smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc(C)c1C 646542 UDGIBRKECZVZHW-UHFFFAOYSA-N 485.509 5.341 0 50 JKAA C[C@H]1CC[C@@H](C)CN1C(=O)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3 647411 JHMGYNJLCXJWGV-OLZOCXBDSA-N 462.903 5.428 0 50 JKAA COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)cc1OC 866933 FSLDYVGVIUBFEH-XHDPSFHLSA-N 470.835 5.059 0 50 JKAA CCc1ccc2oc(-c3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3Cl)nc2c1 1146452 ORXQLMUBAHGYDE-UHFFFAOYSA-N 466.921 5.989 0 50 JKAA CC[C@@H](Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)C(=O)OCc1ccccc1 1775191 VZIJYSUCXDRJJE-OAQYLSRUSA-N 464.901 6.140 0 50 JKAA CC[C@H](NC(=O)c1ccc(OC)c(COc2ccccc2Cl)c1)c1ccc(C(C)C)cc1 2112741 KIGSJWJTWJPEEZ-DEOSSOPVSA-N 451.994 6.932 0 50 JKAA CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 2170733 DTWHDDVWZINBCF-KRWDZBQOSA-N 479.005 6.106 0 50 JKAA Cc1ccc(SCc2nnc(SCC(=O)Nc3ccccc3C)n2-c2ccccc2)cc1 2507661 HPNZWTAJYCRISQ-UHFFFAOYSA-N 460.628 5.907 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1 2507687 DUMCTSXEFAPTNC-UHFFFAOYSA-N 498.439 6.225 0 50 JKAA O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl 2813332 TUDBDWNCGTVVRI-UHFFFAOYSA-N 453.247 6.517 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 2849682 QCHNNTWUHUYMHO-GFCCVEGCSA-N 498.193 6.959 0 50 JKAA Cc1cc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)n(-c2ccccc2)n1 2876495 DABOFLKPYCUDIK-VQTJNVASSA-N 466.467 5.290 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)cc1Cl 2978439 GNISWOXHBPGYJK-UHFFFAOYSA-N 482.812 5.361 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1c2ccccc2Sc2ccccc21 3017499 JOAHJYBQRBIVIB-UHFFFAOYSA-N 492.629 6.856 0 50 JKAA Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 8455558 GBBJXBASWHMJCA-NFKPZMHNSA-N 490.576 6.157 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 8590738 WXYMICZBCDDTCH-UHFFFAOYSA-N 488.941 6.015 0 50 JKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cc(OC)cc(OC)c2)CC1 11818615 NMFCNGLXUZYSEV-UHFFFAOYSA-N 465.512 5.111 0 50 JKAA COc1cccc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@@H]3CCCO3)CC2)c1 12038514 UPOZOZAFRLTFSN-VWLOTQADSA-N 484.710 5.518 0 50 JKAA COC(=O)c1ccc(CNc2nc(C)c(-c3ccn(CCCc4cccc(C)n4)n3)s2)cc1 12040011 PTJMUAJGDRIXGY-UHFFFAOYSA-N 461.591 5.050 0 50 JKAA O=S(=O)(c1c(F)cccc1F)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 12279557 RTVUHXWFHXLIFC-NRFANRHFSA-N 493.597 5.018 0 50 JKAA c1ccc(Cn2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccsc3)CC2)cc1 14955048 WJOTZGNXLWQSJO-QFIPXVFZSA-N 454.665 5.039 0 50 JKAA O=S(=O)(NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1Cl 14981948 QWTODRFMZBNJEN-UHFFFAOYSA-N 495.045 5.211 0 50 JKAA O=C(c1cccs1)N1CCC[C@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 14990840 MLJHIPJDIZQFCL-DEOSSOPVSA-N 474.670 6.059 0 50 JKAA COc1ccc(NC(=O)CC[C@H]2CN(Cc3ccc4ccccc4c3)CC[C@H]2N(C)C)c(OC)c1 15070515 PYYKUHJLZDQMDT-RPLLCQBOSA-N 475.633 5.028 0 50 JKAA CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccccc2)cc1OC 16399835 ZWOKKBMIYNACBR-RUZDIDTESA-N 455.510 5.567 0 50 JKAA O=c1c2c3c(sc2nc(SCc2cccc(Br)c2)n1Cc1ccncc1)CCCC3 20436899 WUACLBXYEBPELS-UHFFFAOYSA-N 498.471 5.835 0 50 JKAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 230022501 QMVAWGWAQABMGF-AZGAKELHSA-N 488.538 5.141 0 50 JKAA Cc1ccccc1[C@H]1[C@@H]2C(Cl)(Cl)[C@]2(c2ccccc2)O[C@@]2(c3ccccc3)[C@H]1C2(Cl)Cl 239433689 YHVRYBGHWQMKOI-NLPWIYRPSA-N 490.257 7.507 0 50 JKAA COc1ccc2c(c1)O[C@]1(c3ccc(OC)cc3O[C@H](C)C(=O)O)CCCC[C@H]1C21CCCCC1 245257224 XGAICFLKIPNUFE-HRUHZFIUSA-N 480.601 6.236 0 50 JKAA COc1ccc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)c(OC)c1OC 253412715 RUHIRPPZKBEXMI-IBGZPJMESA-N 472.493 5.235 0 50 JKAA biogenic Cc1ccccc1NC(O)=c1c(=S)n(-c2cccc(Cl)c2C)c2c3ccc(=O)cc3ccn12 334157760 QFJDOLOKOZXCER-UHFFFAOYSA-N 473.985 5.698 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3coc4ccccc4c3=O)C2=C1O 888089944 QSDRRTVDILSHQA-RUZDIDTESA-N 481.552 5.644 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)Nc2ccccc2OCC)cc1F 1775974516 UJVXIVYVTDQTPW-YADHBBJMSA-N 485.559 6.218 0 50 JKAA CCc1ccc(-c2nnc(O)c3c2CCCC3)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 1848442306 GPNKEFLIDJLOQP-UHFFFAOYSA-N 477.508 5.110 0 50 JKAA COc1ccc(-c2oc3c(O)cc4c(C)c(Cc5ccccc5)c(=O)oc4c3c2CC(=O)O)cc1 1848443492 WBDGDWTYDOHABO-UHFFFAOYSA-N 470.477 5.447 0 50 JKAA CC(C)(C)c1nnc(N2CC[C@@H]3[C@@H](CCCN3C(=O)CC3CCC4(CCCC4)CC3)C2)s1 1875337876 IGQLULJUEMAMLR-LEWJYISDSA-N 458.716 5.794 0 50 JKAA C[C@H](OC(=O)c1n[nH]c2ccc(Br)cc12)C(=O)Nc1ccccc1-c1ccccc1 2325862473 VPMHZTUHFSSSPV-AWEZNQCLSA-N 464.319 5.176 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1cccc(NC(=O)c2cccs2)c1 1122613 UUBQBTDOFOYEAF-GFCCVEGCSA-N 494.425 5.588 0 50 JKAA CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3)[C@H]2c2ccccc2OC)cc1 1123167 WYMOYZUIWFKBDD-PKTZIBPZSA-N 451.906 5.061 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1 1172992 XSWDXSJFZLZROG-UHFFFAOYSA-N 458.754 5.648 0 50 JKAA O=C(Nc1c(C(=O)Nc2ccccc2)cnn1-c1ccccc1)c1ccccc1Br 1188677 JELRMCNRDSVOCW-UHFFFAOYSA-N 461.319 5.139 0 50 JKAA CCCCc1ccc(-c2csc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(=O)OC)cc1 2089640 UHBYGCMWLJTKNF-UHFFFAOYSA-N 474.582 6.760 0 50 JKAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc(OCc2ccccc2)c1 2796760 PBFGIGCIQAJVFP-UHFFFAOYSA-N 487.527 5.118 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 2835657 LPVXTKUHBVJWPG-UHFFFAOYSA-N 493.467 5.282 0 50 JKAA O=C(OCc1ccccc1F)c1cc(-n2nnnc2SCc2ccccc2F)ccc1Cl 2848300 KGAKKNZQHSMTLO-UHFFFAOYSA-N 472.904 5.243 0 50 JKAA Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)c1C 2860732 YOIWKRURSZVMER-UHFFFAOYSA-N 471.888 5.668 0 50 JKAA Clc1ccc(SCc2cccc(CSc3ccc(Cl)c(Cl)c3)n2)cc1Cl 2870822 NJKBNKMYBMRPJN-UHFFFAOYSA-N 461.266 8.280 0 50 JKAA O=C(Nc1ccc2ccccc2c1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1 2979361 WUQRMSLGUXPQSC-LFVJCYFKSA-N 471.354 6.012 0 50 JKAA Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4O)n3-c3ccccc3)n2)cc1 3017593 VLYMXBHKDGEGKD-UHFFFAOYSA-N 499.621 5.803 0 50 JKAA CCN(CC)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(SC)cc1 4483240 NOWVQQPHUNGIEO-NRFANRHFSA-N 456.995 5.055 0 50 JKAA Cc1oc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1C(=O)Nc1ccccc1 8666869 BDNWBWVHRQQBLX-UHFFFAOYSA-N 462.571 6.092 0 50 JKAA O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1-c1ccc(Br)cc1 8927086 KAVWGUXBIQQKTC-VGOFMYFVSA-N 482.175 6.081 0 50 JKAA Cc1cccc(C(=O)NC(NCCOC23CC4CC(CC(C4)C2)C3)(C(F)(F)F)C(F)(F)F)c1 12462728 FQQDOVRVOAPMSX-UHFFFAOYSA-N 478.477 5.121 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccccc3C)cnc2n1C[C@H]1CCCO1 14740369 LVSUOZZGROQLNF-HSZRJFAPSA-N 498.583 5.175 0 50 JKAA CN(Cc1cccc2ccccc12)[C@@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 14987310 AODXSOOXTKGGQO-OAQYLSRUSA-N 450.966 5.235 0 50 JKAA Cc1ccc([C@H]2Cc3c(C(=O)N4CCCC4)c(=O)cc(C)n3-c3ccc(Cl)cc3S2)s1 14991647 CNYJMQORGXRBEB-JOCHJYFZSA-N 471.047 5.795 0 50 JKAA COC(=O)c1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1 14999628 PMPUISNNALLLFZ-HHHXNRCGSA-N 492.591 5.109 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(F)cc2)cc1 16362272 RIWIXZOPNYIHBW-UHFFFAOYSA-N 470.566 5.100 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1c(Cl)cccc1Cl)CC2 19732435 MKWOUJCVYGPWDJ-XMMPIXPASA-N 462.804 6.812 0 50 JKAA O=C(Nc1ccc2c(c1)OCCO2)C(Nc1ccc2c(c1)OCCO2)(c1ccccc1)c1ccccc1 20509416 AZNYDYWIGNWZID-UHFFFAOYSA-N 494.547 5.223 0 50 JKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 25579274 QAJLFPGURJQZRL-ATIYNZHBSA-N 464.949 5.998 0 50 JKAA FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1 66100415 VSMFCZZEKTVDHM-UHFFFAOYSA-N 467.413 7.095 0 50 JKAA in-vivo CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@H]32)C1 257347395 GXAQRLICWHEFJU-SWHKMPCVSA-N 470.694 6.419 0 50 JKAA CC(C)(C)c1ccc(N(C(=O)c2ccccc2)[C@@H](C(=O)NC2CCCCC2)c2cnccn2)cc1 1875362708 PPGMGEGQHWLCAG-AREMUKBSSA-N 470.617 5.611 0 50 JKAA Cc1cc2oc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(C)c2cc1Cl 2050024886 GJDFTMYWUSAFEY-UHFFFAOYSA-N 490.390 7.139 0 50 JKAA Cc1cc(C)cc(OCCn2c(-c3nnc(O)c4ccccc34)nnc2N2Cc3ccccc3[C@@H]2C)c1 2325812303 CDACVLGKUSCBDE-FQEVSTJZSA-N 492.583 5.371 0 50 JKAA Cc1cc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCC3)n(-c2cc(C(F)(F)F)ccc2Cl)n1 2325842886 MDDMGNHSURVNFR-CQSZACIVSA-N 463.887 5.748 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc2)cc1 671248 ZNYJKGCFDONMJD-UHFFFAOYSA-N 481.961 5.665 0 50 JKAA COc1cccc(NC(=O)CSc2nnc(CCc3ccccc3)n2-c2ccc(Cl)cc2)c1 1111724 DLQUZNKGIQFLOG-UHFFFAOYSA-N 479.005 5.445 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)nc1 1116308 WKDNGWHFUDUZMC-UHFFFAOYSA-N 455.128 6.200 0 50 JKAA c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncn4nc(-c5cccnc5)nc4c23)cc1 1138670 YKNVCUPPLXGHEJ-UHFFFAOYSA-N 468.520 6.116 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 1173346 CPNGECDGIQNDLQ-WEVVVXLNSA-N 484.737 5.966 0 50 JKAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1c(Cl)cccc1Cl 1175147 RPYXGDIRVYYKSJ-UHFFFAOYSA-N 483.804 5.476 0 50 JKAA CCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)Cc2ccc(F)cc2)c2ccccc2)C[C@H]1C 2054470 JQKDOCCHMQHUMO-ZBLYBZFDSA-N 458.577 6.458 0 50 JKAA O=C(Nc1c(Br)cc(Br)cc1Br)C(Cl)(Cl)Cl 2172249 HSMHMYNSHQHTRZ-UHFFFAOYSA-N 475.189 5.283 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cccs1 2396758 IFRYFCXWMYPYEC-UHFFFAOYSA-N 480.459 5.795 0 50 JKAA O=C1CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1 2724823 YTXKKERCEXLLPS-QHCPKHFHSA-N 477.294 5.221 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 2850289 VOGDTNRCBQERAN-UHFFFAOYSA-N 487.364 6.133 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br 2853208 DMNKXGNUFZYKTR-UHFFFAOYSA-N 484.137 5.373 0 50 JKAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 2879614 VCZUQLQMQRXWCH-HXUWFJFHSA-N 468.644 5.389 0 50 JKAA CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C 2941127 WCYHQWLFKHIBMV-UHFFFAOYSA-N 486.977 5.329 0 50 JKAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2cccc3cccc(c23)C1=O 8425618 JPUHHCRFVPVPSQ-YTTGMZPUSA-N 488.587 5.957 0 50 JKAA Brc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)cc1 9354840 HFCWVXWVLFCWKC-GOTSBHOMSA-N 457.331 5.253 0 50 JKAA COc1ccc2c(c1)c(CC(=O)OCC(=O)Nc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 10013462 QDKXQFMDAHBXBW-UHFFFAOYSA-N 490.943 5.025 0 50 JKAA COc1cccc(C[C@H](C2CCN(Cc3cccn3-c3cccnc3)CC2)N(C)C(=O)c2ccco2)c1 11841534 OBEURRDOGWTCRC-MUUNZHRXSA-N 498.627 5.069 0 50 JKAA COc1ccc(C(=O)Nc2ccc(N3CCC(N[C@@H](C)c4nc5ccccc5[nH]4)CC3)cc2)cc1 11964968 ZCUPUOMAWCATLQ-IBGZPJMESA-N 469.589 5.143 0 50 JKAA COc1ccc(C(=O)NC[C@H]2Cc3cc(C)cc(-c4nc5ccccc5s4)c3O2)c(OC)c1OC 12079369 ZSPVUZBAPZOUIG-QGZVFWFLSA-N 490.581 5.031 0 50 JKAA Clc1ccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)cc1 12279296 XCXCNFFTLCMVMY-XMMPIXPASA-N 483.081 5.631 0 50 JKAA O=C1NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)N1 16115937 UWDLETLVOLVDNL-MKMNVTDBSA-N 476.541 5.169 0 50 JKAA CC1CCN(C(=O)c2cc(I)ccc2NC(=O)c2cccc3ccccc23)CC1 16293162 OLGWVQVUQZHKLU-UHFFFAOYSA-N 498.364 5.569 0 50 JKAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1nccs1)C2 55228339 FCSQINKNCOXXMK-UHFFFAOYSA-N 474.611 5.614 0 50 JKAA CC[C@H](C(=O)c1ccccc1)[C@@H](c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1 96027402 CEQWENFCDRGOCF-VMPREFPWSA-N 457.614 6.211 0 50 JKAA CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c1ccncc1)[C@]21C(=O)Nc2ccccc21 245309332 CDKPVMWAAKYWAN-GURVGDRESA-N 491.591 5.060 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cc(OC)c(OC)c(OC)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248145105 VSRBDMGVWXVRQL-RLWLMLJZSA-N 480.948 5.617 0 50 JKAA O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H](c2ccccc2)[C@@](C(=O)O)(C(F)(F)F)C1 725242076 DNCINRSIFTUWGT-OZXSUGGESA-N 481.470 5.668 0 50 JKAA COC(=O)[C@@H](C(=O)c1cc(-c2ccccc2)nc2ccccc12)C1CCN(C(=O)OC(C)(C)C)CC1 1857777696 JAJFFBSOOWCDSK-RUZDIDTESA-N 488.584 5.521 0 50 JKAA c1ccc(-n2cc(CNc3ccc(N4CCCCC4)c4ncccc34)c(-c3cccnc3)n2)cc1 1875317524 ATXUEFAOQZSAHV-UHFFFAOYSA-N 460.585 6.085 0 50 JKAA C[C@@H](c1ccc(Cl)cc1)N1C[C@@H](C(=O)N2Cc3cc(Cl)ccc3C[C@H]2c2ccccc2)CC1=O 1875347879 YFDPEQRTCTWXDL-WMDMVVLCSA-N 493.434 6.229 0 50 JKAA Cc1c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)oc2ccc(Br)cc12 2050025042 PKDSTGHKHGEXAW-UHFFFAOYSA-N 463.356 7.033 0 50 JKAA O=C(NCc1cccc(Cl)c1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1073380 LICCMHFGLFYJLG-UHFFFAOYSA-N 452.739 5.643 0 50 JKAA Cc1ccc(-c2nnc(N3CCN(C(=O)CSc4nc5ccccc5o4)CC3)c3ccccc23)cc1 1114894 FNPHTZJQFUJJGI-UHFFFAOYSA-N 495.608 5.187 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccccc1 1186255 UMZHBRFAIKNTQQ-UHFFFAOYSA-N 452.333 5.384 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1216589 CFBVJFNTJZICOX-UHFFFAOYSA-N 459.727 5.372 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2Cl)sc(C)c1-c1ccc(OC)cc1 2105393 UZTGUUACVZLBTF-UHFFFAOYSA-N 464.370 6.007 0 50 JKAA CC[C@@H](C)c1ccc(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)cc1 2191650 WPIBQKLFCONNPK-HXUWFJFHSA-N 495.652 6.467 0 50 JKAA Cc1cccc(-n2c(CSc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2C)c1 2384475 BXYVNFLOWWEHAK-UHFFFAOYSA-N 495.073 6.561 0 50 JKAA Cc1cccc(-n2c(S)nnc2-c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)F)c1C 2790952 NISOQKJKIADELR-IEBWSBKVSA-N 452.534 5.399 0 50 JKAA CCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)ccc1OCCOc1ccc(Br)cc1 2822016 WLHIAFXFKMBDQI-XMHGGMMESA-N 498.329 5.243 0 50 JKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nnc(CSc2ccccc2)s1 2855361 VKRLWQZZAZOIFP-UHFFFAOYSA-N 454.404 5.935 0 50 JKAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1 2856041 CFOZIPVRWDCYNM-UHFFFAOYSA-N 497.773 5.076 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1cccc(Br)c1 2982768 YJZDAQVLNHEIBF-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1 2983002 FENXJUCIDQXBQB-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA COc1ccc2cc(Br)ccc2c1-c1c(OC)ccc2cc(Br)ccc12 4352900 UOJOTOKUVNPQNZ-UHFFFAOYSA-N 472.176 7.202 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3cccs3)=NN1[C@@H](c1ccc(Br)cc1)O2 8426644 FTEWZNXBIBXQGM-YLJYHZDGSA-N 480.214 7.060 0 50 JKAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)CC1CCCC1 11882456 NJYHUFZOYAQGSN-UHFFFAOYSA-N 474.601 5.884 0 50 JKAA CN(Cc1cccc(OC[C@H]2CCCN(C(=O)CC3CCCC3)C2)c1)Cc1ccc2ncccc2c1 11912679 WONCULJFBJCTEB-MHZLTWQESA-N 485.672 6.065 0 50 JKAA CN(Cc1ccc(OC2CCN(C(=O)c3cncs3)CC2)cc1)Cc1cc2ccccc2s1 12196554 YXYVBYCFLKQQDU-UHFFFAOYSA-N 477.655 5.673 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)[C@H]2CCOC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2 12204924 NZCQXBHEONVAFD-SBUREZEXSA-N 499.007 5.189 0 50 JKAA O=C(/C=C\c1ccc(OC(F)F)cc1)Nc1c(Br)cc(F)cc1Br 13959843 JPLIVABMAXHAEL-UTCJRWHESA-N 465.063 5.604 0 50 JKAA CN(Cc1cccc2cccnc12)C(=O)c1cc2cc(C3(O)CCN(C4CCC4)CC3)ccc2o1 15069801 GBEOZZAZOMMMME-UHFFFAOYSA-N 469.585 5.089 0 50 JKAA C[C@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc(Br)c1)C(Cl)=C(Cl)Cl 16133915 UZMLTHKDUIBTGY-BPNCWPANSA-N 481.601 5.787 0 50 JKAA O=C(COc1ccc2ccccc2c1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 16286324 SLUNDCRLCZKYKV-UHFFFAOYSA-N 451.570 5.180 0 50 JKAA CCOc1cc(CN[C@@H](C)c2ccccc2)c(Br)cc1OCC(=O)NCc1ccccc1 16382428 JUSYOTNCNQYBNH-IBGZPJMESA-N 497.433 5.394 0 50 JKAA Cc1c(Cl)ccc2c([C@H](O)CN(CCC(C)C)CCC(C)C)cc(-c3ccc(Cl)cc3)nc12 16990291 SVKGPPILSYWDFE-HHHXNRCGSA-N 487.515 7.945 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)COc4ccc(Cl)cc4C)ccc3o2)cc1OC 22229374 XCWABTZKKOSSFE-UHFFFAOYSA-N 452.894 5.491 0 50 JKAA CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(Cl)c2)nc1 28572587 HEHHFUSMWSTNRS-UHFFFAOYSA-N 467.856 5.270 0 50 JKAA CN1CCN(C(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CC[C@H](C(C)(C)C)C3)CC1 55480127 AZRPLXQDHMAIJE-INIZCTEOSA-N 474.070 5.192 0 50 JKAA BrC1(Br)[C@H]2C[C@]34C[C@H]5C[C@H]5C[C@]3(C[C@H]21)C4(Br)Br 104306886 OSRTYYISXGTZKB-FSKPYACHSA-N 489.871 5.415 0 50 JKAA Cc1ccc2c(-c3ccccc3)c(C3=NN(C(=O)c4ccco4)[C@H](c4ccco4)C3)c(=O)[nH]c2c1 170655457 MQMLEFCLFNTPDK-QFIPXVFZSA-N 463.493 5.681 0 50 JKAA C[C@H](CCC(=O)NCCc1ccccc1)[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 206183948 MHVKIFFTUGYXIJ-SSCBOFOKSA-N 495.748 5.752 0 50 JKAA CN(C)c1cccc(C2=NN(C(=S)NCc3ccccc3)[C@@H](c3ccc(Br)cc3)C2)c1 225498608 PSQGQQLYRGBGLC-XMMPIXPASA-N 493.474 5.741 0 50 JKAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCC4)CC1 245329190 YEPSWLXLNROCGM-SHTZXODSSA-N 475.969 5.172 0 50 JKAA COC(=O)O[C@@H]1CC[C@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1 257347737 SATADCCDWJFFDF-UHOJFQIWSA-N 489.697 7.784 0 50 JKAA COc1cccc(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1F 1875302306 KBCXSRWHEQEYNQ-DEOSSOPVSA-N 480.411 5.339 0 50 JKAA C[C@@H]1CCC[C@H]1CC(=O)NC[C@@H]1CN(C(=O)c2ccsc2C(F)(F)F)Cc2ccccc21 1875346751 MVIFSUBJGHZFGM-SOLBZPMBSA-N 464.553 5.449 0 50 JKAA CCCCn1nc(-c2ccccc2OCCOC)nc1-c1ccc(Br)c2cn[nH]c12 1875349149 ODQOTGWHMFRSFP-UHFFFAOYSA-N 470.371 5.076 0 50 JKAA Brc1ccc2oc(Nc3ccc(CCn4nnc(-c5ccccc5)n4)cc3)nc2c1 1875351593 BIFXQEHJABUZMP-UHFFFAOYSA-N 461.323 5.230 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc2c3c(cccc13)CC2 989844 CSTXRXOCVAPANB-GDLZYMKVSA-N 467.952 5.599 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2)sc(C)c1-c1ccc(OC)c(OC)c1 1118630 NFZBQBKKNBRFPG-HNNXBMFYSA-N 469.559 5.323 0 50 JKAA COc1cccc(Oc2coc3cc(OC(=O)c4ccccc4Br)ccc3c2=O)c1 1127273 JTPMNCGNVMMIGS-UHFFFAOYSA-N 467.271 5.576 0 50 JKAA biogenic COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cc2ccccc2o1 1132608 RQOMGPQKYDVGRZ-UHFFFAOYSA-N 459.552 5.845 0 50 JKAA CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(C(C)C)cc1 1459572 JIRVHUDMKRXRQJ-UHFFFAOYSA-N 463.574 5.312 0 50 JKAA O=C(/C=C/c1cccc(Cl)c1Cl)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 1751171 QGBFFZKHWBFYSG-BQYQJAHWSA-N 458.197 6.999 0 50 JKAA O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)C(c1ccccc1)c1ccccc1 1770853 PJKMLQHBTMUSKP-UHFFFAOYSA-N 466.920 6.851 0 50 JKAA O=C(Nc1cccc(Cl)c1Cl)c1cccc(C(=O)Nc2cccc(Cl)c2Cl)c1 2081215 VZHKDHQPXAMAMX-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA Cc1ccc(-c2nn(CC(=O)Nc3ccc(OC(F)(F)Cl)cc3)c(=O)c3ccccc23)cc1 2192269 UCONHWYVZNAMED-UHFFFAOYSA-N 469.875 5.179 0 50 JKAA COc1ccccc1OCCOc1ccc(Cl)cc1-c1nc2sc3c(c2c(=O)[nH]1)CCCC3 2285070 DUYTUPMRKZWXBF-UHFFFAOYSA-N 482.989 5.650 0 50 JKAA CC(C)COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 2936712 OHZAQSFKCXKUQE-UHFFFAOYSA-N 457.357 6.533 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CC[C@H](C)C2 2967640 XXUYQWMPSDKSNM-HNNXBMFYSA-N 452.551 5.915 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(Br)cc4)ccc3o2)cc1OC 2980036 BQGYOYZAYVPBDM-UHFFFAOYSA-N 453.292 5.527 0 50 JKAA O=C(N[C@@H](C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1)OCc1ccccc1 2997773 TWGLVZPQOQZSLG-AREMUKBSSA-N 483.520 5.245 0 50 JKAA CCN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(COc4cccc(C(F)(F)F)c4)o2)N3)C1 3634153 IJRYCIXFVOIROC-HXUWFJFHSA-N 477.508 5.171 0 50 JKAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)CC1 4045637 JMGOKRKPCMECHI-UHFFFAOYSA-N 497.595 5.280 0 50 JKAA COc1cc(C[C@@H](C)N2CCC(n3c(Cc4ccc(F)cc4)nc4cccnc43)CC2)ccc1O 11790123 YEVSTGSXQNIJHD-LJQANCHMSA-N 474.580 5.144 0 50 JKAA C/C(=C\c1ccccc1)CN1CCC2(CC1)C[C@H]2C(=O)NCC1(c2ccccc2)CCOCC1 11840528 NNACXUMGQZGTBL-WWMDMZBBSA-N 458.646 5.057 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCCCC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2 12325788 XPCQGDVGNHPFRP-DEOSSOPVSA-N 497.035 6.344 0 50 JKAA O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Br 12377070 HHJJXZVATMOPRX-UHFFFAOYSA-N 492.421 5.209 0 50 JKAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2ccc(C(C)=O)s2)O3)c1 14987299 PZRLXYXAANJJPO-KRWDZBQOSA-N 471.962 5.022 0 50 JKAA Cc1cc(=O)oc2cc(OC/C=C3\Oc4c(Cl)cc(Cl)cc4[C@H]3N3CCOCC3)ccc12 16677438 LTOYNVONFBZNAJ-KIMGZJQDSA-N 474.340 5.137 0 50 JKAA COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@H](C)Oc1ccccc1 19808979 PUPHFSCJKAKQBX-AWEZNQCLSA-N 459.329 5.660 0 50 JKAA COc1cccc(CC(=O)N2CC[C@H]3[C@@H](CCCN3C(=O)c3ccc(-c4ccccc4)cc3)C2)c1 43633140 NDZLLZMVVXUEPK-XCZPVHLTSA-N 468.597 5.058 0 50 JKAA COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3=CCCCC3)sc2C(=O)O)CC1 52509439 LNYKGELUODVSNS-UHFFFAOYSA-N 459.652 6.521 0 50 JKAA Cc1csc([C@@H](C)N(C)C2CCN(c3cccc(NC(=O)CCCc4ccccc4)c3)CC2)n1 55154738 UXIHJPVTFCIFSU-JOCHJYFZSA-N 476.690 6.075 0 50 JKAA Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccc(C)cc4Cl)CC3)nc(C)n2)cc1 72442019 NMNNQRDRENZUMO-UHFFFAOYSA-N 450.974 5.153 0 50 JKAA Cc1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)c(C)c1 100113493 UCLGFUBTHKBLNU-FVSZBFQWSA-N 492.013 5.404 0 50 JKAA Brc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(Br)ccc1-2 212802607 CYGGERDBQBUNDY-UHFFFAOYSA-N 490.194 7.680 0 50 JKAA CCOc1ccc(OCC)c(S(=O)(=O)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c1 225538937 SMAIRTPPYVIGBI-UHFFFAOYSA-N 484.357 5.746 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)c(C)c1 245311678 PZQIEIGSQXECJF-DNVJHFABSA-N 466.459 5.373 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 245312516 VJCOJKUPZDCPIP-GSTLAZBSSA-N 482.967 5.292 0 50 JKAA CC(=O)NC[C@@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 253501841 FASZIBYTQUHVDL-SRIRQMGVSA-N 497.720 6.332 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4CC[C@H](C5(C)SCCS5)[C@@]4(C)CC(=O)[C@H]32)C1 257355399 AMYKQYBEEVQDIN-CAHHURBXSA-N 450.710 5.952 0 50 JKAA CCc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 1775965061 ABFHOKREZWPEOK-UHFFFAOYSA-N 458.794 6.193 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](C4CCCC4)C3)c12 1875317892 MBJGZQQBSGHLCV-GOSISDBHSA-N 457.496 6.259 0 50 JKAA Cc1cc(Cn2c(-c3nnc(O)c4ccccc34)nnc2N2CC[C@H](c3ccccc3C)C2)ccc1F 1875322152 KKJGIPPUEMMTBA-NRFANRHFSA-N 494.574 5.392 0 50 JKAA Cc1nc(Cl)c(C)c(=NCC2(C)CCC(NC(=O)[C@H]3CCC[C@H]3c3ccccc3)CC2)[nH]1 1875337703 CRPWYOIZMOSCJA-UBFBPUDLSA-N 455.046 5.230 0 50 JKAA Cc1cccn2cc(-c3nc(-c4ccnc(-n5cncn5)c4)nn3C3[C@@H](C)CCC[C@@H]3C)cc12 1875347175 JSNSRSXCSZVOKZ-OALUTQOASA-N 452.566 5.146 0 50 JKAA CCOCCn1nc(-c2ccc(CC)cc2)nc1C[C@H]1CCN(C(=O)OC(C)(C)C)c2ccccc21 1875348896 GNRTXDAZLWWAGT-HSZRJFAPSA-N 490.648 6.016 0 50 JKAA O=C(Nc1ccccc1)Nc1ccc(-c2nc(-c3ccc4nc(-c5cscn5)[nH]c4c3)no2)cc1 1875353042 VDWBDYXQSWGVCM-UHFFFAOYSA-N 479.525 6.047 0 50 JKAA COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 633520 RHPXXMICOQEZES-UHFFFAOYSA-N 481.371 5.132 0 50 JKAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 738582 UJNOXOYCGOJSJE-UHFFFAOYSA-N 455.602 5.507 0 50 JKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3C)ccc2Cl)c1C 1076176 JWCKELLNSWIAPT-UHFFFAOYSA-N 463.386 5.972 0 50 JKAA COc1ccc(C(CC(=O)NCCc2ccc(Cl)cc2)c2ccc(OC)c(OC)c2)cc1OC 1153003 CZVGFQUJVIPFHR-UHFFFAOYSA-N 483.992 5.255 0 50 JKAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 1169219 FRUFEIFTYVCHAF-UHFFFAOYSA-N 486.874 5.332 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1 2079476 FCPFOBTZFOATTJ-QFIPXVFZSA-N 465.593 7.289 0 50 JKAA CSc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc1 2094849 HRJJBKQRUYLCQN-QHCPKHFHSA-N 458.612 6.364 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1 2848210 YSDYQZXISGUEFT-CYBMUJFWSA-N 498.322 6.164 0 50 JKAA aggregator C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1 2853256 BRRIGZQVIUUFGQ-KRWDZBQOSA-N 476.520 5.316 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 2984364 GUTQZSPNILVENL-UHFFFAOYSA-N 461.612 6.187 0 50 JKAA COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 8594782 JQYVWEYKDHHMNY-UHFFFAOYSA-N 473.554 5.254 0 50 JKAA aggregator O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2 8595285 ZDUGDPBFYCECDP-UHFFFAOYSA-N 492.959 6.314 0 50 JKAA aggregator COc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)oc2ccccc23)cc1Br 9668143 RRBRMSOVSURHLA-UHFFFAOYSA-N 455.333 5.484 0 50 JKAA Cc1ccc2nc(CN3CCC(c4nc5ccccc5o4)CC3)nc(N3CCSCC3)c2c1 11999331 AFQLLZLIPUJKMM-UHFFFAOYSA-N 459.619 5.012 0 50 JKAA O=C(Nc1ccc(C(=O)c2ccncc2)cc1)c1ccc(O[C@H](F)C(F)(F)C(F)(F)F)cc1 12429065 BATXHTVHPJSNDI-FQEVSTJZSA-N 468.353 5.437 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 15227315 PVEXFACEIKLHFN-NAKRPHOHSA-N 468.940 6.254 0 50 JKAA O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 16671505 WPIXSHXQOCVBMT-UHFFFAOYSA-N 486.553 5.807 0 50 JKAA Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1 17162405 QQMRWTWDJUXSCK-UHFFFAOYSA-N 495.004 5.023 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2ccc(Cc3ccncc3)cc2)sc2c1CCCC2 20168517 LXVCUNOTGFGKSX-UHFFFAOYSA-N 451.617 5.598 0 50 JKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12 20615500 TVWSKMOKBQUGLC-UHFFFAOYSA-N 476.252 5.875 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(C)cc2)cc1OC 34848398 APCLAOYBMPAYNH-OFVILXPXSA-N 469.368 6.561 0 50 JKAA COC(=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](OC(C)=O)C[C@H]1C[C@H]3OC(C)=O 118912854 ZKHVKSAMEUAGEN-JSWGAMEVSA-N 490.681 5.708 0 50 JKAA in-vitro Cc1ccc2nc(CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)[nH]c2c1 118915776 PNDIQIYGAYXTNR-XARXUAFMSA-N 462.722 7.460 0 50 JKAA CC(=O)O[C@@H]1CC[C@](C)([C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]3[C@H](C)CCCC(C)C)[C@@H]2C(=O)O)C(=O)C1 248295694 XAJFPZPUIZSONS-SUGZGUSUSA-N 462.671 6.283 0 50 JKAA CC(=O)O[C@@H]1C=C2C[C@@H](SC(C)=O)[C@@H]3[C@H]4CC[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 252695142 VOVJBCRTCDHDSH-ODGNDSTESA-N 460.636 5.215 0 50 JKAA biogenic COc1cccc([C@@]2(C)CCN(C(=O)c3cc4c(C)nn(-c5ccc(Cl)cc5)c4s3)C2)c1 1776002890 KREDZSZBEJMCGI-VWLOTQADSA-N 466.006 5.861 0 50 JKAA Cc1ccccc1-c1cc(C(=O)NCc2coc(-c3ccccc3)n2)c2cnn(C(C)C)c2n1 1776003859 BHQOTOBQTKAAQE-UHFFFAOYSA-N 451.530 5.573 0 50 JKAA COc1ccc(C(=O)N=c2[nH]nc(-c3cn(-c4ccccc4)nc3-c3ccc(C)c(F)c3)s2)cc1 1857799889 LGTBCTOLZDNSQO-UHFFFAOYSA-N 485.544 5.188 0 50 JKAA O=C(Nc1cccc(I)c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 648949 HHMQGHNVFYCNPZ-UHFFFAOYSA-N 490.251 5.191 0 50 JKAA COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1cccc(-c3cnc4ccccc4n3)c1)C2=O 1099243 HWHYNHYNUCLXOI-UHFFFAOYSA-N 473.488 5.898 0 50 JKAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1Cl 1120222 RTVJPXJURCMWKD-UHFFFAOYSA-N 469.777 5.481 0 50 JKAA Cc1ccc(C)c(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 1187217 PJYDAEFJHPXNHC-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA CCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(Br)cc2)cc1 1187534 UDJSCEQNYFIJNV-RUZDIDTESA-N 482.374 5.544 0 50 JKAA O=C(COc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 2083563 KXJVXDCTUZFLDO-UHFFFAOYSA-N 458.486 6.523 0 50 JKAA biogenic CCCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)Nc1ccc(Br)cc1-2 2087165 AFAAHEORNKNWBK-SFHVURJKSA-N 473.352 5.035 0 50 JKAA O=C(N[C@@H](Cc1ccccc1C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 2386922 KSQOLKMHJFBQNA-QFIPXVFZSA-N 455.432 5.240 0 50 JKAA in-vitro COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C 2828333 FTCQHZZDRRXORW-UHFFFAOYSA-N 495.604 6.709 0 50 JKAA CCOc1ccc2ccccc2c1/C=C1\NC(=S)N(c2ccc(Br)cc2)C1=O 2831948 GSTUYYRTZGBWGM-UYRXBGFRSA-N 453.361 5.263 0 50 JKAA Cc1cc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)n(-c2ccccc2)n1 2879026 MFEKKRNJCUFOLH-UHFFFAOYSA-N 484.919 5.492 0 50 JKAA O=c1oc(-c2ccccc2)nc2ccc(Cc3ccc4nc(-c5ccccc5)oc(=O)c4c3)cc12 2924864 DMEPJDXEBHDNNP-UHFFFAOYSA-N 458.473 5.614 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1Cl 2980828 ZMWMXHZNZJKSHT-UHFFFAOYSA-N 469.975 5.458 0 50 JKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cc(Cl)ccc4OC)c3)nc2c1 2991325 VSLCPSHJTAXJLS-UHFFFAOYSA-N 479.989 6.154 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1 2996545 OJWIHHAJQJZEBG-UHFFFAOYSA-N 475.570 5.849 0 50 JKAA O=C(Nc1ccc(Br)cc1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 2998308 HRJZVVLSCNYYQG-UHFFFAOYSA-N 456.167 5.247 0 50 JKAA COC(=O)[C@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1cccc(C)c1Cl)C(F)(F)F 3619695 GXTXXLGHRWRHOC-QGZVFWFLSA-N 499.795 5.212 0 50 JKAA COc1cc2c(cc1NC(=O)COc1ccc(Cl)cc1Br)oc1ccccc12 3642243 WHOLLWJTCFQEKB-UHFFFAOYSA-N 460.711 6.028 0 50 JKAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccn2)n2nc(SCc3ccccc3F)nc2N1 8591648 WKHORTOBRSLVIA-HSZRJFAPSA-N 486.576 5.341 0 50 JKAA Brc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)s1 9601810 BXRWWBJEYYUIMJ-IBGZPJMESA-N 483.416 6.158 0 50 JKAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc3ccccc3[nH]2)CC1 11788453 BDPXXCLUPYBJGZ-HKBQPEDESA-N 482.672 5.535 0 50 JKAA COc1cc(CN2CCC(c3nc(C(F)(F)F)ncc3-c3cccc(F)c3)CC2)cc(OC)c1 11968791 ZAVZIEIEEHOZJA-UHFFFAOYSA-N 475.486 5.698 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 11974245 YXNROUWKHBNYFG-RUZDIDTESA-N 471.626 5.465 0 50 JKAA Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)O[C@@H](C)c1ccccc1Cl 13648514 LLIFMNUXGDHTRO-HNNXBMFYSA-N 474.966 6.321 0 50 JKAA in-vitro COc1ccc2cc([C@H](C)NC3CCN(c4ccc(C(=O)NCc5cccnc5)cc4)CC3)ccc2c1 14982229 BURWPJWYERAGJB-QFIPXVFZSA-N 494.639 5.493 0 50 JKAA CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1OC 16361358 CPRMWJBVVRLEED-GOSISDBHSA-N 483.874 5.033 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)ccc1N1CCCCC1 16425443 OYWLPTIUXDDOHQ-RTWAWAEBSA-N 498.023 5.721 0 50 JKAA O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1ccc(-c2ccccc2)cc1 17888233 UIIBCLVGPYISOA-UDPYREPESA-N 499.566 5.541 0 50 JKAA CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCc1csc(-c2ccccc2Cl)n1 20214889 UAFOBFDOJRTDFL-UHFFFAOYSA-N 491.469 6.908 0 50 JKAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(OC)c4ccccc24)C3)n1 55198875 ZTPPVGMJANTTJN-UHFFFAOYSA-N 456.542 5.322 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1cccc2ccccc12 55529195 KEWSWQFDZVBVKQ-UHFFFAOYSA-N 455.989 6.068 0 50 JKAA O=C(Nc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)c1ccc(Cl)cc1Cl 101648277 ZFQACITYWFNQSJ-GJBDCUKVSA-N 461.732 5.211 0 50 JKAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3c(C)cccc3C)CC2=O)cc1 334161521 BNNSBQCXSRNUTK-UPVQGACJSA-N 499.611 5.012 0 50 JKAA CCOc1ccc([C@@H]2CN(C(C)=O)[C@@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c32)cc1OC 1775965222 XUWJBHVGYAVSDX-DWACAAAGSA-N 474.988 6.312 0 50 JKAA CCCCCCOc1cc(-c2ccc(C=O)cc2)c(OCCCCCC)cc1-c1ccc(C=O)cc1 1848350180 ZEAMUCDDXSYBBL-UHFFFAOYSA-N 486.652 8.564 0 50 JKAA O=C([C@H]1CCC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1)N1CCc2cc(Cl)cc(Cl)c2C1 1875346634 JXKMQODIIQGFGS-WNCULLNHSA-N 493.434 6.058 0 50 JKAA Fc1ccc(C2(Cn3c(-c4ccc(Cl)nc4)nnc3N3C[C@@H]4CCCCC[C@H]43)CCOCC2)cc1 1875347970 ZPGNWNVFYFGWGN-NZQKXSOJSA-N 496.030 5.650 0 50 JKAA O=C(Nc1ccc2c(c1)OCCO2)[C@@H](c1ccccn1)N(C(=O)c1ccccc1)C1CCCCC1 2325826416 AJOBFGBRTFXHMY-AREMUKBSSA-N 471.557 5.008 0 50 JKAA C[C@H](c1ccc(Br)cc1)n1nnnc1N1CCC[C@H](CCCc2ccccc2)C1 2325841623 BOJFFURJWIZRBG-QUCCMNQESA-N 454.416 5.284 0 50 JKAA CCCCn1c(CNc2cc(C)ccc2C(F)(F)F)nc2c1c(O)nc(=O)n2Cc1ccccc1 2325853454 QAQBVNSRMGSHEB-UHFFFAOYSA-N 485.510 5.086 0 50 JKAA O=C(N[C@H](c1ccccc1)c1ccncc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862207 MYEKNZABAWGYER-SSEXGKCCSA-N 496.574 5.456 0 50 JKAA CC1=C(c2ccc(O)cc2)[C@@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21 538631 DUYNJNWVGIWJRI-GDLZYMKVSA-N 457.570 6.027 0 50 JKAA in-vitro CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3ccc(OC)cc3OC)cc12 633271 AGWRUVIKSVQBTA-UHFFFAOYSA-N 480.520 5.579 0 50 JKAA CC(=O)Oc1cccc(OC(=O)Nc2ccc(C)c(NC(=O)Oc3cccc(OC(C)=O)c3)c2)c1 641653 IIPWAHUFXNKWOE-UHFFFAOYSA-N 478.457 5.067 0 50 JKAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)C)cc2)c1 677018 RNWTXGCHZSWYPI-UHFFFAOYSA-N 452.576 5.245 0 50 JKAA COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Cl)cc2)c1 826770 YWWUXQFYIYVNCZ-UHFFFAOYSA-N 451.331 5.055 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12 1101588 GIYGWRIKMADGQE-ZTESRENESA-N 469.540 5.493 0 50 JKAA Cc1c(C(=O)NC(=S)Nc2ccc(I)cc2Cl)oc2ccccc12 1177585 PWKGLONDQGDTDB-UHFFFAOYSA-N 470.719 5.126 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)cc1Cl)N(C(C)=O)c1ccccc1-2 2087237 KGRXBWBRGCDOKS-JOCHJYFZSA-N 486.981 5.155 0 50 JKAA CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2F)c2ccccc2)C[C@H]1C 2317325 KPGUNPHLWXYQCD-ZBLYBZFDSA-N 458.577 6.919 0 50 JKAA O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385941 SZPFLELHTJMABC-SFHVURJKSA-N 480.358 5.374 0 50 JKAA in-vitro O=C(CSc1nccc(-c2ccc(Br)cc2)n1)Nc1c(F)c(F)c(F)c(F)c1F 2805478 XGTCJIAJSVYTND-UHFFFAOYSA-N 490.251 5.332 0 50 JKAA COc1ccc(Cl)cc1NC(=O)Nc1c(C)nn(Cc2ccc(Cl)cc2Cl)c1C 2854596 DDVCTQBBTJUEOM-UHFFFAOYSA-N 453.757 6.161 0 50 JKAA O=C1CC[C@@H]2CN(Cc3cc4c(cc3Cl)OCO4)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1 11813595 NLRFRPNWBHPZHV-UZLBHIALSA-N 480.914 5.101 0 50 JKAA COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1 13831232 VLQTUNDJHLEFEQ-KGENOOAVSA-N 496.651 6.719 0 50 JKAA in-vivo Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc2C1=O 16247306 UHKGPZVZAOTHCS-UHFFFAOYSA-N 482.319 5.451 0 50 JKAA O=C(c1ccccc1)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)n2ccc3ccccc3c12 19800383 IQFKXPGXNODBNO-UHFFFAOYSA-N 458.439 6.595 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)c(Br)c2)cc1 25783132 HXRYCODFIMVKSY-JTHBVZDNSA-N 487.756 6.493 0 50 JKAA O=C(C1CCCCC1)N1CCC(Oc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2)CC1 55224684 NKYHICQJURCGIJ-UHFFFAOYSA-N 496.095 5.612 0 50 JKAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(C(F)(F)F)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 230054731 HVEBVCCBSCCNLB-RBZQAINGSA-N 496.485 5.545 0 50 JKAA Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 245326440 JZQHUOCERVLIIQ-BHIFYINESA-N 453.325 5.353 0 50 JKAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@H](c1ccc(-c3ccc(C(=O)O)cc3)o1)CC(=O)O2 253399140 CPOPMUCYWHLVKW-NRFANRHFSA-N 492.483 6.168 0 50 JKAA biogenic COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6)coc5c43)cc2c1 253623998 YOPURJIVLGIERG-IBGZPJMESA-N 465.461 5.163 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(OC(C)=O)C1 257350259 VYERIIQUXVESKN-QGTXRFQASA-N 498.748 7.667 0 50 JKAA CCCOc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c2ccccc12 1875318948 NDOYAGPFBUWUIQ-UHFFFAOYSA-N 462.354 6.251 0 50 JKAA O=C(Nc1ccc(Cl)cn1)c1cccc(NC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c1 2325849070 CLZXCMPHFIOGGW-FQEVSTJZSA-N 460.925 5.233 0 50 JKAA Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)cc1Br 2325869958 DCECANRWORYHNO-UHFFFAOYSA-N 464.812 5.802 0 50 JKAA O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1 628301 CRYSBAJLADBZBY-UHFFFAOYSA-N 486.622 5.022 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1 657314 LHLTWWWKZSKKDB-UHFFFAOYSA-N 485.831 5.065 0 50 JKAA O=C(Nc1nc2ccccc2s1)c1ccc(COc2ccc(I)cc2)o1 669379 WADMBCCVSWJDSN-UHFFFAOYSA-N 476.295 5.325 0 50 JKAA O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCCCC1 681679 RPOYHWLEVNVGSV-UONOGXRCSA-N 491.739 5.585 0 50 JKAA COc1cc(Br)c(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 1011777 ZTMHBAZYWRSBMN-APSNUPSMSA-N 454.729 5.361 0 50 JKAA O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccc(F)c(F)c1 1076960 AOWWNZKFSXLHJV-UHFFFAOYSA-N 456.905 5.597 0 50 JKAA COc1ccc(Cc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)cc1 1079121 IIQCBLFVHWYFLW-UHFFFAOYSA-N 474.611 5.336 0 50 JKAA COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4nc5ccccc5s4)c(C)oc3c2C)cc1OC 1737817 IMAUBWDSPTZBFC-UHFFFAOYSA-N 487.533 5.923 0 50 JKAA biogenic O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccccc1F 1788395 XSPXXOQVFZIZTL-UHFFFAOYSA-N 455.235 5.706 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2-c2ccc(Cl)cc2)cc1 1856285 NMQKCDMZVZHCQU-UHFFFAOYSA-N 466.969 6.074 0 50 JKAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1cccc(Br)c1 2054223 PJIAIJPVHJTTFF-UHFFFAOYSA-N 458.377 6.223 0 50 JKAA CSc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc1 2094846 HRJJBKQRUYLCQN-HSZRJFAPSA-N 458.612 6.364 0 50 JKAA CCOc1ccc(NC(=O)Nc2nnc(CSCc3ccc(Cl)cc3Cl)s2)cc1 2211393 LIPYNUARGVXGSL-UHFFFAOYSA-N 469.419 6.321 0 50 JKAA Cc1cc2nc(-c3cc(NC(=S)NC(=O)c4ccc(F)cc4)ccc3Cl)oc2cc1C 2222881 HJUGTBTUISGABK-UHFFFAOYSA-N 453.926 6.031 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)c1ccc(F)cc1 2362663 ONFZGBSEZCQGEM-UHFFFAOYSA-N 469.335 5.262 0 50 JKAA CC(C)c1cc2c(s1)N[C@H](c1ccc(COc3c(Cl)cc(Cl)cc3Cl)o1)NC2=O 2737979 AEKPJVXHDLUNRW-GOSISDBHSA-N 471.793 6.858 0 50 JKAA Cc1nn(CCc2nnc(-c3sc4cc(Cl)ccc4c3Cl)o2)c(C)c1Br 2786337 AXPVYUMNWOJUDM-UHFFFAOYSA-N 472.195 6.077 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(F)ccc3F)n2)cc1 2799340 JETBMZXXCCBTOJ-UHFFFAOYSA-N 469.435 5.570 0 50 JKAA O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1cccc(-c2nc3ccccc3s2)c1 2829111 UEDSABFISKKAOV-UHFFFAOYSA-N 499.646 6.465 0 50 JKAA CCCCOc1ccccc1[C@@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1 2978150 UFHOAKJCBGGGDN-LJQANCHMSA-N 473.396 5.705 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)cc1 2984937 KVNIHDSRYAYLQB-UHFFFAOYSA-N 487.625 6.726 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1cc2ccccc2o1 2998555 CCIVTYZWJHKMPG-UHFFFAOYSA-N 482.348 6.675 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)c1 3051473 XLXFNPZXXBFMQN-HXUWFJFHSA-N 480.848 5.869 0 50 JKAA COc1ccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(OC)c1 6924559 GYQXFGXNHPKJIN-UHFFFAOYSA-N 467.469 5.284 0 50 JKAA CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)cc1 8604882 UMNSSYYVJVADJT-UHFFFAOYSA-N 499.592 5.878 0 50 JKAA Cc1ccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccc(C)cc2)cc1 8609733 RSYNSPZJVYOJOT-UHFFFAOYSA-N 480.586 5.894 0 50 JKAA aggregator CCCC[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 9202255 OFTLGTNOKPTYNF-QGZVFWFLSA-N 474.171 6.094 0 50 JKAA O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 9637497 RHFMOOIGEUEFAI-MZKRTTBSSA-N 490.865 5.236 0 50 JKAA Cc1ccccc1C[C@H](C1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1)N(C)C(=O)C1CCC1 12036736 RCDHKDGYHBBXBY-HHHXNRCGSA-N 492.635 5.205 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(C(=O)/C=C/c1ccc(F)cc1)CC2 12149522 UDLGQGPHXVIVON-FWFQWLPWSA-N 496.626 5.806 0 50 JKAA Cc1cccc(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@H]3CCCN(C)C3)C2)n1 15004331 KQYDXVIVSUIEDV-QFIPXVFZSA-N 477.674 5.542 0 50 JKAA CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 16133827 DYMUCYBWUKKYSE-KDXFCVBFSA-N 475.588 5.788 0 50 JKAA O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(c2cccc(Cl)c2)CC1 20437399 VEUCLDMDOQOFSH-UHFFFAOYSA-N 463.368 5.566 0 50 JKAA O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(c2ccc(Cl)cc2)CC1 20458076 XGUBXJDQZAITET-UHFFFAOYSA-N 463.368 5.566 0 50 JKAA O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCC2)c1sc2cccc(F)c2c1Cl 20522672 FMZAGAFGWMYAPC-UHFFFAOYSA-N 485.005 6.426 0 50 JKAA Nn1c(Cc2cccs2)nnc1S[C@@H](CC(=O)c1ccc2c(c1)CCC2)c1ccccc1 45067846 RQTPVKUYKZWPQU-QHCPKHFHSA-N 460.628 5.239 0 50 JKAA CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)Nc2ccccc2CN2CCc3ccccc32)C1 170621676 CEVMSXQOFFCTGU-JOCHJYFZSA-N 464.610 5.113 0 50 JKAA CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4[C@H]3CC(=O)[C@@]2(O)C1 257357626 PCJXVBZMVCVQGW-LDXYIOCZSA-N 472.710 6.355 0 50 JKAA CN(c1ccc(Cl)cc1)[C@H](C(=O)NCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1 261494994 BSTBGFGSCUSWAV-FQEVSTJZSA-N 468.306 5.901 0 50 JKAA Cc1ccc(-n2[nH]c(C(=O)N(Cc3ccc4[nH]ccc4c3)Cc3cccs3)cc2=O)cc1C 2325873398 GAADQHDXAJOXRE-UHFFFAOYSA-N 456.571 5.168 0 50 JKAA CN(CC(=O)NCCc1ccc(N2CCCCC2)cc1)[C@@H](c1ccccc1)c1ccc(F)cc1 2332239408 QWYQAWKMXWCZNN-LJAQVGFWSA-N 459.609 5.196 0 50 JKAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl 1177715 PPPSRLUCWBIKNT-UHFFFAOYSA-N 483.804 5.476 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2C)cc1 1455322 VGDFIGDQPUCGQK-UHFFFAOYSA-N 464.978 5.636 0 50 JKAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cc2ccccc2oc1=O 1819786 SYHKLGISMHJSCQ-UHFFFAOYSA-N 498.354 5.713 0 50 JKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c2ccccc2)cc1 1850615 LNPNKSXPIIMVBQ-MHZLTWQESA-N 474.516 6.493 0 50 JKAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)[C@]1(C)CC1(Br)Br 2103299 CTAYRXYQEQJTPG-INIZCTEOSA-N 493.602 5.175 0 50 JKAA Clc1ccc(-c2nnc(-c3ccc(OCc4ccc(Br)cc4)cc3)o2)c(Cl)c1 2192254 OQBVADRDXAAZAC-UHFFFAOYSA-N 476.157 7.052 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccccc3c2=O)cc1 2220575 VDOOLWQHDFPLHU-UHFFFAOYSA-N 469.488 5.444 0 50 JKAA O=C(Nc1nnc(CSCc2ccccc2Cl)s1)Nc1ccc(Cl)cc1Cl 2328111 GDMAYTJUWPQHJM-UHFFFAOYSA-N 459.811 6.576 0 50 JKAA O=C(c1ccc(COc2cccc(Cl)c2)o1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1 2764325 XKFDOWPXPLWIAQ-UHFFFAOYSA-N 454.998 5.095 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4c5ccc(F)cc5CC[C@H]4C)c3n2)cc1 2769867 CBFUZYOIYLUZMK-OAHLLOKOSA-N 450.464 5.763 0 50 JKAA COc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)ccc1OCc1ccccc1 2928819 KNIRQBUJADARKA-NDEPHWFRSA-N 466.625 6.821 0 50 JKAA CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12 2938318 CSAXZDOPQZJHFF-FPMFRTRJSA-N 481.901 6.104 0 50 JKAA O=S(=O)(c1ccc(F)cc1)c1ccc(-c2ccc(S(=O)(=O)c3ccc(F)cc3)cc2)cc1 2968228 NDTOCQNXMGILGR-UHFFFAOYSA-N 470.518 5.297 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(I)ccc1Cl 2982192 IGUSQHJZOWYMKV-UHFFFAOYSA-N 460.020 5.869 0 50 JKAA O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccccc1Br 2999713 ALNITSICPHHWFJ-UHFFFAOYSA-N 468.401 5.853 0 50 JKAA CC(C)(C)c1ccc(C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(F)cc2F)cc1 3000333 JQQCRQTZMOFGDR-UHFFFAOYSA-N 490.550 5.986 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OCc1ccccc1)Nc1ccccc1-2 3460817 FESCSIJOKQYLFD-VWLOTQADSA-N 486.597 6.131 0 50 JKAA CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](Sc1ccc(C(=O)O)cc1)[C@@H](O)CCCC(=O)O 3787144 PKJINWOACFYDQN-RBVMPENBSA-N 472.647 6.657 0 50 JKAA in-vitro FC(F)(F)c1cccc(-c2nc3n(c2Br)NC(c2ccc(Cl)cc2)=CS3)c1 5298035 IFCNMRUQQILCFG-UHFFFAOYSA-N 472.717 6.633 0 50 JKAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCC(c4ccccc4)CC3)c21 11790695 KMUPEZNNNKCQOX-UHFFFAOYSA-N 488.632 5.221 0 50 JKAA O=C(NCCc1ccc(F)cc1)c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1 14981629 HAANTFIOMANTFK-UHFFFAOYSA-N 490.550 5.167 0 50 JKAA O=C1CC[C@@H]2CN(Cc3cccc(OCc4ccccc4)c3)CC[C@@H]2N1CCc1ccccc1F 14995534 ZNOIHWDDEUEMDL-UHSQPCAPSA-N 472.604 5.460 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1 16361761 IFHATTNICWADCD-UHFFFAOYSA-N 472.610 5.880 0 50 JKAA Cc1ccc([C@H](CCNC(=O)C[C@@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)c2ccco2)cc1 16392045 OGRVQTLNNYAFGT-PVHODMMVSA-N 459.630 6.605 0 50 JKAA O=C(c1cc(-c2cccnc2)nc2ccc(Br)cc12)N1CCC(Cc2ccccc2)CC1 16392298 VSBVJHBDXDBRMH-UHFFFAOYSA-N 486.413 6.154 0 50 JKAA Cc1cc(-c2nnc(SCc3ccc(Br)cc3)n2C[C@@H]2CCCO2)cs1 20352952 BNJSWSBVOPSYRC-KRWDZBQOSA-N 450.427 5.549 0 50 JKAA COc1ccc(/C=C/C2=NN(c3cc(C(F)(F)F)ccc3Cl)[C@@H](c3ccc(OC)cc3)C2)cc1 22019125 QWTJYZDRFLWHNC-NXCUKIJISA-N 486.921 7.397 0 50 JKAA O=C1OC(c2ccccc2)=N/C1=C\c1cc(Br)ccc1OCc1ccccc1F 22238516 HXHFFKZYQXFDRZ-MOSHPQCFSA-N 452.279 5.512 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccc2c(Cl)cccc12 55529331 VXKIKADDSFYUKM-UHFFFAOYSA-N 455.989 6.068 0 50 JKAA O=C(c1cccs1)N1CCC[C@@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 67804226 IXGYJYDDWPPOAE-HSZRJFAPSA-N 493.648 5.141 0 50 JKAA O=[S@](C1=CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(F)cc1 95918153 KAVCHEAVDZHBBJ-MGBGTMOVSA-N 469.572 6.413 0 50 JKAA O=C(NC[C@H](C(=O)O)c1ccc(Br)cc1)OCC1c2ccccc2-c2ccccc21 140799004 KIFIKVVGKMSJRH-NRFANRHFSA-N 466.331 5.156 0 50 JKAA COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@@H](O)c1cccc2ccccc12 214829725 BDFILYYATTXFLA-SVBPBHIXSA-N 484.393 7.025 0 50 JKAA O=C(NC1CCC(CC2CCC(NC(=O)[C@H]3C[C@H]4CC[C@H]3C4)CC2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 245227402 GRLOPYRBEPJKGO-WWZQNCMOSA-N 454.699 5.599 0 50 JKAA C(/C=C/c1cc(-c2ccccc2)[s+]c2ccccc12)=C1c2ccccc2Sc2ccccc21 685944694 QGDNLDUGKWYMGZ-UHFFFAOYSA-N 457.643 9.459 0 50 JKAA CC(C)(C)Cc1nc(-c2cccc(C(=O)Nc3ccc(NC(=O)OC(C)(C)C)cc3)c2)no1 2325776617 BPTZEUDWVCVEEP-UHFFFAOYSA-N 450.539 5.925 0 50 JKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccn(Cc2ccccc2)n1 2325825232 JFXICIHZUUQHLE-VWLOTQADSA-N 478.379 5.693 0 50 JKAA COc1ccc([C@H]2CCCN2C(=O)N[C@H]2CCCN(c3ccc(Cl)cc3Cl)C2=O)cc1OC 2325828408 GHYHREBQKLZDCI-RBUKOAKNSA-N 492.403 5.053 0 50 JKAA O=C(Nc1ccc(Cl)cc1C(=O)N1CCCC[C@@H]1CCO)c1ccc(Cl)cc1Cl 644184 GHMTULFQLLFBCL-OAHLLOKOSA-N 455.769 5.276 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 714904 JOKVALZAIZKDHR-RDTXWAMCSA-N 499.276 5.831 0 50 JKAA Cc1ccccc1Cn1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccccc2)N3)cn1 884569 FHQBFFIBVPGUAV-IFMALSPDSA-N 480.494 5.349 0 50 JKAA CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 955519 FJVNBSWIAWKYLC-UHFFFAOYSA-N 458.436 5.374 0 50 JKAA Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1)S(C)(=O)=O 1115194 SLSALNDIBUVGEL-UHFFFAOYSA-N 470.594 5.881 0 50 JKAA CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2Cl)NC(=S)N1 1126632 FHXFYSCQTIMEHD-XMMPIXPASA-N 478.017 5.028 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)o1)Nc1nc(-c2ccc(Br)cc2)cs1 1143155 WIGPJGGNFLHYDP-UHFFFAOYSA-N 487.404 5.277 0 50 JKAA O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc(I)cc1 1422943 BZZJYESIWUECRB-UHFFFAOYSA-N 460.749 5.285 0 50 JKAA Cc1ccc([C@]2(C)CC(C)(C)N(C(=O)COc3ccc(Cl)cc3Cl)c3ccccc32)cc1 2081232 UMNLFIAHDUDXLP-MHZLTWQESA-N 468.424 7.202 0 50 JKAA CC[C@@]1(C)Cc2c(sc3nc(SCCc4ccccc4)n(-c4ccc(OC)cc4)c(=O)c23)CO1 2294160 BRYXNVGSXMRWFZ-MHZLTWQESA-N 492.666 6.032 0 50 JKAA COC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1ccc(Br)s1 2758591 WIBNDLUOVCJBSM-UHFFFAOYSA-N 491.215 6.585 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NC(c4ccccc4)c4ccccc4)c3n2)cc1 2769744 BEXABOGHAKUYBG-UHFFFAOYSA-N 468.507 6.162 0 50 JKAA Cc1cc2sc(NC(=O)c3cc(I)ccc3Cl)nc2cc1Cl 2835739 TWUKOXJDYVPVAF-UHFFFAOYSA-N 463.127 5.768 0 50 JKAA O=C(Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1)c1ccccc1Br 2836459 TYTNJOJHYSWLPR-UHFFFAOYSA-N 476.421 5.026 0 50 JKAA CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)cc1OC 2865733 LCKKUJPJYWJTCH-RUZDIDTESA-N 473.525 5.709 0 50 JKAA Cc1ccc([C@H](NC(=O)C(C)C)c2c(OC(=O)COc3ccccc3)ccc3ccccc23)cc1 2870036 ZIZSQKZJSAHNGV-LJAQVGFWSA-N 467.565 5.994 0 50 JKAA Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nnc(SCC(=O)c3ccc(Cl)cc3)n21 2905676 XMTRVTIEOJSVON-UHFFFAOYSA-N 481.002 5.340 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(O)c(OC)c1)Nc1ccccc1-2 2913063 WDKUMVFZPNHYFL-SFHVURJKSA-N 475.368 5.021 0 50 JKAA O=C(Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCCCC2)c1ccccc1F 2965574 GIXMMPXOBAYDRT-UHFFFAOYSA-N 458.558 6.814 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 5226658 UVZUFUGNHDDLRQ-KRMBXRBRSA-N 490.772 9.253 0 50 JKAA biogenic COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 9994986 WPHJRLHMTMHOMB-MRXNPFEDSA-N 497.060 7.066 0 50 JKAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N3CCCC[C@H]3c3ccccn3)c21 11911650 OXVIFRIAPPJIEL-SANMLTNESA-N 497.599 5.453 0 50 JKAA COc1ccc(C(=O)CCC(=O)N2CCC[C@H](c3ncncc3-c3ccccc3Cl)C2)cc1 12509670 KAKZGBLLMVSOEJ-IBGZPJMESA-N 463.965 5.175 0 50 JKAA CC1=CC[C@H](c2cnc(-c3ccccc3)c(C)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 13596590 HFFURULWVNLDKA-VEEOACQBSA-N 494.660 7.189 0 50 JKAA COc1ccccc1-c1cc2c(n(Cc3ccccc3)c1=O)CCN(Cc1nc(C(C)C)cs1)C2 14537720 KTZGMIHVYFNFTB-UHFFFAOYSA-N 485.653 5.710 0 50 JKAA O=C(NCc1cc2ccccc2s1)c1ccc(CN2CCC[C@H](c3ccccc3)CC2)[nH]c1=O 14889008 AWQIEWWCCLNZPZ-NRFANRHFSA-N 471.626 5.289 0 50 JKAA Cc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)Cc3c(C)noc3C)c(N(C)C)nc2c1 14989214 UMQKJGPSKRTABT-UHFFFAOYSA-N 474.580 5.167 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc(F)c2F)CC1 14998540 KWSKIJWSTFPCLF-VWLOTQADSA-N 470.535 5.601 0 50 JKAA CCCC[C@@H](C(=O)Nc1ccccc1C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18032911 CDMLFWJMFJIZRD-NGTCRZMDSA-N 478.592 5.385 0 50 JKAA C[C@@]1(c2ccc(Br)cc2)Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 19880608 GCHNJUCRQBHDOX-GGAORHGYSA-N 453.767 6.519 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@]2(O)C1)C1=CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3 25553043 CEDKWZJCQJEHLF-VCPWRFBUSA-N 454.695 7.161 0 50 JKAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccccc1 222204340 DOMKDVRQFVLOLZ-MZLPPYGWSA-N 491.381 5.255 0 50 JKAA COC(=O)CN1[C@H](c2ccccc2F)Nc2ccc(Br)cc2[C@H]1c1ccccc1 244933343 CMQRMWRIVMLJJV-DHIUTWEWSA-N 455.327 5.277 0 50 JKAA CCOc1ccc(-c2nc(COC(=O)[C@@]3(C)CCc4c(C)c(O)c(C)c(C)c4O3)co2)cc1 1875342762 GIMORWWXDCECPO-AREMUKBSSA-N 451.519 5.198 0 50 JKAA COC(=O)Cc1cccc(C(=O)N[C@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)c1 2325825687 ZGVHGCBTWMVCSA-XMMPIXPASA-N 470.352 5.163 0 50 JKAA CCC[C@H](NC(=O)c1ccc(-n2cnc3ccccc32)cc1)C(=O)Nc1cccc(N2CCCC2)c1 2325875465 SPYHHXPEKNDOJJ-SANMLTNESA-N 481.600 5.163 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccc(Br)cc3)c2)cc1 651396 IGANUZOUADKFIP-UHFFFAOYSA-N 484.346 5.466 0 50 JKAA Cc1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 824173 IASHTAZOQFZZRB-UHFFFAOYSA-N 456.567 5.643 0 50 JKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)cc4)cc3n2)cc1 1164893 GSNVEFZDQFUDHP-UHFFFAOYSA-N 451.324 5.142 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc5ccccc5cc4OC)cc3n2)cc1 1183011 WJCRHRMVKFHNJV-UHFFFAOYSA-N 497.580 5.026 0 50 JKAA Cc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc3c2)cc1 1778959 TWADCUXEUXPQCF-UHFFFAOYSA-N 487.861 6.458 0 50 JKAA CCOC(=O)[C@@H](CC)Oc1cc2oc(C)c(-c3nc4ccccc4s3)c(=O)c2cc1CC 1836953 HYDMWQXAJJGSPQ-GOSISDBHSA-N 451.544 5.661 0 50 JKAA CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)NCc3ccccc3)c3ccccc3n2)c1 2108583 LBIMCTMGWJTRLC-UHFFFAOYSA-N 455.583 5.494 0 50 JKAA CCn1cc(-c2cc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c3ccccc3n2)cn1 2808552 MWYINILNJJIGNJ-UHFFFAOYSA-N 494.452 5.172 0 50 JKAA COc1cc(NC(=O)CSc2nccc(-c3cccc(OC(F)F)c3)n2)ccc1OC(F)F 2809023 HWJHKXBVKVQHBG-UHFFFAOYSA-N 483.443 5.086 0 50 JKAA Cc1nn(Cc2cccc(C(=O)Nc3ccc4oc(=O)cc(C(F)(F)F)c4c3)c2)c(C)c1Cl 2836781 YVDPQBBQQHDGTL-UHFFFAOYSA-N 475.854 5.579 0 50 JKAA COC(=O)c1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1 2972529 ZLBYDOKLXVPMQO-UHFFFAOYSA-N 491.594 5.374 0 50 JKAA O=C(COC(=O)c1cc(-c2ccccc2)nc2ccc(I)cc12)c1ccccc1 2995707 CKIMPWLNRMYWHX-UHFFFAOYSA-N 493.300 5.546 0 50 JKAA Cn1c(SCc2cccc3ccccc23)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 2999294 FCBRIDVDYCPQJY-UHFFFAOYSA-N 485.012 6.833 0 50 JKAA COC(=O)c1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1 4787301 NNMCKJSIVILJBL-VWLOTQADSA-N 466.541 5.367 0 50 JKAA O=C(NC1CCCCC1)c1ccc(CSc2nc3cccnc3n2Cc2cccc(F)c2)cc1 8590172 OAKHCZNWLYCILB-UHFFFAOYSA-N 474.605 5.974 0 50 JKAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)CCC(F)(F)F)c(C)o3)cc2)s1 11783350 MXLJARVWCSSESJ-UHFFFAOYSA-N 481.496 5.069 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)Cc2ccon2)c2n1-c1ccccc1S[C@H](c1ccc(F)cc1F)C2 11978554 VTHAOTJHBCLCGD-DEOSSOPVSA-N 493.535 5.074 0 50 JKAA COc1cc(OC)cc(C(=O)N2CCC[C@@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)c1 12184728 XHWCXOUQTDAYAQ-HXUWFJFHSA-N 498.558 5.382 0 50 JKAA CC1(C)CCC[C@@H](N2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3Cc2ccccc2)C1 14740738 WFQRUULKXRRKPR-AREMUKBSSA-N 488.676 5.282 0 50 JKAA CC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2CCCc1ccccc1 14752077 GWCSKJWKZMBRHM-AUSIDOKSSA-N 492.620 5.031 0 50 JKAA CC(C)CN(C)C(=O)c1cn(C(C)C)cc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c1=O 15002204 ZDPGPRGKRRAXDX-RUZDIDTESA-N 494.035 5.330 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1nc(SCc2ccccc2)ncc1Cl 16448380 OXNLPHGFHHBAKJ-UHFFFAOYSA-N 458.292 6.347 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=C3CC[C@@]2(O)C1)CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C 36371809 VFKGROIRTKLJCN-ONGMJTNISA-N 458.727 7.465 0 50 JKAA C[C@@H](CCc1ccc(-c2ccc(F)cc2F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 45068707 MVDWRWMXTNICJG-NRFANRHFSA-N 469.019 6.672 0 50 JKAA O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 101376739 CCZVRNHXLAKDKF-WJQBNGMASA-N 472.371 6.417 0 50 JKAA COCCn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)c2ccccc21 225414491 CQKBSWPNKYDERR-YFOIWNFJSA-N 475.677 5.032 0 50 JKAA C[C@H](OC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1)C(=O)c1ccccc1 239159674 MOYAGNGTQRBWKQ-FIRPXTFZSA-N 481.548 5.188 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239248107 YBQPGWOYHUSZTJ-KPARWEMLSA-N 486.877 5.169 0 50 JKAA C[C@@H](Cc1cccc(C(F)(F)F)c1)N[C@@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239302830 FPWRBYYVUCZOKC-SRHRPABHSA-N 476.026 7.806 0 50 JKAA COc1ccc(CCOc2ccccc2[C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1 253395913 AQVDHBQQXOBHCI-RUZDIDTESA-N 494.543 5.694 0 50 JKAA biogenic CCS(=O)(=O)Nc1cccc(N2CCC(NCCC(c3ccccc3)c3ccccc3)CC2)c1 299799341 RAWDAQMXEYKPOQ-UHFFFAOYSA-N 477.674 5.229 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc4c(c3)OCO4)C2=C1O 888089531 KWYLMCVCJSCXNS-XMMPIXPASA-N 457.530 5.266 0 50 JKAA CC(C)(NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1)c1ccc(C(F)(F)F)cc1 1875329926 LHPWBRFNUXCMDL-UHFFFAOYSA-N 468.928 5.988 0 50 JKAA O=C(N=c1cc(-c2ccccc2Cl)o[nH]1)NCc1ccc2oc(-c3ccc(F)cc3)nc2c1 1875353009 UGTMBSAMBFRSDB-UHFFFAOYSA-N 462.868 5.686 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3ccc(OC)cc3)cc12 637445 VKXIOKRLTCLUAY-UHFFFAOYSA-N 479.330 5.180 0 50 JKAA CCOc1ccc(NC(=O)Cn2cnc3scc(-c4ccc5ccccc5c4)c3c2=O)cc1 936974 BXVMSRYLAAFIDF-UHFFFAOYSA-N 455.539 5.316 0 50 JKAA Cc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)cc1 958118 GUDIFHHQXUIELI-UHFFFAOYSA-N 483.442 5.608 0 50 JKAA Cc1cc(C)c(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c(Cl)c1 1113773 NXZSFAIHOCTJSY-UHFFFAOYSA-N 486.753 5.940 0 50 JKAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F 1143056 YSKBNNGJJOZJKS-UHFFFAOYSA-N 485.339 5.101 0 50 JKAA Cc1ccc(N[C@@H](NC(=O)c2ccccc2)C(Br)(Br)Br)cc1 2706757 NREAJZQUFAGURI-HNNXBMFYSA-N 491.021 5.002 0 50 JKAA O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCCOc2ccc(Cl)cc2)s1 2824285 UJQHMXHMLOWSHA-UHFFFAOYSA-N 455.392 5.801 0 50 JKAA O=C(Nc1ccc(I)cc1C(F)(F)F)c1ccc(OCc2ccccc2)cc1 2849693 YWTHKNSLEFBWHS-UHFFFAOYSA-N 497.254 6.141 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2850465 FPCZMIHODNFTCI-GFCCVEGCSA-N 463.283 5.255 0 50 JKAA Cc1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5C)oc(=O)c4c3)cc2c(=O)o1 2896234 BFIDGBOICMZRRM-UHFFFAOYSA-N 472.500 6.307 0 50 JKAA CCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)sc(C)c1C 2922422 ANWDHIFAIVQMCJ-UHFFFAOYSA-N 458.583 6.626 0 50 JKAA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCOc1ccc(C)cc1 2991354 DHUALKXCZFSWPK-KQWNVCNZSA-N 477.944 5.849 0 50 JKAA CC[C@](C)(Oc1ccc(C2(c3ccc(O[C@](C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O 3872098 BMOVQUBVGICXQN-MKPDMIMOSA-N 468.590 6.201 0 50 JKAA world Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccc2c(Br)cccc12 6430161 HVZWUXWGFCOYFN-UHFFFAOYSA-N 458.315 6.366 0 50 JKAA COC(=O)c1sc2nc(CN3CCC4(C=Cc5ccccc54)CC3)ccc2c1NC(=O)C(C)C 11979698 IOQSULZQVQYVJT-UHFFFAOYSA-N 475.614 5.238 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cc4ccccc4n3C)CC2)N(C)Cc2ccccn2)c1 12135877 ADQRQTQVQQKDNH-LJAQVGFWSA-N 496.655 5.177 0 50 JKAA COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4ccc(-c5ccccc5)cc4)CC[C@@H]32)cc1OC 12136043 NKYNEZGNLMGXLH-SXOMAYOGSA-N 498.623 5.067 0 50 JKAA Cc1ccccc1CSc1nnc(CN(C)Cc2c[nH]nc2-c2ccccc2)n1C[C@H]1CCCO1 12338079 UVJYDDGSCVAMKX-XMMPIXPASA-N 488.661 5.080 0 50 JKAA COc1ccccc1C(=O)NC(NCCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F 12371724 ZGVCYNNCQMYOQI-UHFFFAOYSA-N 478.477 5.442 0 50 JKAA CSc1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 13586565 JNBBJUHCODFLEG-XMMPIXPASA-N 451.680 5.285 0 50 JKAA in-vitro COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 16448272 GLGJSWDHCKRITG-QFIPXVFZSA-N 465.594 5.262 0 50 JKAA C[C@@H](Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)C(=O)c1ccccc1 18084969 VFDWXUJPPVWZPS-ZXLJMPJZSA-N 499.566 5.733 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1[C@@H]1C[C@H]1c1ccc(C)cc1 20214308 HRROPYSKFPTJLF-LSDHHAIUSA-N 495.863 6.569 0 50 JKAA Cc1cccc(N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)nc4c(C)cccc34)CC2)c1C 20417728 CUZGQUVXCQQRNQ-UHFFFAOYSA-N 470.016 6.443 0 50 JKAA FC(F)(F)c1cc(-c2cccs2)nc(-n2nc(C34CC5CC(CC(C5)C3)C4)cc2C(F)(F)F)n1 20613881 XURIZJOHGDWTMZ-UHFFFAOYSA-N 498.496 6.896 0 50 JKAA COc1ccc(OC)c([C@@H](C)NC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1 22298615 UEXZKYSSHGDNSG-JOCHJYFZSA-N 451.566 5.916 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)c(Cl)c1 25577127 AFOVRNHWUQIOMV-RSXGOPAZSA-N 479.794 8.042 0 50 JKAA COc1ccc(OC)c([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1 25583382 YBFHMFSAXAYUOQ-URXFXBBRSA-N 483.337 5.848 0 50 JKAA COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Br)c2)c1 25784020 JMSFZLIYMHEQKG-BJKOFHAPSA-N 487.357 5.262 0 50 JKAA CC(C)[C@@H]1CC[C@H](C)/C(=C/c2ccc(/N=C/c3ccc(N4CCC(c5ccccc5)=N4)cc3)cc2)C1=O 32603784 KTGPUYWMMKMQBX-JAKQKPMDSA-N 489.663 7.706 0 50 JKAA COc1ccc(/C(=C(/CC(C)C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1 95918074 KECNNCSXZJZARI-NVQSTNCTSA-N 455.642 7.175 0 50 JKAA Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1 239331270 KKCMMLXLGVOXCG-IBVKSMDESA-N 485.049 6.541 0 50 JKAA CN(CC(=O)NC(C)(C)C)Cc1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 241515684 OHAHKJBMFRDHIX-RZFKFIIISA-N 484.084 5.485 0 50 JKAA CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(Cl)C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 257358145 RXKYIIACANRIHP-YRKXTUCGSA-N 491.200 8.813 0 50 JKAA O=C(O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@]12CCCCCC2(F)F 1857779522 FTRGVLUKDPZJOP-RCZVLFRGSA-N 455.501 5.538 0 50 JKAA O=C(c1ccc(Cl)c(Cl)c1)c1ccccc1C(=O)N1Cc2ccccc2[C@@H](n2cccn2)C1 1875346589 IJWMMTDQHMMCRS-DEOSSOPVSA-N 476.363 5.666 0 50 JKAA COc1ccc2c(c1)[C@H](C(=O)O)CCN2C(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 1875351137 MBMBITOTPLHITH-IFXJQAMLSA-N 462.933 5.692 0 50 JKAA CC[C@H](C(=O)N[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)O)c1cccc(C(F)(F)F)c1 2325876037 IYPYUMJSMCLRBX-XZOQPEGZSA-N 471.475 5.803 0 50 JKAA COc1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(OC)cc1Br 943332 GASZUAFTPMZZKE-UHFFFAOYSA-N 451.704 5.335 0 50 JKAA COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(C)cc2)c(OC)c1 1080496 VSHMIDTUBDMWAX-VWLOTQADSA-N 454.530 5.290 0 50 JKAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 1119243 HROSXMXGFAZSKA-UHFFFAOYSA-N 486.874 5.332 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)Cc2ccc(Cl)c(Cl)c2)cc1 1142238 HNRXIQVLMSANHV-UHFFFAOYSA-N 499.366 5.410 0 50 JKAA CC(=O)c1ccc(NC(=O)c2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)cc1 1163425 SDZCUTZJQWQJAO-UHFFFAOYSA-N 455.564 6.542 0 50 JKAA Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)o2)cc1 1166225 VTQASKLGBFTPOR-UHFFFAOYSA-N 476.396 5.574 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)c(C)c2)c2cccc(C)c2)cc1 1169742 JDXUEXVMAOXBOL-UHFFFAOYSA-N 487.419 5.208 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5o4)c(O)c3)o2)cc1 1207475 ZSGFNWXCOVAXRF-UHFFFAOYSA-N 468.465 5.889 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2ccncc2)cc1 1247628 OBSISQKLEUHJQK-UHFFFAOYSA-N 470.385 5.675 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2F)c1C 1438209 YEAKOPMMSWLVES-UHFFFAOYSA-N 490.940 5.296 0 50 JKAA Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(Cc2cc(C)cc(C(C)(C)C)c2O)c1 1691387 LKALLEFLBKHPTQ-UHFFFAOYSA-N 460.658 7.505 0 50 JKAA aggregator,in-vitro O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1ccc(F)cc1 1770979 NADKLNLUNNLYLX-UHFFFAOYSA-N 462.782 6.491 0 50 JKAA biogenic O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1cc(C(F)(F)F)ccc1Cl 1788398 UERVSIMRXIKQAW-UHFFFAOYSA-N 473.834 6.150 0 50 JKAA biogenic CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCc3ccccc3C)cc12 1799050 HTWUOKNAOMYZAN-UHFFFAOYSA-N 465.343 6.926 0 50 JKAA biogenic CCc1ccc(-c2nc3cc(NC(=O)c4ccccc4I)ccc3o2)cc1 2055618 MKDIWKLSXLUXBP-UHFFFAOYSA-N 468.294 5.914 0 50 JKAA CCOc1ccc(-c2cc(C(=O)Nc3cc(C(C)(C)C)on3)c3cc(Br)ccc3n2)cc1 2108197 YZOOBKKLSGEWDN-UHFFFAOYSA-N 494.389 6.601 0 50 JKAA Clc1ccc2c(c1)C1=C([C@@H](c3ccc(Br)cc3)O2)[C@H](c2cccs2)N2NC=NC2=N1 2245292 NHTDUBIZKDIOPE-LEWJYISDSA-N 497.805 5.968 0 50 JKAA CC(C)Cn1c(SCc2ccc(Br)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 2283235 YWEKBJKRMBETTN-UHFFFAOYSA-N 493.492 6.020 0 50 JKAA CCOCCCn1c(S)nnc1-c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(C(C)C)cc1)N2 2791698 TZCFNHGMEUXFFM-MJGOQNOKSA-N 494.587 5.641 0 50 JKAA CCCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2862072 LRBKYCZNVKXQDL-HHHXNRCGSA-N 497.547 5.673 0 50 JKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cccc(I)c1 2879690 XJZBKVWRBGZZDF-UHFFFAOYSA-N 470.266 5.360 0 50 JKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 3770771 OGUJWOYOBTVVBD-UHFFFAOYSA-N 451.935 5.674 0 50 JKAA CC(C)CCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 4017278 YEEGQAOMHDUUER-NBAFEDJBSA-N 465.549 5.286 0 50 JKAA Cn1c2ccccc2c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)nc21 6444402 YVCSCCIZKHIDSG-UHFFFAOYSA-N 455.568 5.438 0 50 JKAA O=C(CCC(F)(F)F)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12219217 WZLLVMXTQYHAAQ-SANMLTNESA-N 469.503 5.616 0 50 JKAA COc1ccc2[nH]cc(CCNC(=O)c3cc4nc(-c5ccc(F)cc5)cc(C(F)(F)F)n4n3)c2c1 13961433 LSCNXKHEIVZRSK-UHFFFAOYSA-N 497.452 5.017 0 50 JKAA CCCCn1nc(C)c2c(C(=O)Nc3ccc(N4CCCCC4)c4nonc34)cc(C3CC3)nc21 13961462 AUVVVRRWMXURPF-UHFFFAOYSA-N 473.581 5.196 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 15227275 KPGACXOSHLYONZ-NZQKXSOJSA-N 467.750 5.855 0 50 JKAA O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 16361379 ZDLLNXVXNVVQSK-UHFFFAOYSA-N 466.518 6.026 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Br)cc2)cc1OC 25579025 ZERPTEMWFSAFLE-HYBUGGRVSA-N 499.792 6.362 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)cc2)cc1 102649577 XXNIEIPUPLVDFF-CTOUCQIYSA-N 464.521 5.351 0 50 JKAA Brc1ccc(C2=NN3[C@H](c4ccc(-c5ccccc5)cc4)Oc4ccccc4[C@H]3C2)cc1 245256056 NAFCGHQMVAHEHY-IAPPQJPRSA-N 481.393 7.358 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(Cl)cc1 245328186 SYDQJPRGIOPDIL-VGESOYHRSA-N 463.986 6.478 0 50 JKAA O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1nc2c(F)c(F)c(F)cc2s1 499618276 OGJZRSYLBBCPJJ-UHFFFAOYSA-N 481.550 5.023 0 50 JKAA COc1ccc(C[C@@H]2CCN2C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)cc1 1776002940 NNIHJSMMSKXCHZ-KRWDZBQOSA-N 451.979 5.515 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C 1857624771 QNCSSTYPDRITJP-PQUFNGJNSA-N 491.760 8.648 0 50 JKAA biogenic Brc1ccc2nc(NCc3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cnc2c1 1875351762 HULXTQOFMOTGCI-UHFFFAOYSA-N 466.382 7.338 0 50 JKAA CSc1cccc([C@H](NC(=O)c2cnoc2Cc2ccccc2)c2ccc(F)c(F)c2)c1 2325825398 OTPNGEWUIDVQOZ-DEOSSOPVSA-N 450.510 5.785 0 50 JKAA Cc1nc(-c2ccc(CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)nc4onc(C)c34)cc2)no1 2325853665 YJMGELOHRPDDRM-UHFFFAOYSA-N 493.445 5.505 0 50 JKAA CC[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)C1CCCCC1 2325861089 FMDSDKWJRJTQGU-AREMUKBSSA-N 453.590 5.630 0 50 JKAA CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)cc1 1058070 SKOZFVQEVSLVCF-GOSISDBHSA-N 462.644 6.164 0 50 JKAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 1139258 KMRASPQZBKWBET-UHFFFAOYSA-N 468.884 5.193 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2cccnc2)cc1 1250467 KAJRTSYQZCYIKO-UHFFFAOYSA-N 499.518 5.478 0 50 JKAA CCCCC(=O)Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 2238397 GGWDIGCZWMFKSR-UHFFFAOYSA-N 454.695 5.882 0 50 JKAA CCOC(=O)c1c(N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)sc(C(C)=O)c1C 2688131 ORQPHEBECRSBPW-IBGZPJMESA-N 491.824 5.282 0 50 JKAA Cc1cccc(Cl)c1OCc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)o1 2802148 LJZVRMUPZOMLSO-UHFFFAOYSA-N 456.893 5.264 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)COc4ccc5c(C)c(C)c(=O)oc5c4)cc3)sc2c1 2825848 ZTWWLWWDQZUIJI-UHFFFAOYSA-N 470.550 6.012 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N[C@H](C)c1cc(OC)ccc1OC 2853373 STUWSDSGEKUCHD-CQSZACIVSA-N 456.589 5.267 0 50 JKAA O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 2872133 IAWZMEPFSLLKLR-UHFFFAOYSA-N 488.922 6.337 0 50 JKAA Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 2872439 QXYGICYNZZRSKL-UHFFFAOYSA-N 498.910 5.486 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1c(F)cccc1Cl)Nc1ccc(Br)cc1-2 2878335 WFZNPZCBEQSFIU-OAHLLOKOSA-N 453.724 5.319 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccccc1Br 2978431 BZFJOHFMEWSVRT-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA Cc1c(C(=O)Nc2cccc(Cl)c2)oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12 3048511 FMTCQXHJGXXFQV-UHFFFAOYSA-N 460.983 5.600 0 50 JKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 8426725 NBSNEZZFFBOEIU-URXFXBBRSA-N 481.777 6.163 0 50 JKAA C[C@H](NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)c1ccccc1 8444743 DKNGMEDSYHMMPF-IRWQIABSSA-N 493.327 5.797 0 50 JKAA Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)c2cc(C)nc4c(C)c(C)ccc24)CC3)c1 11963247 QKZHHZRVWDQERL-VWLOTQADSA-N 455.602 5.658 0 50 JKAA Cc1ccc(CN(C)C(=O)c2cc(NC(=O)CC3CCCC3)cc3nc([C@@H]4CCCO4)n(C)c23)cc1 12034595 ARWJXUMEEFWYFD-VWLOTQADSA-N 488.632 5.524 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(CCCc3ccccc3)CC2)c1 12097265 CBSIANLKMCVZPE-UHFFFAOYSA-N 464.613 6.026 0 50 JKAA COc1cccc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)c1 12217692 PVYJQUGXTAPQGQ-SANMLTNESA-N 463.549 5.277 0 50 JKAA COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)c2cc1OC 13684375 ZXGIBSBJQLLUEE-UHFFFAOYSA-N 473.554 5.480 0 50 JKAA in-vitro COc1ccc(CN(C(=O)c2ccc(N3CCOCC3)cc2)C2CC2)cc1OC1CCCCCC1 14976255 JGEBCWBCZTVMAU-UHFFFAOYSA-N 478.633 5.438 0 50 JKAA COc1cc(CNc2nc(C)c(-c3ccn(Cc4cccc(F)c4)n3)s2)cc(OC)c1OC 15005180 UEKXCLSCMLTXDK-UHFFFAOYSA-N 468.554 5.140 0 50 JKAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NCCc5cccc(F)c5)cc4c3)CC2)c1 15005510 PMUQEPOSEDUQRX-UHFFFAOYSA-N 486.587 5.336 0 50 JKAA COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1ccc(OCc2ccccc2)cc1 16400994 CXSGWNUEDSJZKZ-HSZRJFAPSA-N 464.974 5.022 0 50 JKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2cccc(Oc4ccc(Cl)cc4)c2)[C@H]3CCC1 22078063 LRCFORHOLPKIQA-NDEPHWFRSA-N 457.017 7.679 0 50 JKAA CN(C)c1ccccc1-c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 95100134 OJSUMCAPWVGUFO-UHFFFAOYSA-N 497.707 8.464 0 50 JKAA O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 101300483 PHACWRYIYIAOLP-HUUCEWRRSA-N 463.748 5.155 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 138214625 VDLQWSWYCJAKST-IDPBPBMLSA-N 483.630 5.883 0 50 JKAA CN(C(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)Nc2ccccc2CN2CCc3ccccc32)C1 170621677 CEVMSXQOFFCTGU-QFIPXVFZSA-N 464.610 5.113 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(C)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 248148790 ISMNVDQZCRUTBB-RDGATRHJSA-N 467.352 6.063 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 253499059 CNHACNVJEKRLHF-AZXTZDMISA-N 455.683 5.761 0 50 JKAA biogenic CC(=O)OC[C@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257350568 YMUBNMQWOJKNJR-IVMPGVIJSA-N 462.627 5.072 0 50 JKAA Cc1nc(N2CCC(C(=O)N[C@H](c3ccccc3)c3ccncc3)CC2)nc2ccc(C(C)C)cc12 299767281 QLWDNLPGJSXDRA-MUUNZHRXSA-N 479.628 5.579 0 50 JKAA Cc1ccc([S@](=O)(O)=Nc2nc3ccccc3nc2-[n+]2ccc(CCCc3ccccc3)cc2)cc1 334157374 QHACDYNFYBUYCD-UHFFFAOYSA-O 495.628 6.022 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3coc4ccccc4c3=O)C2=C1O 409414337 UEXZFGWHFODZEW-QHCPKHFHSA-N 453.498 5.178 0 50 JKAA CC(C)(C)[C@@H](NC(=O)c1cc(-c2ccc3ccccc3c2)on1)c1nc(-c2ccccc2)no1 1775975449 AYOFQSDJRITUEN-QHCPKHFHSA-N 452.514 6.062 0 50 JKAA CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCOCC2)cc1 1775975572 IUZZAVBHXMYMSZ-HHHXNRCGSA-N 483.612 5.596 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 1776004675 XQHYSBDESGJUBL-JONQCZDFSA-N 473.414 6.998 0 50 JKAA O=C(c1cc(-c2ccc(Br)cc2)on1)N(Cc1ccc(F)cc1)c1ccccn1 1857798613 QWKLGYZCSHOZCQ-UHFFFAOYSA-N 452.283 5.485 0 50 JKAA C[C@@H]1Cc2cc(-c3nn(-c4ccccc4)cc3CNC(=O)c3cccc4ccccc34)ccc2O1 2050024740 DYVPRBXKXCKVST-HXUWFJFHSA-N 459.549 5.946 0 50 JKAA Cc1cc(C)cc(Oc2cccc(F)c2NC(=O)c2cc(-c3cccc(-c4nn[nH]n4)c3)no2)c1 2325871620 SCNCYSMPANFOLB-UHFFFAOYSA-N 470.464 5.322 0 50 JKAA O=C(Nc1ccc(F)cc1F)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865933 KWZCPGWRNISNHQ-DGCLKSJQSA-N 462.831 5.789 0 50 JKAA Cc1cc(-c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)ccc1NS(=O)(=O)c1ccccc1 1001430 JDIKGJXBVUJVIH-UHFFFAOYSA-N 492.622 5.572 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(-c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1 1085381 KIGCAJZRHSYZGW-UHFFFAOYSA-N 480.564 5.733 0 50 JKAA C[C@@H](Nc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12)c1ccccc1 1105631 KXPJFPAUWAFATE-LJQANCHMSA-N 471.992 5.419 0 50 JKAA CC(=O)Nc1ccc2nc(SCc3ccc(C(=O)Nc4ccc(C)cc4C)cc3)sc2c1 1112479 LZLOGDZAMPETKV-UHFFFAOYSA-N 461.612 6.416 0 50 JKAA CCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(SCc3nc4ccccc4[nH]3)nc2s1 1113065 HDUDGPVYQHSHHZ-UHFFFAOYSA-N 452.992 5.832 0 50 JKAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c(C)c1 1147974 NYMLINVONYFQGC-UHFFFAOYSA-N 480.611 5.367 0 50 JKAA COc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1172428 LTVDSLPPGOFPKO-UHFFFAOYSA-N 493.412 5.453 0 50 JKAA C[C@H](OC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1)C(=O)c1ccccc1 1178508 IVXZAPBXVNBKEI-ZDUSSCGKSA-N 468.292 5.222 0 50 JKAA O=C(N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccccc1 1232186 WTWVBKSPLGTEGC-GOSISDBHSA-N 452.794 5.253 0 50 JKAA O=c1c2cnn(-c3ccccc3)c2nc(-c2ccc(Cl)cc2)n1-c1ccc(Br)cc1 2452265 KCSXPQZNRWZJTJ-UHFFFAOYSA-N 477.749 5.654 0 50 JKAA Fc1ccccc1[C@@H]1C2=C(N=C3NC=NN31)c1cc(Cl)ccc1O[C@@H]2c1cccc(Cl)c1 2542263 OWSFVLHOUDHDMA-DHIUTWEWSA-N 465.315 5.937 0 50 JKAA Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5C6c7ccccc7C(c7ccccc76)[C@@H]5C4=O)cc3)sc2c1 8935040 FDPFTHGTRKQKIE-QYVZARNFSA-N 498.607 6.668 0 50 JKAA O=C(CSc1nc(O)cc(CSc2ccc(Cl)cc2)n1)Nc1ccc(Cl)cc1Cl 10493706 QBKJLFDYXLSBRO-UHFFFAOYSA-N 486.833 6.166 0 50 JKAA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 12411047 HCFIDDJQDFAIBW-UHFFFAOYSA-N 450.560 5.649 0 50 JKAA Cc1ccc(-c2ccc(C(=O)N3CCC(n4c(C5CCC5)nc5cccnc54)CC3)cc2)cc1 12454600 HQLOLVCMGUTQMU-UHFFFAOYSA-N 450.586 6.152 0 50 JKAA Cc1ccc(Cl)cc1N1CCN(C[C@H](O)COc2ccc3cc(Br)ccc3c2)CC1 12462365 QMWMZFXQQJAGCE-QFIPXVFZSA-N 489.841 5.126 0 50 JKAA Fc1ccccc1CN1CCC(c2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)CC1 14956252 GKLNZZALDSDDPC-HSZRJFAPSA-N 466.626 5.116 0 50 JKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)c1ccc2c(c1)OCO2 14996210 UCNNFWYMNRMRAQ-UHFFFAOYSA-N 484.552 5.236 0 50 JKAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 15821812 RRLYDUQFTOQLFM-UHFFFAOYSA-N 478.658 5.223 0 50 JKAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1csc(C)c1-c1ccc(C)cc1 20214192 SEQWGOXDDCEWOR-UHFFFAOYSA-N 497.089 6.372 0 50 JKAA FC(F)Oc1ccc(-c2nn(-c3cccc(Cl)c3)c(-c3ccc(OC(F)F)cc3)c2Cl)cc1 20617867 FTJVGCRYWWFORJ-UHFFFAOYSA-N 497.275 7.716 0 50 JKAA Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1 72442497 UAHYPGLQLIGLBO-UHFFFAOYSA-N 453.531 5.090 0 50 JKAA O=C(Nc1ccc(N2CCC(NC[C@H](c3ccc(F)cc3)N3CCCC3)CC2)cc1)C1CCCC1 95500512 VWWKRUDDXRRPIS-MUUNZHRXSA-N 478.656 5.350 0 50 JKAA O=C(Nc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2O)cc1)c1cc(Cl)cc(Cl)c1O 96023932 BXCYRLWUZSCKSU-UHFFFAOYSA-N 486.138 6.216 0 50 JKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 253614008 DESKMGPXRKEZPC-WMMVPUMYSA-N 490.681 5.708 0 50 JKAA Cc1cccc(Br)c1Cn1cc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CC3)nn1 1875336492 GLFGNCHZWPZRHO-UHFFFAOYSA-N 469.383 5.362 0 50 JKAA O=C(c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1)N1CCC[C@H](c2ncc(-c3ccccc3)[nH]2)C1 2325875424 RDQWWXUQTSAHDR-NRFANRHFSA-N 481.987 6.293 0 50 JKAA CCOC(=O)c1ccc(NC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 628314 AOSOOYKUBJSUFV-LJQANCHMSA-N 457.357 5.751 0 50 JKAA O[C@H](CN1CCCCCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 642143 ZIOYWGCSOXUXSD-QGZVFWFLSA-N 480.244 5.556 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2ccc(COc3ccccc3Br)cc2)n1 652234 FVBLTQFTHXWIJX-UHFFFAOYSA-N 476.374 5.834 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 1066846 ZKVKIHPGHXNASI-UHFFFAOYSA-N 463.814 5.176 0 50 JKAA COc1cc(C)ccc1OCCn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O 1161285 JKRDMSFDSGBTMF-UHFFFAOYSA-N 465.347 5.222 0 50 JKAA Cc1ccc(C)c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 1176530 YXCKXRJEARIKNM-JOCHJYFZSA-N 467.352 5.456 0 50 JKAA Cc1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Br)cc3)cnn2-c2ccccc2)cc1 1216627 UPJAKUFADSMUEP-UHFFFAOYSA-N 475.346 5.448 0 50 JKAA CCOCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 1771711 LOQZJSBVDIMFJS-LJQANCHMSA-N 474.509 5.599 0 50 JKAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1nc(-c2ccccc2)n[nH]1 2312879 XBHHZEYOENTBHK-NDEPHWFRSA-N 468.626 6.085 0 50 JKAA Cc1ccc2oc(-c3cccc(N4C(=O)c5ccc(-c6nc7cc(C)ccc7o6)cc5C4=O)c3)nc2c1 2369393 QTXRWRHIXIQPDU-UHFFFAOYSA-N 485.499 6.720 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2-c2ccccc2)c1 2752254 QOIWUAKYGHFGJY-UHFFFAOYSA-N 480.593 6.039 0 50 JKAA CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C 2841111 VBJNAVVKAWGHNC-UHFFFAOYSA-N 489.439 5.008 0 50 JKAA CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1 2851203 XKGLVGIPXGPMOQ-UHFFFAOYSA-N 455.798 5.732 0 50 JKAA CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)c1ccccc1 2868407 DUTBGRAUYOWOML-UHFFFAOYSA-N 450.391 5.591 0 50 JKAA CCOc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1Br 2881609 NOOKCXFPDRBXND-UHFFFAOYSA-N 451.320 5.586 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1Cl 2979240 CSYPMOPNDROYBZ-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(OC)cc4)ccc3Cl)nc2c1 2979906 KTGLQSZXQSFQQP-UHFFFAOYSA-N 465.962 5.846 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1c(C)cc(Br)cc1C 2991140 LLUPHGDBQOPBSS-UHFFFAOYSA-N 462.196 5.508 0 50 JKAA Cc1c(C(c2ccccc2Cl)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4010335 UFONIYNPVGGYAN-UHFFFAOYSA-N 499.014 5.116 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)N4CCCC[C@@H]4C)sc3n2)cc1OC 6182419 GWTLTHNIYKSBSX-LBPRGKRZSA-N 479.524 5.596 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)CC1 6298472 UACFQWIPSHUCSF-UHFFFAOYSA-N 457.961 5.526 0 50 JKAA S=C(Nc1ccccc1)c1c(-c2ccccc2)nc2n(Cc3ccccc3)c3ccccc3n12 8461920 VJVBBZWELXNDEH-UHFFFAOYSA-N 458.590 6.792 0 50 JKAA COc1ccc([C@H]2[C@H](C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C2CCCCC2)cc1 9776117 JENKZPZRFLLTTE-SXOMAYOGSA-N 469.585 5.651 0 50 JKAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N(C)Cc3ccsc3)c2n1Cc1ccccc1 11785142 ZGGXUXZNYLLDFR-UHFFFAOYSA-N 460.603 5.321 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2cccnc2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1)C2 12098545 ZSDONSXZSMVWRP-DEOSSOPVSA-N 488.012 5.514 0 50 JKAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCC45CC6CC(CC(C6)C4)C5)c3N2)c1 12371561 YFWJUZHJKYULTD-UPAYFYNVSA-N 488.554 5.498 0 50 JKAA COc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cccc(F)c2)c(OC)cc1Cl 12416659 HKYMCITYQBUPGM-DEOSSOPVSA-N 492.938 5.774 0 50 JKAA Cc1cc(Cl)ccc1OCCCc1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C(C)(C)C)n1C 13322906 DEGDVUHATVXAJB-UXHICEINSA-N 493.117 5.602 0 50 JKAA CCOc1cc(/C=C/c2ccc3cccc(OC)c3n2)cc(I)c1OC(C)=O 15016816 DAQAKONAXVIOEL-CSKARUKUSA-N 489.309 5.342 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1 16116024 SZHVDTOBQOKADB-UHFFFAOYSA-N 455.923 5.195 0 50 JKAA Cc1ccc(-c2nc(CSc3nnc(-c4csc5c4CCCC5)n3C(C)C)cs2)cc1 20394177 LATCIKAMPBWDTM-UHFFFAOYSA-N 466.701 7.191 0 50 JKAA COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN(Cc3nc4ccccc4[nH]3)C2)n1 20776192 SWSSJONHVLDSKR-FQEVSTJZSA-N 489.645 5.147 0 50 JKAA O=C(c1ccc(F)cc1)[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 25560598 BQZFLOGGVURRFG-NFBKMPQASA-N 485.740 5.994 0 50 JKAA COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 226075086 XZFCCYUBVDNNQY-GOSISDBHSA-N 475.555 5.155 0 50 JKAA Cc1cc(C23C[C@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)c(C)cc1C12C[C@H]3C[C@@H](CC(C(=O)O)(C3)C1)C2 239331292 KKWSTNUZBHRNAI-LJQPCZLASA-N 462.630 6.149 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@@H]4[C@]5(C)CCC[C@](C)(C(=O)O)[C@@H]5CC[C@@]34C=C2C(C)C)cc1 239433571 YAHGOSRWKWIBRM-JAMMAXCTSA-N 489.656 6.010 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)[C@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)CC2 242155950 WUPKGAKUJDLKFP-VAXXYWNWSA-N 487.543 6.062 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C[C@H](O)[C@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 257349252 MUKOGWNBXRLZHQ-KWSMLHROSA-N 474.682 5.335 0 50 JKAA Cc1cc(C(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2cnn(C3CCCC3)c2n1 1775968589 WXYXONCGCFDGFD-HSZRJFAPSA-N 493.611 5.024 0 50 JKAA Cc1cc(-c2nn(-c3ccccc3)cc2-c2n[nH]c(=NC(=O)c3cccs3)s2)ccc1F 1857799864 JFLIQJNSROXTOR-UHFFFAOYSA-N 461.547 5.241 0 50 JKAA CC(=O)c1ccc(Nc2ccccc2C(=O)N2CCc3cc(C)cc(Br)c3C2)cc1 1875347043 POTIJUWEDFKJCM-UHFFFAOYSA-N 463.375 5.902 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)c1 648685 VWSVVJJAYAWZHC-UHFFFAOYSA-N 469.526 5.085 0 50 JKAA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 825881 RPQSUBAUJPTZIT-HNNXBMFYSA-N 451.206 5.061 0 50 JKAA CCC(=O)N(CC[C@@H](c1ccccc1OC)[C@@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 856796 MAWILFLLCURRME-ISKFKSNPSA-N 453.623 5.822 0 50 JKAA biogenic O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1ccc2c(c1)OCO2 947690 AXXVVJIYWKIADN-UHFFFAOYSA-N 455.948 5.471 0 50 JKAA O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1ccc(Br)cc1 1096029 VEGZMFJSZZGEQI-UHFFFAOYSA-N 459.365 5.165 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1Cl 1118134 ATHIGGVBBUSNJH-UHFFFAOYSA-N 498.410 5.607 0 50 JKAA CSc1cccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 1138582 VAVBLQSQDMCECC-UHFFFAOYSA-N 481.426 5.549 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 2069125 IZFSXBJVLJJFRQ-UHFFFAOYSA-N 490.625 5.321 0 50 JKAA biogenic CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)c(OCC)c1)N(C(C)=O)c1ccccc1-2 2094791 SWYVSLYZNNBCGW-VWLOTQADSA-N 494.617 5.672 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CCSCCC(=O)Nc1cc(Cl)ccc1OC 2096455 GZCCAAKEXNKXFD-UHFFFAOYSA-N 457.379 5.101 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 2188575 MMRRPMAOYJBRJE-UHFFFAOYSA-N 482.030 5.629 0 50 JKAA Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)c(Cl)c3)nnc2-c2ccncc2)cc1 2375823 GTXQBUDMPFSVMZ-UHFFFAOYSA-N 455.370 5.920 0 50 JKAA CCOc1ccccc1-c1cc(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)c2ccccc2n1 2738186 SPKUEFGPSDLSGU-UHFFFAOYSA-N 483.568 7.124 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CC[C@@H](c1ccccc1)C2 2743566 BBSGOYQFWITANL-QGZVFWFLSA-N 471.525 6.051 0 50 JKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 2814237 OMRLYTXREVPOAI-UHFFFAOYSA-N 470.381 6.491 0 50 JKAA O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc(-c2ccccc2)cc1 2843978 PGZAMZMUOGPEOP-UHFFFAOYSA-N 485.996 6.386 0 50 JKAA COc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)c1 2861780 ZBOXCRUHLSNQBM-XMMPIXPASA-N 459.929 5.817 0 50 JKAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)cc3N2)c1 2876409 RUXPMPYXJKRNGJ-RXVVDRJESA-N 456.468 5.145 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 2887599 FTADPKIEXDNYNT-UHFFFAOYSA-N 465.358 5.364 0 50 JKAA CC1(C)Cc2ccccc2C(=C(C(=O)Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)N1 8716693 JKIKUIHEOVAHOW-UHFFFAOYSA-N 480.395 5.906 0 50 JKAA Cc1ccc(Cl)cc1NC(=S)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl 13329429 CIQLFYDAIXHIJD-UHFFFAOYSA-N 460.217 6.662 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1cccc(OCc2ccccc2)c1 16361664 NDIDVSHWDNPRET-UHFFFAOYSA-N 495.598 5.979 0 50 JKAA O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCC(Cc2ccccc2)CC1 16676404 ZVZBDKHVVJDIDK-UHFFFAOYSA-N 485.425 6.759 0 50 JKAA C[C@@H]1CCO[P@@](=O)([C@H](Nc2cc(Cl)cc(Cl)c2)c2ccc(Br)cc2)O1 39834309 FHLHPLJVGYWYMP-WJCFKCMCSA-N 465.111 6.885 0 50 JKAA CCOc1cccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 170612434 GYVMVQAXTMSQMS-FQEVSTJZSA-N 465.937 5.138 0 50 JKAA C[C@H](Sc1nnc(-c2cccs2)n1[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCCc2ccccc21 239296966 DNNJGZKRIPDGLU-MJCUUPPCSA-N 492.714 6.464 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](CO)[C@H]([C@@]3(C)CC[C@H](OC(C)(C)C)C[C@]3(C)O)CC[C@]12C 248231062 AKVZSVSINCDHPZ-QJMUQEBOSA-N 478.802 7.625 0 50 JKAA CC[C@@H](CC[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@]12C)C(C)C 253497580 PBWOIPCULUXTNY-BFJBXZDQSA-N 456.755 8.596 0 50 JKAA endogenous,in-man CC(=O)OC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 253500001 SYAZYBRDBNTORM-ZKKWKOLMSA-N 498.704 6.759 0 50 JKAA biogenic CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@H](OCc5ccccc5)CC[C@@]4(C)[C@@H]3CC[C@]21C 257350527 YFIHVSLRBGANCG-HJHFISEQSA-N 488.800 9.635 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@]6(CC[C@@H](C)CO6)[C@H](C)[C@@]5(O)[C@@]4(C)CC[C@H]32)C1 257357037 LSTPNGHBHSKIKM-HGQOSQQNSA-N 472.666 5.400 0 50 JKAA O=C(Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1)c1cccc(Cl)c1Cl 263639721 GFDWSWCCAJPADH-UHFFFAOYSA-N 484.692 7.233 0 50 JKAA COc1ccc([C@H]2[C@H](c3nc(C4CCCC4)no3)CCC(=O)N2c2ccc(C)cc2)cc1OC 904356345 IOWVGXWYYXCQOC-BWKNWUBXSA-N 461.562 5.705 0 50 JKAA CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](CC)C(=O)Nc2ccccc2Cl)nc1O 1848442300 DSHTUPNETPZEOM-GOSISDBHSA-N 485.997 5.064 0 50 JKAA Cc1c(C(=O)N[C@H](Cc2ccccc2)c2ncco2)c(-c2cccc(Cl)c2Br)cn1C 1875346813 NNAIWZIGXIRXAJ-HXUWFJFHSA-N 498.808 6.118 0 50 JKAA Clc1ccc(Cl)c(Cn2nc(-c3cccc(N4CCCC4)n3)nc2CCc2ccccn2)c1 1875348811 DCODMUBRWBCHFG-UHFFFAOYSA-N 479.415 5.476 0 50 JKAA O=C(Nc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1)c1ccccc1 822372 RFDQNHGBYNBVSB-PAIGMYNKSA-N 470.528 5.336 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)cc1OC 866082 IUKANMHXROVLEZ-OXJNMPFZSA-N 492.523 5.535 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1ccco1 1205312 OOEAEFGWSVBKMK-UHFFFAOYSA-N 492.354 6.130 0 50 JKAA Cc1ccc(-c2nc(NC(=O)c3ccc(COc4ccc(Br)cc4)cc3)sc2C)cc1 2112644 YOEQUWRMXHSXJM-UHFFFAOYSA-N 493.426 7.021 0 50 JKAA Fc1c(Br)c(Br)c(Br)c(Br)c1Br 2159213 VJIBAQYQQGAGKM-UHFFFAOYSA-N 490.584 5.638 0 50 JKAA O=C(Nc1ccc(OCc2nc3ccccc3s2)cc1)c1cccc(I)c1 2184381 BDCLOWRNUHNVBF-UHFFFAOYSA-N 486.334 5.732 0 50 JKAA CCSc1nnc2n(CCc3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 2286272 YMOYEJYEEJZQCT-UHFFFAOYSA-N 470.642 5.671 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1cc2ccccc2o1 2318873 UNBSBLUXGMEKQR-UHFFFAOYSA-N 465.893 6.160 0 50 JKAA COc1ccc(-n2c(S)nnc2-c2cccc(COc3ccc(Cl)cc3Cl)c2)c(OC)c1 2793211 JONJZGJGROQFEB-UHFFFAOYSA-N 488.396 6.126 0 50 JKAA O=C(CSCc1c(Cl)cccc1Cl)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 2863285 NJTJZNNWVKYDNU-UHFFFAOYSA-N 470.381 6.582 0 50 JKAA O=C(Nc1ccc(I)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 3252404 LPGQIPDNRDYNLJ-UHFFFAOYSA-N 483.284 5.535 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H](CC)Sc2nnc3c(n2)[nH]c2ccccc23)sc2c1CCCC2 3666584 KECZPEBKEOLWLF-MRXNPFEDSA-N 495.630 5.133 0 50 JKAA O=C(OC[C@H]1CCCN2CCCC[C@H]12)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 8868674 HXNGFYZLCLPCNU-ZEQKJWHPSA-N 466.585 5.485 0 50 JKAA biogenic,in-vitro CCOc1cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)ccc1O 15016931 RBQNOEUVEQMIGR-UHFFFAOYSA-N 470.481 5.330 0 50 JKAA CC[C@H]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)Nc2ccc(Cl)cc2Cl)C1 20563032 RXVRBWRUGZANOW-LBPRGKRZSA-N 477.417 5.808 0 50 JKAA Clc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577290 LERVMPPBRAUOKQ-AZGAKELHSA-N 479.794 8.042 0 50 JKAA c1ccc(-c2c3c(c(-c4ccccc4)c(-c4ccccc4)c2-c2ccccc2)CCCCCC3)cc1 71782965 SDTBPXOWAAQMEZ-UHFFFAOYSA-N 464.652 10.014 0 50 JKAA O=C(N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749027 QPJWCBIGYAOSPW-JOCHJYFZSA-N 471.431 5.120 0 50 JKAA CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C 113114733 IBLPTYJTKWQCDX-ZWEJJKMQSA-N 472.622 5.408 0 50 JKAA biogenic O=C(Cn1ccc(=NC(=O)c2ccccc2)c2ccccc21)c1ccc2c(c1)Cc1ccccc1-2 585656590 KLTDWYIIWRFSED-UHFFFAOYSA-N 454.529 5.837 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3cc(F)c(F)c(F)c3)C2=C1O 888090652 MMRWFTWIYODEIW-QFIPXVFZSA-N 467.491 5.954 0 50 JKAA COc1ccc(OC)c([C@@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCCC2)c1 1775975416 IJEMPQYKPBUOAE-AREMUKBSSA-N 485.584 5.469 0 50 JKAA CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NCCc2cccc(F)c2)c2ccccc2)cc1 1875334609 WXPCHRXMCYTMLU-MUUNZHRXSA-N 498.598 6.463 0 50 JKAA CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3Cl)sc2c1 624636 JGDDFLCWCIPBAY-UHFFFAOYSA-N 498.855 6.182 0 50 JKAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccc(Br)cc2)o1 628541 AKYJLRLAPYLMME-UHFFFAOYSA-N 474.351 5.070 0 50 JKAA CCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1 724657 GCEDRZCYVLXIPE-UHFFFAOYSA-N 453.951 5.118 0 50 JKAA CSc1cccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c1 1121939 LNUULPLTPIYNJZ-UHFFFAOYSA-N 461.008 5.204 0 50 JKAA Cc1ccc(C)c(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1 1815649 JCQXGRPDJZQCIV-UHFFFAOYSA-N 451.393 6.001 0 50 JKAA CCc1ccccc1N1C(=O)c2ccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccccc3)cc2C1=O 1838350 FLTJWPZCEJVXCV-NDEPHWFRSA-N 489.527 5.831 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1cnccn1 2233328 BHWLXWLWPJRILH-UHFFFAOYSA-N 487.614 5.071 0 50 JKAA O=c1c2c3c(sc2nc(SCc2c(F)cccc2Cl)n1-c1ccc(Cl)cc1)CCC3 2259788 DFNJWWVVWWPLTF-UHFFFAOYSA-N 477.413 6.674 0 50 JKAA O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(Cn2cc(Br)cn2)cc1 2794241 UCYCDOBUPZUILQ-UHFFFAOYSA-N 479.306 5.157 0 50 JKAA Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)oc2ccccc12 2810290 JGFZGVCEDTWDFM-UHFFFAOYSA-N 496.375 6.983 0 50 JKAA CCOC(=O)c1ccc(N[C@@H](CC(=O)c2ccc(Br)cc2)c2ccc(O)cc2)cc1 2840753 CPAXVQOXCLKXPH-QFIPXVFZSA-N 468.347 5.758 0 50 JKAA COc1ccc(NC(=O)c2ccccc2NC(=O)C2c3ccccc3Oc3ccccc32)cc1 2877242 CBDGEADAUORIRS-UHFFFAOYSA-N 450.494 5.824 0 50 JKAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(C(c3ccccc3)c3ccccc3)n2C)cc1 9614269 WGIBHWGSPYLPIV-LJQANCHMSA-N 472.614 5.513 0 50 JKAA COc1cccc(C(=O)N(Cc2ccc(OCc3ccc(F)cc3)cc2)Cc2cccnc2)c1 11882239 KRTCIDVITZGKNH-UHFFFAOYSA-N 456.517 5.651 0 50 JKAA C/C(=C\c1ccccc1)CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 14541546 XRDBCYJMMVHOCD-NJNXFGOHSA-N 494.639 5.027 0 50 JKAA CN1CCC[C@@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(C(=O)c2ccco2)C3)C1 14952339 VXZLVSLZWHCORE-LJQANCHMSA-N 480.992 5.355 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3cccs3)ccc2c1NC(=O)c1cccc(F)c1 14974098 UHMFBCAGFDSWKR-AWEZNQCLSA-N 483.590 5.729 0 50 JKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 16392414 SKBQSWZANGWPIL-UHFFFAOYSA-N 462.258 6.875 0 50 JKAA CCCC[C@@H](C(=O)Nc1ccccc1OC)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18061775 KTPTYAVHLUXAIO-QINAEYKNSA-N 494.591 5.085 0 50 JKAA C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 35902489 KTEIFNKAUNYNJU-GFCCVEGCSA-N 450.345 5.038 0 50 JKAA aggregator,biogenic,fda COc1ccc(OC)c([C@@H]2C[C@](O)(c3ccccc3OC)[C@H](C)[C@H](c3cc(OC)ccc3OC)N2)c1 43193533 QJHGSBGTDQYCNJ-JZMHVVQKSA-N 493.600 5.029 0 50 JKAA COc1cccc(-n2c(CN(C)C/C=C/c3ccco3)nnc2SCc2cccc(Cl)c2)c1 55308589 IBOWYKQCPHBYEX-VZUCSPMQSA-N 481.021 5.960 0 50 JKAA O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl 230021350 JIJIPXXOLJEYFK-YRUKQIKQSA-N 477.388 5.029 0 50 JKAA COC(=O)[C@H]1[C@@H]2C=C[C@@H]([C@@H]3C4=C(C)[C@@H](c5ccccc5)[C@@H](c5ccccc5)C(C)=C4[C@H]32)[C@H]1C(=O)OC 248343191 ZWUYJPKIGUDCJA-RHPDUDLNSA-N 480.604 5.841 0 50 JKAA O=C(Nc1sc(-c2ccc(Oc3ccc(F)cc3)cc2)nc1-c1ccc(F)cc1)c1ccccc1 1775977400 YQGQCHYJEVKGDJ-UHFFFAOYSA-N 484.527 7.800 0 50 JKAA COc1cc(-c2nc(-c3cccc(Cl)c3)nn2C[C@H]2CCCCO2)c(OC)cc1Br 2325828254 CAJZLYGKTITBMY-MRXNPFEDSA-N 492.801 5.614 0 50 JKAA O=C(N[C@@H](c1cncc(Br)c1)C1CC1)c1csc(-c2ccc(F)c(F)c2)n1 2325828991 XJUZGKRJSDKVFW-QGZVFWFLSA-N 450.308 5.127 0 50 JKAA Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccccc1Cl 1119500 WVEHKSYVZFGGFN-UHFFFAOYSA-N 465.003 6.057 0 50 JKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc(Br)cc1 1944045 NCDIEPLKYWVZNF-UHFFFAOYSA-N 474.376 5.680 0 50 JKAA COc1cc(NC(=O)c2ccc(Cl)cc2Cl)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 2756924 WHNRAUSZRDNGLN-UHFFFAOYSA-N 470.761 5.741 0 50 JKAA Cc1cc(C)n(Cc2ccc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)cc2)n1 2789440 ZOFKQYQWLIAYPZ-UHFFFAOYSA-N 460.581 6.633 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)c1ccc(Cl)cc1 2865700 DDKDGHBNOGCQOP-UHFFFAOYSA-N 485.790 5.777 0 50 JKAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc(Br)cc1 2991305 ZEHGEBCMTVVVGK-QNGOZBTKSA-N 494.341 5.260 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccccc2C(F)(F)F)C1 2991385 UKSQKFQRBFZICP-CYBMUJFWSA-N 496.551 5.974 0 50 JKAA O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1ccc(Cl)cc1 8673996 KUMCNTQYOWQJJM-UHFFFAOYSA-N 480.014 5.883 0 50 JKAA CCOc1ccc2nc(N3CCC(C(=O)N[C@H](c4ccncc4)c4ccccc4C)CC3)nc(C)c2c1 11790649 BSQTYTGYXUCLJH-MUUNZHRXSA-N 495.627 5.163 0 50 JKAA Cc1cnc(-n2ncc(C(=O)NCCCc3ccncc3)c2-c2cccs2)nc1-c1ccc(F)cc1 12056918 SXGSGZWCBJITBS-UHFFFAOYSA-N 498.587 5.263 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccccc3OC)CC2)N(C)C(=O)c2ccsc2)c1 12193141 ZLSBBYVVDYBZHS-RUZDIDTESA-N 492.641 5.001 0 50 JKAA O=C(c1cncs1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 12218766 YBGKPYCZZJWUTD-GOSISDBHSA-N 478.595 5.227 0 50 JKAA O=C(OCc1ccco1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1cccc(Br)c1 12658867 NJMYNKODLYUTLJ-ODLFYWEKSA-N 460.711 5.210 0 50 JKAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1cccc(C)c1 13897076 RNPXALZPTHOMCY-XKZIYDEJSA-N 462.958 5.006 0 50 JKAA CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)CC1 16383795 SYKZEGBFPYBLON-UHFFFAOYSA-N 487.987 5.508 0 50 JKAA CN1CCc2c(sc3nc(SCc4ccc(Cl)c(Cl)c4)n(-c4ccccc4)c(=O)c23)C1 19792465 FIJKVEOTNCRQFV-UHFFFAOYSA-N 488.465 6.034 0 50 JKAA O=C(c1ccc(COc2ccc(F)cc2F)o1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 20028662 NULHKPDECFCCGM-UHFFFAOYSA-N 480.433 5.114 0 50 JKAA OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1 20509439 DHHZPMVXBPLASU-UHFFFAOYSA-N 470.560 6.050 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1 76915986 NTGIMVVNNKBOCI-SFHVURJKSA-N 450.970 5.441 0 50 JKAA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 100722295 LFKSTPLPVXVNTB-QHAWAJNXSA-N 473.743 5.698 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 138184715 VDLQWSWYCJAKST-ZCLUNYJNSA-N 483.630 5.883 0 50 JKAA CCOc1cc(-c2nc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)no2)cc(OCC)c1OCC 169755213 GUFYBWOWEYGEEW-INIZCTEOSA-N 471.941 5.107 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cccc(F)c4)Oc4ccc(Br)cc4[C@H]3C2)cc1OC 245327845 RVHSQNKYYYHXND-YKSBVNFPSA-N 483.337 5.848 0 50 JKAA COc1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1 250569062 DPGGBJAWSFEQMS-SZXWFAPYSA-N 494.638 5.115 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc(Br)s3)C2=C1O 409413762 HREYMWQTORQBMU-HXUWFJFHSA-N 470.392 5.896 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3O[C@]4(CC[C@@H](C)CO4)[C@H](C)[C@H]32)C1 1857524411 LVRAKYNQYKVPIK-VDDZEYQFSA-N 458.683 6.365 0 50 JKAA COc1ccc([C@H](O)[C@@H](C)NC(=O)Cc2sc(-c3cccs3)nc2-c2ccccc2)cc1 2325860864 XNZGVRKXFHNLDH-VOIUYBSRSA-N 464.612 5.328 0 50 JKAA O=C1C[C@H](C(=O)N[C@@H](CCc2ccccc2)c2ccccc2)c2cc(Br)ccc2N1 2325861213 IWCMEUBRSAHJKB-VXKWHMMOSA-N 463.375 5.365 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4ccccc4Br)n3)cc2)cc1 1113247 LVDBZLBQOQYUEV-UHFFFAOYSA-N 464.319 5.356 0 50 JKAA COc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1146252 VQTHPDKWAQIHSD-UHFFFAOYSA-N 487.021 5.416 0 50 JKAA CCCc1oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2c1C(=O)OCC 1167334 VSQVJRCYVZSPAK-UHFFFAOYSA-N 466.353 5.125 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 1172542 NMKZIAXLBURVOZ-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCCC[C@@H]1c1cccnc1 1423810 QMNWXSUUWIKMAI-HXUWFJFHSA-N 469.442 5.317 0 50 JKAA Cc1ccc(-c2csc3nc(SCC(=O)c4ccccc4F)n(-c4ccccc4)c(=O)c23)cc1 1801641 AOVZPTGRFCLLQI-UHFFFAOYSA-N 486.593 6.537 0 50 JKAA COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)c3cc(Cl)ccc3n2)cc1 2079495 XADSCQBJFHEENC-KRWDZBQOSA-N 459.929 6.300 0 50 JKAA O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2569518 YMEGJWTUWMVZPD-QFIPXVFZSA-N 455.432 5.240 0 50 JKAA in-vitro O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(C(F)(F)F)c1 2585892 YOGSOMNKKBEWAJ-QFIPXVFZSA-N 455.432 5.760 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCC(c1ccccc1)c1ccccc1 2734227 XMTNRQKSFMSRPS-UHFFFAOYSA-N 465.380 6.909 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)sc2cc(C(C)(C)C)ccc12 2735526 YMZQNFVNKSOHDW-RTBURBONSA-N 456.007 6.771 0 50 JKAA CCn1cc(-c2cc(C(=O)NCCCn3nc(C(F)(F)F)cc3C3CC3)c3ccccc3n2)cn1 2805266 YXGLALUNZNEONZ-UHFFFAOYSA-N 482.510 5.031 0 50 JKAA COc1ccc(C(=O)NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc1 2852496 UVZXBQFORPQEIF-UHFFFAOYSA-N 464.978 5.152 0 50 JKAA CN(c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 2874603 YYSGCXQQKYFSOT-UHFFFAOYSA-N 468.884 5.436 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1F 2875948 YRXDPLGZMWUBIY-UHFFFAOYSA-N 488.922 5.660 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(Cl)c(Cl)c2)cc1 2886386 HMQCBSCYPPLQEK-UHFFFAOYSA-N 467.349 5.275 0 50 JKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 2971573 LWHIYSFMSGIPSK-UHFFFAOYSA-N 465.336 7.066 0 50 JKAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 2979367 CJWXZBWVVUOKMI-UHFFFAOYSA-N 451.935 5.207 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccccc1I 2981929 CBRSUKLWXNABMT-UHFFFAOYSA-N 499.333 5.226 0 50 JKAA CC1(C)C[C@H](NC2CCN(c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)CC2)CCO1 11787052 YUEUYBQNNYOQMK-HSZRJFAPSA-N 456.030 5.037 0 50 JKAA COc1ccccc1CN1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 12133957 JBBVNUBOYFOKHD-DEOSSOPVSA-N 466.622 5.491 0 50 JKAA COCc1ccc(C(=O)NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2C)o1 12243899 PKHWANHSBZHCQW-UHFFFAOYSA-N 482.993 5.191 0 50 JKAA CCCCN1CCN(C(=O)c2cc(-c3cccc(C)c3)nc3ccc(Br)cc23)CC1 13322616 MVDYNIGWEYWPGI-UHFFFAOYSA-N 466.423 5.531 0 50 JKAA Cc1ccc(C2=NN(c3nc(-c4ccco4)cc(C(F)(F)F)n3)[C@](O)(C(F)(F)F)C2)cc1C 13642974 ZHIAUVHSCFVAEM-LJQANCHMSA-N 470.373 5.238 0 50 JKAA COc1ccc(-c2nc3c(C)cccc3cc2CN(Cc2ccco2)C(=O)c2cc(C)nn2C)cc1 14960883 WTWLRQPZJXRWQV-UHFFFAOYSA-N 480.568 5.696 0 50 JKAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 20562542 WUXHFAGERJAIAX-MOPGFXCFSA-N 457.954 6.517 0 50 JKAA COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)c1 25784100 FQXZFXWNCSZHQP-GOTSBHOMSA-N 478.961 5.223 0 50 JKAA C[C@@H](CNC(=O)Nc1ccc(Cl)c(Cl)c1)NC(=O)Nc1ccc(Cl)c(Cl)c1 43191243 MALJHGVCVLUWLG-VIFPVBQESA-N 450.153 5.632 0 50 JKAA Cc1ccc2nc(CC[C@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C)[nH]c2c1 118915779 YBTASYSZWGVCAL-NNNTUAGCSA-N 478.721 6.431 0 50 JKAA C[C@@H]1CCCCCCCC=Cc2cc(OCc3ccc(Cl)c(Cl)c3)cc(O)c2C(=O)O1 254290409 NGQXMRNGJSTOSJ-QGZVFWFLSA-N 463.401 7.581 0 50 JKAA COc1ccc(-c2csc(C)n2)cc1CC(=O)N[C@@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 1875361826 DBRIFJZBOCUGRO-SANMLTNESA-N 499.627 5.680 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccc(Cl)c(Cl)c4)c3n2)cc1 649054 MUEKKAJBLXPHDC-UHFFFAOYSA-N 461.299 5.879 0 50 JKAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 675492 HZLIHNMVISVYAU-UHFFFAOYSA-N 470.594 5.278 0 50 JKAA CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccccc1F 1066080 QPHKIWZOEBTYFL-UHFFFAOYSA-N 459.761 5.795 0 50 JKAA COc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1Br 1066678 SDPMPVCNDSWRFT-UHFFFAOYSA-N 458.699 5.567 0 50 JKAA O=C(Nc1ccc(F)c(Cl)c1)c1cc(-c2cccnc2)nc2ccc(Br)cc12 1074175 UCILNPHCTIJUJB-UHFFFAOYSA-N 456.702 6.104 0 50 JKAA Cc1ccc(SCC(=O)Nc2cc(NC(=O)CSc3ccc(C)cc3)cc(C(=O)O)c2)cc1 1117371 OKFXFHMVEFZNHP-UHFFFAOYSA-N 480.611 5.463 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2ccccc2)cc1C 1172964 FFAQWBZQQJEMCT-UHFFFAOYSA-N 487.419 5.208 0 50 JKAA CC(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)cc1 1186226 CGTVZKMYOXKKFX-UHFFFAOYSA-N 481.581 5.156 0 50 JKAA COc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1NC(=O)c1cc2ccccc2o1 1193907 REEGXJOPKCGRFD-UHFFFAOYSA-N 455.297 6.253 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccccc2Br)cc1)c1ccc(Cl)cc1Cl 1203672 QXSOARDQDPRRPS-UHFFFAOYSA-N 464.146 6.261 0 50 JKAA C[C@H](C(=O)N1c2ccccc2[C@@](C)(c2ccccc2)CC1(C)C)N1C(=O)c2ccccc2C1=O 1206829 IVSKMRUBDCUAMB-SONOPUAISA-N 452.554 5.193 0 50 JKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc(Br)cc1 1927963 DVQPRFWXYHGOGR-UHFFFAOYSA-N 460.349 5.615 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)sc2c1CCC2 2081348 YNAVHWZEFVNHQI-UHFFFAOYSA-N 462.596 6.251 0 50 JKAA CCOC(=O)c1oc2c(C)c(OC(=O)c3cccs3)ccc2c(=O)c1-c1nc2ccccc2s1 2205205 MKNUQFLZMCUEOM-UHFFFAOYSA-N 491.546 5.836 0 50 JKAA biogenic O[C@@H](CSc1nc2ccccc2s1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 2310648 GTWIFVSZNFOKKO-OAHLLOKOSA-N 459.423 6.864 0 50 JKAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1Cl 2585873 GQCANHDOGYQXNY-QFIPXVFZSA-N 456.325 6.048 0 50 JKAA CCCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)s1 2758437 FLZUZZLIOSBQTK-UHFFFAOYSA-N 458.583 6.572 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(Br)c1)N(c1nc(C)c(C)s1)C3=O 2855612 VIABGWDQMPXZGQ-FQEVSTJZSA-N 495.398 5.995 0 50 JKAA CCn1c(SCc2ccc(Br)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 2860716 HLDBYWHLDAYZED-IBGZPJMESA-N 473.440 5.480 0 50 JKAA O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOCCOc1ccccc1Cl 2986319 SLMSBIYWJGAXDR-UHFFFAOYSA-N 455.341 5.466 0 50 JKAA Cc1ccc(C(C)C)c(OC(=O)NCCCCCCNC(=O)Oc2cc(C)ccc2C(C)C)c1 4771158 ROXJSFQIJLVOSI-UHFFFAOYSA-N 468.638 6.988 0 50 JKAA COc1ccc(-c2cc(C(=O)NC3CCCCCCCCCCC3)c3ccccc3n2)c(OC)c1 8454835 GKRSHSHBOUOORG-UHFFFAOYSA-N 474.645 7.322 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1 11967627 WNPZJQDULFDCTK-NDEPHWFRSA-N 496.611 5.009 0 50 JKAA COc1ccc(/C=C/C(=O)N2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)cc1 12097461 CCIDTKGFRIMBKC-NYYWCZLTSA-N 499.542 5.457 0 50 JKAA COc1cccc(C(=O)N2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1OC 12183676 BEMOFZANQAZXTR-QFIPXVFZSA-N 494.595 5.551 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COc1ccc(Cl)cc1Cl)CC2 12292194 MAUQDALOJIUMQR-VWLOTQADSA-N 472.368 5.564 0 50 JKAA CC(C)=CCC[C@@H](C)CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 14539672 BUYORUMNKVKTKT-RUZDIDTESA-N 488.676 5.306 0 50 JKAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(N[C@H]3CCCC(C)(C)C3)cnc21 14541008 JCTMLYGHECTBAL-FQEVSTJZSA-N 492.620 5.031 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCc1nc2ccccc2s1)CC3 14878717 DYKDSBLLBRTXIM-LJQANCHMSA-N 486.666 5.348 0 50 JKAA COc1ccc(CN(C(=O)c2cc3nc(C)cc(C)n3n2)C2CCCC2)cc1OCc1cccs1 14963720 NVEGSPJLJZGWNC-UHFFFAOYSA-N 490.629 5.580 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 16193595 PSNZZGBMRQSMFE-UHFFFAOYSA-N 471.442 6.025 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)Nc1ccc(F)cc1F 16361122 XABOBYCSOYEJOE-UHFFFAOYSA-N 472.300 5.716 0 50 JKAA Fc1ccc(-c2csc3ncnc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)c23)cc1 19682027 PPXFSTAQJLAOTR-UHFFFAOYSA-N 480.612 6.409 0 50 JKAA COC1CCN(c2nc(CN(C)Cc3cc(-c4ccccc4)on3)nc3ccc(Cl)cc23)CC1 20271002 VHRXBUZVRBIZJR-UHFFFAOYSA-N 477.996 5.185 0 50 JKAA CC(=O)c1ccc(NC(=S)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)cc1 22130525 OXCKDHFOGUSSFA-UHFFFAOYSA-N 474.589 6.975 0 50 JKAA COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)c1 101894415 MMFNLLQRMBCXHQ-NSIYGSDQSA-N 489.571 5.514 0 50 JKAA FC(F)(F)c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(C(F)(F)F)c2)c1 169818995 UXORKYXIKMRVRB-UHFFFAOYSA-N 472.504 5.102 0 50 JKAA COc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3ccc(C)cc3[nH]c2=O)=NN1C(C)=O 170618997 XJTIYEKBYQNJND-DEOSSOPVSA-N 451.526 5.210 0 50 JKAA CO[C@@H](c1ccc(Cl)cc1)[C@@H](C)NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2c(Cl)cccc12 1875347948 ZHPUROVEYJRXDK-CHAGWJKLSA-N 499.413 7.106 0 50 JKAA Cc1ccc(OCCCc2nc(-c3ccc(N4CCC(O)CC4)cc3)nn2[C@@H](C)c2ccncc2)cc1 1875349152 OGBARJOXYCMELN-QHCPKHFHSA-N 497.643 5.231 0 50 JKAA O[C@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC[C@@H](Cc2ccc(Cl)cc2)C1 1875358383 UHDUVACHFHODSM-IDISGSTGSA-N 486.002 6.040 0 50 JKAA CCOC(=O)c1sc([S@@](=O)Cc2ccccc2)c2c1C[C@@H](c1ccc(OC)cc1)CC2=O 2080317982 QNCASOJPIKWSHP-CVCYQNGTSA-N 468.596 5.154 0 50 JKAA CN(CC(=O)NC(c1ccccc1)c1ccccc1)C(=O)c1ccc2cc(-c3ccccc3)[nH]c2c1 2325877102 JDFNWMMNWODNGU-UHFFFAOYSA-N 473.576 5.813 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1 633458 HVANJTRKLIVYEM-UHFFFAOYSA-N 468.941 5.466 0 50 JKAA CCN(CC)c1ccc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)cc1 720265 PDYNZQNHGJLOPM-UHFFFAOYSA-N 475.952 5.844 0 50 JKAA CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4cccc(Cl)c4)c23)CO1 1078340 NOINSUGQENYYBG-NRFANRHFSA-N 480.080 6.039 0 50 JKAA CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1 1108211 USUMNLBRHLUWQP-UHFFFAOYSA-N 451.979 5.334 0 50 JKAA Cc1ccc(CN(c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)cc1 1115907 ZIFJBQJNSVBJMK-UHFFFAOYSA-N 462.493 5.232 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1Cl 1176992 XHCTYBCOKQZULA-UHFFFAOYSA-N 456.354 5.423 0 50 JKAA C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1c(Cl)cccc1Cl 1805303 OWGJEWZUXRDJCY-NSHDSACASA-N 472.319 6.589 0 50 JKAA COc1ccc(-n2c(SCCc3ccccc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 1817792 FHACQGMATJDPRD-UHFFFAOYSA-N 494.660 6.611 0 50 JKAA Cc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 2507018 IRSQMZCNRWDCFK-UHFFFAOYSA-N 480.391 5.131 0 50 JKAA Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc1 2597212 GRDJAKFZZVEZRY-NRFANRHFSA-N 490.050 5.106 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1Cl 2604170 ZKTLCRSLXLSUFQ-UHFFFAOYSA-N 499.423 6.289 0 50 JKAA COC(=O)c1sc2cc(NC(=O)c3ccc(Cn4cc(Cl)cn4)cc3)ccc2c1Cl 2794476 KCHAEQBWCXKEDG-UHFFFAOYSA-N 460.342 5.492 0 50 JKAA O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 2795213 GFWSSDWOYPIPNR-FUHWJXTLSA-N 463.847 5.201 0 50 JKAA Cc1cccc(C(=O)Nc2ccccc2C(=O)OCc2ccc(S(=O)(=O)c3ccccc3)cc2)c1 2850648 FALJZPVFRGAVIG-UHFFFAOYSA-N 485.561 5.437 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 2872299 KTCDPHHEPFSVIX-UHFFFAOYSA-N 462.493 5.386 0 50 JKAA COc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1OCc1ccccc1 2928828 GQBOIZDYKJZSFO-NDEPHWFRSA-N 466.625 6.821 0 50 JKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)NC(c1ccccc1)c1ccccc1 3081019 RDSBCPCDSBKMHM-UHFFFAOYSA-N 469.151 6.518 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4ccc(C)c(C)c4)cs3)[C@@H](c3ccc(OC)cc3)C2)cc1 9761232 TXTOYICSVWXOSV-HHHXNRCGSA-N 469.610 6.800 0 50 JKAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC[C@@H](c4ccccc4)CC3)cc2)c1)c1ccoc1 12034350 WMZKPOAXOGDGKD-OAQYLSRUSA-N 454.530 5.128 0 50 JKAA COc1cc(CN2CCC([C@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)cc(OC)c1 12097167 ALYVZYGKBHOZAV-LJAQVGFWSA-N 459.634 5.054 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CC(C)C)cnc2n1CCc1c[nH]c2ccccc12 14753052 KGCUEKWGHMENNW-KRWDZBQOSA-N 475.593 5.352 0 50 JKAA CN(Cc1cccc(OC2CCN(C(=O)c3cccc(Cl)c3)CC2)c1)Cc1cccc2ccccc12 14987159 BFQBTAULHVSBMR-UHFFFAOYSA-N 499.054 6.809 0 50 JKAA CSc1ccc(C[C@]2(CCC(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)CCC(=O)N2)cc1 14990101 NMCNDPRWGVQXGA-AREMUKBSSA-N 487.065 5.103 0 50 JKAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1OC 15069888 VNFDELNUYRDHPD-UHFFFAOYSA-N 491.538 5.405 0 50 JKAA Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)c2c1 15989341 GIFWDRNCIBUXRZ-UHFFFAOYSA-N 471.004 5.525 0 50 JKAA C[C@@H]1CCCCCCC/C=C/c2cc(OCc3ccc(Cl)c(Cl)c3)cc(O)c2C(=O)O1 25560653 NGQXMRNGJSTOSJ-SYJIQKIWSA-N 463.401 7.581 0 50 JKAA CCCC[C@H](CC)C(=O)OCC(COC(=O)[C@@H](CC)CCCC)OC(=O)[C@@H](CC)CCCC 31362030 DGSZGZSCHSQXFV-VABKMULXSA-N 470.691 6.634 0 50 JKAA in-vitro COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)Nc2cccc3ccccc23)cc1OC 32653805 OKDFXMPFSYSGRE-RCCKNPSSSA-N 458.539 5.328 0 50 JKAA COC(=O)c1sc2nc(CN(C)Cc3cccc(OC)c3)ccc2c1NC(=O)c1ccc(C)s1 55254159 HFOTXLWEABSFCI-UHFFFAOYSA-N 495.626 5.346 0 50 JKAA C/C1=C\[C@H](C)C[C@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC1=O 95100121 LAJRJVDLKYGLOO-QWACQNCCSA-N 498.620 5.502 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2cccc(O)c2)C(=O)[C@H]13 105366181 JZCAMJGYCFMTGT-BLOHFALZSA-N 491.628 5.407 0 50 JKAA biogenic O=C(O)c1cccc(CN2C(=O)/C(=C(/c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1 116193966 BPBOVHROVFJFAH-RQZHXJHFSA-N 465.936 6.544 0 50 JKAA O=C([C@@H](CC1CCCCC1)c1ccccc1)N1CCCC[C@H]1Cc1cn(-c2cccnc2)nn1 1875338047 MPSJLRBWLAZEGM-BDYUSTAISA-N 457.622 5.340 0 50 JKAA C[C@@H]1CCC[C@@H](n2nc(COCc3ccccc3)nc2-c2ccc(=O)n(Cc3ccccc3)c2)C1 1875346810 BXZHONXOIOUMHR-ATIYNZHBSA-N 468.601 5.623 0 50 JKAA CCSc1cnc(O)c(C(=O)Nc2ccc(CNC(=O)c3ccc(C(F)(F)F)cc3)cc2)c1 1875351728 GKOIMXQSJFRENP-UHFFFAOYSA-N 475.492 5.100 0 50 JKAA C[C@@H]1CC=CC[C@H]1[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 1875362911 YLGFOQMAPFUYQT-ZPJFYFFZSA-N 486.700 7.051 0 50 JKAA Cc1cccc2c1N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2 649641 LCOZIFBZBLFWNM-UHFFFAOYSA-N 466.609 5.392 0 50 JKAA O=C(Cc1nnc(CC(=O)Nc2cccc3ccccc23)s1)Nc1cccc2ccccc12 657296 PRHZOMXHSYABFC-UHFFFAOYSA-N 452.539 5.207 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(Cl)cc1 985543 PTGSLCXENKVOMU-AREMUKBSSA-N 474.944 6.287 0 50 JKAA Cc1sc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)c(C(N)=O)c1-c1ccccc1 1068384 YOPGZINNBRUAAR-UHFFFAOYSA-N 498.995 6.338 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)OC)c1C 1111917 JENNMZSUHUFPSY-UHFFFAOYSA-N 464.587 5.096 0 50 JKAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 1167243 AQSZNKAPVAYYBH-UHFFFAOYSA-N 465.358 5.364 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1cncc(Br)c1 1183462 BOCIKTLWUCVHRN-UHFFFAOYSA-N 469.389 5.248 0 50 JKAA COc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 1301528 GNENBRSPBRZGIV-UHFFFAOYSA-N 481.375 5.075 0 50 JKAA Cc1c(C(=O)OC(C)C)sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1C(=O)OC(C)C 2096708 GPAPDTFWJXHNQJ-UHFFFAOYSA-N 479.423 5.135 0 50 JKAA CCOc1ccc(Cc2nnc(SCc3ccc(OC)c(Br)c3)s2)cc1 2115953 JCAOKQGWJLFNLS-UHFFFAOYSA-N 451.411 5.591 0 50 JKAA O=C(N[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2567692 AJMRBDCOLBEYRZ-JOCHJYFZSA-N 455.432 5.240 0 50 JKAA in-vitro COCCn1c(C)cc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c1C 2845564 KYTOVHRTMUOWSW-UHFFFAOYSA-N 481.643 5.104 0 50 JKAA COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2)ccc1OCC(C)C 2859403 PGTAFJGXDSAAEV-AREMUKBSSA-N 469.537 5.582 0 50 JKAA Cc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)c1 2983789 ZSDCZUHGMREHEY-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 2987074 XGHRXWNSPHQNII-UHFFFAOYSA-N 482.005 5.898 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc(OCC)c1OCC 2987756 PSPJPANBFNIWDU-UHFFFAOYSA-N 480.948 6.597 0 50 JKAA CC[C@@H](C)n1cc(C(=O)N(C)CCC23CC4CC(CC(C4)C2)C3)c(=O)c(C(=O)N2CCCCCC2)c1 12038226 WPEYNTGCKMQRFQ-GSSZYLCVSA-N 495.708 5.514 0 50 JKAA CCc1nc(C)c(C(=O)N2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3F)cc2)o1 12072678 YRFUJDKPEXNFHX-FQEVSTJZSA-N 451.498 5.110 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3N2)cc1 12420623 GTXZOEICCVMQNJ-PNEYALDNSA-N 488.554 5.498 0 50 JKAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cc2ccccc2oc1=O 12578564 UVIAGPLZNPTEPA-AREMUKBSSA-N 450.494 5.071 0 50 JKAA CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1OC 16383594 FOSIJFILXFAWEK-KBMIEXCESA-N 477.557 5.095 0 50 JKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)c(Cl)c1 18155564 UWSUAFAWMJAYAW-JQBYJRRVSA-N 464.746 5.499 0 50 JKAA O=C(NCc1cccs1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 22033655 XSVIIMXUPKCKKW-UHFFFAOYSA-N 481.297 5.169 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1C1(CCCC1)O2 25558794 SHELUANPBAUGEO-SFHVURJKSA-N 452.179 6.570 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25576970 RDARTQJEXFPTKX-AOYPEHQESA-N 489.800 7.498 0 50 JKAA CCN(CC)CC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2cc(Cl)ccc2OC)c2ccccc21 31982183 FBPWURHNRZYCOS-LJAQVGFWSA-N 492.063 5.760 0 50 JKAA CCc1ccc([C@H](Cc2ccc(OCCN3CCCC3)cc2)C(=O)c2ccccc2Cl)nc1 95918071 HUHZTNVGOBGPNU-VWLOTQADSA-N 463.021 5.981 0 50 JKAA 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(-c2cccc(F)c2)cn1 100800539 ZBGXUVOIWDMMJE-CAOSIDHDSA-N 492.591 5.630 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OCCC(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 248231177 ANAJYEZUWQRKRT-RJBJPAAXSA-N 456.799 9.459 0 50 JKAA O=C1C[C@@H](c2cccc3cccnc23)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253409976 MSECJNBQFJOWEM-SFHVURJKSA-N 469.880 5.808 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2[C@@H](O)C[C@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257349431 OBXPVMLPOFBPBY-RCQNDXHSSA-N 456.711 6.952 0 50 JKAA Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(C)c1C(=O)Nc1ccc(C(C)(C)C)cc1 261495039 VHTUQRJXWPNWFN-UHFFFAOYSA-N 450.892 6.106 0 50 JKAA COc1ccc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1 334162388 SLDMGRWQYJUQTC-UIKKPERMSA-N 497.720 6.041 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc(O)c(Cl)c3)C2=C1O 888089071 GSRHHXDRTCEEMK-HSZRJFAPSA-N 463.965 5.896 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cc(-c2ccc(F)c(F)c2)on1 1775973404 ANRHUHKBDNXWCM-UHFFFAOYSA-N 474.872 5.358 0 50 JKAA O=C(OCC1CC2(C1)CC21CCC1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 1875342964 BFARFKTZZRFGQK-UHFFFAOYSA-N 486.033 5.214 0 50 JKAA Cc1cc(C)c(-n2nc(CS(C)(=O)=O)nc2-c2ccnc(Oc3ccc(C(C)C)cc3)c2)c(C)c1 1875349024 KIZLIEFOYBCMHY-UHFFFAOYSA-N 490.629 5.715 0 50 JKAA Cc1ccc(CCc2nc(-c3cn(CC4CCCCC4)nn3)nn2[C@H](C)C2CCOCC2)cc1 1875349125 NLJUQYVLWVUABG-OAQYLSRUSA-N 462.642 5.198 0 50 JKAA O[C@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC[C@H](Cc2ccc(Cl)cc2)C1 1875358386 UHDUVACHFHODSM-ZBLYBZFDSA-N 486.002 6.040 0 50 JKAA O=C(c1ccc(CSc2nc3ccccc3s2)cc1)N1CCO[C@H]2c3ccccc3OC[C@H]21 2325862360 RDLJXQVQVVVQJI-QPPBQGQZSA-N 474.607 5.563 0 50 JKAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(-c2cc(Br)ccc2Cl)n1 2325863819 XWHPWYCTJFYEAO-UHFFFAOYSA-N 481.531 5.424 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2ccncc2)cc1 897321 JLIOAMGPSUONHZ-UHFFFAOYSA-N 480.391 5.131 0 50 JKAA Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)cc2Cl)cc1 1124142 READUVDNGRGIOL-CIAFOILYSA-N 496.350 5.417 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 1148321 GSPVRXVYONLZHN-UHFFFAOYSA-N 473.455 5.218 0 50 JKAA CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1 1161058 MDFHSZOHUICUFE-VWLOTQADSA-N 464.359 5.019 0 50 JKAA O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)c1ccccc1Br 1770865 LMCCNPHFRHXWDQ-UHFFFAOYSA-N 455.691 6.095 0 50 JKAA C[C@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12)[C@@H]1CCCO1 2105028 NGNKCYUCQDJIKB-FYSMJZIKSA-N 481.434 6.259 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccc5ccccc45)c3C)nc2c1 2810375 RZIXBPIJHHFKGC-UHFFFAOYSA-N 465.578 6.700 0 50 JKAA O=C(Oc1cc(-c2ccccc2Cl)c2oc(=O)sc2c1)c1ccc(Br)cc1 2834714 OBXPOLPTGDQKAB-UHFFFAOYSA-N 461.720 6.157 0 50 JKAA biogenic Cc1ccc(C)c(C(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 3002906 NGANOJFXPPECSK-UHFFFAOYSA-N 455.860 5.511 0 50 JKAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Br)c3)N2C1=O 3127848 VGLCUSALIIPMIE-TZIWHRDSSA-N 452.352 5.009 0 50 JKAA COc1ccc(CN(CC[C@@H](c2ccc(F)cc2)[C@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 8683156 JNSKNTVOPPTVCX-OZXSUGGESA-N 479.592 6.449 0 50 JKAA O=C(O)c1cc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)ccc1Cl 9122249 ANYYKQKQBSELPQ-UHFFFAOYSA-N 463.740 5.081 0 50 JKAA O=C(C[C@H](c1ccccc1)c1cc(Br)ccc1O)NCC1(c2ccccc2)CCOCC1 9462996 FWRIJBHAMIRECQ-HSZRJFAPSA-N 494.429 5.541 0 50 JKAA CCOc1cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)ccc1OC(=O)c1ccc(OC)cc1 9559896 TZHVTJSQEKOWQD-XMMPIXPASA-N 467.521 5.940 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@@H]2CCCO2)cc1 12039526 IBSONYWEWTZNKB-QHCPKHFHSA-N 471.644 5.048 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2ccccn2)CC1 12245292 VVJNLSWCEUDPLH-MUUNZHRXSA-N 482.628 5.369 0 50 JKAA CC[C@@H](NC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1)c1nc2cc(C)ccc2[nH]1 12246337 HIICHYVEDOWRAM-XMMPIXPASA-N 459.638 5.253 0 50 JKAA O=C(C[C@@H](c1ccccc1)c1cc(Br)ccc1O)NCC1(c2ccccc2)CCOCC1 13714097 FWRIJBHAMIRECQ-QHCPKHFHSA-N 494.429 5.541 0 50 JKAA O=c1c2cc(I)ccc2nc(/C=C/c2c[nH]c3ccccc23)n1-c1ccccc1 13774499 VRFWGKXHGHVIRI-JLHYYAGUSA-N 489.316 5.642 0 50 JKAA COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CN1Cc1ccccc1 14988826 FSIPAFBDCKVLAE-URXFXBBRSA-N 487.987 5.034 0 50 JKAA O=C(/C=C/c1cccc(F)c1)N(Cc1cccc(OCc2ccsc2)c1)C[C@@H]1CCCO1 14992818 WRLZQFVTQHIXFI-ZUCPIXAKSA-N 451.563 5.687 0 50 JKAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)C)cc3)cc2Cl)CC1 16362569 MDOPWEJLQJSXNW-UHFFFAOYSA-N 476.020 5.987 0 50 JKAA Brc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 17265388 XHCPZFGLELTSAO-IRLDBZIGSA-N 484.191 6.454 0 50 JKAA Cc1ccc2c(c1)N(C(=O)CN1C(=O)[C@H]3CCCC[C@@H]3C1=O)C(C)(C)c1ssc(=S)c1-2 18143871 ATJBOEALDCIZSB-KBPBESRZSA-N 472.657 5.271 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5ncccc5o4)c3C)o2)cc1 22135477 XUWWYNDEKJKJGH-UHFFFAOYSA-N 467.481 5.887 0 50 JKAA Cc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 25576242 AOVHEPBYWCROJX-GGAORHGYSA-N 488.212 7.307 0 50 JKAA COC(=O)CN[C@@H](c1ccccc1Cl)c1cc(Br)ccc1NC(=O)c1ccccc1 36003755 BIWIBLSGNJQCGW-QFIPXVFZSA-N 487.781 5.207 0 50 JKAA O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239274749 AQPAZHNEHYWLPH-VYLWARHZSA-N 461.517 5.130 0 50 JKAA O=C(COc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1)c1ccc(-c2ccccc2)cc1 239305983 GGKIWEQWZIVAIU-XSAAJHIVSA-N 475.544 5.173 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@H]3C2=O)cc1Cl 245310735 KGDAWQUMZNCGLS-TWJOJJKGSA-N 468.940 5.853 0 50 JKAA CC1(C)CCCN(CCC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)C1 253531206 ZRQKIWOCYULNCN-BGLNQPDASA-N 455.683 5.942 0 50 JKAA biogenic CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O)C[C@H](O)[C@@]3(C)CC[C@@]21C 253589610 JTBGJQZJEYVBJZ-FYPURTNCSA-N 472.710 6.204 0 50 JKAA biogenic C[C@@H]1CCC[C@@H]1CC(=O)NC[C@H]1CN(C(=O)c2ccsc2C(F)(F)F)Cc2ccccc21 1875346746 MVIFSUBJGHZFGM-NUJGCVRESA-N 464.553 5.449 0 50 JKAA O=C([C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1)N1Cc2ccccc2[C@H](c2cccs2)C1 1875347850 XWUSNTITPHLLND-YADHBBJMSA-N 485.436 5.834 0 50 JKAA CCC[C@H](NC(=O)Nc1cn(CC)cc(Br)c1=O)c1cccc(C(F)(F)F)c1 2325862297 PGOCNVIDPXYXOF-HNNXBMFYSA-N 460.294 5.312 0 50 JKAA CCNC(=O)COc1cccc(NC(=O)c2cc(C(F)(F)F)ccc2SC2CCCC2)c1 2325867193 NXHFVYFJBMNQOU-UHFFFAOYSA-N 466.525 5.507 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 624190 GTZPOCNZDNAERW-UHFFFAOYSA-N 450.951 5.327 0 50 JKAA COc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)ccc1OC(=O)c1ccc(Cl)cc1 629371 PHKMYHGPTSGUII-QFIPXVFZSA-N 457.913 6.195 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 862965 VMVFNSFVJNGQEU-UHFFFAOYSA-N 456.358 5.367 0 50 JKAA Cc1ccccc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 1111115 NESQOAURZDTKJF-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(CCc3ccccc3)n2CC(C)C)c(Br)c1 1115285 JSYYQIWLJCKFGQ-UHFFFAOYSA-N 487.467 5.521 0 50 JKAA Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(Br)cc2C(C)C)o1 1130422 QCEXNBNURXIGBA-UHFFFAOYSA-N 490.423 5.882 0 50 JKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(Br)s1 1149549 JEGGYFGIRSOSAC-NRFANRHFSA-N 476.779 5.171 0 50 JKAA COc1ccc(C(=O)COc2cccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2)cc1 1153125 LFQLOVRUYZLVOX-UHFFFAOYSA-N 456.281 5.064 0 50 JKAA O=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1CCN(c2ccccc2)CC1 1200703 PZKOYMOFLYKZDG-UHFFFAOYSA-N 472.386 5.627 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1)c1ccccc1 1206802 QVNATYIKYNDEHJ-UHFFFAOYSA-N 451.309 6.758 0 50 JKAA CCOc1ccc2nc(SCC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)sc2c1 1773902 YYYLGLMDSLQEIT-UHFFFAOYSA-N 491.663 7.011 0 50 JKAA CCn1cc([C@H](C)NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccc(Br)cc23)c(C)n1 2112327 MPNJBIKLYQIGOE-KRWDZBQOSA-N 491.433 6.297 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl 2248895 OMELKSRCXKLULD-UHFFFAOYSA-N 453.976 5.752 0 50 JKAA Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 2263080 KQGBDKVOLYYSDP-UHFFFAOYSA-N 480.387 5.187 0 50 JKAA O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1cccc2c(Br)cccc12 2847873 SMPYMRLSJHEVHW-UHFFFAOYSA-N 454.393 5.329 0 50 JKAA CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)c1 2862350 PTWNCECSLZXBSW-XMMPIXPASA-N 459.929 5.981 0 50 JKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1C 2873698 HQPJCJQZXZXPAM-UHFFFAOYSA-N 486.593 5.936 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 3144955 FCJSVIDDHBXSTR-UHFFFAOYSA-N 474.626 5.372 0 50 JKAA biogenic Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3cccs3)CCC[C@H]2[C@H]1c1cccs1 8455556 GBBJXBASWHMJCA-UOYYDUGHSA-N 490.576 6.157 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 9045336 PISIQPVCUCUMJY-JTHBVZDNSA-N 453.767 6.653 0 50 JKAA O=S(=O)(c1c(F)cccc1F)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12278963 MAPLOLKFQIFWPF-FQEVSTJZSA-N 493.597 5.018 0 50 JKAA COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c3c(C)cc(C(F)(F)F)nc3nn12 13645619 AJERCKULPSQLSC-UHFFFAOYSA-N 455.223 5.365 0 50 JKAA Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 13896551 ILMZRVOPOIXUOL-UHFFFAOYSA-N 450.347 5.747 0 50 JKAA Cc1c(C(=O)N(Cc2cccc(OC[C@@H]3CCOC3)c2)Cc2ccccn2)[nH]c2ccc(Cl)cc12 14995451 UEVWAXUAGJXHGL-OAQYLSRUSA-N 490.003 5.783 0 50 JKAA COc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 15069334 TYIBXIJGOCCGRL-UHFFFAOYSA-N 466.010 5.249 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2cc(-c3cc(C)ccc3C)nc3ccc(C)cc23)CC1 20407632 MZKAXZBNHQCNRB-UHFFFAOYSA-N 465.597 5.798 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)c(C)c3)nc21 20603228 XQAOIKOSHDKFBW-UHFFFAOYSA-N 453.514 6.063 0 50 JKAA CCOc1ccc(-n2nc3ccc(NC(=O)/C=C\c4cc(Br)ccc4OC)cc3n2)cc1 22228623 QGQHSNROZMHCGH-PQMHYQBVSA-N 493.361 5.242 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccc(OCc3ccccc3)cc2)sc2c1CC[C@H](C)C2 25559358 DQOIWCTVIFSNBQ-SFHVURJKSA-N 479.598 5.646 0 50 JKAA CN(C)c1ccc(C2=NN(C(=O)/C=C/c3ccccc3)[C@@H](c3cccc(Br)c3)C2)cc1 170615298 UVMNGBQSFWOCCN-XAJMEMKASA-N 474.402 5.906 0 50 JKAA CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)c1 222357787 DBUWPYDSLYIBCA-ATACATFBSA-N 473.572 5.930 0 50 JKAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 226815550 HRXCMALIDFAQLU-JIMJEQGWSA-N 490.531 5.064 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc4ccccc34)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 229956291 AFWXVGVLMNSEKH-ISJGIBHGSA-N 488.465 5.910 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)c(OC)c1 239412434 SROOSSZXVDBBFX-QPPBQGQZSA-N 465.347 5.709 0 50 JKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)C(c4ccccc4)c4ccccc4)cc3)C(=O)[C@H]2C1 239425831 VHXCHNLKHPGYIW-NGXZDTIWSA-N 453.538 5.350 0 50 JKAA CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 253389840 QUJRAPHNHYOQJU-ACESQOTJSA-N 462.977 5.044 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@@H](c1cccc(OC(F)F)c1)c1cn(C(C)C)c3cccc(c13)N2 263587632 JIPBOMOQNVLGTD-NRFANRHFSA-N 451.473 5.024 0 50 JKAA O=C(O)c1ccc(-c2nc3ccc(C(F)(F)F)cn3c2-c2c(O)oc3ccccc3c2=O)cc1 888090003 VNGHMCGYIRJNDB-UHFFFAOYSA-N 466.371 5.197 0 50 JKAA O=C1CC(C(F)(F)F)=NN1c1ccc(-c2nc(-c3cccc(Cl)c3)nn2[C@@H]2CCCOC2)cc1 1875346727 AKUINOVQNWLSHS-GOSISDBHSA-N 489.885 5.272 0 50 JKAA CCCOc1c(Cl)cc(-c2nc([C@@H]3CCC(=O)N(c4ccccc4)C3)no2)cc1OCC 2325757709 TWIWGQBWVWZURO-MRXNPFEDSA-N 455.942 5.488 0 50 JKAA Cc1cccc(C(=O)Nc2ccccc2C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3F)C2)c1 2325827471 HGBJUOQSYHCGBR-LJQANCHMSA-N 451.929 5.049 0 50 JKAA C[C@H](C(=O)Nc1cccc(Oc2ccc(-c3nn[nH]n3)cc2)c1)c1ccc2c(c1)Cc1ccccc1-2 2325852771 SDBRYKSBTLAPSC-SFHVURJKSA-N 473.536 5.972 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3N2)cc1OC 675103 ZXCRGLPDWDOFIU-APWZRJJASA-N 482.409 5.091 0 50 JKAA CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 1051651 GRPPUINTZWKVSQ-UHFFFAOYSA-N 498.958 5.897 0 50 JKAA COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3sc(C(=O)N4CCOCC4)c(N)c23)cc1 1096606 RNYJUBBOAULLIO-UHFFFAOYSA-N 479.989 5.347 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1cc(C(F)(F)F)ccc1Cl 1167625 OUYUVELADLRLBL-UHFFFAOYSA-N 498.910 5.556 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(C)cc2)cc1 1204319 KWXXDODLVVILMH-UHFFFAOYSA-N 454.617 5.168 0 50 JKAA O=C(COC(=O)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1 2078945 NNUPGBSTLQIHLF-UHFFFAOYSA-N 454.909 6.278 0 50 JKAA CCOC(=O)[C@H](Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C)oc2c1)c1ccccc1 2093242 LBDXGQWAPDSKEV-HHHXNRCGSA-N 474.509 5.469 0 50 JKAA biogenic O=C(Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O)c1cccc(Cl)c1 2307174 HYLIGKQCKXDGHS-UHFFFAOYSA-N 453.723 5.863 0 50 JKAA Cc1ccc(-c2c3c4n(cc(-c5ccccc5)n4c2C(=S)Nc2ccccc2)CCCC3)cc1 2597908 PBUDOECRYXYZBR-UHFFFAOYSA-N 461.634 7.507 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl 2672647 UEWHLXPEUKHKKO-HKUPYCBJSA-N 495.575 5.229 0 50 JKAA COc1cccc(NC(=S)NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)c1 2777063 DFNPCUWABAUMSC-UHFFFAOYSA-N 485.609 6.072 0 50 JKAA CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)c(-c3ccc(Br)cc3)nc12 2815072 MALMLHXPIBCVNO-UHFFFAOYSA-N 483.387 5.421 0 50 JKAA CCc1cccc(C(C)(C)C)c1NC(=S)N/C=C(\c1ccccc1)[S@](=O)Cc1ccccc1 5734205 FAQVSTDZNOROOV-NNXBYFHYSA-N 476.711 6.780 0 50 JKAA COc1cc2nc(-c3ccccc3O)n(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1OC 6040018 XAUOSBWNCMQHKA-UHFFFAOYSA-N 474.601 6.716 0 50 JKAA COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3ccccc3o2)cc1 8612308 NMXXPQBZQZFTNZ-UHFFFAOYSA-N 454.438 5.052 0 50 JKAA COc1ccc(CN2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)cc1OC 9659861 DFFMKOZDOTUIJX-UHFFFAOYSA-N 472.629 5.187 0 50 JKAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCCc1ccc(C(F)(F)F)cc1 12005550 PXAJLTIGKWLZGZ-AREMUKBSSA-N 468.519 5.189 0 50 JKAA COc1cccc2ccc(CN(C)Cc3nc(-c4ccccc4NC(=O)c4ccsc4)oc3C)nc12 12248170 OSODCIWEZOTEMI-UHFFFAOYSA-N 498.608 6.153 0 50 JKAA COc1ccccc1C(=O)NC(NCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F 12371723 RAIODQPSFNKDPK-UHFFFAOYSA-N 464.450 5.052 0 50 JKAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 12381865 RRBXSRYDMCQFGN-UHFFFAOYSA-N 451.954 5.157 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@@H](C)CC(F)(F)F)cnc2n1CC(C)C 14743227 MPNIVRNUWNGUHB-INIZCTEOSA-N 490.526 5.413 0 50 JKAA O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N[C@H]1CCCc2ccccc21 14975990 NMZIDFFHGCRAJV-PMERELPUSA-N 481.684 6.230 0 50 JKAA in-vitro Cc1cc(C)n2nc(C(=O)N(Cc3ccc(OCc4ccc(F)cc4)cc3)Cc3cccnc3)cc2n1 15067662 PMDOZLAMHJQFRP-UHFFFAOYSA-N 495.558 5.302 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(-c3ccccc3)cc1)CC2 19732645 MSOVWIKZKAWXJO-SSEXGKCCSA-N 470.012 7.172 0 50 JKAA CC[C@H](C)N(C(=O)c1ccc(OC)cc1)c1ccc(N(C(=O)c2ccc(OC)cc2)[C@@H](C)CC)cc1 25782964 SEUFDKIWEWMBTP-VXKWHMMOSA-N 488.628 6.594 0 50 JKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccncc1)O2 100727110 DERCECTVEREADK-ZCYQVOJMSA-N 456.343 6.240 0 50 JKAA Cc1cc(-c2ccc(NC(=O)[C@@H]3[C@H]4CCCC[C@H]43)c(C)c2)ccc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21 239297078 DSECJNGYMJRIEH-CJHWAGARSA-N 456.630 6.720 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H]([C@@H](C)OC(C)=O)[C@]4(C)CC(=O)[C@@]32Br)C1 257349102 LLIVSJLEUZJHPB-YMLGFLIUSA-N 497.470 5.225 0 50 JKAA CCOc1ccc([C@H]2CN(C(C)=O)[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c32)cc1OC 1775965239 XUWJBHVGYAVSDX-SKCUWOTOSA-N 474.988 6.312 0 50 JKAA C[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br)c1ccccc1 827081 AAANHCJDEWRTCB-NSHDSACASA-N 495.324 5.730 0 50 JKAA Nc1nc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)nc(Nc2ccccc2)n1 1077883 UPHZXJNGXWICRT-UHFFFAOYSA-N 486.992 5.391 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)c2c(-c3ccccc3)noc2C)c(C(=O)OC(C)C)c1C 1200238 UDDLWZOBHGHISZ-UHFFFAOYSA-N 483.590 5.319 0 50 JKAA COc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)c(C)cc4o3)c2)cc1Br 1207715 XIZWMIZXFJNXOH-UHFFFAOYSA-N 451.320 6.135 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)cc1 1757681 JMARZJHPURDJFI-UHFFFAOYSA-N 475.639 5.674 0 50 JKAA CCOc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)c(OCC)cc1NC(=O)c1ccccc1 1781791 QKWDGRYVVGEOFK-UHFFFAOYSA-N 480.564 6.656 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 1786528 YXHZYOSKRYBFSJ-UHFFFAOYSA-N 469.397 6.280 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 2252766 ZQHMZEBDMQHDNR-SFTDATJTSA-N 453.354 5.859 0 50 JKAA COc1ccc(-n2c(SCC(=O)N(c3ccccc3)c3ccccc3)nc3ccccc3c2=O)cc1 2284535 PBKAQTUHZUDDOP-UHFFFAOYSA-N 493.588 5.851 0 50 JKAA COc1ccc(-c2c(C)oc3cc(OC(=O)c4ccccc4Br)ccc3c2=O)cc1 2435860 GFUSRAUTEMUEMQ-UHFFFAOYSA-N 465.299 5.759 0 50 JKAA biogenic Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4sc5ccccc5c4Cl)cc3)CC2)cc1 2843728 AKHNLYBKEGGTLE-UHFFFAOYSA-N 490.028 6.078 0 50 JKAA Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1Cl 2844269 PVLPXFIEQDKUKJ-UHFFFAOYSA-N 468.384 5.517 0 50 JKAA CCn1c(SCc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 2859470 FDVYTFWIKCUNBT-LBPRGKRZSA-N 469.825 6.042 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCCC2 2945320 HHMILDGDRKPLIN-UHFFFAOYSA-N 499.430 6.293 0 50 JKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2cc4c(cc2Cl)OCO4)Nc2ccccc2-3)cc1 2977547 RWXDZZXLWUIUMP-QHCPKHFHSA-N 490.972 6.025 0 50 JKAA O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(Cl)cc1Cl 2999418 RUNZKBVFEXZXDW-UHFFFAOYSA-N 458.395 6.397 0 50 JKAA O=c1c2ccccc2nc(CSc2nc(-c3ccccc3)cs2)n1-c1ccc(Cl)cc1 9614331 HFUHDRUFTSJWAL-UHFFFAOYSA-N 461.999 6.455 0 50 JKAA COc1ccc2cc([C@H](C)NC3CCN(c4cccc(NC(=O)c5ccncc5)c4)CC3)ccc2c1 11912467 WLTHMBAKLYFOFC-NRFANRHFSA-N 480.612 5.815 0 50 JKAA CCC(=O)N[C@@H](C)c1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1cccc(Cl)c1 12034476 ANKOCWMJXXFESW-ZDUSSCGKSA-N 468.932 5.819 0 50 JKAA C[C@H](c1cccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NCc1ccncc1 12167556 AOIYZTMGLWBVNY-OAQYLSRUSA-N 471.626 5.698 0 50 JKAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cccc(Oc3ccccc3)c1)CC2 14532228 WTQIHJOXDRNQJR-UHFFFAOYSA-N 498.627 5.329 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)/C(=C/c1ccccc1Cl)c1ccccc1 16156620 WHCOCOUOPMTHFT-NCELDCMTSA-N 488.996 6.320 0 50 JKAA Cc1ccc(-c2nc(CSc3nc4sc(C)c(C)c4c(=O)n3Cc3cccnc3)cs2)cc1 20394171 UXSJWBHGDOAMFP-UHFFFAOYSA-N 490.679 6.242 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 25579296 ABQQBECRCWWZNQ-PXDATVDWSA-N 495.373 5.717 0 50 JKAA CSc1ccccc1N[C@H](O)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 245256773 SKPIWQGEXLPDRI-XKGZKEIXSA-N 452.477 5.507 0 50 JKAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)c(OC)c1OC 409414167 QAPJGIXRNRUPRW-QFIPXVFZSA-N 475.545 5.098 0 50 JKAA CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)O)c1ccc(Cl)cc1 685945142 XXPPBCOEWLOTHM-DEOSSOPVSA-N 463.961 6.216 0 50 JKAA Cc1cc(-c2cc(C(=O)Nc3ccccc3-c3nc4ccccc4s3)no2)ccc1OC(C)C 1857800528 CAKCBEMUNGJLGC-UHFFFAOYSA-N 469.566 6.966 0 50 JKAA CC1(C)CN(c2ccnc(C(F)(F)F)n2)CC[C@@H]1NC(=O)C[C@@H]1CCC[C@@H]2CCCC[C@H]21 1875337786 FUBJZSZHDONIRD-OKYOBFRVSA-N 452.565 5.213 0 50 JKAA Cc1cccc(-n2cnc3cc(C(=O)N4CCC[C@@H](CC(=O)NCc5ccc(F)cc5)C4)ccc32)c1 2325872883 QHWJZUBWABTMNG-QFIPXVFZSA-N 484.575 5.032 0 50 JKAA CC(C)=CCC[C@@]1(C)OC(=O)N(CCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)[C@]1(C)O 718652 LTOPAERHQXTBEQ-FGZHOGPDSA-N 454.489 5.583 0 50 JKAA Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OCC(=O)c3ccc(Cl)cc3)c1)C2=O 1094583 INIXJPHVQVXCIQ-UHFFFAOYSA-N 484.895 5.037 0 50 JKAA biogenic O=C(COC(=O)c1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1 1099238 GTXULZUXWNAHSU-UHFFFAOYSA-N 471.292 5.073 0 50 JKAA CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(C(C)(C)C)cc(C)c3C)cc2)cc1 1122570 KKMITSMZFWHKCT-UHFFFAOYSA-N 493.629 5.612 0 50 JKAA aggregator Cc1sc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)nc1-c1ccccc1 1146093 QXYYXYKYYQPNPP-UHFFFAOYSA-N 488.594 5.965 0 50 JKAA C[C@@H](C(=O)Nc1cccc(Br)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1161991 CNVSDPSODDHPDB-INIZCTEOSA-N 489.391 5.035 0 50 JKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4oc5ccccc5c4C)cc3)nc2c1 1178455 HWEWGMSVFSDJMP-UHFFFAOYSA-N 455.539 6.239 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccccc2Cl)cc1 1197876 NGNZLCRLNVVBPE-UHFFFAOYSA-N 464.974 5.636 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCc3cccc(Br)c3)cc12 1799061 BUCUOPOMSGMNMB-UHFFFAOYSA-N 451.316 6.618 0 50 JKAA biogenic O=c1c2c(nc(SCCc3ccccc3)n1C1CCCCC1)-c1ccccc1CC21CCCC1 2060636 FXRVGUHOIJDHOO-UHFFFAOYSA-N 470.682 7.118 0 50 JKAA biogenic COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(F)cc3)c3cc(Br)ccc3n2)cc1 2079239 WLCMANFFFFWVIP-UHFFFAOYSA-N 494.316 5.852 0 50 JKAA Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@H]2c1ccc(Br)cc1 2251835 OARBYCMFWJCPDM-GOTSBHOMSA-N 475.321 5.392 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCC(=O)OC(C)(C)C)cc12 2421177 CPCNOGVMUKWHCS-UHFFFAOYSA-N 475.335 5.760 0 50 JKAA biogenic CCOc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2cccnc2)cc1 2508643 UFVPIWOTNYOVLT-UHFFFAOYSA-N 457.386 6.327 0 50 JKAA Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)Nc1ccccc1Br 2753063 GGSYRELFTCJIKM-UHFFFAOYSA-N 486.196 7.532 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C(=O)Nc2ccccc2)c1C 2757768 CQCCZIQAMQICRR-UHFFFAOYSA-N 477.369 6.045 0 50 JKAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(-c4nnc(S)n4Cc4ccccc4)c3N2)cc1 2791912 PKQHFXILMWIONI-RTBURBONSA-N 486.523 5.148 0 50 JKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)cc1 2835237 GWPUABJALXQLHA-MRXNPFEDSA-N 493.658 5.680 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2850464 FPCZMIHODNFTCI-LBPRGKRZSA-N 463.283 5.255 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccc(Br)cc2F)S(=O)(=O)c2ccc(C)cc2)cc1 2858783 CPMXCGNWIFFCND-UHFFFAOYSA-N 491.382 5.039 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)CCS(=O)(=O)Cc4ccccc4)cc3)sc2c1 2877918 CEJMYQIDIBQEOI-UHFFFAOYSA-N 450.585 5.215 0 50 JKAA COc1ccc(C)cc1NC(=O)c1c(C)c(-c2ccc(Cl)cc2Cl)nc2ccccc12 2922407 FIQQXUZQEIGELG-UHFFFAOYSA-N 451.353 7.086 0 50 JKAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 2965101 GFPYQTQDTWERGT-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA Cc1ccc(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CC[C@@H](C(C)(C)C)C3)c(C)c1 8396641 WBKYUVIYUCXRAE-LJQANCHMSA-N 493.673 6.090 0 50 JKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(Cl)cc2Cl)cc1 8664746 QVKHXKOFWAAGHI-UHFFFAOYSA-N 470.308 5.997 0 50 JKAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccccc1Cl 8868704 IXZGRWXANOAOLM-UHFFFAOYSA-N 455.982 5.069 0 50 JKAA COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(N[C@@H](C)CCCN)c2n1 9294040 LBHLFPGPEGDCJG-HNNXBMFYSA-N 463.500 5.911 0 50 JKAA investigational COc1ccc(F)c(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccoc3C)CC2)c1 11813055 VBEHNNQJVGSNMH-MHZLTWQESA-N 464.581 5.331 0 50 JKAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 17988880 BCOKOMRFPOGYNZ-IRXDYDNUSA-N 463.748 5.155 0 50 JKAA O=C(Nc1ccccc1-c1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 18282658 FHVYEWSPLMHHGI-HPQIJTKRSA-N 472.588 6.838 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H]1C[C@@H]1c1ccc(C)cc1 20214361 DUHCWYVHVLVETC-IAGOWNOFSA-N 461.418 5.915 0 50 JKAA CC(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@@H]3[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1 239807460 CSCRORLZNMBXCM-WQHXYCOISA-N 472.589 5.547 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccccc4OC)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 245326462 KMYYQNBHYQMGBJ-NLFFAJNJSA-N 450.922 5.608 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H](C(C)(C)C(=O)O)[C@](C)(CC(=O)O)[C@@H]3CC[C@@]12C 253607828 IEDYCIDJMALOQO-LHDXHVKSSA-N 476.742 7.899 0 50 JKAA CC(C)c1ncc(OCc2ccccc2)c(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C(C)C)n1 1875330085 OJGMAQDZLHQZBX-JOCHJYFZSA-N 471.523 6.325 0 50 JKAA CCOC(=O)C1=C(c2ccccc2)C2=Cc3c(-c4ccccc4)c4c(O)nccc4n3[B-](F)(F)[N+]2=C1C 1875353248 YOBHPJRMPCPNCR-UHFFFAOYSA-N 497.310 5.490 0 50 JKAA CCOC(=O)c1cc(C(=O)c2cccs2)n2cnc(-c3ccc(Br)cc3)cc12 637463 TWGXQSOFRILDPX-UHFFFAOYSA-N 455.333 5.233 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3ccccc3Br)c2)cc1 651511 ZZQVVLGWWGJNTA-UHFFFAOYSA-N 484.346 5.466 0 50 JKAA CCc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 999594 JKKJSZQFNIMFBA-PKOBYXMFSA-N 493.327 6.121 0 50 JKAA Cc1nn(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)o2)c(C)c1Br 1000929 WPJIMCRNWUSWRY-UHFFFAOYSA-N 457.155 5.141 0 50 JKAA CCOc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccncc2)cc1 1148585 YWZREAKSKHPGJB-UHFFFAOYSA-N 467.392 5.783 0 50 JKAA CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 1165399 FXVLOPFQOAVTQU-UHFFFAOYSA-N 470.392 5.324 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)c1 1182926 HGGLFZYGNCWAAZ-UHFFFAOYSA-N 461.543 5.256 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CCCC2 1213793 MDGWMNLYWDEBIE-UHFFFAOYSA-N 450.560 5.295 0 50 JKAA COc1ccc(C(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc1OC 1810064 HMYYHRZRMIEKMU-UHFFFAOYSA-N 468.625 5.976 0 50 JKAA O=C(COc1ccc(Cl)cc1)Oc1ccc2oc(=O)sc2c1-c1ccc(Br)cc1 2277012 PEQUYXHTUFTOTI-UHFFFAOYSA-N 491.746 5.922 0 50 JKAA biogenic CC(C)C(=O)Nc1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(NC(=O)C(C)C)c3)n2)c1 2307047 ZSHHSZFCLUXBBB-UHFFFAOYSA-N 478.596 6.667 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(CSc3ccccc3)n2-c2cccc(C)c2)cc1 2544640 HYSVWZSSVUVRKC-UHFFFAOYSA-N 460.628 5.907 0 50 JKAA O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cccc(COc2cccc(Cl)c2)c1 2753805 GFCJKTJMLLLFBV-UHFFFAOYSA-N 486.786 6.723 0 50 JKAA CC1=C(C)C[C@@H](C(=O)Nc2sc(C)c(-c3ccc(C(C)C)cc3)c2C(N)=O)[C@H](C(=O)O)C1 2783063 IQXMTAGKSKCIEY-RTBURBONSA-N 454.592 5.332 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Br)cc1)N(Cc1ccc(F)cc1)C3=O 2862238 IYRCDGMCCWZEAH-HSZRJFAPSA-N 492.344 6.057 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2cccc(Cl)c2Cl)cc1 2871182 ODPWHQZKEZLWKC-KRWDZBQOSA-N 477.413 5.375 0 50 JKAA CC(C)C(=O)NC(=S)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 2881660 WCBDJSOWVYZEAD-UHFFFAOYSA-N 468.376 5.880 0 50 JKAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NC1CCCCCC1 2883316 DRBBTHMIVQWKAO-UHFFFAOYSA-N 455.407 5.028 0 50 JKAA O=C(Nc1ccccc1C(=O)Nc1ccccc1Cl)c1ccccc1I 3001949 HPEZLWDCBZVRJI-UHFFFAOYSA-N 476.701 5.449 0 50 JKAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c(C)c1 3052009 IGKUOGDLEQMYES-MRXNPFEDSA-N 499.678 6.023 0 50 JKAA Brc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 8426704 XHCPZFGLELTSAO-RBBKRZOGSA-N 484.191 6.454 0 50 JKAA Cc1cc(C)c(C(=O)Nc2ccccc2)c(SCC(=O)Nc2ccc(Br)cc2C)n1 8614125 SUHXXXUFGPZUFX-UHFFFAOYSA-N 484.419 5.752 0 50 JKAA Cc1[nH]c2c(C(=O)N3CCC[C@H](COc4cccc(CN(C)Cc5cnn(C)c5)c4)C3)cccc2c1C 11782370 HIPYRCXBVDVKCW-DEOSSOPVSA-N 499.659 5.081 0 50 JKAA O=C(N1CCC(n2c(-c3ccccn3)nc3ccccc32)CC1)C1(c2ccc(Cl)cc2)CC1 11911994 XTORWSUBYHSLJR-UHFFFAOYSA-N 456.977 5.647 0 50 JKAA COc1ccc(C(C)=O)cc1CSc1nnc(COc2ccc(C3CCCCC3)cc2)n1C 12380067 WWILJACPRJPXAI-UHFFFAOYSA-N 465.619 5.945 0 50 JKAA CCC(CC)C(=O)N(Cc1cc2ccc(F)cc2nc1-c1ccccc1OC)C[C@H]1CCCO1 12453414 XILOHTDQJMTVPW-HSZRJFAPSA-N 464.581 5.993 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2ccc3cccnc3c2)CC1 14976685 FMPTUPDRHOSVLJ-HHHXNRCGSA-N 488.031 6.077 0 50 JKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C(C)C)c1 20550069 CTESWISLCPKUNU-UHFFFAOYSA-N 486.766 6.332 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)cc1OC 25560137 BVSLTGWLJIHUSC-VGOFRKELSA-N 455.308 5.302 0 50 JKAA CCC[C@@H](C)COCCCN(Cn1c(=O)sc2ccccc21)Cn1c(=O)sc2ccccc21 25560515 WBYFRERJBFCNMP-LJQANCHMSA-N 485.675 5.200 0 50 JKAA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 169617902 CHWDDCWAPXNCJP-QAQXJPMASA-N 463.533 5.021 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 230000902 XHYRUJWPXZAJNZ-PWRODBHTSA-N 457.288 5.184 0 50 JKAA O=C(COc1cccc([C@@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)c1)N1CCCCC1 253430823 XQURVYZGHWGVMG-DEOSSOPVSA-N 473.598 5.131 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3cccc(OC(F)F)c3)C2=C1O 888089985 SUJQTUSLGGFGDL-QHCPKHFHSA-N 479.527 6.139 0 50 JKAA C/C(=C\C=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1857525167 WIDIORLKUZCAMX-OSZLIKRQSA-N 492.747 9.005 0 50 JKAA Cc1cc(C)c2c(C)c(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(F)c(C)c3)oc2c1 1857800481 GMOPLGMBPWODRR-UHFFFAOYSA-N 467.544 6.588 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3ccc(OC)c(OC)c3)cc12 633262 UFHFDHNYGCBXOR-UHFFFAOYSA-N 480.520 5.579 0 50 JKAA Cc1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)nc1-c1ccccc1 1118627 QIIBEFZKWIRLDU-UHFFFAOYSA-N 455.996 5.298 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br 1173540 KMUUPHXUNZXOQY-UHFFFAOYSA-N 495.402 5.518 0 50 JKAA Cc1cc(C)cc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1 1174025 JVMXOYIONFKZSP-UHFFFAOYSA-N 479.627 5.293 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1174176 GWDYOSVVULRLRI-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA O=C(Cc1ccccc1)Nc1ccc(Cc2ccc(NC(=O)Cc3ccccc3)c(O)c2)cc1O 1178611 QDVTVQNGIMRYDV-UHFFFAOYSA-N 466.537 5.051 0 50 JKAA Cc1ccc(-n2c(SCC(=O)c3ccc4ccccc4c3)nc3sc4c(c3c2=O)CCCC4)cc1 1738419 LTGHDXBEWJSMHB-UHFFFAOYSA-N 496.657 6.763 0 50 JKAA CCC(CC)C(=O)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 1769164 CNENPQZQPRQKEY-UHFFFAOYSA-N 464.436 5.838 0 50 JKAA CCOP(=O)(OCC)c1nc(-c2ccc(Cl)cc2Cl)oc1NCc1ccccc1 2147362 QNWDUFSOGRPSBD-UHFFFAOYSA-N 455.278 6.152 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2508596 ARSWPOPNHVHVQJ-UHFFFAOYSA-N 492.044 6.869 0 50 JKAA Cc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccccc3)c3cc(Br)ccc3n2)cc1 2578185 DGDLPBIRXVFXHB-QGZVFWFLSA-N 474.354 6.401 0 50 JKAA COC(=O)c1c(NC(=O)COc2ccc(C)c(C)c2)sc2c1CCCCCCCCCC2 2789173 PGKUMHHTJGRSSS-UHFFFAOYSA-N 457.636 6.388 0 50 JKAA COc1ccc(N[C@@H](CC(=O)c2ccccc2)C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)cc1 2818901 NKMGNRLSTRRQMZ-HXOBKFHXSA-N 465.933 5.217 0 50 JKAA Cc1cccc(C(=O)Nc2nnc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)s2)c1 2835283 PMQQIVJZHGXWAH-UHFFFAOYSA-N 457.580 5.645 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=S)N[C@H](C)c2ccc(C(C)(C)C)cc2)c(C(=O)OC)c1C 2858159 QMTXGAGMJSEGEM-MRXNPFEDSA-N 489.707 5.670 0 50 JKAA COc1ccc(CN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Br)c2)cc1 2859440 NTWPWGYTZLGPEN-JOCHJYFZSA-N 476.326 5.310 0 50 JKAA Cc1ccc(N([C@@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1 2882309 VQQQIIXVNLNCTK-KRWDZBQOSA-N 458.967 5.234 0 50 JKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccccc2OCC(=O)O)Nc2ccccc2-3)cc1 2882530 RNVQYFKBCVZXNT-XMMPIXPASA-N 486.553 5.106 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccccc1Br 2982868 XQFAJGXEYGSJAX-UHFFFAOYSA-N 470.323 5.523 0 50 JKAA O=C(CSC1=N/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1)c1ccc(Cl)cc1 8751960 ABHBCBJUPQWMNJ-UDWIEESQSA-N 476.941 5.429 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)C2CCC2)nc1CNC(=O)[C@@H](C)Oc1cccc(Cl)c1 11969795 JPUOSNRPQFYYSI-MRXNPFEDSA-N 467.953 5.126 0 50 JKAA COc1ccc2cc([C@@H](C)N3C(=O)CC[C@@H]3CCNCCOc3ccc(F)cc3)ccc2c1 12099522 OQJZEATXYIUCLL-NTKDMRAZSA-N 450.554 5.098 0 50 JKAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4ccccc4Cl)CC3)ccc2o1 12330277 RXXBDAPHJLBAHL-UHFFFAOYSA-N 490.987 5.831 0 50 JKAA COc1ccccc1[C@H]1Cc2c(C(=O)NC(C)C)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 12455709 JIPBOVATTCERSK-JOCHJYFZSA-N 469.006 5.336 0 50 JKAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cccc(C)c5)CC4)ccc3o2)cc1 14999640 PBLCETIEDZJIAG-UHFFFAOYSA-N 470.569 5.486 0 50 JKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(F)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100708396 GVRBNAFMGTXDJF-QPPBQGQZSA-N 465.322 5.649 0 50 JKAA CCCc1ccc([C@H]2O[C@@H]3[C@@H](O[C@H](c4ccc(CCC)cc4)O[C@@H]3[C@H](O)CO)[C@@H](CCC)O2)cc1 212578343 PIYNPBVOTLQBTC-OLIFLEFPSA-N 484.633 5.010 0 50 JKAA COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3cc(C)ccc3C)C[C@@H]21 226825906 ROEKFNGYBTZDBZ-IDISGSTGSA-N 488.540 5.270 0 50 JKAA C[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc1)C(=O)c1ccccc1 239173987 PBFCRSFCJUQJSF-GANIAOEGSA-N 481.548 5.188 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OCc5ccccc5)cc4)Oc4c(OC)cccc4[C@H]3C2)cc1 245241577 JKISJEOGLJEIQT-MVSFAKPFSA-N 492.575 6.525 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc(OC(F)(F)F)cc3)C2=C1O 409414131 OOPZQVABVOSSAT-OAQYLSRUSA-N 469.463 5.971 0 50 JKAA O=C(N1C[C@@H](C(F)(F)F)[C@@H](C(F)(F)F)C1)[C@@]1(Cc2ccccc2)CCc2ccccc2C1 1875343331 XOIMQJXLODQPFF-RZUBCFFCSA-N 455.442 5.604 0 50 JKAA CCOC(=O)[C@H]1CCC[C@@H](C(=O)NCc2ccc(Cl)cc2Oc2ccc(Cl)c(C)c2)C1 1875343686 QZTGZORSOHLELD-SJORKVTESA-N 464.389 6.080 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cccc(Cl)c1 836764 NSIGILGBPHSJEB-AWEZNQCLSA-N 471.624 5.406 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCc4ccccc43)n2)cc1OC 919864 KUMXWDHDPZQPQN-UHFFFAOYSA-N 489.519 5.251 0 50 JKAA COc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2c1 955317 JZIOGEDEZUTTAR-UHFFFAOYSA-N 499.013 5.567 0 50 JKAA Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)ccc1Br 1059462 HRVBHMFTODVWEX-UHFFFAOYSA-N 493.810 5.772 0 50 JKAA C[C@H](Nc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12)c1ccccc1 1105630 KXPJFPAUWAFATE-IBGZPJMESA-N 471.992 5.419 0 50 JKAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(C)C)c(Br)c3)C2=O)c1 1145641 WCDZKOQWNJBQEL-ODLFYWEKSA-N 489.391 5.220 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1Cn1nc(C)c(Cl)c1C 1213482 JDVZHTNXFUWQDU-HHHXNRCGSA-N 487.003 5.977 0 50 JKAA O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccc(Cl)cc1Cl 1882820 JMLFDBADGDYXRI-UHFFFAOYSA-N 462.130 6.816 0 50 JKAA CCOc1cccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SCC)nc3O2)c1OC 2087079 AEKSBQRIUIJSPW-LJQANCHMSA-N 489.395 5.324 0 50 JKAA COc1ccc(-n2c(SCc3cccc(Br)c3)nc3ccccc3c2=O)cc1 2193949 LHPSIHZZDFAZRA-UHFFFAOYSA-N 453.361 5.449 0 50 JKAA COc1ccc(CCNC(=O)CSc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1 2225400 IABWZIIXQSXQHA-UHFFFAOYSA-N 479.001 5.308 0 50 JKAA Cc1c(NC(=O)c2cc3ccccc3cc2O)cccc1NC(=O)c1cc2ccccc2cc1O 2495853 IOIUERUBFRLHLS-UHFFFAOYSA-N 462.505 6.217 0 50 JKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)ccc1OCCSc1ccccc1 2813510 YZGJYKFSDYBEEG-INIZCTEOSA-N 478.639 5.956 0 50 JKAA O=C(Nc1ccc2nsnc2c1Br)c1sc2cccc(Cl)c2c1Cl 2833515 BWKITLDEWSYTRU-UHFFFAOYSA-N 459.177 6.228 0 50 JKAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)cc(Cl)c4)cc3N2)cc1 2883726 YAEPHBMHEXSVIS-FUHWJXTLSA-N 469.294 6.411 0 50 JKAA O=C(COc1ccccc1)Oc1ccc2oc(=O)sc2c1-c1ccc(Br)cc1 2969779 FQXQTBJTJAHPFS-UHFFFAOYSA-N 457.301 5.268 0 50 JKAA c1ccc(C2=NN(c3nc(-c4ccc(-c5ccccc5)cc4)cs3)[C@@H](c3ccccc3)C2)cc1 3997846 QWVNRBUZRXAQCA-GDLZYMKVSA-N 457.602 7.833 0 50 JKAA O=c1/c(=C/c2ccc(OCc3c(Cl)cccc3Cl)cc2)sc2nc3ccccc3n12 9463904 ISCRKWYHENWTTM-MTJSOVHGSA-N 453.350 5.343 0 50 JKAA O=C(Cc1cccs1)NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1 11815756 VFCXETCRMFPJKY-UHFFFAOYSA-N 469.035 5.193 0 50 JKAA COc1cccc(-c2nc3c(OC)ccc(OC)c3cc2CN[C@H]2CCCc3ccccc32)c1 12152726 WVTFKKQBLDGXHL-VWLOTQADSA-N 454.570 6.095 0 50 JKAA O=C(Cc1ccccc1Cl)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 12246500 NUHBCTXCNCOALI-UHFFFAOYSA-N 491.950 5.631 0 50 JKAA COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)N[C@@H](C)c1ccccc1 13915101 XTNKNJVJBCBVDT-MRSJDWDVSA-N 488.565 5.192 0 50 JKAA COc1ccc(NC(=O)CC[C@H]2CN(CC(c3ccccc3)c3ccccc3)CC[C@H]2N(C)C)cc1 14987129 WZDCEEUZEQODHB-FREGXXQWSA-N 485.672 5.498 0 50 JKAA Cc1cc(=O)c(C(=O)NC(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1cccnc1)C2 14994396 QIGGGIYFEFHNSW-OAQYLSRUSA-N 473.520 5.087 0 50 JKAA CCc1ccc(C(=O)[C@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccccc2)cc1 16319779 YSPYWHVNPKROES-CAVYSCNFSA-N 489.365 5.786 0 50 JKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1OC 25575541 PCPLHJIVDHEEQI-DQEYMECFSA-N 472.932 5.161 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](C1CCCCC1)O2 25576610 GEENFNFPCNHBDI-RSXGOPAZSA-N 451.397 7.597 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@@H]([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1 35629894 CGPPZFQDBBUTIE-KOSHJBKYSA-N 494.588 5.016 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1c(C)nn(-c3ccccc3)c1O)Nc1ccccc1-2 100524985 CXINGIIRSSPNSH-NRFANRHFSA-N 460.563 5.134 0 50 JKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1cc(OC)c(OC)c(OC)c1)O2 216147159 ORUWSFZGCKYXBH-WXVAWEFUSA-N 460.530 5.353 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@]32C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 226240024 CNIDWERVVZMXIA-RDPSFJRHSA-N 466.324 5.351 0 50 JKAA O=C(Nc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1)c1cccc(C(F)(F)F)c1 263640040 UPFLIXOGMLEEAS-UHFFFAOYSA-N 483.799 6.945 0 50 JKAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@H](c2ccc(OC)cc2)C(C)C)cc1 824651775 SEWFKKRFCMSKPH-VWLOTQADSA-N 475.541 5.435 0 50 JKAA biogenic O=C(O)[C@@H]1c2ccc(Br)cc2CCN1C(=O)OCC1c2ccccc2-c2ccccc21 1772716092 OPMNWYWKYAMPRA-QHCPKHFHSA-N 478.342 5.382 0 50 JKAA O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3cc(F)c(F)c(F)c3)[nH]c2c1 1775986690 MVENMYMMIJOMEA-UHFFFAOYSA-N 471.382 5.467 0 50 JKAA C[C@@H](CCC(=O)Nc1ccccn1)[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 1857525546 GOJBEOINRRYZJJ-MHFFLWLESA-N 468.682 5.427 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)Nc2nncs2)cc1C 1857799276 UVBWSXHMGVHVOY-PMACEKPBSA-N 459.575 5.230 0 50 JKAA Cc1ccc(NC[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1 820877 STCDAYNMFWTFHH-GOSISDBHSA-N 488.223 6.101 0 50 JKAA CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 955495 FAOHOHUCGYECAA-UHFFFAOYSA-N 459.329 5.662 0 50 JKAA CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 1132962 GMHVTZKDSOWQJU-UHFFFAOYSA-N 466.554 5.481 0 50 JKAA O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CC[C@@H](c2ccccc2)C1 1163427 ALAOGZCWAGPSFY-LJQANCHMSA-N 482.634 7.108 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1174984 FFSDVOSHNDHEQS-UHFFFAOYSA-N 463.386 5.131 0 50 JKAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 1205558 GHLQVAHJOUFABR-UHFFFAOYSA-N 450.281 6.709 0 50 JKAA CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)N[C@H]1c1ccccc1C(F)(F)F 1427420 KIDAGYYONVUCSS-SFHVURJKSA-N 493.532 5.279 0 50 JKAA Clc1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1Cl 1740657 MKEZHSXKOAXZDN-UHFFFAOYSA-N 492.229 6.691 0 50 JKAA CC1(C)COP(=O)([C@H](Nc2ccc(Br)cc2)c2ccc(Br)cc2)OC1 2810187 GCNWVDQYJQTCGF-KRWDZBQOSA-N 489.144 6.588 0 50 JKAA COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)ccc1OCc1ccccc1 2865734 RVHCDEHTBBOGTK-MHZLTWQESA-N 493.515 5.719 0 50 JKAA CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2cc1COC(=O)Nc1cccc(C)c1 2869192 QVCONBTZEKQACG-UHFFFAOYSA-N 493.563 6.574 0 50 JKAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2cccc(C)c2)cc1 2931283 QNWSIJSWTITDNG-UHFFFAOYSA-N 486.593 5.651 0 50 JKAA CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)Cc1ccccc1 2979030 RDOXXRCFFBUGSD-KGENOOAVSA-N 461.901 5.231 0 50 JKAA O=C(CSc1ccccn1)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1 6457519 LVQJWIDYSGPEQF-UHFFFAOYSA-N 473.648 6.868 0 50 JKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 8426734 OSHDLPNREINMOV-RBBKRZOGSA-N 474.185 6.998 0 50 JKAA O=C(CSc1ccccc1)Nc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cc1 9028793 SBWKRRMWHAHSRD-UHFFFAOYSA-N 485.359 5.130 0 50 JKAA Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)CCC2CCCC2)CC1 11812852 ASKKWIABWHKLTB-UHFFFAOYSA-N 454.618 6.190 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cccc3cnccc13)CC2 12217892 GMEUGYHXZIYJDP-SXOMAYOGSA-N 483.637 5.330 0 50 JKAA O=C(NC1C2CC3CC(C2)CC1C3)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641200 LPGRQSFLYXBILD-UHFFFAOYSA-N 455.583 6.173 0 50 JKAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cc(C)ccc3C)CC2)[C@H]1OCc1cccnc1 14999482 IFEOJMKOOQMVQH-WDYNHAJCSA-N 497.639 5.039 0 50 JKAA COc1ccccc1[C@@H]1Cc2c(C(=O)NCC(C)C)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 15005582 JZRRETNVXRBFCZ-QHCPKHFHSA-N 483.033 5.583 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(Cl)c2)CC1 15008249 XRUFEWISXNSRCJ-DEOSSOPVSA-N 467.034 5.637 0 50 JKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN(CCc1ccccc1)Cc1ccccc1 19771254 PPYJMEOADMBNQP-UHFFFAOYSA-N 461.605 7.662 0 50 JKAA CCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2OC)CCC3)cc1 20176446 VLOHFPFFGGTGER-UHFFFAOYSA-N 450.560 5.078 0 50 JKAA O=c1/c(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)sc2nc3ccccc3n12 22239171 SGEFGFRXJHDIPH-MTJSOVHGSA-N 497.801 5.452 0 50 JKAA CC[C@H](C)N(C(=O)c1ccc(OC)cc1)c1ccc(N(C(=O)c2ccc(OC)cc2)[C@H](C)CC)cc1 25782962 SEUFDKIWEWMBTP-SZPZYZBQSA-N 488.628 6.594 0 50 JKAA CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C(C)(C)C1=O 36371315 DKRPQPNKZCSNAV-CCOQHXFPSA-N 484.765 7.855 0 50 JKAA COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@H](O)c1cccc2ccccc12 214829682 BDFILYYATTXFLA-RRPNLBNLSA-N 484.393 7.025 0 50 JKAA CC1=NN(Cc2ccccc2Cl)C(=O)[C@@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@H]12 229728473 LNMNQAQWQRXAOG-IGKIAQTJSA-N 474.008 5.154 0 50 JKAA COc1ccc(C2=NO[C@H]([C@](C)(O)CC[C@@H]3[C@](C)(O)CC[C@H]4C(C)(C)CCC[C@]43C)C2)cc1 245255207 GCMAYKSXNKXCQZ-UCXUEQMXSA-N 457.655 5.713 0 50 JKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 257350003 UAPHCBGZXBNGDZ-BBBNHLMISA-N 454.739 8.516 0 50 JKAA CCOC(=O)Nc1sc(-c2ccc(-c3ccc(C(=O)OCC)cc3)o2)nc1-c1ccc(Cl)cc1 1857800684 PNDQBNKLYLMCNG-UHFFFAOYSA-N 496.972 7.136 0 50 JKAA O=C(NCCOc1ccccc1C(F)(F)F)c1cc(C(F)(F)F)ccc1Br 1875289991 DZCUGWRJEFYTFS-UHFFFAOYSA-N 456.180 5.296 0 50 JKAA Cc1ccc(CC(=O)NC[C@@H]2CN(C(=O)[C@H]3CC[C@@]4(C3)CC4(F)F)Cc3ccccc32)cc1Cl 1875346708 MAIWAKZFMDRTEH-JDRJUVJTSA-N 486.990 5.259 0 50 JKAA CN(CCCCc1cccc(Br)c1)C(=O)[C@H]1CC(=O)Nc2ccc(Br)cc21 1875347021 OUAMTLFUSUVYDB-SFHVURJKSA-N 494.227 5.119 0 50 JKAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccccc2)cc1 843119 OXLGOLAJQFGFGZ-UHFFFAOYSA-N 486.593 5.021 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 1064404 LQZCXUWBFATOGV-UHFFFAOYSA-N 479.385 5.672 0 50 JKAA Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(CSCc2ccccc2)n1C 1112143 FLMUHZZNMNGAPG-UHFFFAOYSA-N 491.480 5.359 0 50 JKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc2c(c1)OCO2 1118300 STFNAUATKHAYFC-UHFFFAOYSA-N 467.959 5.472 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2ccccc2OCC)c1C 1168480 QNNGHCAOJFZCSI-UHFFFAOYSA-N 486.977 5.790 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 1172986 CMZBAKIGPDABFT-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA Cc1ccccc1NC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1 1438918 PKEOQAAYBCVFQK-UHFFFAOYSA-N 463.994 5.572 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2ccncc2)cc1 2381354 MSIWPKCDGXPPAX-UHFFFAOYSA-N 470.385 5.675 0 50 JKAA Cc1nnc2n1N=C(c1ccc(F)cc1F)/C(=C/c1ccc(-c3ccccc3Cl)o1)S2 2776797 DZPYXHCVMYJXQV-JAIQZWGSSA-N 454.889 6.177 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)cc1Cl 2882189 RKUDTCUWEVCMET-UHFFFAOYSA-N 475.703 5.070 0 50 JKAA COc1cc(NC(=S)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c(OC)cc1Cl 2886063 XELAGLKPWVQIGJ-UHFFFAOYSA-N 474.932 5.056 0 50 JKAA CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(Br)cc3)o1)Nc1ccccc1-2 2906138 RJCZZYFCRZUMCJ-FQEVSTJZSA-N 481.375 6.176 0 50 JKAA Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(Cl)cc4)ccc3Cl)nc2c1 2953059 BAYBARQQXKINLB-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA C[C@@H](NC(=O)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2)c1ccccc1 3056283 UHTVAJOUFWLOOJ-LJQANCHMSA-N 482.580 6.628 0 50 JKAA aggregator O=C(N/C(=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccccc1Cl 3876525 OBKWDKUOYYFAAV-DEDYPNTBSA-N 452.739 5.907 0 50 JKAA COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)cc1 6925020 GAKJQOLHAOPVMC-ZJSXRUAMSA-N 463.331 5.210 0 50 JKAA C=Cc1ccc(Cn2c(C)c(CNCc3cccc(Br)c3)c(C(=O)O)c2C)cc1 8610616 RJXKUAIMGVGEGX-UHFFFAOYSA-N 453.380 5.547 0 50 JKAA C[C@H](ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 8648797 DSMXVSGJIDFLKP-VIFPVBQESA-N 454.754 5.066 0 50 JKAA in-vitro Cc1ccc(-c2cc(=O)c3cc(OCC(=O)Nc4ccc(Br)cc4)ccc3o2)cc1 8717780 FFTYJFIQZGHQKG-UHFFFAOYSA-N 464.315 5.548 0 50 JKAA COc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OCc1ccccc1 9311720 JARSYKWPGABASS-FYJGNVAPSA-N 493.357 5.130 0 50 JKAA COc1ccc(C(=O)NC[C@@H](C)Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2)cc1 12244413 AEPIYIWIORWVCZ-JOCHJYFZSA-N 458.602 5.272 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@H](C)Cc3cccnc3)cnc2n1CC(C)C 14754575 UPLDSXLCWGKKAB-HXUWFJFHSA-N 499.615 5.098 0 50 JKAA Cc1cccc([C@H]2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c1 15671004 OOFKQSUFHDPBHV-GOSISDBHSA-N 456.493 5.762 0 50 JKAA COc1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cc6ccccc6oc5=O)cc4)c3)nc2c1 16227822 JLWSZLXOLJYRMG-UHFFFAOYSA-N 488.499 6.529 0 50 JKAA Cc1ccc(C(C)C)c(OCCOc2ccc(/C=C3\SC(=N)NC3=O)cc2Br)c1 16247240 CMQXRBNBISBEQM-NDENLUEZSA-N 475.408 5.477 0 50 JKAA Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3I)s2)cc1C 16944224 RGCMPEQUFPEYIB-UHFFFAOYSA-N 450.305 5.071 0 50 JKAA Cc1ncsc1CCOc1cccc(CN(C[C@H]2CCCO2)C(=O)c2ccc3ccccc3n2)c1 19147136 AIVFMXLLERTBCF-XMMPIXPASA-N 487.625 5.443 0 50 JKAA CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1 206623386 FFNDRSBKSVMWHF-UHFFFAOYSA-N 475.593 5.577 0 50 JKAA BrC1(Br)[C@@H]2C[C@]34CCCCC[C@]3(C[C@H]21)C4(Br)Br 257346881 CQFXRXUWFPKYOI-GWOFURMSSA-N 491.887 5.949 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4[C@@]3(O)C=C[C@]2(O)C1 257347951 ZVLCARRIKFQCGO-XHLSCKPVSA-N 472.710 6.067 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@@]4(Br)CCCC[C@]4(C)[C@@H]3CC[C@]12C 257349195 MJAQGDXOCRWNQT-YRLQIATKSA-N 465.560 8.194 0 50 JKAA C[C@H]1C[C@@H](C)CN(CCC(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C1 1772492306 UZYZRISMGTUDCJ-DXDAHKFESA-N 457.699 5.878 0 50 JKAA C[C@@H](COc1ccccc1)n1nc(-c2cccc(N3CCCC3)n2)nc1-c1ccc(N(C)C)c(F)c1 1875346956 FMVJXSFXKJZDMY-FQEVSTJZSA-N 486.595 5.452 0 50 JKAA O=C(NCc1ccc(CNC(=O)c2cscc2C(F)F)cc1)c1cc2ccncc2s1 2325840174 SCSLDIGWZSDXBX-UHFFFAOYSA-N 457.527 5.155 0 50 JKAA CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)Nc3ccccc3O)c3ccccc3n2)c1 649496 BOWWCIFXHYUUAV-UHFFFAOYSA-N 457.555 5.521 0 50 JKAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1cccc(Cl)c1Cl 883800 TVABRUGPVYOIGR-UHFFFAOYSA-N 458.292 6.200 0 50 JKAA COc1ccc(CCNC(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)cc1OC 955555 NDEKDGZVAXZSRK-UHFFFAOYSA-N 479.627 5.135 0 50 JKAA COc1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 1174182 CITKSECOIWTCGE-UHFFFAOYSA-N 499.803 5.489 0 50 JKAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 1446561 GZXFTGHJKWKYJP-OAHLLOKOSA-N 495.657 5.170 0 50 JKAA CCCC(=O)N[C@@H](Nc1scc(-c2ccccc2)c1C(=O)OCC)C(Cl)(Cl)Cl 2071626 LPQZHOQRGXEGFA-SFHVURJKSA-N 463.814 5.616 0 50 JKAA Cc1ccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1 2258368 GNFBZTFAGOBGOG-UHFFFAOYSA-N 453.032 6.580 0 50 JKAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3N2)cc1 2302569 XMWJBISHHFMCEH-WMZOPIPTSA-N 484.400 6.003 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)sc2c1CCCCCC2 2736703 PFAASKRBENQRNR-UHFFFAOYSA-N 498.648 7.278 0 50 JKAA COc1ccc(-n2nc3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3n2)cc1Cl 2845920 NYHFUOQPOAXQNX-UHFFFAOYSA-N 468.769 5.030 0 50 JKAA CC(C(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)(c1ccccc1)c1ccccc1 2935662 QPODWPINKDRMMT-UHFFFAOYSA-N 454.957 6.537 0 50 JKAA CCOc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OCc1cccc2ccccc12 2980508 DKPSOJNOFIOOTA-YZSQISJMSA-N 463.533 6.470 0 50 JKAA COc1cccc(C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)c1 3461652 OSSUSVJVDYEMAH-UHFFFAOYSA-N 462.933 5.072 0 50 JKAA Cc1ccc(Cl)cc1N1CCN(CCCNc2ncnc3onc(-c4ccc(Cl)cc4)c23)CC1 8603665 UQZGECLKBFAAED-UHFFFAOYSA-N 497.430 5.524 0 50 JKAA Cc1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc3n(c(=O)c12)CC[C@@H](C)CC3 8605182 KTJRBVGXXVASHD-JTQLQIEISA-N 451.379 5.690 0 50 JKAA COc1cc2c(cc1NC(=O)COc1cc(C)c(Br)c(C)c1)oc1ccccc12 9905988 IZEPUHUWICZSOY-UHFFFAOYSA-N 454.320 5.991 0 50 JKAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)Cc1ccsc1 14990322 ZGUWQQIECHVHFS-UHFFFAOYSA-N 488.609 5.608 0 50 JKAA CCNC(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccc1)C2 15007834 AUTOWZBBISWROR-NRFANRHFSA-N 458.505 5.304 0 50 JKAA CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1OC 16383586 FOSIJFILXFAWEK-UQBPGWFLSA-N 477.557 5.095 0 50 JKAA COc1cc2c(cc1NC(=O)c1cnn3c(C(F)F)cc(-c4ccccc4)nc13)oc1ccccc12 16384129 SBPSPMBQRAQZSM-UHFFFAOYSA-N 484.462 6.494 0 50 JKAA O=C(N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 19912393 XXZZVMYVSGONEA-NRFANRHFSA-N 468.211 6.397 0 50 JKAA OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1 20509435 DSPVBRJRXULKIL-UHFFFAOYSA-N 470.560 6.050 0 50 JKAA COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1Br 25583077 ATCUOHJHVRZVGX-NTKDMRAZSA-N 479.330 5.429 0 50 JKAA Cc1ccc([S@@](=O)C2=CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 95918217 MVARKEYZQHJVJJ-XIFFEERXSA-N 465.609 6.583 0 50 JKAA CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21 169621101 ZYQGMZCKYFNDDK-NRFANRHFSA-N 486.881 5.320 0 50 JKAA CSc1cccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)c1 226983627 FBDNOLNTIRVIIM-HWBMXIPRSA-N 479.989 5.696 0 50 JKAA COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccs2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1 238950391 XVOKGWXJRLXHDE-FGAFXAAGSA-N 484.668 5.271 0 50 JKAA Cc1ccc(-c2ccc(OC(=O)c3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c3)c(C)c2)cc1 239174032 PDXRVMBIJVEXJQ-OXXFDUNKSA-N 489.571 5.747 0 50 JKAA COc1ccc(NC(=O)c2ccc(Nc3nc(-c4ccc(C)cc4)c4ccccc4n3)cc2)cc1 241439946 NNRILGZXRUASFN-UHFFFAOYSA-N 460.537 6.610 0 50 JKAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)Cc1c(C)c2cc3c(C)coc3cc2oc1=O 253410995 OBGCISVGZLIAHW-HSZRJFAPSA-N 470.525 5.382 0 50 JKAA biogenic C[C@@H](CCC(=O)NCc1ccccc1)[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 334162727 YJXVFRWCHMYWTD-VRXVZGLWSA-N 481.721 5.710 0 50 JKAA Cc1nc(-c2cccs2)ccc1-c1nc(-c2ccc3nc[nH]c3c2)nn1CCOCc1ccccc1 1875348326 NHTKVLHRUODCFE-UHFFFAOYSA-N 492.608 6.137 0 50 JKAA CC(C)[C@H]1C[C@H](Cc2nc(-c3cncc(Br)c3)nn2-c2ccc3ccccc3c2)CCO1 1875348956 IJQZINUCNYSJCF-HOYKHHGWSA-N 491.433 6.239 0 50 JKAA O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)N=c1cc(-c2ccc3ccccc3c2)[nH][nH]1 1875359038 RRVBADBWTDSGHK-UHFFFAOYSA-N 460.950 5.082 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(Br)cc4)c3n2)cc1 649558 MQOWRGOESZEMQA-UHFFFAOYSA-N 473.277 5.357 0 50 JKAA COc1ccc(CNC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 709255 AMWAJXHAKCWFJI-UHFFFAOYSA-N 476.960 5.168 0 50 JKAA biogenic,in-vitro O=C(c1ccccc1)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)C[C@H]1c1ccco1 1053074 LBAOCRMKXWCNGC-DEOSSOPVSA-N 471.538 5.072 0 50 JKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Nc1ccccc1C(F)(F)F 1120366 BKSANMFNQSRBSY-UHFFFAOYSA-N 457.283 6.518 0 50 JKAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2cc1O[C@H](C)C(=O)OC 1151799 QQNYYGDWGZARHH-CYBMUJFWSA-N 492.446 5.143 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2cccnc2)cc1 1247375 PWGVDLOBDGZFAS-UHFFFAOYSA-N 459.575 5.076 0 50 JKAA CCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 2258565 ZFNBKRLBNUCZGQ-UHFFFAOYSA-N 494.414 5.441 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1 2261157 XNIPZKCOVLXYEY-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccco1 2376297 QRYRHLPHANFOSM-UHFFFAOYSA-N 475.599 5.874 0 50 JKAA CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)cc4C)nc4ccccc34)c2C(=O)OC)C1 2736446 VEMYECJKTOAMDP-LJQANCHMSA-N 498.648 7.134 0 50 JKAA COc1ccc(CCNC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1OC 2857058 GXZFJKZTKZNHDO-UHFFFAOYSA-N 499.851 5.438 0 50 JKAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 2879613 VCZUQLQMQRXWCH-FQEVSTJZSA-N 468.644 5.389 0 50 JKAA CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 2882134 FBTGQKOMRYSLJU-UHFFFAOYSA-N 458.628 5.725 0 50 JKAA O=C(Nc1cc(OCC(F)(F)C(F)F)cc(Oc2ccccc2)c1)c1nn2cccnc2c1Cl 2884616 HHBZKHOWVVDNSN-UHFFFAOYSA-N 494.832 5.707 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 2979239 IVWQALSNGSZCAL-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA Cc1cc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)ccc1-c1cc2ccccc2oc1=O 2983968 KILOAEDNCLMKEL-UHFFFAOYSA-N 472.566 5.682 0 50 JKAA O=C(CC(=O)Nc1ccc(/C=C/c2ccccc2)cc1)Nc1ccc(/C=C/c2ccccc2)cc1 3147012 UNHYYYRFGJALHQ-PHEQNACWSA-N 458.561 6.995 0 50 JKAA CCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)cc1OC 3959157 RZXNHNYMJRDLBQ-GPZRYRNASA-N 485.646 6.279 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1 4290625 DWSPCWNPJQNJAD-UHFFFAOYSA-N 483.586 6.040 0 50 JKAA O=C(c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)N1N=C(C(F)F)C[C@]1(O)C(F)F 8455449 VGTFGDRXSQUMPA-NRFANRHFSA-N 486.252 5.629 0 50 JKAA Cc1cc(Nc2cccc(Cl)c2)nc2ccc(NC(=O)Cc3c(F)cccc3Cl)cc12 8590754 IKVVMRMQTKNFCY-UHFFFAOYSA-N 454.332 6.914 0 50 JKAA CCOc1ccc(-c2c(C)nn3c(C)c(C(=O)NCCc4ccc(C)cc4)cnc23)cc1OCC 8604335 OJQMSLVVOMHZJA-UHFFFAOYSA-N 472.589 5.091 0 50 JKAA CCCCc1ccc(NC(=O)CSc2ccc(NCCC(=O)c3ccc4ccccc4c3)cc2)cc1 8773183 RUXJFLPMIYFEHJ-UHFFFAOYSA-N 496.676 7.598 0 50 JKAA CCN(CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc(Cl)cc2Cl)nc2ccc(OC)cc12 9019689 OFUVJTUTXSSQIJ-MDNBWPLSSA-N 487.475 7.038 0 50 JKAA COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C)c(Cl)c2)cc1OC 9614350 LYNHLPRUDOHIAH-QHCPKHFHSA-N 496.003 5.665 0 50 JKAA COC(=O)c1ccccc1OCCCn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O 9994635 IGAPHGFHJDTKCS-UHFFFAOYSA-N 493.357 5.082 0 50 JKAA COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(C(=O)c2cccc(F)c2)C2CC2)c1 11977715 YVJHNONZUBVOGM-UHFFFAOYSA-N 470.544 6.171 0 50 JKAA COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)c3ccc4c(c3)c3ccccc3n4C)O2)CC1 12027150 KQOZZSDQHRYYKA-XMMPIXPASA-N 497.639 5.284 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@H]2CCCO2)cc1 12039536 IBSONYWEWTZNKB-HSZRJFAPSA-N 471.644 5.048 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)c3cc(C)ccc3C)CC2)N(C)C(=O)CC(C)C)c1 12051063 QGZSRDAHZVTIJJ-HHHXNRCGSA-N 464.650 5.280 0 50 JKAA O=C(c1ccco1)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 12167740 ZNVOMXSHGNBDRG-UHFFFAOYSA-N 458.602 5.418 0 50 JKAA O=C(c1cccnc1)N1CCC[C@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 14954537 SFDRGJUCFVUNKN-NDEPHWFRSA-N 483.656 5.468 0 50 JKAA O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 16392091 RGKLXQPQDOXRNJ-UHFFFAOYSA-N 470.960 5.829 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2cccc(Cl)c2Cl)c1C 16447467 KDXWLGNYQNEBKM-UHFFFAOYSA-N 495.359 6.184 0 50 JKAA O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19720520 BXVDXBVMXHUYGC-UHFFFAOYSA-N 483.439 6.086 0 50 JKAA N=c1n(CC(=O)c2ccc(Br)cc2)c2ccccc2n1Cc1ccc(Cl)cc1 19757495 WJBLFVZFSRVIPC-UHFFFAOYSA-N 454.755 5.269 0 50 JKAA CCn1c(SCc2csc(-c3cccc(C(F)(F)F)c3)n2)nnc1-c1ccc2c(c1)OCO2 20214869 BTAIFUUDPFIEIF-UHFFFAOYSA-N 490.532 6.128 0 50 JKAA Cc1ccc(C(=O)N(Cc2cccc(OCCc3scnc3C)c2)C[C@H]2CCCO2)s1 20271234 NXZJARZHBLWKMX-OAQYLSRUSA-N 456.633 5.264 0 50 JKAA COC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C 20344902 DQVGELVLXBAVRZ-UHFFFAOYSA-N 466.991 5.306 0 50 JKAA CCn1cc(Cn2cc(NC(=O)c3cc4c(C(F)(F)F)nn(-c5ccccc5)c4s3)cn2)c(C)n1 20616919 NHZHGIRUYFLNGA-UHFFFAOYSA-N 499.522 5.128 0 50 JKAA CCc1onc(C)c1[C@@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 21719608 ODHBIVQNSGYORU-SFHVURJKSA-N 469.467 5.251 0 50 JKAA O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 22780705 UIQLJCSRNASJHE-DEOSSOPVSA-N 494.422 5.033 0 50 JKAA 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)(C)[C@@H]3CC[C@]12C 28112257 PYXFVCFISTUSOO-KAAKTMSKSA-N 460.743 6.501 0 50 JKAA biogenic,in-vitro O=C(CSC(=S)N1CCCCC1)N1N=C(c2ccc3c(c2)CCCC3)C[C@H]1c1ccccc1 39959678 DEHASKOLNKMMTP-VWLOTQADSA-N 477.699 5.747 0 50 JKAA O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4cc(C(F)(F)F)ccc4[nH]3)ccnc2N1 68764621 NGFFVZQXSRKHBM-FKBYEOEOSA-N 478.430 5.296 0 50 JKAA in-vitro O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@@H]2CCCC[C@H]2N2CCCCC2)c1=O 139364389 XUZPZFXQOUOXFH-IAGOWNOFSA-N 489.460 5.273 0 50 JKAA CC(C)Oc1ccc([C@H](CC(=O)NCC[C@@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(C)C)cc1 252441477 XZKPBLMFKDUVKB-PIZZNKLWSA-N 479.705 7.099 0 50 JKAA biogenic O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)NCC[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 252532948 FMSILIQKQXXHGV-ZJSXRUAMSA-N 493.966 5.298 0 50 JKAA CC(=O)O[C@@H]1CCC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3CC[C@@]12OC(C)=O 257348037 AVMYLYDWLFJTGS-XBTQPDPQSA-N 488.753 7.725 0 50 JKAA O=[S@](O)(=Nc1nc2ccccc2nc1-[n+]1ccc2ccccc2c1)c1ccc(Br)cc1 334157731 IZIQCOKDTGJMSP-UHFFFAOYSA-O 492.378 5.454 0 50 JKAA CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)O 1857779772 JESHOPNUKKJKDQ-UUOWRZLLSA-N 494.588 5.016 0 50 JKAA O=C(Nc1nnc(-c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)s1)c1ccccc1 1857800828 VAMIUIBGODGWKZ-UHFFFAOYSA-N 469.975 5.085 0 50 JKAA OC1CCN(c2ccc(-c3nc(Cc4ccccc4Cl)n(C[C@H]4CCCC4(F)F)n3)cc2)CC1 1875349367 UXTLWQWCBTZANS-HXUWFJFHSA-N 486.994 5.586 0 50 JKAA O=C(c1ccnc2c(C(F)(F)F)cccc12)N1CCN(Cc2ccc(Br)s2)CC1 1875362393 CMRPIJGJRAWVCA-UHFFFAOYSA-N 484.341 5.036 0 50 JKAA Cc1cc(/C=C/c2nc(-c3ccc(-c4cccc(CO)c4)cc3F)no2)ccc1C(F)(F)F 2325879500 XKUMQVAAPJLPFE-UXBLZVDNSA-N 454.423 6.533 0 50 JKAA O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(F)cc2)N1c1cccc(Br)c1 1079181 VJEQRSWRIXUOBI-HXUWFJFHSA-N 450.263 5.444 0 50 JKAA Clc1cccc(Cl)c1CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 1824586 FWGOTUQGZVXNJY-UHFFFAOYSA-N 492.229 6.691 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccc(C)cc23)cc1 2079346 YLHWLZAPZAJQFZ-SFHVURJKSA-N 488.381 6.709 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)Nc3ccc(Br)cc3F)c3ccccc3n2)c1 2089679 RWONQJHDRPCSQV-UHFFFAOYSA-N 493.376 7.091 0 50 JKAA COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2N=CNC2=N3)cc1 2542255 QBFLERNJGAIGSN-DNQXCXABSA-N 488.906 5.070 0 50 JKAA CCc1ccc(OCc2ccc(-c3nc4c5c(C)c(C(=O)OC)sc5ncn4n3)cc2)cc1 2798656 NMUUVMOZPYPUQR-UHFFFAOYSA-N 458.543 5.242 0 50 JKAA O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 2868696 BNVQDQBSNQQJRH-UHFFFAOYSA-N 492.984 5.966 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12 2889090 UNTGYWVISLXVCV-UHFFFAOYSA-N 488.594 5.437 0 50 JKAA O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NC1CCCCC1 2968003 USEVRQNOTWRXFA-NRFANRHFSA-N 481.021 5.071 0 50 JKAA O=C(Nc1ccccc1)N[C@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3121473 WXSRKSDBGVFGDZ-ZDUSSCGKSA-N 461.991 6.577 0 50 JKAA COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1 3948085 XXJWYDDUDKYVKI-UHFFFAOYSA-N 450.514 5.224 0 50 JKAA investigational COc1ccc(CN(CCc2ccccc2)Cc2ccc(OC)c3ccccc23)c2ccccc12 8440069 BBUZOESHJVOFHK-UHFFFAOYSA-N 461.605 7.255 0 50 JKAA CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3cccc(OC)c3OC)cc12 8589792 LBOHQPHNXZCUIJ-UHFFFAOYSA-N 459.498 5.352 0 50 JKAA Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)c1ccc(F)c(Cl)c1 12052836 MCBUIRGZGJULLS-UHFFFAOYSA-N 492.938 5.339 0 50 JKAA Cc1ccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cc1C 12191392 FMMNVZOJMMQHIL-VWLOTQADSA-N 460.643 5.601 0 50 JKAA COc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1 12246484 CVYQDKAGPSKVPS-UHFFFAOYSA-N 493.611 5.113 0 50 JKAA COc1cccc(CN2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)c1OC 12285393 HPTZLISEHNJSLI-UHFFFAOYSA-N 472.629 5.187 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cccc(C)c3)cnc2n1CCc1c[nH]c2ccccc12 14741031 QUDZWVSRKSYREN-UHFFFAOYSA-N 495.583 5.426 0 50 JKAA O=P(Oc1ccccc1)(Oc1ccccc1)[C@H](c1ccc(Cl)cc1)n1nnc2ccccc21 15778685 HFQVFXTWRAOGOD-RUZDIDTESA-N 475.872 6.983 0 50 JKAA COc1ccc([C@H](c2nccc3cc(OC)c(OC)cc23)[C@@H](O)C(Cl)(Cl)Cl)cc1OC 16227230 YTQUEGANAUQFCR-TZIWHRDSSA-N 486.779 5.132 0 50 JKAA COC(=O)c1sc2nc(CN(C)CCc3ccccc3)ccc2c1NC(=O)c1ccccc1F 19745547 ILPSPPSFYRPIME-UHFFFAOYSA-N 477.561 5.149 0 50 JKAA Cc1ccc(-n2nnnc2C2(NCCc3c(C)[nH]c4c(Cl)c(Cl)ccc34)CCCCC2)cc1 19848420 ZRBBXWPAAHHAGG-UHFFFAOYSA-N 483.447 6.059 0 50 JKAA CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 20168168 CUYHJPPIIDJYEG-ZWKOTPCHSA-N 455.576 5.495 0 50 JKAA COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc(S(C)(=O)=O)cc4C)n3C)ccc2c1 28823774 ZDSNJSQTPLXCSG-UHFFFAOYSA-N 483.593 5.690 0 50 JKAA in-vitro Brc1ccc(N(c2ccc(Br)cc2)c2ccc(-c3ccccc3)cc2)cc1 44069308 BKJULDLPGWGCHY-UHFFFAOYSA-N 479.215 8.348 0 50 JKAA in-vitro BrC1(Br)[C@@H]2CC34C[C@@H]5[C@@H](CC3(C[C@H]21)C4)C5(Br)Br 101048540 ITMYIVSHJWDBNE-QHPVNHIDSA-N 489.871 5.415 0 50 JKAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@H]21 238997300 ADOZJXDBDKWGTP-KAZGAHJFSA-N 479.532 5.095 0 50 JKAA O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1CCc2sccc2[C@H]1c1cccs1 247742151 OSVSVJYTMBBQJY-HXOBKFHXSA-N 458.674 5.026 0 50 JKAA CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)ccc12 252694603 NHLIECAJDXAXPA-IYARVYRRSA-N 457.567 5.290 0 50 JKAA biogenic CC[C@@]12C=C(C(=O)Nc3cc(OC)cc(OC)c3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42 263618320 SIFHNOGQRUDNGD-IAPPQJPRSA-N 457.574 5.241 0 50 JKAA CCOC(=O)Nc1sc(NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)nc1-c1ccc(C)cc1 1775975822 LRBUQBUBGASVPX-DZGCQCFKSA-N 468.406 6.217 0 50 JKAA Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)cc1 1775975894 LZVRHRAVCSZSTR-VSGBNLITSA-N 479.624 7.015 0 50 JKAA COc1cccc(N(C[C@H](O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)c1 623733 ZEAXFQNAOXGEGY-JOCHJYFZSA-N 486.593 5.060 0 50 JKAA NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)cc1 657189 MZTZEDFVWGLBSV-UHFFFAOYSA-N 472.353 5.108 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3Cl)o1)N(C(C)=O)c1ccccc1-2 683371 WRBIHZNCIKWYRR-JOCHJYFZSA-N 464.934 5.618 0 50 JKAA COc1cc(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)c(OC)cc1Cl 709173 MKOUZVJQYWVRHE-DYVFJYSZSA-N 470.835 5.059 0 50 JKAA CCc1ccc2c(c1)CCCN2C(=O)c1ccc(C(=O)N2CCCc3cc(CC)ccc32)s1 1065452 AYYGKWHDAAYERJ-UHFFFAOYSA-N 458.627 6.059 0 50 JKAA Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccc5ccccc45)cc3C2=O)c1 1120068 LYHWQADHKHCMIU-UHFFFAOYSA-N 463.489 5.297 0 50 JKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O 1139607 SHFVSBZOKCYGDN-IBGZPJMESA-N 454.617 5.081 0 50 JKAA Cc1cc(C)c(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 1148496 GLKUHINQJONIMQ-FQEVSTJZSA-N 452.576 5.197 0 50 JKAA COc1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c1 1167537 FSGSHNCPEAMAAN-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA O=C(Nc1ccc(Br)cn1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 1213054 GQGCDGHHONBVAS-MFKMUULPSA-N 472.290 5.015 0 50 JKAA COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc2ccccc2cc1OC 1228912 HPGMPIGXWHOLJF-UHFFFAOYSA-N 495.362 6.668 0 50 JKAA O=C(Nc1ccc(-c2nc3ccc(NC(=O)C4CCCCC4)cc3s2)cc1)C1CCCCC1 2181645 JXIWLUJTABNYDK-UHFFFAOYSA-N 461.631 7.001 0 50 JKAA O=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccco4)cc3)CCCCC2)cc1)c1ccco1 2289085 MYFZCVCNJCAECG-UHFFFAOYSA-N 456.494 6.561 0 50 JKAA COC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c(C(N)=O)c1C 2737703 HUCMXRPHZGGEPE-UHFFFAOYSA-N 485.974 5.124 0 50 JKAA CCc1sc(N(C(=O)Cc2ccccc2)c2ccc(OC)c(OC)c2)nc1-c1ccc(C)cc1 2838903 SENAJWVWUBPFRC-UHFFFAOYSA-N 472.610 6.606 0 50 JKAA Cc1ccc(C)c(N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 3122771 XBGLADBOZFBBAL-MRXNPFEDSA-N 450.591 5.604 0 50 JKAA C[C@@H]1CCO[P@@](=O)([C@H](Nc2ccc(Br)cc2)c2ccc(Br)cc2)O1 3877398 BOVVATZIAPROOQ-QFPYQJIVSA-N 475.117 6.341 0 50 JKAA CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(C(C)C)cc2)cc1 8606340 JMRPUDYJFCIUCJ-HHHXNRCGSA-N 465.553 6.127 0 50 JKAA COc1ccccc1CCc1nc2ccccc2n1C1CCN(C(=O)c2csc(C)n2)CC1 12078275 SSYLBADSSMRNPQ-UHFFFAOYSA-N 460.603 5.072 0 50 JKAA Cc1cc(=O)c(C(=O)NC2CCCCCCC2)c(CCc2ccccc2)n1Cc1ccncc1 12243189 RDKUMHWQPUMWLA-UHFFFAOYSA-N 457.618 5.228 0 50 JKAA O=C(c1ccc(-c2cccc(F)c2)cc1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 12572238 KXSBCJWLYVSHCP-DEOSSOPVSA-N 496.582 6.146 0 50 JKAA Clc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)c(Cl)c1 13303788 DSZOOGFMXFRZJT-IFMALSPDSA-N 474.185 6.998 0 50 JKAA CSc1cccc(NC(=O)c2cc(NCc3ccsc3)cc(S(=O)(=O)N3CCCC3)c2)c1 14542409 CKCOJBYTTQSRFW-UHFFFAOYSA-N 487.672 5.119 0 50 JKAA CCC(CC)C(=O)N1CCC(Oc2ccc(CN(C)Cc3cc4ccccc4s3)cc2)CC1 14995403 SXTDUKFRJBRSTN-UHFFFAOYSA-N 464.675 6.339 0 50 JKAA Cc1ccc(C(=O)Nc2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)cc1 17988040 IKGLDZMJTMKZCB-FZDFQQAASA-N 484.555 5.644 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2cnc(-c3cccc(C)c3)cc12 19878938 SMGMCSUBNYZTBS-UHFFFAOYSA-N 460.533 6.384 0 50 JKAA COc1ccc(CCN(Cc2nc(-c3ccccc3)no2)Cc2nc(-c3ccccc3)no2)cc1OC 20036884 XTGFHXHVONNZGP-UHFFFAOYSA-N 497.555 5.049 0 50 JKAA CC[C@H](C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 20573248 LVLUWUBPBYZDEV-SFHVURJKSA-N 465.644 5.760 0 50 JKAA CCOc1cc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc(OCC)c1OCC 22079057 BXUNZWNEQUTPLI-UHFFFAOYSA-N 460.530 6.252 0 50 JKAA Brc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 25559680 FABVMXIOAKGBLA-PXNSSMCTSA-N 474.152 6.047 0 50 JKAA CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Oc1cc(C)c2ccccc2n1)c1ccnc2ccc(OC)cc12 39945965 XNLQXNDAUCSSKU-XICPQWESSA-N 467.613 6.341 0 50 JKAA biogenic COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2cccnc2)cc1COc1c(C)cccc1C 68248471 ODFGSMOTQLYMHU-GDLZYMKVSA-N 479.580 6.053 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1cccs1)O2 100727371 QVOSOVBNUAPCNF-URXFXBBRSA-N 451.378 7.450 0 50 JKAA CC(=O)CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118915796 OUVBVUVUDJWLQL-ODQNYGKBSA-N 472.754 7.999 0 50 JKAA Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1C 216288718 FGCHGSXDUVWBTR-DJUAPZDMSA-N 473.998 5.255 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]13 239433103 XFIWQQAILDPLJC-ZMGWACISSA-N 475.629 5.702 0 50 JKAA biogenic CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 239672474 BTEXYCIFIMRTSL-FGONZDRHSA-N 455.433 5.268 0 50 JKAA CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]6(C)CCC(=O)OC(C)(C)[C@@H]6CC[C@@]54C)[C@H]2[C@H]1OC3 248340577 VAPKIVYIZQDLCT-JLFCHQBESA-N 456.711 7.172 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(OC)ccc2OC)cc1 248378808 KQXHUNCRHXKQPF-OZXSUGGESA-N 464.949 5.998 0 50 JKAA CC(=O)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3CC[C@@H]2C1 253609343 OUVBVUVUDJWLQL-SWALUZMXSA-N 472.754 7.999 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2[C@H](O)C[C@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257349430 OBXPVMLPOFBPBY-IYKQFFDPSA-N 456.711 6.952 0 50 JKAA Cc1nc2ccc3nc(NC(=O)N4CCc5cc(Cl)c(Cl)cc5[C@H]4C)sc3c2s1 1875327735 IQODQUFNQWCFEX-SECBINFHSA-N 463.415 6.672 0 50 JKAA CC1(C)CN(c2ccnc(C(F)(F)F)n2)CC[C@@H]1NC(=O)C[C@@H]1CCC[C@H]2CCCC[C@H]12 1875337788 FUBJZSZHDONIRD-XWSJACJDSA-N 452.565 5.213 0 50 JKAA CC1(C)C[C@H](n2c(SCC(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)CCO1 822736 WAQRZKRMSBABLK-QGZVFWFLSA-N 487.419 5.264 0 50 JKAA COc1ccc(OC)c(NC(=O)COc2ccc(C(=O)Nc3c(C(C)C)cccc3C(C)C)cc2)c1 936545 QCXAYGSUZJFSGZ-UHFFFAOYSA-N 490.600 6.220 0 50 JKAA COc1ccc(Oc2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)cc2)cc1 992673 OFPBPZFFSNHLTH-QYVZARNFSA-N 473.528 5.884 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)c(C)c1 1073217 GCUNWFKIBCUTQK-UHFFFAOYSA-N 482.911 6.029 0 50 JKAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 1157876 AOMPIYSODNRNQC-QQNJPBSNSA-N 458.355 5.410 0 50 JKAA COc1ccc(CCNC(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)cc1OC 1165468 HJRRZDHKVKLNCL-UHFFFAOYSA-N 490.006 5.073 0 50 JKAA COc1ccc(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccccc3C(F)(F)F)cc2)cc1Cl 1791745 UUXNLQAJMRJTGN-CQSZACIVSA-N 492.881 6.026 0 50 JKAA Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)c2cccc(Cl)c2Cl)c1C(=O)OC(C)C 2749509 PTSKXLMAEWKIPT-UHFFFAOYSA-N 491.396 6.433 0 50 JKAA CCOc1ccc(-n2c(-c3ccc(Br)cc3)nc3c(cnn3-c3ccccc3)c2=O)cc1 2969496 AGQPWOSMZZJEJK-UHFFFAOYSA-N 487.357 5.400 0 50 JKAA CC(C)CNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccccc1 3263517 IUBVAQPQSBGHBT-ONUIUJJFSA-N 499.014 5.736 0 50 JKAA O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)Nc1ccccc1F 7003680 CPRAYFHHYLVQNR-VXLYETTFSA-N 491.327 6.068 0 50 JKAA O=C(Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccccc12)c1cc(=O)c2ccccc2o1 8612304 VLLUTFHSWLJWAY-UHFFFAOYSA-N 492.409 6.063 0 50 JKAA O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc(-c2ccccc2)cc1)C(Cl)(Cl)Cl 15856873 UJVULANUJZFQGA-OAQYLSRUSA-N 492.859 5.695 0 50 JKAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1 16116116 DOFINHFTYOCABE-DEDYPNTBSA-N 474.321 5.106 0 50 JKAA CCOc1cc([C@H]2CC(=O)Nc3ccc4ccccc4c32)c(Br)cc1OCC(=O)OC 16448360 PUABNHXSZNGTEE-QGZVFWFLSA-N 484.346 5.027 0 50 JKAA COc1cc(C)c(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1C 16672176 HFMQEVDBPBDJFI-HHHXNRCGSA-N 451.994 6.130 0 50 JKAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@@H]3c3ccc(F)cc3)c2n1 21150855 SHZFGIAFULIGGO-HXUWFJFHSA-N 466.463 5.459 0 50 JKAA CCCCCC[C@@H](CCCC)Cn1nc2c(Br)c(F)c(F)c(Br)c2n1 114463800 YUIYJUAMLBSXOQ-GFCCVEGCSA-N 481.223 7.011 0 50 JKAA CC(=O)OC1=C2[C@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@H](C)OC(C)=O)[C@@]2(C)C1 257350628 YUZHMMQYLURHEY-YYSXGOLISA-N 460.611 5.340 0 50 JKAA CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(O)CC(C)(C)CC2=N1 1772491353 QMABSTFJIHYQSY-AREMUKBSSA-N 459.586 6.662 0 50 JKAA CC(=O)c1sc2nc(C)c3c(c2c1-n1cccc1)C[C@](C)(O)[C@H](C(C)=O)[C@@H]3c1ccc(Cl)cc1 1857795516 UYKMSKHMENRAHL-CIXCFARBSA-N 493.028 5.896 0 50 JKAA CSc1ccc(Cl)c(C[C@H](N)C(=O)Nc2cccc(-c3nc4ccccc4n3C)c2)c1 1875352596 MNXFGDCTKKJPGB-FQEVSTJZSA-N 450.995 5.124 0 50 JKAA O=C(NCc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1nc2cc(F)c(Br)cc2[nH]1 1875353169 LSDKZIOBFCXMRA-UHFFFAOYSA-N 483.272 5.342 0 50 JKAA Cc1cccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 1057767 AALOAZKELDOQTO-UHFFFAOYSA-N 471.022 5.914 0 50 JKAA Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl 1230501 ZTJMDJYDOHRFIG-UHFFFAOYSA-N 479.783 5.464 0 50 JKAA O=C(NC(=O)c1ccc(F)cc1)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1 1427949 WISQZWASPUGGPM-UHFFFAOYSA-N 468.410 5.659 0 50 JKAA CCOCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 1770194 CPBTUUDURZVKDD-MRXNPFEDSA-N 494.462 5.568 0 50 JKAA COC(=O)CN1C(c2ccccc2Cl)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1 2056002 OEQVMAYCBHJTJH-QFIPXVFZSA-N 469.766 5.759 0 50 JKAA CCOC(=O)c1nc(Cl)c(Cl)c(Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1Cl 2191498 VEAKGYYIOGQIQD-UHFFFAOYSA-N 490.880 7.670 0 50 JKAA O=C(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1cc(-c2ccc(Cl)cc2Cl)on1 2799982 YWJCDCIKZZJOEG-UHFFFAOYSA-N 483.142 5.847 0 50 JKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2CC)cc1 2841054 YVLDPOGFVUNNLJ-GOSISDBHSA-N 452.624 5.855 0 50 JKAA C[C@H](NC(=O)c1cc(-c2ccccc2Cl)nc2ccc(Br)cc12)[C@@H]1CCCO1 2867789 UXKIPKDPLCDKFS-ZSEKCTLFSA-N 459.771 5.615 0 50 JKAA COc1ccc(OC)c(-c2nc3c(c(C)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)c1 2878860 ZDFOQBZPHPBGRK-UHFFFAOYSA-N 455.514 5.584 0 50 JKAA CCOc1ccccc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1CC 2881182 QXMMJKDRXUAJAK-UHFFFAOYSA-N 484.931 5.767 0 50 JKAA Cc1ccccc1NC(=S)N[C@@H](NC(=O)c1cccc2ccccc12)C(Cl)(Cl)Cl 3148834 WXECEWVNHFITGZ-LJQANCHMSA-N 466.821 5.561 0 50 JKAA O=C(NCCc1ccccc1)c1ccc(Cn2c(SCc3cccc(F)c3)nc3cccnc32)cc1 8596925 QQKXFGZPRRHFQS-UHFFFAOYSA-N 496.611 5.884 0 50 JKAA CC(C)c1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccccc2)cc1 8608607 WPXBBXSBMHYACA-UHFFFAOYSA-N 476.623 6.261 0 50 JKAA CN1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(C(=O)c2ccccn2)C3)C1 12150139 ZNTOCGWHQGSSLO-FQEVSTJZSA-N 492.019 5.157 0 50 JKAA O=C(c1ccc(N2CCCCC2)cc1)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1 12152861 PHAJPVGDFAHGME-RDGATRHJSA-N 499.577 5.349 0 50 JKAA CCCCc1nc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c[nH]1 12307160 FQSVBVXENZRAOV-UHFFFAOYSA-N 450.558 5.534 0 50 JKAA CCC(CC)CNc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14753915 LLLOCTKYHNVBJX-QHCPKHFHSA-N 492.620 5.031 0 50 JKAA COc1cccc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@@H]2CCCO2)c1OC 14978988 YQLSQKRGOJBMOP-QHCPKHFHSA-N 481.614 5.208 0 50 JKAA CCOc1cc(Br)cc(/C=C/c2ccc3cccc(OC(=O)CC)c3n2)c1OC(=O)CC 15016405 ZMZYQKYIISLVBO-ACCUITESSA-N 498.373 6.197 0 50 JKAA CC[C@@](C)(Nc1ccc(C)cc1)c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 15636790 LIJIUTCRNKZDLS-VFOMSHBKSA-N 472.464 7.326 0 50 JKAA O=c1/c(=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)sc2nc3cc(Br)cnc3n12 16193552 GIBYLKGNOHXSMJ-APSNUPSMSA-N 493.169 5.181 0 50 JKAA COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O 20220604 GPKYAPZZLVGIPQ-OKZNBEIPSA-N 463.555 5.430 0 50 JKAA COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)c1 25784098 FQXZFXWNCSZHQP-PKTZIBPZSA-N 478.961 5.223 0 50 JKAA CC(C)(C)OC(=O)CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 40186603 ULPCAXORIFXUMN-QHCPKHFHSA-N 467.562 5.271 0 50 JKAA in-vitro CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3ccccn3)C[C@H]12 248045742 VHKHRXDZAJCZSX-OZXSUGGESA-N 492.410 5.049 0 50 JKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]12C 257347083 RRZITORCNOSKDV-SKYACSIUSA-N 490.681 5.708 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)/C(=C\c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C 257350052 UIVIBLUYNMJHEU-RIRRGIIJSA-N 476.789 9.162 0 50 JKAA CCC(=O)Nc1cc(C(=O)N2CCCC[C@H]2c2ccccn2)c2c(c1)nc(Cc1ccccc1)n2C 299779243 SXOOTRQMPUNANG-VWLOTQADSA-N 481.600 5.275 0 50 JKAA O=C(Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2)cc1)C1CCCCC1 952994305 YXJHDQIOBSEYKV-ZEQRLZLVSA-N 464.562 5.827 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]6(CC[C@@H](C)CN6C(C)=O)[C@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 1857524448 CUIHFVBXGFUGAP-LGBWRRDLSA-N 497.720 6.117 0 50 JKAA C[C@@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Nc1ccc(Br)cc1 1875306161 VXDRTIOXMVTZIT-IBGZPJMESA-N 457.290 5.977 0 50 JKAA CCCCc1ccc(Nc2nnc(SCc3ccnc(-c4ccc(F)cc4)n3)s2)cc1 1875352286 ABAHKEDBCSDSRL-UHFFFAOYSA-N 451.596 6.513 0 50 JKAA CCOC(=O)c1sc(SCc2ccccc2)c2c1C[C@@H](c1ccc(OC)cc1)C[C@@H]2O 2080318055 YKWUJKXPAKQDNW-NQIIRXRSSA-N 454.613 5.989 0 50 JKAA C/C=C/C[C@@H](CC)C(=O)N[C@H](CNC(=O)CSc1nc2ccccc2s1)c1ccc(F)cc1 2325877060 IBTKXBCDTDWYMS-CAEUTJBRSA-N 485.650 5.494 0 50 JKAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=S)N1c1cccc2ccccc12 625208 JULXWANBQGKZAM-XNMGPUDCSA-N 494.019 6.622 0 50 JKAA O=C(CS[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)Nc1ccc2ccccc2c1 855261 KMEMUUIGLFCCEJ-IBGZPJMESA-N 459.354 5.150 0 50 JKAA CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Cl)c2)nc1C 1115262 WUIMVUFUTZHNSI-SFHVURJKSA-N 450.903 5.164 0 50 JKAA CC(C)OC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@]3(C)C2=O)cc1 1116407 JHJGINJKJGZBDS-ANRYPYDQSA-N 451.522 5.039 0 50 JKAA CCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2O[C@H]1c1cc2c(cc1Cl)OCO2 1132167 CZWREPWQHOWCGZ-QFIPXVFZSA-N 484.965 5.257 0 50 JKAA CC[C@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1nc2ccccc2s1 1135662 JQPASIMZUOOIQZ-KRWDZBQOSA-N 462.604 5.680 0 50 JKAA Cc1cc(C)c(OCC(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)c(Br)c1 1152273 BULVZCVELOBYJV-UHFFFAOYSA-N 466.335 5.595 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(C)cc2)cc1 1204502 LHFQKUGEGLNFTB-UHFFFAOYSA-N 454.617 5.168 0 50 JKAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)s2)cc1 1474817 XGDWLQNQOFUUEZ-UHFFFAOYSA-N 452.026 5.532 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCC2 2091795 PGNFPYSPUILFQQ-UHFFFAOYSA-N 470.418 6.297 0 50 JKAA CC1=CC(C)(C)N(C(=O)Nc2ccc(Cl)cc2)c2ccc(OC(=O)Nc3ccc(Cl)cc3)cc21 2270236 KPMVCKSKCVRVCA-UHFFFAOYSA-N 496.394 7.838 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)sc(C(=O)Nc2ccccc2)c1C 2678487 NCSBNXBVEDFAHP-PBHICJAKSA-N 495.428 6.015 0 50 JKAA CC[C@@H](NC(=O)c1cccc(COc2ccccc2Br)c1)c1ccc(C(C)C)cc1 2747816 WWIZJFAXKRYBNU-XMMPIXPASA-N 466.419 7.033 0 50 JKAA CCOC(=O)c1sc(C)c2c1N[C@@H](c1ccc(Br)cc1)N(Cc1ccccc1)C2=O 2817314 AWJDKEOCTBVTFP-OAQYLSRUSA-N 485.403 5.762 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(-c3nc4ccccc4s3)c2)cc1 2842066 BYMRPBRCFFAHQE-UHFFFAOYSA-N 463.584 5.503 0 50 JKAA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc(C)c(C)c1 2986912 HNKCSLLZKKCRLW-ULJHMMPZSA-N 457.526 5.504 0 50 JKAA Cc1ccccc1NC(=S)N[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3051542 SGONUUAHPSSOOL-HNNXBMFYSA-N 485.651 5.715 0 50 JKAA Cc1cccc(NC(=S)N[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c1 3051752 YTUNBAZCWIGSEV-HNNXBMFYSA-N 485.651 5.715 0 50 JKAA O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1cccc(COc2ccc(Cl)cc2)c1 8454863 LLVATVGFPCKFDE-UHFFFAOYSA-N 461.993 6.293 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccccc1Br 8916686 DSQCZIPATDEGLN-UHFFFAOYSA-N 487.766 5.433 0 50 JKAA O=C(NCc1cccnc1)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccccc1 9327483 MTPOGQWZTTVIJS-HAHDFKILSA-N 457.917 5.082 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)N1CCN(c2ccc(F)cc2)CC1 9846568 OPUIJWNDZNRZHZ-UHFFFAOYSA-N 479.625 5.030 0 50 JKAA Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)[C@@H](C)Oc3cccc(Cl)c3)c(C)o2)c1 11782742 VGVIAPUCONYICW-QGZVFWFLSA-N 493.947 5.541 0 50 JKAA CSc1ccc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)cc1 12099036 PANBYJIDXJKHLG-AREMUKBSSA-N 473.642 5.039 0 50 JKAA CCOc1ccc(-n2c(-c3ccc(C)cc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1 12411993 OCEBDCGQNRQDMH-UHFFFAOYSA-N 469.588 7.833 0 50 JKAA CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccccc3C)nc3c(Cl)cccc23)s1 20191779 UEJVKWGVDTZHFQ-UHFFFAOYSA-N 464.974 6.526 0 50 JKAA CO[C@@H]1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12 43758236 LPUOAEQZYUTGJX-XFZZKJBZSA-N 458.727 7.584 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 239309342 HJXLAWIYMSCVAB-BWKNWUBXSA-N 485.367 6.262 0 50 JKAA C[C@H](c1nnc(SCC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)n1-c1ccc(F)cc1)N1CCCCC1 241693964 QJGHVDPFCCPILJ-OCUUGYEYSA-N 499.700 5.376 0 50 JKAA CCOC(=O)O[C@@H]1C=C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 257350608 YSDCEXZYULIZJJ-YWSSNMHJSA-N 458.727 8.425 0 50 JKAA O=C(c1ccc(Br)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 1775976813 QHYNYJWJSHJARM-UXHICEINSA-N 494.772 6.822 0 50 JKAA Cc1ccc2c(Cl)c(C(=O)NC[C@@H](c3ccccc3Cl)c3c[nH]c4ccccc34)sc2c1 1857799210 RCSPFHAIERFKCO-IBGZPJMESA-N 479.432 7.560 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)[C@H](C)Oc2ccccc2OC)cc1Cl 1857799736 XJGWLKWOUFHFGA-SFHVURJKSA-N 491.975 5.294 0 50 JKAA CC1(C)C2CCC1(CC(=O)N1CCC[C@H]3CN(c4cc(C5CC5)nc(Cl)n4)CC[C@H]31)CC2 1875337103 TVWCADSUZUGKAS-GCURPNFYSA-N 457.062 5.431 0 50 JKAA CC12C[C@@H]3C[C@H](C1)CC(C(=O)N1CCC[C@@H](C4CN(c5nc6ccc(F)cc6o5)C4)C1)(C3)C2 1875337309 WNMGJPKBMZGGTH-ROLPOPGYSA-N 451.586 5.248 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)[C@@H]1CCC[C@@H](C)C1 2325862311 PMQQGHAHVCRUJB-QHAWAJNXSA-N 453.590 5.486 0 50 JKAA CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Cl)c2)nc1C 1115131 IFBLWLJPAVXTIH-GOSISDBHSA-N 480.929 5.138 0 50 JKAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2)cc1 1119474 KGABLWZJORUMHR-UHFFFAOYSA-N 473.392 5.143 0 50 JKAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccccc2Sc2ccccc2)cc1 1121326 XEEKJTLKCIKYHR-UHFFFAOYSA-N 488.634 6.224 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 1139411 MMWKSXQPCVHADR-UHFFFAOYSA-N 450.604 5.262 0 50 JKAA O=C(N[C@@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2054619 XAXAZAUSFOOHSU-CQSZACIVSA-N 491.427 6.294 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1Cl 2273986 NGCNXWJVZWPBCP-UHFFFAOYSA-N 486.380 6.245 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)c4c(-c5ccccc5Cl)noc4C)cc3)sc2c1 2315133 WZLBRXIOBPBGFL-UHFFFAOYSA-N 459.958 7.141 0 50 JKAA CC1(C)OC(=O)N(c2ccccc2)[C@]12C=Cc1cc(Br)cc(Br)c1O2 2920524 LFBCRWZUQOQCPN-IBGZPJMESA-N 465.141 5.749 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[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 3946009 PGOYMURMZNDHNS-MYPRUECHSA-N 472.710 6.206 0 50 JKAA biogenic,in-vitro COc1ccc(/C=C/C2=NN(c3ccc(Cl)cc3Cl)[C@@H](c3ccc(OC)cc3)C2)cc1 4011993 YIKXYQVOABGNDM-FVEAESEPSA-N 453.369 7.031 0 50 JKAA CCOC(=O)c1c(N[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)sc2c1CCCC2 6599773 HWWOFYBWJHBJEY-FQEVSTJZSA-N 489.852 5.650 0 50 JKAA COc1ccc(-c2nn(CN3CCC(c4ccccc4)CC3)c(=S)n2Cc2ccccc2)cc1 8893592 CONZTHYCZLBNRS-UHFFFAOYSA-N 470.642 5.975 0 50 JKAA CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(Cl)cc1Cl 11692381 JVQUPWMAFNENPA-UHFFFAOYSA-N 481.419 8.469 0 50 JKAA Cc1ccc(CCC(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@@H]3CCOC3)C2)cc1 12037078 SKVQHDHBZBDJEK-RUZDIDTESA-N 485.624 5.740 0 50 JKAA CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccncc4)nc4ccc(Cl)cc34)CC2)cc1 12380097 BLEBUOLANKTKHW-UHFFFAOYSA-N 470.960 5.115 0 50 JKAA CC1(C)C[C@H](C(=O)NCc2nnc(SCc3ccccc3Cl)n2Cc2ccccc2)CCO1 12456883 PVYUJMVFXUOPIE-LJQANCHMSA-N 485.053 5.094 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cc5ccccc5nc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1 229980385 ZQMYTSYIOLXNNG-RBZQAINGSA-N 469.928 5.248 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[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 245255907 MIJYXULNPSFWEK-QHCDZUHXSA-N 456.711 7.234 0 50 JKAA biogenic CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)/C=C/c1ccccc1 245313051 ZGJOQAKRAPIRTO-MEPFBPOGSA-N 455.579 6.165 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4c(Cl)cc(Cl)cc4[C@@H]3C2)cc1 248184114 GKNONCXJBYYMOR-URXFXBBRSA-N 487.770 6.408 0 50 JKAA CCC[B-]1(CCC)[N+](C(C)C)=C(C2CCCCC2)NC(NC2CCCCC2)=[N+]1C1CCCCC1 329888820 ISXMEUVTZYCUEF-UHFFFAOYSA-N 471.607 6.875 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3coc4ccccc4c3=O)C2=C1O 888089817 JYHMPHNWNFFMMR-XMMPIXPASA-N 467.525 5.253 0 50 JKAA CCc1ncnc(N2CC[C@@]3(CCCCN(C(=O)CC4CCC5(CCCC5)CC4)C3)C2)c1F 1875337950 KILYMXCIBKXWSF-HHHXNRCGSA-N 456.650 5.528 0 50 JKAA Cc1ccc(N=c2nc(-c3ccc(Br)cc3)[nH]c(N)c2NC(=O)c2ccc(C)cc2)cc1 2050025053 QLJRZHFZALZGPT-UHFFFAOYSA-N 488.389 5.523 0 50 JKAA CCC[C@@H](NC(=O)Nc1cn(CC)cc(Br)c1=O)c1cccc(C(F)(F)F)c1 2325862298 PGOCNVIDPXYXOF-OAHLLOKOSA-N 460.294 5.312 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(OC)c(OC)c3)cc12 633116 RMMOKJPWQIBADE-UHFFFAOYSA-N 464.905 5.080 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3N2)cc1OC 675104 ZXCRGLPDWDOFIU-LPHOPBHVSA-N 482.409 5.091 0 50 JKAA COc1ccc(NC(=O)CCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1 1100405 CYUKVMRKJWKNJH-UHFFFAOYSA-N 477.611 5.065 0 50 JKAA COc1cc(NC(=S)NC(=O)c2cccc3ccccc23)ccc1NC(=O)c1ccccc1Cl 1148951 KNZHOSXRHNUNEA-UHFFFAOYSA-N 489.984 5.881 0 50 JKAA CCOC(=O)c1c(C)oc2cc(Br)c(O[C@@H](C(=O)OCC)c3ccccc3)cc12 1155989 DVDGEAVPECVRKE-HXUWFJFHSA-N 461.308 5.364 0 50 JKAA biogenic CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 1163771 OIDDMMOLUNGOER-FYJGNVAPSA-N 492.915 5.113 0 50 JKAA COc1ccc(CCCC(=O)Nc2ccc(I)cc2C(C)C)cc1C 1177767 ZBVRFUPDXHYLRE-UHFFFAOYSA-N 451.348 5.693 0 50 JKAA Cc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 1190142 NDBOVYCZCCBUOD-UHFFFAOYSA-N 491.012 6.296 0 50 JKAA Clc1ccc(NC(Nc2ccc(Cl)c(Cl)c2)C(Cl)(Cl)Cl)cc1Cl 1667510 SRLLHBBTZZPDBN-UHFFFAOYSA-N 453.411 7.521 0 50 JKAA Cc1ccc(-c2nnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c3ccccc23)cc1 1895103 KIPIVLIPZMFAPI-UHFFFAOYSA-N 470.620 6.517 0 50 JKAA Cc1ccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2271972 LWDNCFFFJDKYAE-UHFFFAOYSA-N 462.640 5.942 0 50 JKAA O=c1c2c(n3c(SCc4ccccc4)nnc3n1-c1ccccc1)-c1ccccc1CC21CCCC1 2292545 VTSCIXVMTMFNOZ-UHFFFAOYSA-N 490.632 6.207 0 50 JKAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sc(C)c(-c3ccc(C(C)C)cc3)c2C(N)=O)C1 2783062 IQXMTAGKSKCIEY-RBUKOAKNSA-N 454.592 5.332 0 50 JKAA Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)c2csc3c2CC[C@@H](C)C3)c1C(=O)OC(C)C 2795072 XXTAWEFVAFDNJH-OAHLLOKOSA-N 496.654 6.313 0 50 JKAA O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3)c(C(=O)O)c2)cc1C(=O)O)c1ccccc1 2929244 NFPOMEJEFHTCQD-UHFFFAOYSA-N 494.503 5.178 0 50 JKAA Cc1cc2nc(-c3cccc(NC(=O)c4ccccc4I)c3)oc2cc1C 2934930 PIBJEHWEPUJJRL-UHFFFAOYSA-N 468.294 5.969 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3cc(Cl)ccc3n2)s1 6284290 JGHAXAIVLORKCR-UHFFFAOYSA-N 480.008 6.281 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 6924970 BFJOCYFSSYKAAR-SQJMNOBHSA-N 450.922 5.608 0 50 JKAA Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(C(C)C)cc1 8596761 OWFZJVMOWFLXOC-UHFFFAOYSA-N 494.539 5.003 0 50 JKAA CCOc1ccccc1NC(=O)CN1C(=O)C[C@@H](c2ccc(OC)c(OC)c2)Sc2ccccc21 8604555 JNVUPRITSOKUQN-VWLOTQADSA-N 492.597 5.311 0 50 JKAA N=C1S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1c1ccc(OC(F)(F)F)cc1 8856964 OANOOHBHIQYVIB-QQEYPCJJSA-N 487.253 5.132 0 50 JKAA biogenic,in-vitro Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1 11525628 ZCJYUTQZBAIHBS-DEOSSOPVSA-N 455.410 7.299 0 50 JKAA biogenic,in-man COc1cc(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)ccc1F 12281737 HFYUUIOFNJGFPD-XMMPIXPASA-N 484.999 5.676 0 50 JKAA O=C(c1ccc(F)cc1)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN12 13616685 VHDZUHKSFCQLCA-UTKZUKDTSA-N 457.324 5.402 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)CCC3CCCCC3)CC2)N(C)C(=O)c2cccnc2)c1 14878782 GRPQXKJEXIBDFS-NDEPHWFRSA-N 491.676 5.373 0 50 JKAA CCC(=O)Oc1ccc(/C=C/c2ccc3cccc(OC(=O)CC)c3n2)cc1Br 15016627 LAWQIRDOCKXDTE-DHZHZOJOSA-N 454.320 5.799 0 50 JKAA CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc([C@@H](C)CC)cc3)cc2Cl)CC1 16345654 XVDNHVSUOCHJRZ-IBGZPJMESA-N 472.029 5.320 0 50 JKAA COc1ccc(C2=C(/C=C3\SC(=S)N=C3O)[C@@H](c3ccccc3)c3ccccc3O2)cc1OC 17122848 SQRVYQAWBZXHPY-HKPSVDRMSA-N 487.602 6.512 0 50 JKAA Cc1ncsc1/C=C1\CCC[C@H]2C1=NN(C(=O)c1scnc1C)[C@@H]2c1scnc1C 20602239 PNIUCFHDIMNVIK-QVCXZPMNSA-N 455.634 5.418 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(CC)cc3)nc21 20604155 KRQUHFSPGOYDPD-UHFFFAOYSA-N 471.504 6.090 0 50 JKAA CC(C)(C)[C@@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1C1(N2CCOCC2)CCCC1 32620503 NHCBBODPQKFOEH-YHAGJJCESA-N 464.441 5.382 0 50 JKAA N[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 33990376 WNYJWNCRIROFLD-PMACEKPBSA-N 488.453 5.444 0 50 JKAA CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@H](NC(=O)OCc2ccccc2)C[C@@H]1C1CC1 44123632 BENBMCCEWNTTML-IFMALSPDSA-N 476.495 6.207 0 50 JKAA Cc1cccc(NC(=O)C(=O)[C@@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1C 100721377 PISVECFSJKJLAU-NAKRPHOHSA-N 477.516 5.375 0 50 JKAA Cn1cc([C@@H]2c3ccccc3C=CN2[S@@](=O)Oc2ccc(Br)cc2)c2ccccc21 195784152 DDGIVERJFYMYEJ-NGQVCNFZSA-N 479.399 5.974 0 50 JKAA Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H](c4nc5ccccc5n4C)C(C)C)c(C)c3cc12 252537181 KOHYGFFXQPINOO-XMMPIXPASA-N 471.557 5.407 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1(C)C 253597591 KIHVUPUMCAPAPA-DKKFKYHISA-N 454.739 8.516 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 257347505 JTBDYRSHSZVOOZ-ZIJDPCNSSA-N 470.782 8.940 0 50 JKAA CN(c1ccccc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)NCc1ccccc1F 263618376 SQTXHRVBVLUGLI-UHFFFAOYSA-N 480.586 5.309 0 50 JKAA CC(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCOCC2)cc1 1775976599 SCXMHCZFTDSVLC-HHHXNRCGSA-N 469.585 5.422 0 50 JKAA CCOC(=O)c1sc([S@@](=O)Cc2ccccc2)c2c1C[C@H](c1ccc(OC)cc1)CC2=O 2080317984 QNCASOJPIKWSHP-UPTQXZAWSA-N 468.596 5.154 0 50 JKAA C[C@H](NC(=O)CN(C)[C@@H](c1ccccc1)c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 2325725406 KLEKQDHLTJZTQP-CHJDUVSTSA-N 452.573 6.391 0 50 JKAA O=C(COc1ccc2ccccc2c1Br)Nc1ccccc1C(=O)Nc1ccccc1 671143 GESRPYBUKBJIJR-UHFFFAOYSA-N 475.342 5.872 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc([C@@H](C)CC)cc3)nnc2-c2cccnc2)cc1 1049846 YFUZVXWYBKWBTO-IBGZPJMESA-N 487.629 5.972 0 50 JKAA CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 1111646 WYYXLPLGZFCGLF-UHFFFAOYSA-N 488.638 6.107 0 50 JKAA Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)c(C)c2cc1C 1131933 FQDYGQWQWUNPCJ-KRWDZBQOSA-N 466.603 5.459 0 50 JKAA CC1=CC(C)(C)N(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c2cc(C)ccc21 1153020 JEISMFUNPDZHDE-UHFFFAOYSA-N 453.658 6.293 0 50 JKAA Oc1cc2ccccc2cc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1 1816437 NMOBZDGLDXOVCO-UHFFFAOYSA-N 454.489 6.730 0 50 JKAA CCOc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(OCC)cc1NC(=O)c1ccccc1 1903558 JDNGBNOLLGLQNX-UHFFFAOYSA-N 460.574 6.286 0 50 JKAA C[C@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccccc1 2096078 JOAMENFECQFZIX-KRWDZBQOSA-N 475.639 5.296 0 50 JKAA CCC(C)(C)c1ccc(OS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c(C(C)(C)CC)c1 2166510 NKOICDUJTZOBOU-UHFFFAOYSA-N 461.624 5.797 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)cc1Cl 2237392 DYSZOGLIMNEGID-UHFFFAOYSA-N 479.989 6.209 0 50 JKAA Brc1ccc(CSc2nsc(SCc3ccc(Br)cc3)n2)cc1 2381301 CMSSVMGYNULUKR-UHFFFAOYSA-N 488.295 6.648 0 50 JKAA CCOCCCn1c(S)nnc1-c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(C(C)C)cc1)N2 2791697 TZCFNHGMEUXFFM-HKUYNNGSSA-N 494.587 5.641 0 50 JKAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccccc1C(=O)O 2812041 ZSSVVXQWWRCJQK-UHFFFAOYSA-N 474.332 5.305 0 50 JKAA CCOc1cc(/C=C2/N=C(c3cccc(OC)c3)OC2=O)ccc1OCc1ccc(Cl)cc1 2818838 PZCFBXFLKWPHAT-LPYMAVHISA-N 463.917 5.671 0 50 JKAA COc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc(OC)c1OCCOc1ccccc1Cl 2825480 DTVSHDPIEJRURD-KGENOOAVSA-N 493.943 5.468 0 50 JKAA Cc1nc(CSc2nc3scc(-c4ccc(F)cc4)c3c(=O)n2-c2ccccc2)cs1 2833661 FNYYDMZRMHEPTG-UHFFFAOYSA-N 465.600 6.311 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1cccc2ccccc12 3051395 JBBZVHMEQMYQKM-SFHVURJKSA-N 470.784 5.392 0 50 JKAA O=C(N[C@@H](Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl)c1ccc(Br)cc1 6445515 WCJAUSOWVTWDCC-CQSZACIVSA-N 490.534 6.006 0 50 JKAA COc1cc2c(cc1NC(=O)c1cn(-c3ccccc3)nc1-c1ccccc1)oc1ccccc12 8455646 QOAYUZFZKPGIKV-UHFFFAOYSA-N 459.505 6.700 0 50 JKAA CCOc1cc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)C2)ccc1OC 14995407 YDDSLZHZDLVEPF-IRLDBZIGSA-N 476.539 5.126 0 50 JKAA CCOc1ccccc1N1C(=O)C[C@H](Sc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)C1=O 96299643 ZWPSBXBJQYRNDB-QFIPXVFZSA-N 489.984 5.773 0 50 JKAA Fc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100720550 BDAFLQKUIBRTDC-IRLDBZIGSA-N 457.730 6.484 0 50 JKAA CC1(C)CC(O)=C[C@]2(C1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 100729292 PRHICMFHGQFLPI-NFBKMPQASA-N 457.343 6.090 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3cc(OC)ccc3OC)C2)c1 170615726 UOUMJYRSEURHRU-DEOSSOPVSA-N 480.948 5.366 0 50 JKAA O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 222344465 ZGXAJTSWRODLIW-BFZJJYPJSA-N 452.554 5.642 0 50 JKAA CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@@H]([C@@H](C)CCCC(C)C)[C@]1(C)CC3 257350144 VARRUGKCHMYWET-GZQHRHCTSA-N 470.782 9.130 0 50 JKAA Cc1cc(=O)c(O)c(-c2nc(-c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)[nH]c2-c2ccccc2)o1 1776111545 DPEGOOVIQYONJI-UHFFFAOYSA-N 488.883 5.990 0 50 JKAA O=C([C@@H]1CCC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1)N1CCc2cc(Cl)cc(Cl)c2C1 1875346633 JXKMQODIIQGFGS-KCWPFWIISA-N 493.434 6.058 0 50 JKAA Nc1c(C(=O)N[C@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)cnn1-c1ccccc1 2325825473 QWQTUEBCHJTFTF-HSZRJFAPSA-N 479.367 5.216 0 50 JKAA C[C@H]1CCC[C@H]([C@H](C)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)C1 2325862308 PMQQGHAHVCRUJB-ACRUOGEOSA-N 453.590 5.486 0 50 JKAA COc1cccc(O)c1S(=O)(=O)N[C@@H](c1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1 2325874515 PHOYMNTXSJMXLW-IBGZPJMESA-N 487.883 5.021 0 50 JKAA Cc1cccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)c1C 659681 VENDGRSJYKNODV-UHFFFAOYSA-N 486.593 5.930 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1 1093083 XBKUWLQBQVTEDM-UHFFFAOYSA-N 483.549 5.792 0 50 JKAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 1117366 SASAHYNCYREPJV-UHFFFAOYSA-N 464.513 5.267 0 50 JKAA COc1ccc(-n2c(SCC(=O)NCc3ccco3)nc(-c3ccccc3)c2-c2ccccc2)cc1 1151715 COTXBHJMJSHNFA-UHFFFAOYSA-N 495.604 6.216 0 50 JKAA Cc1c(NC(=S)NC(=O)c2cncc(Br)c2)cccc1-c1nc2ccccc2o1 1154252 ITMDFWGOSFBHIL-UHFFFAOYSA-N 467.348 5.088 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)cc(OCC)c1OCC 1172117 VNMKGDHJXZDYLF-UHFFFAOYSA-N 457.379 5.316 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc(OCC)c1OCC 1206284 MFIATDRERCQRII-UHFFFAOYSA-N 462.502 5.649 0 50 JKAA COC(=O)c1ccc(COc2ccc3c(=O)c(Oc4ccccc4Br)coc3c2)cc1 1787491 KVUCJEQPTLWPKI-UHFFFAOYSA-N 481.298 5.713 0 50 JKAA CCOC(=O)c1c(NC(=S)NC(=O)c2cc(SC)ccc2Cl)sc2c1CC[C@@H](C)C2 2109150 XNDRHKMFQKSONC-LLVKDONJSA-N 483.080 5.552 0 50 JKAA COc1cccc(-c2ccc3c(N)c(C(=O)Nc4nnc(SCC(C)C)s4)sc3n2)c1 2118430 NELADFUKUSOXHD-UHFFFAOYSA-N 471.633 5.406 0 50 JKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)Oc1c(Cl)cc(Cl)cc1Br 2143127 NPAWTALWJZWKPT-UHFFFAOYSA-N 463.464 7.039 0 50 JKAA COc1ccc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)c(OC)c1 2177753 CXXPJDRPEYRSRH-UHFFFAOYSA-N 461.521 6.233 0 50 JKAA CC(C)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1 2430392 IXQOSOROCBPPKS-UHFFFAOYSA-N 493.032 6.354 0 50 JKAA CCOc1ccc(-c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1 2736825 NLSMXKBHPWKLLA-UHFFFAOYSA-N 451.353 6.537 0 50 JKAA Cc1cc(C)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c(C)c1 2853024 JXTBFZXFDOLUCQ-UHFFFAOYSA-N 493.467 5.336 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2C)c(C)c1 2875588 VHLAURWSNBMIIC-UHFFFAOYSA-N 496.938 6.337 0 50 JKAA CCOP(=O)(OCC)/C(=C(/NC(=O)c1ccccc1)C(=O)Nc1ccccc1)c1ccccc1 4551985 XLRGICOBGCZQCF-WCWDXBQESA-N 478.485 5.690 0 50 JKAA Cc1ccc(Cl)cc1N(C)C(=O)c1cn(C2CCCCC2)c(=O)c2c1c1ccccc1n2C 8594917 WKOFDNBKJGELGK-UHFFFAOYSA-N 461.993 6.237 0 50 JKAA O=C(COc1ccccc1)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 9144656 HOBAPVHWXNSMTD-UHFFFAOYSA-N 464.477 5.297 0 50 JKAA Cc1nc(C)c(CC(=O)NCc2nc(NCc3cccc(C(F)(F)F)c3)c3ccccc3n2)s1 11880551 KXWQHBNAKOEFON-UHFFFAOYSA-N 485.535 5.193 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 13896576 WIDHLIKSWDJPQY-UHFFFAOYSA-N 491.613 5.111 0 50 JKAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14732656 ADYYUYPJXRBVOK-UHFFFAOYSA-N 466.585 5.140 0 50 JKAA C[C@@H](Cc1cc(C(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)on1)c1ccccc1 14981562 MMCHTDMOOYUESZ-KRWDZBQOSA-N 458.480 5.163 0 50 JKAA CN(Cc1ccc(OCCNC(=O)[C@@H]2CCOC(C)(C)C2)cc1)Cc1cccc2ccccc12 14999419 MWWUEKFAMVCJRX-XMMPIXPASA-N 460.618 5.172 0 50 JKAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cccs5)CC4)ccc3o2)cc1 15003768 GHFKWRGLJLSUQG-UHFFFAOYSA-N 462.571 5.239 0 50 JKAA CC1(C)Cc2c(sc3ncn4nc(CSc5nc6ccccc6s5)nc4c23)C(C)(C)N1 19790735 IAHAYAPUEWMUEP-UHFFFAOYSA-N 466.661 5.400 0 50 JKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2)cc1Br 25784028 FZLADBLCBOTVEX-RPWUZVMVSA-N 487.357 5.262 0 50 JKAA N=C(S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 137389013 QFEHABFGDJCADQ-GOTSBHOMSA-N 489.000 5.491 0 50 JKAA COCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 244564010 CLBXEIKJMFXLKR-YQPQRSJBSA-N 495.623 5.612 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(SC)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 245312287 SVGYACHXVKDDJT-VWNXMTODSA-N 481.415 6.422 0 50 JKAA O=C(c1ccc(F)cc1)[C@@H]1C[C@@H]1c1ccc([C@@H]2C[C@H]2C(=O)c2ccc(Br)cc2)cc1 247798125 DQPSWZARSINVRR-OLKYXYMISA-N 463.346 6.561 0 50 JKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](NC(=O)CSCc3ccccc3)CC[C@H]12 254508298 HXLUCEVTSDTSOS-DUJANATESA-N 455.708 5.808 0 50 JKAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NCCc2c[nH]c3ccccc23)OCO4)cc1 1857526625 PRINEPADAQKQND-UHFFFAOYSA-N 468.509 5.220 0 50 JKAA Cc1nc(N2CC[C@H](C3CC3)[C@@H]2CNC(=O)C23CCC(CC2)CC3)c2c(C)c(C)sc2n1 1875337075 RZLWVQSNYQHSFA-FOXWCKEESA-N 452.668 5.308 0 50 JKAA C[C@@H]1C[C@H]([C@@]23C[C@@H](NC(=O)N2Cc2ccc(F)cc2F)c2cc(Cl)cc(F)c2O3)CCO1 1875347296 SQSQABNNQZCZGL-FTVVUYHSSA-N 466.887 5.318 0 50 JKAA Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=S)N32)cc1 625300 XKUBBMHZYLUCQQ-ISKFKSNPSA-N 457.986 5.778 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 708089 ZIEYPAXUEXANFL-FGEXJBCWSA-N 495.884 5.499 0 50 JKAA Cc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1I 1067197 XIUXBYAXYILTHK-UHFFFAOYSA-N 469.282 5.364 0 50 JKAA COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1 1147068 SKIMDSHXMSEEBU-UHFFFAOYSA-N 482.968 5.390 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3CC)nnc2-c2cccnc2)cc1 1288553 IGMVACCEQSMIRZ-UHFFFAOYSA-N 473.602 5.330 0 50 JKAA CCCCOc1cccc(-c2cc(C(=O)N[C@@H](CC)c3ccc(C(C)C)cc3)c3ccccc3n2)c1 2105091 PQSWRMDBIQSUQF-LJAQVGFWSA-N 480.652 8.085 0 50 JKAA CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3Cl)S(=O)(=O)c3ccc(F)cc3C)cc12 2851260 GLVMPRVCOUSIAY-UHFFFAOYSA-N 499.947 6.080 0 50 JKAA CCOc1ccc([C@@H](CC(=O)c2ccccc2)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc1 2878208 NCSSVNCAMIKCJB-GDLZYMKVSA-N 478.592 6.442 0 50 JKAA C[C@@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 2883158 BFSHXVVBVYBASV-MRXNPFEDSA-N 463.386 5.066 0 50 JKAA c1ccc(-c2nnc(-c3ccc(Oc4ccc(-c5nnc(-c6ccccc6)o5)cc4)cc3)o2)cc1 2924857 MEZQBNJMINPPJE-UHFFFAOYSA-N 458.477 6.913 0 50 JKAA CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1 2928495 URPLSFHNUZEECL-UHFFFAOYSA-N 457.357 6.677 0 50 JKAA Cc1cccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)Nc2cccc(C(F)(F)F)c2)c1 2983366 AMWGBPYZRMHZNK-UHFFFAOYSA-N 467.274 6.825 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1Br 2985311 ZYUNZJWKEHSGQN-UHFFFAOYSA-N 496.386 5.783 0 50 JKAA O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1c1cccc(Br)c1 3016885 CCQRENCNRPTGCE-FQEVSTJZSA-N 466.718 5.959 0 50 JKAA Brc1ccc(C2=NN(c3cccc(Br)c3)[C@H](c3ccccc3)C2)cc1 8386455 VYEUAWBRZRFLGN-NRFANRHFSA-N 456.181 6.567 0 50 JKAA O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 9933437 KTOSUBAXERYEOG-UHFFFAOYSA-N 490.603 5.235 0 50 JKAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)C(c2ccccc2)c2ccccc2)C3)n1 12150003 WYMPIYUOURAYHC-UHFFFAOYSA-N 480.564 5.319 0 50 JKAA COc1cccc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)c1OC 12218906 DHEUAIOUKPZIGS-XMMPIXPASA-N 493.575 5.286 0 50 JKAA COc1ccc([C@@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)Nc2cc(C)ccc2OC)cc1 13961576 ZAGLWYZGAMOQAO-HHHXNRCGSA-N 471.557 5.682 0 50 JKAA CCCCOc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc4ccccc4c3)C2=O)cc1 15658769 PGUSHRFXWVZIBG-QHCPKHFHSA-N 462.571 5.023 0 50 JKAA CCCCOc1ccc(-c2nc3s/c(=C\c4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1 16733545 PINIGHANXXFWFQ-MOHJPFBDSA-N 469.566 5.337 0 50 JKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1nonc1NC(=O)COc1ccccc1[C@H](C)CC 18094235 RMJVLFNIBAHUAR-HDICACEKSA-N 480.565 5.132 0 50 JKAA COCc1ccc(CN(C)Cc2nnc(SCc3cccc(Cl)c3)n2-c2cccc(OC)c2)o1 20117918 KGRVJIHNZFQJQY-UHFFFAOYSA-N 499.036 5.593 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(Cc2cnc(-c3ccccc3)s2)C1 20997767 IJLPZHIOIJFFDC-OAQYLSRUSA-N 473.671 5.975 0 50 JKAA Cc1ccc(C(C)C)c(OCCO[C@@H]2OCCO[C@@H]2OCCOc2cc(C(C)C)ccc2C)c1 22340196 HBXZXLNOLXRULS-WUFINQPMSA-N 472.622 5.740 0 50 JKAA COc1cccc(-c2nc3cc(Cl)ccc3cc2CNC[C@@H]2CCCN3CCCC[C@H]23)c1OC 64609605 RHENZTAMNRYXLL-NBGIEHNGSA-N 480.052 5.927 0 50 JKAA FC(F)Oc1ccc(Cl)cc1[C@@H]1C=C(c2ccc(Br)cc2)Nc2ncnn21 101210858 VSLZITCZPSMDIV-HNNXBMFYSA-N 453.674 5.351 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc([C@@H](C)O)c4)c(Cl)c3N2)cc1 169683113 BHFMVOJYPNVBLF-UUWFMWQGSA-N 494.901 5.511 0 50 JKAA CCCCCCOc1c(OCCCCCC)c(Br)c2nsnc2c1Br 205490037 PTSISHLHJISGOZ-UHFFFAOYSA-N 494.293 7.135 0 50 JKAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@H]21 239433461 XSRKXFIVPIRANC-KAZGAHJFSA-N 479.532 5.095 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)cc2)cc1 245380081 QLXIMMWAOQJJLJ-GMAHTHKFSA-N 453.311 5.839 0 50 JKAA O=C(O)CN(Cc1ccccc1Br)C(=O)OCC1c2ccccc2-c2ccccc21 309578213 QEGXPTMBSXIEJY-UHFFFAOYSA-N 466.331 5.285 0 50 JKAA Cc1nc(-c2ccc(S(=O)(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)s2)cs1 2325875962 HEYMMKRILRVKSV-IBGZPJMESA-N 450.607 5.449 0 50 JKAA COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(SC)cc2)c1 635889 NOLONPAFQYONIQ-LOSJGSFVSA-N 454.555 5.221 0 50 JKAA O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccc(Br)cc2)cc1 651329 UAWSIVZHCJZCCR-UHFFFAOYSA-N 480.337 5.664 0 50 JKAA aggregator O=C(Nc1ccc2c(c1)OCO2)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865949 VEVFPDOUKMMJFB-QMTHXVAHSA-N 470.860 5.239 0 50 JKAA CCc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)o2)cc1 1131430 BUILVDICFFZKTD-UHFFFAOYSA-N 466.588 5.374 0 50 JKAA CCOC(=O)c1sc(NC(=O)c2cccc(OCc3ccccc3)c2)c(C(=O)OCC)c1C 1158292 RMMFYAVVTBYORU-UHFFFAOYSA-N 467.543 5.241 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 1170173 GCEWFRNISLWXEM-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 1209832 QBRNUEVLGYHXHO-UHFFFAOYSA-N 457.711 5.928 0 50 JKAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 1219036 MJIZQRMCWXSIMF-UHFFFAOYSA-N 467.912 6.653 0 50 JKAA CC(C)c1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2Cc2ccccc2)cc1 1751450 QKPLVGCSQNGGSK-NDEPHWFRSA-N 453.611 6.437 0 50 JKAA O=S(=O)(C[n+]1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccccc1)c1ccccc1 1836692 DPFAHCROEDVYQS-UHFFFAOYSA-N 484.626 5.999 0 50 JKAA Brc1cc(Br)c(Br)c(Br)c1Br 2034452 LLVVSBBXENOOQY-UHFFFAOYSA-N 472.594 5.499 0 50 JKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4)cc3)c2C(=O)OC)C1 2737261 IWNHGUIYJNPQJP-OAQYLSRUSA-N 461.627 6.995 0 50 JKAA O=C(NC(=S)Nc1cccc2cccc(NC(=S)NC(=O)c3cccs3)c12)c1cccs1 2825820 HFTMXDCUXAPJFS-UHFFFAOYSA-N 496.664 5.216 0 50 JKAA O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1CCOCCOc1ccccc1Cl 2938931 DROWXIJUENTEKF-UHFFFAOYSA-N 499.792 5.575 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc2sc3ccccc3n12 3177677 PGNIBAKBJKYRMC-UHFFFAOYSA-N 494.623 5.580 0 50 JKAA Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1 3961758 VMLZFUVIKCGATC-UHFFFAOYSA-N 478.583 7.040 0 50 JKAA in-vivo CCCCCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OC(=O)CCCCCN 8952304 PDSMBJNGJZZOBT-UHFFFAOYSA-N 456.608 5.772 0 50 JKAA biogenic Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2sccc2C)CC1 11782336 HLCZUWHEIFNKLN-UHFFFAOYSA-N 454.599 5.904 0 50 JKAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1ccc(Cl)cc1 11787041 RXBRLSHWFDFBKI-UHFFFAOYSA-N 466.006 5.374 0 50 JKAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)Cc3ccsc3)C2)cc1)Cc1cccc2ccccc12 12148888 XDDBBAJMNJNTHO-AREMUKBSSA-N 498.692 6.393 0 50 JKAA COc1cccc(-n2c(CNC(=O)C3CCC3)nnc2SCc2cccc(C(F)(F)F)c2)c1 12217679 ODJCVCAQSUSFKW-UHFFFAOYSA-N 476.524 5.003 0 50 JKAA COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NC(c1ccccc1)c1ccccc1 12371082 GUGKIBFTNCSUKM-UHFFFAOYSA-N 451.610 6.682 0 50 JKAA O=C1CS[C@]2(C(=O)N(CN3CC[C@H](c4ccccc4)C3)c3ccccc32)N1c1ccc(Cl)cc1 12376170 KMYPEBMEKUQHKI-CCLHPLFOSA-N 490.028 5.066 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1C 13204947 XEKBCYZWBRAHGA-YZSQISJMSA-N 492.604 5.407 0 50 JKAA COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1 13880978 KXVAODADOWQKCX-STZFKDTASA-N 496.382 6.278 0 50 JKAA CSc1ccccc1C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 14993078 ODGJELZJNJMCEG-RUZDIDTESA-N 476.642 5.546 0 50 JKAA COc1ccc(OC)c(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3OC)C2)c1 15005461 DGCYWFRPEOUVDT-UHFFFAOYSA-N 462.571 5.384 0 50 JKAA CCCOC(=O)c1c(NC(=O)[C@@H]2C[C@H]2c2ccccc2)sc2c1CC[C@H](c1ccccc1)C2 17136228 USNGRHCTNMXYBY-ACIOBRDBSA-N 459.611 6.330 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@]6(CC[C@@H](C)CN6C(C)=O)[C@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 253527804 CUIHFVBXGFUGAP-KFNWBYRPSA-N 497.720 6.117 0 50 JKAA COc1ccc2occ([C@H]3C4=C(O)N(C(C)=O)CC4=Nc4cccc5c4c3cn5C(C)C)c(=O)c2c1 409414382 UVBRNVJXBYYUOG-DEOSSOPVSA-N 483.524 5.187 0 50 JKAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1 1857798983 INZPRLAHWGSOPL-CRAIPNDOSA-N 462.764 6.587 0 50 JKAA COc1ccc2[nH]cc([C@@H](C)CNC(=O)Nc3nc(C)c(Cc4cccc(Cl)c4F)s3)c2c1 1875353025 USJQGUKXDWNIEX-ZDUSSCGKSA-N 487.000 6.250 0 50 JKAA Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1C 2079514152 SQWQTAZIGDDCOR-UHFFFAOYSA-N 470.787 7.369 0 50 JKAA Cc1ccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(C)cc4)C5=O)cc3C2=O)cc1 828649 ADGBQZWAPMUZPC-UHFFFAOYSA-N 488.499 5.697 0 50 JKAA COc1ccc(C(=O)[C@H](OC(=O)C2c3ccccc3Oc3ccccc32)c2ccccc2)cc1 1777439 OXTMLNYGXKLKSB-MUUNZHRXSA-N 450.490 6.100 0 50 JKAA Cc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1 1828093 YYEWIKKDRYYJLA-UHFFFAOYSA-N 487.477 7.234 0 50 JKAA Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2117650 OKYPPUIWMIREGP-UHFFFAOYSA-N 450.991 5.444 0 50 JKAA O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1Sc1c(F)c(F)nc(F)c1F 2172897 RIAZVALSYSMLDC-UHFFFAOYSA-N 466.026 5.555 0 50 JKAA Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCNC(=O)CCCCCN1C(=O)c2ccccc2C1=O 2191931 KRYRLNQBJSMPRU-UHFFFAOYSA-N 486.399 5.298 0 50 JKAA Clc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2N=CNC2=N3)c1 2542264 AROZNQQYOMHVHB-NHCUHLMSSA-N 453.354 5.859 0 50 JKAA CCCc1ccc([C@@H](C)NCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 2789429 NLZOIMZWGMSLFK-OAHLLOKOSA-N 458.425 5.814 0 50 JKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccccc1I 2811012 LZPWSPCIOXZOKB-UHFFFAOYSA-N 490.753 6.474 0 50 JKAA CCOc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)c1cccc2ccccc12 2987883 OEYZJUSGOBXLMP-KOEQRZSOSA-N 477.516 6.111 0 50 JKAA O=C(Nc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)Nc1ccc(Cl)c(Cl)c1 3124993 WESMISKNBNUGDU-UHFFFAOYSA-N 484.170 7.588 0 50 JKAA COc1ccc([C@@H]2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(=O)c2ccccc2)cc1OC 9216288 LRXSXLVMWGNOAV-SANMLTNESA-N 494.547 5.774 0 50 JKAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 9933438 FFMRDKBVOUXWFJ-UHFFFAOYSA-N 460.577 5.470 0 50 JKAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)c1cccc(-c2ccco2)c1 11963239 AFWPLWVIUNVSBW-UHFFFAOYSA-N 491.547 6.021 0 50 JKAA Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)ccc1OC(C)C 13240116 NIANCPAEBKDYTH-QQXSKIMKSA-N 492.604 5.405 0 50 JKAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4ccc(-c5ccccc5C)cc4)CC3)C2=O)cc1 14750319 UGBFFNORZKQQGR-UHFFFAOYSA-N 483.612 5.099 0 50 JKAA Cc1cccc([C@@H]2CCCN(C3CCN(c4ccc(C(=O)NCc5cccnc5)cc4)CC3)C2)c1 14881757 JQIXPBKIRGSKMY-HHHXNRCGSA-N 468.645 5.168 0 50 JKAA CN(Cc1ccc(OC2CCN(C(=O)c3ccncc3)CC2)cc1)Cc1cc2ccccc2s1 14969456 SGPUDDNWUYSIFJ-UHFFFAOYSA-N 471.626 5.612 0 50 JKAA COc1ccc2ccccc2c1CN1CCC(O)(c2ccc3oc(C(=O)NCC(C)C)cc3c2)CC1 14999794 RXRIPHZTJWKJFT-UHFFFAOYSA-N 486.612 5.464 0 50 JKAA COc1ccc(CN(Cc2ccncc2)C(=O)c2cccc(Cl)c2)cc1OCc1ccccc1F 15001756 KHRINQWAOYWFGT-UHFFFAOYSA-N 490.962 6.304 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(Cl)cc1Cl 16248329 JZFHMCFLUOGGRX-UHFFFAOYSA-N 499.803 5.844 0 50 JKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 20533852 HMLJEVXOYWZPJU-UHFFFAOYSA-N 473.532 5.911 0 50 JKAA Fc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1Br 25782655 SMYLXULKWYPZJS-UNMCSNQZSA-N 457.730 6.484 0 50 JKAA CC[C@@H](C(=O)c1ccccc1)[C@H](c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1 96027405 CEQWENFCDRGOCF-FQLXRVMXSA-N 457.614 6.211 0 50 JKAA Cn1/c(=N\C(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)sc2cccc(F)c21 222339269 ISWWGSKBWFOVRO-XTCLZLMSSA-N 461.345 6.006 0 50 JKAA COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13c4c(OC)ccc(OC)c4[C@H](C[C@H]12)[C@@H](C(C)C)[C@H]3O 252693502 DLBTTXKMLBYQCR-GJHXGXRDSA-N 470.650 5.471 0 50 JKAA biogenic Cc1c(Cl)nc(C2CC2)nc1N1CC([C@@H]2CCCCN(C(=O)[C@H]3CCCC4(CC4)C3)C2)C1 1875337050 QHLARNLUXMKPQK-VQTJNVASSA-N 457.062 5.351 0 50 JKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1NC(=O)COc1ccc(Cl)cc1C 671420 OGRUTYSKWJSKDN-UHFFFAOYSA-N 473.356 5.645 0 50 JKAA Cc1c(NC(=O)c2cccc(I)c2)cccc1-c1nc2ccccc2o1 725377 DRLVRDFXONGRKK-UHFFFAOYSA-N 454.267 5.660 0 50 JKAA Cc1ccc(O)c(NC(=O)c2nn3c(c2Br)N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)c1 866806 XSIUGLDGXIYDPK-BXUZGUMPSA-N 485.260 5.165 0 50 JKAA Cc1sc(NC(=O)[C@@H](C)Oc2ccc3c(C)cc(=O)oc3c2)nc1-c1cccc(Cl)c1 935580 JTZVYWRDCRXHCD-CYBMUJFWSA-N 454.935 5.593 0 50 JKAA CC[C@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)c1ccco1 1114468 QXKXSFAVBUABAG-CTUHWIOQSA-N 465.299 5.207 0 50 JKAA O=S(=O)(c1ccc(-c2csc(-c3cccnc3)n2)cc1)N1CCC(Cc2ccccc2)CC1 1122758 AKCSAIUVONASTA-UHFFFAOYSA-N 475.639 5.516 0 50 JKAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O 1140009 ARUGBOSNJPEPKH-UHFFFAOYSA-N 475.035 5.345 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccc(Br)c1 1150852 CNSZZFZUZUKFEF-HHHXNRCGSA-N 486.365 5.610 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 1174236 GEPGGAJCWARFJD-UHFFFAOYSA-N 456.995 5.606 0 50 JKAA COc1cc(NC(=O)c2cc(Cl)ccc2OC)ccc1NC(=O)c1cc2ccccc2o1 1197978 ZVPSZQHJCXYRAD-UHFFFAOYSA-N 450.878 5.608 0 50 JKAA O=C(Nc1ncc(Cc2ccc(Br)cc2)s1)C(c1ccccc1)c1ccccc1 1750947 ZGGLFIPCFVJDEW-UHFFFAOYSA-N 463.400 6.267 0 50 JKAA O=C(c1ccc(Cl)cc1)c1cc(NC(=O)c2cc(Cl)cc(Br)c2O)ccc1Cl 1919880 CHWKQPBTHUPXCK-UHFFFAOYSA-N 499.575 6.598 0 50 JKAA in-vitro CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 2261552 SIRZAFMQFUXJHC-UHFFFAOYSA-N 463.990 5.641 0 50 JKAA O=C(Nc1ccn(Cc2ccccc2)n1)c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1 2743698 SKULXQMUKNWUNH-UHFFFAOYSA-N 476.747 6.316 0 50 JKAA CCOC(=O)c1c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)sc2c1CC[C@@H](c1ccccc1)C2 2759171 IDFABLDGLFEHHJ-GOSISDBHSA-N 498.044 6.647 0 50 JKAA CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1 2825762 LVCSHXAHNQPGGK-INIZCTEOSA-N 482.005 5.896 0 50 JKAA O=C(Nc1ccc(F)cc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1F 2912469 XHULRMUXOOYFSO-DEDYPNTBSA-N 457.274 5.137 0 50 JKAA Cc1ccccc1NC(=O)COc1ccc(CNc2cccc(Cl)c2C)cc1Br 3612646 ZUVWPCANOMBNEL-UHFFFAOYSA-N 473.798 6.349 0 50 JKAA Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)c1 8614328 NZSSRJDIBZFUTP-UHFFFAOYSA-N 472.884 6.006 0 50 JKAA O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1Cl 9203191 UGLAQJGLBSOTER-UHFFFAOYSA-N 492.675 5.266 0 50 JKAA CCC(=O)Nc1cc(C(=O)N(C)[C@H](C)c2cccs2)c2c(c1)nc(Cc1ccccc1)n2C 11782366 WOSAVPZXZVTCAQ-QGZVFWFLSA-N 460.603 5.407 0 50 JKAA CSc1ccccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1 11999694 NTBYYCHAUYANFT-DEOSSOPVSA-N 478.683 5.706 0 50 JKAA C[C@H](CN1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1)c1ccccc1 12135256 BGWSLEOHIYNAMM-AYWVHJORSA-N 467.657 5.813 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccc(Br)o1)n1c-3nc2ccccc21 12445657 YFFFZVCGWXCFTM-FQEVSTJZSA-N 481.375 6.096 0 50 JKAA Cc1cc(C(=O)N2CCN(c3cc(C)c4ccccc4n3)CC2)c2c(-c3ccccc3)noc2n1 13641734 HJRFIADYWDYECM-UHFFFAOYSA-N 463.541 5.017 0 50 JKAA COc1cccc(CN2CCC(c3nnc(SCc4ccc(F)cc4)n3C[C@@H]3CCCO3)CC2)c1 14879876 ICICSMCXBVNPGM-VWLOTQADSA-N 496.652 5.277 0 50 JKAA CC(C)=CCC[C@H](C)CN1CCC(O)(c2ccc3oc(C(=O)N4CCSCC4)cc3c2)CC1 14996363 QFOWBXWFOMYVNB-NRFANRHFSA-N 470.679 5.288 0 50 JKAA N=C1CCCc2c(-c3ccccc3)cc(-c3ccccc3)[n+](-c3ccc(Br)cc3)c21 15774324 RLIQIHJZKHLSKB-UHFFFAOYSA-N 454.391 6.764 0 50 JKAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccncc3)nc3c(Cl)cccc23)CC1 16392157 FEAWAFQGFYXICK-UHFFFAOYSA-N 472.976 5.311 0 50 JKAA Cc1cccc(C(=O)NC(NCCC23CC4CC(CC(C4)C2)C3)(C(F)(F)F)C(F)(F)F)c1 19848253 MRQWPYVXVLVJFR-UHFFFAOYSA-N 462.478 5.742 0 50 JKAA Clc1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1 25576949 KMRBVZHLLWMDKM-AOYPEHQESA-N 489.800 7.498 0 50 JKAA Cc1cc(N2O[C@@H](c3ccccc3)C=C[C@H]2c2ccccc2)nc(-c2ccc(Br)cc2)n1 35338716 OWIJENUTSYKZNM-LOSJGSFVSA-N 484.397 7.005 0 50 JKAA CCCC[Sn](CCCC)(CCCC)c1cc2ncnc(Cl)c2s1 169822306 XVCDIZWEKFUGJW-UHFFFAOYSA-N 459.675 6.401 0 50 JKAA Cc1cc(=O)c(C2=Nc3ccccc3S[C@H](c3cccc(I)c3)C2)c(O)o1 199639570 DPQZIBVFSCXRHO-IBGZPJMESA-N 489.334 5.616 0 50 JKAA O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2)N1CCN(c2ccccc2F)CC1 239310051 IAEWVEIJNVSSTO-YCWQJBQDSA-N 481.615 6.085 0 50 JKAA Cc1ccc(NC(=O)c2ccccc2Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 240412841 FOEFCBRTTIWNRP-UHFFFAOYSA-N 464.956 7.255 0 50 JKAA Cc1cccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)c1 242718261 XHMXNVUUXHKRIN-UMFSSWHCSA-N 478.017 5.756 0 50 JKAA CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](OC(=O)CCC)[C@H](NC(C)=O)[C@@]4(C)CC[C@H]32)C1 1772492250 JRXLFNJQTLWQPW-OHFXETDISA-N 487.681 5.488 0 50 JKAA O=C(NC(CC1CCCC1)CC1CCCC1)[C@@H]1CCO[C@H]1c1cnn(-c2ccccc2F)c1 1875338234 QJKRZKRIBUHDJP-BVAGGSTKSA-N 453.602 5.734 0 50 JKAA COC(=O)C[C@H](NC(=O)CCCc1ccc2c(c1)-c1ccccc1C2)c1cc(Cl)cc(Cl)c1 1875346455 DWQQGCUAHOGSKG-VWLOTQADSA-N 482.407 6.308 0 50 JKAA O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)N[C@@H]1CCN(C2CCCCC2)C1 2325850332 UZABTMLORJRNMY-OAQYLSRUSA-N 474.527 5.486 0 50 JKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(Br)cc1 1061227 YZPDWOOYCUNXRZ-UHFFFAOYSA-N 456.390 5.733 0 50 JKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)c(Cl)c1 1112118 UWSUAFAWMJAYAW-UJKMTWAASA-N 464.746 5.499 0 50 JKAA CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1Cl 1131601 JDNVNDRGOCWOMX-UHFFFAOYSA-N 479.831 5.230 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1 1176270 SNAJMVMHNFFNLL-UHFFFAOYSA-N 460.555 5.073 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nc3ccccc3c2=O)cc1 2260159 VMOVUFWCXQTMNC-UHFFFAOYSA-N 470.381 5.732 0 50 JKAA O=C(CSc1nnc(SCC(=O)Nc2ccccc2Cl)s1)Nc1ccccc1Cl 2643251 ODYUHNGTJVXOEQ-UHFFFAOYSA-N 485.443 5.307 0 50 JKAA CCOC(=O)c1c(NC(=O)C(Cl)(c2ccccc2)c2ccccc2)sc2c1CC[C@@H](C)C2 2736050 FCGOYSFSPYCQCQ-QGZVFWFLSA-N 468.018 6.171 0 50 JKAA CCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)c1 2840205 OREIPMJGGDPQPF-UHFFFAOYSA-N 459.571 6.144 0 50 JKAA O=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c(c1)-c1ccccc1C2=O 2850396 HDCDGZJGSGBLOC-UHFFFAOYSA-N 454.503 5.088 0 50 JKAA O=C(Nc1ccc(I)cc1C(F)(F)F)c1cccc(OCc2ccccc2)c1 2850767 DLTBOWOQRNQIHI-UHFFFAOYSA-N 497.254 6.141 0 50 JKAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1 2984949 LNWLUWBIYKTRBN-UHFFFAOYSA-N 465.962 6.062 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc1 2991366 BGSAYNZFPSBVGQ-UHFFFAOYSA-N 486.380 6.327 0 50 JKAA COc1cc2c(cc1NC(=O)c1cc3n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N3)oc1ccccc12 3645190 BCKNZUJAIUEAMY-KSFYIVLOSA-N 496.445 6.297 0 50 JKAA COC(=O)c1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(Cl)c2)cc1 8868283 HVBRELBDRIJMRD-JOCHJYFZSA-N 459.885 5.291 0 50 JKAA CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1cc2cccc(OC)c2o1 9261313 ZCTOEODSXPUJAU-UHFFFAOYSA-N 496.677 6.306 0 50 JKAA CCOC(=O)c1[nH]c2c(c1Cc1c(F)cccc1Cl)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 9559801 MPZWLGAYROKXQX-HNNXBMFYSA-N 485.939 5.505 0 50 JKAA CN(Cc1ccc(OCC[C@H]2CCCCN2C(=O)C2CCCCC2)cc1)Cc1cccc2ncccc12 12245266 MWUQCTLNOXGFHA-MUUNZHRXSA-N 499.699 6.597 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2cccc(OC)c2)c1C 16426299 MEKYNYSAQNPWHI-UHFFFAOYSA-N 472.950 5.400 0 50 JKAA COc1ccc(C(C)(C)C)cc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 19364279 OMPCVMLFFSQFIX-FIRIVFDPSA-N 468.685 6.377 0 50 JKAA CCOC(=O)c1c(NC(=O)CN2CCC(Cc3ccccc3)CC2)sc2c1CCCCC2 20168333 LOZUMLCWROBJKF-UHFFFAOYSA-N 454.636 5.087 0 50 JKAA Cn1c(-c2ccccc2Cl)nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=S 22942464 FOGFEJOGZOCEFP-UHFFFAOYSA-N 490.076 5.636 0 50 JKAA C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 35872975 PIUZYOCNZPYXOA-ZHHJOTBYSA-N 482.727 6.331 0 50 JKAA in-vitro CC(=O)CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118915795 OUVBVUVUDJWLQL-OPGMDCAGSA-N 472.754 7.999 0 50 JKAA O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 169616244 ARDUKWUXPGGMNO-LIOHBJMPSA-N 471.478 6.129 0 50 JKAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169620746 MVESEIINECNYSB-WUEYEGCSSA-N 494.416 5.600 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc4ccccc34)N(c3ccccc3)O[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 229952612 IWVMXDZNASXNLL-ISJGIBHGSA-N 489.358 6.198 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc4ccccc34)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1 229953698 RQHFDMPZWSUWKG-ISJGIBHGSA-N 499.364 5.653 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 245241592 KGOKIFSOXNVUGO-UPVQGACJSA-N 483.793 6.744 0 50 JKAA FC(F)(F)c1cnc(SCCn2nnnc2-c2c(Cl)cccc2Cl)c(Cl)c1 263639776 IIMUGNYIBOKKSB-UHFFFAOYSA-N 454.692 5.506 0 50 JKAA CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc3ccccc3c2)on1)c1ccc(C(C)C)cc1 1775976271 PXQWAZRPYOKCFF-HHHXNRCGSA-N 455.602 6.431 0 50 JKAA CS(=O)(=O)c1cccc(NC(=O)c2c(Cl)cccc2Oc2ccc(F)c(Cl)c2)c1 1875307943 XCCYHVYKFXTUMW-UHFFFAOYSA-N 454.306 5.581 0 50 JKAA Clc1ccc2c(c1)nc(CN1CCCC[C@@H]1c1cc3ccccc3[nH]1)n2Cc1ccccc1 1875317864 LFVKNDBGBOIBHU-AREMUKBSSA-N 455.005 6.947 0 50 JKAA CSc1ccc(Cl)c(C[C@@H](N)C(=O)Nc2cccc(-c3nc4ccccc4n3C)c2)c1 1875352597 MNXFGDCTKKJPGB-HXUWFJFHSA-N 450.995 5.124 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 1108491 ZXORIVUJWSRWHL-UHFFFAOYSA-N 482.359 5.050 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1Cl 1130421 PBMVFRSSEGWHJL-UHFFFAOYSA-N 469.767 5.251 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(O)c1)Nc1ccc(Br)cc1-2 2094795 YYIMPNUIGNZACP-IBGZPJMESA-N 489.395 5.411 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1 2774103 IRFBAJIFLNEZRY-UHFFFAOYSA-N 481.596 5.313 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=S)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 2858382 LIRLBTXADQFTOY-UHFFFAOYSA-N 466.415 5.912 0 50 JKAA CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br 2885000 CFBXFGAQHIYOEJ-UHFFFAOYSA-N 489.439 5.296 0 50 JKAA FC(F)(F)c1cc(-c2cccs2)n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2n1 2914694 IXEQAVPTOSYBEW-UHFFFAOYSA-N 469.919 7.388 0 50 JKAA Cc1ccc(C2=N/C(=C/c3ccccc3OS(=O)(=O)c3ccc4ccccc4c3)C(=O)O2)cc1 2938777 HBFPREOQBJJXGH-JJIBRWJFSA-N 469.518 5.260 0 50 JKAA CC(=O)Nc1nc(-c2ccccc2)nc(C)c1-c1cc(C)c2c(C)nc(-c3ccccc3)nc2n1 3648016 JEZPBGJWFIPTIR-UHFFFAOYSA-N 460.541 5.699 0 50 JKAA CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccc(C)cc4)CCC[C@H]3[C@H]2c2ccc(C)cc2)n1 8454929 FWGMVVWNDFIOIP-PCISXTJWSA-N 473.020 6.610 0 50 JKAA Nc1c(C(=O)c2ccc(Cl)cc2Cl)sc2nc(C(F)(F)F)cc(-c3cccs3)c12 8456246 LPDRXYSJSOQLPP-UHFFFAOYSA-N 473.328 7.164 0 50 JKAA N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCN1CCOCC1 9242786 ICCQFBQFHSMRMV-UHFFFAOYSA-N 489.623 5.032 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1ccc(F)cc1 9614456 WSSYBTJPKHNZRL-HSZRJFAPSA-N 488.740 5.249 0 50 JKAA CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(Cl)c(Cl)c1 11692379 IAHQGMMXWLQUTA-UHFFFAOYSA-N 481.419 8.469 0 50 JKAA COc1cccc(C[C@H](C2CCN(Cc3cccc4ccccc34)CC2)N(C)C(=O)c2ccccn2)c1 11968830 WMXMFUGGJHJQDO-WJOKGBTCSA-N 493.651 5.839 0 50 JKAA COc1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)ccc1F 12130102 PSWMLVFLCAOZNY-SANMLTNESA-N 482.571 5.470 0 50 JKAA Cn1c(SC[C@H]2CCCO2)nnc1C1CCN(Cc2ccc(-c3cccc(Cl)c3)o2)CC1 12130584 LREHISQULGNVLJ-OAQYLSRUSA-N 473.042 5.379 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2cc3ccccc3s2)c(CCc2ccccc2)n1Cc1ccccn1 12455213 GYCPZQHQDGHFHE-UHFFFAOYSA-N 493.632 5.530 0 50 JKAA O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cnn2c(C(F)F)cc(C3CC3)nc12 13958482 GPYKMASZDLSZLU-UHFFFAOYSA-N 469.561 5.721 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)ccc3o2)c1 15856690 QKAGJWVRLMEORS-UHFFFAOYSA-N 467.550 6.092 0 50 JKAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccccc23)CC1 15919277 XSXWINNAABRHDK-UHFFFAOYSA-N 497.595 5.280 0 50 JKAA COc1ccc(/C=C(/NC(=O)c2ccccc2)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1OC 22130579 BLPFZMCZRUOIHB-UDWIEESQSA-N 467.447 5.527 0 50 JKAA Clc1ccc(C2=Nc3ccccc3S[C@H](c3ccc(Cl)c(Cl)c3)C2)cc1Cl 25573496 DGATVGPCMNOLDK-NRFANRHFSA-N 453.221 8.658 0 50 JKAA Cc1ccc(NC(=O)[C@H]2CS[C@@H](c3cccc(F)c3)N2C(=O)c2ccc(C(C)(C)C)cc2)cc1 35212419 IZPHVSINZFXLNB-SQHAQQRYSA-N 476.617 6.327 0 50 JKAA COCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 222340229 CLBXEIKJMFXLKR-DGJJJGPMSA-N 495.623 5.612 0 50 JKAA O=C1O[C@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](Sc3ccccc3)[C@H]2N1Cc1ccccc1 228901967 IPBJFGDRNYVDGL-CNGGBCMRSA-N 475.566 5.007 0 50 JKAA CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1 239212554 SXVRRKDIJHLEMV-AFHCZAQNSA-N 492.619 5.993 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc(Br)cc3)cc(O)c2C(=O)O1 254700421 CQZRVARHTUUNMB-KRWDZBQOSA-N 487.390 6.216 0 50 JKAA biogenic c1ccc(COc2ccc(-c3noc(-c4ncn5c4CO[C@@H](c4ccccc4)C5)n3)cc2)cc1 263617810 PSPBEJQNWRDXKC-XMMPIXPASA-N 450.498 5.451 0 50 JKAA CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5C[C@@H](C)C[C@H](C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 1857525781 LLKWFOGYGSHBRH-ACROWBAESA-N 497.764 6.680 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1Cl 1857799748 YLZWQMYIBGKFBW-QGZVFWFLSA-N 496.394 5.938 0 50 JKAA CN(C(=O)C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)[C@H]1CCCN(c2ncnc3c2SCCC3)CC1 1875337841 HCYKNNCLDJNARV-CMOCDZPBSA-N 456.700 5.329 0 50 JKAA Brc1ccc(-c2noc(=NCc3csc(-c4cc5ccccc5o4)n3)[nH]2)cc1 1875351791 IZLLITOZZPSJLQ-UHFFFAOYSA-N 453.321 5.403 0 50 JKAA O[C@@H](CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3)c1ccc2ccccc2c1 1875358567 AJOLGTALGFOBHY-NRFANRHFSA-N 453.571 5.326 0 50 JKAA Cc1ccc(N=c2nc(-c3ccc(Br)cc3)[nH]c(N)c2NC(=O)c2ccccc2)cc1 2050024850 DBABKLVGLDXFKL-UHFFFAOYSA-N 474.362 5.215 0 50 JKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnc(Cc2ccccc2)s1 2325825114 DYBSLJVRCUZXST-VWLOTQADSA-N 495.431 6.495 0 50 JKAA CC(C)(NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)C1CCCCC1 2325861952 DLIYOGMNNMOMQA-UHFFFAOYSA-N 453.590 5.630 0 50 JKAA COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc4c(c3)ncn4C)CCC(=O)N2c2ccc(C)cc2)cc1 2325873431 HBFNWKOFOJFXGD-WNCULLNHSA-N 468.557 5.013 0 50 JKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 865726 ZZSNEPSTXMXURG-IUODEOHRSA-N 476.402 5.756 0 50 JKAA Cc1c(-c2cc(NS(=O)(=O)c3ccccc3Cl)n(C)n2)sc2ccc(Cl)cc12 1040592 BVBDTTLISMIOJY-UHFFFAOYSA-N 452.388 5.718 0 50 JKAA COc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)c2ccccc2Cl)cc1 1112501 ZLMILUXUWHFKEY-JOCHJYFZSA-N 450.922 5.357 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 1143695 DTSLKUZUPPPABN-FGEXJBCWSA-N 462.332 5.133 0 50 JKAA COc1ccc(/C=C(/NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)Nc2ccc(C(=O)O)cc2)cc1 1153476 DPPMKRPBVYOTFI-JJIBRWJFSA-N 472.541 5.101 0 50 JKAA Cc1c(Cl)cccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1174344 JHMZRTJAQOOWNE-UHFFFAOYSA-N 491.012 6.296 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)cc2)cc1Br 1206501 ZFCHUDFAEZEZKZ-UHFFFAOYSA-N 473.754 6.006 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CCCCC2 1209633 LMOYYHFNFMDCOK-UHFFFAOYSA-N 450.560 5.295 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccccc1Br 2052346 JHIVIRYIGASRSR-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA O=C(COc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1)OCc1ccccc1 2367185 POXHVAKVMLDWLL-UHFFFAOYSA-N 465.299 5.345 0 50 JKAA biogenic CCOC(=O)c1ccc(-n2sc3c(c2=S)-c2cc(C)cc4c2N(C(=O)C4=O)C3(C)C)cc1 2394694 YPPWONFQOAIRQO-UHFFFAOYSA-N 464.568 5.198 0 50 JKAA Cc1ccc(NC(=O)c2sc(NC(=O)CSc3ccccc3)c(C(=O)OC(C)C)c2C)cc1 2766978 AZWVJZXSFHTWGJ-UHFFFAOYSA-N 482.627 5.913 0 50 JKAA CCOc1cc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc(OCC)c1OCC 2841892 KXSUVUYGSAPLNF-UHFFFAOYSA-N 464.497 5.008 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1Cl 2979324 RBQINTBRJOEDCU-UHFFFAOYSA-N 463.773 7.184 0 50 JKAA O=C(CSCc1ccccc1Br)NCCSCc1ccc(Cl)c(Cl)c1 2988048 UBNFGGMFVKOEGU-UHFFFAOYSA-N 479.292 6.039 0 50 JKAA CCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 8926479 OQLBVOCRFCGCDU-UHFFFAOYSA-N 462.999 5.966 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2cccc(Cl)c2Cl)C3=O)cc1 9201990 BGULURCJQJXOKN-CQSZACIVSA-N 482.319 5.531 0 50 JKAA CC(C)c1cc(Br)ccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 9260943 KWSMSIPUQFHWOV-UHFFFAOYSA-N 465.804 5.742 0 50 JKAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2cc3ccccc3[nH]2)CC1 11788454 BDPXXCLUPYBJGZ-WJOKGBTCSA-N 482.672 5.535 0 50 JKAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2ccccc2F)C1 12150147 WRNZSXLXMIAINJ-FQEVSTJZSA-N 490.575 5.149 0 50 JKAA COCCCN(Cc1cc2ccc(OC)cc2nc1-c1ccccc1C)C(=O)c1cccs1 12242918 YUNRYHKWEIWLBB-UHFFFAOYSA-N 460.599 5.959 0 50 JKAA O=C(c1cn2ccsc2n1)N(Cc1cccc(OCCc2cccs2)c1)C1CCCC1 14994984 SFFMTDNZGIPYCG-UHFFFAOYSA-N 451.617 5.664 0 50 JKAA COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1Cl 16188709 RASPCPHCZOCCJO-UHFFFAOYSA-N 465.358 5.079 0 50 JKAA O=C1C[C@@H](Sc2nnc(Nc3ccccc3)s2)C(=O)N1c1ccc(Cl)c(Cl)c1 17160616 BNRQSSDIKPKKPI-CQSZACIVSA-N 451.360 5.013 0 50 JKAA Cc1cc(I)ccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 19897184 WIOFTFFTYUOOMF-UHFFFAOYSA-N 482.365 5.410 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H]1C[C@H]1c1ccc(C)cc1 20214615 RSWVVLRAKLJUNH-IRXDYDNUSA-N 461.418 5.915 0 50 JKAA Cc1ccc(Cn2cc(Br)c(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)n2)cc1 20616149 MLEPAJDVDXDWEJ-UHFFFAOYSA-N 498.328 5.222 0 50 JKAA CCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](NC(C)(C)C)C(Cl)(Cl)Cl)cc2)cc1 22205144 UKXNBCMQYJLAPX-QFIPXVFZSA-N 485.883 6.737 0 50 JKAA CN(C)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)cc1 25560698 PNTNMFDRXVFTKX-LOSJGSFVSA-N 455.949 5.210 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)[C@@H]1OC(C)=O 36371570 OFAGQSDJVOSJMA-KHDBBWBJSA-N 486.737 7.501 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c(C)c1 100480896 IVXSBSSYKPSCEQ-GJVGYNRESA-N 461.561 5.629 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1F 226832371 GFCQWPOTDVZCGL-PCCBWWKXSA-N 457.288 5.184 0 50 JKAA Cc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 239287519 CXJVPNVSOOKWQM-QSNMQZPBSA-N 478.654 8.134 0 50 JKAA COC(=O)CN1[C@H](c2ccccc2Cl)Nc2ccc(Br)cc2[C@H]1c1ccccc1 239439109 ZLEDESSJKMQSPC-DHIUTWEWSA-N 471.782 5.791 0 50 JKAA CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(C)[C@@H]21 257349523 OSJOXBNMNHOGQO-HBDIFEARSA-N 460.743 7.256 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(OC(C)=O)C1 257350258 VYERIIQUXVESKN-PKRHAMGGSA-N 498.748 7.667 0 50 JKAA C[C@H](NC(=O)NCC1(Sc2ccccc2)CCCC1)c1noc(-c2ccc(Cl)cc2)n1 1875352460 HYEUSRREMVDJFW-INIZCTEOSA-N 456.999 5.855 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(OC)cc3)on2)cc1 2050025043 PLAKFWXOKQNHDI-UHFFFAOYSA-N 494.551 5.532 0 50 JKAA Cc1c(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)oc2ccccc12 2325853283 KMPFZAOKEUVEGY-AREMUKBSSA-N 498.604 5.100 0 50 JKAA c1ccc(-c2ccccc2P(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1 2332241348 MSKLBRMTWIUCEQ-BRELZDIGSA-N 454.638 8.398 0 50 JKAA O=C(Nc1c(C(=O)N2CCC(Cc3ccccc3)CC2)cnn1-c1ccccc1)c1ccccc1Cl 751917 CKOCYLBXTMSJPL-UHFFFAOYSA-N 499.014 5.873 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1sc2nc(-c3ccc(OC)c(OC)c3)ccc2c1N 804066 DZZINQKSDPGZLX-UHFFFAOYSA-N 469.950 5.477 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 863515 IWDYUBLJEPHXQQ-UHFFFAOYSA-N 486.977 5.465 0 50 JKAA Cc1cc(NC(=S)NC(=O)c2cc3ccccc3o2)cc(-c2nc3ccccc3s2)c1O 1101673 UYMNISHONQGNHG-UHFFFAOYSA-N 459.552 5.850 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccccc2)cc1 1145019 IPFBXUNNAZCTDJ-UHFFFAOYSA-N 468.941 5.466 0 50 JKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 1175187 QDFYHBSCAABLOJ-UHFFFAOYSA-N 457.342 5.632 0 50 JKAA Cc1cc(C)c(S(=O)(=O)Nc2c(Br)cc(Br)c3cccnc23)c(C)c1 1233334 YVQRDHWQHRLYJQ-UHFFFAOYSA-N 484.213 5.486 0 50 JKAA CCOP(=O)(OCC)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2147360 FZXONIUMWXLBES-GFCCVEGCSA-N 457.505 5.686 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-c2ccc(Cl)cc2)cc1 2363990 HCALPOICIBBHFG-UHFFFAOYSA-N 499.423 6.289 0 50 JKAA COc1ccc2c(c1)C1=C([C@@H](c3ccc(Cl)cc3Cl)O2)[C@@H](c2ccc(F)cc2)N2N=CNC2=N1 2542241 DFXLKJFTZPVGGL-DNQXCXABSA-N 495.341 5.945 0 50 JKAA CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)N1c2ccccc2Sc2ccccc21 2751205 JLOKLOMCVBKSMY-NRFANRHFSA-N 497.649 6.700 0 50 JKAA O=C(CSCc1ccc(Cl)cc1Cl)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 2846024 MMCZAAZQTGXEQY-UHFFFAOYSA-N 470.381 6.582 0 50 JKAA COc1cccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)c1OCc1ccc(Cl)cc1Cl 2946695 DJTSNQHNWMCRRN-CIAFOILYSA-N 468.336 6.234 0 50 JKAA Cc1cccc(-n2c(/C=C/c3cn(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)c1 8431496 KRAHFIKVSVYDAI-VHEBQXMUSA-N 467.572 6.868 0 50 JKAA N=C1S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1c1ccc(OC(F)(F)F)cc1 8867432 HFLXTDVFBZRFTI-JAIBUCDISA-N 499.297 7.208 0 50 JKAA Cc1cccc(N2C(=O)C[C@H](SC(=N)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)C2=O)c1 9833721 NHSUPHVTSOOWCH-ZEQRLZLVSA-N 468.582 5.146 0 50 JKAA CCOc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc1 15072886 SLUQRTLDTUKPCE-XMMPIXPASA-N 466.651 5.089 0 50 JKAA COc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(F)cc3)=NN12 25583189 ANDJFFSZKOHUOW-OFNKIYASSA-N 453.311 5.839 0 50 JKAA Cc1nc(I)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1 35570287 JSDCLDAMUNBJKV-UHFFFAOYSA-N 450.323 5.636 0 50 JKAA CCOc1ccc(NC(=O)c2c(NC(=O)CN[C@@H](C)c3ccccc3)sc3c2CCC3)cc1 55505502 TVGPBTBSPSWGTN-KRWDZBQOSA-N 463.603 5.177 0 50 JKAA O=C(Oc1ccc2ccccc2c1)c1ccccc1OS(=O)(=O)c1ccc(Br)cc1 111944724 ZZOVGYLLDBMYIX-UHFFFAOYSA-N 483.339 5.589 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccc(Cl)cc1 239338647 KWRCYCMVQGXSCO-OJGJIAOSSA-N 499.072 8.479 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 245325269 DRCQQQVMZQACSR-YPAWHYETSA-N 453.325 5.353 0 50 JKAA COc1cc2c(c(OC)c1)C(=O)O[C@@H](C)CCC[C@@H](NCCc1ccccc1)CCCC=C2 254737000 KMRHQMFLUGSDOX-URXFXBBRSA-N 451.607 5.817 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2[C@H](O)C[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257349432 OBXPVMLPOFBPBY-SHGLVBSJSA-N 456.711 6.952 0 50 JKAA CN(CC(=O)NC(c1ccccc1)c1ccccc1)C(=O)C1(c2c(Cl)cccc2Cl)CC1 1875354377 FZAHEBWLAXSEFE-UHFFFAOYSA-N 467.396 5.389 0 50 JKAA Cc1ccc(Sc2ccc(N3CCN(c4cc(N)nc(C(F)(F)F)n4)CC3)cc2)c(C)c1 1875356222 LAQHWWCKBPJIBV-UHFFFAOYSA-N 459.541 5.172 0 50 JKAA O=C1[C@H](N[C@@H](c2cc(F)c(Br)cc2F)C2CC2)CCCN1c1ccc(F)cc1F 2325827704 NVHVZWBADNUEOF-UYAOXDASSA-N 471.292 5.242 0 50 JKAA CCOc1cc(C(=O)N[C@](CC)(C(=O)O)c2ccc(Cl)cc2)cc(-c2ccccc2)c1OC 2325876225 NRHBHGWCXVSZPK-SANMLTNESA-N 467.949 5.534 0 50 JKAA CC(=S)N[C@H](c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl 634470 MEVHRGCAWRPOQT-INIZCTEOSA-N 457.231 5.851 0 50 JKAA CCc1ccccc1NC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 673767 OVMHNNJSKPTRGT-ZFWWWQNUSA-N 454.905 6.073 0 50 JKAA COc1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 720655 IUEMEGMNHRAWNQ-GOTSBHOMSA-N 457.448 5.567 0 50 JKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCC(=O)NCc3ccccc3)ccc2c1=O 954980 MAGLFUSQHGBNQI-UHFFFAOYSA-N 483.442 5.183 0 50 JKAA COc1ccc(C(=O)Nc2ccccc2-c2ccccc2NC(=O)c2ccc(OC)cc2)cc1 977155 IQTCFGCCOWLSFE-UHFFFAOYSA-N 452.510 5.875 0 50 JKAA CC(C)c1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1 980246 LWULVMRUIZUMKF-UHFFFAOYSA-N 468.644 5.507 0 50 JKAA Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 1118741 SCUPUHMHCPFHHB-UHFFFAOYSA-N 491.440 6.259 0 50 JKAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@@H](C)Oc1ccccc1 1119580 VUIIBJZEHHUFLN-MRXNPFEDSA-N 479.631 5.601 0 50 JKAA Cc1nn2c(-c3ccc(NC(=O)c4cccc(Br)c4)cc3)nnc2c2ccccc12 1121696 ZTZVNDYDIOFNJM-UHFFFAOYSA-N 458.319 5.268 0 50 JKAA CC(C)(C)c1ccc(OCc2nnc(SCc3csc(N)n3)n2-c2ccccc2)cc1 1159819 IOQHNAQOBXWMFS-UHFFFAOYSA-N 451.621 5.475 0 50 JKAA COc1ccc(NC(=S)NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)cc1 2108616 FCAZWKAVYXDECF-UHFFFAOYSA-N 471.582 5.824 0 50 JKAA COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 2164600 VAMRDZOYOBGLCL-XKZIYDEJSA-N 495.940 5.867 0 50 JKAA O=c1oc2c(Br)cc(Br)cc2cc1-c1nc(-c2cccs2)cs1 2485687 SVVHHBSMKQLWOF-UHFFFAOYSA-N 469.179 6.170 0 50 JKAA CCN(CC)S(=O)(=O)c1cc(C(=O)N2c3ccc(F)cc3CC[C@@H]2C)c(Cl)cc1Cl 2781755 NPKHFKOYRZHYAN-ZDUSSCGKSA-N 473.397 5.145 0 50 JKAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1I)c1ccccc1 2874750 BRVXQSRPIIRYJT-HNNXBMFYSA-N 470.310 5.035 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)cc1 2891990 FSWYRLDCYUORIK-JAIQZWGSSA-N 496.928 5.282 0 50 JKAA O=C(Nc1ccccc1)[C@H](C(=O)c1ccccc1)[C@@H](SCc1ccccc1)c1ccccc1Cl 2896786 GCVZSJSXLWJFIB-IAPPQJPRSA-N 486.036 7.452 0 50 JKAA CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c(Cl)c(C)c2cc1Cl 8809407 FCXHHUNSXKSUJD-KRWDZBQOSA-N 478.328 5.409 0 50 JKAA CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCCOc1ccccc1 8914053 YUWRKMQPFHVYME-UHFFFAOYSA-N 462.571 5.387 0 50 JKAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc5c(Cl)cccc45)cc3)CC2)cc1 9669113 MGAYUQHKEDLVIM-UHFFFAOYSA-N 483.999 6.016 0 50 JKAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N(C)Cc4cccc5ncccc45)c3C3CC3)n2)c(C)s1 12047769 XUMXPGABNDPEHF-UHFFFAOYSA-N 494.624 5.705 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(N3CCC(NCc4cc(-c5ccccc5)on4)CC3)cc2)cc1 12247497 AVLLNFIGPHMEJB-UHFFFAOYSA-N 496.611 5.290 0 50 JKAA CCC(CC)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14535865 QIZQNPQJARLNSS-UHFFFAOYSA-N 461.566 5.106 0 50 JKAA COc1cc(CN(C(=O)/C=C/c2cccs2)C2CCCC2)ccc1OC[C@@H]1CCCCO1 14957963 SGCLDUBYWCZHTM-VKXNWWILSA-N 455.620 5.689 0 50 JKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 17265415 NBSNEZZFFBOEIU-ZJSXRUAMSA-N 481.777 6.163 0 50 JKAA O=C(c1ccccc1[N+](=O)[O-])N(Cc1ccc(F)cc1)c1ccc(I)cc1 34132176 AQMCETYCEJGHCS-UHFFFAOYSA-N 476.245 5.186 0 50 JKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c([Si](C)(C)C)c(F)c(I)nc21 169794201 YQCMDEMPGXCYPX-UHFFFAOYSA-N 490.553 6.349 0 50 JKAA in-vitro COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3cccc(Cl)c3)C2)c1 170615618 PPXSWTSJTQPTAM-IBGZPJMESA-N 489.753 5.704 0 50 JKAA COc1ccccc1NC(=O)c1ccc(Nc2nc(-c3ccccc3)c3ccc(C)cc3n2)cc1 225518406 DROUAMWTPUGJGY-UHFFFAOYSA-N 460.537 6.610 0 50 JKAA CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(Cc3ccccc3)C[C@H]12 230156983 MIEOGAKZEZQIJG-LMSSTIIKSA-N 485.031 5.304 0 50 JKAA biogenic COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Br)cc4)Oc4ccccc4[C@@H]3C2)cc1 245238198 GAKJQOLHAOPVMC-URXFXBBRSA-N 463.331 5.210 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@]34C=Cc5ccc6ccccc6c5[C@@]13C=C4)C2 248334054 KUNXNOHNGRYAIH-YFPPJRFSSA-N 489.619 5.539 0 50 JKAA C[C@@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4CCC[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C 253502458 YTKFJFURRMATBD-XDCSWMIQSA-N 494.763 9.084 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)[C@@H]5OC(C)(C)O[C@@H]5CC[C@]4(C)[C@@H]3CC[C@]12C 257348999 KSKCWHFYKVFCKU-IICKCJBXSA-N 460.743 7.353 0 50 JKAA O=C1C[C@H](c2ccccc2OCc2ccccn2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 409415323 ASKYFEBRYANDHF-JOCHJYFZSA-N 485.923 5.692 0 50 JKAA biogenic CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C)[C@@]5(CC[C@@H](C)CO5)O[C@@H]4C[C@@H]32)C1 1857513911 LVRAKYNQYKVPIK-CEFGBUFISA-N 458.683 6.365 0 50 JKAA biogenic O=C(Nc1nnc(-c2cc(F)cc(Br)c2)s1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 1857799336 WXLRQVLMHHPCLZ-HUUCEWRRSA-N 452.736 5.502 0 50 JKAA Fc1cc(-n2nc(-c3cccc(COc4ccccc4)c3)nc2Cc2ccn(C3CCCC3)n2)ccn1 1875349055 LGSIFFCCHYUCKT-UHFFFAOYSA-N 494.574 5.950 0 50 JKAA c1ccn2cc(CSc3ccc(-c4nc(-c5ccc(-c6nnco6)cc5)no4)cc3)nc2c1 1875358858 LTNLXBGQVQDUQT-UHFFFAOYSA-N 452.499 5.394 0 50 JKAA Cc1cc(S(=O)(=O)Nc2c(C)nn(Cc3cccc(Cl)c3)c2C)c(Cl)cc1Cl 2325854190 RQGZGAQBGYXEIO-UHFFFAOYSA-N 458.798 5.618 0 50 JKAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2Cl)NC(=S)N1 675820 SUCVYXHDPQSGAM-MRXNPFEDSA-N 471.207 5.187 0 50 JKAA Cc1cc(OC(=O)c2ccccc2F)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21 706622 DQTKSSGQRMEMFY-UHFFFAOYSA-N 452.507 5.038 0 50 JKAA O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1)c1cccc(Cl)c1 724514 QPMKREMJKYAGJN-UHFFFAOYSA-N 488.794 5.482 0 50 JKAA COc1cc(C(=S)N2CCCCC2)cc(Br)c1OCc1ccccc1Cl 1072802 QFEROSBSLNEXNP-UHFFFAOYSA-N 454.817 5.852 0 50 JKAA Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2NC(=O)c2ccccc2)c1 1175246 SUFJWASUOGSKSQ-MHZLTWQESA-N 477.564 5.227 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)cc1 1202908 YZVQZEDDGPOHRI-UHFFFAOYSA-N 456.420 5.891 0 50 JKAA Cc1cccc2c(C(=O)OCC(=O)c3ccc(Cl)cc3)cc(-c3ccc(C(C)C)cc3)nc12 2325109 IJHBBCSQVPYEIU-UHFFFAOYSA-N 457.957 7.027 0 50 JKAA CC[C@H](C)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)cc1 2541815 FEORDMKAJWGLGF-NRFANRHFSA-N 470.642 6.162 0 50 JKAA COc1cc([C@H]2CC(=O)Nc3ccc4ccccc4c32)ccc1OCC(=O)Nc1ccccc1 2784160 QBCLIQMOWINQSR-JOCHJYFZSA-N 452.510 5.340 0 50 JKAA CCOc1ccccc1-c1cc(C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)c2ccccc2n1 2784857 QKILJMODRFGVCA-UHFFFAOYSA-N 493.632 7.602 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=S)N2c3ccc(F)cc3CC[C@H]2C)c(C(=O)OC)c1C 2853351 PQBKWWFUCXTWHP-CYBMUJFWSA-N 477.627 5.002 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 2879687 XVSUFEAHGKWHTP-UHFFFAOYSA-N 465.303 5.465 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 2917968 GGMAETSCDLVVKD-BJKOFHAPSA-N 460.896 5.292 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1Br 2981897 FNUQOHRPILKDQE-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA O=C(N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1cccc(Cl)c1 3014976 BEQJIQJDFSXLHC-AWEZNQCLSA-N 480.528 6.550 0 50 JKAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 4127048 AXDCRYAALAZTDI-UHFFFAOYSA-N 489.534 5.435 0 50 JKAA O=S(=O)(Nc1ccccc1)c1ccc2oc3ccc(S(=O)(=O)Nc4ccccc4)cc3c2c1 4149929 DRBNJVRYGUEKAH-UHFFFAOYSA-N 478.551 5.188 0 50 JKAA Cc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)NCc2ccncc2)cc1 6154225 UEBRRTACQKFIAY-DIBXZPPDSA-N 463.537 5.270 0 50 JKAA COc1cc([C@@H]2CCN(Cc3ccc(F)cc3F)c3ccccc3S2)cc(OC)c1OC 11912778 LODBTPZEFJENMG-QHCPKHFHSA-N 457.542 6.234 0 50 JKAA O=C(c1ccccn1)N1CCOc2c(O)cc(-c3cccc4c3Oc3ccccc3S4)cc2C1 12154526 XLYCLLRYFSKIAN-UHFFFAOYSA-N 468.534 5.746 0 50 JKAA Cn1cnnc1Sc1ccc(CN2CC[C@H](c3cccc(F)c3)Sc3ccccc32)o1 12338155 AEIANCWLQWYOMV-HXUWFJFHSA-N 452.580 5.942 0 50 JKAA Cc1cccc(-c2nc3c(C)cccc3cc2CN(CCN(C)C)C(=O)c2csc(C)n2)c1 12510946 XSCTXFCZYUKTPQ-UHFFFAOYSA-N 458.631 5.488 0 50 JKAA COC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2ccc(Cl)cc2Cl)c1C 13935430 UJROYISZDFHANC-UHFFFAOYSA-N 483.446 5.820 0 50 JKAA CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 14532167 NBTXIWKANBAQSA-UHFFFAOYSA-N 477.992 5.071 0 50 JKAA CC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2CCCc1ccccc1 14752073 GWCSKJWKZMBRHM-XXBNENTESA-N 492.620 5.031 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@]12C 43758317 AWNANDKDJSTITK-CYOFRYCNSA-N 490.772 9.520 0 50 JKAA Cc1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccccc2-c2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1 100742143 YHWLBIAXDWQCMA-UHSQPCAPSA-N 489.527 5.580 0 50 JKAA COc1cccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)c1 254523712 HOKYOKFKIBBOLE-HTAPYJJXSA-N 478.541 5.324 0 50 JKAA biogenic COc1ccccc1[C@@H]1CC(=O)Oc2cc3c(c(OC)c21)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3 254833917 MXWBUYXEGQEVJQ-AVRDEDQJSA-N 492.568 5.627 0 50 JKAA biogenic C[C@H](CCC(=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](OC(=O)c3ccccc3)[C@]12C 257347121 UUJIBKBLRCGCFZ-KDQSSOSZSA-N 496.688 6.343 0 50 JKAA C[C@H](CCC(=O)Nc1ccccn1)[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 334161670 GOJBEOINRRYZJJ-JQVDBMLHSA-N 468.682 5.427 0 50 JKAA COc1c(Cl)cc(Cl)cc1[C@H](Nc1ccc(Cl)c(Cl)c1)P1(=O)O[C@@H](C)[C@H](C)O1 824517615 ZDZLPMXHEMRSTA-LXIMFEHMSA-N 485.131 7.436 0 50 JKAA CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCCC2)cc1 1775975621 JLXRDOUIXWZHAM-HHHXNRCGSA-N 453.586 6.014 0 50 JKAA CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CN6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 1848443804 RRKWIQVQKFFJJW-YBQJVOSKSA-N 469.710 6.248 0 50 JKAA COc1ccc(-c2cc(C(=O)N(Cc3cccc4ccccc34)c3ccccn3)no2)cc1OC 1857799243 SMRVICBCFUYONW-UHFFFAOYSA-N 465.509 5.754 0 50 JKAA CS(=O)(=O)c1ccccc1-n1nc(CC2CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cn1 1875348264 KWDGMXHUNYJBNC-UHFFFAOYSA-N 480.977 5.131 0 50 JKAA CCCCn1nc(-c2cccc(-c3ccccc3)n2)nc1-c1cccn(CC(F)(F)F)c1=O 1875348327 NIGJXBUXBQJYMI-UHFFFAOYSA-N 453.468 5.198 0 50 JKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc(-c2ccc3c(c2)CCCC3)on1 2050024839 CMXKZCHIOBPJNB-UHFFFAOYSA-N 451.551 6.749 0 50 JKAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 638191 RNXGCOONIKRCFB-UHFFFAOYSA-N 485.584 5.209 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccc(Cl)cc3)sc3c2CCCC3)c(OC)c1 644079 DTNSSMNNKJRBEC-UHFFFAOYSA-N 470.978 5.802 0 50 JKAA COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 1049314 UZTHULMIGVTGGU-UHFFFAOYSA-N 464.978 5.636 0 50 JKAA O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCN(c2ccccc2)CC1 1111962 SIPOHHBUIYCOQW-UHFFFAOYSA-N 472.386 5.627 0 50 JKAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(C(F)(F)F)cc1 1120352 XDDMVYAZWZZADH-UHFFFAOYSA-N 468.884 5.193 0 50 JKAA CCOc1ccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)cc1 1154100 QNVZLSMIJKCGEJ-QFIPXVFZSA-N 489.984 5.773 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)c(C)c2)c2ccccc2C)cc1 1172290 AQLRNPQCVFRTLP-UHFFFAOYSA-N 487.419 5.208 0 50 JKAA Cc1ccccc1Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@]3(C)C2=O)cc1 1179622 QMGNVTNNVDMETM-CVSGZUTASA-N 471.556 6.574 0 50 JKAA CC(C)[C@H]1Cc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4Cl)nc(N)c23)CO1 1305296 AJEYGVROEZQTTI-CQSZACIVSA-N 483.446 5.408 0 50 JKAA COC(=O)c1c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)sc2c1-c1ccccc1CC2 2088791 HVCZDEAWAOKYSP-UHFFFAOYSA-N 455.963 5.750 0 50 JKAA Cc1cc(I)ccc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 2145548 KEAMSTILIQYCPB-UHFFFAOYSA-N 465.143 5.033 0 50 JKAA CC(C)(C)c1ccc(OCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1 2597856 GBTVKXCINFCWBZ-UHFFFAOYSA-N 492.044 6.772 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N(C)Cc3cnn(C)c3)c3cc(Br)ccc3n2)cc1 2789153 HJWYKXPINWNAEC-UHFFFAOYSA-N 479.378 5.069 0 50 JKAA COc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc23)c(OC)cc1Cl 2811422 OVDRYJOHIPVOPI-UHFFFAOYSA-N 494.832 5.477 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 2879545 ZYZGYLGGAACLQO-UHFFFAOYSA-N 458.967 5.327 0 50 JKAA O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1ccccc1F 2999885 BIUJCYPDMHLWAH-UHFFFAOYSA-N 492.675 6.144 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl)c1ccccc1 3130895 IXPKOPQQQQAGHH-AWEZNQCLSA-N 470.731 5.118 0 50 JKAA O=C(Nc1ncc(CN2CCC(c3ccccc3)CC2)s1)C(c1ccccc1)c1ccccc1 4398645 FGEISIBKDLVZKG-UHFFFAOYSA-N 467.638 6.293 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3c(F)cccc3Cl)cc2)cc1 6269890 QWYDYSYGIHFCBU-UHFFFAOYSA-N 493.025 5.252 0 50 JKAA O=S(=O)(c1c(F)cccc1F)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12278964 MAPLOLKFQIFWPF-HXUWFJFHSA-N 493.597 5.018 0 50 JKAA O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1Cl 12731910 GMCNHWKFYISKAZ-ZDLGFXPLSA-N 457.269 5.045 0 50 JKAA Cc1ccc(C)c(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3Cc2ccccc2)c1 14542693 DAZIKKNWGDOLHH-UHFFFAOYSA-N 496.655 5.130 0 50 JKAA C[C@H](CCC[C@]1(C)OCC(C)(C)N1[O])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 136475808 VPKXVMQRURBFJA-BRGBRTOGSA-N 472.734 6.905 0 50 JKAA COc1cccc2c1O[C@@H](c1ccc3noc(-c4ccccc4)c3c1)N1N=C(c3ccc(C)cc3)C[C@@H]21 169680742 JZEOTAQBQVGJTH-DHIFEGFHSA-N 487.559 7.054 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)N(c2cccc(O)c2)C(=O)[C@H]13 239328984 JZCAMJGYCFMTGT-RNVDDZJGSA-N 491.628 5.407 0 50 JKAA biogenic COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 239439040 ZJCBLQIKJKIYSO-QPPBQGQZSA-N 453.325 5.755 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(C)C[C@H]1C)Nc1ccc(Br)cc1-2 245226963 UHCQCXZPMIPCEM-AKCHCHLHSA-N 475.456 6.316 0 50 JKAA O=C(O)[C@H]1CS[C@H](c2ccc(F)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241149 ZRCLKMDFVLVSFF-DHIUTWEWSA-N 467.493 5.415 0 50 JKAA COc1ccc(-c2cc(COc3cc(Cl)cc(CC(=O)Nc4cnccc4C)c3)on2)cc1 1875337938 JSUYYWXFTLGYLD-UHFFFAOYSA-N 463.921 5.467 0 50 JKAA CCOc1ccc(Nc2nc(CSc3nnc(-c4ccco4)n3-c3ccccc3)cs2)cc1 645817 TWWCJHPWFSCAHN-UHFFFAOYSA-N 475.599 6.418 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccccc3Cl)o1)N(C(C)=O)c1ccccc1-2 683370 WRBIHZNCIKWYRR-QFIPXVFZSA-N 464.934 5.618 0 50 JKAA COc1ccc(Oc2coc3cc(OC(=O)c4ccc(Br)cc4)ccc3c2=O)cc1 940495 RXEOYBGUWDFXIY-UHFFFAOYSA-N 467.271 5.576 0 50 JKAA biogenic CC[C@@H](C)c1ccc(NC(=S)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 1118330 YCZSHEZUUICXEI-GOSISDBHSA-N 453.633 6.118 0 50 JKAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(Br)c(C)c2)cc1 1121474 PEIIDWGMPHJOHG-UHFFFAOYSA-N 473.392 5.143 0 50 JKAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1 1124045 URTPBJURWPDCAM-UHFFFAOYSA-N 498.402 5.145 0 50 JKAA COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 1159655 WUAHQBJROQODJJ-UHFFFAOYSA-N 465.314 5.087 0 50 JKAA COc1cc(-c2cc(=O)c3cc(OCc4ccccc4Cl)ccc3o2)cc(OC)c1OC 1978124 RXXXKULSJRYSLJ-UHFFFAOYSA-N 452.890 5.718 0 50 JKAA CC(C)(C)CC(C)(C)c1ccc(OP(=O)(O)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1 1995174 CJMDDRXHXPXLMJ-UHFFFAOYSA-N 474.622 8.672 0 50 JKAA CC(C)OC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)c1ccc2c(c1)OCO2 2103455 UGRNSHSKBXXKON-UHFFFAOYSA-N 488.359 5.724 0 50 JKAA Cc1ccc(S(=O)(=O)c2nc(SCC(=O)c3ccc(Cl)cc3)sc2Cl)cc1 2823143 RCMBIGOQQVHVBP-UHFFFAOYSA-N 458.413 5.566 0 50 JKAA CCc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1 2862162 ITSGXVNQSLAHMF-HSZRJFAPSA-N 492.344 6.002 0 50 JKAA CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O 3798537 FAEKWTJYAYMJKF-QHCPKHFHSA-N 452.595 5.220 0 50 JKAA biogenic,fda COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 6925003 UQVBVONTMWGJNX-PXDATVDWSA-N 495.373 5.717 0 50 JKAA Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3cc(C)cc(C)c23)c1 8614295 NUOORINYTBOWMH-UHFFFAOYSA-N 452.510 6.538 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c[nH]c4ccc(Br)cc34)C2=O)cc1C 8959024 CRVICPFMHFAEQY-UFWORHAWSA-N 484.375 5.222 0 50 JKAA COCCCN(Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3)C(=O)c1ccccc1F 11782931 DDGKZBHGLXIZAA-UHFFFAOYSA-N 478.545 5.510 0 50 JKAA COc1ccc(CN2CCC(c3nnc(SCc4cccnc4)n3Cc3ccccc3)CC2)cc1 12152237 SQCXJHURYRPKSD-UHFFFAOYSA-N 485.657 5.402 0 50 JKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(Nc2ccc(-n3nc(C)c(C)c3C)nn2)cc1 13009787 LFWNBTFMDOOHKR-UHFFFAOYSA-N 462.941 5.245 0 50 JKAA COc1ccccc1CCn1c(C)cc(=O)c(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1C 14961159 PGCPMDUNGLXCMD-DEOSSOPVSA-N 458.602 5.126 0 50 JKAA COCCN(Cc1cc2cc3c(cc2nc1-c1ccc(Cl)cc1)CCC3)C(=O)[C@H]1CCCO1 14969755 SIBWEAMJXCSQOJ-RUZDIDTESA-N 464.993 5.198 0 50 JKAA O=C(/C=C/c1cccs1)N1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 15072068 BSCCYPFROCBKLH-FQFCXHBISA-N 485.653 5.311 0 50 JKAA O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 15276454 HXNGFYZLCLPCNU-BVAGGSTKSA-N 466.585 5.485 0 50 JKAA biogenic,in-vitro COc1ccc(OC)c([C@@H]2C[C@](O)(c3ccccc3OC)[C@@H](C)[C@H](c3cc(OC)ccc3OC)N2)c1 43193534 QJHGSBGTDQYCNJ-KCGAKTLNSA-N 493.600 5.029 0 50 JKAA C[C@H](C(=O)c1ccccc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1 101913199 FHUXCSWUJDKAFP-UZQPLGKSSA-N 463.327 5.470 0 50 JKAA CN1C(=O)[C@H](NC(=O)Nc2ccc(OCc3ccccc3)cc2)N=C(c2ccccc2)c2ccccc21 169621118 KXZVUKVPNGSEBP-NDEPHWFRSA-N 490.563 5.227 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(C(=O)OC)cc2)cc1 245242121 ZPLOHGCXGRBBRE-OZXSUGGESA-N 458.514 5.123 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 252695255 XFIWQQAILDPLJC-RYQCGZSFSA-N 475.629 5.702 0 50 JKAA biogenic Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@H](c4ccccc4)c4nc5ccccc5[nH]4)c(C)c3cc12 334160485 FRZNPNNCXKUVML-AREMUKBSSA-N 491.547 5.789 0 50 JKAA O=C1c2ccccc2[C@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1Cc1c[nH]c2ccccc12 334163608 YUECEUKKAWBZDZ-SSEXGKCCSA-N 453.545 7.062 0 50 JKAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1 1875387024 KCFLXQWWKKQMLY-SANMLTNESA-N 494.010 5.791 0 50 JKAA O=C(O)c1cc2cc(S(=O)(=O)N[C@@H](c3ccc(Cl)cc3)c3ccc(C4CC4)cc3)ccc2s1 2325877586 VICNHEVMAUUQIS-XMMPIXPASA-N 498.025 6.198 0 50 JKAA COc1ccc(Oc2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)cc1 992674 OFPBPZFFSNHLTH-HCXPYDJZSA-N 473.528 5.884 0 50 JKAA O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(F)cc2)N1c1cccc(Br)c1 1079179 VJEQRSWRIXUOBI-FQEVSTJZSA-N 450.263 5.444 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(Cl)cc1 1118433 BEDJCWNXQBRAIM-UHFFFAOYSA-N 475.323 6.021 0 50 JKAA CCOC(=O)C1=C[C@@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1ccccc12 1844083 JTMIWUFMGPXKIN-QFIPXVFZSA-N 461.630 5.376 0 50 JKAA C[C@@]12C(=O)N(c3ccc(C(=O)NCc4ccccc4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 2818736 FYQPNPNFZFGUIS-HJKXYGDPSA-N 498.582 5.403 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)/N=c1/[nH]c(-c2ccc(Cl)cc2)cs1 2831888 SMSVJWNJVRXGEP-UHFFFAOYSA-N 453.976 5.174 0 50 JKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(SC)cc2)cc1 2915212 SPTCHXMXJLCVKD-LOSJGSFVSA-N 454.555 5.221 0 50 JKAA COc1ccc(OC)c(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1 2963466 VHGCZSZNZNKDBO-UHFFFAOYSA-N 454.246 6.689 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 2978407 PBZQHMCINZSYCC-UHFFFAOYSA-N 456.995 5.606 0 50 JKAA 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(-c2cccc(F)c2)cn1 3925861 ZBGXUVOIWDMMJE-QHNZEKIYSA-N 492.591 5.630 0 50 JKAA fda O=C(COC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 4017337 MTCLQYPXFARRDD-UHFFFAOYSA-N 485.377 6.210 0 50 JKAA CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OCC 8606622 ADEJAQBPZYUDSQ-HHHXNRCGSA-N 484.556 5.029 0 50 JKAA COC(=O)c1c(NC(=S)Nc2cc(OC)c(Cl)cc2OC)sc2c1CCCCC2 8682665 RPKHVWGDNYSVFX-UHFFFAOYSA-N 455.001 5.283 0 50 JKAA CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccccc3)C2)c1 9495060 HUKHKEAQMQQHFC-QHCPKHFHSA-N 467.978 5.093 0 50 JKAA c1ccc(Cn2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3cccc4cccnc34)CC2)cc1 14956335 FWNOYHFCTVATBB-AREMUKBSSA-N 499.684 5.525 0 50 JKAA Cn1cc(C2(c3cn(C)c4ccccc34)C(=O)Nc3ccc(Br)cc32)c2ccccc21 15016673 UZBPGDGCIOZOEX-UHFFFAOYSA-N 470.370 5.719 0 50 JKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1Cc1ccc2c(c1)OCO2 16361360 NDNGUCHFZGGSLM-QFIPXVFZSA-N 498.293 5.713 0 50 JKAA O=C(NCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 20272111 NYOXUHUPXGFHIB-UHFFFAOYSA-N 490.844 5.519 0 50 JKAA in-vitro CCn1cc(-c2ccn(-c3ccc(NC(=O)c4cc5c(C(F)(F)F)nn(C)c5s4)cc3)n2)c(C)n1 20617049 IZDGRWJGYBWEMB-UHFFFAOYSA-N 499.522 5.283 0 50 JKAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc(C)cc2)[C@@H]3c2ccc(OC)cc2)cc1 21487074 YQWVHAXUEHLAOI-RTSKKLKRSA-N 466.581 6.449 0 50 JKAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2N=CNC2=N3)cc1 25560559 POSKYVRDXNKORP-DNQXCXABSA-N 477.351 5.806 0 50 JKAA CCc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 55041980 ZXXDJNVDCYQJMH-UHFFFAOYSA-N 464.038 5.802 0 50 JKAA O=C(CCCC(=O)[C@@H](C(=O)c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1Cl 100721956 UJPOHLSATRYVQL-DEOSSOPVSA-N 454.353 6.338 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 105368941 XFIWQQAILDPLJC-BLOHFALZSA-N 475.629 5.702 0 50 JKAA biogenic Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@@H]4[C@]5(C)CCC[C@](C)(C(=O)O)[C@@H]5CC[C@@]34C=C2C(C)C)c1 239347305 MRRXYEYSIFOGFP-JAMMAXCTSA-N 489.656 6.010 0 50 JKAA biogenic Cc1ccc(C(=O)Nc2cccc(N3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)c2)cc1 239433023 XCMQQPSOVYKGML-YZWPFYHMSA-N 450.538 5.177 0 50 JKAA CC(=O)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)O)cc1 239439085 ZJYBFWAHBKJZAT-NQPYUKKHSA-N 463.533 5.463 0 50 JKAA CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)CC[C@@]3(C)[C@@H]21 257348701 IAJSDWGKDHVYAI-NGWBZQAZSA-N 458.727 7.464 0 50 JKAA CCOc1ccc(Nc2nnc(SCCc3nc(-c4cccc(Cl)c4)no3)s2)cc1 1875352028 QUFQBRYEVBIJEP-UHFFFAOYSA-N 459.984 5.719 0 50 JKAA Cc1cccc(Cc2sc(NS(=O)(=O)c3c(C)cc(Br)cc3C)nc2C)c1 2325842155 PTTNLBBUKTYQPB-UHFFFAOYSA-N 465.438 5.531 0 50 JKAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@@H]1CN(Cc2ccccc2)C2(CCC2)C1 2325850171 OCHZNPZPFQMWBS-QHCPKHFHSA-N 490.007 5.306 0 50 JKAA O=C(NCCc1ccc(F)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(C2CC(F)(F)C2)c1 2325852778 SGXRXLUXINOIFC-AREMUKBSSA-N 492.541 5.264 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1 991996 QCAXPKCMHCUSTQ-MRXNPFEDSA-N 466.331 5.438 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nnc2-c2cccnc2)cc1 1049848 AZEBUQUNQNTQMM-UHFFFAOYSA-N 495.402 5.466 0 50 JKAA COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(Cl)cc2Cl)c(OC)cc1Cl 1058317 RYFVHKCSANDXJP-LJQANCHMSA-N 494.766 5.183 0 50 JKAA CSc1cccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 1138974 DVARXTUXTOQDLU-UHFFFAOYSA-N 454.617 5.168 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1174601 YDAJOUBLDZFRBK-UHFFFAOYSA-N 496.938 5.755 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 1823222 AOVKBJRWSDNQGE-UHFFFAOYSA-N 480.586 5.449 0 50 JKAA CCCCOCCOC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 2078619 OPHSHQMKHIYLLI-XQOSCOKLSA-N 495.575 5.057 0 50 JKAA COc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1 2225765 FYULTFJRRZPQGQ-UHFFFAOYSA-N 487.021 6.419 0 50 JKAA Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 2755812 IYURNVPFQBXQPQ-UHFFFAOYSA-N 490.489 5.529 0 50 JKAA O=C(Nc1ncn(Cc2c(F)cccc2Cl)n1)c1ccc(COc2ccc3c(c2)CCC3)o1 2795274 JHFIHRLKPOOOGK-UHFFFAOYSA-N 466.900 5.032 0 50 JKAA CCOP(=O)(OCC)[C@H](Nc1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1 2873348 RQVONAMLDKJZSR-KRWDZBQOSA-N 467.127 7.133 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccccc1Cl 2979955 SVHCESMFZRUVNI-UHFFFAOYSA-N 476.772 6.582 0 50 JKAA COc1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 3626679 OVOKOPIOKIKFJI-ONUIUJJFSA-N 487.987 5.268 0 50 JKAA COc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3ccccc3Cl)C2)cc1OC 8768455 RXTNAHMWVRRDAR-OAQYLSRUSA-N 455.341 6.002 0 50 JKAA NC(=O)c1c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)sc2c1CCCCC2 8904562 VQEGECXPHWQXTH-UHFFFAOYSA-N 458.539 5.142 0 50 JKAA CCOC(=O)Nc1ccc(NC(=O)c2ccccc2COc2cc(C)ccc2C(C)C)cc1OC 12413606 KMODKLZKIYNEMK-UHFFFAOYSA-N 476.573 6.527 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 12429162 RABOLEQGBDXTNT-PXXIWUFCSA-N 492.973 6.143 0 50 JKAA O=C(CC1CCCC1)N1CCC[C@@H](COc2ccc(CN3CCN(c4ccccc4)CC3)cc2)C1 14998484 VVJITDCEMPBRTE-HHHXNRCGSA-N 475.677 5.207 0 50 JKAA CCc1c(C)sc(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)c1C(=O)OC 20191524 OLIXFFOKNGFXEV-UHFFFAOYSA-N 463.028 5.421 0 50 JKAA CC(C)c1ccc(OCc2nnc(SCc3csc(-c4ccccc4Cl)n3)n2C)cc1 20550360 MENBACMRYFAUSI-UHFFFAOYSA-N 471.051 6.587 0 50 JKAA CCCCCCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c(O)c2ccccc21 100658296 RAGGOOXUFPYERP-UHFFFAOYSA-N 457.368 5.611 0 50 JKAA CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccccc1C 216474333 CQXDYLCXALMMDS-QEMZJVQQSA-N 485.584 5.645 0 50 JKAA NC(=O)[C@@H]1CC(C2=C3Sc4ccccc4N3CCC2)=C/C(=C2\CCC[n+]3c2sc2ccccc23)C1 223492335 HCYNJYBDTNATRH-UHFFFAOYSA-O 498.697 6.176 0 50 JKAA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(C(F)(F)F)cc3)[C@H]2C(=O)N1Cc1ccccc1 229890407 GHNHHSUJFYEXIG-YPAWHYETSA-N 486.877 5.406 0 50 JKAA CCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 254523600 HDCRAXGDAFODLS-WKYPQMTMSA-N 472.754 8.960 0 50 JKAA COC(=O)C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@]1(C)CC(=O)OC 257349373 NTAQGWHZPYUDNV-IQJWIMQCSA-N 462.715 7.050 0 50 JKAA O=S(=O)(Cn1sc(=Nc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1ccccc1 334157005 JJUVISRHOYFYJC-UHFFFAOYSA-N 476.410 5.582 0 50 JKAA Clc1ccc(OCc2nc(CSc3nc4cc(Br)cnc4[nH]3)cs2)cc1 1875353144 KTJWSQQIYZKTNI-UHFFFAOYSA-N 467.801 5.702 0 50 JKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 865725 ZZSNEPSTXMXURG-WFASDCNBSA-N 476.402 5.756 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccc(Br)cc1 1115462 WFDBOBNEXCOQOA-UHFFFAOYSA-N 451.349 5.067 0 50 JKAA COC(=O)c1sc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)c(C(=O)OC)c1C 1118802 HKKJBWFGXLGZMX-UHFFFAOYSA-N 470.572 5.018 0 50 JKAA CSc1cccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 1127843 POLMCDSRPAOQIL-UHFFFAOYSA-N 475.035 5.513 0 50 JKAA Cc1ccc(/C=C/C(=O)Nc2ccc(-c3ccc(NC(=O)/C=C/c4ccc(C)o4)c(C)c3)cc2C)o1 1140271 FNCPFXIGNJDATE-JOBJLJCHSA-N 480.564 7.077 0 50 JKAA CCc1cc(Br)ccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 1177373 VQNJHVFBMJDRGY-SNDHGLFQSA-N 458.355 5.408 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nnc2-c2ccncc2)cc1 1300428 VXWKQTCPQMNIQF-UHFFFAOYSA-N 493.592 6.161 0 50 JKAA CC(C)(C)C(=O)Nc1ccc2oc(-c3cc(I)ccc3Br)nc2c1 1842667 CJUNDEGHJHBCFV-UHFFFAOYSA-N 499.146 5.847 0 50 JKAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@H]2c1cccc(Br)c1 2255265 PZLAQUPOYSUPAB-PKTZIBPZSA-N 475.321 5.392 0 50 JKAA CC[C@@H](C)c1ccc([C@@H](C)NCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 2789207 IMWLCLLJQJPIAX-HZPDHXFCSA-N 472.452 6.375 0 50 JKAA O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 2865784 ASOBEAXOOCXQNL-UHFFFAOYSA-N 489.910 5.732 0 50 JKAA COc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)[C@H](c3cc4ccc(C)cc4nc3Cl)C2)cc1 4257243 VYFSTDYFKYRZHS-VWLOTQADSA-N 490.390 6.850 0 50 JKAA CCOC(=O)N1CCC(N2CCOc3c(cc(-c4csc5ccccc45)cc3OC)C2)CC1 12039705 ZMGUFBFDIYILJL-UHFFFAOYSA-N 466.603 5.392 0 50 JKAA O=C(c1ccc(N2CCC(NCc3cc4ccccc4[nH]3)CC2)cc1)N1CCc2ccccc2C1 12152876 VMLYLHOWZUJZBH-UHFFFAOYSA-N 464.613 5.125 0 50 JKAA CC[C@@H](COC)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 14976109 FVGYKLBZZDKXAN-UWJYYQICSA-N 489.062 5.405 0 50 JKAA COc1ccc(C(=O)N2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3)CC2)cc1F 15071994 CHISROIRHMFPGC-UHFFFAOYSA-N 468.532 5.373 0 50 JKAA COc1cc(-c2nc3ccccc3s2)cc(Br)c1OCC(=O)c1ccccc1 16400670 METWTSGGBVJUGC-UHFFFAOYSA-N 454.345 5.996 0 50 JKAA O=C(C[C@H](N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(Oc2ccc(Cl)cc2)cc1Cl 22017092 IHNADNHXCSPNST-IBGZPJMESA-N 497.633 6.430 0 50 JKAA CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12 33972280 TXVNNFDXQZFMBQ-PRUVNFMMSA-N 464.993 5.915 0 50 JKAA C[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1)C(=O)c1ccccc1 239173988 PBFCRSFCJUQJSF-JNXIGMILSA-N 481.548 5.188 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@@]34C=Cc5ccc6ccccc6c5[C@@]13C=C4)C2 248334051 KUNXNOHNGRYAIH-DMGPCXHJSA-N 489.619 5.539 0 50 JKAA CC(=O)OC1=C2[C@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@@H](C)OC(C)=O)[C@]2(C)C1 257350626 YUZHMMQYLURHEY-NCZQAVFDSA-N 460.611 5.340 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3C[C@H]3C(c4ccccc4)=NO[C@@]32C(C)=O)C1 257358770 WHYUBUGJFOSDJH-IYKXPTCGSA-N 475.629 5.869 0 50 JKAA CC(C)(C)OC(=O)Nc1ccc2sc(-c3nc(-c4ccc(-c5cc[nH]n5)cc4)no3)cc2c1 1875353203 XPPCNASPGVIEJC-UHFFFAOYSA-N 459.531 6.355 0 50 JKAA Fc1ccc(Oc2ccc(-c3noc(-c4cccc(Cn5ccc(C(F)(F)F)n5)c4)n3)cc2)cc1F 2325878301 KMRHFDWSFJWGSZ-UHFFFAOYSA-N 498.411 6.738 0 50 JKAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(Cl)cc2Cl)NC(=S)N1 675823 SUCVYXHDPQSGAM-INIZCTEOSA-N 471.207 5.187 0 50 JKAA COc1ccccc1CNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 758043 HENXQOKCVPTWBA-UHFFFAOYSA-N 486.593 5.021 0 50 JKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc(I)cc3)cc12 799436 IMOYCLVZPZPVOF-UHFFFAOYSA-N 459.312 5.252 0 50 JKAA Cc1ccccc1CN(c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)S(C)(=O)=O 1131257 VGBDXBAEBQZPGM-UHFFFAOYSA-N 496.938 5.886 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccc(C)cc2)cc1 1142763 UIWVHIMBHARSGC-UHFFFAOYSA-N 454.617 5.168 0 50 JKAA Cn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 1145989 CXRQFAHUFSCQNG-UHFFFAOYSA-N 461.296 5.539 0 50 JKAA O=C(Nc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)[C@@H]1COc2ccccc2O1 1163067 VTOFCDWDGAKMGB-NDEPHWFRSA-N 478.548 5.308 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1C 1182743 YNPOHTTXJHWXLA-UHFFFAOYSA-N 468.538 5.487 0 50 JKAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)c1C 1779489 WDIAVXDRWWHFRP-UHFFFAOYSA-N 498.388 5.197 0 50 JKAA Cc1ccc2oc(-c3cccc(NC(=O)c4cccc(I)c4)c3C)nc2c1 2068752 WVYPPCCKXIBQEW-UHFFFAOYSA-N 468.294 5.969 0 50 JKAA COc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OS(=O)(=O)c1ccccc1 2823690 ILAGEHAYJXOTOV-CJLVFECKSA-N 491.565 5.105 0 50 JKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cccc(NC(=O)c2ccccc2Cl)c1 2987587 ILNCIEYQYNXCBM-UHFFFAOYSA-N 484.166 6.570 0 50 JKAA Clc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 8426683 KQJPJYYQRQZVAG-XZOQPEGZSA-N 481.770 6.451 0 50 JKAA CC[C@H](C(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1 8456194 AARXPHLIDNKKDY-YMPIYDPWSA-N 452.620 5.066 0 50 JKAA CC(C)[C@@H]1O[C@@H](c2cccc(NS(=O)(=O)c3ccc4oc5ccccc5c4c3)c2)OCC1(C)C 8846632 OOUBYIWGJMJZGH-UIOOFZCWSA-N 479.598 6.483 0 50 JKAA CCOc1cc(OCC)c(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 9295936 CVIAETDPPHYGCU-ZDLGFXPLSA-N 482.783 6.141 0 50 JKAA COc1cc(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc(OC)c1O 9354949 SJRKOTAQYRWPTE-UHFFFAOYSA-N 480.589 7.285 0 50 JKAA COc1ccc(/C=C/C(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@@H]3CCOC3)C2)cc1 12002844 HKAYQDSHPXMDHM-XJCKULRNSA-N 499.607 5.520 0 50 JKAA CCSc1nnc(NC(=O)CSc2nc(C)c(Cc3cc(Cl)ccc3Cl)s2)s1 12273964 LAJSQYIHYLVURB-UHFFFAOYSA-N 491.516 6.043 0 50 JKAA COc1cccc(C2=NN(c3nc(-c4cccs4)cc(C(F)(F)F)n3)[C@@](O)(C(F)(F)F)C2)c1 13642983 BOHGHZXAKPODDK-SFHVURJKSA-N 488.413 5.098 0 50 JKAA COc1cc(CN(Cc2ccccn2)S(=O)(=O)c2cccs2)ccc1OC1CCCCCC1 14888505 BUIVYCVRZXQXCK-UHFFFAOYSA-N 486.659 5.644 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N[C@@H](c1ccccc1)c1ccncc1 14995602 FRJRDFBRZUCSHA-JDXGNMNLSA-N 481.571 5.452 0 50 JKAA Cc1cc(C(=O)N2CCOc3c(cc(-c4cccs4)cc3O[C@@H]3CCc4ccccc43)C2)n(C)n1 15006953 PCBRQBBCKYLIMC-XMMPIXPASA-N 485.609 5.558 0 50 JKAA COc1ccccc1/C=C/C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccccc2OC)C1 22019108 NEGRSUCJPFFPPQ-BWSGXRDBSA-N 453.369 7.031 0 50 JKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2Cl)cc1 25572927 IKNGCLVDSDMZOW-IFMALSPDSA-N 457.730 6.484 0 50 JKAA Clc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 25575330 OQXNSTALAGJTOP-XZOQPEGZSA-N 481.770 6.451 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1 239297054 DQRWNVQUCUAZIB-RVYFHNIYSA-N 464.627 7.825 0 50 JKAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)c2sc3ccccc3c2Cl)CC1 241121812 JEBMSSKARJGRIT-UIFIKXQLSA-N 488.097 5.271 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC)c(OC)c2)cc1 245309652 DUGKMAKMHUMURC-NVQXNPDNSA-N 493.401 6.271 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@H]2[C@@H](C)OC(C)=O)C1 257356215 GWROZCCWWHOXLM-CXIYOISLSA-N 462.627 5.070 0 50 JKAA CCOc1cc(C(=O)N2CCC[C@@H]2c2nc(-c3ccc(F)cc3)no2)cc(OCC)c1OCC 263617833 PYOXNDKTANVQLE-LJQANCHMSA-N 469.513 5.049 0 50 JKAA O=c1c(NCc2ccc(Cl)cc2)c(Cl)cnn1Cc1ncc(C(F)(F)F)cc1Cl 263639766 ICJRRDYFRNPPEO-UHFFFAOYSA-N 463.674 5.278 0 50 JKAA CSc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc1 409415389 DVLAJMFVXGPHFC-DEOSSOPVSA-N 459.615 6.259 0 50 JKAA O=C(NCCc1c[nH]c2ccc(Br)cc12)c1ccc2oc(Cc3ccccc3)nc2c1 1775985665 NPOFGVACSGQDBX-UHFFFAOYSA-N 474.358 5.635 0 50 JKAA Cc1ccc(Cn2ccc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3ccccc3)N4)n2)cc1 647475 IYIDQLZZHFJGNV-FPOVZHCZSA-N 480.494 5.349 0 50 JKAA Cc1ccccc1OCC(=O)Nc1ccccc1-c1ccccc1NC(=O)COc1ccccc1C 671455 OFOZKSSUGYERJQ-UHFFFAOYSA-N 480.564 6.005 0 50 JKAA CN(C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)C1CCCCC1 1002796 TXPMSKNJEMNYIZ-AEFFLSMTSA-N 485.348 5.711 0 50 JKAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NC1CCCCCC1 1112605 KPXOKHHZRDZTDM-UHFFFAOYSA-N 488.959 5.393 0 50 JKAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc(Cl)cc1 1161418 YHDAFGPTNGJPOR-UHFFFAOYSA-N 491.805 5.248 0 50 JKAA COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 1476603 FHHDGLRXVMUHHV-UHFFFAOYSA-N 479.993 5.339 0 50 JKAA COc1ccc(OC)c(NC(=O)COc2ccc3c(=O)c(Oc4cc(C)cc(C)c4)coc3c2)c1 1790961 NQZHKEIFKJIXIH-UHFFFAOYSA-N 475.497 5.237 0 50 JKAA COc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1832813 XNYVZZBBYNOVQL-UHFFFAOYSA-N 457.643 7.150 0 50 JKAA Cc1c(OC(=O)c2ccccc2Br)cccc1OC(=O)c1ccccc1Br 1866159 CKLCBBULZAGNJO-UHFFFAOYSA-N 490.147 5.958 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)c3ccccc3n2)cc1C 2081337 BWMGNCRCFGTNLU-UHFFFAOYSA-N 485.612 8.048 0 50 JKAA COC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12 2106500 NIZPBDXTUNMMNL-UHFFFAOYSA-N 494.623 5.498 0 50 JKAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)c3ccc(-c4ccccc4)cc3)ccc12 2294293 TVRNAOZVTXBHAW-UHFFFAOYSA-N 460.529 6.621 0 50 JKAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)COc1ccc(Cl)cc1Cl 2306242 NPCMBLDHIRQNKU-SANMLTNESA-N 454.397 6.894 0 50 JKAA Cc1ccc(C(C)C)c(OCc2ccc(C(=O)Nc3ccc(Br)cc3C(F)(F)F)o2)c1 2753943 QUJNRXUEJWTSCL-UHFFFAOYSA-N 496.323 7.324 0 50 JKAA Cc1c(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)oc2ccccc12 2810312 CKQMPGKTZHETTN-UHFFFAOYSA-N 461.930 6.330 0 50 JKAA Cc1ccc(C)c(S(=O)(=O)Oc2c(Br)cc(Br)cc2Br)c1 2831642 UAPLNWJJYZBFSU-UHFFFAOYSA-N 499.018 5.359 0 50 JKAA Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1NC(=O)c1ccc(-c2ccccc2)cc1 2937722 WRMJHGMCEZADOW-UHFFFAOYSA-N 482.583 7.834 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)c1 2997423 NGGOTILGIFALHB-UHFFFAOYSA-N 471.604 5.133 0 50 JKAA Oc1cccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccccc3Br)[nH]2)c1 6028401 IDWCZBBMEMBWQK-UHFFFAOYSA-N 470.164 6.641 0 50 JKAA c1ccc(Cn2c(SCc3cccnc3)nnc2C2CCN(Cc3ccsc3)CC2)cc1 11913514 HOXOMDBGTIZLIT-UHFFFAOYSA-N 461.660 5.455 0 50 JKAA CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc7ccccc7c6)nc5c4)nc3c2)CC1 13652039 FJXFKDPHPUCTJZ-UHFFFAOYSA-N 458.569 5.678 0 50 JKAA CC[C@](C)(c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C)N1CCOCC1 15636770 GMJLQLFCHOSSHX-WJDMYHFGSA-N 452.430 5.238 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc(-c3ccccc3)nc12 20295500 MXJSASXEDSSFBF-UHFFFAOYSA-N 459.952 5.965 0 50 JKAA CCOc1ccccc1CN(C)Cc1nnc(SCc2ccccc2C)n1C[C@H]1CCCO1 55072950 VYGAFAZEHZFZJV-HSZRJFAPSA-N 466.651 5.089 0 50 JKAA CCCSc1ccccc1N1CCN(CCCCn2c(=S)[nH]c3ccccc3c2=O)CC1 96027690 ZGQOQEZWZCOLBI-UHFFFAOYSA-N 468.692 5.164 0 50 JKAA CCn1c2ccccc2c2cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)ccc21 169815842 QPVCCDIPVRCJFC-UHFFFAOYSA-N 453.661 5.192 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(=O)O[C@H]2C[C@@]3(C(C)C)CC[C@@]2(C)O3)cc1 221672834 YXOIJWVOPLUIGT-ICDZXHCJSA-N 457.592 5.059 0 50 JKAA CCOC(=O)COc1ccccc1-c1cc(-c2ccccc2)c2cc(Br)ccc2n1 242178821 XBCNQGNXFUWMKO-UHFFFAOYSA-N 462.343 6.273 0 50 JKAA O=C(C1[C@H]2CCCC[C@H]12)N(CCN(C(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1ccccc1)c1ccccc1 252427816 HBCYPGZSUKDUQV-YYDZWWTMSA-N 456.630 5.925 0 50 JKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)c5ccc(Br)o5)CC[C@@]43C)[C@H]1CCC2=O 254625978 AEFCGVLOWYXNQU-DOFHAFKLSA-N 463.412 6.179 0 50 JKAA CC(=O)O[C@@H]1[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 257350748 ZXMOVNUGIHNXOB-FRBDYJFDSA-N 488.753 7.581 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@@H]1[C@H]3CC[C@@H]([C@@H](C)CCC(=O)O)[C@@]3(C)CC[C@H]12 257358974 XSDQBBRWWRPKEO-AVABVSLLSA-N 476.654 5.620 0 50 JKAA CCOc1ccc([C@@H]2C[C@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(OCC)c(F)c2)cc1 1775964945 NASXFFMZELCOEU-IZZNHLLZSA-N 499.586 5.896 0 50 JKAA CC1(C)CN(c2ccnc(C(F)(F)F)n2)CC[C@@H]1NC(=O)C[C@@H]1CCC[C@@H]2CCCC[C@@H]21 1875337787 FUBJZSZHDONIRD-VJANTYMQSA-N 452.565 5.213 0 50 JKAA C[C@H]1[C@H](C)CCC[C@H]1N(Cc1c(F)cccc1Cl)C(=O)c1nc(N(C)C)ncc1Br 1875346857 NUVNYWRPAULPEW-BIENJYKASA-N 497.840 5.565 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1Br 830107 DLUGDAFNSNAROU-UHFFFAOYSA-N 453.336 5.661 0 50 JKAA O=C(NCc1ccccc1)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 867038 JJHPSTVVFGLXMB-CVEARBPZSA-N 469.294 5.780 0 50 JKAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 1113595 MSVQFHDHNXPVIY-UHFFFAOYSA-N 464.587 5.374 0 50 JKAA CCOc1ccc(-c2c3c(nc4sc(C(=O)Nc5nccs5)c(N)c24)CCCC3)cc1 1114159 ALDNQERZXYNWFQ-UHFFFAOYSA-N 450.589 5.532 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(Cl)c(Cl)c1 1171194 LFBAPUBCEPCDPW-UHFFFAOYSA-N 454.357 5.208 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 1254510 TVFYVAIAGVMNTB-UHFFFAOYSA-N 457.889 5.048 0 50 JKAA COc1cccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)C(F)(F)F)c3ccccc3)C[C@@H]2C)c1 2283894 ZBSOAMUUKLTTRT-SBUREZEXSA-N 468.475 5.771 0 50 JKAA COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)n2C)cc1 2840733 NRZVCMDYOKPTEM-UHFFFAOYSA-N 489.439 5.031 0 50 JKAA Cc1ccc(NC(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCOCC2)cc1Cl 2874361 KWZHSRGJZJDHSH-UHFFFAOYSA-N 455.967 5.051 0 50 JKAA O=C(Oc1ccccc1OC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 2937732 NHGRGWCEXXHBKQ-UHFFFAOYSA-N 470.524 7.459 0 50 JKAA CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1 3961851 SIFNOOUKXBRGGB-AREMUKBSSA-N 458.646 5.852 0 50 JKAA CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 8606566 NUCXVJZXJIIXHI-MHZLTWQESA-N 469.541 5.325 0 50 JKAA aggregator CCOc1cc(C(=O)NC(=S)Nc2ccc3c(c2)oc2ccccc23)cc(OCC)c1OCC 9667790 YYUCYYOPWBPAEH-UHFFFAOYSA-N 478.570 5.909 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1c[nH]nc1-c1ccc(F)cc1)CC2 11784789 HBMQYOUOBUQHNH-AREMUKBSSA-N 486.635 5.446 0 50 JKAA COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 12420570 VVNRXHLRZKJTDX-IEXUWNMDSA-N 463.405 5.309 0 50 JKAA biogenic,in-vitro Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@H]4CCCN5CCCC[C@H]45)c3n2)cc1 12461954 CEBFMSUINKFTEF-WIYYLYMNSA-N 472.511 5.145 0 50 JKAA CCN(CC)[C@H]1CCN(C(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@@H](c2ccsc2)C3)C1 15071611 NIHSEULIUQLAAT-NBGIEHNGSA-N 493.698 5.153 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 19771266 NKPARCVBONESBN-HKBQPEDESA-N 482.023 7.076 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Br)cc2)cc1 25572768 DNQOLODTQJBQDS-RBBKRZOGSA-N 457.730 6.484 0 50 JKAA COc1ccccc1N[C@H](NC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 100717131 CAVYSPUIATUHGM-DYQSUWPFSA-N 460.616 5.511 0 50 JKAA CCOc1cccc2cc([C@@H]3CC(c4ccc(OC)cc4OC)=NN3C(C)=O)c(Cl)nc12 170618366 MAGFCDQFACUUQM-FQEVSTJZSA-N 453.926 5.002 0 50 JKAA O=C1CN(C(=O)c2ccccc2Cl)[C@H](c2ccc(Cl)cc2)c2cc(Br)ccc2N1 253429822 UVRLTZNJCOURMA-OAQYLSRUSA-N 490.184 5.940 0 50 JKAA CC[C@H](CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 257349427 OBDWLCLHGLNWSF-MYPOPTHUSA-N 456.755 8.740 0 50 JKAA O=[S@](O)(=Nc1nc2ccccc2nc1-[n+]1ccc([C@H]2CC=CCC2)cc1)c1ccc(Cl)cc1 334157370 RMFHRZSUCQNFFT-SFHVURJKSA-O 477.997 6.015 0 50 JKAA COc1cccc([C@@H](CNC(=O)c2ccc(Nc3cccnc3)cc2)c2c[nH]c3ccccc23)c1OC 1875325484 YYSPVAZBXHNURL-AREMUKBSSA-N 492.579 5.886 0 50 JKAA O=C(c1ccc(NC[C@H]2CC3c4ccccc4C2c2ccccc23)nc1)N1CCc2ccccc21 1875352397 FOQXPPUUOVJEFF-QUJYOHPXSA-N 457.577 5.994 0 50 JKAA COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1 598509 YDBCEBYHYKAFRX-UHFFFAOYSA-N 497.599 5.033 0 50 JKAA biogenic,in-vitro O=C(COC(=O)c1ccccc1C(=O)OCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 652799 VMNOYZPLWLJWJQ-UHFFFAOYSA-N 471.292 5.073 0 50 JKAA COC(=O)c1ccc2nc(Cc3ccc(Cc4nc5ccc(C(=O)OC)cc5s4)o3)sc2c1 1079817 ODCKCKMPDHAMTC-UHFFFAOYSA-N 478.551 5.254 0 50 JKAA O=S(=O)(Nc1ccc(Oc2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1 1113176 CLDGFLIVALWTKH-UHFFFAOYSA-N 480.567 5.081 0 50 JKAA Cc1cc(I)ccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 1145752 CRJWJGVVIIKATD-UHFFFAOYSA-N 496.757 5.640 0 50 JKAA COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1 1156971 CEZHQNPNOCEGTH-UHFFFAOYSA-N 470.266 5.360 0 50 JKAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 1168176 ZLADNFWNNBVBMK-UHFFFAOYSA-N 469.777 5.481 0 50 JKAA CCc1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 1186052 GUROWAFSXHPFKO-UHFFFAOYSA-N 463.386 5.390 0 50 JKAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 1193971 YBKIBASMFRRYSN-UHFFFAOYSA-N 485.392 5.981 0 50 JKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c3cccc(C)c3n2)cc1 2079357 MRFAYLZMHLOEQX-UHFFFAOYSA-N 471.556 7.225 0 50 JKAA COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cccc(C)c3n2)cc1 2079496 MAPRPMPQUVRSDY-UHFFFAOYSA-N 490.353 6.021 0 50 JKAA O=C(NCc1cccc(CNC(=O)c2c(Cl)cccc2Cl)c1)c1c(Cl)cccc1Cl 2114659 FARMNFHLOATLFA-UHFFFAOYSA-N 482.194 6.160 0 50 JKAA O=C(COc1cccc2ccccc12)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 2507758 BTVIQRQOBPUIEZ-UHFFFAOYSA-N 470.594 5.728 0 50 JKAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)n1C 2835374 AFOUUUKRDLZLOC-UHFFFAOYSA-N 458.543 5.333 0 50 JKAA COc1cc2c(-c3ccccc3O)nc3c(c(Cc4ccccc4)nn3-c3ccccc3)c2cc1OC 2878829 MAVSKNWQQPYXKN-UHFFFAOYSA-N 487.559 6.554 0 50 JKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 2979270 LVPHQURBSKTEBI-UHFFFAOYSA-N 482.911 5.577 0 50 JKAA O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br)N1CCCCCC1 8397586 RKELCTYEILUAIP-UHFFFAOYSA-N 473.318 5.255 0 50 JKAA Cc1ccc(C)c(CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c1 9170299 KRAWWJQEAZWVJA-UHFFFAOYSA-N 451.389 6.057 0 50 JKAA COc1ccccc1/C=C/CN1CCC(O)(c2ccc3oc(C(=O)N4CCCCC4)cc3c2)CC1 11966821 QQENMBZXMRSAGH-VQHVLOKHSA-N 474.601 5.064 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cccc(F)c3F)cnc2n1CC(C)C 14542238 GBTNAMFWOPUXGH-UHFFFAOYSA-N 482.487 5.215 0 50 JKAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCc1csc(-c2cccs2)n1 15067384 REYVNUWKBZDOAK-JOCHJYFZSA-N 461.612 5.124 0 50 JKAA CC(=O)Nc1c2ccc(c1Br)CCCCCCC1CCC(CCCCCC2)CC1 25667870 AWXFZTPKGCHALH-UHFFFAOYSA-N 462.516 8.214 0 50 JKAA Cc1ccc(C2=NN(C(=O)CSC(=S)N3CCSCC3)[C@H](c3ccccc3)C2)cc1C 38244954 KELPEOJOZLEIRI-QFIPXVFZSA-N 469.701 5.048 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1ccccc1Br 136169694 ZSNSUJOGBHDYGJ-PCCBWWKXSA-N 483.749 5.154 0 50 JKAA Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc(O)c([N+](=O)[O-])c3)C2)c(O)o1 138426433 LGBCFHYSDCJQRR-IBGZPJMESA-N 492.431 5.644 0 50 JKAA COCc1c(C(=O)N2CCCC[C@@H]2c2cccnc2)c(=O)cc(C)n1Cc1cccc2ccccc12 299768215 IKTLSGLPPPGCCM-AREMUKBSSA-N 481.596 5.267 0 50 JKAA COc1ccc(CN2C(=O)C=C[C@@H]2c2c(-c3ccc4ccccc4c3)n(C)c3ccccc23)cc1 334163602 YSKQRNRHWZANJT-MUUNZHRXSA-N 458.561 6.647 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CN2C(C)=O)[C@@H]4C)C1 1772492110 XBYGONLLFUVZNC-DRQZTRMISA-N 499.736 6.197 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)Nc2ccc(C(C)C)c(C)c2)cc1F 1775973777 FQBSDFKGQWNXCG-FTJBHMTQSA-N 497.614 7.251 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)Nc2ccc(C)cc2)cc1F 1775974630 YFCYKNHHDKTWDB-XZOQPEGZSA-N 455.533 6.128 0 50 JKAA Cc1ccc2c(c1)[C@H](n1cc([C@@H](C)NC(=O)c3ccc(-n4ncc5ccccc54)cc3)nn1)CCC2 2325852873 WXVSAVSIUSCBIR-PIIWDFAUSA-N 476.584 5.342 0 50 JKAA COc1ccc(OC)c(-c2nc3[nH]nc(Cc4ccccc4)c3c3cc(OC)c(OC)cc23)c1 690011 PDMROXWDLAONIH-UHFFFAOYSA-N 455.514 5.403 0 50 JKAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2ccc(OC)cc2)n1-c1ccccc1 1066478 SJBKZYXOBJUWTJ-UHFFFAOYSA-N 489.597 5.537 0 50 JKAA CCc1cccc(-n2cc(C3CCN(C(=O)OC(C)(C)C)CC3)c(C(=O)Nc3ccc(F)cc3)n2)c1 1068561 CQYRXHUXCLFFRE-UHFFFAOYSA-N 492.595 5.941 0 50 JKAA Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1Cl 1129981 IEGIYZPELXCLMJ-UHFFFAOYSA-N 461.296 5.539 0 50 JKAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1)c1ccccc1 1170120 GQKLAWMXZXVDFV-UHFFFAOYSA-N 486.593 5.484 0 50 JKAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 1176009 SYOFVBNRYDYFQR-UHFFFAOYSA-N 483.804 5.476 0 50 JKAA C[C@@H]1C[C@H](N(C(=O)c2ccc(Cl)cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 1179745 KGYWRBHKJVRKEV-CLOONOSVSA-N 470.956 6.760 0 50 JKAA Cc1cccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)c1 1182503 QZJCQQXCVVTYSB-NRFANRHFSA-N 459.958 5.683 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2Cl)c2ccc(C)cc2)cc1 1201573 SXTPHSHTGOVCKJ-UHFFFAOYSA-N 495.453 5.858 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OCC)c1OCC 1212495 VQOJFGFKIVFMDH-UHFFFAOYSA-N 479.964 6.332 0 50 JKAA in-vitro CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(Br)c2)sc2c1CCCC2 1807911 CPOSLSVVCILFRT-PKNBQFBNSA-N 464.381 5.227 0 50 JKAA CC[C@@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C(N)=O)C1 2085661 VAPDNFWQOLJRJS-GFCCVEGCSA-N 455.407 5.466 0 50 JKAA Cc1cc(Cl)ccc1OCc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)o1 2802371 UVFQBGJCUJAPOA-UHFFFAOYSA-N 456.893 5.264 0 50 JKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 2857702 KPKFIRKIWCBIOC-UHFFFAOYSA-N 482.911 5.577 0 50 JKAA Cc1ccc(CSCCNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 2937465 GNCADVLBDPDDRF-UHFFFAOYSA-N 496.698 5.241 0 50 JKAA Cn1c(SCc2ccccc2Cl)nnc1-c1ccc(NC(=O)c2cccc3ccccc23)cc1 2968865 FPMMPQZAWRASDB-UHFFFAOYSA-N 485.012 6.833 0 50 JKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccc(Br)c1 2980929 IPAYQXYYLLSPRC-UHFFFAOYSA-N 488.794 5.482 0 50 JKAA CC(C)CCOC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 4017279 YEEGQAOMHDUUER-ATEVHTGXSA-N 465.549 5.286 0 50 JKAA CCCCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1 6266825 WVQNEZZPZOMJEE-UHFFFAOYSA-N 459.571 5.631 0 50 JKAA FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1 11679877 ZTFBIUXIQYRUNT-MDWZMJQESA-N 468.479 6.057 0 50 JKAA investigational Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12372262 LLNSDKFCQMVBSO-UHFFFAOYSA-N 457.977 5.169 0 50 JKAA CC(C)Cn1cc(C(=O)N[C@@H](C)c2cccc3ccccc23)c(=O)c(C(=O)N2CCCCCC2)c1 12512782 WTPYZUJHKRXLIA-NRFANRHFSA-N 473.617 5.165 0 50 JKAA CCc1c(C(=O)N2CCC[C@H](c3ccccc3)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 12571165 ZYPPOJHRWKTSEZ-DEOSSOPVSA-N 458.602 5.186 0 50 JKAA O=C(CC[C@H]1CCCN(C(=O)CSc2ccccc2)C1)Nc1ccc(C(F)(F)F)cc1 12592882 AROZQOUMBBRMSL-QGZVFWFLSA-N 450.526 5.455 0 50 JKAA O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3cccc(Cl)c3)nc2-c2ccccc2)cc1 13810051 WFNVNUGZYITFMT-UHFFFAOYSA-N 452.916 7.434 0 50 JKAA COC(=O)c1c(NC(=S)N2CCC(Cc3ccccc3)CC2)sc2c1CCCCCC2 20220633 MWTXXKFGRRQFRV-UHFFFAOYSA-N 456.677 5.845 0 50 JKAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 20568965 UVYGFPHZEFMPBH-LBPRGKRZSA-N 497.853 5.011 0 50 JKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(OC(F)F)c(OC)c4)nc32)cc1 20604700 BHPJMQHXYODEEO-UHFFFAOYSA-N 479.405 6.033 0 50 JKAA O=C(C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 22216001 VRMVTCCTRBZYQL-SZPZYZBQSA-N 486.593 5.011 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccc(Cl)cc4[C@H]3C2)cc1 36352129 JIJGXPKBVJHJFQ-GGAORHGYSA-N 459.760 6.898 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)cc2OC)c1 100739053 YUEGJOSXKWCRCE-DHLKQENFSA-N 450.922 5.608 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 239402663 QXIWDZXAPXEWQI-GGAORHGYSA-N 459.760 6.898 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1OC 245228950 JMPRRAWSRFITND-KCWPFWIISA-N 497.422 7.376 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC)c(OC)c2)cc1 245380239 UQVBVONTMWGJNX-OFVILXPXSA-N 495.373 5.717 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)O1 253499794 NNRLQJLRICHBII-AADCLROESA-N 499.736 6.412 0 50 JKAA biogenic Brc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1cccnc1 1857796594 PUACPPHDXZHZKQ-UHFFFAOYSA-N 466.382 6.548 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)N2Cc3ccccc3C2)cc1Cl 1857799875 KSADMKXYEBORRE-GOTSBHOMSA-N 469.972 5.847 0 50 JKAA O=C(Nc1nnc(-c2ccc(Oc3ccc(Br)cc3)cc2)s1)c1cccs1 1857800704 QKUFVINRPMNEHV-UHFFFAOYSA-N 458.362 6.074 0 50 JKAA O=C(NS(=O)(=O)c1ccc(OC2CC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)s1 1875343715 RXFMLJMTDASPAW-UHFFFAOYSA-N 468.383 5.382 0 50 JKAA COc1cccc([C@H]2[C@H](C(=O)N(CC3CC3)c3ccc(Cl)c(Cl)c3)CC(=O)N2C2CC2)c1 1875346846 NRJOKIFUWJHNIS-YKSBVNFPSA-N 473.400 5.497 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 681654 CBGUCVPMFYHJAA-IRXDYDNUSA-N 499.718 6.212 0 50 JKAA Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1 1129271 DTQKVENIEZDSBC-UHFFFAOYSA-N 481.581 5.222 0 50 JKAA COc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 1135826 DZXXBMYVRSMSNW-UHFFFAOYSA-N 477.520 5.487 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccccc1 1232187 WTWVBKSPLGTEGC-SFHVURJKSA-N 452.794 5.253 0 50 JKAA CCC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C(N)=O)C1 2081392 NYSIAFZJZIPWJI-IBGZPJMESA-N 497.664 6.836 0 50 JKAA COc1ccc(OCC(=O)OCC(C)(C)NC(=O)N2c3ccccc3Sc3ccccc32)cc1 2200098 BHTQRRCSQVTXFX-UHFFFAOYSA-N 478.570 5.408 0 50 JKAA Cc1nn(C(=O)COc2c(F)c(F)c(F)c(F)c2F)c(C)c1Sc1ccc(Cl)cc1 2597213 JOPYUISXRKATKM-UHFFFAOYSA-N 462.827 5.719 0 50 JKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 2810284 NYSGYQNEYZVJOW-UHFFFAOYSA-N 484.408 6.799 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1[C@@H](C)Oc1ccccc1 2840637 DNPLNGRGSMHHNK-CYBMUJFWSA-N 479.375 5.070 0 50 JKAA CCc1cccc(C)c1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)n1C 2859244 HPOGCIRVHHLONM-UHFFFAOYSA-N 493.460 5.735 0 50 JKAA CC(=O)Nc1ccc(Br)cc1-c1nc2ccccc2nc1OCc1ccc(Cl)cc1 2861368 FGLQCRXRAMYOQE-UHFFFAOYSA-N 482.765 6.250 0 50 JKAA O=C(COc1ccc2ccccc2c1Br)Nc1cc(C(F)(F)F)ccc1Cl 2862779 NBGHFJKGNBUQTA-UHFFFAOYSA-N 458.661 6.292 0 50 JKAA CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(C(C)(C)C)cc1Br 2875651 BEQWIIHTVYDMDS-UHFFFAOYSA-N 486.410 5.613 0 50 JKAA O=C(Nc1cc(Br)ccc1O)c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 2879531 QGXCCVKYYBLXSP-SWLSCSKDSA-N 487.301 5.325 0 50 JKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccc(Br)c1 2982213 RBKNYGTWCSSMEV-UHFFFAOYSA-N 452.805 5.220 0 50 JKAA Cc1ccc(-c2nc3cc(NC(=O)c4ccccc4I)ccc3o2)cc1Cl 2984604 HAJLRARFXQYYMR-UHFFFAOYSA-N 488.712 6.314 0 50 JKAA C[C@@H]1CCO[P@](=O)([C@H](Nc2ccc(Br)cc2)c2ccc(Br)cc2)O1 3877396 BOVVATZIAPROOQ-LXIJGPRFSA-N 475.117 6.341 0 50 JKAA O[C@]1(c2ccc(Br)cc2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2 4531413 VOKMVWIOJGOVLC-FQEVSTJZSA-N 454.310 5.118 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(CC3CCCCC3)CC2)c1 12079492 DEVDPQFCFCDYQY-XMMPIXPASA-N 470.683 5.307 0 50 JKAA COc1ccc2cc([C@@H](C)N3C(=O)CC[C@H]3CCNCCOc3ccc(F)cc3)ccc2c1 12099525 OQJZEATXYIUCLL-DVECYGJZSA-N 450.554 5.098 0 50 JKAA COc1ccccc1CN1CCC(c2nc(-c3ccncc3)ncc2-c2cccc(C)c2)CC1 12148817 QPKGMVKWQUACCX-UHFFFAOYSA-N 450.586 5.902 0 50 JKAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5ccccc5)CC4)ccc3o2)cc1 12456826 RDHHCYZMJNCSKR-UHFFFAOYSA-N 456.542 5.177 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)c2cc(CC(C)C)on2)C1 14988841 JXXKQNLVBVOAAI-QFIPXVFZSA-N 481.600 5.720 0 50 JKAA CC(C)(C)Oc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 15809801 PAFSELQEYJTCCG-HXUWFJFHSA-N 473.569 5.788 0 50 JKAA Nc1nc(SCc2ccc(Br)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3 19884150 ADMLWAASDYXPNY-UHFFFAOYSA-N 497.487 5.887 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc21 20603380 SJZGHQKOHXECOW-UHFFFAOYSA-N 473.476 5.536 0 50 JKAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 20616030 LMFPBWMWQQKLLU-UHFFFAOYSA-N 483.519 5.921 0 50 JKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)c1 20617738 YFLAVOXZCVWPRH-UHFFFAOYSA-N 499.340 5.269 0 50 JKAA COc1ccccc1/C=C/C1=NN(c2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccccc2OC)C1 22019114 SCGZRLNUPWUDLH-UFSNDUKISA-N 486.921 7.397 0 50 JKAA COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc(C)c4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 101895203 NRSQKHRONUZYCC-WPUBFDFZSA-N 477.560 5.436 0 50 JKAA CSc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CCC(C)C)cc1 263584979 CQQYLBJRWMRLKG-DEOSSOPVSA-N 459.615 5.610 0 50 JKAA biogenic CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C 409413023 BNSKYFUGMLMCLM-OKVGEZFCSA-N 486.737 7.145 0 50 JKAA Cc1cccc(N2C[C@H](c3nc4ccccc4n3CCN(c3ccccc3)C(C)C)CC2=O)c1C 1772491140 AKHNSTFSWVYPNM-XMMPIXPASA-N 466.629 6.089 0 50 JKAA O=C(NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1cc2ccc(Cl)cc2s1 1775942411 JVMJNOMXGMHLSE-FQEVSTJZSA-N 460.986 5.724 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1 1848443563 CVKZWRTYHCDWTE-OIBPZZIESA-N 472.666 5.544 0 50 JKAA C[C@@H](NC(=O)Nc1ccc2nc(Cc3ccccc3)oc2c1)c1nc(-c2cccc(F)c2)no1 1875280273 LURUECNFGFQJQO-OAHLLOKOSA-N 457.465 5.490 0 50 JKAA Cc1nc(C(C)(C)C)[nH]c(=N[C@@H]2CCC[C@@H]3CN(C(=O)C(C)(C)C4CCCCC4)C[C@H]32)c1C 1875338078 NDOBBDABIIVDNA-YMPZKCBVSA-N 454.703 5.458 0 50 JKAA CCOc1cc(C(=O)N[C@@](CC)(C(=O)O)c2ccc(Cl)cc2)cc(-c2ccccc2)c1OC 2325876224 NRHBHGWCXVSZPK-AREMUKBSSA-N 467.949 5.534 0 50 JKAA O=C1C[C@@H](Oc2cc(Cl)cc(N(CCC3CCCCC3)C(=O)Nc3cncc4ccccc34)c2)N1 2325893890 XZGGGAUTQFFNSC-AREMUKBSSA-N 493.007 6.122 0 50 JKAA COc1ccccc1NC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 647547 NDPPIHOKNOKXBT-FUHWJXTLSA-N 495.299 5.567 0 50 JKAA Cn1c(COc2ccc(C3CCCCC3)cc2)nnc1SCC(=O)N1CCc2ccccc21 1141210 SEFBHGUSQPYDIE-UHFFFAOYSA-N 462.619 5.123 0 50 JKAA O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc(Br)o1 1207591 JRNXAXBEMFEWMY-UHFFFAOYSA-N 452.091 6.409 0 50 JKAA COc1ccc(-c2oc(=O)n(CCc3ccc(OC)c(OC)c3)c2-c2ccc(OC)cc2)cc1 1426944 MVTSOHUIFZIKPX-UHFFFAOYSA-N 461.514 5.052 0 50 JKAA COc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1748341 LMFSNQQVGYYZOT-UHFFFAOYSA-N 474.818 6.360 0 50 JKAA CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4ccccn4)cc3s2)cc1 2162784 RCAVHDOMFACSIM-UHFFFAOYSA-N 494.667 5.715 0 50 JKAA O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 2385856 UAGBOWBNDBDJMF-QGZVFWFLSA-N 470.352 5.918 0 50 JKAA COc1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)c(OC)c1 2861278 BGOJNMTXBNVLGC-UHFFFAOYSA-N 452.561 5.588 0 50 JKAA O=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 2861700 XVWUFQPFHXWSCW-UHFFFAOYSA-N 459.505 5.623 0 50 JKAA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)c(C)c3)nc2c1 2880108 BSZSJVHUEXICJJ-UHFFFAOYSA-N 461.543 5.256 0 50 JKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1 2954806 OFERVSSZAXRNJK-UHFFFAOYSA-N 478.788 6.026 0 50 JKAA O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1 2991190 YSUJWAZAKLTNKR-UHFFFAOYSA-N 463.249 6.175 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 3002824 AUZXEOMNUXDXDI-HNNXBMFYSA-N 456.325 5.982 0 50 JKAA COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(=O)COc1ccccc1)CC2 3006840 AMPLPLAILTWHNR-AREMUKBSSA-N 475.585 5.411 0 50 JKAA Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCC4=CCCCC4)c(=O)c32)c1 8611117 FTTWKVBPPUWYDL-UHFFFAOYSA-N 468.601 5.023 0 50 JKAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(Cc3cccn3-c3cccnc3)CC4)ccc2s1 11996330 SRGARVDIYAOEBE-QFIPXVFZSA-N 457.603 5.031 0 50 JKAA COCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(C)c1)C(=O)c1csc(C)n1 12247249 KKJNDBMXNDIRJP-UHFFFAOYSA-N 466.006 5.917 0 50 JKAA O=C(Nc1cc(Cl)ccc1Cl)C1CCC(C(=O)Nc2cc(Cl)ccc2Cl)CC1 12292794 YYNXASLHRSOQNP-UHFFFAOYSA-N 460.188 6.684 0 50 JKAA O=C(Cc1cccs1)N1CCC[C@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 12327691 FSFACHDJYBEQQB-IBGZPJMESA-N 458.562 5.355 0 50 JKAA CCOC(=O)C1=C(NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)S[C@@H]2CCCC[C@@H]12 12412810 ILYAGLMZYSYEHA-UYAOXDASSA-N 485.005 5.402 0 50 JKAA Cc1cc(O[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)nc(SCc2ccccc2)n1 12446258 KOTWXKUHMRFREO-MRXNPFEDSA-N 462.830 5.315 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3ccsc3)nnc2SCc2cccc(Cl)c2)c1 12452231 MATSBAHAMYKMET-UHFFFAOYSA-N 471.051 5.915 0 50 JKAA ClC1=C(Cl)C(Cl)(C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1Cl 17654963 LWLJUMBEZJHXHV-UHFFFAOYSA-N 474.640 7.726 0 50 JKAA in-vitro COc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2 20600677 YBIWHADFMSATTC-UHFFFAOYSA-N 498.910 5.013 0 50 JKAA COc1cccc(CN(C)Cc2nnc(SCc3cccc(Cl)c3)n2-c2cccc(OC)c2)c1 55576303 ZTRPFCVJEKWRAH-UHFFFAOYSA-N 495.048 5.862 0 50 JKAA CCCC[C@@H](CC)COC(=O)c1sc2c(Br)sc(Br)c2c1F 95830629 SOEJTOAKIMQIGL-MRVPVSSYSA-N 472.239 7.000 0 50 JKAA in-vitro CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc(NC(=O)c3ccc4c5c(cccc35)CC4)cc2)C1 100109304 YQFJBIHHCWYFEL-YUDQIZAISA-N 452.598 6.232 0 50 JKAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 137449951 UOSUWXZXOBIBSY-STEAMIEHSA-N 455.576 5.185 0 50 JKAA O=C(Oc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1 226404666 CSIIJKOWRCATDR-WTOYTKOKSA-N 494.374 6.286 0 50 JKAA Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C1=O 229991443 TUEBVZMUJOZKPU-BHDDXSALSA-N 453.325 5.353 0 50 JKAA Cc1csc(C2=C(O)CN(C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@H]43)C2=N)n1 253529907 DJRKITNSJBJXKM-MXSCXNJPSA-N 463.691 6.847 0 50 JKAA O=C(NN1CCC(N2CCCC2)CC1)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1 263617277 NAWSWOOBHGFUTJ-UHFFFAOYSA-N 498.656 5.307 0 50 JKAA CCCC[B-]1(CCCC)[N+](C2CCCCC2)=C(NC2CCCCC2)Nc2sc3ccccc3[n+]21 334157468 CXDNQABVHPPZJY-UHFFFAOYSA-N 481.583 7.128 0 50 JKAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)c(OC)c1 888089939 QOMJGTCJSZLNEZ-DEOSSOPVSA-N 459.546 5.164 0 50 JKAA O=C(Nc1csc(-c2ccc(Br)cc2)n1)c1cc(Cl)cc(Br)c1 1875303914 RZKZHYGNFZPYDJ-UHFFFAOYSA-N 472.589 6.241 0 50 JKAA O=C(N[C@@H](c1ccccc1)c1cc(Cl)cc(Cl)c1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 1875346396 CJQRTCRZIBSELD-NLFFAJNJSA-N 485.386 5.429 0 50 JKAA O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1 1076163 WBUATJXETSMVEU-UHFFFAOYSA-N 455.223 5.431 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1 1113083 WKQJYCWYAFRKBF-GFCCVEGCSA-N 460.342 6.497 0 50 JKAA CC(C)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 1139445 HFOLVANQTDPILA-UHFFFAOYSA-N 487.419 5.407 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1 1175369 HWAPYRIUNZIHDQ-UHFFFAOYSA-N 486.384 5.171 0 50 JKAA Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)ccc12 1787311 VXPIZIYCWISPQX-INIZCTEOSA-N 461.901 5.392 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2cc(C)oc2C)sc(C)c1-c1ccc([C@H](C)CC)cc1 2108767 ISDGJMNTFDVLDO-OAHLLOKOSA-N 453.604 7.266 0 50 JKAA CC(C)(C)c1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1 2508632 DBQQDILTPFAXIS-UHFFFAOYSA-N 481.086 7.179 0 50 JKAA C[C@H](NC(=O)c1cccc(COc2ccc(Br)cc2)c1)c1ccc(C(C)(C)C)cc1 2735557 FBZYGWKWLJSWLH-SFHVURJKSA-N 466.419 6.817 0 50 JKAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2cc(Br)ccc2OC)c1 2833013 LKCQPJAOXZKBSN-FMIVXFBMSA-N 490.423 5.113 0 50 JKAA Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1C 2837050 ONFHTDLCMSEVDE-UHFFFAOYSA-N 463.006 5.859 0 50 JKAA Cc1cccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cccc(C)c4)c(Cl)c3)cc2Cl)c1 2896124 HLWDRFRIXQIUKW-UHFFFAOYSA-N 489.402 7.782 0 50 JKAA CCOc1cc(OCC)cc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c1 2936167 WGYXEAGXUNOVKR-UHFFFAOYSA-N 452.963 6.666 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1Br 2983114 IPQAWECTNUXDRS-UHFFFAOYSA-N 491.794 6.030 0 50 JKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc1 2998525 LMVOLUTXAIRYLF-UHFFFAOYSA-N 479.989 6.278 0 50 JKAA O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N(Cc1ccccc1)Cc1ccccc1 8682538 IBFLIVBYSYFARP-UHFFFAOYSA-N 490.669 5.459 0 50 JKAA COc1cccc(Cn2c(=O)c(CN(C)[C@H](C)c3cc(-c4ccccc4)[nH]n3)cc3ccc(F)cc32)c1 12151085 DZAFXIGXRYZSFC-HXUWFJFHSA-N 496.586 5.781 0 50 JKAA CN(CCc1ccccn1)Cc1cccc(OC2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 12247077 JCJQSWUBEGHGPU-UHFFFAOYSA-N 497.561 5.459 0 50 JKAA CCc1nnc2sc(-c3ccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)cc3)nn12 13946037 INGNPAAFJBCFBM-UHFFFAOYSA-N 493.548 5.441 0 50 JKAA C[C@H](CCN1CCC(O)(c2ccc3oc(C(=O)N4CCCCC4)cc3c2)CC1)c1ccccc1 14989227 DTXHEWHVFFLTJZ-JOCHJYFZSA-N 460.618 5.536 0 50 JKAA O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1ccc(COc2ccccc2Cl)o1 18197037 DSKWHTVHKIAIKE-UHFFFAOYSA-N 451.954 5.886 0 50 JKAA COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(Cc3nc4ccccc4[nH]3)C2)n1 20776189 SWSSJONHVLDSKR-HXUWFJFHSA-N 489.645 5.147 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 239308981 HCPJAXQSNCEVHB-ZCLUNYJNSA-N 481.614 5.659 0 50 JKAA CCOc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(C)cc2C)cc1 248382802 YDYVYRJQXFOCFO-QQNWGBJXSA-N 471.557 5.337 0 50 JKAA O=C(NC[C@H](Cc1cc2ccccc2s1)C(=O)O)OCC1c2ccccc2-c2ccccc21 1857784163 HZHSIWLNWQWZMW-SFHVURJKSA-N 457.551 5.683 0 50 JKAA COc1ccccc1N=c1[nH]nc(SCc2nc3cc(F)ccc3n2-c2ccccc2)s1 1875342209 DKWFAFPJNUPRMW-UHFFFAOYSA-N 463.563 5.483 0 50 JKAA COc1ccc(Oc2coc3cc(OCC(=O)Nc4ccc(Cl)cc4)ccc3c2=O)cc1 958120 CJLRPVFSJZDWHG-UHFFFAOYSA-N 451.862 5.265 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1OC 1011097 WHUDUHUCHLCRAA-NVMNQCDNSA-N 466.328 5.232 0 50 JKAA Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 1078454 OKWQWFRMQOOIQB-UHFFFAOYSA-N 466.584 5.058 0 50 JKAA Cc1c(Cl)cccc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1147177 DOKMKIDURMLXEG-QGZVFWFLSA-N 458.967 5.234 0 50 JKAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(F)cc1 1160597 YDFSIVILUZGLFJ-UHFFFAOYSA-N 481.376 5.005 0 50 JKAA O=C1N/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)N1Cc1ccc(F)cc1 1163645 VBLQBVZOOOGGNN-FYJGNVAPSA-N 481.321 5.260 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1 1194617 BSWCOHDJUQKDQO-UHFFFAOYSA-N 479.627 6.377 0 50 JKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccc(Br)c2)cc1 1206978 PMLDWPOZAZKYMD-UHFFFAOYSA-N 493.810 5.321 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl 1232947 PSVVTFWMAIMIDO-CQSZACIVSA-N 489.614 5.545 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(OCc4ccc(F)cc4)ccc3c2=O)cc1OC 1770225 LAINVUYADZJXAQ-UHFFFAOYSA-N 474.406 6.214 0 50 JKAA biogenic CC(C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 2758178 ZELMAQJCGJNCNR-VXGBXAGGSA-N 465.701 5.098 0 50 JKAA O=C(NCCSCc1ccccc1)c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2c1 2812284 ZMEFWUNOYCFAMK-UHFFFAOYSA-N 479.671 5.613 0 50 JKAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1C 2859704 FYCBPUJKSLKJPK-UHFFFAOYSA-N 461.543 5.256 0 50 JKAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2)c1 3620870 KZKKHFDMFUDMQK-UHFFFAOYSA-N 454.320 5.258 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc2c1CCCCCCCCCC2 3669026 FYCGLVQETLTVGW-UHFFFAOYSA-N 453.604 7.143 0 50 JKAA O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)N1N=C(C(F)F)C[C@]1(O)C(F)F 8455300 MEQDIBOWUIPUSY-NRFANRHFSA-N 486.252 5.629 0 50 JKAA COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(C(=O)[C@H]1CCOC(C)(C)C1)C2 11783283 COGKZQDNXWMCMG-IBGZPJMESA-N 490.600 5.154 0 50 JKAA Cn1c(CCNC(=O)[C@@H]2CC23CCN(Cc2ccc4c(c2)Cc2ccccc2-4)CC3)nc2ccccc21 11784456 WMBLKURDGVDWEA-MHZLTWQESA-N 490.651 5.106 0 50 JKAA O=C(c1cccc(Cl)c1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 11910485 KKYSTTJQMFBPGV-DEOSSOPVSA-N 456.007 5.844 0 50 JKAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCCc1ccccc1C(F)(F)F 12039509 RAFUJWAERCEQIQ-SANMLTNESA-N 468.519 5.189 0 50 JKAA COc1cc(OC)cc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(-c4ccccc4)c23)c1 13959974 FBXKPDGYKGCZBT-UHFFFAOYSA-N 483.496 5.269 0 50 JKAA Cc1ccc(C(=O)N2CCC[C@@H](COc3ccc(CN(C)Cc4cccc5ccccc45)cc3)C2)s1 14887127 ACUMFZPYHFQWAP-RUZDIDTESA-N 498.692 6.773 0 50 JKAA Cc1[nH]c2ccc(C(=O)NC[C@@H](C)Oc3cccc(CN(C)Cc4cccs4)c3)cc2c1C 15067096 KOQJUAMAFAFERG-GOSISDBHSA-N 461.631 5.676 0 50 JKAA COc1ccc(/C=C/CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 15070513 XAZFOORJEKGGSH-SNAWJCMRSA-N 492.048 5.762 0 50 JKAA CN(c1ccc(C(=O)Nc2cccc(Br)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 16188722 YZCRHDCGPCVVNF-UHFFFAOYSA-N 479.783 5.180 0 50 JKAA c1ccc(-c2nnc(CSc3nnc(Cc4cccc5ccccc45)n3-c3ccccc3)o2)cc1 16382186 SBOUKTNEERARRX-UHFFFAOYSA-N 475.577 6.354 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1 16383833 CYPQSZXMBYLRGR-UHFFFAOYSA-N 482.831 5.228 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N/O)[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 36371700 XVMUKKUTHYOZKD-MMHHLYLYSA-N 457.699 7.400 0 50 JKAA Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)C1(C#N)C#N 43467825 YUTMQMNAVHTHQS-NXCFDTQHSA-N 494.392 6.042 0 50 JKAA Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc(C(C)C)cc3)C2)c(O)o1 198440394 XFLISNKHWJWDIO-JOCHJYFZSA-N 473.516 7.154 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1OC 239287379 CRDHLTQINZGWQF-RDPSFJRHSA-N 455.341 6.253 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C 253589779 MUCRYNWJQNHDJH-QMBZZMBHSA-N 454.695 7.298 0 50 JKAA endogenous,in-man CC(C)(O)c1ccccc1[C@H](CCO)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1 1857524322 KNXODXRBRJRKDI-RUZDIDTESA-N 458.001 6.800 0 50 JKAA C[C@@H](CCC(=O)NCc1cccnc1)[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 1857525643 RVZKCJDKHIMLLG-KTTYFVPVSA-N 482.709 5.105 0 50 JKAA Cc1cc(C(=O)Nc2ccc(Cl)c(Cn3c(C)nc4ccccc43)c2)c2c(C(C)C)noc2n1 1875347766 XBRWWWAXORGLQM-UHFFFAOYSA-N 473.964 6.267 0 50 JKAA CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1 646735 SEUULJFUUKLOLG-UHFFFAOYSA-N 458.436 5.374 0 50 JKAA CCc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 659134 JSSWLSSGJNXFLM-JXFKEZNVSA-N 458.440 5.087 0 50 JKAA COc1cc2c(cc1OC)C1(CCOCC1)CN(CC[C@@H](c1ccccc1)c1ccccc1O)C2 755129 PJAQNPHFXJNCAR-DEOSSOPVSA-N 473.613 5.495 0 50 JKAA COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)c1 1064399 ALTYKMHOYVROCP-UHFFFAOYSA-N 473.860 5.157 0 50 JKAA COc1ccc(N[C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)cc1 1170917 TXRVOYKVTNQEMX-RPBOFIJWSA-N 464.974 5.688 0 50 JKAA Oc1c(Cl)cc(Cl)cc1C(c1cc(Cl)cc(Cl)c1O)C(Cl)(Cl)Cl 1602468 IHHXFGBJTXWXHB-UHFFFAOYSA-N 455.379 7.214 0 50 JKAA CC(C)(C)c1cc(COCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O 2168741 HWCZIOQRLAPHDF-UHFFFAOYSA-N 454.695 8.005 0 50 JKAA O=C(CSc1nccc(-c2ccc(F)cc2)n1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 2793925 FVWDHWSXZKDQHY-UHFFFAOYSA-N 488.375 5.565 0 50 JKAA CCOC(=O)c1ccc(N[C@H](CC(=O)c2ccccc2)c2ccc(Br)cc2)cc1 2818487 FMPUYRPBAUUUKO-JOCHJYFZSA-N 452.348 6.052 0 50 JKAA CC(C)c1cc(I)ccc1NC(=O)CSc1nc2ccccc2s1 2837727 WASBJSQZMDKBQO-UHFFFAOYSA-N 468.385 5.755 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CSc1nnc(COc2ccc(C3CCCCC3)cc2)n1C 2839056 XLCKPGCZSVNXQD-UHFFFAOYSA-N 485.053 6.134 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(I)cc1Cl 2840102 JCRMUIUNCQMOLX-UHFFFAOYSA-N 496.757 5.233 0 50 JKAA CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCc2ccccc2)c1 2851278 CMWUPGJVWGICRE-SANMLTNESA-N 453.538 5.596 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(C)cc2)cc1 2979131 JRWYRFKDRBMPFH-UHFFFAOYSA-N 475.035 5.513 0 50 JKAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1Cl 2979206 OUMROEZGRHAHSU-UHFFFAOYSA-N 491.034 5.213 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1Cl 2981797 QDMYTAJIQMFBCP-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA N=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)S1 4118864 XDRDZSUBZJNTRU-UUASQNMZSA-N 458.164 5.474 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2ccc(F)cc2)CC1 12333413 SHRNKNKEGGXVIV-DEOSSOPVSA-N 454.973 5.668 0 50 JKAA COCc1cc(C)nc2sc([C@H](O)c3ccc(Br)cc3)c(NC(=O)c3ccccc3)c12 12445357 JMSKOKFGCHHKDD-OAQYLSRUSA-N 497.414 5.848 0 50 JKAA CSc1ncccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2cccs2)CC1 14969171 PUKZKJRJICMMMP-QFIPXVFZSA-N 479.671 5.101 0 50 JKAA Cc1c(C(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3ccoc3)c2)[nH]c2ccc(Cl)cc12 15002878 PCQXJOZAMZVIFN-QGZVFWFLSA-N 465.981 5.552 0 50 JKAA CCc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nn12 16162690 XLGJBICZCVHAQK-UHFFFAOYSA-N 484.368 6.234 0 50 JKAA C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 16183996 DDYNCAMQURHSOO-CALCHBBNSA-N 467.660 5.208 0 50 JKAA O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1ccc2ccccc2c1 17988193 RFMBBBLHFCEWLO-FZDFQQAASA-N 473.528 5.028 0 50 JKAA COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)NC(C)(C)C)cc1 19800501 OLOLBLYPHQEEMI-QNGOZBTKSA-N 452.938 5.294 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H]1C[C@H]1c1ccc(C)cc1 20214368 DUHCWYVHVLVETC-DLBZAZTESA-N 461.418 5.915 0 50 JKAA Cc1ccc(-c2csc(NC(=O)[C@H]3C[C@@H]3c3ccc(Cl)cc3)c2C(=O)OC(C)C)c(C)c1 20357096 KHNBKIUYAQHJAV-RTWAWAEBSA-N 468.018 6.993 0 50 JKAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2c1 20407677 XIGPRWPOZBPYQW-UHFFFAOYSA-N 470.016 6.258 0 50 JKAA COc1ccc([C@H](CC(=O)NCC2(c3ccc(OC)c(OC)c3)CCCC2)c2ccccc2)cc1 22079199 YRDVMEPKKGSQDQ-AREMUKBSSA-N 473.613 5.863 0 50 JKAA Fc1ccc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)cc1F 55154096 SYSSBGATRTXXKP-FQEVSTJZSA-N 494.563 5.804 0 50 JKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc2c(C)cc(=O)oc2c1 60291542 IQPBUDMTXHWSHB-ZKWNWVNESA-N 461.646 8.186 0 50 JKAA in-vitro CCCCCCc1c(Br)c(Br)c(C)c(Br)c1Br 71787014 ZXSFBUPUMRQJGG-UHFFFAOYSA-N 491.887 7.168 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239248110 YBQPGWOYHUSZTJ-XYNCURNNSA-N 486.877 5.169 0 50 JKAA Clc1ccc(-c2ccc([C@H]3Nc4ccccc4C(c4ccccc4)(c4ccccc4)O3)o2)cc1 252501963 UMOIWSMVLFOQOK-LJAQVGFWSA-N 463.964 8.033 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](c5ccccc5)[C@@H](C(=O)c5ccccc5)[C@@]4(C)CC[C@H]32)C1 253499567 JWFNKWCLKCAFGV-BABZXKAVSA-N 496.691 7.774 0 50 JKAA biogenic CCC[C@]1(CCNC(=O)Cc2c(-c3ccc(OC)cc3)oc3c(=O)cc(C)oc23)CCOC(C)(C)C1 822799560 ADPMAVFXRFNYLX-LJAQVGFWSA-N 495.616 5.794 0 50 JKAA biogenic NC(=O)CSc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2Cc1ccc(Cl)cc1 1875391433 HBROSOOAQGDPAL-UHFFFAOYSA-N 466.006 5.123 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 2084292181 CZCROZIJKBXZDP-VOFXHMIJSA-N 456.667 6.285 0 50 JKAA Cc1ccc(Oc2ncccc2-c2noc(-c3cccc(-c4cscn4)c3)n2)c(Br)c1 2325776747 SOSZPUOHCPNZCY-UHFFFAOYSA-N 491.370 6.785 0 50 JKAA Cc1cccc([C@@H](NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)C(C)C)c1 2325861035 CSYMNBHGKWZLCS-LJAQVGFWSA-N 475.596 5.977 0 50 JKAA C/C=C/C[C@H](CC)C(=O)N[C@H](CNC(=O)CSc1nc2ccccc2s1)c1ccc(F)cc1 2325877062 IBTKXBCDTDWYMS-QBICPTGGSA-N 485.650 5.494 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4ccc(-n5cccn5)cc4)cc3n2)cc1 650650 QKUGKBKLABCAAB-UHFFFAOYSA-N 490.489 5.181 0 50 JKAA CCC(=O)N(CC[C@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1)Cc1ccc(OC)c(OC)c1 856793 NHDLAVULCNPRAY-DNQXCXABSA-N 453.623 5.822 0 50 JKAA biogenic COc1cccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccc(Cl)cc2)c1 1049286 LZEMPJLKSWPFJP-UHFFFAOYSA-N 480.977 5.336 0 50 JKAA Cc1cccc(Oc2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@]4(C)C3=O)cc2)c1 1179855 JGDRRSGDMXZKMG-WKEPISQGSA-N 471.556 6.574 0 50 JKAA O=C(CSc1nnc(SCc2ccccc2)s1)Nc1cc(C(F)(F)F)ccc1Cl 1814114 WBHFHXDFPQQDTO-UHFFFAOYSA-N 475.970 6.233 0 50 JKAA CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1cccc(Cl)c1 2842805 UNUPPCZLFWXBEY-UHFFFAOYSA-N 479.030 6.540 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1C 2975181 IXYMUSBBRYJMGJ-YRNVUSSQSA-N 477.358 6.535 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c1 2991000 DKMZOAQPFMPAMH-UHFFFAOYSA-N 453.976 5.752 0 50 JKAA O=c1c2ccccc2nc(CSc2ncnc3ccccc23)n1-c1ccccc1C(F)(F)F 2995848 FROIDMSHEZUMRV-UHFFFAOYSA-N 464.472 5.640 0 50 JKAA O=C(O/C(=C/c1nc2ccccc2n1Cc1ccccc1)c1ccccc1Cl)c1ccccc1Cl 3876578 WJPJTAGUEBZGRN-OVVQPSECSA-N 499.397 7.747 0 50 JKAA Cc1c(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)c(-c2ccccc2)nn1-c1ccccc1 8455238 UYELUPDCZFAXOL-UHFFFAOYSA-N 477.612 6.222 0 50 JKAA COc1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cc(OC)c1 11981675 VRBOUOKMUPTDTB-SANMLTNESA-N 496.648 5.500 0 50 JKAA O=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(OCCN2CCCCC2)cc1)Cc1ccccn1 12243680 GBSWTCQLSGPLPT-UHFFFAOYSA-N 497.561 5.808 0 50 JKAA COc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC 16361491 XQUUBGGBPFCLRA-RUZDIDTESA-N 489.955 5.826 0 50 JKAA CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 16474562 IWCUZZPQJBWSGG-UHFFFAOYSA-N 465.019 5.563 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)sc2c1CC[C@@H](C)C2 20168431 IEGOILCEOJUSNI-QGZVFWFLSA-N 484.621 6.826 0 50 JKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)F)c12 20615256 RLIXNOKFVQVTMG-UHFFFAOYSA-N 450.291 7.594 0 50 JKAA CCCc1ccc([C@@]23C(=O)c4ccccc4[C@]2(OC(C)=O)Oc2c3cc(O)c3ccccc23)cc1 22781025 XNCOHYVDLPUWMN-IHLOFXLRSA-N 464.517 5.789 0 50 JKAA CCC(=O)O/N=C(\C)[C@@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 36108839 XFJLKJQWWVLROM-GVYFLLNNSA-N 488.625 5.329 0 50 JKAA CN1/C(=C/C=C/C=C2\CCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21 142497895 LZRCXJKQDHXDAC-UHFFFAOYSA-N 496.118 8.330 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC(=O)c3ccccc3)cc2)cc1 239331238 KISFZTWXNDBLOE-YTMVLYRLSA-N 460.533 6.457 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c3)cc2)cc1 239434089 YYYRFYDDMGZMLN-FRZROCRGSA-N 490.559 5.597 0 50 JKAA C[C@@H](CCC(=O)NC[C@H]1C[C@H]2C=C[C@H]1C2)[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 334162223 QEOLYXWMRHYDGQ-IPPINCTJSA-N 497.764 5.722 0 50 JKAA CCc1cc(O)nc(-c2cccc(N/C=C3/C(=O)N(c4ccc(C)cc4)C(=O)c4ccccc43)c2)n1 917605026 SZMYWYPOPMNIBJ-KOEQRZSOSA-N 476.536 5.360 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)Nc2cccc3cccnc23)cc1F 1775965189 LVMIHXUCXMQJHQ-GOTSBHOMSA-N 492.554 6.368 0 50 JKAA COc1ccc(-c2oc3ccc4c(=O)c(-c5ccc(Cl)cc5)coc4c3c2CC(=O)O)cc1 1848442690 FRBUFCBGPHRGQK-UHFFFAOYSA-N 460.869 6.162 0 50 JKAA COc1ccc2cc1OCCCCN(C(=O)c1ccncc1)CCc1c([nH]c3ccccc13)C2 1857704919 LCKZBYPNZCZWBR-UHFFFAOYSA-N 455.558 5.020 0 50 JKAA Cc1nc2ccc3nc(NC(=O)c4cc(C(C)C)nc5c4c(C)nn5C(C)(C)C)sc3c2s1 2325822075 BTABUXQLWAELGV-UHFFFAOYSA-N 478.647 6.398 0 50 JKAA O=C(Nc1ccc2ncn(-c3cccc(O)c3)c(=O)c2c1)c1ccc(-c2cccc3ccccc23)o1 2325871599 RIZOCTCKHUYULP-UHFFFAOYSA-N 473.488 5.757 0 50 JKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)c2ccccc2C1=O 649635 BIKNGDATSIEHHR-UHFFFAOYSA-N 466.609 5.392 0 50 JKAA aggregator CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccc(Cl)cc1 1120670 IQDCECJZXSCQAQ-UHFFFAOYSA-N 455.996 5.473 0 50 JKAA Cc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccc(Cc3ccncc3)cc2)c(C)c1 1124366 KQVAYSXWXAQEDR-UHFFFAOYSA-N 465.553 5.559 0 50 JKAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)c1ccc(Cl)cc1 1146058 AREVHEOGKALQMF-UHFFFAOYSA-N 491.805 5.248 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc(OCC)c1OCC 1150166 JADRWMHCBSFQHE-UHFFFAOYSA-N 462.546 5.696 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)cc1OC 1181524 JQNYTCYBTQZHEA-UHFFFAOYSA-N 475.570 5.762 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccc(NC(C)=O)cc1)N(c1ccccc1)C3=O 1421451 MAMZBFFCYMFNJE-XMMPIXPASA-N 472.570 5.481 0 50 JKAA COC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 1771748 KAHWGWKKTIFNGJ-CYBMUJFWSA-N 458.388 5.698 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1 1819119 YMCPOQQIECWHRE-UHFFFAOYSA-N 469.397 6.280 0 50 JKAA O=C(Nc1nc2ccc(Cl)cc2s1)c1cc(-c2ccccc2Cl)nc2ccccc12 2081378 GHDSSGLJLKUMIW-UHFFFAOYSA-N 450.350 7.071 0 50 JKAA COc1cccc(C(=O)COC(=O)[C@@H](CC(=O)c2ccccc2)Nc2ccc(Cl)cc2Cl)c1 2252681 YTNQQBFIWNTTSI-JOCHJYFZSA-N 486.351 5.482 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2ccc(Cl)cc2)cc1 2258666 LPOLCQSAYWCDKW-UHFFFAOYSA-N 477.033 6.750 0 50 JKAA COc1ccc(-c2cc3ccc(OC(=O)c4ccc(Cl)cc4Cl)cc3oc2=O)cc1OC 2586439 NYVUBKNBAVVSOH-UHFFFAOYSA-N 471.292 6.003 0 50 JKAA COc1ccc(OCCOc2ccc(Br)cc2/C=C2/N=C(c3ccccc3)OC2=O)cc1 2822541 JODIODISRMXNGB-CJLVFECKSA-N 494.341 5.260 0 50 JKAA CCOC(=O)c1cc(/C(=C(\c2ccccc2)c2cc(C(=O)OCC)c(C)o2)c2ccccc2)oc1C 2963744 KGERDBCKUQWGRR-BYYHNAKLSA-N 484.548 6.850 0 50 JKAA Cc1cc(C)n(-c2cccc(C(=O)N(Cc3cccc(OC[C@H]4CCCCO4)c3)C3CC3)c2)n1 11881616 JMEJSNDGNIGXAB-HHHXNRCGSA-N 459.590 5.242 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(Cc2c[nH]nc2-c2ccccc2)CC1 11912105 ZXOHJYAMSXYIQB-HHHXNRCGSA-N 484.669 5.734 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc(C)c(C)c3)CC2)N(C)C(=O)CC(C)C)c1 12164938 WDVBEGXPVNCUIS-HHHXNRCGSA-N 464.650 5.280 0 50 JKAA Cc1ccn(CCC(=O)N[C@H](C)c2nnc(SCC3CCCCC3)n2-c2cccc(Cl)c2)n1 12218468 MRHIJZOSDXJIDU-GOSISDBHSA-N 487.073 5.366 0 50 JKAA CC(=O)Nc1ccc(CN2CCc3c(cc(-c4cccc5nc(C)ccc45)c(=O)n3CC3CC3)C2)s1 14732458 SEYQDGDCCGTCEQ-UHFFFAOYSA-N 498.652 5.360 0 50 JKAA COc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc(OC)c1 14956586 DVEZDRQBENUWOO-MUUNZHRXSA-N 494.607 5.340 0 50 JKAA COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC)c4ccccc24)CCO3)C1 14970949 NHJKHGPJLGHYPZ-HSZRJFAPSA-N 460.618 5.101 0 50 JKAA Cc1ccc(OCCN(C)C(=O)[C@@H]2CC23CCN(Cc2nc(-c4ccccc4)cs2)CC3)cc1 15008204 GYXUVSNENSEHSW-DEOSSOPVSA-N 475.658 5.258 0 50 JKAA CCOc1cc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)ccc1O 15067201 TWLQEBFKCOEASS-UHFFFAOYSA-N 496.036 5.344 0 50 JKAA O=C(C[C@H](c1ccccc1)c1cc(Br)ccc1O)N1CCN(Cc2ccccc2)CC1 16362138 ITMKEDUEOJGDCU-HSZRJFAPSA-N 479.418 5.021 0 50 JKAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 16448593 BOCFVFTZDIBFFF-HXUWFJFHSA-N 493.629 5.193 0 50 JKAA O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c2c(nc3ccccc13)CCC2 19690834 UFBXLLJXIXDCBP-UHFFFAOYSA-N 476.624 5.069 0 50 JKAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1sc2cc(F)ccc2c1Cl 20168198 JGQVQBMLRABVAU-UHFFFAOYSA-N 488.005 7.468 0 50 JKAA COc1cc(-c2cc(C(F)(F)F)c3cnn(-c4ccccc4F)c3n2)ccc1OC(F)F 20605387 WHULOUBEFCEOLW-UHFFFAOYSA-N 453.342 5.855 0 50 JKAA COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(OC)cc1 23283621 SLKXRKBWJPXOEQ-UHFFFAOYSA-N 473.312 5.293 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3nc(C)cs3)ccc2c1NC(=O)c1ccccc1 55324875 HMHWGUAKDJTDMM-HNNXBMFYSA-N 480.615 5.293 0 50 JKAA N=C(S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 101129816 PIDIBXHLORHODD-PKTZIBPZSA-N 489.000 5.491 0 50 JKAA COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)c1 101894422 MMFNLLQRMBCXHQ-YFVZOPNBSA-N 489.571 5.514 0 50 JKAA CC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3=C(c2ccccc2)c2ccccc2)cc1 169302384 ZJYBFWAHBKJZAT-LSGCGUROSA-N 463.533 5.463 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1cccnc1 239402681 QZJIDEFRERTWOZ-HVRGBDSASA-N 465.615 7.220 0 50 JKAA CCOc1ccccc1-c1nc(-c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)cs1 241630887 PMFFNLXTESKIAY-UHFFFAOYSA-N 484.625 6.081 0 50 JKAA CCCO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)/C=C/[C@@H](CC)C(C)C)C1 253620532 KIPSMTPEMGYLOP-QRMCNGFMSA-N 454.783 9.235 0 50 JKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]12C 257347084 RRZITORCNOSKDV-WLWSLIQISA-N 490.681 5.708 0 50 JKAA CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1nc(C(C)C)ncc1OCc1ccccc1 1875330490 ZRWCBRUKBTZXRF-UHFFFAOYSA-N 457.496 5.860 0 50 JKAA COc1ccc(-c2cc(Oc3cccc(OCc4cccc(C(F)(F)F)c4)c3)ncn2)cc1 1875352311 BDKQXMSTFDRTJG-UHFFFAOYSA-N 452.432 6.542 0 50 JKAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)N1CCCCCC1 647413 OVSXGELYDBKUFW-WBVHZDCISA-N 471.321 5.322 0 50 JKAA O=C(Nc1ccc(Cn2cc(Br)cn2)cc1)c1ccc(COc2ccccc2Cl)o1 650894 ZUBREWKMOFYKSS-UHFFFAOYSA-N 486.753 5.772 0 50 JKAA Cc1cccc(OCC(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c1C 1065936 HEICRCPGLMYIDH-UHFFFAOYSA-N 452.308 5.287 0 50 JKAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1Cl 1075456 WEIKKQSJSXVXRB-UHFFFAOYSA-N 495.384 5.054 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3ccccc3c2=O)cc1 1088895 OIAHKLIWPBDFAT-UHFFFAOYSA-N 473.598 5.440 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCC3)cc1Cl 1121218 PYDAIULGZYKFNL-UHFFFAOYSA-N 465.358 5.328 0 50 JKAA Cc1cc(C)c(OCC(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)c(Br)c1 1154785 GSWCSFHLDKHOOC-UHFFFAOYSA-N 467.363 5.644 0 50 JKAA COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1F 1165956 LZSLBYLYYUTZBW-QFEZKATASA-N 491.540 5.641 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 1173533 YDQIXUKJPAXWCR-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)cc1Cl 2220926 ZWNJXZBTCKKMHI-UHFFFAOYSA-N 457.313 6.461 0 50 JKAA Cc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 2260338 MHBPBNIXHKPVHX-UHFFFAOYSA-N 465.376 5.375 0 50 JKAA CC(=O)Oc1ccccc1C(=O)Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12 2840456 VEPIIUWMPXHZKS-UHFFFAOYSA-N 497.601 6.687 0 50 JKAA COCCn1c(C)cc(C(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)c1C 2845533 DUSCWAXXNPPWMX-UHFFFAOYSA-N 461.012 5.151 0 50 JKAA Cc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@@H](c3ccc(Cl)cc3)C2)cc1 4011084 YHUWISNGOJCBTO-XMMPIXPASA-N 464.421 7.781 0 50 JKAA CCC1=NN2C(=N)/C(=C\c3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)C(=O)N=C2S1 8450629 AZYPYTHXGGZRFV-VYIPLNHISA-N 461.978 5.681 0 50 JKAA COC[C@@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)/C=C/c2ccccc2Cl)c1 12247320 MQTCFQGWYVJPDT-CTDFXDFQSA-N 450.966 5.391 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccccc1C(=O)O)n1c-3nc2ccccc21 12445661 AXJJPWVFQREZDS-QFIPXVFZSA-N 456.527 5.438 0 50 JKAA COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 13556211 QBFLERNJGAIGSN-RPWUZVMVSA-N 488.906 5.070 0 50 JKAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(Cc2cc3ccccc3[nH]2)CC1 14992296 UAPNIAVCNXLZDN-GDLZYMKVSA-N 473.640 5.304 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1CN(C)Cc1cnn(-c2ccccc2)c1 15003854 XWBACGIPMNUEIQ-UHFFFAOYSA-N 483.597 5.782 0 50 JKAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)c1ccc(F)cc1 15068349 SIFJARBANJQDIT-UHFFFAOYSA-N 486.543 5.757 0 50 JKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccccc1I 16400790 TYNPPUZSUCGWKV-UHFFFAOYSA-N 459.352 6.144 0 50 JKAA CCN(CC)C(=O)c1ccc(Nc2nnc(-c3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1 17138333 GQWMBXSXLYEOLH-UHFFFAOYSA-N 467.573 5.224 0 50 JKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 17265410 NBSNEZZFFBOEIU-QPPBQGQZSA-N 481.777 6.163 0 50 JKAA Cc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3cccs3)=NN2C(=O)CCC(=O)O)c1 170614129 VGDCNLHGVZLHPP-HSZRJFAPSA-N 484.581 5.452 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 239377939 OEPQYMWTPCCXSO-GGAORHGYSA-N 494.205 7.551 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@@H]13 244633201 FYZFYVOGEUZQNZ-ZMGWACISSA-N 491.628 5.407 0 50 JKAA biogenic COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@H]4C)c(Cl)c3N2)cc1 245380558 YOETVQNKBADGSU-UWWPHRKUSA-N 470.923 5.609 0 50 JKAA CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 257358452 UOLJGJFAVGOXAH-NYNGWENISA-N 458.771 8.676 0 50 JKAA CC1=C[C@H](C)C[C@H](C)[C@@H](Cc2cnco2)OC(=O)C(C)=C[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC1=O 271775360 LAJRJVDLKYGLOO-TUDFZNIRSA-N 498.620 5.502 0 50 JKAA biogenic O=C(NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1cc2cc(C(F)(F)F)ccc2s1 1775972410 ZIMBUQPXZUCSMS-HXUWFJFHSA-N 494.538 6.090 0 50 JKAA O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(OCc2ccc(Br)cc2)nc1 1875330255 UUPBIRJHVRGARN-UHFFFAOYSA-N 465.269 5.372 0 50 JKAA CC[C@H](CC(=O)N1CCC(CN(C)c2ccc(C(C)=O)c(C(F)(F)F)n2)CC1)C(C)(C)C 1875338208 PUKRQNZQMUMVDT-GOSISDBHSA-N 455.565 5.440 0 50 JKAA O=C(NC[C@@H](Cc1ccccc1)[C@@H]1CCCCN1C(=O)c1ccc(Cl)c(F)c1)[C@H]1CC1(F)F 1875347226 RRSUOTCYZONNAF-KNKQGSTJSA-N 478.942 5.104 0 50 JKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnnn1Cc1ccccc1 2325825651 YLLFELMHRXWTQO-XMMPIXPASA-N 479.367 5.088 0 50 JKAA Cc1nn(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c(C)c1Br 626714 MXQVBBJHGDXHCE-OAHLLOKOSA-N 467.194 5.738 0 50 JKAA O[C@@H](CN1CCCCCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 642144 ZIOYWGCSOXUXSD-KRWDZBQOSA-N 480.244 5.556 0 50 JKAA O=C(Nc1c(C(=O)Nc2ccc(Br)cc2)cnn1-c1ccccc1)c1cccc(F)c1 752792 UBTPYLCZQBHEBN-UHFFFAOYSA-N 479.309 5.279 0 50 JKAA O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cc(I)ccc1Cl 989480 AJSDLLOKNWUESM-UHFFFAOYSA-N 475.673 5.400 0 50 JKAA Cc1cccc(N2CCN(C(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)CC2)c1C 995647 JBGUPENOAXAUOT-UHFFFAOYSA-N 462.018 6.196 0 50 JKAA CC(C)OC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@]3(C)C2=O)cc1 1116410 JHJGINJKJGZBDS-PMAZJCSKSA-N 451.522 5.039 0 50 JKAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Br)c1 1142991 ZEZLQZRIYNJNGJ-UHFFFAOYSA-N 465.804 5.036 0 50 JKAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1 1146035 PHOBNZSVBLPJCQ-UHFFFAOYSA-N 489.852 5.240 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 1148143 QQBJAKYXDMBBFK-UHFFFAOYSA-N 486.593 5.505 0 50 JKAA CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)N[C@@H]1c1ccccc1C(F)(F)F 1427421 KIDAGYYONVUCSS-GOSISDBHSA-N 493.532 5.279 0 50 JKAA c1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)c3c2ncn2nc(-c4cccnc4)nc32)cc1 1760098 KXLBFBGRSKAVNO-UHFFFAOYSA-N 478.559 6.523 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)CCc4ccccc4)ccc3c2=O)cc1OC 1769171 QNEHULIVNSAYLU-UHFFFAOYSA-N 498.453 6.034 0 50 JKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(O[C@@H](C)C(=O)OCC(C)C)ccc2c1=O 1770208 XKPQSAFGXSLDHX-AWEZNQCLSA-N 464.436 5.454 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)Nc1ccc(Br)cc1-2 2087163 AFAAHEORNKNWBK-GOSISDBHSA-N 473.352 5.035 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1ccc(OC)cc1 2107869 SAAKMWIHAQMSEW-UHFFFAOYSA-N 450.343 6.160 0 50 JKAA CC[C@@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(C)cc12)C(=O)c1ccccc1 2578215 UESIUNQGLKAICF-RUZDIDTESA-N 488.381 6.791 0 50 JKAA O=C(NCc1ccco1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 2678650 BGFQVSFXAYTGIY-UQQQWYQISA-N 472.928 5.813 0 50 JKAA Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccc(Cl)cc2Cl)c1C(=O)OC(C)C 2736371 XSJFOWQVCNRCHK-UHFFFAOYSA-N 458.363 5.746 0 50 JKAA COc1ccccc1C(=O)Nc1ccc(-c2ccc(NC(=O)c3ccccc3OC)c(C)c2)cc1C 2745572 BELQDBZPSABEMJ-UHFFFAOYSA-N 480.564 6.492 0 50 JKAA C[C@@H]1Cc2ccccc2N1C(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1 2781847 SUBFFAKDMYBQNJ-CYBMUJFWSA-N 490.407 5.781 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 2917967 GGMAETSCDLVVKD-ZEQRLZLVSA-N 460.896 5.292 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 3002486 WSLJJSWVBUOBMJ-UHFFFAOYSA-N 479.231 5.569 0 50 JKAA O=c1c2ccccc2nc(/C=C/c2cc(Br)cc(Br)c2O)n1-c1ccccc1 4006437 VGKTTZTZTGGTTP-ZHACJKMWSA-N 498.174 5.787 0 50 JKAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)c2cccc(N3CCCC3=O)c2)cc1 11982925 SPSQKKLPPWSONO-UHFFFAOYSA-N 457.574 5.086 0 50 JKAA Cc1ccc(C(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3nc2N2CCC[C@H](O)C2)cc1 14991943 ABVUUYOVBXHARZ-VWLOTQADSA-N 469.585 5.248 0 50 JKAA Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccccc1Cl)N(Cc1ccccc1)Cc1ccccc1 19770497 DJOKHPTVWCBYMM-GDLZYMKVSA-N 494.042 6.724 0 50 JKAA S=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccn(Cc2ccc(Cl)cc2)n1 20530211 CBEIIJLHGAEBDU-UHFFFAOYSA-N 499.043 5.924 0 50 JKAA Clc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 25575493 NJYCIRZRZFXRHS-GOTSBHOMSA-N 481.770 6.451 0 50 JKAA CCCCCCC(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 25579513 WLYCWQTXRILDBG-CQSZACIVSA-N 479.688 6.063 0 50 JKAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc2cccnc12 100081501 LLEPJUZIMVFASW-WLGONLEPSA-N 454.529 5.658 0 50 JKAA Brc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1 150070915 PLXPMZVMTNSXBA-UHFFFAOYSA-N 464.366 7.302 0 50 JKAA Cc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 239287518 CXJVPNVSOOKWQM-PIUNCXCASA-N 478.654 8.134 0 50 JKAA COC(=O)c1cn(C[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)cc2c(=O)[nH]nc1-2 253397053 BJFMLQOTWLSHOA-MXSCXNJPSA-N 461.606 5.297 0 50 JKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc(C(F)(F)F)cc3)C2=C1O 409415372 CZLDOGUQGMJGQF-QHCPKHFHSA-N 481.518 6.556 0 50 JKAA CC[C@@H](Sc1nnc2c(n1)[C@@H](C)c1ccccc1-2)C(=O)Nc1nc(-c2ccccc2)cs1 1772491221 SGPRAIBAUONMBL-IFXJQAMLSA-N 459.600 5.637 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)Nc2ccc(C(=O)OC)cc2)cc1F 1775965137 FRLNLTZUAQHWPS-GOTSBHOMSA-N 499.542 5.606 0 50 JKAA CCCc1cccc2c(C(c3ccccc3OCC(=O)O)c3c[nH]c4c(CCC)cccc34)c[nH]c12 1775973520 TYFOAGYOHXWQPH-UHFFFAOYSA-N 480.608 7.198 0 50 JKAA COc1ccc(-c2oc3ccc4c(=O)c(-c5ccccc5OC)coc4c3c2CC(=O)O)cc1 1848443003 RNULMHWSAAHSND-UHFFFAOYSA-N 456.450 5.518 0 50 JKAA O=C1[C@H](Nc2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CCCN1Cc1ccccn1 2325824803 QKUDWXYMIVTVGB-HSZRJFAPSA-N 492.608 5.418 0 50 JKAA c1ccc(Cn2c(CNc3nc4ccccc4n3CCN3CCCCC3)nc3ccccc32)cc1 716605 MMOBBISAVIKZPP-UHFFFAOYSA-N 464.617 5.532 0 50 JKAA O=C(Nc1c(C(=O)Nc2ccc(Br)cc2)cnn1-c1ccccc1)c1ccccc1F 751838 UDGSHJRGDWFLJE-UHFFFAOYSA-N 479.309 5.279 0 50 JKAA CC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3nccs3)n(-c3ccccc3)c(=O)c21 1057729 UXONSKNJEUIIBE-SANMLTNESA-N 488.638 5.311 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(Cl)c1)N(Cc1ccc2c(c1)OCO2)C3=O 1123870 MRLIBRKXYXCGOZ-DEOSSOPVSA-N 473.912 5.537 0 50 JKAA CCc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(OC)cc1 1148408 KWWJDCRGEXMDPG-UHFFFAOYSA-N 472.614 5.468 0 50 JKAA CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)Cn3c(C)nc4ccccc43)cc12 1156649 PKCMWMWYYBOANC-HSZRJFAPSA-N 497.595 5.273 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)c4cccc(Br)c4)ccc3o2)cc1Cl 1176836 FWESZHMIUCAUQS-UHFFFAOYSA-N 457.711 6.172 0 50 JKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cccs1 1180420 JVKFRQONMWPPOB-UHFFFAOYSA-N 450.372 5.434 0 50 JKAA aggregator CCOc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 1301425 NJIQDSTYUNWQHF-UHFFFAOYSA-N 465.966 5.112 0 50 JKAA O=C1[C@@H](Oc2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)N1CCc1ccc(Cl)cc1 1420862 SYMUWHHYQAVNFC-GOTSBHOMSA-N 456.325 5.296 0 50 JKAA COc1ccc(-n2c(SCc3ccccc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 2207832 CYTOUIMYYNHLDA-UHFFFAOYSA-N 494.660 6.958 0 50 JKAA biogenic CC(C)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1 2495384 YQGDHALUPBEZOU-UHFFFAOYSA-N 471.405 6.034 0 50 JKAA biogenic C[C@H]1Cc2ccccc2N1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12 2780890 IUJFADPTLIEFGO-INIZCTEOSA-N 472.470 6.160 0 50 JKAA Cc1oc2cc(OCC(=O)c3ccc(OC(F)F)cc3)ccc2c(=O)c1-c1ccc(F)cc1 2840746 AXYDZRDFEXZXIV-UHFFFAOYSA-N 454.400 5.771 0 50 JKAA Cc1cc(I)ccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 2980424 FVAXPFJDQNZVFC-UHFFFAOYSA-N 472.351 5.393 0 50 JKAA COc1cc(OC)c(CNc2nc(C)c(-c3ccn(Cc4ccccc4F)n3)s2)c(OC)c1 11815769 BFHDHEYYVHAYJU-UHFFFAOYSA-N 468.554 5.140 0 50 JKAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N(CC3CC3)C[C@@H]3CCCO3)c2n1Cc1ccccc1 11911211 ZWZPPZLDJHOESO-DEOSSOPVSA-N 488.632 5.019 0 50 JKAA Cc1ccc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@H]3CCOC3)C2)o1 12200879 DNSSOURIPBCXHS-QFIPXVFZSA-N 461.583 6.032 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2c(F)ccc(F)c2F)CC1 12206470 FMPMJVGRKQLTKW-MHZLTWQESA-N 493.573 5.627 0 50 JKAA COC[C@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccccc1F)C2 15071107 BHOQSOCKDTWBQX-RCDICMHDSA-N 486.996 5.093 0 50 JKAA CCn1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2cc(Cl)ccc2Cl)CC[C@H](C)C3)n1 20215405 LPVUYPVYZNMISG-LBPRGKRZSA-N 477.417 5.901 0 50 JKAA O=C1C[C@@H](N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 20406565 ZXPQRKASESPIBB-GOSISDBHSA-N 477.870 5.012 0 50 JKAA CC1(C)c2ccc(o2)C2(CCCC2)c2ccc(o2)C(C)(C)c2ccc(o2)C2(CCCC2)c2ccc1o2 25784050 SMRDAFROSQTRAS-UHFFFAOYSA-N 484.636 8.744 0 50 JKAA Brc1cc2cc3c(cc2cc1Br)C1c2ccccc2C3c2ccccc21 71782922 ZJBXFSPJSURGCC-UHFFFAOYSA-N 462.184 7.352 0 50 JKAA Clc1ccc(-c2nc(N3N=C(c4ccccc4)C[C@H]3c3cccs3)nc3ccccc23)cc1 170614202 GHYLIJFAEKZUCJ-DEOSSOPVSA-N 466.997 7.367 0 50 JKAA CN(C)c1cc(Cl)c(C(=O)N(Cc2ccccc2)c2ccc(O)c(C(C)(C)C)c2)c(Cl)c1 230505814 IDACWMHIKWNAEO-UHFFFAOYSA-N 471.428 6.910 0 50 JKAA in-vitro O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247797219 DECWPTMALFXWDM-GKQHHHCTSA-N 497.554 5.115 0 50 JKAA CC[C@H](Sc1nnc2c(n1)[C@@H](C)c1ccccc1-2)C(=O)Nc1nc(-c2ccccc2)cs1 1772491223 SGPRAIBAUONMBL-LIRRHRJNSA-N 459.600 5.637 0 50 JKAA CCOc1ccc([C@@H]2C[C@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)C[C@@H](C)O3)cc1 1775964865 IREHEWOKNBORJO-JTOILGAVSA-N 493.607 5.681 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc3cc(C)ccc3c2C)cc1 2050024808 YYRIXNFHPSJVTH-UHFFFAOYSA-N 451.526 5.841 0 50 JKAA C[C@@H]1C[C@@H](NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)CN(Cc2ccccc2)C1 2325849990 IJCIJRMNJIYDTK-WZONZLPQSA-N 477.996 5.019 0 50 JKAA C[C@@H]1CCCC[C@@H]1[C@@H](C)NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862236 NRVFXMAJRZDXBI-FHAGJXEFSA-N 453.590 5.486 0 50 JKAA O=C(/C=C/c1ccco1)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 692457 SPGSZTUVOXAVEQ-WYMLVPIESA-N 450.450 5.524 0 50 JKAA O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NC(c1ccccc1)c1ccccc1 711918 JEBTXTYQKYXBOR-UHFFFAOYSA-N 466.566 5.525 0 50 JKAA O=C1CN(C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)c2cc(Br)ccc2N1 845525 NBRDPBCFOAMQLK-OAQYLSRUSA-N 455.739 5.286 0 50 JKAA CCN(C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)S(=O)(=O)c1ccc(C)cc1 856356 NJVYEQBNMQXBBZ-IBGZPJMESA-N 491.440 5.481 0 50 JKAA O=C(COc1ccccc1)Nc1ccc2oc(-c3cccc(I)c3)nc2c1 1212326 LYKWREJJGALVOS-UHFFFAOYSA-N 470.266 5.117 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 1288562 VLSHTFYMXCSRJO-UHFFFAOYSA-N 489.910 5.732 0 50 JKAA C[C@H](C(=O)OCc1ccccc1)n1cnc2scc(-c3ccc(Br)cc3)c2c1=O 1778509 CDLCSIKVQOVIJH-CQSZACIVSA-N 469.360 5.192 0 50 JKAA CCCOc1ccc(-c2csc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)n2)cc1 1903996 POCBAGBJIKIUTG-UHFFFAOYSA-N 477.586 5.394 0 50 JKAA CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1 2086960 OYFNZGRKLFBGGB-QHCPKHFHSA-N 476.989 6.386 0 50 JKAA Cc1ccc(NC(=O)c2ccc(COc3ccc(I)cc3)o2)cc1F 2761070 ARCXNGRNZGKVKZ-UHFFFAOYSA-N 451.235 5.163 0 50 JKAA O=C(OCc1ccc(C(=O)Oc2ccccc2)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1 2875584 LLJAZYYSMHVYHG-UHFFFAOYSA-N 476.488 5.980 0 50 JKAA O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)NCCOc1ccccc1 2975103 UQFRRDSXALSZCC-UHFFFAOYSA-N 498.029 5.489 0 50 JKAA Cc1ccc(CNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2979369 MRTGRYHDEQOUGZ-UHFFFAOYSA-N 477.413 5.122 0 50 JKAA CCCC[C@H](CC)C[C@H](CC)COCCN(C)CCOC[C@H](CC)C[C@H](CC)CCCC 5298573 SBJNERILXQKELG-FXCIUYFGSA-N 455.812 8.217 0 50 JKAA CC(C)(C)c1cc(-n2c(-c3cccc(Br)c3)nc3ccccc32)cc(C(C)(C)C)c1O 8440683 QXBVKKYKCDOBFB-UHFFFAOYSA-N 477.446 7.756 0 50 JKAA CCn1cc2nc(SCc3cccc(C(F)(F)F)c3)n(CCc3ccccc3)c(=O)c2n1 8619207 MMXDTHUNMZDJCD-UHFFFAOYSA-N 458.509 5.167 0 50 JKAA C[C@H](NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1)c1ccccc1 8780978 WEBYESMGEWYPAV-FQEVSTJZSA-N 476.690 6.717 0 50 JKAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)Cc1cccc2ccccc12 11815491 FHIQFKXDZFYYAF-UHFFFAOYSA-N 489.575 5.843 0 50 JKAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(CC[C@@H](C)c3ccc(C)o3)CC2)n(C)n1 12192290 PRXPQWAYQQVNQC-RLWLMLJZSA-N 476.665 5.219 0 50 JKAA COCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(C)c1)C(=O)Cc1ccsc1 12243930 BVIQGLGARMKWAC-UHFFFAOYSA-N 465.018 6.143 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)[C@@H]2CCOC2)c2n1-c1ccccc1S[C@H](c1ccccc1Cl)C2 12331360 ZIHWOEOGODMEGQ-OSPHWJPCSA-N 481.017 5.050 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cccc(C)c3)cnc2n1Cc1ccco1 14539010 YXUUYQNACNEPKP-UHFFFAOYSA-N 494.551 5.637 0 50 JKAA CCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@H]1c1cccc(OCc2ccccc2)c1 16448751 HQIWFTKDNQTUFP-MUUNZHRXSA-N 467.569 5.933 0 50 JKAA CCOc1ccccc1-c1noc(CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1 16475025 NLSIVWDZKAGBGF-UHFFFAOYSA-N 453.848 5.769 0 50 JKAA CCCOc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2cc(Cl)ccc2OCCC)CC1 19881214 BFUGJBOQJZBIPO-UHFFFAOYSA-N 479.404 5.169 0 50 JKAA Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)Nc1ccc(C(=O)N2CCCC2)cc1 20295290 RCGWXYHOXITFCY-UHFFFAOYSA-N 469.972 6.352 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCC4)csc2C1 20467867 JLPLOEQXFZONNU-GOSISDBHSA-N 492.710 6.632 0 50 JKAA CCc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(F)c(Br)c2)cc1 25782607 IZCNGXHZYCRZGE-ISKFKSNPSA-N 451.339 6.393 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC([C@H](O)c2cccs2)CC1 43056918 IBHOPFVANRCXFD-NAKRPHOHSA-N 494.632 5.185 0 50 JKAA COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)cc1 136457926 GXUHEPJLCPFTAK-FDFHNCONSA-N 469.324 5.053 0 50 JKAA Cn1c(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)nnc1C1CC1 229418280 AZSPRAFGLVCIQV-RRFCNWQXSA-N 483.641 5.608 0 50 JKAA CCOc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc12 231426374 ZJNLWSIBTNHRJH-UHFFFAOYSA-N 465.402 5.056 0 50 JKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OCC(=O)c4ccc(OC(=O)c5ccccc5)cc4)cc3)C(=O)[C@H]2C1 239402974 RJFYFHWNZOQVOT-BAEUJYSMSA-N 497.547 5.093 0 50 JKAA C[C@@H](CCC(=O)Nc1nccs1)[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 334161709 HCMMGPBPXPIOIX-DPOLXBARSA-N 474.711 5.489 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)Nc2ccc(C(C)C)c(C)c2)cc1F 1775973779 FQBSDFKGQWNXCG-IZZNHLLZSA-N 497.614 7.251 0 50 JKAA COCc1ccc(S(=O)(=O)Nc2nc3nc(-c4cccs4)cc(C(F)(F)F)c3s2)cc1 1775997457 JLOKUERNQYBECX-UHFFFAOYSA-N 485.534 5.386 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)Nc2nncs2)cc1C 1857799278 UVBWSXHMGVHVOY-VQTJNVASSA-N 459.575 5.230 0 50 JKAA CC(C)(c1ccccc1)c1ccc(OC[C@H](O)CSc2n[nH]c3nc4ccccc4n23)cc1 1875253411 GNSYUDWRWXGXHY-FQEVSTJZSA-N 458.587 5.069 0 50 JKAA Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1ccc2c(c1)C1(CCCCC1)C(=O)N2 1875336626 IJWJKQIVFUOBHF-UHFFFAOYSA-N 490.401 6.226 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1OC 881540 AYBGPBLEZOUSKF-UHFFFAOYSA-N 463.584 5.416 0 50 JKAA O=C(Nc1c(C(=O)Nc2cccc3ccccc23)cnn1-c1ccccc1)c1ccccc1F 972546 PRYFKWXIQZXNPK-UHFFFAOYSA-N 450.473 5.669 0 50 JKAA Cc1cccc(C(=O)Nc2c(C(=O)N3CCC(Cc4ccccc4)CC3)cnn2-c2ccccc2)c1 1152105 VTAXMKMXRWTEGC-UHFFFAOYSA-N 478.596 5.528 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2C)c1 1171133 WYKBUUZHZIMXQL-UHFFFAOYSA-N 453.951 5.036 0 50 JKAA O=C1C[C@@H](c2ccc([C@@H]3CC(=O)n4c(nc5ccccc54)S3)cc2)Sc2nc3ccccc3n21 1184487 JBXJMTBWWDNTST-VXKWHMMOSA-N 482.590 6.141 0 50 JKAA C[C@@H](C(=O)N1c2ccccc2[C@@](C)(c2ccccc2)CC1(C)C)N1C(=O)c2ccccc2C1=O 1206827 IVSKMRUBDCUAMB-ADXZGYQBSA-N 452.554 5.193 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc(OCC)c1OCC 1212422 GEGSSVMJYWIUML-UHFFFAOYSA-N 460.530 6.252 0 50 JKAA CCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 1817727 PKEVCIHSPHDUIE-UHFFFAOYSA-N 495.398 5.522 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 2055043 ZXTYZYFWUCFWET-UHFFFAOYSA-N 484.787 6.340 0 50 JKAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=S)NC(=O)c1ccccc1 2286583 XWERJTBVHFDUKR-UHFFFAOYSA-N 486.618 6.386 0 50 JKAA CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(N(CC)CC)cc3)c2)cc1 2745535 KHDZZOOSHSOAJI-UHFFFAOYSA-N 458.606 5.884 0 50 JKAA CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1 2825761 LVCSHXAHNQPGGK-MRXNPFEDSA-N 482.005 5.896 0 50 JKAA COc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc(Cl)c1OCc1cccc2ccccc12 2938389 IGCUWEZGZTVFDH-MFKUBSTISA-N 483.951 6.734 0 50 JKAA COc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OCc1cccc2ccccc12 2938478 GUABGZMFDLIARR-BUVRLJJBSA-N 469.924 6.425 0 50 JKAA O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2 3645509 QFMUQTPWJZZPBD-UHFFFAOYSA-N 489.399 5.744 0 50 JKAA O=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8599277 WOHUJBISCRGIRW-UHFFFAOYSA-N 473.926 5.748 0 50 JKAA CN(Cc1ccc(OCC[C@H]2CCCCN2C(=O)c2ccc3c(c2)OCO3)cc1)Cc1cccs1 11783847 KMHRNUXWVGAOHK-HSZRJFAPSA-N 492.641 5.573 0 50 JKAA COc1cc(-c2ccc(C(F)(F)F)cn2)cc2c1OCCN(S(=O)(=O)c1cccc(Cl)c1)C2 11791536 WPANMVUXSVNUNY-UHFFFAOYSA-N 498.910 5.013 0 50 JKAA COCc1c(C(=O)N2CCC(c3ccccc3)CC2)cnn1-c1nccc(-c2cc(C)sc2C)n1 12025039 PQJVURUXYMSQQA-UHFFFAOYSA-N 487.629 5.174 0 50 JKAA CCOC(=O)c1cnn(-c2ccc(C)cc2C)c1CN(C)[C@H](C)c1cc(-c2ccccc2)[nH]n1 12242183 ZXOKZUHIXUONTE-HXUWFJFHSA-N 457.578 5.249 0 50 JKAA CCOc1cc(C(=O)Nc2ccc([C@H]3OCC(C)(C)[C@@H](C(C)C)O3)cc2)cc(OCC)c1OCC 12411428 SRNZZUZRRRGTAP-VPUSJEBWSA-N 485.621 6.231 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 12861294 MTODSTANPUMWQD-UHFFFAOYSA-N 461.625 5.693 0 50 JKAA CC[C@](C)(Nc1ccc(Cl)cc1)c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 15636780 DMKVGIFQSVEVNZ-ULQDASTESA-N 492.882 7.671 0 50 JKAA CCCCOc1ccc(-c2ccc(C(=O)N[C@@H](N3CCCCC3)C(Cl)(Cl)Cl)cc2)cc1 15637119 FRMLATCZWSSECN-QHCPKHFHSA-N 483.867 6.445 0 50 JKAA CCCC[S@@](=O)C[C@@H](COc1ccc(C(C)(C)C)cc1)OC(=O)CSc1nc(C)cc(C)n1 16212643 SKDPBANOCSEJSY-NBLPZQPVSA-N 492.707 5.023 0 50 JKAA Cc1cc(=O)oc2cc(OC/C=C3\Oc4c(Cl)cc(Cl)cc4[C@@H]3N3CCOCC3)ccc12 16677437 LTOYNVONFBZNAJ-KVQLLZGNSA-N 474.340 5.137 0 50 JKAA COc1ccc(Oc2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)cc1 18155652 OFPBPZFFSNHLTH-FZDFQQAASA-N 473.528 5.884 0 50 JKAA O=c1/c(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)sc2nc3ccccc3n12 22241957 KCNSDTXSFXPEQL-MTJSOVHGSA-N 453.350 5.343 0 50 JKAA CCC1(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(CC)c2ccc(o2)C(C)(C)c2ccc1o2 25783862 AMZAQILURUCWDM-UHFFFAOYSA-N 460.614 8.456 0 50 JKAA CCCOc1ccc(Br)cc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1 37866152 HHBOWXZOLYQFNY-UHFFFAOYSA-N 467.794 7.615 0 50 JKAA aggregator,in-vitro C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)C(c4ccccc4)c4ccccc4)c3)C(=O)[C@@H]21 100961468 KFIDCYBRMCFOOS-BTZRARBUSA-N 451.522 5.126 0 50 JKAA CC(C)(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226842637 KSVSTAIYMSQLPT-WXFUMESZSA-N 495.406 6.342 0 50 JKAA O=C(COc1ncnc2ccccc12)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229586979 RTFYXBXOTANZNP-DKTBLOMDSA-N 454.486 5.018 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccccc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 239358437 NHHSGYLUOJJYCZ-QPPBQGQZSA-N 463.331 5.210 0 50 JKAA COc1ccc([C@@H]2[C@H](C(=O)N[C@H](CC(C)C)c3nc4ccccc4[nH]3)c3ccccc3C(=O)N2C)cc1 252537438 LEDAUFLAVSJKKL-ZONZVBGPSA-N 496.611 5.386 0 50 JKAA CC(C)(C)Oc1ccc(CCN(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1 1857782076 LZLFEJRTKMYGTQ-UHFFFAOYSA-N 473.569 5.742 0 50 JKAA CCOc1ccc(C2=N/C(=C/c3ccc(-n4cnc5ccccc54)cc3)C(=O)O2)cc1OCC 1875254777 RKPXMBYZBKQDEX-PXLXIMEGSA-N 453.498 5.167 0 50 JKAA CC1(C)C[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4)nc3)nc2-c2ccn3ncccc23)C(C)(C)O1 1875347637 AOLHXJUKJBIDJA-HSZRJFAPSA-N 498.562 6.105 0 50 JKAA CC[C@@H](C)Cc1nc(-c2cnn3c(C(F)F)cc(C)nc23)n(-c2ccc(OCC(F)(F)F)cc2)n1 1875348883 GEHVMRYTASAXEX-CYBMUJFWSA-N 494.468 5.753 0 50 JKAA C[C@@H](c1ccc(-c2ccccc2)cc1)N(C)C(=O)N=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)s1 1875352452 HUXQWRKNRNYNJA-CBKZDSQWSA-N 472.658 6.320 0 50 JKAA CC1(C)CCCN(CCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)C(=O)CC[C@H]43)C2)C1 2080745763 ZRQKIWOCYULNCN-PAFVVSGISA-N 455.683 5.942 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 671418 QJSNDQWCQPGATJ-CYBMUJFWSA-N 483.348 5.339 0 50 JKAA CCc1ccccc1NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(C)cc1)C[C@@H]2C(F)(F)F 674911 MLSXIXRFDBFCIB-QZTJIDSGSA-N 462.903 6.320 0 50 JKAA COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)c3cccs3)c3ccccc3)C[C@H]2C)cc1 841609 LGVZJFGNTDADCD-FQRUVTKNSA-N 482.605 6.584 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2cc(C)ccc2C)c1C 863537 ICTHSVJAQWCMFV-UHFFFAOYSA-N 454.523 5.494 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Oc2ccccc2)cc1 1015019 VCZOBYBRXCBTNY-UHFFFAOYSA-N 498.910 5.556 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 1051000 QMWJBAGEUOSKDK-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA Cc1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc(-c4cnc5ccccc5n4)c2)C3=O)cc1 1122825 KQLUSPLDQSLQSS-UHFFFAOYSA-N 457.489 6.198 0 50 JKAA O=C(Nc1ccc(I)cc1C(=O)Nc1ccccc1Cl)c1ccco1 1130431 OQMOIPFKKLAULO-UHFFFAOYSA-N 466.662 5.042 0 50 JKAA O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)c2)c1 1196926 OMQLIBHVFAZWSR-UHFFFAOYSA-N 488.521 5.230 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccccc2CC)S(=O)(=O)c2ccc(Cl)cc2)cc1 1206493 STZIEKWZWKKLQX-UHFFFAOYSA-N 472.994 5.135 0 50 JKAA COc1cc([C@H]2CC(=O)n3nc(-c4ccc(Cl)c(Cl)c4)nc3S2)cc(OC)c1OC 1454344 QQDIKQOHAVOVQP-MRXNPFEDSA-N 466.346 5.155 0 50 JKAA COc1cc(O)c(C(=O)c2ccccc2)cc1Cc1cc(C(=O)c2ccccc2)c(O)cc1OC 2568274 DCBNMBIOGUANTC-UHFFFAOYSA-N 468.505 5.168 0 50 JKAA COc1cc(Br)cc2cc(C(=O)Nc3ccccc3-c3ccccc3)c(=O)oc12 2846410 NHPSNFQJFKMJML-UHFFFAOYSA-N 450.288 5.483 0 50 JKAA CCOc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2859226 IDESVKAYSSJVRQ-AREMUKBSSA-N 469.537 5.568 0 50 JKAA Cc1c(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)oc2ccccc12 2994978 PLIZRIOOYFBYLG-UHFFFAOYSA-N 461.930 6.330 0 50 JKAA O=C(N[C@H](OCCSc1nc2ccccc2s1)C(Cl)(Cl)Cl)c1ccccc1 3106455 DLGOJAWRDCGNGQ-MRXNPFEDSA-N 461.823 5.531 0 50 JKAA CC[C@@H](NC(=O)CC[C@@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1)c1nc2cc(C)ccc2[nH]1 12150433 GWTKZQYNYFEZNF-DJUQAAIZSA-N 498.627 5.272 0 50 JKAA Cc1csc(CN(C)[C@H]2CCc3c(sc4ncn(Cc5cc6ccccc6s5)c(=O)c34)C2)n1 14999265 TVJHORZHPMNNOH-KRWDZBQOSA-N 492.695 5.475 0 50 JKAA COc1ccc(-c2n[nH]cc2CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)cc1 15071413 RSTYKRJUQBANRR-UHFFFAOYSA-N 462.604 5.436 0 50 JKAA OCCN(C(=S)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)c1ccccc1 15684887 WWWRSBVUOALJPJ-UHFFFAOYSA-N 476.605 6.160 0 50 JKAA COc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 15768842 XSKJIIJVHPVOAI-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)c1 20604426 GBLHJTUXWUZMGW-UHFFFAOYSA-N 457.408 5.130 0 50 JKAA COC(=O)[C@H](Cc1ccc(Cl)cc1)c1cc(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12 25560649 QQFLMSUEHWQWRQ-HSZRJFAPSA-N 483.347 6.178 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H]([C@@H]1C[C@H]3C(=CCCC3(C)C)C[C@H]1C)Nc1ccccc1-2 239302824 FPKKCOFAXQYIMC-JWIQCUOBSA-N 464.679 6.970 0 50 JKAA biogenic CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772491888 ILGNRIAATVOZEW-QZZAWBPDSA-N 452.635 5.821 0 50 JKAA O=C(O)[C@@H]1c2cc(Br)ccc2CCN1C(=O)OCC1c2ccccc2-c2ccccc21 1775955820 IKIQTKBIWIAPIL-QHCPKHFHSA-N 478.342 5.382 0 50 JKAA CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1cc(OC)c(OC)c(OC)c1 935565 VWSFFTRRPYBSIK-UHFFFAOYSA-N 482.389 5.273 0 50 JKAA Cc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 1151012 NCBPVRFLSSMLEJ-UHFFFAOYSA-N 494.560 5.687 0 50 JKAA Cc1cc(C)c(S(=O)(=O)Nc2cc(Br)c3oc4c(c3c2)C(=O)CCC4)c(C)c1 1207617 IZQXFEGIIFDNKE-UHFFFAOYSA-N 462.365 5.440 0 50 JKAA Brc1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1 1556318 ZRXVCYGHAUGABY-UHFFFAOYSA-N 482.013 7.444 0 50 JKAA in-vitro Cc1ccc(-n2c(SCc3cccc4ccccc34)nc3sc4c(c3c2=O)CCCC4)cc1 1821640 CHRJGDHMWOQCCP-UHFFFAOYSA-N 468.647 7.080 0 50 JKAA O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)NCCc1ccccc1 1895189 LLKCTDQOGVLQQC-UHFFFAOYSA-N 497.645 5.565 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)cccc3C(C)C)ccc2Cl)cc1C 2886553 BPJGMXRPGQNREV-UHFFFAOYSA-N 471.022 6.442 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2ccccc2C(F)(F)F)C1 2984945 VKQRRLKEYBFEKL-CQSZACIVSA-N 490.547 7.016 0 50 JKAA C[C@@H]1[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)CC[C@@]2(C(=O)O)CC[C@H]1C 3978827 WCGUUGGRBIKTOS-GPOJBZKASA-N 456.711 7.090 0 50 JKAA endogenous,in-man CC(C)(C)C(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(C(F)(F)F)ccc32)CC1 14991715 PTWGFBNROUJQGQ-UHFFFAOYSA-N 473.495 5.660 0 50 JKAA CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1 15635926 DAFUIWDLCPQMHZ-UHFFFAOYSA-N 468.726 7.617 0 50 JKAA CCOc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OCCOc1ccc(OC)cc1 15800433 IMBGCZDJUKFKLM-PDGQHHTCSA-N 465.980 5.534 0 50 JKAA CCn1nc(C)c(CN(C)C(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c1C 20606868 SFFUSFXCNYNPOX-UHFFFAOYSA-N 461.513 5.211 0 50 JKAA Brc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 25576793 RHIOLYIQGGBLEK-AZGAKELHSA-N 455.355 6.845 0 50 JKAA CCCc1c(OCCCOc2ccc(Sc3ccc(C(=O)OC)cc3)cc2)ccc(C(C)=O)c1O 45068698 KSXNBEDSAFKYPE-UHFFFAOYSA-N 494.609 6.333 0 50 JKAA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 137806653 OTRMFXSWOBENJI-BHDDXSALSA-N 486.877 5.718 0 50 JKAA COc1ccccc1C(=O)N1[C@H](C(=O)Nc2nc(-c3ccccc3OC)cs2)C[C@@H]2CCCC[C@H]21 230112864 FIYHIDMEOHNOCU-WTOYTKOKSA-N 491.613 5.239 0 50 JKAA Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 238899874 HEFWBRVSCFCCMX-XJMQMAFPSA-N 497.085 6.163 0 50 JKAA COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)cc1OC 239403068 RLTJEKQEQDPJCD-NKGCHRATSA-N 489.593 5.842 0 50 JKAA CC(C)[C@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)c1nc2ccccc2[nH]1 253412633 ROUQGMLRSSYXJC-UPVQGACJSA-N 489.620 5.004 0 50 JKAA CCOC(=O)O[C@@H]1C=C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257350606 YSDCEXZYULIZJJ-LZCIUNIUSA-N 458.727 8.425 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(OCc3ccccn3)cc1)c1cn(C(C)C)c3cccc(c13)N2 263584863 BQBSHIRZAAELMU-HHHXNRCGSA-N 492.579 5.396 0 50 JKAA biogenic COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)no2)cc1 1775977290 XVFSPYSXTBCACS-UHFFFAOYSA-N 468.918 5.089 0 50 JKAA O=C(NC1CCC(N2CCCCC2=O)CC1)c1c(Cl)cccc1Oc1ccc(F)c(Cl)c1 1875307859 NTGXGJZVMIWGCD-UHFFFAOYSA-N 479.379 5.978 0 50 JKAA CN(Cc1ccc2c(c1)OC(F)(F)O2)C(=O)c1cc(COc2c(Cl)cccc2Cl)on1 1875326348 HIYFLPOYLVQRRD-UHFFFAOYSA-N 471.243 5.154 0 50 JKAA O=C1c2ccccc2N[C@@H](c2cccc3nc(C(F)F)sc23)N1c1ccc2c(c1)OCCO2 2325853591 VXBZHDPYXGICCZ-JOCHJYFZSA-N 465.481 5.776 0 50 JKAA COc1ccc([C@H](O)[C@H](C)NC(=O)Cc2sc(-c3cccs3)nc2-c2ccccc2)cc1 2325860863 XNZGVRKXFHNLDH-UPCLLVRISA-N 464.612 5.328 0 50 JKAA COc1cccc(-c2ccc(C3(C(=O)N(C)Cc4cc(F)c(F)c(F)c4)CC3)cc2)c1OC 2325900342 UTICNMWNPMPFBX-UHFFFAOYSA-N 455.476 5.478 0 50 JKAA O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cc2cc(Br)ccc2oc1=O 936151 VXPJXYVCPUMBOH-UHFFFAOYSA-N 460.287 5.123 0 50 JKAA COC(=O)C1=CN(CCc2ccccc2)C=C(C(=O)OC)C1c1ccccc1OCc1ccccc1 1118855 GOONVUIHGZUGOX-UHFFFAOYSA-N 483.564 5.021 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1 1182988 JGZVWIHGDFSFIT-UHFFFAOYSA-N 461.543 5.256 0 50 JKAA O=C(COC(=O)c1cccc(N2COc3ccc4ccccc4c3C2)c1)Nc1ccc(F)cc1 1778955 CWFQYAGIMWQHKU-UHFFFAOYSA-N 456.473 5.131 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(Cl)cc3)o1)N(C(C)=O)c1ccccc1-2 2087141 WTJWHUKLETXLEY-DEOSSOPVSA-N 492.988 6.398 0 50 JKAA O=C(NCCOc1ccccc1)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 2171875 AWORMTWEBLGBLH-UHFFFAOYSA-N 450.538 5.266 0 50 JKAA COC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 2729059 KKCIZVXMKQOVRG-DVECYGJZSA-N 493.694 7.158 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccccc1F 2882998 NNXQWWIIQSAGMN-UHFFFAOYSA-N 459.761 5.795 0 50 JKAA COc1cc2c(-c3ccc(Br)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 2934172 VTRXKPNXTAKQBW-UHFFFAOYSA-N 474.358 6.329 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 2982155 JJVHOXMMHMKFEI-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1Br 2982546 ABZHZYFONINUAF-UHFFFAOYSA-N 452.786 5.353 0 50 JKAA CCOc1ccccc1NC(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12 4291030 AFGIEUKLABJDGZ-UHFFFAOYSA-N 455.992 6.141 0 50 JKAA O=C1N/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C(=O)N1c1ccccc1 9260702 NVUUJNWEMUJISR-DEDYPNTBSA-N 467.294 5.265 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)CSc3ccccc3)CC2)N(C)C(=O)CC(C)C)c1 12163213 NISJTYYLXKZWEA-AREMUKBSSA-N 482.690 5.142 0 50 JKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cc(Br)ccc1Cl 12360462 CDFBJWXCAPXHBO-UHFFFAOYSA-N 459.752 6.337 0 50 JKAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN([C@@H](C)CCc2c[nH]c3ccccc23)CC1 14989733 XABFNTDFEFFLKN-KMRXNPHXSA-N 479.640 5.056 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cc2cc(C3(O)CCN(Cc4ccccc4)CC3)ccc2o1 14993417 NSRILUDDBXUKGL-UHFFFAOYSA-N 460.961 5.822 0 50 JKAA O=C(Nc1ccc(N2CCC(NCc3nc4ccccc4s3)CC2)cc1)c1ccccc1F 15002434 PKFZGONHGPUQAO-UHFFFAOYSA-N 460.578 5.446 0 50 JKAA Cc1c(C)c(C)c(P(C(C)(C)C)C(C)(C)C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1C 56961829 RCRYEYMHBHPZQD-UHFFFAOYSA-N 480.761 10.662 0 50 JKAA CC[C@@H](C(=O)c1ccccc1)[C@@H](c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1 96027403 CEQWENFCDRGOCF-WDYNHAJCSA-N 457.614 6.211 0 50 JKAA COc1ccc(-c2noc([C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C(C)C)n2)cc1 227156410 DTCSERXKNMZERR-QHCPKHFHSA-N 463.559 5.088 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239305900 GEGJQTMGEAKWLA-DXSZVSTRSA-N 476.532 5.289 0 50 JKAA COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2occ(-c3ccccc3)c2c1 253399506 CZQMCBFHXWTVDI-SANMLTNESA-N 480.520 5.086 0 50 JKAA biogenic CC(=O)N1c2ccccc2C(c2ccccc2)(c2ccccc2)O[C@@H]1c1ccc(Br)o1 253470926 ILXHNZWTIPUJLH-RUZDIDTESA-N 474.354 6.416 0 50 JKAA CC(=O)O/C(C)=C1\CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]12C 257348868 JMQKTPZTDQXLKF-VJEAJUEASA-N 460.611 5.340 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@H](c1cc3ccccc3nc1N(C)C)c1cn(C(C)C)c3cccc(c13)N2 263586170 QVQZYXYGTRTSNK-RUZDIDTESA-N 479.584 5.037 0 50 JKAA biogenic Cc1ccc(NC(=O)CSC2=NC3(CCN(C(=O)OC(C)(C)C)CC3)Nc3ccccc32)cc1 263615268 BNJFDWLXYCOUMH-UHFFFAOYSA-N 480.634 5.266 0 50 JKAA CC(C)(C)c1ccc(CN(CCC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1 725240353 VUEFJBGZFJVXDF-UHFFFAOYSA-N 457.570 6.210 0 50 JKAA COc1cc(N2CCN(C(=O)c3cc4c(C)nn(-c5ccc(Cl)cc5)c4s3)CC2)ccc1F 1776003075 UKHNOFILXYPVHW-UHFFFAOYSA-N 484.984 5.159 0 50 JKAA O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCCN1C(=O)C[C@@H](Cc1ccccc1)c1ccccc1 1875347320 UBYHGHLPWBLCQW-ATIYNZHBSA-N 495.450 6.730 0 50 JKAA FC(F)(F)[C@H]1CCC[C@H](Cc2nc(-c3nccs3)nn2-c2cc(Cl)cc(Cl)c2)O1 1875349120 NICMHQFLLHCGEE-ZIAGYGMSSA-N 463.312 5.740 0 50 JKAA CCCOCCCc1nc(-c2ccc(-n3cnc4ccccc43)nc2)nn1-c1cc(C)nc(C)c1 1875349155 OMMGXHUDABUVSL-UHFFFAOYSA-N 467.577 5.039 0 50 JKAA C[C@@H](SCc1ncc(-c2ccc(Cl)cc2)o1)c1nc(-c2cccc(N3CCNC3=O)c2)no1 1875350972 GXSXJNIRKDELMN-CQSZACIVSA-N 481.965 5.569 0 50 JKAA COc1ccc([C@@H]2[C@H](C(=O)NCc3ccc(OC(F)F)cc3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873953 ZZZGPVQQLMMEBQ-AOYPEHQESA-N 494.538 5.406 0 50 JKAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 621919 MQYKXJMPSSIAIX-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2cc(Cl)ccc2Cl)o1 637891 RKFSLYACGRDSOK-UHFFFAOYSA-N 464.345 5.614 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3cccc(O)c3)c3ccccc3n2)c1 647893 QOSQQTDSARXZLH-UHFFFAOYSA-N 471.582 5.769 0 50 JKAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)c1 674175 YCHGNOPVRFXPQV-UHFFFAOYSA-N 470.594 5.875 0 50 JKAA CC(=O)Nc1ccc(NC(=O)COc2ccccc2C(=O)Nc2cccc(Cl)c2Cl)cc1 1141018 UPUWCEZYRNHJQU-UHFFFAOYSA-N 472.328 5.222 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cc(Cl)ccc2C)cc1 1174688 WCZXLASUQFQSOX-UHFFFAOYSA-N 477.413 5.122 0 50 JKAA COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Br)cc1Br 1215946 JWOTWHRFYJSWOO-UHFFFAOYSA-N 453.052 5.491 0 50 JKAA CCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 2081497 DNKVSZLESSQCCN-OAQYLSRUSA-N 475.654 6.846 0 50 JKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 2154350 ZVHVNBXYPFDGNY-UHFFFAOYSA-N 468.340 6.508 0 50 JKAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl 2389079 JBFKUGQWZXNAMM-OAQYLSRUSA-N 456.325 6.048 0 50 JKAA CC(C)COc1ccc(C(=O)N/C(=C/c2ccc(OC(C)C)cc2)C(=O)NCc2ccco2)cc1 9348951 RZPAYBWUQBQINQ-WGOQTCKBSA-N 476.573 5.189 0 50 JKAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 9846191 ISNMWCHJHAZVGS-UHFFFAOYSA-N 459.461 5.916 0 50 JKAA CCC(=O)Nc1cc(C(=O)N(C)[C@@H](C)c2cccs2)c2c(c1)nc(Cc1ccccc1)n2C 11782365 WOSAVPZXZVTCAQ-KRWDZBQOSA-N 460.603 5.407 0 50 JKAA Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)CCn3nc(C)cc3C)c(-c3cccs3)nc2c1 11785606 QXFNTCWILAPJEK-DEOSSOPVSA-N 488.657 5.683 0 50 JKAA COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(Cc2ccco2)C(=O)c2cncs2)c1 12122234 MGJIGHDTSRJMRV-UHFFFAOYSA-N 499.592 6.120 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2ccc(F)cc2Cl)CC1 13320540 OKMDJBFAJXZHPJ-UHFFFAOYSA-N 450.263 5.501 0 50 JKAA COc1cc2c(cc1NC(=O)CC13C[C@@H]4C[C@H](C1)CC(c1c(C)noc1C)(C4)C3)oc1ccccc12 13640792 GYRGLVOPGQYTEM-WPXDYFOFSA-N 484.596 7.066 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2C)c(C(=O)OC)c1C 15746402 PNDXAIHIPSCHFA-UHFFFAOYSA-N 481.014 5.085 0 50 JKAA CCOc1ccc(Br)cc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1 16400135 DQZUFVTYISAAKT-OVCLIPMQSA-N 477.358 5.726 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3Sc3ccccc3)cc2)cc1 16426345 YUTXPPFRRKVAQZ-UHFFFAOYSA-N 474.607 6.199 0 50 JKAA Cc1sc2nc(SCc3ccc(Br)cc3)n(Cc3ccccn3)c(=O)c2c1C 20343370 HUCKMMRBEYTKCD-UHFFFAOYSA-N 472.433 5.573 0 50 JKAA Clc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 25575484 NJYCIRZRZFXRHS-XZOQPEGZSA-N 481.770 6.451 0 50 JKAA Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C 33399280 CYCGGKILBWERDJ-UHFFFAOYSA-N 465.638 5.631 0 50 JKAA in-vitro CN(Cc1ccc2ccccc2c1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 55053212 OBPFRUCZJZKHDR-UHFFFAOYSA-N 486.044 6.393 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 70673156 CZCROZIJKBXZDP-IKEOEMBBSA-N 456.667 6.285 0 50 JKAA biogenic COc1ccc(C)cc1-n1c(S[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)nc2ccccc2c1=O 242048130 VTALNLOJZXUYEY-ANTGDGSKSA-N 479.646 5.124 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@H]13 244633200 FYZFYVOGEUZQNZ-RNVDDZJGSA-N 491.628 5.407 0 50 JKAA biogenic Cc1ccc2c(c1)NC(C)(C)c1ssc(=Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c1-2 252673319 QZJOPTKIWBQOPS-UHFFFAOYSA-N 495.655 5.269 0 50 JKAA Cc1cc(O)cc2c1[C@H](c1ccccc1)[C@@H]1CCC[C@@H]3[C@@H](c4ccccc4)NC(=S)N[C@@]13O2 253479116 OSMMFDTVBGGXAE-GTXUJGALSA-N 456.611 5.557 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H]4[C@@H](C[C@H]32)O[C@@]2(CC[C@H](C)CO2)[C@@H]4C)C1 253498822 LVRAKYNQYKVPIK-RSHBNFRMSA-N 458.683 6.365 0 50 JKAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc3ccccc3o2)CC1 299778841 QUCRILXKPASDKF-MUUNZHRXSA-N 497.639 5.440 0 50 JKAA C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1 644165887 RNMAUIMMNAHKQR-QFBILLFUSA-N 489.538 7.083 0 50 JKAA in-vitro O=C(OCc1cn2cc(Cl)ccc2n1)c1csc(-c2cc(Br)cs2)n1 918772816 JCROQEUQCKSJAJ-UHFFFAOYSA-N 454.758 5.292 0 50 JKAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12 1848442661 DSIFFPZQPODYPH-QHCPKHFHSA-N 482.536 5.588 0 50 JKAA C[C@@H](CCC(=O)Nc1nccs1)[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 1857525561 HCMMGPBPXPIOIX-XWOAIANESA-N 474.711 5.489 0 50 JKAA COc1ccc(C(=O)Nc2sc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)nc2-c2ccccc2)cc1 1857799488 GLFAWUGBHLKRKR-FGZHOGPDSA-N 469.566 5.813 0 50 JKAA Cc1cc(-c2nc(C3CCCCCC3)nn2CCCOCc2ccccc2)nn1CC(F)(F)F 1875349205 QDEMAEOJKKSJRJ-UHFFFAOYSA-N 475.559 6.057 0 50 JKAA C[C@@H]1CCN(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)[C@H]2CCCC[C@H]21 647329 ANNWPYFGTIHSOE-KUDFPVQQSA-N 468.523 5.555 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccccc1F 672665 ARTHRDWNULQLKT-AREMUKBSSA-N 458.489 5.773 0 50 JKAA O=C(Oc1ccc2ccccc2c1Cc1c(OC(=O)c2ccco2)ccc2ccccc12)c1ccco1 820607 UZIJEBRQWBSLGU-UHFFFAOYSA-N 488.495 7.208 0 50 JKAA COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c(Br)c(OC)c1OC 946987 NJAVRKDULCUECS-UHFFFAOYSA-N 463.353 5.159 0 50 JKAA COc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 994837 HUHAVQNFXDSAEA-LJQANCHMSA-N 482.820 5.261 0 50 JKAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](C)Oc1ccccc1 1114625 UAFCGXKDQZKOKB-LBPRGKRZSA-N 497.365 5.210 0 50 JKAA CCOC(=O)c1oc2cc(OC(=O)c3ccco3)ccc2c(=O)c1-c1ccc(Br)cc1 1127357 GNAGUZALLSLJRJ-UHFFFAOYSA-N 483.270 5.211 0 50 JKAA biogenic CCCCOC(=O)c1ccc(N[C@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 2054658 OGJOANPWVUBARG-HSZRJFAPSA-N 493.818 6.335 0 50 JKAA COC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@@H](c1ccccc1)C2 2104979 OIUCMVTUKHTFHL-OAHLLOKOSA-N 482.026 6.928 0 50 JKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3cccc(OC)c3)nc3ccc(Br)cc23)cc1 2108390 UNJOPQBCNKRSBO-INIZCTEOSA-N 491.385 6.173 0 50 JKAA Cc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n(-c3ccc(F)cc3)c(=O)c2c1C 2143200 QXLHCGOLUXOZSS-KBPBESRZSA-N 459.612 5.085 0 50 JKAA COc1cc(NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc(OC)c1 2196272 AKKJFYWBOSQEBT-UHFFFAOYSA-N 483.640 5.732 0 50 JKAA Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(-c5cccc(Cl)c5C)o4)c3C)nc2c1 2225307 GHEZYJOGUVAKRQ-UHFFFAOYSA-N 456.929 7.586 0 50 JKAA COC(=O)c1c(NC(=O)c2sc3nc(C(F)(F)F)c4c(c3c2N)CCCC4)sc(C)c1C 2763131 UHGUPXHQONPAFQ-UHFFFAOYSA-N 483.537 5.493 0 50 JKAA COC(=O)c1c(NC(=O)c2cc3cccc(OC)c3oc2=O)sc(C)c1-c1cc(C)ccc1C 2768466 SHGNCSLAXUNGGD-UHFFFAOYSA-N 477.538 5.494 0 50 JKAA CCOC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl 2835614 BXERXXPPECYGBW-UHFFFAOYSA-N 457.313 5.675 0 50 JKAA Cn1c(COc2ccc(C3CCCCC3)cc2)nnc1SCC(=O)c1ccc(Cl)cc1 2839678 UEZVYHICRVDFRT-UHFFFAOYSA-N 456.011 6.070 0 50 JKAA O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1nc(-c2ccccc2)cs1 3003868 JVHSRSRBCAPXNE-UHFFFAOYSA-N 463.342 5.262 0 50 JKAA CCOC(=O)C1(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc1o2 5813231 ZEXQMECTBYFPEY-UHFFFAOYSA-N 490.596 7.219 0 50 JKAA COc1ccc(NC(=O)CC[C@H]2CN(Cc3ccc4ccccc4c3)CC[C@H]2N(C)C)cc1OC 11784030 OXROYLFEJIOIGF-AZGAKELHSA-N 475.633 5.028 0 50 JKAA COc1ccc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)cc1 11869674 POKBWYRANJCLAG-SANMLTNESA-N 463.549 5.277 0 50 JKAA O=C(Cc1ccc(F)cc1)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12191289 YTVCOTJGENCYIJ-DEOSSOPVSA-N 453.579 5.259 0 50 JKAA Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(Cc1cccc3cccnc13)C2 12211788 FYEGXGHGWQNFEF-QHCPKHFHSA-N 480.608 6.020 0 50 JKAA C[C@]12CCc3ccccc3[C@]1(C)N(CCN1C(=O)O[C@]3(C)CCc4ccccc4[C@@]13C)C(=O)O2 12402610 WQDHPYOQEAGRJY-KMKVIZFGSA-N 460.574 5.131 0 50 JKAA CCOc1ccccc1-c1nc(CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)c(C)o1 12412521 CWMYPKVXRSEIJP-UHFFFAOYSA-N 473.558 5.072 0 50 JKAA biogenic,in-vitro O=C(Nc1ccccc1-c1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@H]1c1ccccc1 13306863 FHVYEWSPLMHHGI-KMKVIZFGSA-N 472.588 6.838 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OC)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 13616537 WSEMHUIXRFOPRO-VWNXMTODSA-N 465.347 5.709 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 14963862 JXIHGOCQXWHACL-VWLOTQADSA-N 494.632 5.254 0 50 JKAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCc2ccc(F)cc2)cc1)Cc1cccnc1 14980966 JPVATSZZLTZMTO-UHFFFAOYSA-N 470.500 5.371 0 50 JKAA Cc1ccsc1C(=O)N1CCC[C@@H](COc2ccc(CN(C)CCc3ccccc3)cc2)C1 14988001 CWHZZLFQAFVNPQ-RUZDIDTESA-N 462.659 5.662 0 50 JKAA O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 16275611 UUUSSQKFWYSGGE-UHFFFAOYSA-N 466.625 5.687 0 50 JKAA O=C(CN1CCN(c2ccccn2)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 19931792 JLGKOPXKDAPDID-UHFFFAOYSA-N 470.520 5.052 0 50 JKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)Nc2ccccc2)C1 20563067 KPQMJAFLLPQIPL-MRXNPFEDSA-N 450.608 5.527 0 50 JKAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 104273514 LEECASCTIWGMMQ-WFDFDODZSA-N 475.504 5.059 0 50 JKAA COc1ccc([C@H](CC(=O)N[C@H]2CCCc3c2[nH]c2ccccc32)c2cc3c(cc2O)OCO3)cc1 824654075 GSEAZILESAKHGS-URXFXBBRSA-N 484.552 5.327 0 50 JKAA biogenic COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)[C@@H](C)Oc2ccccc2OC)cc1Cl 1857799735 XJGWLKWOUFHFGA-GOSISDBHSA-N 491.975 5.294 0 50 JKAA COc1ccc(C(=O)COC(=O)[C@H]2CC=CC[C@H]2C(=O)N(c2ccccc2)c2ccccc2)cc1 990625 SVYCWBZUCCVBCO-FTJBHMTQSA-N 469.537 5.368 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1049834 PZSXYYAPOFKMLL-UHFFFAOYSA-N 465.962 5.169 0 50 JKAA Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 1144101 OUFJFBVLEJHEEJ-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 1181805 BRXOCYHVFOQJLE-UHFFFAOYSA-N 452.539 5.519 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1814587 FLWUZVKBKJOLKC-UHFFFAOYSA-N 490.604 6.110 0 50 JKAA CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1 1828478 TZFOYGJZAKPRMX-UHFFFAOYSA-N 479.005 6.026 0 50 JKAA CC(C)(C)c1ccc(-c2nc3s/c(=C\c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc1 1845147 NHTHVIORKUYIRR-ULJHMMPZSA-N 467.594 5.242 0 50 JKAA Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1 2796420 UDRUHXBIVIOSIE-UHFFFAOYSA-N 487.913 5.718 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Cl)cc1Cl 2814003 BCKNSBURDAGOGT-UHFFFAOYSA-N 458.395 6.397 0 50 JKAA COc1cc(-c2ccc(NC(=O)c3cccc(C)c3)c(OC)c2)ccc1NC(=O)c1cccc(C)c1 2825878 MBHWWOIMZUCLQD-UHFFFAOYSA-N 480.564 6.492 0 50 JKAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 2881404 ZNFWSCIPIWJRLB-UHFFFAOYSA-N 465.336 6.687 0 50 JKAA CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1cccc(SC)c1 2884749 XTGKWZYQJXIUQC-UHFFFAOYSA-N 462.641 5.323 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1 2985429 KIHFMIQTGZKOBS-UHFFFAOYSA-N 465.962 5.900 0 50 JKAA O=C(NC(CSCc1ccccc1)CSCc1ccccc1)C(=O)c1c[nH]c2ccccc12 3146721 SSEDXFQVIGRTQK-UHFFFAOYSA-N 474.651 5.702 0 50 JKAA CN(C(=O)CSc1nc2ccc(NC(=O)COc3ccccc3)cc2s1)c1ccccc1 8673782 QBNYVZJJTOCRKA-UHFFFAOYSA-N 463.584 5.069 0 50 JKAA CCOc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)ccc1OC(=O)c1ccc(OC)cc1 9559895 TZHVTJSQEKOWQD-DEOSSOPVSA-N 467.521 5.940 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](C(=O)c1ccccc1)Nc1ccc(Br)cc1-2 9601849 PHEABIRXFRAIAF-HXUWFJFHSA-N 471.380 5.207 0 50 JKAA O=C(Nc1ccc(N2CCC(N[C@@H](CCn3ccnc3)c3ccccc3)CC2)cc1)c1ccccc1F 11784770 BMRUQAWNBVXJEZ-LJAQVGFWSA-N 497.618 5.665 0 50 JKAA COc1cc2c(cc1OC)CN(Cc1cccc(O[C@H](C)CNC(=O)c3cccc(Cl)c3)c1)CC2 12038464 GFXJYTCGAUDOCE-LJQANCHMSA-N 495.019 5.113 0 50 JKAA COC(=O)c1ccc(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)cc1 12280246 JFBYDFIHHIYUBX-RUZDIDTESA-N 495.019 5.315 0 50 JKAA COc1cc(CN(C(=O)[C@@H]2CCOC(C)(C)C2)C2CCCC2)cc(OC)c1OCc1cccc(F)c1 12325224 HXIFCVCSUTXLGV-JOCHJYFZSA-N 499.623 5.898 0 50 JKAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cccc(-c4ccccc4C)c3)CC2)C1=O 14531526 FGBFWOFHPZQSLF-UHFFFAOYSA-N 497.639 5.107 0 50 JKAA CN(C/C=C/c1ccccc1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 15068439 VNLOLNXAUPKECJ-RMKNXTFCSA-N 462.022 5.753 0 50 JKAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 16188705 YAVNDTYBXVDWDI-UHFFFAOYSA-N 498.910 5.445 0 50 JKAA O=c1c2c3c(sc2nc(SCc2ccccc2C(F)(F)F)n1Cc1ccncc1)CCCC3 20495169 CVAPSPPAWFFFRI-UHFFFAOYSA-N 487.572 6.091 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1C 100451173 WKJNHEHSYQCKHN-XGFDYLOESA-N 461.561 5.629 0 50 JKAA BrC1(Br)[C@H]2C[C@@]34CCCC[C@@]3(C[C@H]21)C4(Br)Br 101048523 POTPGOCQLWBNLK-JXUBOQSCSA-N 477.860 5.559 0 50 JKAA CC(C)[C@H]1CC[C@H](C)C[C@H]1OB(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 169810009 APDCUDTVQNGARJ-TWTQOQAESA-N 476.595 8.404 0 50 JKAA CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(OC)(OC)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257356225 GXUQKUXUEMLIPC-KNOHJXPXSA-N 458.771 8.509 0 50 JKAA CCOc1ccc(NC(=O)[C@H]2C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(F)c2)cc1 1775965074 AXXDYWIRBHHNSO-ZEQRLZLVSA-N 485.559 6.218 0 50 JKAA COc1ccn2ncc(C(=O)O[C@H](c3ccc(Br)cc3Cl)C(F)(F)F)c2c1 2325862139 KFRMSGFNEYCCCR-OAHLLOKOSA-N 463.637 5.219 0 50 JKAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)C[C@H]3CCCc4ccc(C(=O)O)cc43)c2)c1 2325878264 JJTHZCIJPBGPLD-OAQYLSRUSA-N 471.557 5.464 0 50 JKAA O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Br)o1 805605 SUSVUZHVEXSVMN-UHFFFAOYSA-N 454.107 5.854 0 50 JKAA COc1ccc(CN(CC[C@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 856801 IBRKOWZDJXRAHJ-NOZRDPDXSA-N 491.628 6.318 0 50 JKAA biogenic Cc1nn(Cc2cccc(NC(=S)NCc3ccc(Cl)cc3)c2)c(C)c1Br 1120479 ABWOHGBUULMHNY-UHFFFAOYSA-N 463.832 5.451 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1800606 BNYUXDPDWFDOFH-UHFFFAOYSA-N 490.604 6.110 0 50 JKAA COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccc(Cl)cc3)c2)c2ccccc12 2222619 FQSNCELCJWIIDC-UHFFFAOYSA-N 472.976 6.201 0 50 JKAA CCCOc1ccc2ccccc2c1[C@H]1Oc2nc(SCC)nnc2-c2ccccc2N1C(C)=O 2822381 HIRCNVYCUOXQPI-AREMUKBSSA-N 486.597 6.037 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(Br)cc1Cl 2852416 JPMUBHQLYWMMAK-UHFFFAOYSA-N 481.824 6.427 0 50 JKAA C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1 2853257 BRRIGZQVIUUFGQ-QGZVFWFLSA-N 476.520 5.316 0 50 JKAA CC1=CC(=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)C=C(C)N1Cc1ccccc1 2996660 OUQIABVMMZMGSZ-UHFFFAOYSA-N 491.616 5.971 0 50 JKAA COC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(Cl)c2)cc1 8868285 HVBRELBDRIJMRD-QFIPXVFZSA-N 459.885 5.291 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3nccnc3c2)CC1 12038922 QAZLFEJJBYDHNJ-MHZLTWQESA-N 488.632 5.426 0 50 JKAA Cc1ccc([C@H]2Cc3c(C(=O)N[C@@H]4CCOC4)c(=O)cc(C)n3-c3ccc(Cl)cc3S2)s1 12331116 AIZVUMHWRSQZJK-OPAMFIHVSA-N 487.046 5.077 0 50 JKAA O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 13961457 BGAUXRWQPUBZGH-UHFFFAOYSA-N 465.891 5.441 0 50 JKAA Cc1nc(CC(=O)N2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3C)CC2)cs1 14878979 PBZIZTUJNPUVLG-UHFFFAOYSA-N 469.614 5.228 0 50 JKAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N[C@@H](C)c4csc(C)n4)c3C3CC3)n2)c(C)s1 14962185 HTTOIZJUVCUZOB-ZDUSSCGKSA-N 464.620 5.141 0 50 JKAA COC(=O)c1sc2nc(CN(C)Cc3ccccc3)ccc2c1NC(=O)c1ccccc1Cl 14987748 YBAPVIMDUHWYHH-UHFFFAOYSA-N 479.989 5.621 0 50 JKAA Cc1nc([C@H](C)NC2CCN(c3ccc(NC(=O)Cc4cccc(F)c4)cc3)CC2)cs1 14993331 CYNGRUGHBLIXCC-KRWDZBQOSA-N 452.599 5.091 0 50 JKAA C[C@@H](c1cc(-c2ccccc2)[nH]n1)N(C)Cc1cc2ccc(Cl)cc2n(Cc2ccccn2)c1=O 14997552 KAVWWPGIQQWUIO-IBGZPJMESA-N 484.003 5.681 0 50 JKAA O=C(c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCN(c2ccccc2)CC1 16212364 FLNVYGNMXRGCBK-UHFFFAOYSA-N 482.634 6.049 0 50 JKAA O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)s1 16993730 ASMWAQRGNFSYER-JLHYYAGUSA-N 486.578 5.820 0 50 JKAA C[C@H](c1ccco1)N(C)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1 20868848 IIHLMXVEMIRIAW-RJRNSMGGSA-N 462.565 5.695 0 50 JKAA c1ccc(CNc2nc(NCc3ccccc3)nc(Sc3nc4ccccc4s3)n2)cc1 22018870 CCPXQYOQDSGLBM-UHFFFAOYSA-N 456.600 5.857 0 50 JKAA O=Cc1ccc(OCCOc2ccc(/C=C3/SC(=O)N(Cc4ccccc4)C3=O)cc2)cc1 25781889 ROEBDFRNZOUFEW-LFVJCYFKSA-N 459.523 5.193 0 50 JKAA O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(SCc2ccc(Cl)cc2Cl)cc1 52537754 DTFIIHMVVKUTNL-UHFFFAOYSA-N 486.468 6.046 0 50 JKAA CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 101621007 DYMUCYBWUKKYSE-ITWZUIQWSA-N 475.588 5.788 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccccc3)C2)c1 170615690 OJGFRYKDFQHTIP-IBGZPJMESA-N 455.308 5.051 0 50 JKAA COc1cc2c(cc1OC)[C@@H]1CCCC[C@H]1O[C@H]2c1ccc(OCc2ccccc2)c(OC)c1 230059580 PQXALHVYEZOXGK-ZJVHSOCCSA-N 460.570 6.437 0 50 JKAA Cc1ccc(OC(=S)O[C@@H]2C[C@H]3C=C[C@H]4C[C@@H](OC(=S)Oc5ccc(C)cc5)[C@H]2[C@@H]34)cc1 257347204 ZPBXGQBEJXNORK-JOEBEOFBSA-N 466.624 5.943 0 50 JKAA O=C1c2ccccc2[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1Cc1c[nH]c2ccccc12 334163607 YUECEUKKAWBZDZ-PMERELPUSA-N 453.545 7.062 0 50 JKAA COc1cc(Cl)ccc1S(=O)(=O)N[C@@H](c1c[nH]c2ccccc12)C(Cl)(Cl)Cl 1772769769 DDNAMKVMAHSHNW-INIZCTEOSA-N 468.189 5.220 0 50 JKAA CC(C)n1cc(CCC(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc21 1775971126 FZDYSRIOUVSBQA-SANMLTNESA-N 479.624 5.711 0 50 JKAA COc1ccc(-c2oc3ccc4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c3c2CC(=O)O)cc1 1848443406 OUKQYLZYCKYKFR-UHFFFAOYSA-N 486.476 5.526 0 50 JKAA O=C(Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)s1)c1cccc(F)c1 1857799894 LQCPVFLMZDUOAV-UHFFFAOYSA-N 475.936 6.103 0 50 JKAA CCCC[C@H](CC)CC(=O)NC[C@]12CCC[C@H]1N(c1nc3c(C)c(C)ccc3s1)CCC2 1875336853 OEBDWBIJLXINTJ-VBANMALSSA-N 455.712 6.775 0 50 JKAA C[C@H](CC(=O)NC1CCN(C(=O)C[C@@H](C)c2ccc(F)c(F)c2)CC1)c1ccc(F)c(F)c1 1875378791 KFUGXRVXYNLYIO-HZPDHXFCSA-N 464.503 5.038 0 50 JKAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2)N2N=CNC2=N3)cc1OC 637999 RYLBXYSQGBFZHB-JWQCQUIFSA-N 472.932 5.161 0 50 JKAA O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 647386 FPYZZCPKBBFSGQ-WBVHZDCISA-N 499.718 6.212 0 50 JKAA COc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3n2)cc1OC 656390 HVLGBZSKHPGJPS-UHFFFAOYSA-N 487.987 5.535 0 50 JKAA Cc1c(NC(=O)c2ccc(I)o2)cccc1-c1nc2ccccc2s1 989762 GRRUTPQPWTVPGB-UHFFFAOYSA-N 460.296 5.722 0 50 JKAA O=C(NCc1ccc(-n2cccn2)cc1)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 1009175 AXCXXVDEEPAKMM-UHFFFAOYSA-N 496.880 5.184 0 50 JKAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CSc1nc2ccccc2n1-c1ccccc1 1050151 VIXAARUGCWVACW-RCZVLFRGSA-N 468.626 5.261 0 50 JKAA C[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)C(=O)Nc1nccs1 1141201 UVKBUNFXHVKVGX-CYBMUJFWSA-N 490.441 5.876 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3n2)cc1OC 1204150 QSACXAKNJIFRDD-UHFFFAOYSA-N 482.462 5.025 0 50 JKAA O=C(Nc1c(C(=O)Nc2cccc(Cl)c2)cnn1-c1ccccc1)c1ccccc1Cl 1212214 MGRQGCUOXUKLPQ-UHFFFAOYSA-N 451.313 5.684 0 50 JKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1cc(Cl)cc(Cl)c1 1816243 VMHFGUAOZBQDKC-UHFFFAOYSA-N 492.478 7.021 0 50 JKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(SC)cc2)cc1OC 2402500 NQJQCLQLSZOSDA-IZZNHLLZSA-N 484.581 5.230 0 50 JKAA Cc1ccccc1-n1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(Cl)cc1Cl 2507710 BESSNXIYPNPCAU-UHFFFAOYSA-N 483.424 5.958 0 50 JKAA COc1cc(Cl)c([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1OC 2823512 KIHVYPLDAAILSP-HSZRJFAPSA-N 492.988 6.005 0 50 JKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 2840768 YNABMGXPRJIDED-CQSZACIVSA-N 460.397 5.255 0 50 JKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2CC)cc1 2847250 QKPHOHQDCWQPRD-AWEZNQCLSA-N 479.433 6.038 0 50 JKAA O=C(Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1ccccc1Br 2926951 UYYILPXIPBDVHY-UHFFFAOYSA-N 462.130 6.816 0 50 JKAA O=P(Nc1ccccc1Br)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 2963448 ACIPCZASVLLEMH-UHFFFAOYSA-N 473.090 7.434 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C 2984213 FFHDNGZENYZYPT-UHFFFAOYSA-N 479.989 6.209 0 50 JKAA COc1cc(CNc2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(Cl)cc1Cl 6458926 OBKVSTYOZCFVSA-UHFFFAOYSA-N 473.400 6.030 0 50 JKAA O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccc1 11617280 UKHXFNMEESCBBU-QHCPKHFHSA-N 499.954 5.391 0 50 JKAA CCC(=O)N(CC[C@H](Cc1ccccc1)[C@H]1CCOC(C)(C)C1)Cc1ccc(OC)c(OC)c1 12660748 ISYXBEVIZTZMNB-RPBOFIJWSA-N 467.650 5.897 0 50 JKAA biogenic Cn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1C(c1ccccc1)c1ccccc1 16381785 ZZDZQNAMFQUCBT-UHFFFAOYSA-N 453.611 5.849 0 50 JKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2cccnc2)nc2c(Cl)cccc12 16392165 YAGKNZDTDAAVLN-UHFFFAOYSA-N 485.950 6.203 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)ccc1N1CCCCC1 16425446 OYWLPTIUXDDOHQ-SFTDATJTSA-N 498.023 5.721 0 50 JKAA CCn1ncc(-c2cc(C(F)F)nc3sc4c(c23)N[C@@H](c2ccc(C)s2)NC4=O)c1C 20608391 OKKJIPGGWSEIMJ-LJQANCHMSA-N 459.547 5.650 0 50 JKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1 25579269 QAJLFPGURJQZRL-GJZUVCINSA-N 464.949 5.998 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1Br 25582754 FWHJTWJYALBHFY-LAUBAEHRSA-N 475.795 6.415 0 50 JKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)C2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)C1 100818496 CWOJRUOTZQVQID-FREGXXQWSA-N 460.662 5.905 0 50 JKAA Cc1c(C)c2ccc(O[C@H](C)C(=O)N3CC[C@]4(O)CCCC[C@H]4[C@@H]3c3ccccc3)c(C)c2oc1=O 238950801 ZPVWEGDUMYPORE-KDWMSEJSSA-N 489.612 5.380 0 50 JKAA biogenic CC(C)[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 252515545 LHUZFSPENCXRKQ-HVEWFBSXSA-N 464.694 5.850 0 50 JKAA C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccncc3)[C@H](c3ccc(Cl)cc3)[C@@H]2C1 254699400 PHVDXAHYJLHOKK-IUTCDCFMSA-N 476.407 7.071 0 50 JKAA O=C(NCCC1=CCCCC1)[C@@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2 299770442 VOPJVZBAELXURF-VWLOTQADSA-N 460.593 5.742 0 50 JKAA Cc1ccc2c(c1)CCCN2C(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2 875127331 LJZDKENFARKDIC-UHFFFAOYSA-N 460.555 5.048 0 50 JKAA Cc1ccc(NC(=O)[C@H]2C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)cc1 1775975888 LZVRHRAVCSZSTR-IZLXSDGUSA-N 479.624 7.015 0 50 JKAA Cc1ccccc1-c1cc(C(=O)Nc2cnc(Oc3ccccc3)nc2)c2cnn(C(C)C)c2n1 1776003725 ABWYSWHCGCMCCV-UHFFFAOYSA-N 464.529 5.822 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 1848443616 JKLISIRFYWXLQG-ANJZIQFASA-N 458.727 7.314 0 50 JKAA Cc1cc(C(=O)N(CCCNC(=O)[C@@H]2CCC[C@H]3[C@@H]2C3(F)F)Cc2ccccc2)c(C)cc1Cl 1875346569 HMRKHMAMUGCRME-JCTONOIOSA-N 489.006 5.787 0 50 JKAA C[C@@H]1CCC[C@@H](N(Cc2c(F)cccc2Cl)C(=O)c2nc(N(C)C)ncc2Br)[C@@H]1C 1875346861 NUVNYWRPAULPEW-PJIJBLCYSA-N 497.840 5.565 0 50 JKAA CCc1csc(-n2cc(C(=O)Nc3ccc(Cl)c(C(=O)Nc4ccccc4)c3)cn2)n1 1875353007 UDKUQVLTUKAPNK-UHFFFAOYSA-N 451.939 5.049 0 50 JKAA Cc1cc(CNCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)n(C2CCCC2)n1 1875387551 MWVFCXFGQDOSFY-UHFFFAOYSA-N 463.592 5.017 0 50 JKAA Cc1ccc2c(C)c(C(=O)Nc3nnc(-c4ccc(Oc5cccc(Cl)c5C)cc4)s3)oc2c1 2050024811 AIJQAQZVIGOTQT-UHFFFAOYSA-N 489.984 7.575 0 50 JKAA CCn1c(S[C@H](C(=O)Nc2ccccc2C(F)(F)F)C(C)C)nc2ccc(F)cc2c1=O 2325861956 DMQFNLWNRZOOJH-SFHVURJKSA-N 467.488 5.330 0 50 JKAA Cc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)ccc4I)cc3n2)cc1 885993 QQFQLJPTEAFIMK-UHFFFAOYSA-N 488.716 5.239 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CC[C@H](C(C)(C)CC)C2 1061001 RABMFDLAIVAEQF-KRWDZBQOSA-N 496.629 5.372 0 50 JKAA COc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1Cl 1112389 BPXXIHASBAHJEO-UHFFFAOYSA-N 455.750 6.042 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 1123035 ZMIVPCBNBZNEBN-UHFFFAOYSA-N 464.146 6.261 0 50 JKAA C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O)C(=O)c1ccccc1 1176436 OIEFCHPMYTZUAC-LJQANCHMSA-N 491.499 5.708 0 50 JKAA COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc(OC)c1OC 1220024 SLGVKRQTTIWIIY-UHFFFAOYSA-N 454.935 5.895 0 50 JKAA CC(C)(C)Oc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 1576236 JAUKCFULLJFBFN-RUZDIDTESA-N 459.542 5.398 0 50 JKAA biogenic,in-vitro O=C(COc1ccc(Cl)c(Cl)c1)N(Cc1ccc(Br)cc1)c1cccc(Cl)c1 2464400 YGHXUOQRCQMRNP-UHFFFAOYSA-N 499.619 7.022 0 50 JKAA COc1ccc([C@H]2C(c3nc(-c4ccccc4)cs3)=C(N)Oc3c2c(=O)oc2ccccc32)cc1 2472414 ZRTVSEJVAPABDE-JOCHJYFZSA-N 480.545 5.777 0 50 JKAA CN1c2ccccc2-c2ccccc2[C@@]12C=Cc1cc(Br)cc(Br)c1O2 2493380 AWMYJTYANAGAIY-QFIPXVFZSA-N 469.176 6.587 0 50 JKAA O=c1c2c(-c3ccc(F)cc3)csc2nc(SCc2ccc3c(c2)OCO3)n1-c1ccccc1 2679590 XYOQSLYWQZYZBP-UHFFFAOYSA-N 488.565 6.274 0 50 JKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12)N1CCc2ccccc2C1 2780340 KRLJIISZGWOKGW-UHFFFAOYSA-N 472.470 5.767 0 50 JKAA O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)N1CCCCCC1 2781480 DWSANLVKFGIGJV-UHFFFAOYSA-N 456.390 5.206 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1cc(C)ccc1OC 2874808 AQZVFKDXCLAACR-UHFFFAOYSA-N 494.657 5.579 0 50 JKAA Brc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c1 2878377 OHRUKEWDUQEAHG-OAQYLSRUSA-N 477.387 6.097 0 50 JKAA Cc1ccc(-c2csc(-c3c(N)c(C(=O)c4ccc5c(c4)OCO5)n4ccccc34)n2)cc1C 8611747 OAIFYMMYPKJGJJ-UHFFFAOYSA-N 467.550 5.889 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c1 8692074 ONTVJSXGROTINI-MRXNPFEDSA-N 460.814 5.213 0 50 JKAA aggregator Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1 14996434 CCGHPUORPHATPA-RUZDIDTESA-N 480.612 5.265 0 50 JKAA COCc1ccc(C(=O)N[C@H](C)c2nnc(SCC3CCCCC3)n2-c2cccc(Cl)c2)o1 15005638 HIDOUVHBBKUEET-MRXNPFEDSA-N 489.041 5.824 0 50 JKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccc4ccccc4n3)CC2)c1 19224799 KTXFSJSDCXMTES-UHFFFAOYSA-N 451.570 5.761 0 50 JKAA COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)c(OC)c1OC 25783005 WQNVAAURHQRFKK-NLFFAJNJSA-N 450.922 5.608 0 50 JKAA C=CCCCCCCCO[C@@H]1CCCC[C@H]1N(C/C=C/C=C/C)S(=O)(=O)c1ccc(C)cc1 43763473 JASGZUGEAFTOAY-SRRCSKJLSA-N 473.723 6.972 0 50 JKAA O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5F)ccc4s3)c(F)c2)C1 66098695 GVXGVDIXINMAAL-UHFFFAOYSA-N 450.510 5.349 0 50 JKAA in-vitro BrC1(Br)[C@@H]2C[C@]34CC=CC[C@]3(C[C@H]21)C4(Br)Br 104289653 GKRZJKHPXKOPBA-ZYUZMQFOSA-N 475.844 5.335 0 50 JKAA Brc1ccc2c(c1)c1ccccc1n2-c1ccc(-n2c3ccccc3c3ccccc32)cc1 215763555 NEYCIRFFXNWOAH-UHFFFAOYSA-N 487.400 8.643 0 50 JKAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(C(F)(F)F)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 230056910 DLMAWDOBBYYXGS-YTFSRNRJSA-N 482.458 5.155 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 239433486 XTNBJNPXYRDGNZ-RSXGOPAZSA-N 467.396 7.368 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cccc(OC)c4OC)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248250439 PALBUUIYSYRYJD-BWKNWUBXSA-N 450.922 5.608 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)C(=O)O 248331985 IAWGZKRQDHPFCZ-YSQGCGPUSA-N 498.748 7.804 0 50 JKAA biogenic,in-vitro CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(Br)s1)c1cn(C(C)C)c3cccc(c13)N2 263588485 UQXUUBKVRKVERE-HXUWFJFHSA-N 470.392 5.246 0 50 JKAA Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3ccc(Br)cc3)C2)cc1 328599013 PTMVTNCCXFOGAS-JOCHJYFZSA-N 469.404 5.606 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccccc3Br)C2=C1O 409414294 SHQWGJQEXIEXRM-OAQYLSRUSA-N 464.363 5.834 0 50 JKAA O=C(NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1)Nc1cccc2ccccc12 409682724 FLAIATCLDPWJCC-UHFFFAOYSA-N 455.537 5.022 0 50 JKAA COc1ccc([C@@H](CC(=O)NCC[C@@H](c2ccccc2)c2ccco2)c2cc3c(cc2O)OCO3)cc1 824654869 QZLIAQRIXFYXKS-BJKOFHAPSA-N 499.563 5.583 0 50 JKAA biogenic CCCc1cc(=O)oc2cc(OC(=O)[C@@H](CC)NS(O)(O)c3ccc(C)cc3)c(Cl)cc12 951726853 MHVGDJOJMWVJMZ-LJQANCHMSA-N 479.982 5.706 0 50 JKAA C[C@H](c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1 1772820551 IPESYYFOXATSFJ-LJQANCHMSA-N 497.624 5.021 0 50 JKAA Cc1ccc(OCCCc2nc(-c3ccc(N4CCC(O)CC4)cc3)nn2[C@H](C)c2ccncc2)cc1 1875349151 OGBARJOXYCMELN-HSZRJFAPSA-N 497.643 5.231 0 50 JKAA Cc1cc(C(=O)N2CCc3ccccc3[C@@H]2C(=O)OC(C)(C)C)ccc1NC(=O)CC(C)C 2325861854 ALRDFCTUGANTBW-XMMPIXPASA-N 450.579 5.061 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2C)cc1C 1058585 NNHOIALRZRFUKU-UHFFFAOYSA-N 491.382 5.567 0 50 JKAA CSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccc(C)cc3)oc3ccccc23)n1 1070364 DAWWXRSZPJMJBJ-UHFFFAOYSA-N 452.923 5.411 0 50 JKAA COc1cc(NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1NC(=O)c1ccccc1Cl 1141182 SHOIQOGABGEJTP-UHFFFAOYSA-N 486.955 6.432 0 50 JKAA COc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C(=O)c4ccccc4)c4ccccc4)cc3C2=O)cc1 1159290 ZEEHYFSMWDBPTP-MHZLTWQESA-N 491.499 5.277 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3)o1)N(C(C)=O)c1ccccc1-2 1171674 XKNMQRCEKBTIRF-JOCHJYFZSA-N 464.934 5.618 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)NCc2ccco2)C1 1173520 RLFAGGIQZIUERW-HNNXBMFYSA-N 471.022 6.328 0 50 JKAA COc1ccc([C@@H]2Nc3ccc(I)cc3C(=O)N2c2ccc(C)cc2)cc1 2086002 MPGGDIGJPQNLMX-OAQYLSRUSA-N 470.310 5.379 0 50 JKAA C[C@@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccccc1 2096081 JOAMENFECQFZIX-QGZVFWFLSA-N 475.639 5.296 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCc4ccccc4)cc3n2)s1 2112971 KJKJNKGDOPEYFK-UHFFFAOYSA-N 458.509 5.402 0 50 JKAA CC(C)CCSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 2267605 RIUSRJSDGZTEOR-JOCHJYFZSA-N 480.718 6.937 0 50 JKAA biogenic O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)Nc1ccc(Cl)c(Cl)c1 2378643 HZESSCPLKMZRPR-UHFFFAOYSA-N 476.863 6.521 0 50 JKAA CC[C@H](NC(=O)c1cc(Cl)c(C)c(Cl)c1O)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC 2385108 AXOAKZFQANXHKD-JOCHJYFZSA-N 494.503 7.928 0 50 JKAA Cc1cc(Cl)ccc1NC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 2840569 IHAJEHBQNSMIRP-UHFFFAOYSA-N 451.035 5.993 0 50 JKAA COc1cc(Br)cc2cc(C(=O)NC(c3ccccc3)c3ccccc3)c(=O)oc12 2845979 NIRYQBWUYVBIRF-UHFFFAOYSA-N 464.315 5.084 0 50 JKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccccc1-c1ccccc1 2865690 DGQBSWVDXVBVAO-UHFFFAOYSA-N 499.686 7.381 0 50 JKAA CCSc1nnc(NC(=O)c2cc(-c3cccc(Br)c3)nc3c(C)cccc23)s1 2867680 WNXNVQYPJKZKPL-UHFFFAOYSA-N 485.432 6.189 0 50 JKAA O=P(Nc1ccc(Cl)c(Cl)c1)(Nc1ccc(Cl)c(Cl)c1)Oc1ccc(Cl)cc1 2940497 ZGVPEDIOAKMLAE-UHFFFAOYSA-N 496.545 8.665 0 50 JKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@@H](C)C3)cc1 2974875 IVXUPQRCFQTNOB-OAHLLOKOSA-N 452.551 5.915 0 50 JKAA COC(=O)c1ccc(-c2c(C(F)(F)F)oc3cc(OCc4ccccc4)ccc3c2=O)cc1 2996765 XJHLYEREIMPGNK-UHFFFAOYSA-N 454.400 5.844 0 50 JKAA O=C(COc1ccc(Cl)cc1Cl)N1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 9085966 WSJMJKAMMFDDTK-UHFFFAOYSA-N 497.378 5.060 0 50 JKAA O=C(NCc1ccccc1F)c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1 12331466 PGVCDSLNVCJVIB-UHFFFAOYSA-N 476.523 5.125 0 50 JKAA CC(C)(C)[C@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1[C@@H](c1ccccc1)N1CCOCC1 12381211 POXRSYZUPTXBOI-DBAOIIQJSA-N 486.447 5.702 0 50 JKAA Cc1[nH]c2ccc(C(=O)N(Cc3ccc(OC[C@@H]4CCCO4)cc3)Cc3cccnc3)cc2c1C 14975356 XDLZPYXBISEOPB-SANMLTNESA-N 469.585 5.580 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 15227338 FWLBTDSKOLXXGY-ZJSXRUAMSA-N 463.331 5.210 0 50 JKAA Cc1ccc(CSCC(=O)Nn2c(=S)[nH]c3sc(Cc4ccccc4)cc3c2=O)cc1 20367410 FNZZDWIWPFATFY-UHFFFAOYSA-N 467.641 5.023 0 50 JKAA O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)C[C@@H](NCc1cccc(C(F)(F)F)c1)CC3 20598643 ZNUCXASWZGDLFQ-IBGZPJMESA-N 487.522 5.311 0 50 JKAA COc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 25582781 VVJPVDTVHUMCMV-UWJYYQICSA-N 475.795 6.415 0 50 JKAA OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cccc(-c4ccco4)c2)CCO3)CC1 55154514 CNJLJFQPAYDKLL-UHFFFAOYSA-N 495.623 5.220 0 50 JKAA CCC(CC)C(=O)N1CCC[C@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 55252286 JCVVNBXAUBPWIP-DEOSSOPVSA-N 481.656 5.202 0 50 JKAA CCCC[Sn](CCCC)(CCCC)OC(=O)C(Cl)(Cl)Cl 169808197 PNNIWFKUEAZSPW-UHFFFAOYSA-M 452.438 6.246 0 50 JKAA CSc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 216292758 QNLPEBIMOMVAJU-WUEYEGCSSA-N 492.038 5.360 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 239308978 HCPJAXQSNCEVHB-IDPBPBMLSA-N 481.614 5.659 0 50 JKAA CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4OC(=O)[C@]3(CCC4(C)C)CC[C@]21C 253388628 NJVHLJAPSJFFSB-ZLYDVUFDSA-N 454.695 6.972 0 50 JKAA biogenic CC(C)CCC[C@@H](C)[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 257348193 CBBTWAWCVXJVTL-FKKBDONISA-N 468.744 7.296 0 50 JKAA O=C(c1cc(-c2ccc3c(c2)CCCC3)on1)N(Cc1cccc2ccccc12)c1ccccn1 1857799074 MXGXZHYDFSNVLP-UHFFFAOYSA-N 459.549 6.616 0 50 JKAA Cc1cc(-c2cc(C(=O)NCc3ccccc3Cn3ccnc3)c3c(C)noc3n2)c(C)s1 1875255752 TZPDEBFCBNFODE-UHFFFAOYSA-N 457.559 5.051 0 50 JKAA CCn1c(COc2ccc(Cl)cc2)nnc1N1CCC(c2nc(-c3ccccc3)c(C)o2)CC1 1875333576 CBUDAIMHGPSDML-UHFFFAOYSA-N 477.996 5.878 0 50 JKAA COc1cc(F)c(F)cc1-n1nc(COC(C)(C)C)nc1-c1ccc(Br)cc1F 1875347711 DCDDBTKVQCRKTD-UHFFFAOYSA-N 470.289 5.438 0 50 JKAA Cc1nc(-c2cccc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)c2)oc1C 2325870549 CUQZCMGKBUPCTM-UHFFFAOYSA-N 498.742 5.022 0 50 JKAA Cc1cccc(-n2cnc3cc(C(=O)N4CCC[C@H](CC(=O)NCc5ccc(F)cc5)C4)ccc32)c1 2325872882 QHWJZUBWABTMNG-JOCHJYFZSA-N 484.575 5.032 0 50 JKAA CCN(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1057542 OVUHGQCKMSTBLW-UHFFFAOYSA-N 461.008 5.141 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccccc1Cl 1149539 JQOYDOLZKYQTBD-UHFFFAOYSA-N 455.750 5.700 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1176447 LIFGTJHXGJIKBD-UHFFFAOYSA-N 463.386 5.131 0 50 JKAA CCOc1cc(C(=O)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc(OCC)c1OCC 1212171 KXOSNWLMJSGIAT-UHFFFAOYSA-N 460.530 6.252 0 50 JKAA CCOc1ccc(C(=O)Nc2scc(-c3cccc(Br)c3)c2C(=O)OC)cc1 2102004 VNPKOTPVAYZYDO-UHFFFAOYSA-N 460.349 5.615 0 50 JKAA CCCCOc1ccccc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 2104484 KIKDWUZUCPFLSC-HSZRJFAPSA-N 450.564 5.274 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1Cl 2144560 COECYBXORCFIGD-UHFFFAOYSA-N 468.003 6.061 0 50 JKAA COc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)ccc1OC(=O)c1ccccc1Cl 2976710 VZMFZILGGCFNBM-UNOMPAQXSA-N 451.837 5.051 0 50 JKAA Cc1cc(C)c(NC(=O)COc2ccccc2C(=O)Nc2ccc3c(c2)oc2ccccc23)c(C)c1 3001212 FQXWMYILVDZEQV-UHFFFAOYSA-N 478.548 6.781 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)cc1C 6858960 CNUZYHGWMRMCIZ-WSDLNYQXSA-N 490.537 5.245 0 50 JKAA CCc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(N4CCCC4)c(F)cc3c2=O)cc1 8596725 MZZJONZJZFAPOP-UHFFFAOYSA-N 490.600 5.184 0 50 JKAA CCN(Cc1ccccc1)C(=O)CCc1c(C)nc2c(c(C)nn2-c2ccc(C)c(C)c2)c1C 8598640 ZSUHNEFHLNAYLM-UHFFFAOYSA-N 454.618 5.944 0 50 JKAA COc1ccccc1OCCCn1c([C@H]2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21 8606475 CUSWQRYXOQCZCS-IBGZPJMESA-N 475.976 5.688 0 50 JKAA COCCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@@H]1c1cccc(Oc2ccccc2)c1 8845339 LKFUEUGKBULPML-NDEPHWFRSA-N 483.568 5.773 0 50 JKAA CCn1nc(C)c(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccco3)C3CC3)CC2)c1C 11782867 NESOUMTYNUXVCX-HHHXNRCGSA-N 474.649 5.241 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cccc3cccnc13)CC2 11787570 YDNLRVDMSVKKND-SXOMAYOGSA-N 483.637 5.330 0 50 JKAA CN1CCC[C@H](COc2cccc(CN(C(=O)c3ccc(-c4ccccc4)cc3)C3CC3)c2)C1 12184490 SDBLEKSXUJZUKR-DEOSSOPVSA-N 454.614 5.879 0 50 JKAA Cc1ccc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@@H]3CCOC3)C2)o1 12200871 DNSSOURIPBCXHS-JOCHJYFZSA-N 461.583 6.032 0 50 JKAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(C[C@H]4CC=CCC4)CC3)ccc2o1 12245068 DXECVQJYTBWEFV-FQEVSTJZSA-N 460.574 5.333 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2cnc3ccccc3c2)C1 12386248 XMBKYTIJVIJGOC-QGZVFWFLSA-N 451.954 5.168 0 50 JKAA O=C1C[C@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 15307377 XIQDXIYSYGZSOQ-SFHVURJKSA-N 460.386 5.115 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)cc1OC 25579102 XXXAJDAMOLXSEZ-SQJMNOBHSA-N 479.374 6.017 0 50 JKAA C[C@H](c1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 239309032 HDRRYXIUQYFKBV-PSHYWGBRSA-N 458.355 5.146 0 50 JKAA CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@H]3[C@H]([C@]4(C)CO4)CC[C@]3(CO)CC[C@]21C 253527858 KXGFUIREGRQGHZ-PMRKAMGWSA-N 458.727 6.210 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1(C)C 253597609 PTDBQIJPNPGLEF-YDBUNPQPSA-N 456.755 8.596 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)C[C@@H](O)[C@H]32)C1 257349276 MYTBRYDTPUQNOA-JCDTWHDZSA-N 458.727 7.032 0 50 JKAA O=C1C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 409415477 LIPGKOISMHKTGE-LJQANCHMSA-N 488.879 5.676 0 50 JKAA biogenic CCN1C=C/C(=C/C=C(Cl)/C=C/c2cc[n+](CC)c3ccc(Cl)cc23)c2cc(Cl)ccc21 685944746 UTAVQZRLAGIRGS-UHFFFAOYSA-N 482.862 8.027 0 50 JKAA O=C(N[C@H](c1cccc(C(F)(F)F)c1)C(F)(F)F)c1cnc(OCc2ccccc2)cn1 1875330194 RSLSBZUARWDZNC-GOSISDBHSA-N 455.358 5.108 0 50 JKAA Cc1ccc2c(C(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)c(C)n(C)c2c1 2084329483 PIRJOPXRZGZMJE-UHFFFAOYSA-N 453.494 5.536 0 50 JKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C 657195 DNGVJMKOSLMXIK-UHFFFAOYSA-N 494.732 5.671 0 50 JKAA Cc1ccc(Cn2nc(C)c(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3ccco3)N4)c2C)cc1 919768 PMQUQRPBVWYCCI-GHTZIAJQSA-N 498.509 5.559 0 50 JKAA CCCC12CN(C(=O)c3ccc(C)cc3)CC(CCC)(CN(C(=O)c3ccc(C)cc3)C1)C2=O 1156977 DEJXQAPCUBVGRF-UHFFFAOYSA-N 460.618 5.057 0 50 JKAA biogenic COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC 1422146 HWSIIXLYOVBFBM-BJKOFHAPSA-N 472.368 5.584 0 50 JKAA COc1ccc2c(c1)c(CC(=O)Nc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 1426164 JBJAUFUDLPEPQD-UHFFFAOYSA-N 450.897 5.621 0 50 JKAA CC[C@@]1(C)Cc2c(sc3nc(SCCc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 1818025 GZTOQIFYWHQPHN-SANMLTNESA-N 462.640 6.023 0 50 JKAA CCc1ccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)cc1 1825071 NYZKEPSXWQDKDK-QFIPXVFZSA-N 473.985 5.937 0 50 JKAA COc1cccc2c1N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2 2092171 BZRYHAFMCUHYON-UHFFFAOYSA-N 482.608 5.093 0 50 JKAA Cc1ccc(OC(=O)Nc2ccc(Cc3ccc(NC(=O)Oc4ccc(C)cc4)cc3)cc2)cc1 2271664 NNCQRLMMPKADKQ-UHFFFAOYSA-N 466.537 7.116 0 50 JKAA CCOc1cc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc(OCC)c1OCC 2811385 CKYHFUOMYKVEFV-UHFFFAOYSA-N 497.016 7.065 0 50 JKAA COc1ccc(OC)c(NC(=O)COc2ccc3c(=O)c(-c4ccc(C(C)C)cc4)c(C)oc3c2)c1 2825737 ORIPZGCRUAFNES-UHFFFAOYSA-N 487.552 5.927 0 50 JKAA O=P(OCC(F)(F)F)(OCC(F)(F)F)O[C@@H](c1ccccc1)C(Cl)(Cl)Cl 2900644 CTFRCZWTUYYXSF-VIFPVBQESA-N 469.529 6.380 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(F)cc3)o1)Nc1ccc(Br)cc1-2 2977381 RLCPTBUXJAVJOZ-LJQANCHMSA-N 485.338 5.925 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 2994701 GOOJAALJMZVUFY-UHFFFAOYSA-N 467.978 5.508 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl 3003515 ZCKKEKHBBRLTFE-UHFFFAOYSA-N 490.799 6.077 0 50 JKAA O=C(N/C(C(=O)N1CCCCC1)=C(\Sc1nc2ccccc2s1)c1ccccc1)c1ccccc1 8398253 NKMGDKLSQOBPEO-IZHYLOQSSA-N 499.661 6.200 0 50 JKAA O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1 9108611 NAYLKRPCDGDOSB-JLHYYAGUSA-N 469.591 5.736 0 50 JKAA C[C@@H](NC(=O)C1(c2ccccc2)CCCCC1)c1nnc(SCCOc2ccc(F)cc2)n1C 11784101 KHJROGLXLUVRRY-LJQANCHMSA-N 482.625 5.205 0 50 JKAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)Cc2csc(-c4ccccc4)n2)C3)c1 12451971 RKNXOQBEVCVRHJ-UHFFFAOYSA-N 486.593 5.458 0 50 JKAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)c2ccccc2C(F)(F)F)CC3)cc1Cl 12457088 TUPAIAIQUPZXHW-KRWDZBQOSA-N 466.887 5.248 0 50 JKAA CCCN1CCC(N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@@H]3CCOC3)C2)CC1 14883204 AAEVVLZBVAYWPO-HSZRJFAPSA-N 464.650 5.146 0 50 JKAA Cc1cc(C(=O)N2CCOc3c(cc(-c4cccs4)cc3O[C@H]3CCc4ccccc43)C2)n(C)n1 15006955 PCBRQBBCKYLIMC-DEOSSOPVSA-N 485.609 5.558 0 50 JKAA COc1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccccc3)[nH]2)c(OC)c1OC 16115815 VCQGCYGKPVBFGZ-UHFFFAOYSA-N 465.347 6.199 0 50 JKAA Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccccc5C)c4)c3N2)cc1 18195276 HJQWEGPDNVONRH-PKTZIBPZSA-N 476.531 5.360 0 50 JKAA O=C1c2cccc(N3CCN(Cc4cccc5ccccc45)CC3)c2C(=O)N1Cc1ccsc1 19721109 UDVCFKRWFWDONC-UHFFFAOYSA-N 467.594 5.020 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCc1ccc2ncccc2c1 19739716 LBIMQOFFIVODLW-HHHXNRCGSA-N 455.533 5.016 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2cc3c(c4ccccc24)O[C@]2(N4CCOCC4)CCCC[C@@H]32)cc1 19774833 HFRLHXRUNICERG-RPLLCQBOSA-N 478.614 5.028 0 50 JKAA O=c1c2c3c(sc2nc(SCc2ccc(Br)cc2)n1Cc1ccncc1)CCCC3 20457956 UGHKJMHJWVEDTC-UHFFFAOYSA-N 498.471 5.835 0 50 JKAA CC(C)(C)C1=CC(=C2C=CC(c3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)=N2)C=C(C(C)(C)C)S1 25557772 MDINFNYOMDXHEH-UHFFFAOYSA-N 480.807 9.844 0 50 JKAA COc1ccc(OC)c(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1 55310415 XWHBLXNUUHBREA-UHFFFAOYSA-N 496.036 5.257 0 50 JKAA O=C(c1cccs1)C(Nc1ccc(Br)cc1)Nc1ccc(Br)cc1 71776213 NAMFNVCZKSLKNX-UHFFFAOYSA-N 466.198 6.006 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 97973033 CZCROZIJKBXZDP-RJTQZQFYSA-N 456.667 6.285 0 50 JKAA Cc1cc(=O)c(C2=Nc3ccccc3S[C@@H](c3cccc(I)c3)C2)c(O)o1 199639544 DPQZIBVFSCXRHO-LJQANCHMSA-N 489.334 5.616 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4ccc(OC(C)C)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 239310317 IIWIQSZPXHXEAZ-VPUSJEBWSA-N 462.977 6.768 0 50 JKAA CCCC[C@H](CC)C[Si](C[C@H](CC)CCCC)(C[C@H](CC)CCCC)C[C@H](CC)CCCC 248258880 LUWIGHUDKAFTPP-ANLCFORVSA-N 480.982 12.301 0 50 JKAA COc1ccc([C@H]2[C@@H](c3nc(-c4cccc(F)c4)no3)CCC(=O)N2c2ccc(OC)cc2)cc1 904536693 DZSZBWUXSCLTCK-ZCYQVOJMSA-N 473.504 5.545 0 50 JKAA O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 1775975332 ACBNUKXLSLNQOB-PMACEKPBSA-N 450.321 6.713 0 50 JKAA COc1ccc(-c2oc3c(Cl)cc4c(-c5ccccc5)cc(=O)oc4c3c2CC(=O)O)cc1 1848442664 DVNBHVOBQVQUIX-UHFFFAOYSA-N 460.869 6.162 0 50 JKAA CC(=O)N[C@@H](CC(=O)N(C)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1875346871 NYSHPLSQZHIADI-QHCPKHFHSA-N 489.830 6.462 0 50 JKAA O=C(N=c1cc(-c2ccc(Br)s2)[nH][nH]1)Nc1ccc(Oc2ccc(F)cc2)nc1 1875352938 GQEVRGRBEGYQMO-UHFFFAOYSA-N 474.315 5.293 0 50 JKAA Cc1nc(COc2ccc(CNc3cccc(-c4ccc(Br)cc4)c3)cc2)no1 2325759436 UQOCYMTUNMCHQQ-UHFFFAOYSA-N 450.336 5.999 0 50 JKAA COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 865946 VUYAJWIXWJGNRM-HIFRSBDPSA-N 470.904 5.197 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4F)cc3)C2=O)cc1 1008161 JQHJZNZPEDLDCZ-UCQKPKSFSA-N 476.529 5.388 0 50 JKAA CCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(C)c(F)c3)oc3ccccc23)n1 1069121 RFJPBONVWCGQRX-UHFFFAOYSA-N 469.925 5.919 0 50 JKAA COc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)ccc4OC)cc3n2)cc1Cl 1088486 KXRXMCHJQYFLNJ-UHFFFAOYSA-N 487.741 5.106 0 50 JKAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F 1121794 VEKRORQRLWKTGL-UHFFFAOYSA-N 471.312 5.106 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1sc2ccccc2c1Cl 1130946 CIKXIIPXBCDDAY-UHFFFAOYSA-N 483.014 5.949 0 50 JKAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2ccccc2)c(C)c1 1141666 DDXHZTUFHNWWGM-UHFFFAOYSA-N 450.604 5.058 0 50 JKAA O=C(CN1C(=O)S/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O)Nc1ccccc1F 1161443 REJRXDAEQGKBMT-GRSHGNNSSA-N 491.327 6.068 0 50 JKAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 1220746 ZJZUCHHCEHOVIO-UHFFFAOYSA-N 450.947 5.327 0 50 JKAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2Cl)oc1N1CCCCC1 1877739 POCINSARUAIEQG-UHFFFAOYSA-N 471.793 6.125 0 50 JKAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)c(Br)cc1OCc1ccccc1Cl 2086157 AWTJJRUORLXIEV-JAIQZWGSSA-N 498.760 6.035 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(O)c(OCC)c1)Nc1ccccc1-2 2747182 LQAWPZUVVKNOLF-FQEVSTJZSA-N 458.971 5.692 0 50 JKAA COc1ccc(/C=C/C2=NN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(OC)cc3)C2)cc1 4011991 YIKXYQVOABGNDM-QMXPJOHTSA-N 453.369 7.031 0 50 JKAA CCOC(=O)c1[nH]c2c(c1Cc1c(F)cccc1Cl)C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 9559802 MPZWLGAYROKXQX-OAHLLOKOSA-N 485.939 5.505 0 50 JKAA CN(Cc1cccc(OC[C@@H]2CCCN(C(=O)c3ccco3)C2)c1)Cc1ccc2ncccc2c1 12148837 DCZVPKWXHJHGLA-XMMPIXPASA-N 469.585 5.391 0 50 JKAA Cc1nc([C@@H](C)NCc2cc3cc4c(cc3nc2OCc2cccc(F)c2)OCO4)cs1 12149367 RXWHEXQJHDITCV-CQSZACIVSA-N 451.523 5.297 0 50 JKAA Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 12219120 PGQZGDFXHUXWFR-PKOBYXMFSA-N 465.541 5.095 0 50 JKAA COc1ccc([C@@H](NC(=O)Cc2ccccc2)c2c(OC(C)=O)ccc3ccccc23)cc1OC 12380033 LZUCNOVYWKCQCQ-GDLZYMKVSA-N 469.537 5.231 0 50 JKAA O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCc2ccc3c(c2)OCO3)cc1)C[C@H]1CCCO1 14973362 UVYDLGHWTWJDFS-RUZDIDTESA-N 496.563 5.364 0 50 JKAA O=C(c1ccoc1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 14982806 KKJMPHYFSBBDLJ-HXUWFJFHSA-N 461.539 5.364 0 50 JKAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)cc1OC 14996225 ONVKZXIGUXCGFD-LJQANCHMSA-N 495.595 5.228 0 50 JKAA CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(O)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2 22002069 GGQHNQQPLWRNHD-UHFFFAOYSA-N 486.633 8.339 0 50 JKAA in-vitro CCN(CC)CC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2cccc(OC)c2OC)c2ccccc21 31982192 QAHNYLOWHSOTJP-SSEXGKCCSA-N 487.644 5.115 0 50 JKAA CN1C(=O)[C@H](NC(=O)Nc2ccccc2Oc2ccccc2)N=C(c2ccccc2)c2ccccc21 169621111 IFNMBYHEJBDFNX-MHZLTWQESA-N 476.536 5.441 0 50 JKAA COc1ccc([C@@H]2[C@@H]3C(=O)c4ccccc4[C@]3(O)[C@@](O)(c3ccccc3)[C@H]2c2ccccc2)cc1 248246514 MHKQZXSVQZIDFQ-XRXSYTHDSA-N 462.545 5.164 0 50 JKAA CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]23C)O1 253624624 PVLHOJXLNBFHDX-CQKVFPCPSA-N 460.743 6.741 0 50 JKAA endogenous,in-man CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 257349388 NUBUNVJQINIQOX-FHHDBLBNSA-N 452.723 8.292 0 50 JKAA COc1ccccc1N1C(=O)CS[C@H]1c1cccc(C(=O)NCCCCc2ccccc2)c1 1775953396 BOSNKHFAOWELSW-MHZLTWQESA-N 460.599 5.227 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3[nH]c(-c4cccc(C(F)(F)F)c4)nc3C)cn2)cc1 2325876179 MFGKLPYMIMCVRI-UHFFFAOYSA-N 452.436 6.152 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ccc(Cl)cc2)CC1 657477 SRQLQITYOJVYCC-UHFFFAOYSA-N 450.753 5.573 0 50 JKAA O=C(NCc1cccs1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 659110 GDURRSFHJLQNFK-CVEARBPZSA-N 485.329 5.297 0 50 JKAA Cc1ccc(Cn2nc(C)c(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3ccco3)N4)c2C)cc1 919775 PMQUQRPBVWYCCI-NQIIRXRSSA-N 498.509 5.559 0 50 JKAA Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)N1CCN(C(=O)c2ccco2)CC1 999915 QKOSBYYVCISZHD-UHFFFAOYSA-N 494.378 5.708 0 50 JKAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c(OC)c1 1111535 AUVYYFCOVYYHSC-UHFFFAOYSA-N 488.565 5.424 0 50 JKAA COc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)cc1 1139096 GFDSEJZUIWZEGG-UHFFFAOYSA-N 477.611 5.274 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1Br 1140449 PQXMOIWMVJVWFU-UHFFFAOYSA-N 453.336 5.661 0 50 JKAA Cc1ccc(CN(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)S(C)(=O)=O)cc1 1142720 BZUUNIDRPJRTBK-UHFFFAOYSA-N 476.642 5.056 0 50 JKAA O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccc(Br)c1 1150851 CNSZZFZUZUKFEF-MHZLTWQESA-N 486.365 5.610 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1Cn1nnc2ccccc21 1190636 PTJLXLAFESCYAX-MUUNZHRXSA-N 475.552 5.255 0 50 JKAA aggregator COc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1 1489479 KWDBQJRWPWTGPF-UHFFFAOYSA-N 459.377 5.294 0 50 JKAA in-vitro O=C(N[C@H](Nc1cccc2cccnc12)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2069002 KBFHETMVTILVRB-KRWDZBQOSA-N 473.585 5.536 0 50 JKAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3N2)cc1 2301531 JKJNFOHBTCPXLK-MSOLQXFVSA-N 484.400 6.003 0 50 JKAA CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1ccc(OC(F)F)cc1 2739461 IZGFRJUSZWXWOJ-UHFFFAOYSA-N 451.878 6.099 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(Cl)c(Cl)c1 2851363 VTZAEHAPBSSIIW-UHFFFAOYSA-N 481.426 5.549 0 50 JKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=S)Nc1cccc(Cl)c1Cl 2857760 QOLXXCPKJLFITP-UHFFFAOYSA-N 474.244 6.971 0 50 JKAA COc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)c(OC)c1 2916728 ZPPZCXVWNFOWNB-UHFFFAOYSA-N 482.871 5.400 0 50 JKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(I)cc1Cl 2996517 YZHRHCUTEBTHQG-UHFFFAOYSA-N 490.939 5.922 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)sc2c1CCCCC2 6394746 NZLSZSWTEZNGKH-UHFFFAOYSA-N 457.555 5.666 0 50 JKAA N=C1S/C(=C/c2ccc(-c3cc(Cl)c(Cl)cc3Cl)o2)C(=O)N1c1nccs1 8867185 LTJIZJGLKOAUDT-ABPBCTAESA-N 456.763 6.419 0 50 JKAA CN1CCC(N2CCOc3c(cc(-c4csc5ccccc45)cc3OCCc3ccccn3)C2)CC1 11978609 VZXVBLHCCTXVFH-UHFFFAOYSA-N 499.680 5.873 0 50 JKAA CN1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(C(=O)c2ccoc2)C3)C1 12040029 NOIGTJWBOACGCU-IBGZPJMESA-N 480.992 5.355 0 50 JKAA COC(=O)c1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)cc1 12040510 PKTWVVAGQWMQJI-GDLZYMKVSA-N 496.651 5.414 0 50 JKAA COc1cccc(-n2c(SCc3cccc(F)c3)nnc2C2CCN(Cc3cccs3)CC2)c1 12242656 HDABBLCGEDKVEL-UHFFFAOYSA-N 494.661 6.148 0 50 JKAA Cc1cccn2cc(-c3cccc(NC(=O)c4ccc(N5C(=O)[C@@H]6CCCC[C@H]6C5=O)cc4)c3)nc12 12463161 QGFNDUKHEGSZTP-DNQXCXABSA-N 478.552 5.242 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cccc(Cl)c3)cnc2n1CC(C)C 14539306 ZVAOBJCJIHQSRZ-UHFFFAOYSA-N 480.952 5.590 0 50 JKAA O=C(NCCc1cccc(F)c1)c1cc2cc(C3(O)CCN(Cc4cccs4)CC3)ccc2o1 14988936 BIBOLBWSASQEPV-UHFFFAOYSA-N 478.589 5.090 0 50 JKAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)cc1 14990213 AZRVBURNHTWWMI-RUZDIDTESA-N 467.009 5.537 0 50 JKAA O=C(OCc1ccc(C(=O)Oc2ccccc2)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 16293789 CSNKOWNLIPUXOS-UHFFFAOYSA-N 476.488 5.980 0 50 JKAA CCN1CCN(c2ccc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)cc2Cl)CC1 16319810 FEVOXANLAHBRAR-UHFFFAOYSA-N 487.987 5.508 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 19879002 NVQLJEUGHMPKPV-UHFFFAOYSA-N 454.382 6.140 0 50 JKAA CCc1c(C)sc2[nH]c(=S)n(NC(=O)COc3c(Cl)cc(Cl)cc3Cl)c(=O)c12 20191572 UKEKMZFQLNDVMA-UHFFFAOYSA-N 478.810 5.101 0 50 JKAA COC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)c1cc(-c2ccc(OC)cc2)on1 20551442 VJNDQLCCTWQJAN-OAHLLOKOSA-N 462.527 5.602 0 50 JKAA CCN(CC)C(=O)[C@@H]1C[C@@H](NCc2cccc3ccccc23)CN1Cc1cccc(Cl)c1 32578280 DUDDXOJLXDHFPD-RSXGOPAZSA-N 450.026 5.094 0 50 JKAA COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@@H](c3ccccc3)C(=O)[C@H]2c2ccccc2)cc1 35945772 VSSKKPICNJFIMN-LPOKLPNDSA-N 463.577 6.226 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 70450908 OXVUXGFZHDKYLS-OUPOMSJESA-N 488.709 5.175 0 50 JKAA biogenic,in-vitro CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1 222222932 SJXNPGGVGZXKKI-NYYWCZLTSA-N 470.468 7.415 0 50 JKAA Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(Cl)cc2)[C@H]2[C@H]4CC[C@@H](C4)[C@@H]2S3)cc1 245241441 DPTHAGGFFIWJGR-FIOBRGGZSA-N 497.085 6.163 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc(F)c2)cc1OC 245327842 RVHSQNKYYYHXND-RDPSFJRHSA-N 483.337 5.848 0 50 JKAA CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 257358449 UOLJGJFAVGOXAH-BHUUCDIZSA-N 458.771 8.676 0 50 JKAA CN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)CCCc2cccs2)CC1 299796631 PBJLTXAPVACGFK-HHHXNRCGSA-N 461.675 5.448 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc3cc(C)c(Cl)cc3c2C)cc1 2050024738 DYAFGWJITYSQPJ-UHFFFAOYSA-N 485.971 6.494 0 50 JKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnnc2ccccc12 2325825593 WIVWZNOIYHZOFC-QHCPKHFHSA-N 450.325 5.391 0 50 JKAA COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc(N(C)C)c(OC)c3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873867 WZWQHGJKZGLPRL-UFHPHHKVSA-N 487.600 5.201 0 50 JKAA COc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c2)cc1OC 655931 HFWCMUVLOHUXGL-WFYKWJGLSA-N 488.540 5.025 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1cc2ccccc2o1 678339 XWHXXIVQAFNBFD-UHFFFAOYSA-N 472.591 6.047 0 50 JKAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N1 823192 GSGOCEYIWJVYBH-INIZCTEOSA-N 455.139 5.023 0 50 JKAA O=C(Nc1cccc(NC(=O)c2cc(Br)ccc2Cl)c1)c1ccccc1Cl 989624 HYIQGVXVBZUMSW-UHFFFAOYSA-N 464.146 6.261 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 1130533 DNDZHCLOGBWVQU-INIZCTEOSA-N 486.041 5.297 0 50 JKAA CC[C@H](C)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 2770579 QXGYCIUOLZBUFT-HNNXBMFYSA-N 450.489 6.108 0 50 JKAA O=C(Nc1ccc2c(c1)OCCO2)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2791065 ZQYRLOFFGFTNSZ-UHFFFAOYSA-N 480.855 5.154 0 50 JKAA COc1ccc(-c2nc3c4c(C)c(C)sc4ncn3n2)cc1COc1ccccc1Cl 2808510 ZCJLNLOFUHDWMT-UHFFFAOYSA-N 450.951 5.864 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)c(OC)c1 2823965 YRAPZSBQKQEJFS-HSZRJFAPSA-N 492.988 6.005 0 50 JKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)c2ccccc12 2921428 TVJZCUNDFIQNCU-UHFFFAOYSA-N 491.772 7.625 0 50 JKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccccc1I 2927919 HLPGTTOEYRJGRF-UHFFFAOYSA-N 492.675 6.144 0 50 JKAA O=C(Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCC2)c1ccccc1Br 2940429 DUVBLIPPYRVYGQ-UHFFFAOYSA-N 491.410 6.657 0 50 JKAA Cc1ccc(Sc2ccc(N3CCC[C@@H](C(=O)Nc4ccc(Br)cc4)C3)nn2)cc1 8592551 HDZYUVRYFMAWPX-QGZVFWFLSA-N 483.435 5.554 0 50 JKAA aggregator O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1nnc(-c2ccccc2)s1 8666550 KNUWNRCGTLFSBW-UHFFFAOYSA-N 470.579 6.258 0 50 JKAA O=C(COc1ccccc1F)Nc1nc(-c2cccs2)c(NC(=O)c2ccccc2)s1 8856499 ARIBUIYEWLQJHW-UHFFFAOYSA-N 453.520 5.281 0 50 JKAA Clc1ccccc1CN1CCC(c2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)CC1 11816134 YKMDLLXSNHAFOG-QHCPKHFHSA-N 483.081 5.631 0 50 JKAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(Cc2cc3ccccc3[nH]2)CC1 12155096 BCFGAWJLSOWOPX-LJAQVGFWSA-N 455.650 5.165 0 50 JKAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(C(=O)CCc2nc3ccccc3s2)C1 12247806 MIKYMKIMBMUJSI-FQEVSTJZSA-N 489.670 5.421 0 50 JKAA CC(C)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccccn2)cc1 12382960 SYWKHSRZARHLEO-QFIPXVFZSA-N 475.342 5.824 0 50 JKAA COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 16448848 XFCGNQUGGXYOFF-UHFFFAOYSA-N 493.368 5.142 0 50 JKAA Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19907461 HJLNMDZFBFBUFS-UHFFFAOYSA-N 471.988 5.851 0 50 JKAA FC(F)(F)Oc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 25579357 PNXSJGAKSGNJAD-IRLDBZIGSA-N 489.291 6.590 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3C[C@@H](c3ccccc3)[C@@H]2C(=O)c2ccccc2)C1 254618255 JWFNKWCLKCAFGV-ANKATEFRSA-N 496.691 7.774 0 50 JKAA COc1ccc(-c2nc(C)c(C(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)s2)cc1 1775971976 QDYKNPJZTUXABO-HSZRJFAPSA-N 497.620 5.297 0 50 JKAA COc1cccc(C(=O)NCc2ccc(CNC(=O)c3ccc(-c4ccccc4)cc3)cc2F)c1OC 1875304080 ZCNHPAJINMAXLZ-UHFFFAOYSA-N 498.554 5.370 0 50 JKAA Cc1ccc(NC(=O)COc2ccc(Br)cc2Br)c(Br)c1 952704 UFZUAIJGRHGLTL-UHFFFAOYSA-N 477.978 5.300 0 50 JKAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc2cccnc12 1095398 UUWKUVLWCZARSG-UHFFFAOYSA-N 486.380 5.376 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccccc2Br)cccc1-c1nc2ncccc2o1 1408538 LTKUQGMCFBEVSR-UHFFFAOYSA-N 467.348 5.088 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)cc1 2079233 HYXQMLQUTGASDF-GOSISDBHSA-N 488.381 6.709 0 50 JKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1I 2322741 CBJMIORGLZLJOP-HRAATJIYSA-N 468.338 5.883 0 50 JKAA O=C(O)C[C@@H](Cc1cccc2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21 2385839 QKDVUQGMQTZWKV-OAQYLSRUSA-N 451.522 5.764 0 50 JKAA in-vitro COc1cccc(NC(=O)Nc2nnc(-c3ccccc3SCCOc3ccccc3)s2)c1 2824306 MDGLKGBLHBMBBU-UHFFFAOYSA-N 478.599 6.029 0 50 JKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc(OC)c(Cl)cc1OC 2852593 LXEIXCWZVRUYRN-UHFFFAOYSA-N 491.034 5.995 0 50 JKAA CCOc1cc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc(OCC)c1OCC 2965601 OPYWNQUULGAQIG-UHFFFAOYSA-N 494.975 6.905 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc1 2982099 CUTUVOJXKQAACI-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA COc1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)c2nc3ccccc3[nH]2)cc1OC 3877382 LLSDTFVOZVMMSF-DEDYPNTBSA-N 478.346 5.271 0 50 JKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1c2ccc(F)cc2CC[C@@H]1C 5948071 PHLLXKWEKBKLDK-INIZCTEOSA-N 468.619 6.193 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 6924980 ORILXMPDFZHSJR-JTHBVZDNSA-N 469.766 6.353 0 50 JKAA COc1ccccc1N1CCN(C2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1 9013716 QPOSQLHTCCYUBM-UHFFFAOYSA-N 457.618 5.274 0 50 JKAA Clc1ccc2c(c1)C1=C([C@H](c3cccc(Br)c3)O2)[C@H](c2cccs2)N2NC=NC2=N1 9461767 MLOYHQQXEJGQJY-SFTDATJTSA-N 497.805 5.968 0 50 JKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cc(Br)ccc1Cl 9668107 IRSNJAUWWWFLMK-UHFFFAOYSA-N 487.250 5.873 0 50 JKAA CCCn1ncc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c1C 11714497 JCPFKBGUXVZIKW-UHFFFAOYSA-N 450.558 5.384 0 50 JKAA COCCCN(Cc1cc2ccc(OC)cc2nc1-c1ccccc1C)C(=O)c1ccc(C)s1 12243110 OBYHHDUWIJXSLN-UHFFFAOYSA-N 474.626 6.268 0 50 JKAA Cc1ccc(-c2cc(-c3ccccc3)nc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)n2)cc1 16134085 MVUZZVLWPDKDKG-WJOKGBTCSA-N 466.588 7.475 0 50 JKAA CC(C)(C)c1cc(C(=O)Cn2c(=N)n(Cc3ccccc3)c3ccccc32)cc(C(C)(C)C)c1O 19733328 WIIISYUXFGTPHY-UHFFFAOYSA-N 469.629 6.154 0 50 JKAA O=S(=O)(c1ccc(NC(=S)Nc2ccc(Br)cc2)cc1)N1CCc2ccccc21 20533710 IRKCNDFZIKIROD-UHFFFAOYSA-N 488.432 5.009 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCN(C4CCC(c5ccccc5)CC4)CC3)ccc21 22031816 FIZUIKHDYZKDMY-UHFFFAOYSA-N 451.658 6.658 0 50 JKAA CN(C)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)cc1 25560694 PNTNMFDRXVFTKX-DQEYMECFSA-N 455.949 5.210 0 50 JKAA CCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 25560790 SOXWAZPRJUQMAH-LBPRGKRZSA-N 451.634 5.283 0 50 JKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(Cl)cc3)n2)cc1 28064757 POMHSDJZGUJRSY-NRFANRHFSA-N 452.004 6.889 0 50 JKAA CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 28769052 PVLHOJXLNBFHDX-FUKRSKRZSA-N 460.743 6.741 0 50 JKAA biogenic C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 38143794 OXVUXGFZHDKYLS-FPFPQISYSA-N 488.709 5.175 0 50 JKAA biogenic,in-vitro C/C=C(\CC[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@]12C)C(C)C 43757714 UKVGAWCNOIELAQ-IMLCVYIISA-N 454.739 8.516 0 50 JKAA COc1cc(/C=C2\C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc(OC)c1OC 105670470 YZHJLLZOAWUZLP-MFOYZWKCSA-N 469.950 5.295 0 50 JKAA Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)c2)cc1C 239125158 KAEGWTLQBQGRIQ-RMUDUWAUSA-N 453.538 5.596 0 50 JKAA COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(F)cc6)coc5c43)c(=O)c2c1 253402204 GDJOSKAONNYFSP-SFHVURJKSA-N 484.435 5.155 0 50 JKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3cc4ccccc4n(C)c3=O)C2=C1O 888089303 UITUSXFIXOXOKB-AREMUKBSSA-N 494.595 5.389 0 50 JKAA C[C@@H](NC(=O)N=c1[nH]nc(COc2ccc(Cl)cc2)s1)c1ccc(C(F)(F)F)cc1F 1875329711 FIAHHAQJBMIWGV-SNVBAGLBSA-N 474.867 5.233 0 50 JKAA Cc1nn(C2CCOCC2)c(C)c1C(=O)N[C@H](c1ccc(Cl)cc1)c1ccccc1Cl 1875346894 OHFQNBSNXOQYOU-HSZRJFAPSA-N 458.389 5.678 0 50 JKAA CC1(C)CCCN(CCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CCC(=O)[C@]5(C)CC[C@@H]43)C2)C1 2080745761 ZRQKIWOCYULNCN-LWXARWASSA-N 455.683 5.942 0 50 JKAA Cc1ccc(S(=O)(=O)N(C)C[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 624066 KGTZKKRPJASCAM-GOSISDBHSA-N 477.413 5.091 0 50 JKAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)N1CCCCCC1 826541 OOUOIUFTFVDFRY-UHFFFAOYSA-N 467.289 5.194 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(Cl)cccc4Cl)cc3n2)cc1 848693 ZUEMPVOALKCQCA-UHFFFAOYSA-N 465.262 6.283 0 50 JKAA CCOc1cc(NC(=O)c2ccc(Br)cc2)c(OCC)cc1NC(=O)c1ccccc1 938647 QXZDOMCNACNNEK-UHFFFAOYSA-N 483.362 5.751 0 50 JKAA Cc1cccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2C)c1 1077031 ADELBFIADCCBME-UHFFFAOYSA-N 474.430 5.559 0 50 JKAA O=C(CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(Br)cc1 1156418 YWGKAKQEGQNWDE-UHFFFAOYSA-N 468.785 5.181 0 50 JKAA CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1 1160337 XXCVGAFSOAWEHH-IBGZPJMESA-N 458.587 5.511 0 50 JKAA CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 1215450 KQFBBGKLBVZGAK-UHFFFAOYSA-N 452.923 5.030 0 50 JKAA NC(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc23)cc1 1248409 LQUPGYZNRMALJO-UHFFFAOYSA-N 459.509 5.392 0 50 JKAA O=C(CCc1ccccc1)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1769168 YNPJAFXKKSIIRB-UHFFFAOYSA-N 465.299 5.886 0 50 JKAA CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)o1 1902283 CIBWEGLHDFNTED-UHFFFAOYSA-N 483.665 6.630 0 50 JKAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccccc1OC(C)=O 2060123 QVIYSBLGUGXSKY-UHFFFAOYSA-N 488.359 5.532 0 50 JKAA COc1ccccc1C(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)c1ccccc1OC 2322231 PMCATGFWQYVDHF-UHFFFAOYSA-N 457.526 5.765 0 50 JKAA O=C(CSc1nccc(-c2ccc(F)cc2)n1)Nc1ccn(Cc2c(F)cccc2Cl)n1 2794191 OSFGEUYWCAAHIH-UHFFFAOYSA-N 471.920 5.051 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc(Br)s1 2840629 YLTYTFOXSJEKTL-RUZDIDTESA-N 492.394 5.671 0 50 JKAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 2854706 FGGGWWISZCVGLZ-UHFFFAOYSA-N 486.593 5.651 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)sc(C)c1C 2881780 OLCNUKKFKQDFAO-UHFFFAOYSA-N 484.528 5.750 0 50 JKAA COc1cc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)c(Br)cc1OC(C)=O 8452801 ZCPABDKUHSGZAC-CSKARUKUSA-N 456.292 5.027 0 50 JKAA CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCCOc2ccc(OC)cc2)CC1=O 8606501 RBAZTIAUAYNQOK-NRFANRHFSA-N 485.584 5.433 0 50 JKAA S=C(NCCCCCCNC(=S)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1 8861252 NXOOQNSUPYGUDG-UHFFFAOYSA-N 455.480 5.827 0 50 JKAA CN1CCC[C@@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(C(=O)c2ccoc2)C3)C1 12040024 NOIGTJWBOACGCU-LJQANCHMSA-N 480.992 5.355 0 50 JKAA C[C@H](O)c1cccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)c1 12383745 GPIAKAISVYDFDB-ZBINZKHDSA-N 454.836 5.095 0 50 JKAA CN(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C 15722235 JHMSFOFHTAYQLS-QHCPKHFHSA-N 482.577 5.016 0 50 JKAA biogenic,in-vitro CCc1cccc(CC)c1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 16162365 JQTIWQOJZLGROJ-UHFFFAOYSA-N 456.995 5.542 0 50 JKAA CCOC(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 16286423 XUWXTNSFSYMELC-UHFFFAOYSA-N 474.626 5.208 0 50 JKAA CCOc1cc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)c(Br)cc1OCC(=O)OC 16448359 PUABNHXSZNGTEE-KRWDZBQOSA-N 484.346 5.027 0 50 JKAA c1ccc(OCCOc2cccc3cccnc23)c(OCCOc2cccc3cccnc23)c1 22590095 GDBGTEGRKXGCNI-UHFFFAOYSA-N 452.510 5.699 0 50 JKAA CC(C)(C)[S@](=O)N[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 43763998 WMIJNZVQFOPOBW-ZHANGXNJSA-N 473.483 5.209 0 50 JKAA CC[C@@H](C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1 55167129 APCOQCLKCAFINS-MRXNPFEDSA-N 459.225 8.195 0 50 JKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 55545155 DRWILPUULBUPIR-UHFFFAOYSA-N 453.945 5.062 0 50 JKAA CSc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1 253401279 FMOLJAPKVSTRIH-KRWDZBQOSA-N 464.926 5.982 0 50 JKAA biogenic O=C(Nc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)cc1)C1CCCCC1 952994304 YXJHDQIOBSEYKV-RPWUZVMVSA-N 464.562 5.827 0 50 JKAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3c(C)n(C)c4ccc(OC(C)C)cc34)nc2-c2ccccc2)o1 1848443216 ZHHYKEQEZNXXQH-UHFFFAOYSA-N 469.541 5.965 0 50 JKAA C[C@H](c1ccc(Cl)cc1)N(C)C(=O)CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12 1875346445 DQHFRJIHAJICFY-LJQANCHMSA-N 465.424 7.149 0 50 JKAA COc1ccc(N(CCc2ccccc2)C(=O)c2ncnc3c2c(Br)cn3C2CC2)cc1 1875347978 ZYTIAXRBOFQEIK-UHFFFAOYSA-N 491.389 5.427 0 50 JKAA COC(C)(C)CCn1nc(-c2ccc3nc[nH]c3c2)nc1CC(C)(C)c1cccc(Br)c1 1875349225 QSEOFAYFZSCLIM-UHFFFAOYSA-N 496.453 5.919 0 50 JKAA CCOc1ccccc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 642142 QONZFGOSULTPRW-UHFFFAOYSA-N 493.412 5.222 0 50 JKAA Cc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4cc5ccccc5o4)cc3n2)cc1 678691 FCAPOHOJSUJNGE-UHFFFAOYSA-N 461.934 5.255 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C(=O)N(CC)CC)c1C 717180 NCHXBOQQNMRIAI-UHFFFAOYSA-N 487.405 5.040 0 50 JKAA COc1cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc(OC)c1OC 881728 BMKSSXQLTRBTST-UHFFFAOYSA-N 479.583 5.116 0 50 JKAA COc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1Cl 1172603 HHRCEKVNDCCRFP-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1)c1cc(Br)ccc1Cl 1180746 QKTUVEWLFDBHDQ-UHFFFAOYSA-N 487.766 5.433 0 50 JKAA O=C(Nc1ccccc1)c1ccccc1OC[C@H](O)Cn1c([C@H]2CC=CCC2)nc2ccccc21 1213925 IKFJTVTWHFEWTJ-JTHBVZDNSA-N 467.569 5.552 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c1 1232321 LQNOFKWCSKVODM-MRXNPFEDSA-N 465.233 5.370 0 50 JKAA C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(=O)NC(c1ccccc1)c1ccccc1 2337113 QYZSCOZGOQYYRS-FQEVSTJZSA-N 484.669 6.166 0 50 JKAA CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cc5ccccc5o4)ccc3Cl)nc2c1 2453663 SOXFJRVOKJWTMR-UHFFFAOYSA-N 475.957 6.584 0 50 JKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc4cc(Cl)ccc4oc3=O)c2C(=O)OC)C1 2789437 MSPJLHSYSOHXQG-AWEZNQCLSA-N 488.005 6.088 0 50 JKAA COc1ccc(Cc2nnc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)s2)cc1 2817333 MTXZAMMRTGUJNI-UHFFFAOYSA-N 452.539 5.605 0 50 JKAA O=C(Nc1ccccc1Cl)c1cn(-c2ccccc2)nc1-c1cccc(Br)c1 2846161 ZQKHMXXGXMLVJM-UHFFFAOYSA-N 452.739 6.208 0 50 JKAA COc1ccc([C@@H](NC(=O)COc2ccc(Cl)cc2Br)c2ccccc2)cc1 2853148 YXSFOYXYBUTDAL-QFIPXVFZSA-N 460.755 5.396 0 50 JKAA COC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 2867504 KLLDODSONMPEOA-UHFFFAOYSA-N 462.527 5.328 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCC2 2948392 VVQAVGOYZMELBI-UHFFFAOYSA-N 485.403 5.903 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)Nc1ccccc1Cl 3000771 XGGGZCXTUURGIG-UHFFFAOYSA-N 495.863 7.141 0 50 JKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(Br)cc1 3085970 XMEQRHGICYMLRS-UHFFFAOYSA-N 457.922 6.013 0 50 JKAA CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@H](c2ccccc2)O1 3960325 RBKIJGLHFFQHBE-IRXDYDNUSA-N 484.188 5.226 0 50 JKAA in-vivo O=C(Nc1ccccn1)c1cc(I)ccc1NC(=O)c1cccc2ccccc12 6457516 ZVKZDFCQUCYJMY-UHFFFAOYSA-N 493.304 5.344 0 50 JKAA O=C(CSc1nnc(-c2ccco2)o1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 8430390 JCYRQZWZOKBGFW-UHFFFAOYSA-N 480.571 5.253 0 50 JKAA O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1c(Cl)cccc1Cl 9439111 PLZXWLDYXWALGL-DHZHZOJOSA-N 488.168 6.331 0 50 JKAA CN(Cc1cccc(OC2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)c1)Cc1cccs1 15069168 MHBMRRXEICEBOC-UHFFFAOYSA-N 486.641 5.454 0 50 JKAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1cccc(Oc2ccccc2)c1 16677743 HQAGMYKFGGCHFF-MUUNZHRXSA-N 461.569 5.984 0 50 JKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)c1 16758693 VOQWTPWASBADQE-PXDATVDWSA-N 450.922 5.608 0 50 JKAA Cc1cc(C(=O)Nc2sc3c(c2C(=O)NC2CCCCC2)CC[C@H](C(C)(C)C)C3)c(C)o1 20344827 NWLYGQAUGKCZSD-KRWDZBQOSA-N 456.652 6.424 0 50 JKAA O=C(Nc1cccc(Cl)c1)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 20437489 JAPWUUSMQJFXPX-UHFFFAOYSA-N 468.793 5.851 0 50 JKAA COc1ccc(OC)c(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2)c1 28064685 WIMZCCUDJSPAQY-NRFANRHFSA-N 465.575 6.384 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3ccccc3N12 226838357 VJCOJKUPZDCPIP-OSSDZZHWSA-N 482.967 5.292 0 50 JKAA Cc1ccc(-c2ccc(OC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)cc3)c(C)c2)cc1 248076151 IMVRINWBGBJPJH-XSAAJHIVSA-N 489.571 5.747 0 50 JKAA CC(C)Cn1ccc2c(OCC(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)cccc21 1775971997 ROTXUIWTVBANSK-RUZDIDTESA-N 495.623 5.232 0 50 JKAA C[C@@H](CCC(=O)Nc1cccnc1)[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 1857525602 MSLLTPAWMJEVBY-KRGGMQCASA-N 468.682 5.427 0 50 JKAA Cc1cc(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)c(C(C)C)cc1Br 1875302438 QKJSYJOSICDESX-UHFFFAOYSA-N 454.773 5.850 0 50 JKAA O=C(Nc1ccccc1)Nc1ccc(-c2noc(-c3cc(-c4ccc5c(c4)OCCO5)[nH]n3)n2)cc1 1875353043 VEGQIWCDQHIDQE-UHFFFAOYSA-N 480.484 5.209 0 50 JKAA Cc1ccc(C(C)(C)C(=O)NC[C@H](NC(=O)c2cccnc2)c2ccc3ccccc3c2)cc1 1875360192 AVUMFRRIQPAUCB-SANMLTNESA-N 451.570 5.108 0 50 JKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1 648110 UHKPYDWCIQPBBD-UHFFFAOYSA-N 469.560 6.007 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccccc4Br)c3n2)cc1 649119 WVOSKHCKMCQDRZ-UHFFFAOYSA-N 457.278 5.657 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 860999 WFCPCXQTUDFDHH-UHFFFAOYSA-N 466.437 5.350 0 50 JKAA Cc1cc(C)cc(NC(=O)CSc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)c1 1062561 PGXMZSIGRDRCTO-UHFFFAOYSA-N 478.595 5.522 0 50 JKAA O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21 1836233 HLFOHUPFWMDBAH-OAQYLSRUSA-N 459.387 6.256 0 50 JKAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)cc1 2843554 QHNOMWNUUSGRDY-UHFFFAOYSA-N 482.911 5.745 0 50 JKAA COc1ccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)cc1Cl 2849805 XMALONMIRDHORH-UHFFFAOYSA-N 455.601 5.224 0 50 JKAA O[C@@H](CN(C1CCCCC1)C1CCCCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 2968249 SONAJUSNYFELMA-QHCPKHFHSA-N 473.488 7.430 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=S)NC(=O)c1cccc(Cl)c1 2979092 WKQNLJATZYAUCM-UHFFFAOYSA-N 490.799 6.890 0 50 JKAA COc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1I 2990995 APSWJHUXSKKTQN-UHFFFAOYSA-N 472.278 5.007 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 6925013 JIJGXPKBVJHJFQ-FYYLOGMGSA-N 459.760 6.898 0 50 JKAA O=C(Nc1ccccc1I)c1ccc(-c2cccc(C(F)(F)F)c2)o1 12042222 RQAWIWWMJWZCKL-UHFFFAOYSA-N 457.189 5.822 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(OC)cc2)cc1 12195556 NQRAZPROMDMJJQ-ISKFKSNPSA-N 455.341 6.253 0 50 JKAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N(C)Cc2ccccc2)C1 12456745 AXONUGZCJMCFIH-QFIPXVFZSA-N 486.612 5.352 0 50 JKAA COc1cc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc(OC)c1OC 13602493 LOHAMOKATNIHLD-UHFFFAOYSA-N 473.312 6.080 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NC[C@@H]3CC=CCC3)cnc2n1Cc1ccccc1 14740918 XHHWAJMOYMDXTQ-HXUWFJFHSA-N 495.583 5.287 0 50 JKAA COc1ccc(-n2c(CCNC(=O)C3CCCCC3)nnc2SCC2CCCCC2)cc1 14985353 ZYYWAXABZYPNOC-UHFFFAOYSA-N 456.656 5.187 0 50 JKAA O=C(Nc1cccc(N2CCC(N3CCC(Sc4ccc(F)cc4)CC3)CC2)c1)c1cccnc1 19743777 VAISNJQBRRHDQI-UHFFFAOYSA-N 490.648 5.699 0 50 JKAA C[C@@H]1CCO[P@@](=O)([C@@H](Nc2cc(Cl)cc(Cl)c2)c2ccc(Br)cc2)O1 22130704 FHLHPLJVGYWYMP-MSAGJTGXSA-N 465.111 6.885 0 50 JKAA COc1ccc(S(=O)(=O)O)c(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1 35803032 DPMQLOQXDNTHDW-UHFFFAOYSA-N 490.602 6.390 0 50 JKAA in-vitro CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc3ncccc3c2)n1 117971631 NZRHNPOANBPCFM-UHFFFAOYSA-N 454.361 6.669 0 50 JKAA COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 239439190 ZOBOYBARNZZRMT-VHBXFOMJSA-N 494.653 7.834 0 50 JKAA C[C@@H]1[C@H](OC(=O)c2ccccc2)CC[C@]2(C)[C@@H]1CC[C@@H]1C[C@H](OC(=O)c3ccccc3)CC[C@@]12C 254439138 KLWFOZGDHXPYQR-JJRRVBHJSA-N 474.641 7.090 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)[C@@H]1OC(C)=O 254797818 OFAGQSDJVOSJMA-HWVYLDACSA-N 486.737 7.501 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]14C=C[C@H]3[C@H]3C=C(CCCCCCCCC1)[C@@H]34)C2 257357376 NSWGHRXEZCJVSG-GZYYATCPSA-N 463.666 5.716 0 50 JKAA COc1c(Cl)cc(Cl)cc1[C@@H](Nc1ccc(Cl)c(Cl)c1)[P@]1(=O)O[C@@H](C)[C@@H](C)O1 824517613 ZDZLPMXHEMRSTA-BJBKOLSMSA-N 485.131 7.436 0 50 JKAA CCc1cc(O)nc(-c2cccc(NC(=O)/C=C/c3cc(C)n(-c4ccnn4C(C)C)c3C)c2)n1 2325700131 USAYILKLLWVGSV-ZHACJKMWSA-N 470.577 5.248 0 50 JKAA O=C(N[C@@H](c1ccc(F)cc1)C1CC1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861217 JJJXTFQGJURPOV-MUUNZHRXSA-N 477.543 5.562 0 50 JKAA COc1ccc(-c2c3c(nc4sc(C(=O)c5ccc(OC)c(OC)c5)c(N)c24)CCC3)cc1 663539 SSDMUJSPJOPZKM-UHFFFAOYSA-N 460.555 5.291 0 50 JKAA O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(Nc3ccc(Br)cc3)n2)c1 705131 FBWSANBVTJDGQX-UHFFFAOYSA-N 476.355 6.117 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2C)c1C 861317 YRTCMMHGFPNIDD-UHFFFAOYSA-N 486.977 5.465 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc1OC 881588 VLZLMNQEGNEMSM-UHFFFAOYSA-N 461.543 5.256 0 50 JKAA Cc1cc(C)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)c1 1117787 NSRZEKWDTOZFAO-UHFFFAOYSA-N 453.995 5.233 0 50 JKAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc(I)ccc2Cl)c1 1140926 SDUZGWALBBVZCR-UHFFFAOYSA-N 463.102 5.199 0 50 JKAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 1189406 WFDLOKDUNYLEAI-UHFFFAOYSA-N 472.566 5.309 0 50 JKAA O=C(Cn1cnc2scc(-c3ccc4ccccc4c3)c2c1=O)Nc1cccc(Cl)c1Cl 1789792 XFAXMADRDNCLGJ-UHFFFAOYSA-N 480.376 6.224 0 50 JKAA CCCCSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 2060622 TWKPHXFOURVWKU-FQEVSTJZSA-N 452.664 6.301 0 50 JKAA biogenic Cc1ccccc1-n1c(SCC(=O)N(c2ccccc2)c2ccccc2)nc2ccccc2c1=O 2342373 PGJJZKGCAVXVBC-UHFFFAOYSA-N 477.589 6.151 0 50 JKAA COc1ccc(C(=O)c2ccc(-c3ccc(-c4ccc(C(=O)c5ccc(OC)cc5)o4)o3)o2)cc1 2519619 UNNKRKKBDHAYRG-UHFFFAOYSA-N 468.461 6.279 0 50 JKAA CCCCNS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 2828431 PJHDFVPJMNSKHT-HSZRJFAPSA-N 454.617 5.237 0 50 JKAA biogenic COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1OC 2850958 BEDJAOCOGJEBNL-UHFFFAOYSA-N 484.002 5.761 0 50 JKAA O=C(O)c1ccccc1C(=O)Nc1ccc(Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1 3144401 GRXPCYZAZJNPCM-UHFFFAOYSA-N 494.503 5.178 0 50 JKAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2Cl)CC1 9355117 ROUSTZVHHZSQTH-UHFFFAOYSA-N 499.236 5.457 0 50 JKAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)C13CC4CC(CC(C4)C1)C3)C2 11788954 OJKJDVGIGOKNEP-UHFFFAOYSA-N 489.685 5.143 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccccc2Cl)CC1 12000635 LVTYKQPHMCQFHT-MUUNZHRXSA-N 474.048 5.863 0 50 JKAA COc1cc2nc(-c3ccccc3C)c(CN(C(=O)c3cccs3)C3CC3)cc2c(OC)c1OC 12004123 PIEZFKQFSSZMCG-UHFFFAOYSA-N 488.609 6.102 0 50 JKAA O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@H](NCC1(c2ccccc2)CCCC1)CC3 12151717 RBVWIVIQWSBBTQ-HSZRJFAPSA-N 484.669 5.055 0 50 JKAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccccc3-c3ccco3)CC2)[C@H]1OCCOC 12203925 PWAGLVRFKFVQAM-WDYNHAJCSA-N 488.628 5.093 0 50 JKAA COc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c(Br)cc1OC(C)=O 12379981 PRBGFRIRWCLGJK-UHFFFAOYSA-N 489.369 6.526 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4cccs4)cc(C(F)(F)F)n3)[C@](O)(C(F)(F)F)C2)cc1 13643084 COCMYVNUOJBDGT-GOSISDBHSA-N 488.413 5.098 0 50 JKAA CC(=O)Nc1ccc(CN2CCc3c(cc(-c4cccc(-c5ccccc5)c4)c(=O)n3C)C2)s1 14744707 BZWBEHVWODRLDB-UHFFFAOYSA-N 469.610 5.298 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cccc(F)c1F)CC2 14878931 GHOWXUIFZXKOCU-RPWUZVMVSA-N 468.569 5.060 0 50 JKAA O=C(C(=O)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1)c1ccccc1 14977076 WKDPLYXOUKFKIY-LJAQVGFWSA-N 477.560 5.156 0 50 JKAA C[C@@H]1CN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@H](C(C)(C)C)C3)C[C@@H](C)O1 15835878 YUMBRZSXSXEEMK-ZACQAIPSSA-N 472.626 5.540 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)c(Cl)cc1Cl 16248337 MOAJWQADCYEWBA-UHFFFAOYSA-N 475.703 5.070 0 50 JKAA COc1ccc(CSc2nnc(COc3ccccc3C)n2-c2ccccc2)cc1Br 16448342 CUOFNRZSRSIROS-UHFFFAOYSA-N 496.430 6.218 0 50 JKAA COc1cccc(N2C(=O)C[C@@H](Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)c1 18323540 DPUQXEKTJDMRQX-OAQYLSRUSA-N 475.957 5.383 0 50 JKAA CCc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCC(C)CC3)c3cc(Br)ccc3n2)cc1 20212629 MFXHVUHFPRIWJM-LJQANCHMSA-N 494.477 6.077 0 50 JKAA Brc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1cccs1)O2 25901653 WCZGWZLADYMLCP-QPPBQGQZSA-N 461.384 6.906 0 50 JKAA CCS[C@@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 34471066 AZQPSLVUJGSMNT-LLQHYSMESA-N 494.653 5.213 0 50 JKAA COc1ccccc1CNc1nccc2c1c1ncnc(-c3ccccc3)c1n2Cc1ccccc1 35939837 WDIWXXXMDCNWLX-UHFFFAOYSA-N 471.564 6.316 0 50 JKAA COc1ccc(OC)c([C@@H]2C[C@](O)(c3ccccc3OC)[C@H](C)[C@@H](c3cc(OC)ccc3OC)N2)c1 43193535 QJHGSBGTDQYCNJ-JJDURPOSSA-N 493.600 5.029 0 50 JKAA CCCCSC(SCCCC)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21 230120980 AYAUVKWJVZMGEG-LFEPYJTBSA-N 488.715 6.976 0 50 JKAA COc1ccc2[nH]cc(CCN3C(=O)O[C@]4(C)CCC[C@@](C)(CCC=C(C)C)O[C@]34C)c2c1 248151662 BUTUMPYYCCFCIX-PFBJBMPXSA-N 454.611 6.352 0 50 JKAA COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)c1 248185245 GZMNIZAQOGPEFP-YADHBBJMSA-N 465.619 5.204 0 50 JKAA CN(CC1CCCCC1)P1O[C@H]2CC[C@@H]3CCCC[C@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1 605655270 MZYSKBBMIUFTMP-IPBUIOSASA-N 461.671 7.942 0 50 JKAA Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N2 1848442456 ROEUPKXOHWIAHB-SSEXGKCCSA-N 471.620 5.997 0 50 JKAA Cc1cc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)ccc1NC(=O)c1ccccc1 678841 ILZJXCQNXXSKMB-UHFFFAOYSA-N 458.370 5.681 0 50 JKAA CC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(C)=O)cc3Cl)cc2)c(Cl)c1 826339 VUAMZYZCYKWXNO-UHFFFAOYSA-N 499.354 5.415 0 50 JKAA COc1cccc(OCc2cc([C@H]3Nc4ccccc4C(=O)N3Cc3ccco3)ccc2OC)c1 872743 NTIGBXWDDFPULP-MHZLTWQESA-N 470.525 5.643 0 50 JKAA O=C1c2ccccc2C(=O)N1CCSc1ncnc2scc(-c3ccc(Cl)cc3)c12 952996 BWHOPCCBFMRPLS-UHFFFAOYSA-N 451.960 5.400 0 50 JKAA CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)nc1C 996506 YWRGGIFDINXITQ-UHFFFAOYSA-N 477.542 5.113 0 50 JKAA C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 1151148 VTDCCFFLCRCTOI-AWEZNQCLSA-N 481.426 5.914 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(O[C@@H](C)C(=O)OCC(C)C)ccc3c2=O)cc1OC 1770222 SZMLELLXFXTDIG-AWEZNQCLSA-N 494.462 5.463 0 50 JKAA C[C@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)C(=O)c1ccccc1 2079420 ITVOTJOHANNQNW-INIZCTEOSA-N 460.327 6.093 0 50 JKAA CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 2260815 NVVNLFYGMPFWPV-NYHFZMIOSA-N 485.964 5.958 0 50 JKAA O=c1oc2cc(OCc3ccccc3Cl)cc(OCc3ccccc3Cl)c2c2c1CCC2 2277269 RDMMEBVEOPFLLK-UHFFFAOYSA-N 467.348 6.747 0 50 JKAA CCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)C[C@@H](C(C)(C)C)CC4 2280175 AWRRAGGNTJYVNV-INIZCTEOSA-N 452.649 5.417 0 50 JKAA COc1ccc(N(Cc2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2Cl)cc1 2495360 UMAVDIPOHCSEIT-UHFFFAOYSA-N 465.174 6.612 0 50 JKAA CCOC(=O)c1c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc(C)c1C 2737674 HAECCKXFGHEOEB-UHFFFAOYSA-N 453.347 6.064 0 50 JKAA COc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2NC(=O)c2ccc(Cl)cc2Cl)cc1 2837003 DVROXAAHQPGFFV-UHFFFAOYSA-N 484.166 6.813 0 50 JKAA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1Cc1ccc(F)cc1 2860439 OKJYGAGEUUYYBG-NRFANRHFSA-N 488.729 6.638 0 50 JKAA O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 2881222 ZVHFOXQQCUVLGB-UHFFFAOYSA-N 456.885 6.851 0 50 JKAA Cc1ccccc1Cc1nc2cccnc2n1C1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 11785026 UDCJOMDMCFFCCM-UHFFFAOYSA-N 463.585 5.218 0 50 JKAA O=C(CCCCc1ccccc1)Nc1ccc(N2CCC(NCCCc3cccnc3)CC2)cc1 11908856 KTVWMZLFVLJUBM-UHFFFAOYSA-N 470.661 5.624 0 50 JKAA COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@]32c2ccccc2)cc1 13619135 UXUOYKZOFGFALT-PVTPYKNESA-N 494.522 5.207 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccccc3C)nc3c(Cl)cccc23)sc(C)c1C 20419093 BITDKMVUBJUPRZ-UHFFFAOYSA-N 464.974 6.581 0 50 JKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccn(Cc4ccc(Cl)c(Cl)c4)n3)sc21 20616152 SQZUGXJWOPALNA-UHFFFAOYSA-N 474.295 5.458 0 50 JKAA O=C(Nc1ccccc1)c1ccccc1OC[C@H](O)CN(Cc1ccccc1)Cc1ccccc1 22170704 KKSNZSHXWQUEOV-HHHXNRCGSA-N 466.581 5.381 0 50 JKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1OC 25575523 PCPLHJIVDHEEQI-JWQCQUIFSA-N 472.932 5.161 0 50 JKAA C[C@@H]1C(=C(c2ccccc2)c2ccccc2)c2ccc(CC(O)(c3ccccc3)c3ccccc3)nc21 45070143 DKHINDYPKBTWFA-RUZDIDTESA-N 479.623 7.636 0 50 JKAA Cc1c(CC(=O)NC[C@H]2CCCN3CCCC[C@@H]23)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 170613434 JIAANJPLIOZPLQ-DVECYGJZSA-N 478.633 5.377 0 50 JKAA C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1 198970879 FDMQDKQUTRLUBU-UHFFFAOYSA-N 486.601 5.104 0 50 JKAA world O=C(CSc1nnc(C2CC2)o1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 229506466 PTECMDPURARXSD-JWJKWYESSA-N 470.598 5.862 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(Cl)c2)cc1OC 239402532 QTQHUIKNHHTUDU-RDPSFJRHSA-N 455.341 6.253 0 50 JKAA CSc1ccccc1N[C@H](O)c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 245256772 SKPIWQGEXLPDRI-IMFGXOCKSA-N 452.477 5.507 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C 257349960 SWSZINXTWIQMPA-KSPBVYEWSA-N 484.687 8.582 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)COc2ccccc2Cl)cc1 822982602 YNHLFMJDTXOPCW-UHFFFAOYSA-N 475.976 5.677 0 50 JKAA Cc1nc(-c2ccc(F)cc2)sc1C(=O)NCC1(N2Cc3ccccc3C2=O)CCCCC1 1775968528 NPLAVSLVZLFUGS-UHFFFAOYSA-N 463.578 5.346 0 50 JKAA CC[C@H](Oc1ccc(F)cc1)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 1857799445 CSCYSBHWMVGTTE-DEOSSOPVSA-N 493.966 5.814 0 50 JKAA CCOC(=O)c1cnn(-c2cccc(NC(=O)N3C[C@H](c4ccccc4)C4(CCC4)C3)c2)c1C 1875353198 XNBJPKZCHMKPDZ-XMMPIXPASA-N 458.562 5.159 0 50 JKAA CC(=O)c1cccc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccc(Br)cc23)c1 650526 VGCZIQDFDLZXCY-UHFFFAOYSA-N 459.343 6.428 0 50 JKAA COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)c1 666531 GQGXEGXLINPJJR-UHFFFAOYSA-N 453.292 5.527 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(C)cc2)cc1 727654 LQMVQPXHFPOHMN-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA Cc1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 1074355 YMQATFRODPGDLV-UHFFFAOYSA-N 472.566 5.621 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1Cl 1194289 CTFMHZOYUFAGIN-UHFFFAOYSA-N 472.994 5.306 0 50 JKAA COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1 1544683 MCGDSOGUHLTADD-UHFFFAOYSA-N 475.610 6.940 0 50 JKAA world CCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccc(C)c(C)c1 2105362 NGCCTDAAMAVOIB-UHFFFAOYSA-N 457.979 6.270 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1cc2ccccc2o1 2316792 MNRISKDEVYZWDR-UHFFFAOYSA-N 482.348 6.675 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NC(c1ccccc1)c1ccccc1 2836502 OKDSTCNHXVADEV-UHFFFAOYSA-N 476.605 5.932 0 50 JKAA CCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2Cl)NC(=O)c2ccco2)cc1 2848128 STDJDOIFPUJMBF-UNOMPAQXSA-N 473.312 5.173 0 50 JKAA Cc1cc(OCC(=O)Nc2ccc(I)cc2C(F)(F)F)ccc1Cl 2849711 JJYPUUGVYAHOJT-UHFFFAOYSA-N 469.628 5.289 0 50 JKAA Cc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1C 2853707 OLEPMEGBAPSUPH-UHFFFAOYSA-N 464.921 5.069 0 50 JKAA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(O)c2)N1c1ccc(Br)cc1 2870678 NIJXPYZNSPKWEI-HXUWFJFHSA-N 482.717 5.664 0 50 JKAA COc1ccc(-c2cc(-c3ccc(C)cc3)nc(Oc3ccc(-c4ccccc4)cc3)n2)cc1OC 2904315 VWYFKJGIFJKYBU-UHFFFAOYSA-N 474.560 7.596 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(Br)c1)Nc1ccccc1-2 2912514 FLMKVOPMEZMWDX-SFHVURJKSA-N 459.369 5.315 0 50 JKAA CCc1ccc(NC(=O)c2sc3nc(C)c(Cl)c(C)c3c2NC(=O)c2ccccc2OC)cc1 8591095 IYTAGIWETLPHJT-UHFFFAOYSA-N 494.016 6.642 0 50 JKAA CCc1ccc(NC(=O)c2ccc3c(=O)n4nc(Nc5ccccc5C)sc4nc3c2)cc1 8592869 PENRWRLYHZDNEU-UHFFFAOYSA-N 455.543 5.171 0 50 JKAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)C3(C)CCCCC3)CC2)[C@H]1OCc1cccnc1 11787100 NQJRZLKWEZAROG-SXOMAYOGSA-N 489.660 5.079 0 50 JKAA Cc1cccc(-c2nc3c(C)cccc3cc2CN(CCN(C)C)C(=O)CCn2ccc(C)n2)c1 11912571 VTVSEFXMGAMZBD-UHFFFAOYSA-N 469.633 5.004 0 50 JKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)c1ccc(OC)cc1 12219253 KZNWRMGCWJFZOE-UHFFFAOYSA-N 470.569 5.516 0 50 JKAA O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1)OCc1ccccc1 12376221 PGFYWEGUHANEKF-MHZLTWQESA-N 499.611 5.225 0 50 JKAA CCOc1cc(C(=O)N[C@H](CC(=O)O)c2ccc(OC3CCCC3)cc2)cc(OCC)c1OCC 12411420 YMJIJUXVNJPZKI-JOCHJYFZSA-N 485.577 5.150 0 50 JKAA COc1ccccc1[C@@H]1Cc2c(C(=O)NC3CCCC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 14961001 KPWOSFSBPVEBBW-DEOSSOPVSA-N 495.044 5.870 0 50 JKAA Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 18197048 OUAVMRHESZIHQC-JBKFMKLSSA-N 478.518 6.034 0 50 JKAA O=C(NCCSCc1ccccc1Cl)c1ccc(CN2CCc3ccccc3C2)cc1 19800347 FCZPTECQJHGMMV-UHFFFAOYSA-N 451.035 5.562 0 50 JKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3ccc4c(c3)OCCO4)cc(C(F)(F)F)c12 20605338 QNEVHMYZDFVGKM-UHFFFAOYSA-N 457.427 6.140 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3cccs3)ccc2c1NC(=O)c1ccccc1C 67641643 NCUCBTBMMDRSKK-MRXNPFEDSA-N 479.627 5.898 0 50 JKAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(CC)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 222192877 NAIONMLETDEKLK-ZYMFSFAHSA-N 491.587 5.801 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cc(Br)ccc4OC)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248260151 VQEOFPBVXJSSLJ-QPPBQGQZSA-N 499.792 6.362 0 50 JKAA CC(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 253471118 LYJYZVIBXGVETA-NSBPXKJOSA-N 484.596 5.127 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349959 SWSZINXTWIQMPA-INSCUQAKSA-N 484.687 8.582 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)C3=CC[C@]2(O)C1 257355970 DYOAKNMHUOEBOA-MTJPNUIZSA-N 456.711 7.241 0 50 JKAA Fc1ccc(-c2nn(-c3ccccc3)cc2CN[C@H]2CC[C@H](c3ccc(C(F)(F)F)cc3)C2)cc1 1875352207 XHWDYUJVSDZRIY-OFVILXPXSA-N 479.521 7.123 0 50 JKAA O=C(O)c1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@@H](c1ccc(Cl)cc1)c1cccc(F)c1 2325877188 LZZACPADGDEBMN-IBGZPJMESA-N 487.858 5.264 0 50 JKAA O=C(Nc1ccc(Br)cc1F)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1 631152 KAWDMSKUATWCHQ-UHFFFAOYSA-N 483.746 5.295 0 50 JKAA CC(=O)N1c2ccccc2[C@@H](N(C(=O)COc2ccc(Cl)cc2Cl)c2ccccc2)C[C@H]1C 854354 YGCVMDOOYYHPFZ-OSPHWJPCSA-N 483.395 6.292 0 50 JKAA COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 865943 VUYAJWIXWJGNRM-DZGCQCFKSA-N 470.904 5.197 0 50 JKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1OC 1073384 JTMOQAOXFJJDLD-MRXNPFEDSA-N 456.498 5.139 0 50 JKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccccc3Br)cc12 1799087 LEMRZVKMYOKYNN-UHFFFAOYSA-N 468.141 6.022 0 50 JKAA biogenic C[C@@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCC1 2280052 ZVRAXDPJOSPAEM-HEQHKCQXSA-N 450.966 5.267 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2737810 AXWHEHXUIIWFSA-QGZVFWFLSA-N 498.648 7.134 0 50 JKAA CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 2771816 DEGNEHDACTZSNB-UHFFFAOYSA-N 470.978 5.629 0 50 JKAA O=C(Nc1ccccc1Sc1ccccc1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2792427 QIXJSJYEBXIQNF-UHFFFAOYSA-N 472.520 6.737 0 50 JKAA Cc1nn(Cc2ccc(-c3n[nH]c(=S)n3CCc3ccccc3)cc2)c(C)c1Br 2793384 DQFDCKRVNZXUML-UHFFFAOYSA-N 468.424 5.475 0 50 JKAA O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)Nc1cccc(C(F)(F)F)c1 2973015 SEOAUNBBZYFOLT-UHFFFAOYSA-N 487.528 6.298 0 50 JKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc5ccccc45)c3)nc2c1 3003041 APAUEQZLFDZZOY-UHFFFAOYSA-N 451.551 6.337 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1OC 8441570 PMLRYZDQOUQXFR-GBXCKJPGSA-N 483.337 5.848 0 50 JKAA CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1 9015828 XOLLJMCPLGJRDA-HNNXBMFYSA-N 460.559 5.502 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccccc1F 9295861 XJWYWPPMCOYTQK-MYYYXRDXSA-N 491.540 5.723 0 50 JKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Br)cc2)cc1 9462470 VPHLPYPZWWPVNW-FYYLOGMGSA-N 498.218 6.762 0 50 JKAA COc1cc(C[C@H](C)N2CCC(n3c(Cc4ccc(F)cc4)nc4cccnc43)CC2)ccc1O 11790124 YEVSTGSXQNIJHD-IBGZPJMESA-N 474.580 5.144 0 50 JKAA CCCC[C@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 11847535 OUVUBAWOFKHBRC-YOJFPRAJSA-N 499.010 5.730 0 50 JKAA O=C(Cc1c[nH]c2ccccc12)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 12079415 XNGIALPJFVXVRG-XMMPIXPASA-N 496.533 5.794 0 50 JKAA O=C(Cc1ccc(Cl)cc1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 12150925 RSKBDWSGONINQO-UHFFFAOYSA-N 491.950 5.631 0 50 JKAA Cc1ccccc1CSc1nnc(CN(C)Cc2cn(C)nc2C)n1-c1cccc(Cl)c1 12152102 PXIMOWQAYWXWSW-UHFFFAOYSA-N 467.042 5.195 0 50 JKAA C[C@]12CCc3ccccc3[C@]1(C)N(CCN1C(=O)O[C@]3(C)CCc4ccccc4[C@]13C)C(=O)O2 12402608 WQDHPYOQEAGRJY-PUHABZHSSA-N 460.574 5.131 0 50 JKAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 14742781 HLNIPOPVOPRODJ-UHFFFAOYSA-N 480.612 5.150 0 50 JKAA O=C(C[C@@H](c1ccccc1)c1cc(Br)ccc1O)N1CCN(Cc2ccccc2)CC1 16362136 ITMKEDUEOJGDCU-QHCPKHFHSA-N 479.418 5.021 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3nc4c(s3)CCCC4)c3cc(Cl)ccc3n2)c1 16392553 DARZBUZEEGJYAV-UHFFFAOYSA-N 479.989 6.160 0 50 JKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 17265305 ZGERWUJHOYIUBI-IFMALSPDSA-N 474.185 6.998 0 50 JKAA CCCC[C@@H](C(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18166999 IJZQTFPZNGBCLN-HGKBCKHUSA-N 482.555 5.215 0 50 JKAA CCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCCCCCCC3)cc1 20192673 SMAHPOXPQGHIQW-OAQYLSRUSA-N 499.717 7.501 0 50 JKAA CN(C)c1cc(NC(=O)CSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2n1 22023048 UWGNUHISNLGITO-UHFFFAOYSA-N 465.663 6.332 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1)[C@@H]1CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3=O 25553412 RYQLPEIHPPIGFM-CFXFRKRDSA-N 454.695 7.305 0 50 JKAA CS(=O)(=O)N(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1 59299699 IQQBRKLVEALROM-UHFFFAOYSA-N 497.394 5.511 0 50 JKAA investigational COc1cccc(C[C@@H](C2CCN(Cc3ccc(F)c(OC)c3)CC2)N(C)Cc2cccnc2)c1 299762398 UYSKVNVUPJNPDT-NDEPHWFRSA-N 477.624 5.193 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(-c3nnc(NC(=O)c4cc(-c5ccccc5)on4)s3)o2)cc1 1857800628 LPKGOHJKCMSEGJ-UHFFFAOYSA-N 486.509 5.549 0 50 JKAA Cc1cccc(F)c1C(=O)N1CC[C@@H](c2cn(-c3ccc(Br)cc3F)nn2)C[C@H]1C 1875337795 FZRGGBCBETZFDU-HUUCEWRRSA-N 475.337 5.025 0 50 JKAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)c(C)c1 673776 KOPSCJHUODMQGC-UHFFFAOYSA-N 485.030 6.533 0 50 JKAA CCOc1ccc(NC(=O)COc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 952107 LTHVTDPKLITHKK-UHFFFAOYSA-N 458.436 5.374 0 50 JKAA CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Cl 1008315 DKKNTNVAQWJBBR-GEYIUBJWSA-N 458.967 5.501 0 50 JKAA Cc1[nH]c2ccccc2c1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 1051167 DQOYVVWBHDFDTC-UHFFFAOYSA-N 471.607 5.701 0 50 JKAA CCOC(=O)c1c(NC(=O)CCSc2nnc3ccc4ccccc4n23)sc2c1CCCC2 1131860 BFRLSPHGZUEWTD-UHFFFAOYSA-N 480.615 5.120 0 50 JKAA CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1160576 SHLNIDZBNWMJHZ-UHFFFAOYSA-N 477.413 5.385 0 50 JKAA O=C1S/C(=C\c2ccc(I)o2)C(=O)N1c1ccc(Cl)c(Cl)c1 1206460 PCVKAYJBUJVMAE-WDZFZDKYSA-N 466.083 5.432 0 50 JKAA Cc1c(Cl)cccc1N(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccccc1 1220655 JRCKNXXFPZXMSF-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA FC(F)(F)c1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 1228062 KDAFBFUWKHDJEN-UHFFFAOYSA-N 484.404 5.233 0 50 JKAA O=C1[C@H](Oc2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)N1CCc1ccc(Cl)cc1 1420861 SYMUWHHYQAVNFC-XZOQPEGZSA-N 456.325 5.296 0 50 JKAA Cc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1 2145119 OMMPJRVGWDGGGD-UHFFFAOYSA-N 476.161 6.051 0 50 JKAA N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCN1CCOCC1 2206877 FALDMNVTRFXNIT-UHFFFAOYSA-N 493.611 5.015 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1OC 2230498 LEPCNEHYDDWYPO-UHFFFAOYSA-N 485.924 5.431 0 50 JKAA Cc1ccc2nc(-c3ccc(/N=c4\oc5c(Cl)cc(Cl)cc5cc4C(N)=O)cc3)sc2c1 3108422 OMLZHXXRELAWSW-NFFVHWSESA-N 480.376 6.656 0 50 JKAA O=C(Nc1ccc(Br)cc1)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 8424837 WFJGAPSHKFIYOA-JOCHJYFZSA-N 465.347 5.151 0 50 JKAA O=S(=O)(c1ccccc1)N(C[C@H](O)CN(C1CCCCC1)C1CCCCC1)c1ccccc1 9008559 QCJDJAYMGZOLOV-AREMUKBSSA-N 470.679 5.210 0 50 JKAA COC(=O)c1sc2nc(CN3CCCCCCC3)ccc2c1NC(=O)c1c(F)cccc1Cl 12149052 GFGTVQIVMCOIJM-UHFFFAOYSA-N 490.000 5.894 0 50 JKAA Cc1ccc(C(=O)N2CCC[C@@H](COc3ccc(CN(C)CCc4ccccn4)cc3)C2)s1 12455953 XFGMOUCVJJRZOG-HSZRJFAPSA-N 463.647 5.057 0 50 JKAA Cc1nc(C(=O)N2CCOc3c(O)cc(-c4cccc5c4Oc4ccccc4S5)cc3C2)cs1 14884842 UWZFZINFTAOHJA-UHFFFAOYSA-N 488.590 6.116 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)OCO3)CC1 14965080 DBGMFLFAVWZPFH-QHCPKHFHSA-N 480.605 5.211 0 50 JKAA Cc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577037 LCDVGRZTSHBTNO-XNMGPUDCSA-N 469.382 7.153 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccccc1Cl)O2 25578512 JGZPYRLBLPKDSA-AOYPEHQESA-N 479.794 8.042 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)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]2C1 31158038 RWNHLTKFBKYDOJ-DDHMHSPCSA-N 488.709 5.177 0 50 JKAA biogenic,in-vitro O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc2cccnc12 101054801 LLEPJUZIMVFASW-PTRUDAKASA-N 454.529 5.658 0 50 JKAA O=C(N[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 101226028 ZVWVNWIMSYZWHR-HWBMXIPRSA-N 460.599 5.001 0 50 JKAA Clc1cc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c(Cl)c1Cl 169816971 PNHPVKIXDMEUCC-UHFFFAOYSA-N 474.290 5.678 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1 239302485 FIMDTVCAEJFFQU-CDNPAEQRSA-N 488.971 5.674 0 50 JKAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4Cl)[C@H]3C2=O)cc1 245327305 ODJHQDUYRVGTKL-WXFUMESZSA-N 462.933 5.180 0 50 JKAA C[C@H]1CCN2c3cc(Cl)ccc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@H]2C1 248333789 KNFUOTWIWJKHHF-UQBPGWFLSA-N 499.998 5.687 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)Cc2ccccc2)nc1CNC(=O)Cc1cccc2ccccc12 299765522 BOFBBOUINCCFFS-UHFFFAOYSA-N 489.575 5.843 0 50 JKAA CC[n+]1c(/C=C/C=C/C=C2/C=C(c3ccccc3)C=C(c3ccccc3)N2C)sc2ccccc21 685944426 KTFZREJKLOHKOW-UHFFFAOYSA-N 473.665 7.732 0 50 JKAA C[C@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 685948827 DGRJPYLXXXOTCV-MOPGFXCFSA-N 494.588 5.110 0 50 JKAA CCCCOc1ccccc1C(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 1775964804 DOIYAXKALIXOHK-UHFFFAOYSA-N 455.558 5.657 0 50 JKAA CC[C@@H](C)[C@@H](NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12)c1nc2ccccc2[nH]1 1776111655 JOZYTQHHXNUKSU-VOIUYBSRSA-N 469.541 5.684 0 50 JKAA OC1CCN(c2ccc(-c3nc(Cc4ccccc4Cl)n(C[C@@H]4CCCC4(F)F)n3)cc2)CC1 1875349366 UXTLWQWCBTZANS-FQEVSTJZSA-N 486.994 5.586 0 50 JKAA C[C@@H](NCCOc1c(Br)cccc1Br)c1ccc(NC(=O)C2CC2)cc1 2325860896 YIMDFXIZWXYRGD-CYBMUJFWSA-N 482.216 5.290 0 50 JKAA COc1cc(CN2CCN(CCOC(C)C)CC2)ccc1OCc1ccc(Cl)cc1Cl 2325875350 OLVOOQGKWFIBQO-UHFFFAOYSA-N 467.437 5.124 0 50 JKAA COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1OC 865939 HLTPPEMTNFCFNA-XHDPSFHLSA-N 486.903 5.528 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc2c1CC[C@H](C)C2 1097826 LTFABNIQDXTEHS-KRWDZBQOSA-N 478.614 5.714 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3C)cc2)cc1 1115347 XSFIJUWSEGQZTK-QGZVFWFLSA-N 458.967 5.164 0 50 JKAA COc1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1Cl 1171888 CLFKPTPJGIPNDD-UHFFFAOYSA-N 479.385 5.221 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 1178852 RVBZCTPVKLTAIZ-UHFFFAOYSA-N 463.386 5.131 0 50 JKAA COc1ccc(NC(=O)Nc2nnc(CSCc3ccc(Cl)cc3Cl)s2)cc1 1299212 BXHMDZMLZPVIHY-UHFFFAOYSA-N 455.392 5.931 0 50 JKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1 2086752 WZUWAADZVADHKJ-UHFFFAOYSA-N 451.979 6.977 0 50 JKAA O=C(NCCCc1ccccc1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 2113129 NJDGSUSQPQNWTH-UHFFFAOYSA-N 464.900 5.493 0 50 JKAA COc1ccccc1NC(=O)Nc1nnc(COc2ccc(C(C)(C)c3ccccc3)cc2)s1 2321542 FHXMPJFHRZRUCB-UHFFFAOYSA-N 474.586 6.096 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nc2sc3c(c2c1=O)CCCC3 2403584 PSTRIUIUOHIQOM-UHFFFAOYSA-N 492.464 5.158 0 50 JKAA CC[C@@H](C)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)cc1 2777485 UBAJKIVURYXRQU-DHIUTWEWSA-N 464.653 8.105 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 2843894 UNGBOPGCZLHZIV-UHFFFAOYSA-N 469.591 6.252 0 50 JKAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)S(C)(=O)=O)cc1 2852381 IJXHWXDYAXVAQD-UHFFFAOYSA-N 463.386 5.520 0 50 JKAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1 2865260 WOGIJYPGSUYDOX-UHFFFAOYSA-N 479.602 5.423 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 2978871 LXEUZIRKVJFZQU-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2Cl)cc1 2982080 FRAMRLFXDAEFAX-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA CC(C)c1cc(N(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc(C(C)C)c1O 3074530 BFMFBOWNKVKWIP-UHFFFAOYSA-N 488.447 6.929 0 50 JKAA COc1ccc(CC2=NCCc3cc(OC)c(OCc4ccccc4)cc32)cc1OCc1ccccc1 3123882 AFLGERFIBQNORH-UHFFFAOYSA-N 493.603 6.450 0 50 JKAA biogenic Cc1ccccc1NC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 3612220 QYTOCSXSOUFCQF-UHFFFAOYSA-N 476.605 6.787 0 50 JKAA COc1cc(C(c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)cc(OC)c1OC(C)=O 8398344 OYKGRLJPGZHTBD-UHFFFAOYSA-N 468.553 5.793 0 50 JKAA CC(C)c1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)cc1 8455326 HSJCLUDQCDKMOW-XMMPIXPASA-N 459.443 5.446 0 50 JKAA CN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)CSc2ccccc2)CC1 11786393 XVARQDHLKYVTFM-MHZLTWQESA-N 459.659 5.156 0 50 JKAA COc1ccc2[nH]cc(CCN3C(=O)O[C@]4(C)CCC[C@@](C)(CCC=C(C)C)O[C@@]34C)c2c1 12363897 BUTUMPYYCCFCIX-ZONZVBGPSA-N 454.611 6.352 0 50 JKAA C[C@]12CCc3ccccc3[C@]1(C)N(CCN1C(=O)O[C@@]3(C)CCc4ccccc4[C@@]13C)C(=O)O2 15319234 WQDHPYOQEAGRJY-LAJGZZDBSA-N 460.574 5.131 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25576955 RDARTQJEXFPTKX-AHWVRZQESA-N 489.800 7.498 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(Br)ccc2OC)cc1 25782952 VQUBOJBLQPFYDX-ZJSXRUAMSA-N 465.347 5.709 0 50 JKAA Cc1ccc(C2=NN3[C@H](c4ccccc4Br)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100702617 LNTYJFWUPWRGTO-GGAORHGYSA-N 453.767 6.653 0 50 JKAA CCOC(=O)CN1[C@@H](c2cccc(F)c2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 170618384 FLQVAQMVZKJFJC-ZEQRLZLVSA-N 469.354 5.667 0 50 JKAA O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239274747 AQPAZHNEHYWLPH-DYIJDPQUSA-N 461.517 5.130 0 50 JKAA Cc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4cc(C)ccc4n3)cc2)c1 253431092 GJKAXCVCZCAUEJ-UHFFFAOYSA-N 458.565 7.218 0 50 JKAA C[C@H](C(=O)N1CCc2ccccc2[C@@H](NC(=O)C(C)(C)OCC(F)(F)F)C1)c1ccc(Cl)cc1 1875347725 WVMHBJJKAZIHNQ-KKSFZXQISA-N 496.957 5.043 0 50 JKAA C[C@H](C(=O)N[C@](C)(Cn1cnc2ccccc21)C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 2325876221 NMAFUGQMHOLXRO-QWXGXRTQSA-N 474.948 5.087 0 50 JKAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=S)N1c1cccc2ccccc12 625250 VXCZEFBHXIYPFB-AHKZPQOWSA-N 459.574 5.969 0 50 JKAA biogenic COc1ccc(/C=C/C(=O)Nc2c(C)nn(C)c2C)cc1COc1ccc(Br)cc1 656698 BLCJTZSZUFVPMZ-WUXMJOGZSA-N 470.367 5.039 0 50 JKAA Cc1ccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c(Br)c1 710264 VNNDEKSECSITJG-OAHLLOKOSA-N 459.287 5.218 0 50 JKAA C[C@@H](Oc1ccc(C(=O)NCCc2ccccc2)cc1)C(=O)Nc1ccccc1C(F)(F)F 938040 SYJBAANREDNEMX-QGZVFWFLSA-N 456.464 5.084 0 50 JKAA O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(-c2cc(Cl)ccc2Cl)o1 1114657 GUNCXAUSRNTBHA-UHFFFAOYSA-N 476.385 5.217 0 50 JKAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(CSc2ccccc2)cc1C)S(C)(=O)=O 1146880 YCRHLIOYLHANBW-UHFFFAOYSA-N 484.643 5.009 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(C)c(-c3nc4ncccc4o3)c2)cc(OCC)c1OCC 1212172 UQYIFIDOGQWVSZ-UHFFFAOYSA-N 461.518 5.647 0 50 JKAA COc1ccc(/C=C/C(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4Cl)coc3c2)cc1OC 1781924 HTXIEIYUOSBKAM-ONNFQVAWSA-N 497.330 6.403 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl 2071823 PESRHXBJIFTLBV-OAHLLOKOSA-N 483.564 5.138 0 50 JKAA COc1cccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)c1 2259425 DAERGIRUXUJGDI-UHFFFAOYSA-N 455.004 5.890 0 50 JKAA CCCOc1ccccc1-n1sc2c(c1=S)-c1cc(OC)cc3c1N(C(=O)C3=O)C2(C)C 2265928 LQNRJDBNIROZJC-UHFFFAOYSA-N 466.584 5.511 0 50 JKAA Brc1cccc(CN2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)c1 2735962 SYYBFSHNFWIMJL-UHFFFAOYSA-N 463.463 6.158 0 50 JKAA O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)Nc1ccc(Br)cc1F 2791342 YGMTXWYKSZHJFD-UHFFFAOYSA-N 484.297 5.377 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)Nc3cc(C(F)(F)F)ccc3F)cc(-c3ccncc3)nc12 2867690 GVOTYAIIOUSILE-UHFFFAOYSA-N 459.830 6.669 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cccc(Br)c1 2980940 CTWJPKXRTPJVHQ-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA CC[C@@H](C)c1ccccc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12 6390220 SFSNTPKPVLQHIL-MRXNPFEDSA-N 460.375 6.825 0 50 JKAA COc1cc(CN2CCC(N3CCN(c4ccccc4)CC3)CC2)ccc1OCc1ccccc1 9680420 NJXXNSOOKUDVSA-UHFFFAOYSA-N 471.645 5.061 0 50 JKAA C[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 12418163 XEKQRBOHMVAARW-DNOBIOAJSA-N 474.387 7.559 0 50 JKAA O[C@@]1(C(F)(F)F)CC(c2ccc3ccccc3c2)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 13643020 FAVJBVLRXWOBBF-OAQYLSRUSA-N 492.379 5.774 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1ccc(O)c(Cl)c1)CC2 14881438 NBUAODJGHRUUEZ-QFIPXVFZSA-N 453.026 5.276 0 50 JKAA Clc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN23)c1 19881084 WJRCSDSEKBVLBU-IRLDBZIGSA-N 474.185 6.998 0 50 JKAA CCOc1ccc([C@@H]2N3CCc4ccccc4[C@@H]3CN2S(=O)(=O)c2ccc(C)cc2)cc1OCC 20506971 NZOTUHXVRCITKY-LBNVMWSVSA-N 492.641 5.095 0 50 JKAA CCn1nc(C)c(CN2CCN(C(=O)c3ccc4c(c3)c(C)c(C)n4Cc3ccccc3)CC2)c1C 20615974 BOUXYRQHBJVOJD-UHFFFAOYSA-N 483.660 5.098 0 50 JKAA CCCN1CCC2(CC1)Oc1c(Cl)cc(Cl)cc1[C@H]1CC(c3ccc(OC)cc3)=NN12 25578394 LTFOHLYEYYOTAE-JOCHJYFZSA-N 460.405 5.748 0 50 JKAA O=C1[C@@H]2C(c3ccccc3)=C(c3ccccc3)[C@@H]2C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 95918524 MACHLCPQSPAGCK-DJKUEUEVSA-N 464.564 6.519 0 50 JKAA CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[C@@H]1O[C@@H]2Oc2c1cc(C(C)(C)C)cc2C(C)(C)C 100305551 ZADHSTZKZHCYRC-WMPKNSHKSA-N 450.663 8.375 0 50 JKAA COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6)coc5c43)c(=O)c2c1 253396345 BAEMYGPLUXXMIN-SFHVURJKSA-N 466.445 5.016 0 50 JKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3cc4ccccc4n(C)c3=O)C2=C1O 888089304 UITUSXFIXOXOKB-SANMLTNESA-N 494.595 5.389 0 50 JKAA COc1cc(CN(C(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)c2ccccn2)cc(OC)c1OC 1775975812 LNXBRHMLENNSND-UHFFFAOYSA-N 499.567 5.488 0 50 JKAA O=C(Nc1ccc(-n2cncn2)cc1)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl 1875272795 VLKXFVKHEYYEIQ-UHFFFAOYSA-N 474.735 6.664 0 50 JKAA FC(F)c1ccccc1-c1nc(-c2ccc3cc[nH]c3n2)n(-c2ccc(Br)cc2)n1 1875348678 YVOLYWLRTUYACN-UHFFFAOYSA-N 466.289 6.178 0 50 JKAA CC(C)[C@H]1CCc2nc(O)c(C(=O)Nc3ccc(CC(=O)Nc4ccccc4F)cc3)cc2C1 1875351700 FYCMABBNMKVIMX-SFHVURJKSA-N 461.537 5.121 0 50 JKAA COc1cc2c(cc1NC(=O)c1cc3n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N3)oc1ccccc12 918743 BCKNZUJAIUEAMY-ZHRRBRCNSA-N 496.445 6.297 0 50 JKAA COC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1 942456 XXSUETGQANFIHF-MKMNVTDBSA-N 451.906 5.366 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(Br)cc2)cc1 991678 MIFQPTRIMVQRLK-UHFFFAOYSA-N 491.341 5.350 0 50 JKAA CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(Cl)cc3)[C@H]2c2ccccc2OC)cc1 1123165 WYMOYZUIWFKBDD-DHIUTWEWSA-N 451.906 5.061 0 50 JKAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 1173270 PHRDANWBMJZDAA-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2Cl)oc1NCc1ccccc1 1548843 OQDBSIBPUZHILL-UHFFFAOYSA-N 459.354 6.093 0 50 JKAA Cn1c(SCc2ccc(Cl)cc2)nnc1-c1cccc(NC(=O)c2ccccc2Cl)c1 2189481 VHNMKMUDEOLNGI-UHFFFAOYSA-N 469.397 6.334 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3N2)cc1OC 2306554 KLFWGVNHEACOJP-AVRDEDQJSA-N 486.494 5.154 0 50 JKAA Fc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1 2509451 CPLSLZTVOXQSOP-PKTZIBPZSA-N 475.321 5.392 0 50 JKAA O=c1c2ccccc2nc(CSc2nnnn2C2CCCCC2)n1-c1c(Cl)cccc1Cl 2829082 GLRLJNQORUGSCE-UHFFFAOYSA-N 487.416 5.477 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 2849582 DPRVRRBIYRLYED-UHFFFAOYSA-N 464.631 5.258 0 50 JKAA COc1cc(NC(=S)NC(=O)c2cc(C)cc(C)c2)ccc1NC(=O)c1ccccc1Cl 2857855 BLZBMUGCAMABPH-UHFFFAOYSA-N 467.978 5.345 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)N1CCc2ccccc21 2862565 JQSFVKICNOXVQW-UHFFFAOYSA-N 495.435 5.982 0 50 JKAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(OC)cc2)c1 2874519 MMTYFAUDYZLHFA-UHFFFAOYSA-N 459.546 5.575 0 50 JKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1C(F)(F)F)CC[C@H](C(C)(C)C)C2 2994804 CAAMQYRWDJWMAV-ZDUSSCGKSA-N 452.542 6.519 0 50 JKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1C(F)(F)F)CC[C@@H](C(C)(C)C)C2 2994805 CAAMQYRWDJWMAV-CYBMUJFWSA-N 452.542 6.519 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)CCc2ccccc2)C(Cl)(Cl)Cl)c1 3019107 QHUQJPGXLXZMIF-GOSISDBHSA-N 458.842 5.035 0 50 JKAA Cc1cc(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2)nc(-c2ccccc2O)n1 4020660 DGSMQHHNOFLGPO-HSZRJFAPSA-N 485.385 6.276 0 50 JKAA Clc1ccc2c(c1)C1=C([C@@H](c3cccc(Br)c3)O2)[C@H](c2cccs2)N2NC=NC2=N1 9461766 MLOYHQQXEJGQJY-LEWJYISDSA-N 497.805 5.968 0 50 JKAA O=C(Cc1ccccc1)N1CCOc2c(cc(-c3cccnc3)cc2OCCc2cccs2)C1 11966573 IUNDRJNCPXNUTQ-UHFFFAOYSA-N 470.594 5.395 0 50 JKAA CC(=O)c1ccc(C(=O)N2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3C)CC2)cc1 12196409 FRMAEHRUTGWHHG-UHFFFAOYSA-N 476.580 5.736 0 50 JKAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C(=O)CCn2ccc(C)n2)C2CC2)c1 12244706 YCXLNATXMBFTFS-UHFFFAOYSA-N 486.641 5.719 0 50 JKAA CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1 12381523 MJFLCVQQBKZQJD-IBGZPJMESA-N 458.356 5.005 0 50 JKAA biogenic CSc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)cc1 14955438 KTMRWMBDFYXTCU-HHHXNRCGSA-N 459.659 5.399 0 50 JKAA c1ccc(CSc2nnc3c(n2)O[C@H](c2c[nH]nc2-c2ccccc2)Nc2ccccc2-3)cc1 15016595 MPRDLEXGFVWBQE-XMMPIXPASA-N 464.554 5.724 0 50 JKAA O=C(NC(NCCc1c[nH]c2ccccc12)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1 19848303 FNQIMTXSNVRASL-UHFFFAOYSA-N 463.809 5.204 0 50 JKAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(OC2CCCC2)cc1 20214184 BBDOXTNKVOCEFD-UHFFFAOYSA-N 471.026 5.348 0 50 JKAA Brc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccccc1)O2 25576928 WPYSAYANMIHQSO-AOYPEHQESA-N 455.355 6.845 0 50 JKAA CCCCn1c(=O)c(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c(O)c2ccccc21 100658511 ZPYOFCDUTWYWDD-UHFFFAOYSA-N 462.358 5.676 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 239121296 JRCQKDQMPZHPBB-WFDFDODZSA-N 450.494 5.043 0 50 JKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(-c4ccccc4)cc3)C(=O)[C@H]2C1 239338658 KXAGMQKLXZESBV-YGOYIFOWSA-N 453.538 5.541 0 50 JKAA CSc1cccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)c1 247813744 FBDNOLNTIRVIIM-SLSDLSHTSA-N 479.989 5.696 0 50 JKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2NC(=O)CSCc1ccccc1 254508300 HXLUCEVTSDTSOS-IVZDYNIQSA-N 455.708 5.808 0 50 JKAA COc1ccc2occ([C@@H]3C4=C(O)N(C(C)=O)CC4=Nc4cccc5c4c3cn5C(C)C)c(=O)c2c1 409414385 UVBRNVJXBYYUOG-XMMPIXPASA-N 483.524 5.187 0 50 JKAA COc1ccc([C@H]2[C@@H](c3nc(C4CCCC4)no3)CCC(=O)N2c2ccc(C)cc2)cc1OC 904356347 IOWVGXWYYXCQOC-OFVILXPXSA-N 461.562 5.705 0 50 JKAA Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O 1772572709 GYNMVDMBFKGCCR-QGZVFWFLSA-N 476.495 6.075 0 50 JKAA Cc1cc(Cn2c(-c3nnc(O)c4ccccc34)nnc2N2CC[C@@H](c3ccccc3C)C2)ccc1F 1875322153 KKJGIPPUEMMTBA-OAQYLSRUSA-N 494.574 5.392 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 2080792961 FASZIBYTQUHVDL-ZYPJDMPPSA-N 497.720 6.332 0 50 JKAA CCC(CC)n1ncc(C(=O)NC2(CN(C)C(=O)[C@@H]3C[C@H]3c3cccc(C(F)(F)F)c3)CC2)c1C 2325839597 YUFUVZSGCGKKDM-LEWJYISDSA-N 490.570 5.096 0 50 JKAA CN(CC(=O)NC(c1ccccc1)c1ccccc1)C(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1 2325860363 FBUQFAYMCMPYKZ-UHFFFAOYSA-N 474.564 5.208 0 50 JKAA O=C(Nc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Cl)c1ccco1 878179 VBGUJJKGBWYACH-CVQXOBEKSA-N 494.934 5.582 0 50 JKAA Cc1ccc2nc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Oc3ccccc3)sc2c1 1064508 DTOGYBMZCOOEEW-QFIPXVFZSA-N 470.554 5.424 0 50 JKAA O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)cc1 1067108 LWTJWERSQVEREZ-UHFFFAOYSA-N 458.370 5.301 0 50 JKAA O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1cccc(Cl)c1 1084447 CJICKHMZAZPUDZ-UHFFFAOYSA-N 457.946 5.354 0 50 JKAA COc1cc2c(O)cc(C(=O)OC(C)(C)C)c(-c3cc(OC)c(OC)c(OC)c3)c2cc1OC 1704070 IJFSYMFPIMKLTN-UHFFFAOYSA-N 470.518 5.211 0 50 JKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(I)c1 2059463 DERMAOGQFAWIFN-UHFFFAOYSA-N 470.335 6.129 0 50 JKAA CC(C)(C)NC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1 2191553 YALIPFXTGXTMIM-UHFFFAOYSA-N 496.945 6.737 0 50 JKAA O=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)Nc1cccc2ccccc12 2746168 XBTBBBQVGCRVDT-UHFFFAOYSA-N 489.604 6.106 0 50 JKAA CCCNC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 2838373 QSDUTMDAANAJOP-UHFFFAOYSA-N 456.995 5.184 0 50 JKAA O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc2cc(Br)ccc2oc1=O 2878765 KRRYMLZNSPKXOE-UHFFFAOYSA-N 461.724 5.585 0 50 JKAA Cc1cc(I)ccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 2895515 ZBFOUNYGFQQLMF-JTQLQIEISA-N 450.103 5.312 0 50 JKAA COc1ccc(C(=O)C[C@@H](C(C)C)[C@H](C=C(C)C)C(=O)c2ccc(OC)c(OC)c2)cc1OC 2996301 CRGBHQZSOMLJOL-VXKWHMMOSA-N 468.590 6.031 0 50 JKAA CCOC(=O)c1ccc2c(c1)N([C@H](CC)C(=O)Nc1ccccc1OC)C(=O)c1ccccc1S2 8609545 QMXFWFWSVDQUAR-HXUWFJFHSA-N 490.581 5.401 0 50 JKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc(OC)c(OC)c2OC)CC1 11933963 VPDMYLNJMHTRDQ-UHFFFAOYSA-N 495.538 5.119 0 50 JKAA Cc1ccc([C@H]2Cc3c(C(=O)N[C@H]4CCOC4)c(=O)cc(C)n3-c3ccc(Cl)cc3S2)s1 12331121 AIZVUMHWRSQZJK-KSFYIVLOSA-N 487.046 5.077 0 50 JKAA O=C(Nc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1CCc1ccccc1 12376342 VQWYGDWPFGCVHA-UHFFFAOYSA-N 478.636 6.423 0 50 JKAA COc1ccccc1CCC(=O)N(Cc1ccco1)Cc1cc2ccc(SC)cc2nc1N(C)C 14990360 KDZITKUUOZCLKF-UHFFFAOYSA-N 489.641 5.786 0 50 JKAA COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2Sc2ccccc2)CC1 16393619 CZMDMCFRPMVDFW-UHFFFAOYSA-N 496.654 5.194 0 50 JKAA O=S(=O)(c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1)N1CCCc2ccccc21 20533682 SIVMCJQKQCSHIJ-UHFFFAOYSA-N 458.008 5.290 0 50 JKAA COc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)cc3Cl)O2)[C@@H](c2ccc(F)cc2)N2N=CNC2=N1 25784084 DFXLKJFTZPVGGL-RPWUZVMVSA-N 495.341 5.945 0 50 JKAA CN(Cc1c(F)cccc1F)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 55091089 DJRCLTSMCFNYEH-UHFFFAOYSA-N 471.964 5.518 0 50 JKAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)cc3n2)c1 101254418 BFFVWENIELHMMY-GYCJOSAFSA-N 472.511 5.465 0 50 JKAA COc1ccc(Cl)cc1-c1cc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc(-n2cnnn2)c1 102487230 FFONPVNTOKEPMC-NLFFAJNJSA-N 465.985 5.032 0 50 JKAA CCOC(=O)c1cc(C(C)(C)C)nn1-c1ccc2c(c1)CCN(C(=O)OCc1ccccc1)C2 117819611 PKTGNDRQZUPXGG-UHFFFAOYSA-N 461.562 5.041 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4OC)Oc4ccc(Cl)cc4[C@H]3C2)cc1 239297199 DTBBEASNBQWAEZ-RLWLMLJZSA-N 480.948 5.617 0 50 JKAA COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1c1cccc(C)c1 242687491 UIXVZKQFYFTXHF-NYULUDCUSA-N 487.625 5.420 0 50 JKAA C[C@H](Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 248094608 MFEACPAEXDUKQS-PDOICOKGSA-N 487.735 5.873 0 50 JKAA COc1ccc(CN2CCC(N3CC(O)=C(c4nc(-c5ccccc5)cs4)C3=N)CC2)cc1OC 252540543 PLFXNNZGPFKGAI-UHFFFAOYSA-N 490.629 5.054 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@]2(O)C1 257348170 BXBNGJWUBFCBEZ-SRVPAOGXSA-N 456.711 7.096 0 50 JKAA O=C(CCc1nc(O)c2c3c(sc2n1)CCCC3)Nc1ccc(Oc2ccc(Cl)cc2)cc1 263617086 LZSLZOKEJCHXAA-UHFFFAOYSA-N 479.989 6.293 0 50 JKAA O=C(N[C@@H](C(=O)O[C@@H](C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 390832726 RTIIISRPBYSZGD-CLJLJLNGSA-N 464.521 5.081 0 50 JKAA Cn1c(C(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)cc2ccc(Cl)cc21 1775970613 AHDICHUEJOCYGK-OAQYLSRUSA-N 457.961 5.001 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 1775975504 BYFQIMLVZDLKRY-QZTJIDSGSA-N 460.382 6.641 0 50 JKAA Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3nnc(C(C)(C)c4ccccc4)s3)c12 1776004924 RZTFZXWABYWTHQ-UHFFFAOYSA-N 468.586 5.373 0 50 JKAA CCOc1ccccc1Oc1ccccc1C(=O)NCCc1cc(O)ccc1Br 1875335991 OHPYAXUFSXHQLZ-UHFFFAOYSA-N 456.336 5.318 0 50 JKAA CCCN(C(=O)CC12CCC(CC1)C2)C1CCN(c2ccc3c(n2)CC(C)(C)CC3=O)CC1 1875338313 SUHNSWOGULWWOE-UHFFFAOYSA-N 451.655 5.415 0 50 JKAA O=C(OCCC1C2CC3CC(C2)CC1C3)c1nn(-c2ccc(Cl)cc2C(F)(F)F)cc1O 1875342799 HKNJIPCDVXOEKM-UHFFFAOYSA-N 468.903 5.869 0 50 JKAA O=S(=O)(Cc1ccccc1Cl)N[C@H](c1cccc(Cl)c1)c1ccc(C(F)(F)F)cn1 1875342983 BQIMLUNZPHGJDQ-LJQANCHMSA-N 475.319 5.616 0 50 JKAA Cc1cccc(C(=O)c2c(NC(=O)c3ccc4c(c3)NC(=O)CC4)sc3c2CC[C@H](C)C3)c1 2325862051 HROOTGGLROLRMM-INIZCTEOSA-N 458.583 5.549 0 50 JKAA COc1cc(NC(=O)c2cc3ccccc3c(Br)c2OC)c(OC)cc1Cl 1064721 SHOQCVWRFPQQED-UHFFFAOYSA-N 450.716 5.534 0 50 JKAA Cc1cccc(-n2c(S[C@H](C)C(=O)N3CCCCC3)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 1127652 FKCXSLMFXIXPTB-QGZVFWFLSA-N 497.686 5.100 0 50 JKAA Cc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 1138884 ZJTGQPKJUOLUJD-UHFFFAOYSA-N 463.386 5.131 0 50 JKAA O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1sc2ccccc2c1Cl 1833324 BMJQABAVQSKQGJ-UHFFFAOYSA-N 475.303 7.547 0 50 JKAA O=C(COc1ccccc1)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 1859653 NQSVCEIWWOIILM-UHFFFAOYSA-N 453.976 5.509 0 50 JKAA O=C(c1cccc2ccccc12)N(Cc1ccc(Br)cc1)c1cccc(Cl)c1 2066222 ZVDINLWLJLXCJW-UHFFFAOYSA-N 450.763 7.103 0 50 JKAA Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(F)c(Cl)c2)c1 2093379 QTUDHRZVJVDCLJ-UHFFFAOYSA-N 466.969 5.690 0 50 JKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1 2111429 AYGLYVCTJBQFPU-UHFFFAOYSA-N 462.637 7.429 0 50 JKAA CCOc1ccc(-c2cc(C(=O)Nc3cccc(Br)c3)c3cc(C)ccc3n2)cc1 2113149 PNIWALNZGMUTFE-UHFFFAOYSA-N 461.359 6.624 0 50 JKAA COc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1COc1cccc(Cl)c1Cl 2114463 PATQELDZLDCIER-UHFFFAOYSA-N 473.381 6.751 0 50 JKAA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cccc2ccccc12 2320219 FSCXMALZXQBQPY-UHFFFAOYSA-N 455.564 5.949 0 50 JKAA O=C(c1ccc(Oc2ccccc2)cc1)c1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1 2496514 NWJVKSITTJQWCG-UHFFFAOYSA-N 470.524 7.733 0 50 JKAA in-vitro CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)sc(C)c1C 2746808 KWIVTGJUXWKKHV-UHFFFAOYSA-N 490.581 6.026 0 50 JKAA CCn1nc(C)c(CN(C)C(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)c1C 2793320 QKZMMPILBVTXNC-UHFFFAOYSA-N 496.946 5.235 0 50 JKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 2891017 CFBDTZWQHFUEDL-KRWDZBQOSA-N 488.968 5.311 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1Cl 2979171 RNFQHAHDOZENBU-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA COc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1c1ccc(Br)cc1 4011956 QPFDKWOKJBCDAS-OAQYLSRUSA-N 486.207 6.576 0 50 JKAA Oc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)c1 6028400 JTVSGRFYVCXWNC-UHFFFAOYSA-N 464.568 8.450 0 50 JKAA biogenic,in-vivo CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1 9892063 LYBFXOJZBDFYQG-UHFFFAOYSA-N 459.571 6.109 0 50 JKAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)c1cncs1 11910448 HDXAHDMPPNVEMW-UHFFFAOYSA-N 475.570 5.074 0 50 JKAA Cc1cc(=O)c(C(=O)NC[C@H]2CCCO2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 11910974 OLKORPCFGCJTSK-UTKZUKDTSA-N 487.046 5.159 0 50 JKAA CC[C@@H](NC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1)c1cccs1 11913321 QXFYSABUBRUBAT-AREMUKBSSA-N 479.665 5.498 0 50 JKAA COc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)C2CC2)cc1OCCc1ccccn1 12156990 KJIWEFBWQKYIDU-UHFFFAOYSA-N 492.619 6.035 0 50 JKAA Brc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 12194485 YCFRDBYHNWLJNY-AOYPEHQESA-N 455.355 6.845 0 50 JKAA Cc1sc2nc(SCc3c(Cl)cccc3Cl)n(CCCN3CCOCC3)c(=O)c2c1C 20343348 RYIWKEFKLIXSGR-UHFFFAOYSA-N 498.501 5.396 0 50 JKAA N=c1n(CCCOc2ccc(Br)cc2)c2ccccc2n1CCc1ccccc1 20500382 ZJJFILPIZGDSDS-UHFFFAOYSA-N 450.380 5.397 0 50 JKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3ccc(Br)cc3)cc(C(F)F)c12 20615161 CQMNCKSMTSWVIQ-UHFFFAOYSA-N 460.297 7.050 0 50 JKAA O=C(O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCO 25723210 WCQMLLWIWAAQRG-UHFFFAOYSA-N 498.789 8.749 0 50 JKAA Brc1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cc1 117644267 JYAVHXABZQYLTH-UHFFFAOYSA-N 450.379 8.739 0 50 JKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 169975337 QOKNZFVYTDUEMM-UHFFFAOYSA-N 467.399 5.525 0 50 JKAA C[C@H](OC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)cc1)C(=O)c1ccccc1 226453884 PBFCRSFCJUQJSF-MHBOXNGFSA-N 481.548 5.188 0 50 JKAA COc1ccc(C2=C(Sc3cccc(C(F)(F)F)c3)c3ccc(OC)cc3[S@@]2=O)cc1 247947349 KDMSACVVPBXINL-HKBQPEDESA-N 462.514 6.462 0 50 JKAA CC(=O)OC[C@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 252441383 SYAZYBRDBNTORM-FIAXYYAJSA-N 498.704 6.759 0 50 JKAA O=C(Nc1cccnc1SC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(-c2ccccc2)cc1 253414752 YMBAISMJGDAEQT-AZGAKELHSA-N 457.643 6.358 0 50 JKAA biogenic CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 253609846 FPBODWXATDKICU-KVXBDEDVSA-N 484.809 9.520 0 50 JKAA CC(C)c1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1 254403055 SBDJBSCAMUHVMW-CYFREDJKSA-N 490.596 6.438 0 50 JKAA biogenic CC(=O)N1CC2=C(C1=O)[C@@H](c1ccccc1Br)c1cn(C(C)C)c3cccc(c13)N2 263586600 WBNPQKZMSFDKRU-NRFANRHFSA-N 464.363 5.185 0 50 JKAA biogenic Cc1nc(-c2cccs2)ccc1C(=O)Nc1ccc2c(c1)N(C(=O)Cc1ccccc1)CC2 1875336558 HCBHDVLCZFSOSH-UHFFFAOYSA-N 453.567 5.503 0 50 JKAA C[C@H](NCCOc1c(Br)cccc1Br)c1ccc(NC(=O)C2CC2)cc1 2325860897 YIMDFXIZWXYRGD-ZDUSSCGKSA-N 482.216 5.290 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccc(OC)c(OC)c2)sc(C)c1-c1ccc(Cl)cc1 668926 SICVUMJCYRSEBB-UHFFFAOYSA-N 459.951 5.362 0 50 JKAA Cc1cccc(-n2c(S[C@@H](C)C(=O)N3CCCCC3)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 1127650 FKCXSLMFXIXPTB-KRWDZBQOSA-N 497.686 5.100 0 50 JKAA Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)C(C)C)c1 1130337 XEGIZSUMYKVYSQ-HSZRJFAPSA-N 479.650 5.105 0 50 JKAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N1 1159654 QVIHHRVCFCPYBR-SANMLTNESA-N 482.515 5.050 0 50 JKAA O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCOc1ccccc1Br 1795176 HYXYXCWNUAKFEE-UHFFFAOYSA-N 469.766 5.949 0 50 JKAA COc1ccc(-c2csc(-c3cc4cc(Br)cc(Br)c4oc3=O)n2)cc1 1820753 KOHPUJHFQVIPED-UHFFFAOYSA-N 493.176 6.117 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3n2)cc1C 2105320 CLHTUPNBRSLCQC-UHFFFAOYSA-N 488.431 7.809 0 50 JKAA Cc1cccc(-n2c(COc3ccc(C(C)(C)C)cc3)nnc2SCC(=O)Nc2ccccc2)c1 2507649 GLGBDEYZOWTMGE-UHFFFAOYSA-N 486.641 6.183 0 50 JKAA CCC(=O)c1ccc(Br)cc1NN1c2cc(Br)ccc2C(=O)[C@]1(C)OC 2963978 YYRVMFISLRQZHL-IBGZPJMESA-N 482.172 5.197 0 50 JKAA biogenic O=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 3765124 LEFWABNJQKEMQJ-RPOCDWGESA-N 491.341 5.113 0 50 JKAA CCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OCc1ccccc1)Nc1ccccc1-2 9601930 LIJPDGCCDRCFEE-XMMPIXPASA-N 472.570 5.741 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@@H]4CCCN5CCCC[C@H]45)c3n2)cc1 12461952 CEBFMSUINKFTEF-GHTZIAJQSA-N 472.511 5.145 0 50 JKAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1 13946300 KIOHLGDMDVAKHQ-UHFFFAOYSA-N 471.645 5.502 0 50 JKAA COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(C(=O)Cc1ccsc1)C2 14993979 UNXVBXAZRVJBHY-UHFFFAOYSA-N 474.582 5.253 0 50 JKAA CCc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)c2c1 20213204 UJQLITSSGZRZDA-UHFFFAOYSA-N 477.992 5.290 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 39942006 UDXDFWBZZQHDRO-ZUYYYKSGSA-N 468.766 8.596 0 50 JKAA O=C(O)C[C@@H](Cc1cccc(Br)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 169748336 DZMCYXYXRITKHK-GOSISDBHSA-N 480.358 5.374 0 50 JKAA Cc1ccc(-c2ccc(OC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)cc3)c(C)c2)cc1 239310508 IMVRINWBGBJPJH-OXXFDUNKSA-N 489.571 5.747 0 50 JKAA CN1C[C@H](c2ccc(Cl)c(Cl)c2)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 247722664 BTWLIFRLOVAGRN-YKQNXRHISA-N 479.363 5.132 0 50 JKAA CC(C)[C@@]12CO[C@@]3(O1)[C@H]([C@@H](C)C2)[C@]1(C)CC[C@]24C[C@]25CC[C@H](O)C(C)(C)[C@@H]5CC[C@@H]4[C@]1(C)[C@H]3O 257347748 SUGCQRXFUUJLDY-MHYQRSAXSA-N 472.710 5.545 0 50 JKAA O=C1C[C@H](c2cc3ccccc3nc2O)c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263585948 OCIVQTMLXQDUMG-QGZVFWFLSA-N 453.425 5.294 0 50 JKAA biogenic CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)Nc2ccc(C)cc2)cc1F 1775974629 YFCYKNHHDKTWDB-PKTZIBPZSA-N 455.533 6.128 0 50 JKAA CCOC(=O)Nc1sc(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)nc1-c1ccc(C)cc1 1857798834 CTSGXKMHEOITNA-ROUUACIJSA-N 455.967 6.083 0 50 JKAA Cc1nc(COc2ccc(F)cc2)sc1C(=O)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1 1875257177 TUFMEFVYVSETJM-UHFFFAOYSA-N 493.438 5.595 0 50 JKAA COc1ccc2cc([C@H](C)c3nc(Cn4cccn4)nn3-c3ccc(OC)c(Cl)c3)ccc2c1 1875347722 DHMXLBBBBMLSMM-KRWDZBQOSA-N 473.964 5.488 0 50 JKAA O=C(NCc1ccc(Oc2ccc(F)c(F)c2)cc1C(F)(F)F)[C@H](O)c1ccc(F)cc1 2325873543 KYHSLYKXJVCCSH-HXUWFJFHSA-N 455.354 5.265 0 50 JKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc5ccccc5o4)ccc3o2)c(Cl)c1 678972 AYBKAWHIEQTTNL-UHFFFAOYSA-N 461.930 6.330 0 50 JKAA CC(C)CNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 681659 JLYKZZQUGSHSPX-QWHCGFSZSA-N 479.728 5.345 0 50 JKAA O=C(CSc1nnc(COc2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccc(Cl)cc1 702814 QFRBTXDGDZIBPS-UHFFFAOYSA-N 479.945 5.203 0 50 JKAA O=C(NC1CCCCC1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865802 VABLPEKIDHQYBJ-WCQYABFASA-N 477.350 5.430 0 50 JKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(Br)c3)n2C)cc1 1074686 GMLNEXAECGZBMC-CQSZACIVSA-N 475.412 5.011 0 50 JKAA O=C(CSc1nnc(COc2cccc3cccnc23)n1-c1ccccc1)c1ccc(F)cc1 1123686 VKSOCFHQVIWZLK-UHFFFAOYSA-N 470.529 5.509 0 50 JKAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COc1ccc(Cl)cc1Cl 1125200 DSJUCAFSJREXAQ-UHFFFAOYSA-N 475.328 5.280 0 50 JKAA Cc1ccccc1N1C(=O)NC(=O)[C@](CCc2ccccn2)(Cc2c(Cl)cccc2Cl)C1=O 1128945 AYGFEUPBGIRWGP-VWLOTQADSA-N 482.367 5.142 0 50 JKAA COc1ccccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccccc1 1143755 JEAKKNMTZUIUQH-UHFFFAOYSA-N 472.566 5.196 0 50 JKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 1146269 XRXPREZIMCIKEL-UHFFFAOYSA-N 464.308 7.017 0 50 JKAA COc1cc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc(OC)c1OC 1165495 WRMKKPCGARQORO-UHFFFAOYSA-N 492.347 5.154 0 50 JKAA CC(=O)c1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)c1 1229008 JXFFFOAFLJPWBV-HMAPJEAMSA-N 463.331 5.061 0 50 JKAA Cc1cccc(-c2cc(C(=O)Nc3nc(-c4ccc(C(C)C)cc4)c(C)s3)c3ccccc3n2)c1 2738047 IHKSGFHEHTVLBN-UHFFFAOYSA-N 477.633 8.018 0 50 JKAA O=C(Oc1ccc(OC(=O)C(c2ccccc2)c2ccccc2)cc1)C(c1ccccc1)c1ccccc1 2749056 VDSQPDKUINJBTK-UHFFFAOYSA-N 498.578 7.162 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)NC[C@H]3CCCO3)c3cc(Br)ccc3n2)cc1 2789148 SEAHYSBYZTYJDI-HXUWFJFHSA-N 467.407 5.916 0 50 JKAA Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)o1 2796617 VGTWNONCHFDJRA-UHFFFAOYSA-N 470.356 6.279 0 50 JKAA C[C@]12C(=O)N(c3ccc(C(=O)NCc4ccccc4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 2818737 FYQPNPNFZFGUIS-DYIGVOLASA-N 498.582 5.403 0 50 JKAA CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccc(OC)cc1 2841032 AHXFZVIXRIXOJJ-UHFFFAOYSA-N 471.797 5.665 0 50 JKAA COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 2887270 QLHCXTWWCAARDY-UHFFFAOYSA-N 486.977 5.105 0 50 JKAA O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1CCCOc1ccccc1F 2946670 RHYLLVKYCLBAME-UHFFFAOYSA-N 453.311 5.434 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3ccc(O)cc3)nnc2SCc2cccc(Cl)c2)c1 12040540 ODWWCDJQNFCEJP-UHFFFAOYSA-N 481.021 5.559 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc3cccnc23)CC1 12149347 VFWSJBWPUREKQN-MUUNZHRXSA-N 485.603 5.871 0 50 JKAA CN1CCC[C@@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(C(=O)c2ccccn2)C3)C1 12150138 ZNTOCGWHQGSSLO-HXUWFJFHSA-N 492.019 5.157 0 50 JKAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc3ccccc3o2)CC1 12218912 DLRFKNWGARYGHX-VWLOTQADSA-N 467.569 5.064 0 50 JKAA O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(F)cc1 12278435 AZPHKRFRLHSKQU-RPBOFIJWSA-N 470.560 5.198 0 50 JKAA CC(=O)Nc1ccc(CN2CCC(c3nc(C(F)(F)F)ncc3-c3cccc(F)c3)CC2)cc1 12511423 YLLZJPWMNDCVKK-UHFFFAOYSA-N 472.486 5.640 0 50 JKAA CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)N[C@@H](C)c1ccccc1 14090980 DZCKLOPVNJTQJM-INIZCTEOSA-N 493.460 5.586 0 50 JKAA Cc1ccsc1CN1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 14954450 WIDOBXWKEOWWHT-SANMLTNESA-N 459.659 5.580 0 50 JKAA C[C@@H](CCN1CCC(O)(c2ccc3oc(C(=O)N4CCCCC4)cc3c2)CC1)c1ccccc1 14989225 DTXHEWHVFFLTJZ-QFIPXVFZSA-N 460.618 5.536 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@@H](C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1 15446425 WPCUPMFUJBWUFE-MHECFPHRSA-N 494.588 5.016 0 50 JKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Br)cc2)cc1 17445233 JCFYJVDTIWYNAV-IFMALSPDSA-N 474.185 6.998 0 50 JKAA Clc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)c(Cl)c1 19880954 XLCPZOFJOIXYQS-RBBKRZOGSA-N 464.179 7.543 0 50 JKAA CCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(SC)cc2nc1N1CCCC1 20119298 PKXHCZPXRYYZFN-UHFFFAOYSA-N 463.603 5.224 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCCCCC3)c3cc(Br)ccc3n2)cc1 20176966 XXRHEOXZPFFPHZ-UHFFFAOYSA-N 453.380 6.079 0 50 JKAA CC(=O)c1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3=C(c2ccccc2)c2ccccc2)c1 169296144 DUMKXWXOBPSKLC-LSGCGUROSA-N 463.533 5.463 0 50 JKAA CCOc1cccc2c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)N1N=C(c3cccs3)C[C@@H]21 169685667 JFUHRMJWIJPZFV-BVZFJXPGSA-N 466.559 5.415 0 50 JKAA N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1CCc1nc(-c2ccco2)no1 252550318 SIICCEIQFNBXQC-UHFFFAOYSA-N 498.362 5.020 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(OCc3ccccn3)cc1)c1cn(C(C)C)c3cccc(c13)N2 263584864 BQBSHIRZAAELMU-MHZLTWQESA-N 492.579 5.396 0 50 JKAA biogenic O=S(=O)(Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1)c1ccc(F)cc1 263639973 QOXMFOWJPNEBKS-UHFFFAOYSA-N 469.847 5.613 0 50 JKAA CC(C)Cc1cc(N2CCC3(CC2)C[C@H](C)N(C(=O)[C@@H]2CC[C@@H]4CCCC[C@@H]4C2)C3)ncn1 1875336662 JHPYJOIXPBQVPK-CJRSTVEYSA-N 452.687 5.489 0 50 JKAA COC(=O)[C@](C)(NC(=O)[C@H](c1ccccc1)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 1875347074 QEYQEZLXZXDFEN-ZJSXRUAMSA-N 476.787 5.983 0 50 JKAA CN1CCCN(C(=O)[C@@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2ccc(Cl)c(F)c2)c2cc(Cl)ccc21 1875347488 VSIIMEKZTDDYOD-UZUQRXQVSA-N 492.422 5.694 0 50 JKAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C 628884 RSMREFBBHSRKAX-UHFFFAOYSA-N 485.584 5.045 0 50 JKAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 637829 BKNUVXKXOOCEGP-UHFFFAOYSA-N 464.345 5.614 0 50 JKAA CCOC(=O)c1sc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)OCC)c1C 647754 RAMWOUIWVHPANM-UHFFFAOYSA-N 451.953 5.530 0 50 JKAA COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3OC)cc2s1 680595 HNLBHOWJCJMMDN-UHFFFAOYSA-N 479.583 5.297 0 50 JKAA COc1cc(OC)cc(C(=O)c2ccc(C(=O)NCCc3nc(-c4ccccc4)cs3)cc2)c1 720362 IOTNBXVGXMNUNF-UHFFFAOYSA-N 472.566 5.031 0 50 JKAA Cc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1 1064115 JEAVOBKTPLPTAS-UHFFFAOYSA-N 466.628 5.324 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccc(C)cc1 1124955 UAUDTIYYOATFJD-UHFFFAOYSA-N 459.413 5.384 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 1745514 NNUZCGMDDIHVIK-UHFFFAOYSA-N 488.653 5.566 0 50 JKAA biogenic C[C@@H](CNC(=O)c1sc2ccccc2c1Cl)NC(=O)c1sc2ccccc2c1Cl 2131915 CMGYIJZUOBXGEK-NSHDSACASA-N 463.411 5.971 0 50 JKAA COc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2-c2ccc(Cl)cc2)cc1 2261214 REUJXSKDUPHGOD-UHFFFAOYSA-N 476.816 7.195 0 50 JKAA CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc(OC)cc2)c2ccccc2)C[C@@H]1C 2273292 HLIBWYZVFMRSJC-RBISFHTESA-N 470.613 6.789 0 50 JKAA COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)c3cccc(C)c3n2)cc1 2318116 KMXPXJGAGIMGAJ-UHFFFAOYSA-N 480.347 6.565 0 50 JKAA CC(C)(C)c1ccc(C(=O)N[C@H](Nc2cccc(Cl)c2Cl)C(Cl)(Cl)Cl)cc1 2678297 WOONZLWZDPCLEI-KRWDZBQOSA-N 468.639 6.829 0 50 JKAA Brc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)o1 2874339 LYTTVBVLNKSLTK-LJQANCHMSA-N 467.348 5.690 0 50 JKAA O=C(NC(=S)Nc1ccccc1Br)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 2879940 KJMQIDVPNNDTFM-UHFFFAOYSA-N 470.175 6.143 0 50 JKAA C[C@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 2900166 ZNNNCQQLEYKADQ-INIZCTEOSA-N 463.386 5.066 0 50 JKAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CC[C@@H](C)C3)c1 2996547 HIUQJHUFOHKTID-OAHLLOKOSA-N 450.560 5.395 0 50 JKAA C[C@H]1CN(C(=O)C(C(=O)N2C[C@H](C)c3ccccc32)C23CC4CC(CC(C4)C2)C3)c2ccccc21 4031173 ZNHBSNNVAAYVRS-XJXJQHKYSA-N 468.641 6.120 0 50 JKAA Cn1c(CC(=O)Nc2ccc(OC(F)(F)Cl)cc2)c(Sc2ccccc2)c2ccccc21 8846821 PVOLEJDPYUWFBN-UHFFFAOYSA-N 472.944 6.679 0 50 JKAA COCc1ccc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@@H]3CCCO3)CC2)o1 11782873 RCMWTNBZRILFHA-QFIPXVFZSA-N 488.698 5.249 0 50 JKAA CC(=O)c1ccccc1C(=O)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12040225 XHTMTYAYMJWMKG-WJOKGBTCSA-N 491.587 5.790 0 50 JKAA O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1nc(-c2cccs2)cs1 12375699 MVJFUZRFWZSHEP-UHFFFAOYSA-N 477.592 5.944 0 50 JKAA CCCCCCOc1cccc(NC(=O)c2ccc(C(=O)c3cc(OC)ccc3OC)cc2)c1 12419779 CMCMMYUYHDQKJA-UHFFFAOYSA-N 461.558 6.146 0 50 JKAA CCn1nc(C)c(CN2CCC(c3nc(C(F)(F)F)ncc3-c3cccc(F)c3)CC2)c1C 15066708 WUNUOQKKKXBQML-UHFFFAOYSA-N 461.507 5.514 0 50 JKAA CCc1cc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C[C@H]2CCCO2)cs1 20191892 NBQHNLCFIFAXJA-OAHLLOKOSA-N 497.473 5.786 0 50 JKAA Cc1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)c(C)c1 100721611 DARHRRKLYKFAEK-LEAFIULHSA-N 477.516 5.375 0 50 JKAA Cc1oc2cc3oc(=O)c(CC(=O)NC[C@H]4CC[C@@H](C(=O)O)CC4)c(C)c3cc2c1-c1ccccc1 217463899 SRPFLAWELYPLTR-KESTWPANSA-N 487.552 5.373 0 50 JKAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccccc1N1CC[C@@H](Cc3ccccc3)C[C@H]12 247991098 ASZCJUYKRBATFE-DETITRACSA-N 470.016 6.133 0 50 JKAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)cc3C)CC2=O)cc1 334163253 XYNUSRTXBZVBCJ-ISKFKSNPSA-N 499.611 5.012 0 50 JKAA COc1ccc(-c2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccccc3)s2)cc1OC 1775964988 PCBGUJJUFJPMKB-UHFFFAOYSA-N 450.947 6.400 0 50 JKAA Cc1ccc(NC(=O)c2cc(O)ccc2Cl)cc1S(=O)(=O)Nc1cccc(Cl)c1 1875332578 ZFYYSXDWBRRAJE-UHFFFAOYSA-N 451.331 5.061 0 50 JKAA COC(=O)c1cccnc1NCC1(C)CCC(NC(=O)c2ccccc2CC(C)(C)C)CC1 1875338255 QWBJTMGHMNSYEU-UHFFFAOYSA-N 451.611 5.248 0 50 JKAA c1ccc(CN2CCC[C@@H]2CNc2nc(-c3ccsc3)nc3scc(-c4ccccc4)c23)cc1 1875339551 OHIHUTXSXAQAMF-HSZRJFAPSA-N 482.678 7.163 0 50 JKAA COc1ccc(-c2oc3c(c2CC(=O)NCc2cccc4[nH]ccc24)c(=O)oc2ccccc23)cc1 2049251996 KTDMMXHJWYBHHW-UHFFFAOYSA-N 478.504 5.555 0 50 JKAA O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 1073472 UPNSLGZGJCMFTE-UHFFFAOYSA-N 456.933 5.439 0 50 JKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)cc1OC 1074059 OLCIESYECCVSDV-HNNXBMFYSA-N 492.373 5.568 0 50 JKAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1F 1152275 PAOHXLBHDQVPNT-UHFFFAOYSA-N 486.874 5.332 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(Br)cc2)cc1 1168268 WAEVIGWLVQIBKA-UHFFFAOYSA-N 487.419 5.208 0 50 JKAA CCCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1770159 KCNITOXRSYINNR-QGZVFWFLSA-N 461.308 5.458 0 50 JKAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1cccc(Br)c1 2246835 JKYDPAJFCJAIFP-UHFFFAOYSA-N 490.375 5.624 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCC(N4CCN(c5ccccc5OC)CC4)CC3)ccc21 2784753 USXGAOAOPOKNPA-UHFFFAOYSA-N 482.672 5.610 0 50 JKAA CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5c(Br)cnn5C)nc4c23)C1 2798108 HWWSFYDNEHEVKE-LLVKDONJSA-N 459.417 5.043 0 50 JKAA CC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 2805874 BWNGNANOVJWOPQ-UHFFFAOYSA-N 459.958 5.885 0 50 JKAA COc1ccccc1NC(=O)CSc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 2843797 CSNJIUIJOBLGFB-UHFFFAOYSA-N 458.547 5.098 0 50 JKAA CCOc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccccn2)cc1 2865796 LVXHQXVUABGQOB-UHFFFAOYSA-N 457.386 6.327 0 50 JKAA COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)cc1 2869852 YVIFVLCBBHORJV-UHFFFAOYSA-N 487.559 6.934 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc4ccccc34)cc2)c(C)c1 2994385 VLGGIIOPMNWDDS-GZTJUZNOSA-N 456.567 5.909 0 50 JKAA O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 4195747 JROZBVPBTMTIPB-UHFFFAOYSA-N 496.493 5.382 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 6025550 OHBCNLITKBKKTA-CQSZACIVSA-N 465.358 5.200 0 50 JKAA COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCCC4)c3C)C2)cc(OC)c1OC 9559826 NVKTZAVWMRSXAG-QGZVFWFLSA-N 469.578 5.531 0 50 JKAA COc1ccccc1OC1CCN(C2CCN(c3cccc(NC(=O)CC4CCCC4)c3)CC2)CC1 12212057 IDKFFJPQQZCLIB-UHFFFAOYSA-N 491.676 5.726 0 50 JKAA O=C(c1ccccn1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 14997617 NYEYOCJSQPWBIP-HSZRJFAPSA-N 478.976 5.385 0 50 JKAA O=C1C[C@@H](C(=O)N2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c2ccccc21 15002121 GGODPXZXPSDWGQ-WIOPSUGQSA-N 474.564 5.282 0 50 JKAA CCn1c(Cc2ccc(Cl)cc2)nnc1SCc1csc(-c2ccc(Cl)cc2)n1 20214845 YRTDPLISNZVAKQ-UHFFFAOYSA-N 461.443 6.611 0 50 JKAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NS(=O)(=O)c1ccc(Br)s1 20294359 BUJFIKXOHWUPTI-UHFFFAOYSA-N 495.251 5.480 0 50 JKAA C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 35902488 KTEIFNKAUNYNJU-LBPRGKRZSA-N 450.345 5.038 0 50 JKAA aggregator,biogenic,in-vitro O=C(c1cccs1)[C@H](C(=O)C(F)(F)F)[C@H](Nc1ccc2ccccc2c1)c1ccccc1 100544163 AANPADBWYJHSEW-FGZHOGPDSA-N 453.485 6.685 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccccc1 239297053 DQRWNVQUCUAZIB-QGUIKEBJSA-N 464.627 7.825 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4cc(OC)c(OC)cc4OC)Oc4ccccc4[C@H]3C2)cc1Cl 248379826 OBTAUIXREBEHBA-ZBLYBZFDSA-N 494.975 6.007 0 50 JKAA COc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1S(=O)(=O)c1ccccc1C 328598544 MVLBNJUSBUQGSG-NRFANRHFSA-N 485.403 5.306 0 50 JKAA COc1cccc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)c1 1857525541 FZLYZYQGEJXUFV-DCKTXUDZSA-N 497.720 6.041 0 50 JKAA COc1ccc(C(=O)Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC)cc1OC1CCN(C)CC1 1875357834 YNINQEHQVZJDAE-UHFFFAOYSA-N 482.665 6.024 0 50 JKAA COc1ccc(-c2noc(CSc3nnc(-c4cccs4)n3-c3ccccc3)n2)cc1OC 1065964 WFJHFPSEXBBOGZ-UHFFFAOYSA-N 477.571 5.355 0 50 JKAA Cc1cc(Br)c(NC(=O)CSc2nnc(CSCc3ccccc3)n2C)cc1C 1111885 BRVRBOQEEIIXNB-UHFFFAOYSA-N 491.480 5.359 0 50 JKAA CCCCCCc1cc2c3c(c(=O)oc2cc1OCc1cc2c(cc1Cl)OCO2)CCC3 2287719 CAICKKPQWYJVTJ-UHFFFAOYSA-N 454.950 6.366 0 50 JKAA O=C(CCSCCSCCC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1 2520640 ZFGYCONKUQYZPB-UHFFFAOYSA-N 458.648 7.305 0 50 JKAA O=C(CSc1nnc(Cc2cccc(C(F)(F)F)c2)n1-c1ccccc1)NCc1ccccc1 2838895 CJINKRHICMRWBR-UHFFFAOYSA-N 482.531 5.285 0 50 JKAA Cc1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C(N)=O)c1-c1ccccc1 2867817 SLVNBTYYCKNCFD-UHFFFAOYSA-N 463.562 6.290 0 50 JKAA COc1ccc(CSc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1Br 2878034 MVVQUDWLUSMNOD-UHFFFAOYSA-N 468.376 5.703 0 50 JKAA CC(=O)c1cccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)c1 2886341 FSZHYMSHUBYXET-UHFFFAOYSA-N 477.369 5.030 0 50 JKAA O=C(Nc1ccc(Cc2ccc(NC(=O)C(F)(F)F)c(Cl)c2)cc1Cl)C(F)(F)F 2897239 XOAPUMLLYZSBIT-UHFFFAOYSA-N 459.173 5.586 0 50 JKAA Cc1cccc(-c2nc3c(cnn3-c3ccccc3)c(=O)n2-c2ccc(Br)cc2)c1 2969558 MNJDBHHGQPLUDS-UHFFFAOYSA-N 457.331 5.309 0 50 JKAA COc1ccc(Cl)cc1C(=O)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 2971267 GRXPYKYHBHSKDG-UHFFFAOYSA-N 468.765 6.105 0 50 JKAA Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3cccc(Br)c3)ccc2o1 2982374 WACHSBWWRLDASG-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA CCOC(=O)c1c(N[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 3066912 FHCJOIMDMJCBBD-FQEVSTJZSA-N 489.852 5.650 0 50 JKAA O=C1Nc2ccc(Cl)c3c2[C@@]1(CCCCN1CC=C(c2ccc(Cl)cc2)CC1)CCC3 3992516 SBTRHJHOLCAPFT-AREMUKBSSA-N 455.429 6.479 0 50 JKAA in-vitro COc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)[C@@H](c3cc4ccc(C)cc4nc3Cl)C2)cc1 4257244 VYFSTDYFKYRZHS-RUZDIDTESA-N 490.390 6.850 0 50 JKAA CC(C)Cn1c(/C=C(/OC(=O)c2ccccc2Cl)c2ccccc2Cl)nc2ccccc21 4418751 IXKYBFFTAPHDMS-BUVRLJJBSA-N 465.380 7.354 0 50 JKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 9635973 ZDHQKWWNRUXTMW-UHFFFAOYSA-N 472.422 6.705 0 50 JKAA O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H](c2ccccc2F)N1c1ccc(Cl)cc1 9678976 DZYJPFFYEUFHCG-JOCHJYFZSA-N 482.740 6.382 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2cc([C@H](C)CC)ccc2O)cc(OCC)c1OCC 9836776 OHHSZCVKZSGXIH-OAHLLOKOSA-N 460.596 5.229 0 50 JKAA CN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1 12246043 GEWOXPMCGXNQOG-LJAQVGFWSA-N 479.628 5.067 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1 12861276 SLKGEFFILYBNJD-UHFFFAOYSA-N 496.032 6.273 0 50 JKAA O=C(NCCc1ccc(F)cc1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4)CC3)ccc2o1 14992678 DRCAFDAPWWHVBQ-UHFFFAOYSA-N 490.550 5.167 0 50 JKAA CCCC[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18180119 IJZQTFPZNGBCLN-YPDFRVAJSA-N 482.555 5.215 0 50 JKAA O=c1c2c3c(sc2ncn1CCc1c[nH]c2ccccc12)C[C@H](NCc1cccc(F)c1F)CC3 20452432 HUWOEWLDNSQYNO-GOSISDBHSA-N 490.579 5.107 0 50 JKAA Nc1c(C(=O)Nc2nnc(-c3ccccc3)s2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 20530276 WAYUIMJKUSJLFU-UHFFFAOYSA-N 497.527 6.335 0 50 JKAA CCCC[C@H](CC)C[Si](C[C@@H](CC)CCCC)(C[C@@H](CC)CCCC)C[C@H](CC)CCCC 169818798 LUWIGHUDKAFTPP-RTNMLALUSA-N 480.982 12.301 0 50 JKAA C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@@H]3C=C12 253488012 VLZRPLWEPPNQPC-CFUVXLCISA-N 462.556 5.142 0 50 JKAA CCC[C@@H](c1ccccc1)c1nc(-c2cccc(S(C)(=O)=O)c2)nn1CCC(F)(F)F 1875347730 DMJKJTIXKDYCCI-IBGZPJMESA-N 451.514 5.233 0 50 JKAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3c(Cl)cccc3Cl)cc2)c1C 656293 VWRFWLSJQXVKQP-ZHACJKMWSA-N 466.346 5.051 0 50 JKAA Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(Cl)cc1Cl 1146955 JVXQVLQHZTUUFO-UHFFFAOYSA-N 462.189 5.827 0 50 JKAA COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3c(F)cccc3Cl)cc12 1843531 CLWLPRMOCXMTDE-UHFFFAOYSA-N 471.706 5.678 0 50 JKAA biogenic COc1cccc(NC(=S)NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)c1 2777137 GILSNOYOUDLEGU-UHFFFAOYSA-N 471.582 5.824 0 50 JKAA CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1 2876381 NVOPYXRIWZDOIL-UHFFFAOYSA-N 469.825 6.040 0 50 JKAA CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccc(Br)cc1-2 2977638 BFMQAAAUWYLSAB-KRWDZBQOSA-N 495.786 5.284 0 50 JKAA O=C(CCC(F)(F)F)N1CCC[C@@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 11841595 RQZKLUWTAYRFKB-QGZVFWFLSA-N 458.459 5.393 0 50 JKAA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)c1[nH]c3ccc(Cl)cc3c1C)C2 12130271 OXCZPAXZCSPPMN-UHFFFAOYSA-N 479.005 5.023 0 50 JKAA COc1cccc(-c2nc3cc4c(cc3cc2CN(C(=O)Cc2ccsc2)C2CC2)CCC4)c1OC 12162082 HLFJESIYSREPPL-UHFFFAOYSA-N 498.648 6.203 0 50 JKAA O=C(/C=C/c1cccs1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@@H]1CCCO1 14953025 QTIIQJSMCCUEJP-BYUVYSIJSA-N 451.563 5.687 0 50 JKAA COc1ccc(CN(C(=O)c2ccc(NC(C)=O)cc2)C2CCCC2)cc1OCc1cccs1 14988949 WBLRAQXARYCSII-UHFFFAOYSA-N 478.614 5.879 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1Br)O2 19881054 FZHYSUUOLZKSHD-IRLDBZIGSA-N 474.185 6.998 0 50 JKAA COc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4cc(C)ccc4C)c3n2)cc1OC 20615378 JHQDMRSYELFUEQ-UHFFFAOYSA-N 469.513 5.682 0 50 JKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2ccn(Cc3ccc(Br)cc3)n2)cc1 20616905 UMAGEVAGJXNALV-UHFFFAOYSA-N 481.350 5.130 0 50 JKAA CC(=O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)O)c1 169693838 DUMKXWXOBPSKLC-KBJUPQRZSA-N 463.533 5.463 0 50 JKAA CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccc(OCC(=O)N3CCc4ccccc43)cc21 226075015 FARNFWNKYHPKMJ-UHFFFAOYSA-N 452.554 5.497 0 50 JKAA CC[C@@H](C)c1ccc([C@@H](CC)NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 229877656 JAJAKRKUJBFAGW-VZDTWDOCSA-N 499.497 6.117 0 50 JKAA CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccccc1)[C@@]21C(=O)Nc2ccccc21 229983655 XWVYRVUODLHGCT-UCDUTVGFSA-N 490.603 5.665 0 50 JKAA CCOc1ccc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)ccc2c1 231426605 JGCMBAQKOVHDLY-UHFFFAOYSA-N 465.402 5.056 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Br)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 239274918 AXQZWZUFIOVBQJ-QPPBQGQZSA-N 497.776 5.864 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccncc2)cc1OC 239412366 SPGJNNZCDMVHTI-CVDCTZTESA-N 466.335 5.104 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4[C@@]3(O)C=C[C@@]2(O)C1 257347950 ZVLCARRIKFQCGO-QFINSSNESA-N 472.710 6.067 0 50 JKAA O=C1C[C@H](c2coc3ccc(Cl)cc3c2=O)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415557 PFFTWHXTDVVUMK-SFHVURJKSA-N 472.903 6.063 0 50 JKAA Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(NC(=O)c3ccccc3)s2)cc1F 1857799865 JPVLHLZASJVXHX-UHFFFAOYSA-N 455.518 5.758 0 50 JKAA O=C(N1CC[C@@H](C(F)(F)F)C2(CCOCC2)C1)C1(Oc2ccc(Cl)cc2)CCCCC1 1875347314 TXOUQESHPGXUCO-LJQANCHMSA-N 459.936 5.629 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(Cl)cc2)cc1 633453 ZNQINRQGNALDLV-UHFFFAOYSA-N 495.004 5.726 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1Br 817527 SCCBZXNKSCSLDT-UHFFFAOYSA-N 473.754 6.006 0 50 JKAA COc1cc(NC(=O)c2cccc3c(Br)cccc23)ccc1NC(=O)c1ccco1 1217922 NRUPYZMQZWVMLU-UHFFFAOYSA-N 465.303 5.709 0 50 JKAA CCc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](c2ccccc2)C3)cs1 2105152 BPEQYFWSSODNAJ-KRWDZBQOSA-N 453.629 6.462 0 50 JKAA Cc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 2318428 ZWMISJRFNWFKQD-UHFFFAOYSA-N 465.372 5.432 0 50 JKAA O=C(Nc1ccccc1Sc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 2802334 GSLXTWVVANNBNJ-SFHVURJKSA-N 470.591 5.016 0 50 JKAA Cc1cc2nc(-c3ccc(Cl)c(NC(=O)c4cc(Br)ccc4Cl)c3)oc2cc1C 2811326 WGTMHVNHWWVJJP-UHFFFAOYSA-N 490.184 7.433 0 50 JKAA CCOc1ccc(-c2nc(N(C(=O)C3CCCCC3)c3ccccc3OC)sc2C)cc1 2838773 NHWHMQGCEUFCKQ-UHFFFAOYSA-N 450.604 6.771 0 50 JKAA CN(c1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)cc1)S(=O)(=O)c1ccccc1 2856026 UYYOJULOVUEBMM-UHFFFAOYSA-N 479.783 5.180 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C 3964583 RIXNFYQZWDGQAE-DFHVBEEKSA-N 498.748 7.804 0 50 JKAA biogenic,in-vitro Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@@H](C(=O)NCc2ccc(Cl)cc2)C1 8597736 MXHDFRPGNGNUON-LJQANCHMSA-N 458.389 5.485 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[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 8680004 MIJYXULNPSFWEK-JZQYXDLISA-N 456.711 7.234 0 50 JKAA biogenic,in-vitro C/C=C(\C)CN1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)N(C)Cc1cc2ccccc2s1 11910283 OBLNQISDLMJXJJ-VKVGTGNFSA-N 490.698 5.937 0 50 JKAA COc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(-c3ccc(C)cc3)cc2)cc1OC 12097161 YMBBORZCLUVQJH-UHFFFAOYSA-N 452.554 5.917 0 50 JKAA CC[C@H](NC(=O)CC[C@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1)c1nc2cc(C)ccc2[nH]1 12150436 GWTKZQYNYFEZNF-YUDQIZAISA-N 498.627 5.272 0 50 JKAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCC45CC6CC(CC(C6)C4)C5)c3N2)c1 12371560 YFWJUZHJKYULTD-APZAGKFZSA-N 488.554 5.498 0 50 JKAA COc1ccc(OC)c(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@@H]2CCCO2)c1 14953010 TWXVUDXYLWQRDA-DEOSSOPVSA-N 481.614 5.208 0 50 JKAA Cc1c(C(=O)N2CCc3c([nH]c4ccccc34)C2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 14968607 IJKNYHWSLGDJKF-UHFFFAOYSA-N 497.580 5.020 0 50 JKAA O=c1c2c3c(sc2ncn1Cc1cc2ccccc2s1)C[C@@H](NCc1ccccc1F)CC3 14978380 JOVWAGKDKAQNSP-SFHVURJKSA-N 475.614 5.507 0 50 JKAA COCc1ccc(CN2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)o1 14993571 ZVEIQIWFIVFWHL-PMERELPUSA-N 469.581 5.686 0 50 JKAA CN(C)c1nc2cc(F)ccc2cc1CN(Cc1ccco1)C(=O)C(c1ccccc1)c1ccccc1 19838007 DDUOFUBUQHIAFN-UHFFFAOYSA-N 493.582 6.394 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cccc(Cl)c2)cc1 239402664 QXIWDZXAPXEWQI-GMAHTHKFSA-N 459.760 6.898 0 50 JKAA Cc1ccc(C2=NN3[C@H](c4ccc(OCc5ccc(F)cc5)cc4)Oc4ccccc4[C@H]3C2)cc1 245241457 FAEXPSOJVKFAKI-DGPALRBDSA-N 464.540 6.955 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(OC(C)=O)C1 257347433 HWGLLOQQLAABPK-HQYZMUOLSA-N 496.732 7.587 0 50 JKAA Cc1nc(N2CC[C@H](C3CC3)[C@H]2CNC(=O)C23CCC(CC2)CC3)c2c(C)c(C)sc2n1 1875337074 RZLWVQSNYQHSFA-AIPGSSSHSA-N 452.668 5.308 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCCN1C(=O)c1cc(O)nc2ccc(Cl)cc12 1875340638 LHXKWUZJPUKLIK-IBGZPJMESA-N 478.763 5.534 0 50 JKAA Cc1c(-c2ccccc2)c(=O)oc2cc(O[C@H](C)c3nnc(-c4ccc5ccccc5c4)o3)ccc12 1875351824 KMQBKZZVTJOYSS-LJQANCHMSA-N 474.516 7.112 0 50 JKAA C[C@H]1C[C@H](C)CCN1C(=O)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3 647419 RXPRFRZRQQBNDY-OLZOCXBDSA-N 462.903 5.428 0 50 JKAA CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OC(C)=O)cc12 653404 PLUCUIPGCPBWEW-UHFFFAOYSA-N 462.365 5.335 0 50 JKAA biogenic O=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)Nc1ccc(F)c(F)c1 718126 KZPQGVCBAUKQTI-UHFFFAOYSA-N 475.524 5.231 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1cc2ccccc2o1 1065882 RSUHTTOEGMXVCK-UHFFFAOYSA-N 465.962 5.362 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2cc(C)cc(C)c2)cc1OC 1127027 OBNSVWBFGTYOMB-UHFFFAOYSA-N 496.629 5.080 0 50 JKAA Cc1ccc(C(=O)COc2ccccc2N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1C 1153297 ZMYCQIBEUZBBPP-UHFFFAOYSA-N 454.309 5.673 0 50 JKAA COc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Br)c1OCc1ccccc1 1193765 IWDSLWPDRZOKQM-BOPFTXTBSA-N 470.344 5.443 0 50 JKAA O=c1oc2c(Br)cc(Br)cc2cc1-c1nc(-c2ccccc2)cs1 2197362 KVMULZOWJAUPJR-UHFFFAOYSA-N 463.150 6.109 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccc(Cl)cc23)cc1 2349230 JYKWWEUSUMDYLO-UHFFFAOYSA-N 494.772 6.666 0 50 JKAA CCOC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 2735423 GUUTYHPPWUKZQX-UIAACRFSSA-N 453.991 6.472 0 50 JKAA CCc1c(C)sc2ncn3nc(-c4ccc(COc5ccc(Br)cc5)o4)nc3c12 2808905 NFSKYIAXRSQGQJ-UHFFFAOYSA-N 469.364 5.811 0 50 JKAA CCc1sc(N(C(=O)C2CCCCC2)c2ccc(OC)c(OC)c2)nc1-c1ccccc1 2838816 VTCIHRDCAFWDNX-UHFFFAOYSA-N 450.604 6.635 0 50 JKAA CCOc1cc(-c2nc(-c3ccc(-c4ccccc4)nc3OC)no2)cc(OCC)c1OCC 2851728 KLIFRTLFGSRNRI-UHFFFAOYSA-N 461.518 5.670 0 50 JKAA CCOc1ccc(CCNC(=O)c2ccc(-c3nc(COc4ccc(C)cc4)c(C)o3)cc2)cc1 8605295 KDHQDUWWYTXFDT-UHFFFAOYSA-N 470.569 5.909 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 9312662 UHQIKHFOPZVVEE-UHFFFAOYSA-N 469.393 6.541 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1cccc(C)c1C 9861274 JUBSMTJXWGXTTB-NDEPHWFRSA-N 468.553 6.251 0 50 JKAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCCc1ccccc1C(F)(F)F 12039513 RAFUJWAERCEQIQ-AREMUKBSSA-N 468.519 5.189 0 50 JKAA CO[C@@H](C(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1)c1ccccc1 12151267 ZIAGJJZMSUOPDN-AREMUKBSSA-N 487.531 5.122 0 50 JKAA CCOC(=O)c1ccc(Nc2nc3cc(Cl)c(Cl)cc3nc2-n2nc(C)cc2C)cc1 12411084 DJXJSHGDFVZVRY-UHFFFAOYSA-N 456.333 5.659 0 50 JKAA O=C(c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12)N1CCN(Cc2ccccc2)CC1 13641385 CNXBBAZLMOZAAD-UHFFFAOYSA-N 464.525 5.108 0 50 JKAA COc1ccc2c(c1)c(/C=C/c1nc3ccccc3c(=O)n1-c1ccc(Cl)cc1)c(C)n2C 16399339 HBSKKOFRBOTEOS-FYWRMAATSA-N 455.945 6.018 0 50 JKAA Cc1ccc(C(=O)Nc2cc(C(=O)N3CCCC[C@@H]3C)cc(C(=O)N3CCCC[C@H]3C)c2)cc1 16425843 IUBFMFRZPKGOGE-OYRHEFFESA-N 461.606 5.277 0 50 JKAA COc1cccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)c1 16448198 MVEUSVMPRPUJPI-UHFFFAOYSA-N 481.371 5.132 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(C/C(Cl)=C/c1ccccc1)CC2 16672148 FFXQRXCUJCICKW-GCPBHNERSA-N 454.397 6.585 0 50 JKAA COc1ccc(C(=O)c2sc(-c3ccccc3C)nc2-c2ccc(OC)c(OC)c2)cc1OC 20605988 BVPUNCRYSOGPHQ-UHFFFAOYSA-N 475.566 6.051 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(Br)o1)CC2 22023302 KJTHVBZGGYGFQZ-JOCHJYFZSA-N 462.771 5.860 0 50 JKAA C[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](c4ccccc4)CC[C@H]3C2=O)c1)C(=O)c1ccccc1 226452847 MOYAGNGTQRBWKQ-VCSRXXJTSA-N 481.548 5.188 0 50 JKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@@]12C 253612733 IQWDZXKZGAIZNS-AHOPAHISSA-N 483.737 6.578 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccsc1)CC(=O)O3 254410697 XRHQUVWGGSCSKX-KXBFYZLASA-N 454.544 5.377 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]4[C@@]34CC[C@]2(C1)O4 257350461 XQOKXGRKPAHQGL-BJUKRSBKSA-N 456.711 7.481 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(-c2cccc(C(F)(F)F)c2)[n+](C)c2ccccc21 1772574287 SEQMOATXHAQCSW-UTSGNWPNSA-N 473.559 6.156 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)NCCc2ccccc2)cc1F 1775965092 CRNLGKWKTUCXLR-BJKOFHAPSA-N 469.560 5.540 0 50 JKAA Cc1ccc(-c2cc(C(=O)N(Cc3ccco3)Cc3ccc(Cl)cc3Cl)no2)cc1C 1775965193 LYSUTJXYWPCNRM-UHFFFAOYSA-N 455.341 6.701 0 50 JKAA COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)Cc1ccc(Br)cc1 668989 ICDYBPHWOQAXKP-UHFFFAOYSA-N 490.375 5.163 0 50 JKAA Cc1ccccc1NC(=O)c1cc(SCCS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 754689 ZKTUOXGRJHJERA-UHFFFAOYSA-N 480.438 6.120 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CCC(=O)OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1 1124552 USHNYMSAWFCFHH-UHFFFAOYSA-N 485.989 5.084 0 50 JKAA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cc(Cl)c(OC(C)C)c(Cl)c2)NC(=S)N1 1126657 CJCKXIWTSYGULO-SFHVURJKSA-N 468.381 5.351 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c3ccccc3n2)cc1 1201006 BXVRKBNRGUBUCK-UHFFFAOYSA-N 471.988 5.916 0 50 JKAA CCCCCCc1cc2c3c(c(=O)oc2cc1OCC(=O)c1ccc2ccccc2c1)CCCC3 1902744 OFAASWIAWFIYPH-UHFFFAOYSA-N 468.593 7.210 0 50 JKAA O=C(Nc1nnc(C2CC2)s1)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12 2782484 CZPIKNIWHGMZGL-UHFFFAOYSA-N 480.475 5.550 0 50 JKAA Clc1ccccc1OCc1cccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)c1 2800063 KLIIOMBYRMGWFQ-UHFFFAOYSA-N 452.905 5.363 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccccc2-c2ccccc2)sc(C(=O)N(C)C)c1C 2856740 NIGPZPRRJAHARQ-UHFFFAOYSA-N 453.589 5.021 0 50 JKAA O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 2876339 SHSAQGZTENGXPR-UHFFFAOYSA-N 494.576 6.163 0 50 JKAA CCOC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C(=O)Nc2cccc(Cl)c2)c1C 2879926 CPICMVYEHLVTFO-UHFFFAOYSA-N 486.977 5.329 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OCc1ccccc1)Nc1ccccc1-2 3460810 FESCSIJOKQYLFD-RUZDIDTESA-N 486.597 6.131 0 50 JKAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(OCC(C)C)cc1 3619261 PFDQFCGKFCBWME-CEUNXORHSA-N 495.623 5.641 0 50 JKAA COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)C2CCCCC2)c1 3959548 PTDFLQVUMCFYRH-DYUKIBRESA-N 479.620 7.157 0 50 JKAA O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)c(F)c3)nc2c1 3959835 LKBXWNYXDMSFQU-ONNFQVAWSA-N 495.304 5.675 0 50 JKAA in-vitro O=C(NC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 8444996 ILXNQDLKTRNVFE-XIFUBMHXSA-N 478.946 5.895 0 50 JKAA COc1ccc([C@H]2[C@@H](C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C2CCCCC2)cc1 9776118 JENKZPZRFLLTTE-SVBPBHIXSA-N 469.585 5.651 0 50 JKAA Cc1c(C(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3cscn3)c2)[nH]c2ccc(Cl)cc12 12279668 CEHIKZWPUMTTOY-MRXNPFEDSA-N 483.037 5.416 0 50 JKAA CSc1ccc2cc(CN(Cc3ccco3)C(=O)c3cccc4ccccc34)c(N(C)C)nc2c1 15000701 AIZMOWYWNKOKTC-UHFFFAOYSA-N 481.621 6.612 0 50 JKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(-c2ccc(Br)cc2)o1 15723410 YYPPRESMCKYEKA-UHFFFAOYSA-N 475.298 6.475 0 50 JKAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1 16293665 YRGPBKRLGYLKHS-UHFFFAOYSA-N 499.998 6.123 0 50 JKAA CCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1CC2 19893170 QKVCVVOYWQFGNS-UHFFFAOYSA-N 490.692 5.242 0 50 JKAA biogenic CC(C)Oc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2cc(Cl)ccc2OC(C)C)CC1 19908761 MBIQEGDFNIJVJT-UHFFFAOYSA-N 479.404 5.166 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)sc2c1CC[C@@H](C)C2 20562768 IDYNMDALSFXGGN-CYBMUJFWSA-N 475.039 5.367 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1cc(OC)c3c(c1)OCO3)CC2 22023169 WEFDOHHYRSNNRC-RUZDIDTESA-N 467.949 5.242 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O 31440820 ZZTYPLSBNNGEIS-XXFBQJKYSA-N 472.710 6.204 0 50 JKAA biogenic,in-vitro Fc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 39959718 IABYHYAFBACYMQ-HXUWFJFHSA-N 474.413 7.673 0 50 JKAA O=C(CSc1nc2ccccc2s1)N1N=C(c2ccco2)C[C@@H]1c1ccc(Cl)cc1 43198641 ZRTVMGBTBFHDCC-GOSISDBHSA-N 453.976 6.013 0 50 JKAA C[Si](C)(c1ccccc1)c1c(Cl)c(Cl)c([Si](C)(C)c2ccccc2)c(Cl)c1Cl 169818102 YATKZJKXTZKMPS-UHFFFAOYSA-N 484.402 5.945 0 50 JKAA CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 239339030 LPIIKOGITYMZCS-SEIRJHJZSA-N 477.582 5.819 0 50 JKAA Cc1ccccc1-c1cc(C(=O)Nc2nnc(C(C)(C)c3ccccc3)s2)c2cnn(C(C)C)c2n1 1776005066 ZPTXDGYNDUUOQV-UHFFFAOYSA-N 496.640 6.417 0 50 JKAA CCc1ccccc1[C@@H](CNC(=O)C/C=C/c1cccc(F)c1)NC(=O)c1ccccc1SC 2325877181 LNGWQXNWUJFOSR-VMQHTIDMSA-N 476.617 5.801 0 50 JKAA CCC1(CC)CCc2nc(NC(=O)C(=O)N3CCC(c4c[nH]c5ccc(F)cc45)CC3)sc2C1 2325879527 YIQFEVLRLVXYHQ-UHFFFAOYSA-N 482.625 5.403 0 50 JKAA CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccco2)C(C(=O)OC(C)C)=C(C)N1 628878 RWQLJMNLKDYGRC-UHFFFAOYSA-N 489.572 5.270 0 50 JKAA Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(Br)s3)c3cc(Cl)ccc32)cc1 1109687 JVRCHLSYYWMWKH-JOCHJYFZSA-N 490.806 5.480 0 50 JKAA CCOc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 1122824 RACSBSIWJHBMFM-HSZRJFAPSA-N 479.891 5.435 0 50 JKAA CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(OC)cc1 1142202 JMVXXPSUZAEYEM-UHFFFAOYSA-N 454.596 5.048 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC[C@@H](C)C2 1215127 NMKHVSIYJTWQAI-QGZVFWFLSA-N 464.587 5.541 0 50 JKAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Br)c1 2389072 KGNRGFVZQISFCT-JOCHJYFZSA-N 466.331 5.504 0 50 JKAA COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)c1cc(Cl)ccc1OC 2761716 HCQHMCXERWTPDN-UHFFFAOYSA-N 451.931 6.269 0 50 JKAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 2805745 SUSWUTDLYGKPPI-UHFFFAOYSA-N 489.984 5.859 0 50 JKAA Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(F)cc4Cl)ccc3O)nc2c1 2840893 IGFJYQOJLRGKJZ-UHFFFAOYSA-N 455.898 5.428 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1cccc(C)c1 2841622 DZPSZXCKMMPPAO-UHFFFAOYSA-N 455.798 5.964 0 50 JKAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc1 2865688 LVSNGROENOYARK-UHFFFAOYSA-N 495.651 5.891 0 50 JKAA Cc1cccc(C(C)C)c1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 2871941 HEHCYMYQESDJGQ-DEOSSOPVSA-N 466.578 5.012 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2Cl)C3=O)cc1 2984320 MBRWINSTSVQJLB-AWEZNQCLSA-N 482.319 5.531 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@@H](C(C)(C)C)C2 2985942 JQHPENLYLULXBJ-OAHLLOKOSA-N 468.644 6.474 0 50 JKAA CCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OCC)CCC3)cc1OC 4289792 BAZQUXMJFOJRPA-WYMLVPIESA-N 457.592 5.643 0 50 JKAA Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 6430432 DUUKDLSTHMSEOH-UHFFFAOYSA-N 473.886 5.294 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc(OCC)c1OCC 9011830 MWLZNDKGBQOKBR-UHFFFAOYSA-N 471.604 5.133 0 50 JKAA Cc1nc(C(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@H]3CCOC3)C2)cs1 12282471 SHTOBDXBJFQDMN-IBGZPJMESA-N 492.622 5.536 0 50 JKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN[C@@H](c2ccc(Br)cc2)C1 13633297 DYNSEPALXQHVBU-HXUWFJFHSA-N 478.777 6.050 0 50 JKAA O=C(Nc1cccc(O)c1)c1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1 13881515 MHMFCDDYAXSOHF-UHFFFAOYSA-N 452.466 5.262 0 50 JKAA O=C(Nc1sc2c(c1C(=O)N1CCN(Cc3ccccc3)CC1)CCCCC2)c1ccccc1F 19772278 CDDIMHFKWZCJOF-UHFFFAOYSA-N 491.632 5.366 0 50 JKAA Cc1ccc(C)c(N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c1 19879006 NVTCVPKHXBSQCM-MRXNPFEDSA-N 497.591 5.446 0 50 JKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2Cl)cc1 33634693 QSYACYUWZQHUCP-UNMCSNQZSA-N 474.185 6.998 0 50 JKAA COc1ccc(-c2ccc(-c3cn(C(=O)N4CCCC[C@@H]4Cc4ccccc4)nn3)cc2)cc1 95910955 OUPCOAXNGFVFJZ-RUZDIDTESA-N 452.558 5.686 0 50 JKAA CC(C)(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 256030398 WVLWZZCFWILNRA-BYBRNZAOSA-N 498.623 5.301 0 50 JKAA CC(C)(C)OC(=O)N1CCCC[C@@H](N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)C1 685950018 YYRXHSVSNOWYMM-LJQANCHMSA-N 494.588 5.112 0 50 JKAA Cc1ccc(N2C(=O)C[C@H](C(=O)O[C@@H]3CCc4c(Cl)cc(Cl)cc43)[C@@H]2c2cccs2)cc1 1875347774 XCDBYKWJVXBXHZ-XZDHIHRUSA-N 486.420 6.688 0 50 JKAA CCc1cc(-c2nc(-c3ccc(N4CCC(O)CC4)cc3)nn2[C@H](C)c2ccncc2)sc1C 1875348821 DFLNSMRZDUZMFF-GOSISDBHSA-N 473.646 5.510 0 50 JKAA Cc1cnc(C(=O)N2CCN(C(=O)c3cc4ccccc4cc3F)C[C@@H]3CCCC[C@@H]32)cc1C 2325871248 DMMCJFWQEWHART-NVQXNPDNSA-N 459.565 5.148 0 50 JKAA COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1OC 1076755 UIPRAHALMQGRCD-UHFFFAOYSA-N 474.966 5.027 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)c(Cl)c3N2)cc1 1215168 WROHYMPRAIAMCT-PKOBYXMFSA-N 490.913 5.798 0 50 JKAA Nc1c(-c2ccc(Cl)cc2)cnc2nc(Sc3ncc(C(F)(F)F)cc3Cl)nn12 1393127 TWOBFHXZXDHKRG-UHFFFAOYSA-N 457.268 5.245 0 50 JKAA COc1cccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)c1 1829420 IREPBWPPGUBBCQ-UHFFFAOYSA-N 476.623 5.618 0 50 JKAA O=C(O)[C@@H](Sc1nc2ccccc2nc1S[C@H](C(=O)O)c1ccccc1)c1ccccc1 1908971 GEZJUJLDFZZQPG-PMACEKPBSA-N 462.552 5.466 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(Br)c3)c2)cc1 2053256 ZLSLNZRFSAAAKM-UHFFFAOYSA-N 451.364 6.251 0 50 JKAA Cc1ccc(-c2nc3cc(NC(=O)c4ccccc4I)ccc3o2)cc1C 2214439 PECVUYTUUJLWRN-UHFFFAOYSA-N 468.294 5.969 0 50 JKAA COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)c(Cl)cc2Cl)cc1 2835600 KIXOMGXFDBIYBK-UHFFFAOYSA-N 481.357 5.064 0 50 JKAA CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2ccccc2I)c1 2844162 JRFZIXPBIIEVJR-UHFFFAOYSA-N 488.778 5.075 0 50 JKAA COc1ccccc1NC(=O)[C@@H]1CC12CCN(Cc1ccc(OCc3ccccc3)cc1)CC2 12042755 LOIGQGCIDLBEEX-VWLOTQADSA-N 456.586 5.515 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc3cccnc23)CC1 12149346 VFWSJBWPUREKQN-NDEPHWFRSA-N 485.603 5.871 0 50 JKAA CCC(CC)C(=O)N1CCC(n2c(-c3ccc(OC)c(OC)c3)nc3cc(F)ccc32)CC1 12242233 VSJNPZRTXDSQRW-UHFFFAOYSA-N 453.558 5.459 0 50 JKAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cc1OC 12332537 UDNLJXSXPGOMGE-XMMPIXPASA-N 496.648 5.500 0 50 JKAA Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)CC2=CCCCC2)CC1 12454906 PBFNTAYTUAISLH-UHFFFAOYSA-N 452.602 6.111 0 50 JKAA CC(C)=CCC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 13330706 XSLKAKROJKMHIT-WIUKAADNSA-N 470.694 6.291 0 50 JKAA biogenic,in-vitro O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 13896598 SEAWOWVNVJOENS-UHFFFAOYSA-N 474.607 6.032 0 50 JKAA COc1ccc(-c2csc(-n3nc(-c4ccc(OC)cc4)c(C)c3-c3ccc(OC)cc3)n2)cc1 13960663 FPVOXYJUOCMPQY-UHFFFAOYSA-N 483.593 6.664 0 50 JKAA CC(C)(C)OC(=O)NCCCC[C@@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 14632604 CVSRIVMKVMATII-IBGZPJMESA-N 496.604 5.454 0 50 JKAA in-vitro COC(=O)c1c(NC(C)=O)c2cc(NCc3ccc(C)cc3)cnc2n1CCc1c[nH]c2ccccc12 14731329 RCOPMZYMQKWVPI-UHFFFAOYSA-N 495.583 5.426 0 50 JKAA CN(C)c1nc2cc(F)ccc2cc1CN(Cc1ccco1)C(=O)c1cc(-c2ccccc2)no1 19112455 FLBVQNGNRIVQHC-UHFFFAOYSA-N 470.504 5.531 0 50 JKAA C[C@@]1(c2ccncc2)Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 19912998 DZKBQHXPOBVWSY-AHWVRZQESA-N 470.370 6.414 0 50 JKAA COc1ccc(CN2CCN(S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)CC2)cc1 20550073 ROYJCWNIIDNJBV-UHFFFAOYSA-N 472.695 5.572 0 50 JKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2cc(C)n(Cc3cccc(Cl)c3)n2)cc1 20616336 JTIQLZFASZUWJX-UHFFFAOYSA-N 450.926 5.329 0 50 JKAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 25558740 OQASNFYMODGQDL-GGXMVOPNSA-N 464.952 6.760 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](C1CCCCC1)O2 36372929 GEENFNFPCNHBDI-AZGAKELHSA-N 451.397 7.597 0 50 JKAA CCCc1c(OCCCCOc2ccc(Sc3ccc(C(=O)O)cc3)cc2)ccc(C(C)=O)c1O 38323904 CSUXZOYQKIKPDR-UHFFFAOYSA-N 494.609 6.635 0 50 JKAA C[C@H](c1cc(-c2ccccc2)[nH]n1)N(C)[C@@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 42484234 DFEFDKCUGTWGAL-YLJYHZDGSA-N 480.996 5.033 0 50 JKAA c1ccc(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(N2CCCCC2)c1 86012764 FPQYIRBFZLNVLL-UHFFFAOYSA-N 461.674 7.722 0 50 JKAA CN1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1 100798339 FDVSOQRNTAPCHB-YHBQERECSA-N 482.632 5.204 0 50 JKAA in-vitro COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3cccc(Cl)c3)C2)c1 170615619 PPXSWTSJTQPTAM-LJQANCHMSA-N 489.753 5.704 0 50 JKAA CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229996721 AHVAHEGIIFNXEB-ISJGIBHGSA-N 476.960 5.570 0 50 JKAA BrC1(Br)[C@H]2C[C@]34C[C@H]5[C@@H](C[C@]3(C[C@@H]21)C4)C5(Br)Br 254490335 ITMYIVSHJWDBNE-XBJGVBRDSA-N 489.871 5.415 0 50 JKAA CN(C(=O)[C@@H]1C[C@]12CCc1cc(Br)ccc12)[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 1875346826 NNPPCWWICFODAF-GNKBHMEESA-N 498.823 6.694 0 50 JKAA Cc1sc(-c2ccccc2)nc1-c1nc(CCN(C)C)nn1-c1ccc(Cl)c(C(F)(F)F)c1 1875348433 QKWPHXQOXWEYCC-UHFFFAOYSA-N 491.970 6.143 0 50 JKAA CC[C@H](C)Cc1nc(-c2cnn3c(C(F)F)cc(C)nc23)n(-c2ccc(OCC(F)(F)F)cc2)n1 1875348884 GEHVMRYTASAXEX-ZDUSSCGKSA-N 494.468 5.753 0 50 JKAA O=C(Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2)c1ccc([C@H]2CC2(Cl)Cl)cc1 1050930 KSBYDXZIKBSNIU-LJQANCHMSA-N 468.336 5.602 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1sc2ccccc2c1Cl 1109569 TYLDCTAQZTZVCZ-UHFFFAOYSA-N 465.962 5.362 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 1135228 TVLODUMEXQMEAL-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA O=C(Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)C(c1ccccc1)c1ccccc1 1801261 FMXNQIZCWZMJIS-UHFFFAOYSA-N 453.394 6.811 0 50 JKAA COC(=O)c1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1 2087053 SYWXRDZSTJJJOQ-JOCHJYFZSA-N 490.972 5.774 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)COc3ccccc3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 2182416 YQRYXSOSEQDNEY-SFHVURJKSA-N 492.641 6.178 0 50 JKAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 2858305 HGYPYSNBKMOVQQ-UHFFFAOYSA-N 498.648 6.766 0 50 JKAA aggregator Cc1cccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 2873622 OUSNDLQEOOGTNO-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2Cl)CCCCC3)cc1 2967905 RNNIHGKASIKCGC-UHFFFAOYSA-N 469.006 6.113 0 50 JKAA CCSc1nnc2c(n1)O[C@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccc(Br)cc1-2 2977637 BFMQAAAUWYLSAB-QGZVFWFLSA-N 495.786 5.284 0 50 JKAA CSc1ccc(Cl)cc1C(=O)Nc1ccccc1NC(=O)c1cc(Cl)ccc1SC 3106275 SNMKBBJDTJNISZ-UHFFFAOYSA-N 477.438 6.942 0 50 JKAA COC1=C(OCc2ccccc2)CC(CCC(=O)c2ccc(OC)c(OCc3ccccc3)c2)=C1 3132336 PWSPTAQHIGHJFT-UHFFFAOYSA-N 470.565 6.642 0 50 JKAA COc1ccc(C(=O)Nc2ccc(Oc3ncnc4scc(-c5ccccc5)c34)cc2)cc1OC 8433005 GJTMJLWOKNJEQP-UHFFFAOYSA-N 483.549 6.420 0 50 JKAA Clc1ccc(CN2CCC(CNc3ncnc4onc(-c5ccc(Cl)cc5)c34)CC2)cc1 8603663 CEBQGAWALVBGDD-UHFFFAOYSA-N 468.388 5.916 0 50 JKAA COC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(OC(F)(F)F)cc1 12417479 NBXXDPMOBHFJDL-UHFFFAOYSA-N 491.506 5.067 0 50 JKAA Cc1ccc(C(=O)NC[C@H](C)Oc2cccc(CN3CC=C(c4ccc(F)cc4)CC3)c2)s1 12452574 YQEOUMUPSZTUCI-IBGZPJMESA-N 464.606 5.682 0 50 JKAA COc1cc(CNc2nc(C)c(-c3ccn(-c4ccc(F)cc4)n3)s2)cc(OC)c1OC 12455363 WDUJZVPHELWSLO-UHFFFAOYSA-N 454.527 5.081 0 50 JKAA Cc1cc(Br)c2c(c1)C(c1c[nH]c3ccccc13)(c1c[nH]c3ccccc13)C(=O)N2 15016664 FHTNFSFLUPHGCV-UHFFFAOYSA-N 456.343 6.007 0 50 JKAA CC[C@@](C)(c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C)N1CCOCC1 15636768 GMJLQLFCHOSSHX-KOXXQICMSA-N 452.430 5.238 0 50 JKAA Cc1sc2nc(SCc3ccc(Br)cc3)n(Cc3cccnc3)c(=O)c2c1C 20343373 ATFBOSPMWMGJLV-UHFFFAOYSA-N 472.433 5.573 0 50 JKAA OC1(c2ccc(Br)cc2)CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 23282220 FXSQJPOCJYZFCW-UHFFFAOYSA-N 452.392 5.512 0 50 JKAA O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1 43205372 FOECKIWHCOYYFL-UHFFFAOYSA-N 475.510 7.358 0 50 JKAA in-vitro COc1cccc([C@@H]2CC(c3c(O)nc4cc(C)ccc4c3-c3ccccc3)=NN2C(C)=O)c1 170619996 YXVCHXAJWFDTKS-VWLOTQADSA-N 451.526 5.622 0 50 JKAA Fc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3cnc4ccccc4n3)C2)cc1 225508971 PHDQGXLXQPOZBH-VWLOTQADSA-N 455.562 5.037 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2C(=O)O1 254771545 XVMZYHUTEMOREA-DEOSSOPVSA-N 498.619 7.326 0 50 JKAA biogenic Cc1c(C(=O)Nc2cccc(Oc3ccccc3)c2)cnn1-c1ncc(C(F)(F)F)cc1Cl 261494991 BCTCIUZLUTVGOX-UHFFFAOYSA-N 472.854 6.293 0 50 JKAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C(C)(C)Oc1ccc([C@H]2CC2(Cl)Cl)cc1 263585392 IBRXKDKGUCRTJW-MDNUFGMLSA-N 497.507 5.245 0 50 JKAA biogenic CCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(C)cc3)on2)cc1 823426690 VKAMPLQOKQHXBF-UHFFFAOYSA-N 494.620 6.545 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](Cc4nccs4)C3)c12 1875317546 BXUNZYCRIYWOLQ-CQSZACIVSA-N 472.492 5.378 0 50 JKAA CO[C@@H](CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)[C@@H]1CCCOC1 2325867148 MGNNTKDNQZNTIC-KNQAVFIVSA-N 478.639 5.648 0 50 JKAA O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCCCCC1 647393 GEOHILAKVDXPEQ-DLBZAZTESA-N 471.321 5.322 0 50 JKAA COC(=O)c1c(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)sc2c1CC[C@@H](C)C2 689187 CYDXHRONAHLDKN-SNVBAGLBSA-N 497.466 5.640 0 50 JKAA COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1Cl 1065617 CCKXNUIUTCWNIJ-UHFFFAOYSA-N 458.967 5.029 0 50 JKAA COc1ccc(Oc2c(C)oc3cc(OCC(=O)Nc4cc(Cl)ccc4C)ccc3c2=O)cc1 1110953 RQLJDXHNSBFTFL-UHFFFAOYSA-N 479.916 5.882 0 50 JKAA O=C(Nc1ccccc1)c1ccc(Br)c(S(=O)(=O)Nc2ccccc2Cl)c1 1135973 FINXWSQNUZEBBZ-UHFFFAOYSA-N 465.756 5.156 0 50 JKAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 1171350 WEKKHIMTWCVCPC-UHFFFAOYSA-N 467.978 5.506 0 50 JKAA O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 1180494 HUGFYVRZLNWWJN-UHFFFAOYSA-N 457.711 5.928 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 1474760 NAGHCPGCYAIORO-UHFFFAOYSA-N 485.487 5.144 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1cc(Cl)ccc1OCc1ccccc1)Nc1ccccc1-2 2823586 XKYVWVLOUCAHMO-QFIPXVFZSA-N 462.962 5.996 0 50 JKAA O=C(Nc1ccc(Br)cn1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 8444921 GQGCDGHHONBVAS-GXFFZTMASA-N 472.290 5.015 0 50 JKAA Cc1nc2nc(SCC(=O)N[C@@H](C)c3ccccc3)nn2c(C)c1Cc1c(F)cccc1Cl 8591771 IFIXGGFRIGNYAQ-AWEZNQCLSA-N 484.000 5.094 0 50 JKAA aggregator Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)c(Cl)c1 8919550 NEGHQZVMDRIYIP-YLJYHZDGSA-N 464.146 6.591 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc3nccnc23)CC1 11783959 LLSCDINSMVCFFI-RUZDIDTESA-N 488.632 5.426 0 50 JKAA O=C(Cc1cccc(F)c1)Nc1ccc(N2CCC(NCc3cnn(Cc4ccccc4)c3)CC2)cc1 11911413 JQGGVRRNTWXDIN-UHFFFAOYSA-N 497.618 5.010 0 50 JKAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)c2cccc(-n4nc(C)cc4C)c2)CC3)cc1Cl 11998276 FIECKJACBQBCKT-QFIPXVFZSA-N 493.007 5.032 0 50 JKAA CC(C)(C)[C@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1C1(Nc2ccccc2)CCCC1 12381215 FEIUMJNDDNOAMJ-QYQIINSRSA-N 470.448 7.162 0 50 JKAA CCC(CC)C(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 14974495 VRYVOQZSSLVTAY-DEOSSOPVSA-N 472.025 6.112 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2ccc3c(c2)OCO3)CC1 15002573 DIAYNXRUNGISAW-QHCPKHFHSA-N 480.992 5.257 0 50 JKAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2c(F)ccc(C)c2F)C4)cs1 20118759 BCTNQYICMLDZEN-DZGCQCFKSA-N 486.613 5.066 0 50 JKAA Cc1ccccc1-c1cc(C(=O)Nc2ccc(Br)cc2)c2cccc(Cl)c2n1 20419095 ANUBGHBJQRYFNX-UHFFFAOYSA-N 451.751 6.878 0 50 JKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cc(=O)cc(-c2ccc(Cl)cc2Cl)o1 25573827 GDPQPCHIFQTBHO-UHFFFAOYSA-N 463.531 6.826 0 50 JKAA O=C(c1cccs1)[C@@H](C(=O)C(F)(F)F)[C@H](Nc1ccc2ccccc2c1)c1ccccc1 100544150 AANPADBWYJHSEW-FCHUYYIVSA-N 453.485 6.685 0 50 JKAA CO[C@@H](C(=O)N1N=C(c2cccc(Br)c2)C[C@H]1c1cccc(Cl)c1)c1ccccc1 170620243 GQULVCIEJHDHEH-XZOQPEGZSA-N 483.793 6.168 0 50 JKAA CCOC(=O)CN1[C@H](c2ccccc2OC)Nc2ccc(Br)cc2[C@H]1c1ccccc1 239433115 XFSYMAQVLGXGLN-JWQCQUIFSA-N 481.390 5.537 0 50 JKAA Cc1ccc(NC(=O)C2=C(c3ccc(OCc4ccccc4)cc3)NC(=S)N[C@@H]2C)c(C)c1 252499372 RZOPQWSAMHMCKZ-LJQANCHMSA-N 457.599 5.098 0 50 JKAA C/C=C(\CC[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@@]12C)C(C)C 257350054 UKVGAWCNOIELAQ-KNAYZDMPSA-N 454.739 8.516 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@@]3(O)CC[C@@]2(O)C1 257356514 IRPZLAGQSDBAOW-JDKJPGICSA-N 472.710 6.211 0 50 JKAA O=C(O)[C@@H]1CS[C@@H](c2ccc(Cl)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241112 XVEZWZLMMJTQKY-RXVVDRJESA-N 471.987 5.851 0 50 JKAA O=C(N=c1[nH]nc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)s1)c1ccc(F)cc1 1857800063 ZVYMGPLBTAZNIS-UHFFFAOYSA-N 475.936 5.525 0 50 JKAA Cc1nc(-c2cccs2)c(CC(=O)N(Cc2ccoc2C(=O)O)[C@H](C)c2ccccn2)s1 1875351478 XNXYLCDUZHBNSM-CQSZACIVSA-N 467.572 5.199 0 50 JKAA CCc1[nH]c(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 1875352469 IKKIKJRBQMKIML-UHFFFAOYSA-N 497.357 6.590 0 50 JKAA COCc1nc(N2CCCc3oc(Br)cc3C2)c2c(-c3ccccc3)csc2n1 2325862276 OOCIZDOFYDEIDP-UHFFFAOYSA-N 470.392 5.813 0 50 JKAA O=C(Nc1c(C(=O)Nc2ccccc2Cl)cnn1-c1ccccc1)c1ccccc1Cl 727194 DEJQHQIPLCKVCK-UHFFFAOYSA-N 451.313 5.684 0 50 JKAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1 738581 MKLMHSQABKHXOI-UHFFFAOYSA-N 468.384 5.517 0 50 JKAA O=C(Nc1cccc(O)c1)c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1 794663 RWHNHSRHTNLZKY-UHFFFAOYSA-N 477.240 5.136 0 50 JKAA CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1OC 1080499 PRDPRUUQNLSJHF-HHHXNRCGSA-N 482.584 5.988 0 50 JKAA COc1ccc(-c2c(C)oc3c(C)c(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1 1154644 SKJJQCALBVCWTH-UHFFFAOYSA-N 452.510 5.850 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2ccccc2Cl)cc1 1219732 HCVHHSRWFZDQDT-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl 1476575 VBSZAXNBSDBEDM-UHFFFAOYSA-N 490.803 6.020 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)COc1ccc(Br)cc1 2056966 NLOHOWIVZQEVEH-UHFFFAOYSA-N 471.738 6.237 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC3CCCC3)cc1)N(C(C)=O)c1ccccc1-2 2094812 DZEPSJHJSWPXOZ-SANMLTNESA-N 490.629 6.196 0 50 JKAA O=C1CCCc2oc3c(Br)cc(NS(=O)(=O)c4cccc5ccccc45)cc3c21 2503437 DRRCDYUHYGPSFL-UHFFFAOYSA-N 470.344 5.668 0 50 JKAA O=C(CSc1nnc(SCc2ccccc2)s1)Nc1ccc(OCc2ccccc2)cc1 2506958 XESGZLQPYCRRGR-UHFFFAOYSA-N 479.652 6.140 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(Cl)cc4)c(C)s3)c3ccccc3n2)o1 2744129 KIPOMSAOHGLKGC-UHFFFAOYSA-N 459.958 7.141 0 50 JKAA COc1ccccc1-c1c(Cc2ccccc2)nn2c(C(F)(F)F)cc(-c3ccccc3)nc12 2965617 TXRJLDPXICPUBJ-UHFFFAOYSA-N 459.471 6.682 0 50 JKAA CC(C)C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 3002826 CHZMPLYGUCWRST-GOSISDBHSA-N 482.747 5.084 0 50 JKAA CC(C)OP(=O)(OC(C)C)[C@H](OC(=O)N[C@H](O)C(Cl)(Cl)Cl)c1ccccc1 3185564 VJVQJCWJBCRAJI-UONOGXRCSA-N 462.694 5.143 0 50 JKAA c1ccc(Cn2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3cccs3)CC2)cc1 11871440 AGVWPPXEKWFZIO-NRFANRHFSA-N 454.665 5.039 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2ccc3ncccc3c2)C1 12320610 BMNZASYUGWKBQP-QGZVFWFLSA-N 451.954 5.168 0 50 JKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1cccc(Br)c1)O2 12621674 RRFGEYFUOGSDMF-RSXGOPAZSA-N 489.800 7.498 0 50 JKAA CCOC(=O)c1sc(N(C(=O)c2cccc(C(F)(F)F)c2)C2CC2)nc1C(F)(F)F 13961442 FCTNHHUNNLCFGZ-UHFFFAOYSA-N 452.376 5.167 0 50 JKAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(N[C@@H](C)C3CCCCC3)cnc21 14541942 ZAYZZCVEHOCNBC-IBGZPJMESA-N 492.620 5.031 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3ccco3)nnc2SCc2cccc(Cl)c2)c1 14996556 CNLQUQOQRXXIPO-UHFFFAOYSA-N 454.983 5.447 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3cccc(C)c3)CC2)c1 14998386 RFVXZRZALZBMOD-VWLOTQADSA-N 478.662 5.235 0 50 JKAA CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1csc(C)c1-c1ccc(C)cc1 20214197 ADMSLNYSPUACDL-UHFFFAOYSA-N 462.644 5.719 0 50 JKAA COc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2C(F)(F)F)CCCC3)cc1 20248127 BQBTWKKRYLONAJ-UHFFFAOYSA-N 474.504 6.159 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)c3sc4cccc(F)c4c3Cl)c2C(=O)NC2CC2)C1 20562936 GIPVTXPIEJIEDY-SNVBAGLBSA-N 462.999 6.025 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1coc3ccccc3c1=O)CC2 22023233 GWESVLRULAMGLA-SANMLTNESA-N 461.945 5.611 0 50 JKAA O=c1/c(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)sc2nc3ccccc3n12 22108878 GYEDOFOJGYNYOA-SRZZPIQSSA-N 453.350 5.343 0 50 JKAA CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1 22130515 RURWLQJFBMXNGW-UHFFFAOYSA-N 481.556 5.270 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN23)cc1OC 25560133 BVSLTGWLJIHUSC-VGSWGCGISA-N 455.308 5.302 0 50 JKAA COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1 38347979 SRSHBZRURUNOSM-DEOSSOPVSA-N 467.352 6.630 0 50 JKAA CCc1ccc(C2=NN3[C@H](c4ccc(F)c(F)c4)Oc4ccc(Br)cc4[C@H]3C2)o1 245228748 DYGNXPBPAAPWHZ-KNQAVFIVSA-N 459.290 6.125 0 50 JKAA COc1ccc2occ([C@@H]3CC(=O)Nc4cccc5c4c3cn5Cc3ccccc3)c(=O)c2c1 263585057 DQIJUQYLZMKLPG-LJQANCHMSA-N 450.494 5.279 0 50 JKAA biogenic C[C@@]12CC3CC(C(=O)N4CCC[C@H](c5nnc6ccc(C(F)(F)F)cn56)C4)(C1)C[C@](C)(C3)C2 477876344 JJRUBDAGAIMWSY-NVBOVPBASA-N 460.544 5.451 0 50 JKAA O=C(O)[C@@H]1CS[C@@H](CCc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240961 OGDVADMHKBPTQD-DQEYMECFSA-N 459.567 5.396 0 50 JKAA O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)cs1 1772572830 PFZRXJIYAFANHP-IBGZPJMESA-N 460.456 5.335 0 50 JKAA C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(-c4ccc(C(F)(F)F)cc4)n3)c2)C[C@H](C)O1 1775964871 JDIKYLZWNAJNFZ-GJZGRUSLSA-N 482.549 5.294 0 50 JKAA CCc1ccccc1Oc1ccc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c(Cl)c1 1776003430 PBAKCBXXYIYXOO-FQRUVTKNSA-N 462.977 6.440 0 50 JKAA Cc1cc(C)c(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(=O)c3ccccc3o2)c(C)c1 1857799652 QQPVJUNWYVFPOT-UHFFFAOYSA-N 463.537 5.501 0 50 JKAA C[C@@H](Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCc1cc(O)ccc1C(F)(F)F 1875343513 LRLFXEOJWCQKOZ-KRGUIMPISA-N 473.535 5.963 0 50 JKAA O=C(C[C@@H]1Cc2ccccc2NC1=O)N[C@H](CCc1ccccc1)c1ccc(Cl)c(Cl)c1 1875346685 LSFAEWALETWLPL-GBXCKJPGSA-N 467.396 5.985 0 50 JKAA CSc1ccc(-c2nc([C@@]34C[C@@H]3CN(C(=O)OC(C)(C)C)C4)n(CC3CC(F)(F)C3)n2)cc1 1875348037 GNUZFDNLSRLVKT-UZUQRXQVSA-N 476.593 5.221 0 50 JKAA CC[C@H](O)c1nc(CCc2c(Cl)cccc2Cl)n(-c2ccc(F)cc2C(F)(F)F)n1 1875348390 PFNQNCJCKYAGGG-KRWDZBQOSA-N 462.274 5.961 0 50 JKAA CCCCCCOc1ccc(CNc2ccc(OC)c(OCCN(CC)CC)c2)cc1OC 2325759440 XBZGUKUDXVNKQY-UHFFFAOYSA-N 458.643 5.996 0 50 JKAA COC(=O)c1cc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc(C(=O)OC)c1 655988 UMUQTSJAJYTERG-UHFFFAOYSA-N 474.900 5.381 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 681656 CBGUCVPMFYHJAA-DLBZAZTESA-N 499.718 6.212 0 50 JKAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccccc1Br 709123 HPNFXVLZBDKTHX-UHFFFAOYSA-N 490.375 5.624 0 50 JKAA CC(=O)c1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 841988 AVBGSBCOHFPHOF-UHFFFAOYSA-N 498.604 5.845 0 50 JKAA COc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 990479 WKKARMAFBIFMTE-UHFFFAOYSA-N 458.297 5.294 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 1173358 BMSIFWGDDZTGAZ-UHFFFAOYSA-N 488.396 5.771 0 50 JKAA CCOC(=O)c1c(NC(=O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)sc(C)c1C 1778505 IPYHOVYFRKMONS-UHFFFAOYSA-N 495.626 5.236 0 50 JKAA O=C(Nc1ccc(Br)cc1F)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2081473 UWWZNDFBRTUDBT-UHFFFAOYSA-N 490.159 7.363 0 50 JKAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Oc3ccc(Br)cc3)c2c1 2577091 KAXAEAFYYDTUIJ-UHFFFAOYSA-N 452.735 6.845 0 50 JKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccccc1I 2763618 GKNLHIWIRHGKOS-UHFFFAOYSA-N 465.722 5.059 0 50 JKAA CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(C)cc1 2838291 HNMDVTWINPUIQO-UHFFFAOYSA-N 458.612 6.195 0 50 JKAA C[C@@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)N[C@H](C)c1ccccc1 9310618 HRHSIZAXKNDKBD-ALRBAUPOSA-N 472.972 5.696 0 50 JKAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(CC[C@@H](C)c4ccc(C)o4)CC3)C2=O)cc1 14531765 GMNXFTLXYXQVBI-OAQYLSRUSA-N 481.637 5.045 0 50 JKAA O=C(CCSc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 15822216 KXMFJPYSAOTADH-UHFFFAOYSA-N 451.035 5.756 0 50 JKAA CN(Cc1ccc(OC2CCN(C(=O)c3cnsn3)CC2)cc1)Cc1cc2ccccc2s1 19112996 KYLJTXSFYMXZAV-UHFFFAOYSA-N 478.643 5.068 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CSc1nnc(COc2cc(Cl)ccc2Cl)n1C 20295667 PMXAOTISOUIRPC-UHFFFAOYSA-N 471.797 5.394 0 50 JKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25576756 HDUQKCGLXVHXDZ-LEAFIULHSA-N 497.392 6.663 0 50 JKAA COc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 25582786 VVJPVDTVHUMCMV-LAUBAEHRSA-N 475.795 6.415 0 50 JKAA COc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC(C)(C)C)cc1 26966142 GGTOFEYIPXSZFS-KGENOOAVSA-N 487.383 5.948 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1c(Cl)cccc1Cl 137801015 WAPOCQCSDFBCDR-IRFCIJBXSA-N 473.743 5.698 0 50 JKAA Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1 169304076 GZLNOSRHZLTDMT-NDEPHWFRSA-N 484.575 5.317 0 50 JKAA CC[Sn](CC)(CC)OC(=O)c1cc(-c2ccccc2)nc2ccccc12 196008077 YBCFQOMLQSITTF-UHFFFAOYSA-M 454.158 6.064 0 50 JKAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1 230024632 JVAPSYWNJQZRSO-YTFSRNRJSA-N 483.351 5.443 0 50 JKAA CCOC(=O)c1c(NC(=O)C(C)C)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1C2 230107037 OFXGVCHURKWEDK-DNPYRZTBSA-N 481.658 6.098 0 50 JKAA biogenic C[C@@H](c1nnc(SCC(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)n1-c1ccccc1)N1CCCCC1 240626771 HJCGSLHUHDNZRJ-IJIFQPOHSA-N 481.710 5.237 0 50 JKAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 245311076 MBIOULGFXPJTOP-UBFVSLLYSA-N 474.582 5.248 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2F)c1 245325232 DDKLNCLVEGSIIS-GMAHTHKFSA-N 453.311 5.839 0 50 JKAA CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@H]13 252693839 FYZFYVOGEUZQNZ-FQDMBKAGSA-N 491.628 5.407 0 50 JKAA biogenic COc1ccc2nc(SCC(=O)N3N=C4/C(=C\c5ccco5)CCC[C@@H]4[C@H]3c3ccco3)[nH]c2c1 253396546 JGOCKSXENTXRSV-GTDRIEPASA-N 488.569 5.673 0 50 JKAA Cc1c(CC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 253405376 IGMAHMQNOPKFJD-HFZDXXHNSA-N 484.596 5.438 0 50 JKAA biogenic CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@@]6(CC[C@H](C)CN6C(C)=O)[C@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 253527807 CUIHFVBXGFUGAP-OSYGLYBDSA-N 497.720 6.117 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H]3O[C@]4(CC[C@H](C)CO4)[C@H](C)[C@H]32)C1 1857524410 LVRAKYNQYKVPIK-MWTXKXQASA-N 458.683 6.365 0 50 JKAA CCc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc1 673819 NUHPSXXEJIVZNP-DLBZAZTESA-N 493.327 6.121 0 50 JKAA COc1ccc(NC(=S)N[C@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 994836 HUHAVQNFXDSAEA-IBGZPJMESA-N 482.820 5.261 0 50 JKAA CCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nnc1-c1c[nH]c2ccccc12 1067094 WRCKAQZQJUDWHZ-UHFFFAOYSA-N 481.379 5.551 0 50 JKAA O=C(Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1Cl)c1ccccc1Cl 1148016 MJICHBIBMRCRBP-UHFFFAOYSA-N 457.361 5.448 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)cc1Cl 1169160 GMELPGNHWWYRGA-UHFFFAOYSA-N 452.894 5.816 0 50 JKAA CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(OCc2ccccc2Cl)cc1 1772998 VLAPQDIOIDIUDX-UHFFFAOYSA-N 462.933 6.396 0 50 JKAA O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc2c1)[C@H]1CCCO1 1777160 QZUAAOWXDKYNMY-OAHLLOKOSA-N 473.230 5.870 0 50 JKAA O=c1c2ccccc2nc(SCc2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1 1819774 OIRMODGEHMQSBI-UHFFFAOYSA-N 492.225 6.747 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc(OCC)c1OCC 2052349 CTYAVLPFBQDPRM-UHFFFAOYSA-N 491.824 5.970 0 50 JKAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Nc3cccc(-c4cnc5ccccc5n4)c3)cc2)cc1 2880067 LGIDYLUIKLEANE-UHFFFAOYSA-N 493.588 5.831 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1-2 2911054 BBDOOJFNZRGNKB-GOSISDBHSA-N 473.352 5.035 0 50 JKAA O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3F)c(Cl)c2)C1=O)c1ccccc1 2960472 CHVVBSAQNNHANE-QRVIBDJDSA-N 481.932 5.977 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1 2978740 NKIWEOHAJYDXAZ-UHFFFAOYSA-N 490.799 6.890 0 50 JKAA CCOc1ccc(C(=O)CSc2nc(-c3cccc(C)c3)cn2-c2ccc(Cl)cc2)cc1 5351228 OTJHECBPLCNKGG-UHFFFAOYSA-N 463.002 6.875 0 50 JKAA COc1ccccc1C(=O)Nc1c(C(=O)Nc2cc(Cl)ccc2C)sc2nc(C)cc(C)c12 8590861 WOJQCDPTAUVWIE-UHFFFAOYSA-N 479.989 6.388 0 50 JKAA Cc1nc(C)c(C(=O)N2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3)CC2)s1 12099243 ITQDLABQWLJUOZ-UHFFFAOYSA-N 455.587 5.299 0 50 JKAA O=C1CC[C@@H]2CN(Cc3cccc4ccccc34)CC[C@@H]2N1Cc1ccc(C(F)(F)F)cc1 12149245 GEQJNYIUGDXDDK-RDGATRHJSA-N 452.520 5.872 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)c1ccccc1F 12159554 MKDHZMVTMRWNPH-UHFFFAOYSA-N 473.504 5.127 0 50 JKAA O=C(/C=C/c1ccccc1Cl)N(Cc1ccc(OC[C@@H]2CCOC2)cc1)Cc1cccnc1 12219291 MNVICFXPUISETA-JYLQPTBZSA-N 462.977 5.393 0 50 JKAA O=C(Nc1ccnn1C1CCN(Cc2ccc([C@@H]3CCCCO3)s2)CC1)c1ccccc1 12705409 YVYPEQACUBDWAA-QFIPXVFZSA-N 450.608 5.276 0 50 JKAA COc1cccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 15723427 QIXBQYSUTCDXPM-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1 16275975 OITNWDGYPAMJCT-UHFFFAOYSA-N 489.619 5.470 0 50 JKAA CCn1ncc(CNC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccc(Cl)cc23)c1C 16392270 OUGWOEAHQLHRDH-UHFFFAOYSA-N 464.953 5.027 0 50 JKAA CCc1ccc(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3cc(Cl)ccc3n2)s1 20212963 DJKQWMSJIOQZIK-UHFFFAOYSA-N 490.072 6.574 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(OCc2ccccc2)cc1 55535577 GQJGREQRVWSPOZ-UHFFFAOYSA-N 477.608 5.840 0 50 JKAA CCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 72099661 PHGPOYKRNJWODC-PTHRTHQKSA-N 486.781 9.350 0 50 JKAA C1CCC(P(CCNCCP(C2CCCCC2)C2CCCCC2)C2CCCCC2)CC1 86012833 OQJIHPKBLHGKJN-UHFFFAOYSA-N 465.687 8.871 0 50 JKAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 226919430 MMWXNOTWBPHFDY-OYUWMTPXSA-N 486.568 5.234 0 50 JKAA COc1ccc2cc([C@H]3CC(=O)Oc4c3c(C)cc3oc(=O)cc(-c5ccccc5)c43)c(=O)n(C)c2c1 253400868 FEMMIOVSAZVKLY-OAQYLSRUSA-N 493.515 5.070 0 50 JKAA biogenic COC(=O)c1ccc(-n2ncc(Nc3ccc(OCc4cccc(C)c4)cc3C)c(Cl)c2=O)cc1 1875351834 KXOABERBEGKVFW-UHFFFAOYSA-N 489.959 5.612 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc3cc(C)cc(C)c3c2C)cc1 2050024926 INOFLTIEAMJDMV-UHFFFAOYSA-N 479.580 6.539 0 50 JKAA C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccc(F)cc1 2325861732 ZCPCJGZOSAIGCA-GOSISDBHSA-N 451.505 5.172 0 50 JKAA Brc1ccc(-c2csc3ncnc(NCCc4ccc5c(c4)OCCO5)c23)cc1 628567 BAYOCSGYZMWDJZ-UHFFFAOYSA-N 468.376 5.547 0 50 JKAA CCOC(=O)C1CCN(C(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1 780598 PTRBLWSVHYSWOS-UHFFFAOYSA-N 476.558 5.122 0 50 JKAA COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1Cl 901515 MODZSNHJBZFZPI-UHFFFAOYSA-N 459.902 5.617 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c3ccccc3n2)c1 999912 FHUHNDMQSMPVTD-UHFFFAOYSA-N 455.514 5.154 0 50 JKAA C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1146644 WTHQAQVYDZYWCF-INIZCTEOSA-N 478.492 5.291 0 50 JKAA CCOc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OC)cc2)cc1 1176456 IJQRUQVQHUPIGA-UHFFFAOYSA-N 475.570 5.325 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)COc3ccccc3)sc3c2CC[C@H](C)C3)cc1 1216753 RVOGVOVPOUUUEL-INIZCTEOSA-N 450.560 5.151 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2cccc(C(F)(F)F)c2)cc1 1220826 YDZXQKAILVBEBF-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3sc4c(c3c2=O)CCCC4)cc1 1295145 RLKNJCGJHPYIEM-UHFFFAOYSA-N 495.601 5.205 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1cccs1 2233386 QVNHWQIBBFGYOY-UHFFFAOYSA-N 491.667 6.342 0 50 JKAA COc1cccc(NC(=O)CSc2nnc(CSc3ccccc3)n2-c2ccccc2)c1 2507703 KJNXUQFGOBYVQB-UHFFFAOYSA-N 462.600 5.299 0 50 JKAA CCOc1ccc(-c2cc(C(=O)NCc3ccc(C)cc3)c3cc(Br)ccc3n2)cc1 2764835 NLOOLWZBALIGLE-UHFFFAOYSA-N 475.386 6.301 0 50 JKAA COc1ccc(CNc2nc(-c3ccc(Cl)cc3)nn2S(=O)(=O)c2ccc(Cl)cc2)cc1 2851119 WLJPVIVGAUBUDX-UHFFFAOYSA-N 489.384 5.110 0 50 JKAA Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2cc(F)ccc2C)cc1 2886089 KRXKZEBEZAWZOJ-UHFFFAOYSA-N 490.604 5.950 0 50 JKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccccc1I 2924972 SCUKEHRINLTKNO-UHFFFAOYSA-N 474.685 6.005 0 50 JKAA CN(C(=O)C1CC1)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(F)cc2Cl)CC1 12185394 HBFCBCFADBCCLJ-HSZRJFAPSA-N 478.942 5.089 0 50 JKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O 13551960 XBFQFMCUPHZKTI-NZRYSPDRSA-N 458.532 5.146 0 50 JKAA in-vitro COc1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1OC 14973678 APSDYBHQFSHUHF-AREMUKBSSA-N 494.607 5.340 0 50 JKAA CN(Cc1ccc(OCCNC(=O)[C@H]2CCOC(C)(C)C2)cc1)Cc1cccc2ccccc12 14999423 MWWUEKFAMVCJRX-DEOSSOPVSA-N 460.618 5.172 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 33928165 BDAFLQKUIBRTDC-UNMCSNQZSA-N 457.730 6.484 0 50 JKAA COc1cc2nc(-c3cc4c(c(OC)c3)OCCN(Cc3cccs3)C4)cc(C)c2cc1OC 55575206 QHMJUXULADMGAU-UHFFFAOYSA-N 476.598 5.692 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCC(C)(C)c1ccc2c(c1)OCCO2 302980109 KFYJHKOLHZRSSZ-UHFFFAOYSA-N 461.345 5.436 0 50 JKAA CN(CC1CCCCC1)P1O[C@H]2CC[C@@H]3CCCC[C@@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1 605655271 MZYSKBBMIUFTMP-QFQRJHSTSA-N 461.671 7.942 0 50 JKAA CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccc(C)cc4[n+]3CC)COC2)Sc2ccc(C)cc21 685944581 ADWSXFSOBVIULL-UHFFFAOYSA-N 487.714 7.195 0 50 JKAA O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1)c1ccc2c(O)nc(S)nc2c1 744388302 ILQPUAZMPIQRTD-UHFFFAOYSA-N 490.972 5.009 0 50 JKAA O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)c1cc(-c2ccc(F)cc2)on1 1857799998 URSVPWHTXGATHF-UHFFFAOYSA-N 460.852 6.103 0 50 JKAA O=C(Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1)C(=O)N1CCC(c2ccc3[nH]ccc3c2)CC1 1875351981 OUAYXZZLHSSYOZ-UHFFFAOYSA-N 491.513 6.198 0 50 JKAA O=C(COc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1)c1ccccc1 1153353 DKUKCTQHZDGJNM-AGTZKDDFSA-N 485.539 5.345 0 50 JKAA COc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1OC 1248892 STJPKUMZFFSHOG-UHFFFAOYSA-N 479.989 5.888 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2cc(C)oc2C)sc(C)c1-c1ccc([C@@H](C)CC)cc1 2108765 ISDGJMNTFDVLDO-HNNXBMFYSA-N 453.604 7.266 0 50 JKAA CCCCC(=O)Nc1ccc(NCc2cc(Cl)c(OCc3ccccc3)c(OC)c2)cc1 2145664 KWQLJFWIUFZNQU-UHFFFAOYSA-N 452.982 6.668 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1 2219987 QOVXZLJLTDAUPB-UHFFFAOYSA-N 475.570 5.733 0 50 JKAA CC(=O)O[C@H](C(=O)N1c2ccc(C)cc2-c2c(ssc2=S)C1(C)C)c1ccccc1 2274454 PNLGOYXAQMQIJW-IBGZPJMESA-N 455.626 6.401 0 50 JKAA COc1cccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)C(F)(F)F)c3ccccc3)C[C@H]2C)c1 2283895 ZBSOAMUUKLTTRT-HXOBKFHXSA-N 468.475 5.771 0 50 JKAA Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(Br)c1 2799096 HCVJIWCJWIDFLN-CYBMUJFWSA-N 496.352 6.353 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1ccc(OC(F)F)c(Cl)c1 2800383 DUYPMBCTBYNGHL-UHFFFAOYSA-N 491.903 5.023 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(Br)cc1 2836741 XYIHGAYTYJSSDJ-UHFFFAOYSA-N 450.361 5.672 0 50 JKAA O=C(N[C@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccco1 2905317 RVCULPGPQOPAPR-GFCCVEGCSA-N 495.137 5.365 0 50 JKAA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccccc1Br 2921123 RAXBXQBMRBSIGR-UHFFFAOYSA-N 488.353 5.082 0 50 JKAA COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)c1ccc(OC(C)C)cc1)CC2 3006819 UGJWANKPQLSKMX-RUZDIDTESA-N 479.548 5.449 0 50 JKAA Cc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(Cl)c2)cc1 9291053 MDTGLPANMQLUNC-UHFFFAOYSA-N 463.006 5.613 0 50 JKAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2c(F)ccc(F)c2F)O3)c1 12041957 JNBHDEKNYBZZGW-OAHLLOKOSA-N 477.866 5.175 0 50 JKAA CN(c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 13896693 WTVAACTXFWDGCC-UHFFFAOYSA-N 476.985 6.084 0 50 JKAA COCCCN(Cc1cc2ccc(SC)cc2nc1-c1cccc(C)c1)C(=O)c1cccs1 14882813 XRVVUEHKCZQZBZ-UHFFFAOYSA-N 476.667 6.673 0 50 JKAA CCOC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccccn2)nc2c(C)c(Cl)ccc12 20168638 DNZCHXFXGVNEPU-UHFFFAOYSA-N 465.962 6.058 0 50 JKAA C[C@H](Oc1ccc(C(C)(C)C)cc1)c1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1C 20551353 DQVMIGCSEMUEPH-MSOLQXFVSA-N 452.624 5.222 0 50 JKAA Cc1cc(OCn2nc(C)c(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)c2C)ccc1Cl 20616931 MDMAVRUMNFTOQW-UHFFFAOYSA-N 497.930 5.718 0 50 JKAA Clc1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)c1 25576945 KMRBVZHLLWMDKM-RSXGOPAZSA-N 489.800 7.498 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(Br)ccc2OC)cc1 25582476 QRGFCNXPMYPIGZ-WIOPSUGQSA-N 479.374 6.099 0 50 JKAA Cc1ccc(OC(=S)O[C@@H]2C[C@H]3C=C[C@@H]4C[C@@H](OC(=S)Oc5ccc(C)cc5)C2C34)cc1 43761930 ZPBXGQBEJXNORK-MZZCUERPSA-N 466.624 5.943 0 50 JKAA CCOC(=O)c1cc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2oc1=O 44075603 PQYVEQOPURSPHF-UHFFFAOYSA-N 461.517 7.107 0 50 JKAA in-vitro CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(C)CC[C@@]23C)C1(C)C 256602954 UMRPOGLIBDXFNK-ZLTXXXKJSA-N 468.766 8.740 0 50 JKAA biogenic,in-vitro CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 257349391 NUBUNVJQINIQOX-XPAPDODZSA-N 452.723 8.292 0 50 JKAA CC(C)N(Cc1cc2c(s1)CCC2)C(=O)CSCc1nc(O)c2c3c(sc2n1)CCC3 1875255468 KIVZQYBRSHXOKO-UHFFFAOYSA-N 473.689 5.106 0 50 JKAA Cc1cc(=O)c(C(=O)N2CC[C@@H](c3cccc(F)c3)C2(C)C)nn1-c1ccccc1C(F)(F)F 1875279462 JVLFRAPIUHKTOS-SFHVURJKSA-N 473.470 5.107 0 50 JKAA CSc1cn(C)nc1-c1nc(-c2ccc(Oc3ccc(F)cc3)nc2)nn1[C@@H]1CCOC1(C)C 1875347726 DHSLRHFVQWTUOD-LJQANCHMSA-N 480.569 5.134 0 50 JKAA COc1ccc(-c2oc3c(ccc4cccnc43)c2CC(=O)NCCc2ccc(OC)c(OC)c2)cc1 2049251993 HODNXOJAKCEVNE-UHFFFAOYSA-N 496.563 5.575 0 50 JKAA O=C1C[C@H](C(=O)N[C@H](CCc2ccccc2)c2ccccc2)c2cc(Br)ccc2N1 2325861211 IWCMEUBRSAHJKB-FCHUYYIVSA-N 463.375 5.365 0 50 JKAA Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1 1103084 FFSCLYDKRWSVON-UHFFFAOYSA-N 482.068 5.147 0 50 JKAA COc1cc(OC)c(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1Br 1167916 UCQILIYDOVTZKU-LSCVHKIXSA-N 496.766 5.039 0 50 JKAA O=C(Nc1ccccc1I)c1cc(-c2ccccc2)nc2ccccc12 1190874 KBFAJWXGGGXELO-UHFFFAOYSA-N 450.279 5.759 0 50 JKAA COc1ccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)cc1OC 1429792 GIWREDOHUGFOBC-UHFFFAOYSA-N 467.447 5.828 0 50 JKAA CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)ccc1O 2094730 ORUXCYTWEXXZJO-XMMPIXPASA-N 472.570 5.747 0 50 JKAA O=c1c2c3c(sc2nc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1)CCC3 2259753 XNAPCSNWKGBRMH-UHFFFAOYSA-N 492.975 6.900 0 50 JKAA COc1ccc([C@@H]2C(c3nc(-c4ccccc4)cs3)=C(N)Oc3c2c(=O)oc2ccccc32)cc1 2472412 ZRTVSEJVAPABDE-QFIPXVFZSA-N 480.545 5.777 0 50 JKAA COc1c(C)cc(Br)cc1C(=O)Nc1cc(-c2nc3ccccc3o2)ccc1C 2861250 QAGDXQIUTMIROC-UHFFFAOYSA-N 451.320 6.135 0 50 JKAA O=c1cc2c(nn1-c1ccc(OC(F)(F)Cl)cc1)c1ccccc1n2Cc1ccccc1 8892445 ZSCCRBQZYHWEQY-UHFFFAOYSA-N 451.860 5.557 0 50 JKAA O=c1c2cc(I)ccc2nc(/C=C/c2cccnc2)n1-c1ccccc1Cl 9466012 KZVAQXYVMQFVNA-JXMROGBWSA-N 485.712 5.209 0 50 JKAA Cc1cccc2cc(CN(C(=O)c3ccc(C(F)(F)F)cc3)C3CC3)c(N3CCC(O)CC3)nc12 12131788 LEEZPAPSDXRYHT-UHFFFAOYSA-N 483.534 5.328 0 50 JKAA CCC(=O)N(Cc1ccco1)Cc1cc2ccc(SC)cc2nc1-c1ccc(Cl)cc1 12151651 ONSUJOJVXJVSOT-UHFFFAOYSA-N 450.991 6.809 0 50 JKAA COc1ccc(-c2nc3cc(SC)ccc3cc2CN(CCN(C)C)C(=O)c2cccs2)cc1 12247566 FIPCZXOLWSXNHJ-UHFFFAOYSA-N 491.682 5.898 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1Cl 15768729 NIIZCZJBSORELE-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA CC(=O)c1ccc(C(=O)N2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3)CC2)s1 19812392 JOZWPLWKLQSWRI-UHFFFAOYSA-N 468.582 5.490 0 50 JKAA COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1COc1ccc(Br)cc1 20258601 ZFFAQSPGBRAQCO-UHFFFAOYSA-N 497.414 5.881 0 50 JKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2c(C)nn(Cc3ccc(F)cc3Cl)c2C)cc1 20616200 KERGWDFLZJCLLN-UHFFFAOYSA-N 482.943 5.777 0 50 JKAA O=C1C[C@@H](Sc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)C(=O)N1c1ccc(F)cc1 100119871 VVTBUZQIEWTPNW-HXUWFJFHSA-N 463.921 5.514 0 50 JKAA COC(=O)c1ccc(NC2CCCCC2)c(NC(=O)c2ccc(OCc3ccccc3)cc2)c1 140612686 FGMQUYBZRDJDPM-UHFFFAOYSA-N 458.558 6.049 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccccc1 239297052 DQRWNVQUCUAZIB-JOEDSINUSA-N 464.627 7.825 0 50 JKAA Cc1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 248074500 AWUWROULKCPQNL-SLSDLSHTSA-N 498.435 6.101 0 50 JKAA C[C@@H](CCC(=O)Nc1ccccn1)[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 334161669 GOJBEOINRRYZJJ-DSPRVNSYSA-N 468.682 5.427 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc(O)c(Cl)c3)C2=C1O 888089072 GSRHHXDRTCEEMK-QHCPKHFHSA-N 463.965 5.896 0 50 JKAA CC(=O)[C@@H]1[C@H](c2ccccc2)c2c(C)nc3sc(C(=O)Nc4ccccc4)c(N)c3c2C[C@]1(C)O 1857795490 GGAHVRVYBVQPHE-PRKAKTJASA-N 485.609 5.083 0 50 JKAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCCC(O)(C(F)(F)F)C(F)(F)F)(C4)C2)C3)cc1C 1875343161 FCYLPPXXHFFKPC-FBIZOPLVSA-N 477.489 5.503 0 50 JKAA COC(=O)c1cc(Br)c(OC)cc1NC(=O)c1ccnc(SCc2ccccc2)c1 1875362529 IZPFGKNRPMTPIH-UHFFFAOYSA-N 487.375 5.184 0 50 JKAA CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(OC)c2ccccc12 684765 IDLNLOAVRQKJEK-VWLOTQADSA-N 472.570 5.647 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 802070 HWXAITQKFHOMLE-UHFFFAOYSA-N 469.777 6.008 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccccc2)N3)n1 884558 MGHXJXBERGWBSA-TZIWHRDSSA-N 480.494 5.349 0 50 JKAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=O)N1 1079044 YHZFSZLKBLQPLM-SANMLTNESA-N 498.970 5.564 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccc2c(c1)OCO2 1117526 RSDSCKAVULVTCN-UHFFFAOYSA-N 486.336 5.657 0 50 JKAA C[C@]12C(=O)N(c3cccc(OC(=O)c4ccccc4)c3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1183344 IIJRFPPCZILSJW-LXLJADEGSA-N 485.539 5.693 0 50 JKAA Cc1ccc(-n2c(SCCc3ccccc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 2117648 MPXHHTSBDURMHM-UHFFFAOYSA-N 492.688 7.301 0 50 JKAA CCOc1cc(C)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1C(C)C 2183768 ZKQMSVSQBYXZCR-YDZHTSKRSA-N 466.603 5.809 0 50 JKAA O=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCN(c2ccccc2)CC1 2908731 NFEGJHURJAMTSA-UHFFFAOYSA-N 470.576 5.926 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1cccs1 2972399 NHZASGKBIQPEEZ-UHFFFAOYSA-N 492.807 6.099 0 50 JKAA COc1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc(Cl)c1OC 3461676 CBIDRAJAXITUQL-QHCPKHFHSA-N 492.988 6.005 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(Cl)cc1Cl 3770706 HSBJWKGAZFAEOL-UHFFFAOYSA-N 458.395 6.397 0 50 JKAA C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 4097795 FPMQKXQOBKDVHF-DJHQPCGUSA-N 474.726 5.680 0 50 JKAA biogenic,in-vitro CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@@H](c1cc(OC)ccc1OC)C2 9559833 SQNUIUNBZFOMES-SFHVURJKSA-N 453.579 5.634 0 50 JKAA COc1ccc2cc(CN(CCN(C)C)C(=O)CC3CCCC3)c(-c3cccs3)nc2c1 12217585 CQYSYBBDUGDXTF-UHFFFAOYSA-N 451.636 5.442 0 50 JKAA O=C(c1ccco1)N1CCC[C@@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 12282462 CGAKWVWNTOWMGA-XMMPIXPASA-N 458.602 5.590 0 50 JKAA CC(=O)N1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2Cl)CC1 12379433 WDOFDNIJUFCKPQ-UHFFFAOYSA-N 482.820 5.782 0 50 JKAA Cn1c(CSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)nnc1SC/C=C/c1ccccc1 13550264 JDUUSZLOCZEBTG-JXMROGBWSA-N 481.672 5.090 0 50 JKAA CN(C(=O)c1cccnc1)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)C2(C)CCCCC2)CC1 14879376 SQAOKTYFAXEXAC-VWLOTQADSA-N 483.603 5.252 0 50 JKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)COc3ccccc3)CC2)c1 14982188 PFUHACJACKMPMG-UHFFFAOYSA-N 464.569 5.299 0 50 JKAA Cc1[nH]c2ccccc2c1C1(c2c(C)[nH]c3ccccc23)C(=O)Nc2ccc(Br)cc21 15016812 KJKGPALZFIIZQG-UHFFFAOYSA-N 470.370 6.315 0 50 JKAA CCCN1CC2=C(NC(=S)N[C@H]2c2cccc3ccccc23)/C(=C/c2cccc3ccccc23)C1 15636301 CCBFBQSLGTZNJH-ZZHMVEQJSA-N 475.661 6.575 0 50 JKAA C[C@@H]1CCN(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)[C@@H]2CCCC[C@@H]12 17130678 ANNWPYFGTIHSOE-LDBYXDLTSA-N 468.523 5.555 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc4ccccc34)nc21 20602890 JJAJUEWYWHREQX-UHFFFAOYSA-N 475.520 6.600 0 50 JKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21 20603523 IODBHCLSMFAOFT-UHFFFAOYSA-N 469.557 5.857 0 50 JKAA CCn1cc(Cn2nc(C)c(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)c2C)c(C)n1 20616310 UEVFKWVLHIBSDQ-UHFFFAOYSA-N 473.606 5.034 0 50 JKAA COc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)c1 25783978 BSRUUWIWXVPKRL-BJKOFHAPSA-N 460.896 5.292 0 50 JKAA COc1cc(CN2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)cc(OC)c1 55168870 NSQVOEHXPPHALJ-UHFFFAOYSA-N 456.542 5.322 0 50 JKAA CCOC(=O)CN1[C@@H](c2ccccc2OC)Nc2ccc(Br)cc2[C@H]1c1ccccc1 55196714 XFSYMAQVLGXGLN-RPBOFIJWSA-N 481.390 5.537 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(Cl)cc1Cl 239338990 LNSBDTGRZDYGSX-RITFZWONSA-N 498.431 7.131 0 50 JKAA O=C([C@@H]1[C@H]2CCCC[C@H]21)N(CCN(C(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1ccccc1)c1ccccc1 252427815 HBCYPGZSUKDUQV-PLGSKLNOSA-N 456.630 5.925 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)[C@H]2CC[C@@]3(C=C12)C[C@H](c1ccccc1)c1c(O)c(C=O)c(O)c(C=O)c1O3 1772820220 FKDKMNYVVXIPCC-VRANUHBXSA-N 474.597 6.415 0 50 JKAA O=C(NCc1cccnc1)c1c(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)sc2c1CCCC2 1775977747 WDVGMNFWRRQSHV-UXHICEINSA-N 466.006 5.348 0 50 JKAA Cc1ccc(-c2nc(NC(=O)[C@H]3C[C@@H]3c3ccc(Cl)cc3)sc2NC(=O)c2ccco2)cc1 1857798890 FOZLNOHHJJFRMM-MOPGFXCFSA-N 477.973 6.359 0 50 JKAA CC(C)Oc1ccc(C(=O)N(Cc2ccc(OCc3ccc(Cl)cc3)cc2)c2ccccn2)cc1 1857798969 ICVBRIZZPOPLHZ-UHFFFAOYSA-N 486.999 6.948 0 50 JKAA CCSc1ncc(N(Cc2ccccc2)Cc2ccco2)c(C(=O)Oc2ccc(C)cc2)n1 1857800549 DMOSEHZETNHTDR-UHFFFAOYSA-N 459.571 5.916 0 50 JKAA C/C=C/c1cn(-c2ccccc2CCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3o2)nn1 1875340649 LRDOLISMEHSWDS-PRQZJMEUSA-N 477.568 5.474 0 50 JKAA Cc1ccc(COc2ccc(C[C@H](C)NC(=O)N[C@H]3Cc4n[nH]cc4[C@H](C(F)(F)F)C3)cc2)cc1 1875352176 WHZBYLGJGCGNIZ-XTQVGHSUSA-N 486.538 5.188 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O[C@@H](C)C(=O)OCC)cc12 623798 VJSRAJQXWMIMKL-ZDUSSCGKSA-N 461.308 5.369 0 50 JKAA biogenic O=C(NCCc1c[nH]c2ccccc12)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720063 LLXDRBDAXAPSQX-UHFFFAOYSA-N 471.920 5.200 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3o2)cc1Br 1185961 KEWQKNHRAVABDE-UHFFFAOYSA-N 487.737 5.937 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccccc1 1413839 WAJNWNADYDNSNB-UHFFFAOYSA-N 452.333 5.384 0 50 JKAA O=C(CCC(=O)c1ccc(-c2ccc(-c3cccs3)s2)s1)c1ccc(-c2cccs2)s1 2519503 JYDPPNKVHAEARX-UHFFFAOYSA-N 496.725 8.841 0 50 JKAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1C 2769757 WFNOXNFJJQPPHZ-UHFFFAOYSA-N 461.569 5.962 0 50 JKAA C[C@@H]1Cc2ccccc2N1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12 2780891 IUJFADPTLIEFGO-MRXNPFEDSA-N 472.470 6.160 0 50 JKAA COc1cc(CNC2C3CC4CC(C3)CC2C4)cc(Br)c1OCc1cccs1 2836592 LIQNGGKJLZHHIH-UHFFFAOYSA-N 462.453 6.013 0 50 JKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(OCc2ccccc2)cc1 2838218 YSPQWIATHIFKPU-UHFFFAOYSA-N 450.494 6.335 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(Br)cc3F)c3cc(C)ccc3n2)c1 2867558 VPPWMTYBQBLPSM-UHFFFAOYSA-N 495.348 6.381 0 50 JKAA O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NC1CCCCC1 2968007 MXXFHCHCBJVIJJ-NRFANRHFSA-N 481.021 5.071 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1 2985185 CSTDBMFFITUUMG-UHFFFAOYSA-N 453.589 5.306 0 50 JKAA Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccc(F)cc3)s2)cc1 8742427 IRTYGCHLAIYGRI-UHFFFAOYSA-N 450.564 6.589 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1 9144470 UUNXXBJSMKSFLD-UHFFFAOYSA-N 460.559 5.504 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1[nH]c3c(C)cccc3c1C)CC2 11880185 NDNYWGQXXNTQGI-IZLXSDGUSA-N 483.612 5.411 0 50 JKAA O=C(C[C@H](c1ccccc1)c1ccco1)NCc1nc(N2CCCC2)c2cc(Cl)ccc2n1 12037150 ITOMQBUSSZFFMU-HXUWFJFHSA-N 460.965 5.315 0 50 JKAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(Cc2cc3ccccc3[nH]2)CC1 12155102 BCFGAWJLSOWOPX-GDLZYMKVSA-N 455.650 5.165 0 50 JKAA COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(-c3cc(Cl)cc(Cl)c3)n2)c(OC)c1 13960715 JYJSKTDGZKTHQZ-UHFFFAOYSA-N 485.367 6.548 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cccc4ccccc34)cnc2n1CCC(C)C 14537251 UFYMMSHFPCUFED-UHFFFAOYSA-N 458.562 5.593 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3cccc(F)c3)cnc2n1CC(C)C 14751893 HYFFQWRLMGXBQU-UHFFFAOYSA-N 488.563 5.411 0 50 JKAA CCCCOc1c(Cl)cc([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1Cl 16382520 FVZWHQPTYWHAOB-FQEVSTJZSA-N 478.445 5.282 0 50 JKAA Cc1ccc(OCc2nnc(SCc3csc(-c4ccccc4Cl)n3)n2C)cc1C 20394941 YEFZCTUVZHKRFT-UHFFFAOYSA-N 457.024 6.080 0 50 JKAA Cl/C=C\C(NC(/C=C/Cl)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 25694508 NKQGTCSBCBMXEE-MMUCEYJRSA-N 470.443 7.969 0 50 JKAA Clc1ccc2c(-c3ccccc3)nc(N3N=C(c4cccs4)C[C@@H]3c3cccs3)nc2c1 225515899 LIVOKQYIWQKDJT-OAQYLSRUSA-N 473.026 7.429 0 50 JKAA CCCCCn1c2nc3ccccc3[nH]c-2c(S(=O)(=O)c2ccccc2)c1=NC(=O)c1ccccc1 334157951 AJHYOBNTCATHAH-UHFFFAOYSA-N 498.608 5.233 0 50 JKAA C[C@H](C(=O)O)N(Cc1ccc(Cl)cc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21 393645866 MMDFUSJWEBNNTG-OAHLLOKOSA-N 470.352 6.218 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)NCc2ccco2)cc1 1775975919 MELBSQMPAZWNDM-FTJBHMTQSA-N 469.585 5.977 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3cc(-c4ccc(F)cc4)nc(C)n3)c3c(C)noc3n2)cc1 1776004965 UWWFXYYZVRNVFY-UHFFFAOYSA-N 453.477 5.663 0 50 JKAA CCOc1ccccc1-c1cccc(C(=O)NC2(c3ccccc3Br)CCCCC2)c1 1875338767 LFCVRMHKVWXNCQ-UHFFFAOYSA-N 478.430 7.104 0 50 JKAA O=C(NC1(c2ccccc2)CCCC1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861950 DKNJTSPIOONBNB-UHFFFAOYSA-N 473.580 5.741 0 50 JKAA Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc1 624093 GRDJAKFZZVEZRY-OAQYLSRUSA-N 490.050 5.106 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1ccc(C)c(C)c1)S(=O)(=O)c1ccc(SC)cc1 1063164 RFOJEOQMEFESDH-UHFFFAOYSA-N 484.643 5.258 0 50 JKAA COc1ccccc1NC(=O)c1ccc(Oc2ccc(C(=O)Nc3ccccc3OC)cc2)cc1 1233589 HOJMSFWXLYHJSE-UHFFFAOYSA-N 468.509 6.001 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3sc4c(c3c2=O)CCCC4)cc1 1239235 LPZNDXQZYGYHKE-UHFFFAOYSA-N 491.638 5.374 0 50 JKAA COc1ccc(-c2csc(NC(=O)COc3ccccc3Cl)n2)cc1Br 1315379 AAKUJYPJGWBUMI-UHFFFAOYSA-N 453.745 5.252 0 50 JKAA Cc1cc(C)c(NC(=O)N(Cc2ccc3c(c2)Cc2ccccc2-3)C2CCCCCC2)c(C)c1 1545132 FMLJREWZCZHGGW-UHFFFAOYSA-N 452.642 7.940 0 50 JKAA in-vitro O=C(/C=C/c1cccc(Cl)c1Cl)Nc1ncc(Cc2ccc(Br)cc2)s1 1751177 KEAZBXHHIRKNOW-RMKNXTFCSA-N 468.203 6.455 0 50 JKAA CCCCOc1ccccc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 2104483 KIKDWUZUCPFLSC-QHCPKHFHSA-N 450.564 5.274 0 50 JKAA COc1ccc(-c2nnc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc23)cc1 2291590 AAQNIDPVFJWWOB-UHFFFAOYSA-N 489.582 5.306 0 50 JKAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Br 2389067 DXTFQBWZFOPYGV-JOCHJYFZSA-N 466.331 5.504 0 50 JKAA in-vitro CCc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1 2578221 ZTNBQHRTSAAHGL-UHFFFAOYSA-N 474.354 6.266 0 50 JKAA COc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)cc2C1=O 2590414 RBWXNLPHLXIRGW-UHFFFAOYSA-N 497.547 5.583 0 50 JKAA CCCC(=O)N[C@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2682885 QNDYSYRUMITLFX-LLVKDONJSA-N 471.159 5.258 0 50 JKAA O=C(CCCSc1nnc(SCCCC(=O)c2ccc(F)cc2)s1)c1ccc(F)cc1 2877403 JTOPEVWGGXIPMH-UHFFFAOYSA-N 478.611 6.327 0 50 JKAA O=C(Nc1ccc(-c2noc(-c3ccccc3Br)n2)cc1)c1ccc(Br)o1 2930832 YTNMVZFOCUUBLG-UHFFFAOYSA-N 489.123 5.774 0 50 JKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(Br)c4)c3)nc2c1 2982476 KONQOXWVWSJBNT-UHFFFAOYSA-N 494.414 6.255 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1Cl 3142366 DWSYIKXQUSHSPI-AWEZNQCLSA-N 471.624 5.406 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 9994988 WPHJRLHMTMHOMB-INIZCTEOSA-N 497.060 7.066 0 50 JKAA COc1ccc2cc([C@@H](C)NC3CCN(c4cccc(NC(=O)c5ccncc5)c4)CC3)ccc2c1 11912466 WLTHMBAKLYFOFC-OAQYLSRUSA-N 480.612 5.815 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCOc4ccc([C@@H](O)c5cccnc5)cc4C3)ccc21 11996154 FGRCNYDXJQYPAI-SSEXGKCCSA-N 463.581 5.686 0 50 JKAA CC(C)Cn1c(CNC(=O)C(c2ccccc2)c2ccccc2)nnc1SCc1ccncc1 12243285 RTVIEEVFUZXTLL-UHFFFAOYSA-N 471.630 5.070 0 50 JKAA Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)o1 13755945 QAIOTYIYWLNGAZ-JOCHJYFZSA-N 473.516 7.154 0 50 JKAA C[C@H](c1cccs1)N(C)Cc1cc(-c2ncccn2)ccc1OCC(=O)Nc1ccc2c(c1)CCC2 14881802 IWWMJGYSWWVUET-HXUWFJFHSA-N 498.652 5.904 0 50 JKAA O=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)N[C@@H](c1ccccc1)c1ccncc1 14987255 YJHXOYYHMUNUGE-AJQTZOPKSA-N 489.619 5.626 0 50 JKAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3ccccc3)nc2N(C)Cc2ccccc2)C1 15006582 AQQYOSAJXVQKGP-RUZDIDTESA-N 484.644 5.106 0 50 JKAA Cc1cccc(C)c1-n1nnnc1C1(NCCc2c(C)[nH]c3c(Cl)c(Cl)ccc23)CCCCC1 19848431 ALJOEICLPACAFG-UHFFFAOYSA-N 497.474 6.367 0 50 JKAA O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 45385740 MOQCFMZWVKQBAP-GFCCVEGCSA-N 478.820 5.869 0 50 JKAA in-vitro CC[C@H](C(=O)c1ccccc1)[C@H](c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1 96027404 CEQWENFCDRGOCF-URLMMPGGSA-N 457.614 6.211 0 50 JKAA Cc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 100702325 SYZYFQJFIIKRES-GGAORHGYSA-N 488.212 7.307 0 50 JKAA O=C(O)c1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)ccc1Cl 169616607 CHERTHIULYKQID-HKDRDPIHSA-N 481.935 5.462 0 50 JKAA CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3cccc(Cl)c3)C[C@H]12 230156893 ATKMJTOMDZRCRQ-BDYUSTAISA-N 491.422 5.654 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(OCc3ccccc3)cc2)cc1 245241576 JKISJEOGLJEIQT-IZEXYCQBSA-N 492.575 6.525 0 50 JKAA CCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)[C@H]2ON1c1ccccc1 245328562 VEZFHJVGNZZXTO-IODBPXAYSA-N 450.579 5.370 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc(Br)cc3)C2=C1O 409415573 QMNRIVNPUJUJGG-QHCPKHFHSA-N 492.417 6.300 0 50 JKAA O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1ccc(Cl)c(Br)c1 1875303662 HPMUNWPYUIABRA-UHFFFAOYSA-N 461.690 6.497 0 50 JKAA Cc1ccc(-n2cc(NC(=O)N[C@]3(Cc4ccc(C(F)(F)F)cc4)CCOC3)cn2)c(C)c1 2325828840 SHHDYQMWBJUBTH-QHCPKHFHSA-N 458.484 5.031 0 50 JKAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1cc(-c2ccc(Cl)cc2Cl)[nH]n1 2325842179 QHISDLXGFWZRKX-UHFFFAOYSA-N 475.195 5.564 0 50 JKAA Clc1cc(Cl)cc(Oc2ccc(-c3noc(-c4ccc(-c5ccon5)cc4)n3)cc2)c1 2325878430 OXGMZKQIPUFFBM-UHFFFAOYSA-N 450.281 7.158 0 50 JKAA CCc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)cc1 673822 NUHPSXXEJIVZNP-IRXDYDNUSA-N 493.327 6.121 0 50 JKAA O=C(CSc1nnc(-c2ccccc2Br)n1-c1ccccc1)Nc1cccc(F)c1 997703 WOTTXYBHDPQXCW-UHFFFAOYSA-N 483.366 5.567 0 50 JKAA CC(=O)n1cc([C@H](SCc2ccccc2)[C@@H](NO)C(=O)OCc2ccccc2)c2ccccc21 1082588 DNWGJDISEKOIDS-FTJBHMTQSA-N 474.582 5.367 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1Cl 1122135 JRSHRRUKKVNXJU-UHFFFAOYSA-N 477.992 5.262 0 50 JKAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 1163750 XOLYHZGILNQPCR-UHFFFAOYSA-N 482.911 5.188 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC(C)C)cc4)cc3n2)cc1Cl 1166248 DAUAXCHJVZGZHG-UHFFFAOYSA-N 450.926 5.430 0 50 JKAA CCOc1cc(OCC)c(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1Br 1167088 AHORZPONTPSDFK-JAIQZWGSSA-N 490.375 5.166 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1OC 1177162 UMAPHFVKJUJEOE-UHFFFAOYSA-N 479.989 5.888 0 50 JKAA C[C@]12C(=O)N(c3ccc(OC(=O)c4ccccc4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1183513 NJOWDWJOKWMQKQ-LNBGTRSOSA-N 485.539 5.693 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Br)nnc2-c2ccncc2)cc1 1474825 FVFIHOHKJVMAGU-UHFFFAOYSA-N 480.391 5.131 0 50 JKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(O[C@H](C)C(=O)OCC(C)C)ccc2c1=O 1770207 XKPQSAFGXSLDHX-CQSZACIVSA-N 464.436 5.454 0 50 JKAA Cc1cc(=O)oc2cc(O[C@H](C)C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)ccc12 1787313 VXPIZIYCWISPQX-MRXNPFEDSA-N 461.901 5.392 0 50 JKAA COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1 2205666 HZSKAIRMNVXDAQ-UHFFFAOYSA-N 499.423 5.904 0 50 JKAA CCOC(=O)c1ccc(N[C@H](CC(=O)c2ccc(Br)cc2)c2ccc(O)cc2)cc1 2840754 CPAXVQOXCLKXPH-JOCHJYFZSA-N 468.347 5.758 0 50 JKAA Cc1ccc(CSCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1 2851440 MUGOAIZYYHZANL-UHFFFAOYSA-N 481.672 5.411 0 50 JKAA CCOc1cc(C)ccc1OCc1nnc(SCc2ccc(Br)cc2)n1CC 2859279 NNEDSAKOBZDOLX-UHFFFAOYSA-N 462.413 5.639 0 50 JKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1I 2889634 IWHFEMUCXXJYEG-UHFFFAOYSA-N 456.308 5.820 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2980969 VPLYHBPTDOCOCH-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA Clc1c(Cl)c(Cl)c(Sc2c(-c3ccccc3)nc3sccn23)c(Cl)c1Cl 5297577 VZVSDAVPRYGPPO-UHFFFAOYSA-N 480.656 8.481 0 50 JKAA Cc1ccc(Sc2ccc(N3CCC[C@H](C(=O)Nc4ccc(Br)cc4)C3)nn2)cc1 8592550 HDZYUVRYFMAWPX-KRWDZBQOSA-N 483.435 5.554 0 50 JKAA aggregator Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)n2C)c(Cl)c1 8828861 OHKARYAEYYDBQJ-UHFFFAOYSA-N 462.962 6.074 0 50 JKAA aggregator COc1cccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)c1OCC(=O)O 9804777 ILKGNKYRHYBHLP-UHFFFAOYSA-N 454.526 5.918 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccccc2)cc1OC 11690499 JBSULFQDFNWGEG-GBXCKJPGSA-N 455.341 6.253 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)Cc2ccon2)c2n1-c1ccccc1S[C@@H](c1ccc(F)cc1F)C2 11978558 VTHAOTJHBCLCGD-XMMPIXPASA-N 493.535 5.074 0 50 JKAA C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 13558221 MUCRYNWJQNHDJH-OADIDDRXSA-N 454.695 7.298 0 50 JKAA biogenic,in-vitro O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCc1cc(-c2ccccc2)on1)CC3 14879035 QBVGFKYMFKGEFQ-JOCHJYFZSA-N 496.636 5.393 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCc1ccc(F)c(F)c1)CC3 14982371 RHIMSIGWMDPGMG-IBGZPJMESA-N 465.569 5.016 0 50 JKAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCC(c3ccccc3)c3ccccc3)CC2)cc1 14984379 KURDXKLAMUOWLI-UHFFFAOYSA-N 490.651 5.402 0 50 JKAA CC[C@H](C)CN1CCC(O)(c2ccc3oc(C(=O)NCc4nc5ccccc5s4)cc3c2)CC1 15004606 BGKQLJDZUMLFQX-SFHVURJKSA-N 477.630 5.302 0 50 JKAA COc1ccc(C[C@@]2(CCc3ccncc3)C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2O)cc1OC 16293434 FBNYIIFSTAZMPA-AREMUKBSSA-N 493.947 5.037 0 50 JKAA Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c(C)c1 20357042 CYARDBFHPGMLBU-UHFFFAOYSA-N 451.617 5.254 0 50 JKAA CC[C@H](C)c1ccc(-c2csc(NC(=O)COc3ccc4ccccc4c3)c2C(=O)OC)cc1 20568635 QPYYUTWNAAONPR-SFHVURJKSA-N 473.594 6.886 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc(Br)cc3)=NN1C1(CCCC1)O2 25558790 SHELUANPBAUGEO-GOSISDBHSA-N 452.179 6.570 0 50 JKAA Brc1ccc(Oc2c(Br)cccc2Br)cc1Br 34574482 COPAGYRSCJVION-UHFFFAOYSA-N 485.795 6.529 0 50 JKAA biogenic,in-vitro Cc1ccc(N2C(=O)C[C@@H](Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)c(C)c1 100118035 GOGMNEZMKOGPJX-JOCHJYFZSA-N 473.985 5.991 0 50 JKAA O=C1[C@H]2[C@H](C(=O)N1c1cccc3ccccc13)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216288651 KIKOTLHHUZMWIV-GWIYSAMLSA-N 496.004 5.791 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]21C 253609226 IHOQNBAZWVTKFK-XBXJWMFUSA-N 488.756 9.174 0 50 JKAA COc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(OCc6ccccc6)cc5)no4)c3CO2)cc1 263617675 OZLIMYROJSZIBQ-VWLOTQADSA-N 480.524 5.459 0 50 JKAA COc1ccc(-c2nc(C)c(C(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)s2)cc1 1775971977 QDYKNPJZTUXABO-QHCPKHFHSA-N 497.620 5.297 0 50 JKAA CN(C[C@@H](O)COc1cc(Cl)cc(Cl)c1)C(=O)NC[C@]1(Cc2ccccc2)C=CCCC1 1875346691 LUUHIRYJDOSLNL-RCZVLFRGSA-N 477.432 5.344 0 50 JKAA Cc1ccc(Nc2nc(COC(=O)c3ccc4noc(-c5ccc(F)cc5)c4c3)cs2)cc1 1875352835 REPCQWVMXMFOAG-UHFFFAOYSA-N 459.502 6.499 0 50 JKAA C[C@H](NC(=O)N[C@H](C)c1ccc(OCC(F)(F)F)cc1)c1ccc(Cl)c2ccccc12 1875357991 FBXFUPZNVHHPRX-CABCVRRESA-N 450.888 6.556 0 50 JKAA Cc1ccc(NC(=O)C2(N(C(=O)c3ccc(-n4cnnn4)cc3)c3ccc(C)cc3)CCCCC2)cc1 719177 REHQNLZXFNBWSM-UHFFFAOYSA-N 494.599 5.268 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1)c1ccccc1 888081 JDHWBWMTAQUBOU-UHFFFAOYSA-N 498.004 5.019 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc(Cl)cc4)cc3n2)cc1C 2738169 OPFZXWGFBPUIAR-UHFFFAOYSA-N 458.871 5.615 0 50 JKAA Cc1ccc(NC(=O)Nc2nnc(CSCCOc3ccc(Br)cc3)s2)cc1 2828084 MDQMZERRSAEMQY-UHFFFAOYSA-N 479.425 5.565 0 50 JKAA O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCN(c2ccc(F)cc2)CC1 2886593 PFCDHMLMPZBVEL-UHFFFAOYSA-N 477.543 5.165 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Br 2982547 MDRKRGXDFDKZCQ-UHFFFAOYSA-N 498.427 5.861 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl 2984094 VEBQSNIMEVKSGF-UHFFFAOYSA-N 457.688 5.801 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc2c(c1)CCCC2 2993161 RIFYHOKPTMBSSH-WJOKGBTCSA-N 461.561 5.726 0 50 JKAA O=C(Nc1cccc(NC(=S)NC(=O)c2cccc3ccccc23)c1)c1ccc(Cl)cc1Cl 3002994 WHCOQWRUMGWROA-UHFFFAOYSA-N 494.403 6.526 0 50 JKAA CCCC(c1c(C)n(C)n(-c2ccccc2)c1=S)c1c(C)n(C)n(-c2ccccc2)c1=S 4551906 DNPBPKLHEUOILM-UHFFFAOYSA-N 462.688 6.953 0 50 JKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1OC 6427574 SJVYJMDDPPQRJK-HNNXBMFYSA-N 492.373 5.568 0 50 JKAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC[C@@H]1c1nc2cc(F)ccc2[nH]1 11909809 PRNUSSOUKCTDRZ-VWNXMTODSA-N 476.577 5.063 0 50 JKAA COc1cccc2c1OCCCN(C(=O)c1cc(C(c3ccccc3)c3ccccc3)no1)C2 12053722 VZIZBPKQWWLYJU-UHFFFAOYSA-N 454.526 5.288 0 50 JKAA COc1cc(/C=C2\SC(=N)N(c3ccc(OC(F)(F)F)cc3)C2=O)cc(Cl)c1OC 12418446 KDJAGVFFOUUMAK-VBPVLXCYSA-N 458.845 5.311 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 12849578 QSBRYZVGOOEDNI-UHFFFAOYSA-N 450.342 5.686 0 50 JKAA COc1ccccc1C1=NN(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Br)cc2)C1 13809967 FMEMYGTVOIHEMN-OAQYLSRUSA-N 469.766 6.103 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NC3CCCCCC3)cnc2n1CCc1c[nH]c2ccccc12 14743469 QXXDFRKYUQMUGI-UHFFFAOYSA-N 487.604 5.640 0 50 JKAA Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1 34037183 JXSVVZKPEDIRTN-DHZHZOJOSA-N 467.508 5.305 0 50 JKAA in-man COC(=O)c1sc2nc(CN(C)[C@@H](C)c3cccs3)ccc2c1NC(=O)c1ccccc1 55283473 KHXITVDDOYJKHA-HNNXBMFYSA-N 465.600 5.590 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1Br)O2 100701781 FZHYSUUOLZKSHD-UNMCSNQZSA-N 474.185 6.998 0 50 JKAA CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 143595235 LBUYNAOGDHTSOT-QZNHQXDQSA-N 499.350 5.149 0 50 JKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 226630447 YUEJZPXZJDFDFS-ZBVBGGFBSA-N 465.980 6.380 0 50 JKAA Clc1ccc(C2=NN3[C@H](c4ccc(OCc5ccccc5)cc4)Oc4ccccc4[C@H]3C2)cc1 239425714 VBCDBEBYRFVJGH-PXJZQJOASA-N 466.968 7.161 0 50 JKAA CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)ccc12 253369752 HUBMQGFHQKRHNE-HXUWFJFHSA-N 459.583 5.679 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2C[C@H](O)[C@@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1 257349253 MUKOGWNBXRLZHQ-RNAPHKDISA-N 474.682 5.335 0 50 JKAA CC(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCCC2)cc1 1775975733 KSWZLWYKFXVMCU-MUUNZHRXSA-N 467.613 6.575 0 50 JKAA CC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@H]2C 1848443790 NMSBQRSQYHTTIB-BGSCKIFFSA-N 457.699 5.626 0 50 JKAA O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@]12CCCCCC2(F)F 1857779524 FTRGVLUKDPZJOP-WIOPSUGQSA-N 455.501 5.538 0 50 JKAA O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2Cl)oc1NC[C@H]1CCCO1 1857800347 FQISPKDWTPAWFZ-CQSZACIVSA-N 453.347 5.072 0 50 JKAA CC(C)(C)c1ccc(N(C(=O)c2ccccc2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1875362592 LHYSGKKBYLWACR-MHZLTWQESA-N 469.629 6.216 0 50 JKAA CCOc1ccc([C@@H](NC(=O)c2ccccc2SCc2cn3ccccc3n2)C(F)(F)F)cc1 2325820660 YGCFMZPXNVVUIL-HSZRJFAPSA-N 485.531 6.059 0 50 JKAA NC[C@@H](CC(=O)Nc1cc(Cl)cc(-c2ccncc2)c1)c1ccc(Br)s1 2325862270 OJDQGPLQUYJTBB-CQSZACIVSA-N 450.789 5.297 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1cccc3[nH]c4ccccc4c13)CC2 2325862496 WFOQNENLCILELA-NDEPHWFRSA-N 454.595 6.548 0 50 JKAA Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)cc1 648136 FNWZNKQZOLIJAB-FUHWJXTLSA-N 479.300 5.867 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccc(Cl)cc1 1145660 AUSBJJKTYCYTGJ-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA COC(=O)c1ccc(COc2ccc3c(=O)c(Oc4ccccc4Cl)c(C)oc3c2)cc1 1158657 LTTYONXWNZCDGJ-UHFFFAOYSA-N 450.874 5.913 0 50 JKAA O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1nc(-c2ccccc2)cs1 1166360 HPONXZZNAULXHX-UHFFFAOYSA-N 478.599 5.382 0 50 JKAA CCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c1 1173961 WDWLIJOQMUREID-UHFFFAOYSA-N 488.396 5.771 0 50 JKAA CCOC(=O)c1oc2cc(OC(=O)c3ccccc3C)ccc2c(=O)c1-c1ccc(OC)c(OC)c1 1322258 FBXCKQSFMWCANX-UHFFFAOYSA-N 488.492 5.182 0 50 JKAA biogenic Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4cccc(Br)c4)ccc3c2=O)c1 1774660 VNWONHRKWRRDHY-UHFFFAOYSA-N 465.299 6.184 0 50 JKAA COc1cccc(-c2cc(C(=O)N[C@H](C)c3cccc(OC)c3)c3cc(Br)ccc3n2)c1 2108397 KEHUJHGOYDPQIZ-MRXNPFEDSA-N 491.385 6.173 0 50 JKAA Cc1ccc(N[C@H](NC(=O)c2ccccc2)C(Br)(Br)Br)cc1 2706755 NREAJZQUFAGURI-OAHLLOKOSA-N 491.021 5.002 0 50 JKAA CCc1ccccc1NC(=O)c1cc2c(n(-c3ccc(Cl)c(Cl)c3)c1=O)CC(C)(C)CC2=O 2841122 UMOROVXMBMODPZ-UHFFFAOYSA-N 483.395 6.114 0 50 JKAA O=C(OCc1cccc(C(=O)Oc2ccccc2)c1)c1cccc(-c2nnc(-c3ccccc3)o2)c1 2862936 ZGACRXQJEDQUIG-UHFFFAOYSA-N 476.488 5.980 0 50 JKAA O=C(Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1cccc(Cl)c1Cl 2999776 QYIZVEBRNARCPH-UHFFFAOYSA-N 452.124 7.361 0 50 JKAA O=c1/c(=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)sc2nc3ccccc3n12 8426052 XRKHHIMTBHCHFD-CIAFOILYSA-N 453.350 5.343 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)c2cccc(C)c2C)cc1 9891826 KYDYSKBLCBOVLZ-UHFFFAOYSA-N 490.669 5.288 0 50 JKAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccc(Cl)cc2)C4)cs1 12325747 PMESEOCENSKGEG-KSSFIOAISA-N 485.078 5.175 0 50 JKAA C[C@](CNC(c1ccccc1)c1ccccc1)(NS(=O)(=O)c1ccccc1)c1ccccc1 12383515 ZAJOSUSKKUEFRA-MUUNZHRXSA-N 456.611 5.260 0 50 JKAA O=C1c2ccccc2C(=O)N1CCCOc1ccc(CN(C(=O)c2cccc(Cl)c2)C2CC2)cc1 12455129 VVXAZXJENSZBSQ-UHFFFAOYSA-N 488.971 5.210 0 50 JKAA Cc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(C)cc2)cc1 13563350 SDZQONZLBOHYRE-NTEUORMPSA-N 478.333 5.778 0 50 JKAA Cc1ccc(C2=NN(c3nc(-c4cccs4)cc(C(F)(F)F)n3)[C@@](O)(C(F)(F)F)C2)cc1C 13643013 LGQOFBJYRKQKIT-IBGZPJMESA-N 486.441 5.706 0 50 JKAA CCC(=O)N(Cc1cc2ccc(SC)cc2nc1-c1ccc(Cl)cc1)C[C@@H]1CCCO1 14996719 LKFLLFRVQMTOTB-NRFANRHFSA-N 455.023 6.195 0 50 JKAA CC[C@@H](C)CN1CCC(O)(c2ccc3oc(C(=O)NCc4nc5ccccc5s4)cc3c2)CC1 15004604 BGKQLJDZUMLFQX-GOSISDBHSA-N 477.630 5.302 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3cccs3)ccc2c1NC(=O)C1CCCCC1 15069472 JCAKGLDRPUXUKD-HNNXBMFYSA-N 471.648 5.856 0 50 JKAA CCOC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 17143459 GUUTYHPPWUKZQX-YSGRDPCXSA-N 453.991 6.472 0 50 JKAA CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2csc3c2CC[C@H](C)C3)n1C 20213423 YRXIQQHLYXYSLK-HNNXBMFYSA-N 454.665 5.524 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccccc1OC(F)F 20214421 IJZUGIBQQVJZTN-UHFFFAOYSA-N 473.332 5.604 0 50 JKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C(C)(C)C)cc3)nc21 20604076 WATUDEIMPGZIPA-UHFFFAOYSA-N 485.531 6.435 0 50 JKAA c1ccc(-c2cccc(Nc3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c2)cc1 147117181 BTGTUYUUWJAEQW-UHFFFAOYSA-N 485.630 9.460 0 50 JKAA CCc1ccc(OCc2nnc(SCC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)n2CC(C)C)cc1 253387392 SLEXADNRVKUWLC-FGCOXFRFSA-N 487.710 6.172 0 50 JKAA CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 257358451 UOLJGJFAVGOXAH-LGJIMMNSSA-N 458.771 8.676 0 50 JKAA Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 685944818 AQLBWGJUCFIHGR-AREMUKBSSA-N 485.515 5.293 0 50 JKAA O=S(=O)(N[C@H](c1c[nH]c2cccc(F)c12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 1776002448 WEFWAHBZOLMMKV-OAHLLOKOSA-N 456.153 5.350 0 50 JKAA Cc1cc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCCCC3)no2)ccc1OC(C)C 1857799425 AYRNKEWBISJEGK-XMMPIXPASA-N 482.024 6.048 0 50 JKAA Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 538314 JUQLTPCYUFPYKE-UHFFFAOYSA-N 477.580 5.483 0 50 JKAA biogenic,investigational CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1Br 664247 SCCOBXCDXSGKRN-UHFFFAOYSA-N 459.413 5.081 0 50 JKAA CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cc1ccc(OC)c(OC)c1 668893 VFJQNSGKSOCMSQ-UHFFFAOYSA-N 459.951 5.444 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1OC 995756 YDELJPLWCWXVHQ-UHFFFAOYSA-N 452.432 6.190 0 50 JKAA Cc1ccccc1Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@]3(C)C2=O)cc1 1179623 QMGNVTNNVDMETM-JBNACGBESA-N 471.556 6.574 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2ccc(Cl)cc2)cc1 2074044 VKSQRAVIPHMFMY-UHFFFAOYSA-N 477.033 6.552 0 50 JKAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12 2781059 KNZIFZIYBRJBAK-CYBMUJFWSA-N 454.427 5.594 0 50 JKAA Cc1nn(Cc2cccc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)c2)c(C)c1Cl 2796409 QUPIPXCNYKVCPY-UHFFFAOYSA-N 478.379 6.338 0 50 JKAA CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1 2826409 IENCRUAEBLDYSO-GOSISDBHSA-N 461.587 5.551 0 50 JKAA CCc1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1ccc(Cl)cc1Cl 2836865 SPTWKWNYWXRFOW-UHFFFAOYSA-N 482.194 7.367 0 50 JKAA COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1Br 2865923 QDZIKPQIWRVTFB-UHFFFAOYSA-N 453.361 5.664 0 50 JKAA COc1ccc(OC)c(NC(=O)CNC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c1 2869433 GTLWTPDSUFRHEM-UHFFFAOYSA-N 473.765 5.247 0 50 JKAA Brc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 3000769 VJDFOHZUHIUSSH-OAQYLSRUSA-N 477.387 6.097 0 50 JKAA COc1ccc(-c2ccc(C(=O)N3CCC[C@H](c4nc(SC[C@@H]5CCCO5)ncc4C)C3)o2)cc1 12150710 BEQYQGNVWGYGJL-UNMCSNQZSA-N 493.629 5.345 0 50 JKAA Brc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 12564823 BGKGWSRCKWNDCW-IFMALSPDSA-N 484.191 6.454 0 50 JKAA O=C1C[C@H](C(=O)N2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c2ccccc21 15002124 GGODPXZXPSDWGQ-DHLKQENFSA-N 474.564 5.282 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc(SC)cc3)CC2)N(C)C(=O)c2ccco2)c1 15003654 MDMCCYMUSLWEGA-RUZDIDTESA-N 492.641 5.246 0 50 JKAA O=C(O)COc1ccc(Br)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 15016543 SXVZYTQCMNPMCH-UHFFFAOYSA-N 475.342 6.055 0 50 JKAA COc1cccc(N2CCN(C(=O)c3cc(-c4cccc(C)c4)nc4ccc(C)cc34)CC2)c1 16392351 SUOYDGOTASRYLF-UHFFFAOYSA-N 451.570 5.490 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1OC 19800348 BSZUKGJENPOVQO-HYBUGGRVSA-N 455.341 6.253 0 50 JKAA COc1c(Cl)cc(Cl)cc1[C@H](Nc1cccc(C)c1)P(=O)(OC(C)C)OC(C)C 22017839 VMUXGDBQBXEKAM-OAQYLSRUSA-N 460.338 7.464 0 50 JKAA CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1 34946588 QSPOQCXMGPDIHI-UHFFFAOYSA-N 458.606 5.014 0 50 JKAA investigational Cc1ccsc1CN1CCN(c2cccc3c2C(=O)N(Cc2ccc(C(F)(F)F)cc2)C3=O)CC1 67675777 NXDUZECNZJQREE-UHFFFAOYSA-N 499.558 5.194 0 50 JKAA O=C(c1ccccc1OCCOc1ccccc1)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 110347563 ZDZDCMREJHWABD-OAQYLSRUSA-N 487.531 5.353 0 50 JKAA COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc2c1OCO2 118913505 OENMPHULXSOBTB-DZYYHHAPSA-N 454.607 5.182 0 50 JKAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245309741 FVNNIZBJYDGJKY-NCYKPQTJSA-N 469.368 5.124 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4[C@H](C)CCC[C@H]4C)c(Cl)c3N2)cc1 245380557 YOETVQNKBADGSU-UTJXIGIESA-N 470.923 5.609 0 50 JKAA Cc1nn(C)c(C)c1CN(C(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccccc1 252494174 NNBBSDASTAQLKH-UHFFFAOYSA-N 465.351 5.301 0 50 JKAA O=C1C[C@H](c2ccccc2OCc2ccccn2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586669 WTRSJCDXVHFQNI-XMMPIXPASA-N 459.549 6.138 0 50 JKAA biogenic CN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1 299789051 WJEYDAZQORJGLA-MUUNZHRXSA-N 470.592 5.298 0 50 JKAA C[C@@H](Oc1ccc(Br)cc1F)C(=O)Nc1c(C(=O)Nc2ccccc2)oc2ccccc12 1775976335 LJBQJQWMAODQJP-CQSZACIVSA-N 497.320 5.993 0 50 JKAA COc1ccc(-c2nc(C[C@@H]3CC4(CCOCC4)CO3)n(Cc3cccc(Cl)c3Cl)n2)cc1 1875347767 RXBSYYKJKVECPH-HXUWFJFHSA-N 488.415 5.437 0 50 JKAA CC(C)(C)CNC(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)c1 1875352490 JHZUOBXFULFWHK-UHFFFAOYSA-N 476.968 5.698 0 50 JKAA FC(F)(F)c1ccc(OCc2nc(-c3ccc4scc(Br)c4c3)no2)cc1 2325878134 FXODJMPJGGNLEM-UHFFFAOYSA-N 455.255 6.312 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(Oc5ccccc5)cc4)c3n2)cc1 649570 QJVBUINKEMNBKR-UHFFFAOYSA-N 486.478 6.387 0 50 JKAA COc1ccc(CN(CC[C@H](c2ccccc2OC)[C@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 856800 IBRKOWZDJXRAHJ-ZCYQVOJMSA-N 491.628 6.318 0 50 JKAA biogenic COc1cc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc(OC)c1 1074159 KWVMFGAGUJTQPM-UHFFFAOYSA-N 464.319 5.329 0 50 JKAA Cn1c(COc2ccccc2Cl)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 1147901 RXQUSIBPSNABEO-UHFFFAOYSA-N 495.029 5.969 0 50 JKAA O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1cc(Br)ccc1Cl 1179955 VCEPNSGZBONXMA-UHFFFAOYSA-N 460.784 5.215 0 50 JKAA COC(=O)c1sc(NC(=O)c2sc3cccc(Cl)c3c2Cl)c(C(=O)OC)c1C 2759461 MCFJNWRZRLEIIV-UHFFFAOYSA-N 458.344 5.404 0 50 JKAA COc1cc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)ccc1OCc1ccc(Cl)cc1 2982559 UMNYOSHJIDBEDS-UHFFFAOYSA-N 487.383 5.670 0 50 JKAA CSc1ccc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2cc(Cl)ccc2SC)cc1 3106270 NBRNAQDEOXGMAR-UHFFFAOYSA-N 477.438 6.942 0 50 JKAA Cc1ccc(NC(=S)N[C@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c(C)c1 3130585 GEVJSBMETISKOB-MRXNPFEDSA-N 460.814 5.213 0 50 JKAA Cc1nc(NCc2c[nH]nc2-c2ccc(Cl)cc2)sc1-c1ccn(C[C@H]2CCCCO2)n1 11785242 UOKIMJYCVQYBDG-LJQANCHMSA-N 469.014 5.540 0 50 JKAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1)Cc1cccc2ccccc12 11813732 FDZNUPNYFWTXIT-XMMPIXPASA-N 484.665 6.465 0 50 JKAA Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4ccc(F)cc4Cl)c(C)o3)c2)s1 11871763 FSKKJIBJTDSPQS-UHFFFAOYSA-N 483.952 5.995 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc(F)cc3)CC2)N(C)C(=O)c2ccsc2)c1 11967705 UNLTZVFQYXQWGN-RUZDIDTESA-N 480.605 5.132 0 50 JKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)C2(c4ccc(Cl)cc4)CC2)C3)cc1OC 12204440 WVOWWLYJLRESRO-UHFFFAOYSA-N 493.987 5.486 0 50 JKAA COc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC2CC2)c2ccccc12 12211758 TVOBNUQIHMTCOI-QPPBQGQZSA-N 450.579 5.001 0 50 JKAA Cc1ccc([C@H](C)CCN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)o1 12458980 OVXIHLPSSUMZOR-HXUWFJFHSA-N 450.583 5.023 0 50 JKAA O=C(NCc1ccccc1)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1 13739099 ZZEKOUJVLXMVKA-JJIBRWJFSA-N 456.929 5.687 0 50 JKAA O=C(Cc1ccsc1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 14992861 UJDFUBVINKLRQG-DEOSSOPVSA-N 498.044 5.980 0 50 JKAA COc1c(Cl)cc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)cc1Cl 16320020 CIVKWBRFVNJLKS-UHFFFAOYSA-N 452.407 5.365 0 50 JKAA Cc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)cc1 16361371 SVDYNULBEARKHI-QFIPXVFZSA-N 494.772 6.263 0 50 JKAA CC1(C)C[C@@]2(CCCN(Cc3nc4c(c(=O)[nH]3)C3(CCCCC3)Cc3ccccc3-4)C2)CCO1 19782239 DJNATJHMUNFNFS-MUUNZHRXSA-N 461.650 5.366 0 50 JKAA biogenic Clc1ccccc1[C@H](c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 20033419 KYPSJWDVTHREPF-SANMLTNESA-N 481.003 5.381 0 50 JKAA CSc1nc2sc3c(c2c2nnc(SCc4cccc5ccccc45)n12)CCN(C)C3 20057682 GHHYITOGDNGWHP-UHFFFAOYSA-N 463.657 5.494 0 50 JKAA CCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 25560794 SOXWAZPRJUQMAH-GFCCVEGCSA-N 451.634 5.283 0 50 JKAA Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 33086782 BLKPZCIGWYFLJV-HNNXBMFYSA-N 461.469 5.059 0 50 JKAA CC(C)(C)OC(=O)N[C@@H](Cc1c(C(C)(C)C)[nH]c2c(C(C)(C)C)cc(C(C)(C)C)cc12)C(=O)O 44831639 GJLLQOSDGIXIFW-FQEVSTJZSA-N 472.670 6.581 0 50 JKAA Cc1nc(NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)sc1-c1nc(-c2cccs2)no1 1775976031 NUOZNCSQHXDTEU-CABZTGNLSA-N 455.392 5.760 0 50 JKAA O=C(Nc1ccccc1)[C@@H](c1ccccc1)N1CC[C@@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1 2325827221 ZNWIGIBYNPNGKW-PXDATVDWSA-N 493.489 5.017 0 50 JKAA Cc1cccc(OCC(=O)Nc2ccc(Cc3ccc(NC(=O)COc4cccc(C)c4)cc3)cc2)c1 704586 JELZOBNWZMSNRQ-UHFFFAOYSA-N 494.591 5.929 0 50 JKAA CN(C)c1ccc([C@H](CC(=O)c2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1 992827 XTGVTKMXDIOMHL-QHCPKHFHSA-N 472.404 5.303 0 50 JKAA Cc1c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(=O)n(-c2ccccc2)n1C 1115188 UCDVRDITSBXAEZ-UHFFFAOYSA-N 468.944 5.605 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(OC)c(Br)c4)ccc3o2)cc1Cl 1158199 ZHEZUMADCROMSB-UHFFFAOYSA-N 487.737 6.180 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccccc4)o3)C2=O)cc1 1166447 DIJZQTIJCCXSID-UYRXBGFRSA-N 450.541 5.414 0 50 JKAA COC(=O)c1c(NC(=O)c2cc3cc(OC)ccc3oc2=O)sc2c1CC[C@@H](C(C)(C)C)C2 1791777 SGZMOUBLFOEYQH-CQSZACIVSA-N 469.559 5.053 0 50 JKAA Cc1ccc2oc(-c3ccc(Br)c(NC(=O)c4cc(Cl)ccc4Cl)c3)nc2c1 1882921 SNFPIVDRZSOSTC-UHFFFAOYSA-N 476.157 7.125 0 50 JKAA Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 1895505 UCJGJABZCDBEDK-UHFFFAOYSA-N 470.613 6.331 0 50 JKAA fda CN(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 2074795 UCQIYQJHXVLJTD-UHFFFAOYSA-N 467.738 7.920 0 50 JKAA Cc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1Cl 2847895 FTAXUTCXOPOPJW-UHFFFAOYSA-N 465.143 5.033 0 50 JKAA Cc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)cc1 2859390 SZNWNRJISIZXSN-HSZRJFAPSA-N 464.348 6.462 0 50 JKAA O=C(O)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)cc1 2921281 NAQOLNGSQBINHO-UHFFFAOYSA-N 492.578 8.443 0 50 JKAA CC1(C)Cc2c(sc3nc(SCCOc4ccccc4)n(Cc4ccccc4)c(=O)c23)CO1 2957856 WZSLSWKLBMHOGY-UHFFFAOYSA-N 478.639 5.529 0 50 JKAA Cc1ccc(-c2csc(NC(=O)CCC(=O)OCC(=O)c3ccc(Br)cc3)n2)cc1 3000605 HMLFZCPHTODYOV-UHFFFAOYSA-N 487.375 5.026 0 50 JKAA O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br 4261875 ZDTNHRWWURISAA-UHFFFAOYSA-N 490.103 5.191 0 50 JKAA Cc1nc2sc(C3=Nc4ccccc4C(c4ccccc4)(c4ccccc4)O3)c(N)c2c(C)c1Cl 8892101 ZAXUELXUWORHOA-UHFFFAOYSA-N 496.035 7.549 0 50 JKAA CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]12 9777536 DVHOLFIMQUBUPJ-FCCHYQJHSA-N 479.551 5.931 0 50 JKAA CCCCN(C)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccc3c(c1)OCO3)C2 12055288 JPPDVLOGIDZOBX-VWLOTQADSA-N 476.598 5.136 0 50 JKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3ccc(O)c(Cl)c3)C2)cc1 12058208 RFLFASDGHWWOFX-FQEVSTJZSA-N 450.966 5.572 0 50 JKAA CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1CNCc1cnc2ccccc2c1 12099920 WIOOFGPFZZPKRG-UHFFFAOYSA-N 499.596 5.019 0 50 JKAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)N3CCC[C@@H]4CN(Cc5ccccc5)CC[C@@H]43)cc2)c1 12512298 VOYUYEHLVUESMV-NAKRPHOHSA-N 498.623 5.062 0 50 JKAA Cc1ccc(C2=NN(c3nc(-c4cccs4)cc(C(F)(F)F)n3)[C@](O)(C(F)(F)F)C2)cc1C 13643017 LGQOFBJYRKQKIT-LJQANCHMSA-N 486.441 5.706 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)OCO3)CC1 14965085 DBGMFLFAVWZPFH-HSZRJFAPSA-N 480.605 5.211 0 50 JKAA Cc1cc(C)n(-c2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)n1 19938649 DVZXJKJXNGYGIS-UHFFFAOYSA-N 450.586 5.037 0 50 JKAA Clc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100730756 JCFYJVDTIWYNAV-IRLDBZIGSA-N 474.185 6.998 0 50 JKAA CCCC[C@@H]1C[C@@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@H]3C[C@H]3CCCC)c(C)c2)cc1C 239284782 CARRQEJFTYOYJF-XPGKHFPBSA-N 460.662 7.500 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@@]34C=C[C@@]13c1c(ccc3ccccc13)CC4)C2 248327615 AMTKVMCNGZUYCT-YEICIRIOSA-N 491.635 5.458 0 50 JKAA COCc1c(-c2nc(CCOC3CCCCC3)nn2-c2ccc(OC)cc2)oc2ccccc12 1875348012 FQSKCZXIVKMJBF-UHFFFAOYSA-N 461.562 5.727 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=O)c4ccccc4I)cc3)nc2c1 824713 GMFNFXZLXWNQRV-UHFFFAOYSA-N 454.267 5.660 0 50 JKAA Cc1ccccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1 1051453 ZZMBKIQGODQIEJ-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA C[C@H]1C[C@H](N(C(=O)Nc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)Nc1ccccc1 1101580 OBRZFAYICWFDHA-DWACAAAGSA-N 476.580 7.297 0 50 JKAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)cc2)no1 1116389 UHCYCHHRWKDDJI-HSZRJFAPSA-N 479.583 5.256 0 50 JKAA Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)c(C)c2cc1C 1129209 KKRFVBHXTSXYFD-UHFFFAOYSA-N 462.571 5.431 0 50 JKAA CC(=O)Nc1ccc(N2C(=O)c3ccc(Oc4ccc(Br)cc4)cc3C2=O)cc1 1154605 BTZNRTZJDYPDFJ-UHFFFAOYSA-N 451.276 5.000 0 50 JKAA CCOC(=O)[C@H](CC)Oc1cc2oc(C)c(-c3nc4ccccc4s3)c(=O)c2cc1CC 1836952 HYDMWQXAJJGSPQ-SFHVURJKSA-N 451.544 5.661 0 50 JKAA O=c1c2cnn(-c3ccccc3)c2nc(-c2ccc(Br)cc2)n1-c1ccc(F)cc1 2452267 WPQHRZBAWPIZPT-UHFFFAOYSA-N 461.294 5.140 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 2748284 DJYYQOPSBJLDIC-UHFFFAOYSA-N 466.324 6.461 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(Br)ccc2OC(F)F)sc2c1CCC2 2791267 JKOVPVOZPVCPJN-UHFFFAOYSA-N 460.296 5.030 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3Cl)c3ccccc3n2)cc1OC 2867668 DRVPZPUJAMMCRT-UHFFFAOYSA-N 497.776 6.587 0 50 JKAA COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1Cl 2873167 NVMCIASVVIZWMY-UHFFFAOYSA-N 479.385 5.672 0 50 JKAA COc1ccc(-n2c(SCc3ccc(Br)cc3)nc3sc4c(c3c2=O)CCC4)cc1 2891821 HPCVLXIMOHFRMB-UHFFFAOYSA-N 499.455 5.999 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3)nc2c1 2983082 UEIJUOPAYQTMRJ-UHFFFAOYSA-N 480.387 6.001 0 50 JKAA CC(C)C(NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)C(C)C 2989122 IEDITSKJGIEWIQ-UHFFFAOYSA-N 490.975 5.351 0 50 JKAA O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc2c3c(cccc13)CC2 2993295 ZIFVQKLRRDJMIH-XIFFEERXSA-N 483.567 6.099 0 50 JKAA CCc1ccc(NC(=S)NCCCN(C(=S)Nc2ccc(CC)cc2)C2CCCCC2)cc1 8846837 RMKMNHFTHGTXFB-UHFFFAOYSA-N 482.763 6.520 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(C)ccc4n3)[C@@H](c3ccccc3)C2)cc1 8989944 LAANAUSEXRBRJI-GDLZYMKVSA-N 470.576 6.970 0 50 JKAA Cc1ccc(CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(Cl)c2)cc1 9291032 RTJBAHCCCQXLPZ-UHFFFAOYSA-N 463.994 5.008 0 50 JKAA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(Cc1cccc(C(F)(F)F)c1)CC2 11788065 PPHJXMJXIQBGLX-RPWUZVMVSA-N 460.540 5.225 0 50 JKAA CCOc1cc(CN2CCC([C@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)ccc1O 12156623 LYCIBZJCNJRFFA-MHZLTWQESA-N 459.634 5.141 0 50 JKAA COc1ccc(C2(C(=O)N[C@H](C)c3nnc(SCc4ccccc4C)n3C)CCCC2)cc1 12281183 AXBDCVWRUZZFJN-LJQANCHMSA-N 464.635 5.114 0 50 JKAA COc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1cc2ccccc2o1 12380787 OGUZPXIGUPUQJS-CQSZACIVSA-N 499.350 6.407 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccccc3-c3ccco3)cnc2n1CCC(C)C 14538341 RMKNPEHHWRRPLR-UHFFFAOYSA-N 474.561 5.700 0 50 JKAA CCc1ccc(CNc2cnc3c(c2)c(NC(C)=O)c(C(=O)OC)n3CCc2c[nH]c3ccccc23)o1 14746348 SWCMGALXKLICTD-UHFFFAOYSA-N 499.571 5.273 0 50 JKAA CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2cc(Cl)c(OC(C)C)c(Cl)c2)NC(=O)N1 16474857 RMTTVPNARHAHFS-HXUWFJFHSA-N 462.377 5.664 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc([C@H]3C[C@@H]3c3ccc(Cl)cc3)n2CC)cc1 20214536 ISHLRFQVSIEENH-UXHICEINSA-N 456.999 5.352 0 50 JKAA C=COCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCCCOC=C)cc2)cc1 25761173 JMMWOHABPRLJFX-UHFFFAOYSA-N 482.577 6.255 0 50 JKAA COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 28065051 GYUAYVDBXCCCMZ-OAQYLSRUSA-N 452.004 6.889 0 50 JKAA CCN(CC)c1ccc2c(c1)Oc1ccc(Nc3ccccc3)cc1[C@@]21OC(=O)c2ccccc21 31392997 SVTBGPICDZDBFU-PMERELPUSA-N 462.549 6.844 0 50 JKAA FC(F)(F)c1ccc(-c2ncc(-c3cnc(-c4ccc(C(F)(F)F)cc4)s3)s2)cc1 86012986 YPPDUFZJMJWOLJ-UHFFFAOYSA-N 456.436 7.638 0 50 JKAA Cc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100702677 JGWVGCMSZDVOCI-GGAORHGYSA-N 453.767 6.653 0 50 JKAA CC(C)c1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4nnc(S)n4C[C@H]4CCCO4)cc3N2)cc1 239105227 IBJVGCNURCNLNI-ZIFCJYIRSA-N 492.571 5.393 0 50 JKAA CN(C)Cc1nc(COc2ccc([C@H]3CC[C@H](N(C)C(=O)c4ccc(Cl)cc4)CC3)cc2)cs1 240244199 DKVKLGGJKOBWFU-OGAOHHHESA-N 498.092 6.236 0 50 JKAA O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247749707 RRBLMQDNOVZMLU-LWSSLDFYSA-N 495.406 5.520 0 50 JKAA CC(C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@]45CCC[C@H]4[C@@]2(CC[C@@H]2[C@]4(C)C(=O)O[C@]2(C)CC[C@H]4O)[C@H]1N5C3 252498430 RBVPIMQHYHLJGS-RJSAYMODSA-N 469.710 5.565 0 50 JKAA biogenic COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13c4c(OC)ccc(OC)c4[C@H](C[C@H]12)[C@H](C(C)C)[C@H]3O 252693501 DLBTTXKMLBYQCR-ARDGCRFRSA-N 470.650 5.471 0 50 JKAA biogenic CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 253503840 AGJMWDANXUULDD-GYMVPFGZSA-N 471.682 5.035 0 50 JKAA biogenic C[C@H]1C[C@@H](C)CN(CCC(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C1 1772492305 UZYZRISMGTUDCJ-CJBUAJIFSA-N 457.699 5.878 0 50 JKAA O=C(Nc1ccc(F)c(Cl)c1)C1CCN(Cn2[nH]c(-c3ccc(Cl)cc3)nc2=S)CC1 1875320200 KYOJHEMHMJFOKT-UHFFFAOYSA-N 480.396 5.362 0 50 JKAA O=C(COC(=O)[C@@H](Cc1ccccc1)Cc1ccc(Cl)cc1)NCc1ccccc1C(F)(F)F 1875346358 AWGAUKVXWNNBEN-NRFANRHFSA-N 489.921 5.620 0 50 JKAA COc1ccc2ccccc2c1CN(C(=O)C[C@@H]1C(=O)Nc2cc(Cl)ccc21)C1CCCC1 1875346902 OHYHXXPHRWUMGY-QFIPXVFZSA-N 462.977 5.899 0 50 JKAA O=C(NCc1ccc(-c2ccc3ccccc3c2)cc1)N[C@H]1Cc2n[nH]cc2[C@@H](C(F)(F)F)C1 1875353186 XGBLJSVDTBAAMY-GGAORHGYSA-N 464.491 5.690 0 50 JKAA CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(OC)cc1 780171 KYHITMNFUDCLFX-UHFFFAOYSA-N 474.611 5.895 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)c(C)c1 1153431 XKZYMVRHKISONO-INIZCTEOSA-N 493.412 5.817 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4cccc(F)c4)cc3)C2=O)cc1 1167937 RAEQOHYDSCUXBH-UCQKPKSFSA-N 476.529 5.388 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(Cl)cc2C)cc1 1169713 KOBLDFQWWKUXEE-UHFFFAOYSA-N 496.938 5.810 0 50 JKAA C[C@]12C(=O)N(c3cccc(OC(=O)c4ccccc4)c3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1183346 IIJRFPPCZILSJW-LNBGTRSOSA-N 485.539 5.693 0 50 JKAA O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)C(c1ccccc1)c1ccccc1 1750934 JXDPAVMAZJQABK-UHFFFAOYSA-N 452.501 6.523 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1 2079477 FCPFOBTZFOATTJ-JOCHJYFZSA-N 465.593 7.289 0 50 JKAA Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Br)c2)cc1 2256864 IBRHTLLRVRHAGH-DNQXCXABSA-N 471.358 5.562 0 50 JKAA Cc1cc(C)cc(NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)c1 2258674 ZLJVKUUCQDDJKR-UHFFFAOYSA-N 451.642 6.331 0 50 JKAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1ccccc1 2262707 KLOPWCUJUXBTQJ-UHFFFAOYSA-N 451.349 5.067 0 50 JKAA COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Cl)cc23)cc1 2302799 KTKHRTDYVODGRI-UHFFFAOYSA-N 466.320 6.257 0 50 JKAA COc1ccc(CCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@@H](c2ccccc2)C3)cc1 2762420 GLJPMPXLONFFHG-OAQYLSRUSA-N 477.626 6.166 0 50 JKAA COc1cc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1NC(=O)C(C)C 2884593 LNKQAJVOYPOCJT-UHFFFAOYSA-N 471.966 5.330 0 50 JKAA O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2Cl)n1Cc1ccccc1 9046879 BNIXTIRBLIKRPP-JLHYYAGUSA-N 498.751 5.873 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1c(C)nn(C(C)C)c1C)CC2 11880495 GSSIHKMGXGZVGR-FTJBHMTQSA-N 492.689 5.176 0 50 JKAA Cc1c(C(=O)N2CCC(Cc3ccccc3)CC2)sc2ncnc(NCc3ccccn3)c12 11881663 IQFGGOHZBAPJFV-UHFFFAOYSA-N 457.603 5.102 0 50 JKAA COc1ccccc1CNc1ncnc2sc(C(=O)N3CCCC[C@@H]3c3cccnc3)c(C)c12 12048587 UYLIONSAFGLBDR-HXUWFJFHSA-N 473.602 5.383 0 50 JKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN([C@@H](C)CCc2ccc(O)cc2)CC1 12205332 JZICHFGCCLYAKA-IBGZPJMESA-N 463.540 5.620 0 50 JKAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)c1cccc(Cn3nc(C)cc3C)c1)O2 12244839 UDBFROYWJQBMCP-SANMLTNESA-N 479.580 5.151 0 50 JKAA COc1cccc(C[C@@]2(CCC(=O)N[C@H](c3ccccc3)c3ccc(Cl)cc3)CCC(=O)N2)c1 12279613 KUOJFCSPSJNMDH-VSGBNLITSA-N 477.004 5.226 0 50 JKAA COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1OC 15005280 WPUXCQCEBSPTQS-VWLOTQADSA-N 496.648 5.500 0 50 JKAA CCCCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)cc1 16381517 YUUGDMIOZZJBEL-UHFFFAOYSA-N 464.635 6.360 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)cc1 16448597 KGNFZHMILOQOES-UHFFFAOYSA-N 496.938 6.039 0 50 JKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1cc(Br)ccc1OC)O2 25582885 BWLAFRDCDATMAY-RCZVLFRGSA-N 479.374 6.099 0 50 JKAA Cc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccsc3)=NN2S(C)(=O)=O)c1 170618458 SSMORRDMNFMZSR-QHCPKHFHSA-N 462.600 5.020 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)CC1 245239396 IOIZBKUMHAOUEQ-RKUJMZMUSA-N 493.651 5.954 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1OC 248127215 GVSVONRREBTFCW-YKSBVNFPSA-N 499.792 6.362 0 50 JKAA Cc1ncsc1CCOc1ccc(CN(C(=O)c2ccc3c(c2)OCO3)C2CCCC2)cc1 299759082 NIDDCHMBTRUXKQ-UHFFFAOYSA-N 464.587 5.387 0 50 JKAA CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1 584904910 BQMMCRXYIIKAOB-UHFFFAOYSA-N 473.932 6.505 0 50 JKAA in-vitro COc1ccc([C@H](NC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)C(C)C)cc1OC 886025704 VUKYGCWKRDSUIU-FNVGUGSDSA-N 467.654 5.006 0 50 JKAA CCOc1ccc([C@@H]2C[C@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)C[C@H](C)O3)cc1 1775964866 IREHEWOKNBORJO-XNZIZSAOSA-N 493.607 5.681 0 50 JKAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)no2)cc1OC 1775976143 KEFDIVBEJFBJHO-XMMPIXPASA-N 491.632 5.613 0 50 JKAA O=C(N[C@@H](c1ccccc1)c1cc(Cl)cc(Cl)c1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 1875346394 CJQRTCRZIBSELD-CPJSRVTESA-N 485.386 5.429 0 50 JKAA C[C@@H](n1nc(-c2cccc(NC(C)(C)C)n2)nc1[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1)C(F)(F)F 1875347622 ABVBSZBBMWIPNO-KWCYVHTRSA-N 483.460 6.362 0 50 JKAA Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)c3csc(C4CCCCC4)c3)cc21 2325840555 FYGOAHVCTCCZGC-UHFFFAOYSA-N 452.624 5.229 0 50 JKAA Cc1cc2nnc(SCC(=O)c3cc(C)n(CCc4ccccc4)c3C)n2c2ccccc12 628119 OKNOQIWTWKRNQX-UHFFFAOYSA-N 454.599 5.827 0 50 JKAA COc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)c(OC)cc1Cl 674617 HIXXYANSZXKFJT-KUHUBIRLSA-N 480.874 5.466 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865947 VEVFPDOUKMMJFB-YGRLFVJLSA-N 470.860 5.239 0 50 JKAA O=C(O)c1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 1049838 ABTVZXUHGLILMC-UHFFFAOYSA-N 467.348 5.082 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccccc1 1146137 LEHIZYXHCOZIEN-UHFFFAOYSA-N 470.594 5.750 0 50 JKAA COc1ccccc1C(=O)Nc1c(C(=O)N(C)Cc2ccccc2)sc2nc(C)c(Cl)c(C)c12 1425195 SQKUJQPVJFRAJL-UHFFFAOYSA-N 494.016 6.100 0 50 JKAA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 1787545 PYLZXRWLDSBJKR-UHFFFAOYSA-N 463.868 5.436 0 50 JKAA CC1CCN(c2ccccc2NC(=O)c2cc(I)ccc2Cl)CC1 2850777 OXZGLNJORUPLEM-UHFFFAOYSA-N 454.739 5.433 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1-2 2882635 YOKLAGUIIIJCDT-XMMPIXPASA-N 456.571 6.123 0 50 JKAA CCOP(=O)(OCC)[C@@H](Nc1ccc(Cl)cc1Cl)c1cc(Cl)cc(Cl)c1OC 2895757 HRHLULMNWJDBIL-GOSISDBHSA-N 487.147 7.686 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 2905348 TVNBASWNLOIQML-RFKZRZAASA-N 463.217 5.152 0 50 JKAA aggregator,in-vitro Cc1nc2c(C(=O)NCCc3ccc(Cl)cc3)cnn2c(C)c1Cc1c(F)cccc1Cl 3041623 YVKTWVZJWBMYHH-UHFFFAOYSA-N 471.363 5.355 0 50 JKAA Cc1c(Cc2ccccc2)sc(NC(=O)COc2ccc(Br)cc2Cl)c1C(N)=O 9144487 UBPUAJQGMWYNGH-UHFFFAOYSA-N 493.810 5.180 0 50 JKAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1ccc(-c3ccccc3)cc1)CC2 11868470 CCRUUYDJSHKJRC-MHZLTWQESA-N 454.614 5.323 0 50 JKAA COc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1OC1CCCC1 12152261 IADTYXDLSVOZGR-UHFFFAOYSA-N 492.619 6.921 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccc(F)cc1F)C1CCN(Cc2cccc3ncccc23)CC1 12244557 IBWRYPRKEWDEJZ-HHHXNRCGSA-N 489.566 5.702 0 50 JKAA COc1cc(CNc2nc(C)c(-c3ccn(-c4cccc(F)c4)n3)s2)cc(OC)c1OC 12281544 MRNVLNQLWCZUJQ-UHFFFAOYSA-N 454.527 5.081 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccc3ncccc3c2)C1 12320609 BMNZASYUGWKBQP-KRWDZBQOSA-N 451.954 5.168 0 50 JKAA COc1ccccc1C1=NN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)[C@@](O)(C(F)(F)F)C1 13642965 CDIKKSYRHIKDIQ-SFHVURJKSA-N 488.413 5.098 0 50 JKAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1 15000440 JOKHQYQHQBSKOK-UHFFFAOYSA-N 474.532 5.316 0 50 JKAA O=C(CSC1=N/C(=C/c2ccco2)C(=O)N1c1ccccc1)Nc1nc2ccccc2s1 16225626 RBIYZSOOWRMAJA-QGOAFFKASA-N 460.540 5.005 0 50 JKAA Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)N1CCN(Cc2ccccc2)CC1 16246699 ZYVCKEYDUPKMNR-UHFFFAOYSA-N 455.989 5.822 0 50 JKAA CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1[C@H](C)Oc1ccc(OC)cc1 20214837 NHZTWOVHLOZAPF-KRWDZBQOSA-N 466.632 6.171 0 50 JKAA Cc1sc2[nH]c(=S)n(NC(=O)[C@H](C)Oc3ccc(F)cc3Cl)c(=O)c2c1-c1ccccc1 20295157 BFBVKDBMYCHUMX-NSHDSACASA-N 489.981 5.426 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)N3CCN(c4ccccc4F)CC3)cc(-c3ccccn3)nc12 20295520 ZUSAPBTXJCHPDP-UHFFFAOYSA-N 460.940 5.360 0 50 JKAA Cc1sc2nc(SCc3ccccc3C(F)(F)F)n(Cc3cccnc3)c(=O)c2c1C 20343399 IMRXGCJOXKUTEG-UHFFFAOYSA-N 461.534 5.829 0 50 JKAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3ccc(Br)cc3)cc(C(F)F)c12 20604140 NHPBRXVCUSMYSM-UHFFFAOYSA-N 462.725 6.809 0 50 JKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1 20616907 YZKUTJLZZXWKAR-UHFFFAOYSA-N 471.344 5.674 0 50 JKAA O=Cc1ccc(OCc2ccccc2Br)cc1COc1ccccc1Br 30834189 IEDGQGWNODHFOP-UHFFFAOYSA-N 476.164 6.182 0 50 JKAA CCN(CC)CC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2ccc(OC)cc2)c2ccccc21 31880522 WANFSXZRKANYSW-LJAQVGFWSA-N 457.618 5.107 0 50 JKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)nn2)c(C)c1C 72446845 BBSBRNAGIYDDDB-UHFFFAOYSA-N 465.920 5.768 0 50 JKAA O[C@H](CN1CCN(C2c3ccccc3-c3ccccc32)CC1)Cn1c2ccccc2c2ccccc21 95398218 QSOCLADLLOBEPI-HSZRJFAPSA-N 473.620 5.543 0 50 JKAA CCCCOc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4ccccc4[C@H]3C2)cc1 239338663 KXDFLYKETSCBAZ-YWEHKCAJSA-N 458.558 6.125 0 50 JKAA CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@@]23C)O1 253629641 QFJUYMMIBFBOJY-KIMBLDJZSA-N 476.742 5.712 0 50 JKAA endogenous,in-man COC(=O)[C@@H](CC(=O)c1ccc2ccccc2c1)c1cc(=O)oc2cc(OC)c(Cl)cc12 1775970794 CULOTPZFEUATPS-IBGZPJMESA-N 450.874 5.138 0 50 JKAA O=C(c1ccc(Br)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 1775976808 QHYNYJWJSHJARM-PMACEKPBSA-N 494.772 6.822 0 50 JKAA Cc1ccc(Nc2nnc(Sc3nn4cc(-c5ccc(Cl)cc5)nc4s3)s2)cc1C 1875351801 JLPPSEAMLUASIW-UHFFFAOYSA-N 471.036 6.474 0 50 JKAA O=C(NCC1(c2ccccc2Cl)CC1)c1ccccc1SCc1ccc(-c2nn[nH]n2)cc1 2325853245 JIVNVGPMMABLKA-UHFFFAOYSA-N 476.005 5.274 0 50 JKAA COc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(Br)c(OC)c1OC 878773 UHGBYAFGPPKVAM-UHFFFAOYSA-N 468.653 5.399 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)CCC5)cc3N2)cc1 1070183 ZWXDKAHSJJDXSH-FPOVZHCZSA-N 456.468 5.293 0 50 JKAA Cc1ccc(N([C@@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1C 1077816 OJIMJUTVVQNCJJ-SFHVURJKSA-N 472.994 5.542 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 1131259 VRBFBZLCEMASTI-UHFFFAOYSA-N 459.571 5.185 0 50 JKAA aggregator Cc1ccc(S(=O)(=O)Nc2nc(C)c(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 1156877 WTCOWVDNYUVILS-UHFFFAOYSA-N 471.391 5.512 0 50 JKAA CCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc2c1 1904867 IIAKXDNARGCEAY-INIZCTEOSA-N 450.409 5.208 0 50 JKAA COc1cc(C(=O)Nc2sc(C)c(-c3ccc(C)c(C)c3)c2C(=O)OC(C)C)cc(OC)c1OC 2105415 YYQNPHWEXHYAGY-UHFFFAOYSA-N 497.613 6.184 0 50 JKAA COc1cc2sc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)nc2cc1Cl 2879960 FMGDLWWIAFWVRH-UHFFFAOYSA-N 468.003 5.603 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C2=O)cc1 6812413 CCPIXMKFCONMOM-UDWIEESQSA-N 497.370 5.693 0 50 JKAA Cc1ccc(-c2ccc(-c3cc(C(=O)OCC(=O)c4ccccc4)c4cccc(C)c4n3)cc2)cc1 8861725 NWFGEBTVLJYPFK-UHFFFAOYSA-N 471.556 7.225 0 50 JKAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 12219119 PGQZGDFXHUXWFR-HKUYNNGSSA-N 465.541 5.095 0 50 JKAA CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@](C)(CNC(=O)C(c3ccccc3)c3ccccc3)[C@@H]1CC2 12401750 GKJUQYVEHIVDGA-ZVPJJTBRSA-N 479.708 7.769 0 50 JKAA CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@H](C)/C=C/C=C/C(C)C)n2)n1)OC 12504487 XKTFQMCPGMTBMD-FYHMSGCOSA-N 487.691 5.818 0 50 JKAA in-vivo,metabolite CCC(CC)CNc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14753917 LLLOCTKYHNVBJX-HSZRJFAPSA-N 492.620 5.031 0 50 JKAA O=C(c1ccc(F)cc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 14975069 UQIHRDNXMNAUFS-RUZDIDTESA-N 451.513 5.408 0 50 JKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 15657693 BZXULBWGROURAF-IKNLXHIFSA-N 456.711 7.234 0 50 JKAA biogenic,in-vitro O=C(CCc1ccccc1)NC(NCCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F 19848265 BTWXTLQYKLCYRL-UHFFFAOYSA-N 476.505 5.752 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)sc(C)c1C 20343166 YUNSPGPIHDOJTB-ZWKOTPCHSA-N 454.979 6.021 0 50 JKAA COc1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1OC 25582417 ARUPKOGSKKPBID-GBXCKJPGSA-N 455.341 6.253 0 50 JKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 55440419 AQVNXWYRWYRTAV-UHFFFAOYSA-N 480.530 6.758 0 50 JKAA CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2ncccn2)CN1Cc1cccc(F)c1 64044233 SIBFUCGQUOFCAS-PKTZIBPZSA-N 492.645 5.224 0 50 JKAA CCCCCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(O)c2ccccc21 100658421 GSZGMXRGLPDDAR-UHFFFAOYSA-N 497.620 6.735 0 50 JKAA CN(Cc1ccccc1)Cc1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 252486102 FPILGNDXDJGPGG-FCMXBYMOSA-N 461.049 6.770 0 50 JKAA CC1(C)c2ssc(=S)c2-c2cc3c(cc2N1C(=O)COc1ccccc1)OCCO3 334160722 LBRWOQLOMBDIBK-UHFFFAOYSA-N 457.598 5.638 0 50 JKAA CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1 1848443583 DOAJFZJEGHSYOI-JFCORFGFSA-N 476.742 5.712 0 50 JKAA O[C@@H](COc1ccc(Sc2ccnc3cc(Cl)ccc23)cc1)COc1ccccc1Cl 1875309671 HVUMTTOWCUODED-KRWDZBQOSA-N 472.393 6.512 0 50 JKAA O=C(N[C@H](c1ccccc1)c1cc(Cl)cc(Cl)c1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 1875346395 CJQRTCRZIBSELD-NBGIEHNGSA-N 485.386 5.429 0 50 JKAA O=C(NCCc1ccccc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 675199 ABVLRVOQWSBEHY-PKOBYXMFSA-N 483.321 5.823 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cccc(Cl)c1 836766 NSIGILGBPHSJEB-CQSZACIVSA-N 471.624 5.406 0 50 JKAA COc1cc(NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)ccc1NC(=O)C(C)C 1110915 GXLRACSZDVYMCB-UHFFFAOYSA-N 482.964 5.783 0 50 JKAA Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 1157708 FFUUWLIFEVRKJT-UHFFFAOYSA-N 468.884 5.720 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(COc3ccc(C4CCCCC4)cc3)n2C)cc1 1159281 GFNOMZLBCVXUGP-UHFFFAOYSA-N 466.607 5.181 0 50 JKAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1 1160336 XXCVGAFSOAWEHH-LJQANCHMSA-N 458.587 5.511 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(Cl)cc2)cc1 1167384 UWZAYADMCSYTSK-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA CCCCOC(=O)c1cccc(NC(=O)COc2ccc(Br)cc2Br)c1 1801377 KCHFIWBJVFTXKT-UHFFFAOYSA-N 485.172 5.186 0 50 JKAA O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O 1867121 SSVDIWVJDGITLF-SANMLTNESA-N 495.918 5.922 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)c2cccnc2Cl)sc2c1CCCCCCCCCC2 2103200 QIGTYXQLBATSNQ-UHFFFAOYSA-N 463.043 6.833 0 50 JKAA Cc1ccc(SCc2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2cccc(C)c2)cc1 2510490 OHUBZQWAIFMYLE-UHFFFAOYSA-N 474.655 6.216 0 50 JKAA CC(C)(OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)c1ccccc1 2567621 NPNRKQDJIWMHNG-VWLOTQADSA-N 487.552 5.237 0 50 JKAA in-vitro O=C(COc1ccc2ccccc2c1Br)NC(=S)Nc1ccc(Cl)cc1Cl 2841471 VQGSZICBHACKQP-UHFFFAOYSA-N 484.202 5.801 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(F)(F)F)c(Cl)c1 2849714 QSARXBQQGJLLMX-UHFFFAOYSA-N 498.695 5.399 0 50 JKAA CC1CCN(C(=S)SCC(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)CC1 2852168 IBUVTWUMGRVKTE-UHFFFAOYSA-N 480.771 6.538 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)c(Cl)c1 2879655 QCJXQKLSSCAFKY-UHFFFAOYSA-N 462.958 5.857 0 50 JKAA O=C(NC(=S)Nc1ccc(I)cc1)c1cccc2c(Cl)cccc12 2880056 KRLPTWLVUMIVIB-UHFFFAOYSA-N 466.731 5.225 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 2880785 GIYBOHCUAILOMU-UHFFFAOYSA-N 454.309 6.336 0 50 JKAA COc1ccccc1-c1cc(-c2ccccc2)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c12 8626317 FTCJIJKPWLZTHP-UHFFFAOYSA-N 470.981 7.106 0 50 JKAA O=C1C[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)CN1c1cccc(C(F)(F)F)c1 8828257 ILUXJTWMHOAICY-QGZVFWFLSA-N 453.439 5.763 0 50 JKAA Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O 9846144 NJCHJAKJXYHRDF-HMAPJEAMSA-N 477.973 5.331 0 50 JKAA O=C([C@@H]1Cc2ccccc2O1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 11912510 SXGWUEJXJLPGLF-LJAQVGFWSA-N 482.555 5.375 0 50 JKAA O=C(CC1CCCC1)Nc1cccc(N2CCC(NCc3cnn(Cc4ccccc4)c3)CC2)c1 14995508 GJZHULGQIQRPAS-UHFFFAOYSA-N 471.649 5.209 0 50 JKAA CCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)Nc5ccccc5OC)cc4c3)CC2)cc1 15071912 QCYGIVMRKJMRAX-UHFFFAOYSA-N 484.596 5.740 0 50 JKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 19881036 OSULTZBKUFIZTG-XUZZJYLKSA-N 481.777 6.163 0 50 JKAA O=C(c1ccccc1C(F)(F)F)N(Cc1cc2ccc(F)cc2nc1N1CCOCC1)C1CC1 20994328 RKCTXGMWZCGBIC-UHFFFAOYSA-N 473.470 5.034 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 25572752 VKZZTEQTMSECKM-XUZZJYLKSA-N 481.321 5.349 0 50 JKAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 25579537 XNZMDEXQHVBEOV-AWEZNQCLSA-N 479.688 6.063 0 50 JKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)CCC3=O)CC[C@H]12 31356790 CJHWFIUASFBCKN-CZECYLRVSA-N 466.666 5.219 0 50 JKAA COc1ccc(C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C=C(c2ccc(Cl)cc2)N3)cc1OC 100983682 FKRVLUSPODBQHY-NRFANRHFSA-N 487.947 5.257 0 50 JKAA CCCc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(C)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 245309058 AINFAIUKXTUSAE-AAVCQDEJSA-N 490.603 5.510 0 50 JKAA COc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4ccc(Br)cc4[C@H]3C2)cc1OC 253613648 ANLXHXSYRAMLSX-YKSBVNFPSA-N 471.395 5.916 0 50 JKAA COc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(OCc6ccccc6)cc5)no4)cc3CO2)cc1 263619679 ZYVPUDAXKFALHQ-SANMLTNESA-N 480.524 5.459 0 50 JKAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3cc(C)ccc3C)CC2=O)cc1 334161559 CEMHGHVTMAXTQM-VWNXMTODSA-N 499.611 5.012 0 50 JKAA O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(Br)cc1 1857799368 YUGAPQUHKFLYMX-LJQANCHMSA-N 453.767 6.146 0 50 JKAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1OCC 1875336582 BZIYMVQQBLVCBV-UHFFFAOYSA-N 458.514 5.266 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cc(-c3ccc(F)cc3)ns2)c1 1875352137 UZGBLBFRVPDGFW-UHFFFAOYSA-N 485.462 6.473 0 50 JKAA C[C@H](c1ccc(-c2ccccc2)cc1)N(C)C(=O)N=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)s1 1875352453 HUXQWRKNRNYNJA-DKODJIDWSA-N 472.658 6.320 0 50 JKAA CC(C)C[C@H](CCO)CNc1cc(C(=O)N2CCC[C@@H]2c2cccc(C(F)(F)F)c2F)ccn1 1875360734 IEAWEEFTGCLFLU-LAUBAEHRSA-N 481.534 5.673 0 50 JKAA CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(N4CCCS4(=O)=O)c(Cl)c3)ccc21 2325826962 QUUNVCNORWGWQT-UHFFFAOYSA-N 461.027 5.481 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 678217 WRTMVFADBXZJMM-UHFFFAOYSA-N 458.699 5.323 0 50 JKAA COc1ccc(OC)c(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c1 942470 YWXRZQMRPKGMSJ-NTUHNPAUSA-N 453.922 5.597 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3ccccc3c2=O)cc1 1088267 BFAXLLDSOUVPEE-UHFFFAOYSA-N 459.571 5.132 0 50 JKAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cc(Br)ccc1Cl 1110068 CEGLMXXCTGCEDH-UHFFFAOYSA-N 498.808 5.317 0 50 JKAA aggregator CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cccc(Cl)c1Cl 1160481 DERVIPBULRTZGV-HXUWFJFHSA-N 461.374 5.792 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1N[C@@H](NC(=O)c1ccco1)C(=O)c1ccc(C)cc1 1185293 GAMGBYHYXMVMEJ-XMMPIXPASA-N 488.565 5.544 0 50 JKAA COC1=C[C@H](CC(=O)c2ccc(OC)c(OC)c2)[C@@H](C(=O)c2ccccc2Cl)C=C1OC 1190384 DJYZZMCQQNBQNP-WMZOPIPTSA-N 456.922 5.120 0 50 JKAA CCOc1ccc(-c2csc(NC(=O)[C@@]3(C)CC3(Cl)Cl)c2C(=O)OC(C)C)cc1 2103385 GIJOKSOCFZXAIY-HXUWFJFHSA-N 456.391 5.901 0 50 JKAA CCCOC(=O)c1c(NC(=O)[C@@H]2C[C@H]2c2ccccc2)sc2c1CC[C@@H](c1ccccc1)C2 2103466 USNGRHCTNMXYBY-AKIFATBCSA-N 459.611 6.330 0 50 JKAA COC(=O)CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C(C)(C)C)C3 2183459 SPHXEIWWHKTIJY-HNNXBMFYSA-N 456.633 5.253 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 2358087 GKFBVTZBIIXIMY-UHFFFAOYSA-N 491.638 5.456 0 50 JKAA O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2544883 IJGCNFHWSHJLJL-UHFFFAOYSA-N 450.631 5.014 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3)Nc1ccccc1 2838953 BZNPXEKXRZTUCK-UHFFFAOYSA-N 453.633 5.573 0 50 JKAA O=C(CC1CCCC1)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@H]2CCOC2)C1 11782926 PHRWLHOLCVAABU-NRFANRHFSA-N 478.614 5.432 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1cccc3cccnc13)CC2 12122533 YBICYURIDRIDPK-AREMUKBSSA-N 453.630 5.465 0 50 JKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(CSC)o3)C2)cc1Cl 12298991 LMAIKWHMKZDVPY-HNNXBMFYSA-N 450.988 5.076 0 50 JKAA O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 19832313 MZONGTOWGWXVRX-RMKNXTFCSA-N 474.029 6.088 0 50 JKAA Cc1cccc(-c2nc(CSc3nnc(-c4csc5c4CC[C@H](C)C5)n3C)cs2)c1 20417605 DBLTVSGDOHIHTA-HNNXBMFYSA-N 452.674 6.393 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccc(F)cc1 25762664 JEOFCNKGQKVEQD-AWEZNQCLSA-N 489.614 5.545 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccc(C)cc3)C2)c1 170615668 JLKVLXNFFYLTPG-HXUWFJFHSA-N 469.335 5.359 0 50 JKAA CS(=O)(=O)Nc1ccccc1-c1cc(-c2ccccc2)c2cc(Br)ccc2n1 225518452 UOVYCJIWKSWVSW-UHFFFAOYSA-N 453.361 5.703 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(C(C)(C)C)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 245327752 QFUZPKJDBRWNSB-RSXGOPAZSA-N 481.423 7.542 0 50 JKAA CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C)CC[C@@H]4[C@H]3CC(=O)[C@@]2(O)C1 257357624 PCJXVBZMVCVQGW-BPUSOMLHSA-N 472.710 6.355 0 50 JKAA Cc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2cc3ccccc3nc2Cl)C1 328598325 LHVBEWNTTOFPEW-XMMPIXPASA-N 461.974 5.737 0 50 JKAA Cc1ccc(-c2c([C@H]3c4ccccc4C(=O)N3Cc3c[nH]c4ccccc34)c3ccccc3n2C)cc1 334163135 MHNOPXMJTGVMRY-JGCGQSQUSA-N 481.599 7.380 0 50 JKAA CN1C(c2ccccc2)=CC(c2ccccc2)=C/C1=C\C=C\C=C/C1=[N+](C)c2ccccc2C1(C)C 685944632 XWSDENUFRYWVNF-UHFFFAOYSA-N 469.652 7.759 0 50 JKAA CCc1ccc(O[C@@H](C)C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)cc1 1857799443 CPYGTVVNLBJOSW-IBGZPJMESA-N 490.003 5.847 0 50 JKAA O=C(Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)s1)c1ccccc1 1857800014 VVIIEDUFINUOFM-UHFFFAOYSA-N 457.946 5.964 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1nc(-c2cc(C(N)=O)co2)cs1 1875272739 HFWFRSOROSLSRE-UHFFFAOYSA-N 477.546 5.631 0 50 JKAA O=C(CC(C1CCC1)C1CCC1)N[C@@H]1CC[C@@H]2CN(c3nc4cc(F)ccc4o3)CC[C@@H]2C1 1875337680 CMFGDKLWVMRIKQ-KCZVDYSFSA-N 453.602 5.685 0 50 JKAA Cc1c(C)n(Cc2ccccc2)c2ncnc(N3CCN(Cc4cccc(Cl)c4Cl)CC3)c12 1875357337 CEYLMAXVKXIDSY-UHFFFAOYSA-N 480.443 5.725 0 50 JKAA C[C@@H](NCc1c[nH]nc1-c1ccc(Cl)cc1)c1ccc(Br)cc1OCCCO 2325860525 KSASSEBJTDNCBC-CQSZACIVSA-N 464.791 5.105 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)c3ccccc3F)c(C(=O)OCC)c2C)cc1 647573 JKZMQJLYLANAQT-UHFFFAOYSA-N 498.532 5.054 0 50 JKAA COc1cc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c(Br)c(OC)c1OC 707470 GFLNFSVBOZCKPQ-UHFFFAOYSA-N 492.753 6.173 0 50 JKAA O=C(CSc1ncnc2scc(-c3ccc(Br)cc3)c12)Nc1ccc(F)cc1 955568 MTKNYLZIEQWPIU-UHFFFAOYSA-N 474.380 5.991 0 50 JKAA O=C(COc1ccc(Br)cc1C(=O)Nc1ccc(Cl)cc1)NC1CCCCC1 1001480 VILHJQUGWRKESZ-UHFFFAOYSA-N 465.775 5.183 0 50 JKAA Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 1096487 VEGBQDIJOSNDLX-HCXPYDJZSA-N 498.582 5.952 0 50 JKAA O=C(CS[C@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O)Nc1ccc2ccccc2c1 1109888 UEQUSSMIEJKZCQ-IBGZPJMESA-N 492.906 5.516 0 50 JKAA Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)CC1 1125194 BHYQTBOAYFWEIY-UHFFFAOYSA-N 494.850 5.156 0 50 JKAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2cc1O[C@@H](C)C(=O)OC 1151798 QQNYYGDWGZARHH-ZDUSSCGKSA-N 492.446 5.143 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1206999 CXGVRVGWVIDFKK-UHFFFAOYSA-N 482.911 5.577 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1 1822396 KTVNRVXPKNNURI-UHFFFAOYSA-N 472.060 6.676 0 50 JKAA CC[C@@H](NC(=O)c1cc(-c2cccc(OC)c2)nc2ccc(Br)cc12)c1ccccc1 2108402 KTIMWGJDSKITTA-HSZRJFAPSA-N 475.386 6.554 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1Cl 2259196 ZTSGBTDDZODSGO-UHFFFAOYSA-N 470.381 5.732 0 50 JKAA CC(C)(C)c1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2)cc1 2544669 PNNRAIMNWILWQL-UHFFFAOYSA-N 472.614 5.875 0 50 JKAA O=C(CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1)N1CCCCCC1 2827943 ROVLGNRCZJYPQT-UHFFFAOYSA-N 493.629 5.748 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2877130 VFRFCBIIHMRINY-UHFFFAOYSA-N 493.412 5.453 0 50 JKAA Cc1ccc(-c2csc(N3N=C(c4ccc(CC(C)C)cc4)C[C@@H]3c3ccco3)n2)cc1C 8407281 BMTNGXVVHDPSEH-AREMUKBSSA-N 455.627 7.574 0 50 JKAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(OC)c2)CC1 14991324 PMTLZWIJVPSWSX-GDLZYMKVSA-N 491.651 5.201 0 50 JKAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5ccccc5F)cc4c3)CC2)cc1 15005480 DFIOIJBAGMMFNG-UHFFFAOYSA-N 472.560 5.294 0 50 JKAA COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 16225655 MINBGDXPSOCDET-DHZHZOJOSA-N 490.403 6.602 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccccc1OC(F)F 20214659 OZWFBAGGUAACFE-UHFFFAOYSA-N 473.332 5.604 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@]32C(=O)Nc3ccc(Br)cc32)cc1 33704609 XIZWMRYTTKXRGR-XUZZJYLKSA-N 460.331 5.106 0 50 JKAA O=C(Nc1ccccc1)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 990889 QMZPLLGUVTUTKM-XQOSCOKLSA-N 470.528 5.336 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 1056717 ANSWARBRADVAIT-UHFFFAOYSA-N 492.988 5.014 0 50 JKAA CCOc1ccc(CC(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)cc1OCC 1080180 XOUVJRDKZVRDGN-UHFFFAOYSA-N 458.514 5.664 0 50 JKAA C[C@@]12C(=O)N(c3ccc(C(=O)N4CCCCC4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1112027 OABSEMLLYJWZDC-BRRUMBSTSA-N 476.576 5.099 0 50 JKAA CC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)N3CCCCC3)n(Cc3ccccc3)c(=O)c21 1120958 QKNBGRKXHFWXIA-LJAQVGFWSA-N 487.669 5.287 0 50 JKAA Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 1123828 DPXRRVFNXHMOJQ-UHFFFAOYSA-N 491.638 5.338 0 50 JKAA Cc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)c1 1127624 HHKLKOXZPJJGIG-UHFFFAOYSA-N 474.611 5.624 0 50 JKAA Cc1ccccc1OCC(=O)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 1139756 UALXLXQILPZPFI-UHFFFAOYSA-N 487.915 5.627 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccc(Cl)cc2)cc1 1145302 JXRSGKWZABFNQF-UHFFFAOYSA-N 472.994 5.306 0 50 JKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl 1410557 RJHJJBILRBOTMN-UHFFFAOYSA-N 461.736 5.707 0 50 JKAA O[C@]1(c2ccc(-c3ccccc3)cc2)C[N+]2=C(CCCCC2)N1c1ccc(Br)cc1 1909508 JOCHDGGCUMGWTG-SANMLTNESA-N 462.411 5.766 0 50 JKAA O=c1c2c3c(sc2nc(SCc2cccc4ccccc24)n1-c1ccc(Cl)cc1)CCC3 2260122 MUPYCCNBGBUKMK-UHFFFAOYSA-N 475.038 7.035 0 50 JKAA COc1ccccc1-c1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)c2ccccc2n1 2785229 ZUHNTNAVFCNVCP-UHFFFAOYSA-N 485.996 7.248 0 50 JKAA O=C(Nc1ccc2c(c1)OCCO2)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 2790347 TZSGIGADEHFJJM-UHFFFAOYSA-N 480.855 5.154 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(-c3noc([C@H](C)Oc4ccc(Cl)cc4Cl)n3)cc2)cc1 2846881 AFHNWBSPQCSIQR-HNNXBMFYSA-N 498.366 6.373 0 50 JKAA CC1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2Cl)CC1 2879807 RVTWEEFYUWBKBA-UHFFFAOYSA-N 466.832 5.466 0 50 JKAA O=S(=O)(c1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1)N1CCCCC1 2913924 MIQOFJVRSAISOE-UHFFFAOYSA-N 491.638 6.521 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1C 2985241 FVNAOHAZYRDRAE-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA Cc1cccc(NC(=S)N[C@@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)c1 3051463 GRUUZPLYWRGPQH-LJQANCHMSA-N 466.821 5.561 0 50 JKAA Cc1cccc(CN2C[C@H](Sc3ncccn3)C[C@H]2C(=O)N(C)Cc2cc3ccccc3s2)c1 12158947 XVVCENCUYVBJQE-RPWUZVMVSA-N 488.682 5.394 0 50 JKAA COc1ccc(-n2c(CCNC(=O)c3ccccc3F)nnc2SCC2CCCCC2)cc1 12243745 PYPPGPNQWNJWJG-UHFFFAOYSA-N 468.598 5.060 0 50 JKAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3N2)cc1 12420621 GTXZOEICCVMQNJ-FRDLQNBTSA-N 488.554 5.498 0 50 JKAA CSc1ncccc1C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2cccs2)CC1 14969167 PUKZKJRJICMMMP-JOCHJYFZSA-N 479.671 5.101 0 50 JKAA O=C(Nc1ccccc1Sc1ccccc1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 18067754 FCWMJHCDFZKUFO-FLCJAFJVSA-N 465.022 6.017 0 50 JKAA O=C1S/C(=C\c2ccccc2)C(=O)N1C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 19893841 UIUCZPXLZAQRJR-ZASXCATISA-N 497.403 6.199 0 50 JKAA COc1cc(-c2nnc(-c3ccccc3-c3ccc(C(F)(F)F)cc3)o2)cc(OC)c1OC 23279696 FDJAVJAFAWSKHG-UHFFFAOYSA-N 456.420 6.115 0 50 JKAA Fc1ccc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)cc1 55309697 FTCXEDUYAWABST-QFIPXVFZSA-N 476.573 5.665 0 50 JKAA O=C1CCCN1C[C@@H](NC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1cccc(C(F)(F)F)c1 222090874 XCQILSYBCYYQLC-UIHQZFMRSA-N 468.947 5.063 0 50 JKAA CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226986538 RSYSVVPXMQQROL-YTFSRNRJSA-N 467.352 5.607 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c3)cc2)cc1 239434090 YYYRFYDDMGZMLN-FZFXNXQRSA-N 490.559 5.597 0 50 JKAA CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1CCc1ccccc1 242463671 DHAGXFYZMGWXRX-JCGRVDTESA-N 499.611 5.375 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 252013419 UKKSAVQEZUSJAA-UPVQGACJSA-N 467.794 6.907 0 50 JKAA COc1ccc(-c2csc(C3=C(O)CN([C@@H](c4nc5ccccc5[nH]4)C(C)C)C3=N)n2)cc1 252551115 UBNVFYGXXOSUGR-JOCHJYFZSA-N 459.575 5.654 0 50 JKAA CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)c12 252693195 BTLSQERGIHDUNI-AQYVVDRMSA-N 491.584 5.692 0 50 JKAA biogenic COc1ccc(-c2c(C)oc3c(ccc4oc(-c5ccccc5)c(CC(=O)O)c43)c2=O)cc1OC 1848443262 BJBUWXHDRHKUSC-UHFFFAOYSA-N 470.477 5.826 0 50 JKAA C[C@@H](CCC(=O)NCc1ccncc1)[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 1857525613 NWKYELOPIHPQSE-KTTYFVPVSA-N 482.709 5.105 0 50 JKAA CC(C)c1cc(C2CCCC2)nc(=NC[C@]2(C)CCCN(C(=O)[C@@]3(C)C[C@H]4CC[C@H]3C4)C2)[nH]1 1875338458 YNFXRNSOXRFGOQ-XJJVGQGTSA-N 452.687 5.546 0 50 JKAA CCOC(=O)CN(C(=O)c1cc2ccccc2n1Cc1ccccc1)c1cc(Cl)cc(Cl)c1 1875347429 UIZMGCZCUKCVHT-UHFFFAOYSA-N 481.379 6.206 0 50 JKAA COC(=O)COc1c(C)cc(C(=O)OCc2cc(-c3cccc(F)c3F)ccc2F)cc1C 1875360095 YPJRPJJKDUPEOG-UHFFFAOYSA-N 458.432 5.297 0 50 JKAA CCc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 659131 JSSWLSSGJNXFLM-OXJNMPFZSA-N 458.440 5.087 0 50 JKAA COC(=O)c1ccc(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccc(Br)cc23)cc1 659459 CQIWQHPMBQNFKK-UHFFFAOYSA-N 491.341 5.712 0 50 JKAA COc1ccc(-c2csc(NC(=O)c3ccccc3OC)c2C(=O)OC(C)C)cc1OC 668637 JRIDQMYBIIJHOP-UHFFFAOYSA-N 455.532 5.258 0 50 JKAA CCOC(=O)c1sc(NC(=O)c2cc(-c3ccncc3)nc3ccc(C)cc23)nc1-c1ccccc1 1073545 NMPJEXZZZMPIRJ-UHFFFAOYSA-N 494.576 6.158 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2cccc(Cl)c2C)cc1 1146737 RNZTVOSVALDGBR-UHFFFAOYSA-N 471.022 5.716 0 50 JKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1Br 1173600 VCLVBWYTONAYED-UHFFFAOYSA-N 472.726 5.957 0 50 JKAA C[C@H]1CCc2c(sc3nc(SCc4ccc5c(c4)OCO5)n(-c4ccccc4)c(=O)c23)C1 1815313 CXEPPOIGXPSWEA-HNNXBMFYSA-N 462.596 5.593 0 50 JKAA CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3ccc(F)cc3Cl)cc2oc1=O 2234414 IWNWGKTYCLVEBO-UHFFFAOYSA-N 453.293 5.622 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2847022 JXRMUKNSJVMINY-UHFFFAOYSA-N 485.049 5.603 0 50 JKAA Cc1cc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1NC(=O)c1ccco1 2861543 QRZMSDDMPPOGIV-UHFFFAOYSA-N 464.477 5.866 0 50 JKAA Cc1ccccc1-c1cc(C(=O)Nc2ccccc2I)c2ccccc2n1 2867613 IZIZRJHWLGYIEW-UHFFFAOYSA-N 464.306 6.067 0 50 JKAA CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 2871491 ORZKTTFYLMQLTG-UHFFFAOYSA-N 493.658 5.657 0 50 JKAA Oc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccc(Oc4ccccc4)cc3)[nH]2)cc1 2894375 RZJRSNUCNYGOOU-UHFFFAOYSA-N 496.566 8.701 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(F)cc1)Nc1ccc(Br)cc1-2 2977825 UYHHOXJMQWWYND-GOSISDBHSA-N 461.360 5.836 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)C(F)(F)F)c2C(=O)Nc2ccccc2C(F)(F)F)C1 2994815 MLQQEGGIFMQLDZ-NSHDSACASA-N 492.485 6.671 0 50 JKAA CCCCCn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O 3052245 NXHWADRIPQIJFG-UHFFFAOYSA-N 489.597 5.085 0 50 JKAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3F)cc2)c1 6269546 NTVDVNJSQOXBQS-UHFFFAOYSA-N 477.355 5.258 0 50 JKAA O=C(c1cccc(COc2cc(Cl)ccc2Cl)c1)N(C1CCCCC1)C1CCCCC1 8455805 UWFZKSSRHQMFQS-UHFFFAOYSA-N 460.445 7.680 0 50 JKAA CCOC(=O)c1ccc(N2C(=N)S/C(=C\c3ccc(OCc4ccccc4F)cc3)C2=O)cc1 8867188 MTTUIQJUPRDYTQ-KAJIUBQISA-N 476.529 5.637 0 50 JKAA COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1Br 9600570 AAJSILRNQIUOAR-UHFFFAOYSA-N 455.333 5.692 0 50 JKAA COCCN(Cc1cc2ccc(F)cc2nc1-c1ccc(C)cc1)C(=O)CCn1nc(C)cc1C 11785892 DVQVREDSXOAEMF-UHFFFAOYSA-N 474.580 5.228 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1 11813227 KKQWVAZEHYHXAP-HSZRJFAPSA-N 462.615 5.072 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1 12240138 RCVJSIJKOYFJKJ-HHHXNRCGSA-N 498.652 5.374 0 50 JKAA O=S(=O)(Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1)c1ccc(F)cc1 12377091 LGPIBPPITNZMQJ-UHFFFAOYSA-N 461.440 5.498 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccc(Cl)c(Cl)c1 13880053 WUASGLGOAPBOHS-UHFFFAOYSA-N 455.798 5.964 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(-n3cccn3)c2)CC1 14993746 YMUDDIJOQXBAOA-MUUNZHRXSA-N 496.611 5.009 0 50 JKAA CCN1C(=O)C(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)c2cc(Br)ccc21 15016711 KCDQRUXDDKMFKY-UHFFFAOYSA-N 470.370 6.113 0 50 JKAA O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)C(c1ccccc1)c1ccccc1 16393690 MPBXUYPDANAZGN-UHFFFAOYSA-N 450.007 5.585 0 50 JKAA S=c1n(CN2CCOCC2)nc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1 19852640 JQOIWVQLCRCDAF-UHFFFAOYSA-N 464.635 5.320 0 50 JKAA CN(C)[C@H](CNc1nc(-c2ccccc2)nc2nc(-c3ccccc3)oc12)c1ccc(F)cc1F 238901294 LENSORWZQRMCAE-JOCHJYFZSA-N 471.511 5.945 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(F)c(Br)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248186472 HXRYCODFIMVKSY-GGAORHGYSA-N 487.756 6.493 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257349429 OBXPVMLPOFBPBY-FUSKGTFLSA-N 456.711 6.952 0 50 JKAA COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2c(C(N)=O)oc3ccccc23)c(OC)c1 920017795 FGCHUUYWXJHZMC-UHFFFAOYSA-N 483.524 5.269 0 50 JKAA CCN(CC)CCC[C@H](C)N=c1cc(C=Cc2ccccc2Cl)[nH]c2cc(Cl)ccc12 1857589193 CMLVHSVFSYNMGM-IBGZPJMESA-N 456.461 7.056 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](CC(F)(F)F)C3)c12 1875317538 BHCUGDMCTVTBOH-ZDUSSCGKSA-N 471.401 6.022 0 50 JKAA Cc1cccc(F)c1C(=O)N1CC[C@H](c2cn(-c3ccc(Br)cc3F)nn2)C[C@@H]1C 1875337794 FZRGGBCBETZFDU-GJZGRUSLSA-N 475.337 5.025 0 50 JKAA COc1ccc2cccc(Cc3nc(-c4cc5cc(Br)ccc5[nH]c4=O)no3)c2c1 2325863757 VSIXIVQCJKPPNY-UHFFFAOYSA-N 462.303 5.093 0 50 JKAA O=C(COc1ccc(C(=O)Nc2ccccc2Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 935803 ZPWJYMAHGXSNOQ-UHFFFAOYSA-N 472.928 6.402 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)Nc1cccc(Cl)c1 1140811 CSMJVRVYTXLPHN-UHFFFAOYSA-N 456.354 5.423 0 50 JKAA CCCC(=O)N(c1nc(-c2ccc(OCC)cc2)c(CCC)s1)c1ccc(OC)cc1OC 1148869 RNEBJZQQOHAGDW-UHFFFAOYSA-N 468.619 6.643 0 50 JKAA CCOc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OCc4ccccc4)c3c2)cc1 1167058 LUXJSQIHWNRCRX-UHFFFAOYSA-N 465.527 5.298 0 50 JKAA O=C1[C@H](Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc2N1Cc1ccccc1 1201089 QAPVYNBLHNEAKC-RUZDIDTESA-N 457.533 5.259 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCC[C@@H]4c4cccnc4)c3n2)cc1 1423809 SIRQCMBUAUZSJK-OAQYLSRUSA-N 481.478 5.186 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cc(Br)ccc1Cl 2056909 RYIBLDQZCFCVHU-UHFFFAOYSA-N 476.157 7.125 0 50 JKAA COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)ccc1OCc1ccccc1 2488895 IWWYXLAKVBPEQM-XMMPIXPASA-N 496.544 5.587 0 50 JKAA Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4ccn(Cc5ccc(F)cc5)n4)c3N2)cc1 2730252 VUVWNKVLIGXXFK-RTWAWAEBSA-N 480.494 5.191 0 50 JKAA O=C(COc1ccc(Cl)cc1Cl)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 2739212 UGKWYPYXCFBFSF-UHFFFAOYSA-N 455.366 6.801 0 50 JKAA COC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CC[C@H](c1ccccc1)C2 2758419 CUDZREUIYOPZIJ-ZDUSSCGKSA-N 476.417 5.884 0 50 JKAA CCOc1cc(NC(=O)CSc2nccc(-c3cccc(OC(F)F)c3)n2)ccc1OC(F)F 2808964 LTNMHUVIKOKDTG-UHFFFAOYSA-N 497.470 5.476 0 50 JKAA O=C1c2ccc(-c3nc4cc(Cl)ccc4c(=O)o3)cc2C(=O)N1c1ccccc1-c1ccccc1 2869642 QDFVSMCZRIGQHU-UHFFFAOYSA-N 478.891 5.976 0 50 JKAA Cc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)n2)cc1 2882878 HMVDPSBMURUMKW-UHFFFAOYSA-N 473.989 6.162 0 50 JKAA Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c1C 2971653 GQMUQEFPMGVZAG-UHFFFAOYSA-N 482.030 6.550 0 50 JKAA COc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 2979207 IVZMAGKBEMVRNI-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1 9295934 RULHMXBFJFDUQW-XKZIYDEJSA-N 463.486 5.339 0 50 JKAA Cc1cc(=O)c(C(=O)NCCC(C)C)c2n1-c1ccccc1S[C@H](c1ccc3c(c1)OCO3)C2 14973436 ACIPDHOKGNJZEN-VWLOTQADSA-N 476.598 5.040 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc(CC)cc3C(=O)OC)c3cc(Cl)ccc3n2)s1 20212986 NBXFEFSFRAJPPE-UHFFFAOYSA-N 485.030 6.842 0 50 JKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1 20617591 QSCIYMZTQGBSCE-UHFFFAOYSA-N 499.340 5.269 0 50 JKAA Brc1ccccc1/C=C/c1ccc2ccc(/C=C/c3ccccc3Br)cc2c1 71787034 IDFCVJWJQHPCHW-JOBJLJCHSA-N 490.238 8.706 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CC[C@@H](C)CO4)[C@@H](C)[C@@H]32)C1 97971832 LVRAKYNQYKVPIK-OMRXZHHXSA-N 458.683 6.365 0 50 JKAA biogenic Brc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1Br)O2 100702467 GGRAELWWKQMDLJ-UNMCSNQZSA-N 484.191 6.454 0 50 JKAA C1CCC(CC[Si](CCC2CCCCC2)(CCC2CCCCC2)CCC2CCCCC2)CC1 169818542 SWSCGCZYHZJKSQ-UHFFFAOYSA-N 472.918 11.317 0 50 JKAA O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229645152 VPLUCBBKRGKJAS-GMUHPHCISA-N 494.507 5.152 0 50 JKAA O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2)N1CCN(c2ccccc2F)CC1 239310049 IAEWVEIJNVSSTO-RZVVXSKCSA-N 481.615 6.085 0 50 JKAA CC(C)(C)[C@H](NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1)c1nc(-c2ccccc2)no1 334162851 SLCMTWBHGVSFTL-HSZRJFAPSA-N 475.976 6.486 0 50 JKAA CCO[C@@H]1NC(C)=CC(COC)=C1C1=Nc2ccccc2C(c2ccccc2)(c2ccccc2)N1 334163165 NDNKLRIQFOJJLR-LJAQVGFWSA-N 465.597 5.424 0 50 JKAA CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc3ccccc3c2)on1)c1ccc(C(C)C)cc1 1775976273 PXQWAZRPYOKCFF-MHZLTWQESA-N 455.602 6.431 0 50 JKAA COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 1775977350 TXPHFYHHUGVWMF-LEWJYISDSA-N 460.917 6.089 0 50 JKAA CCOc1c(Cl)cc(C(=O)N(Cc2cccc3ccccc23)c2ccccn2)cc1Cl 1857799399 ZQZNLVPZODFAEJ-UHFFFAOYSA-N 451.353 6.787 0 50 JKAA CS(=O)(=O)c1cccc(OC(=O)c2c(Cl)cccc2Oc2ccc(F)c(Cl)c2)c1 1875307543 PYNQASFUGCFJCT-UHFFFAOYSA-N 455.290 5.548 0 50 JKAA CC(=O)N1CCCc2cc(-c3nc(-c4ccc(-c5ccccc5)cc4)nn3C3CCOCC3)ccc21 1875348147 YQLGSGQCHGQZMD-UHFFFAOYSA-N 478.596 5.930 0 50 JKAA O=C(Nc1nc(-c2ccccc2)c(NC(=O)c2cccc3ccccc23)s1)c1cccs1 2050025111 UFXQBOZEBBUNEN-UHFFFAOYSA-N 455.564 6.529 0 50 JKAA O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1Oc1ccccc1 1057215 ZPBYOWKEDJFHEW-UHFFFAOYSA-N 453.527 5.339 0 50 JKAA CCOc1ccc2nc(NC(=O)[C@@H](CC)Sc3nnc4c5ccccc5n(C)c4n3)sc2c1 1067229 NIYIXCMOHRZVMZ-QGZVFWFLSA-N 478.603 5.034 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2cc(C)ccc2C)cc1 1170090 BXYXRNGMHXJEAW-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA CC(C)c1ccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)c4ccccc4n3)C2=O)cc1 1182559 YJWUWMQIURGNJV-QHCPKHFHSA-N 453.567 5.844 0 50 JKAA COc1cc(NC(=O)c2ccccc2)c(Cl)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 1192521 HGMBABUVLGLWGY-UHFFFAOYSA-N 472.994 5.699 0 50 JKAA C[C@@H]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccccc4)n32)C1 1800148 FUDPDEGTWFTGDT-MRXNPFEDSA-N 458.612 5.512 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 2258579 WNRKSPGQYGGMRG-UHFFFAOYSA-N 490.799 6.077 0 50 JKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)COc1nc2ccccc2s1 2260772 NJRXUCDLDRVQBK-UHFFFAOYSA-N 470.666 6.785 0 50 JKAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 2585893 CUOIPSCYWJDJNE-QFIPXVFZSA-N 455.432 5.760 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3cccs3)n2)sc2c1CC[C@@H](C)C2 2790332 ZFHPCVJACDBYGU-CYBMUJFWSA-N 473.645 5.299 0 50 JKAA C[C@H](NC(=O)c1ccccc1NC(=O)CSCc1ccc(Br)cc1)c1ccccc1 2877778 FLNSQQPPIRFPJN-KRWDZBQOSA-N 483.431 5.812 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2cc(Cl)ccc2C)cc1 2959847 BZQONCKNPADFCK-LJQANCHMSA-N 456.995 5.030 0 50 JKAA CCOP(=O)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)OCC 4198742 FNSMDCRPGWSMDB-UHFFFAOYSA-N 460.514 6.489 0 50 JKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 8444993 ILXNQDLKTRNVFE-IXOLWEDKSA-N 478.946 5.895 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(OC3CCCC3)cc2)sc2c1CCCCCCCCCC2 8454360 HQLWJZGSPUFYMK-UHFFFAOYSA-N 497.701 7.718 0 50 JKAA C[C@H](CNC(=O)c1ccc(-c2ccccc2)cc1)Oc1cccc(CN(C)Cc2ccoc2)c1 11868323 NXZMJBHRECFTOF-JOCHJYFZSA-N 454.570 5.776 0 50 JKAA Cc1ccc(-c2ccc(C(=O)N3CC[C@H]4[C@H](CCC(=O)N4Cc4cccc(F)c4)C3)cc2)cc1 11965191 KQKQHSQAJIDFQF-VPUSJEBWSA-N 456.561 5.454 0 50 JKAA Cc1cc(C(=O)Nc2ccccc2-c2nc(CNC(=O)[C@H]3CC(=O)c4ccccc43)c(C)o2)c(C)o1 11995632 LYCOVNDHUICEAZ-QFIPXVFZSA-N 483.524 5.099 0 50 JKAA COc1cc(C)c(CN2CC[C@H]3[C@H](CCC(=O)N3CC(c3ccccc3)c3ccccc3)C2)cc1C 12156810 MESZZDAYOALALM-OFSOJUDTSA-N 482.668 5.957 0 50 JKAA CCn1nc(C)c(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)c1C 12455365 UEHJSJPFUZXWGR-AREMUKBSSA-N 464.679 5.177 0 50 JKAA Cc1ccccc1OCc1nn(C2c3ccccc3Oc3ccccc32)c(=S)n1Cc1ccccc1 12463139 CWCYUCZSTVGYON-UHFFFAOYSA-N 491.616 7.093 0 50 JKAA COCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)c1ccoc1 14985688 KUZAKGMGHZLCCD-UHFFFAOYSA-N 464.905 5.166 0 50 JKAA O=C(NCc1ccccn1)c1cc2cc(C3(O)CCN(Cc4cc5ccccc5s4)CC3)ccc2o1 15067641 ZGCQEDDYJYBNON-UHFFFAOYSA-N 497.620 5.456 0 50 JKAA C[C@]1(c2ccc(Cl)cc2)Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 19880849 OZZGVOXPDPYDRF-FYYLOGMGSA-N 453.767 6.519 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3OC)nc21 20604161 ULOVXBIOOGQDOV-UHFFFAOYSA-N 473.476 5.536 0 50 JKAA O=C1CC[C@@H](N2CCOc3ccc(Cl)cc3C2)CCN1Cc1cccc(C(F)(F)F)c1 20638404 BORRLLBNNGLFBY-HXUWFJFHSA-N 452.904 5.135 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)cc1 20725270 JCYSFCKROXZSSM-UHFFFAOYSA-N 451.570 5.259 0 50 JKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(C)cc3)n2)c(OC)c1 43198646 YTHGMWSEKDMDOA-QFIPXVFZSA-N 461.612 6.553 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C[C@H](C)Cc2ccc3c(c2)OCO3)C1 104374192 JZLXKIVUIFRQGM-KNQAVFIVSA-N 476.646 5.259 0 50 JKAA CC[C@H](C)c1ccc([C@@H](CC)NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 229877661 JAJAKRKUJBFAGW-XGDNWCBASA-N 499.497 6.117 0 50 JKAA CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@@H]2O[C@@H]2[C@@H]2[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]24C)[C@@H]3C1 263615140 ATQBPBZOVWXRTA-IFSNFDRLSA-N 468.678 6.104 0 50 JKAA CC1=CC[C@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 1772502236 XOZIUKBZLSUILX-PGKKFDQZSA-N 491.694 5.266 0 50 JKAA O=C(c1cccs1)N1CCN(C(=O)c2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)CC1 1875310020 ZSFUKJNLSUUKBW-UHFFFAOYSA-N 463.361 5.459 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 731697 YMNOLWRSNISZON-UHFFFAOYSA-N 456.354 5.423 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cncc(Br)c1 958066 XITTUOKACYSZDR-UHFFFAOYSA-N 465.756 5.655 0 50 JKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(OC)ccc4o3)ccc2C)cc1Br 1065288 ITJZLHJZGHQKGW-UHFFFAOYSA-N 481.346 6.225 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(OC)cc2)cc1 1144808 KTNDJVXCUXAZKE-UHFFFAOYSA-N 458.587 5.160 0 50 JKAA Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)c1 1202221 QRPLRNGQYWCLNH-UHFFFAOYSA-N 493.588 6.263 0 50 JKAA Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 1476606 WDHJJXWBENIUOS-UHFFFAOYSA-N 465.376 5.375 0 50 JKAA CCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 2081496 DNKVSZLESSQCCN-NRFANRHFSA-N 475.654 6.846 0 50 JKAA O=C(Nc1ccccc1NC(=O)c1sc2ccccc2c1Cl)c1sc2ccccc2c1Cl 2133613 RXDGIJORYBMIBW-UHFFFAOYSA-N 497.428 7.927 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Br)sc3c2CCCCC3)cc1 2228028 BHJWZQGKESTZOG-UHFFFAOYSA-N 499.430 6.293 0 50 JKAA O=C(CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4)c1ccccc1 2266005 XIPFEBPMOGVIJO-UHFFFAOYSA-N 486.622 5.008 0 50 JKAA O=C(Oc1ccc(Cl)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 2308353 ISCMUPOUGZLWHG-UHFFFAOYSA-N 473.153 7.190 0 50 JKAA O=c1c2c(nc(SCCc3ccccc3)n1CC1CCCCC1)-c1ccccc1CC21CCCCC1 2318455 PRQBPNFGFSDTPC-UHFFFAOYSA-N 498.736 7.583 0 50 JKAA COc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1C(=O)Nc1ccccc1 2748348 YDEMGHSRQGXJJJ-UHFFFAOYSA-N 496.350 6.470 0 50 JKAA CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1 2760223 YCTDDLFKCWWFSI-UHFFFAOYSA-N 482.602 5.193 0 50 JKAA Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c(C)c1 2824236 ALAJHWWPMWKBRO-GOSISDBHSA-N 489.666 5.980 0 50 JKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 2844150 UORQZUYISOYISR-UHFFFAOYSA-N 463.566 5.523 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)c(C)c1 2846191 VNEPADPJYPGKOX-UHFFFAOYSA-N 472.994 5.392 0 50 JKAA COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)n2)cc1 2876284 XFOMWTKVHWXVRS-UHFFFAOYSA-N 489.988 5.862 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)cc1Cl 2982459 DQQSVEWQVRDGIL-UHFFFAOYSA-N 463.704 6.422 0 50 JKAA CC1CCN(C(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CC[C@H](C(C)(C)C)C3)CC1 2984911 BHZOLGRVFOQWLH-KRWDZBQOSA-N 473.082 6.677 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c(C)c1 2996811 DWKOOTQMAWBBFI-UHFFFAOYSA-N 475.639 5.674 0 50 JKAA CCCS(=O)(=O)C(=C(Nc1ccc(CC)cc1)Nc1ccc(CC)cc1)S(=O)(=O)CCC 3001521 BVYQNGPVTCLZKL-UHFFFAOYSA-N 478.680 5.112 0 50 JKAA CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 3781952 MJJALKDDGIKVBE-UHFFFAOYSA-N 469.669 7.218 0 50 JKAA biogenic,world O=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@]2=O 8654512 GMZPNOBJMFHFLB-DHUJRADRSA-N 484.621 5.634 0 50 JKAA O=C(CSc1nc2cc(C34CC5CC(CC(C5)C3)C4)ccc2o1)c1ccc(-c2ccccc2)cc1 12376967 FNVURSOOCLDBHI-UHFFFAOYSA-N 479.645 7.938 0 50 JKAA CC(C)(C)c1ccc(CN2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1 13321208 ASJNJFYRXFSYOM-UHFFFAOYSA-N 453.936 6.006 0 50 JKAA O=C(CSc1nnc(CC23CC4CC(CC(C4)C2)C3)n1C1CC1)Nc1ccc(OC(F)F)cc1 13959847 PTFPVWVBTRFGRZ-UHFFFAOYSA-N 488.604 5.704 0 50 JKAA Cc1nc(CN(C)Cc2ccc(OCCN(C)C(=O)c3ccccc3C(F)(F)F)cc2)cs1 14879497 POTHJSOKXURSSQ-UHFFFAOYSA-N 477.552 5.253 0 50 JKAA CN1CCC(C(=O)N2CCC[C@@H](COc3ccc(CN(C)Cc4cccc5ccccc45)cc3)C2)CC1 14993737 UJVSRSNTIPAUEX-AREMUKBSSA-N 499.699 5.431 0 50 JKAA Cc1csc(CN(C)[C@@H]2CCc3c(sc4ncn(Cc5cc6ccccc6s5)c(=O)c34)C2)n1 14999264 TVJHORZHPMNNOH-QGZVFWFLSA-N 492.695 5.475 0 50 JKAA CSc1ccc(C[C@]2(CCC(=O)N[C@@H]3CCCC[C@H]3c3ccccc3)CCC(=O)N2)cc1 15007353 QTRDCABRVFGVIW-XFAFFCHDSA-N 450.648 5.223 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12 15224967 RYVCHOIUGGDHEX-UHFFFAOYSA-N 476.532 6.085 0 50 JKAA Cc1ccccc1-c1noc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)n1 16448500 QJWYHANTXOYLPQ-UHFFFAOYSA-N 486.622 5.977 0 50 JKAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 16448595 BOCFVFTZDIBFFF-FQEVSTJZSA-N 493.629 5.193 0 50 JKAA CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@H]12 16662424 TZUYGLZQKKJZOU-TVNKHIRZSA-N 491.587 5.801 0 50 JKAA CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 20191765 BSJAZJJTRREUJQ-UHFFFAOYSA-N 488.565 5.726 0 50 JKAA CCc1ccc(NC(=O)c2c(NC(=O)c3ccn(CC)n3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 20192603 UWXYOZXCSODQPW-SFHVURJKSA-N 478.662 6.183 0 50 JKAA O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)OC[C@H](C(=O)O)c1ccccc1 25584668 KZPZBFSMBCMNFT-QHCPKHFHSA-N 460.917 5.147 0 50 JKAA Fc1cccc(Cl)c1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 25782854 JLCZBAKAFNOVRG-SIKLNZKXSA-N 457.730 6.484 0 50 JKAA CC1(C)[C@H]2CC[C@]3(C)[C@@H](CC=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O 71769499 JZFSMVXQUWRSIW-MJMFGRRKSA-N 456.711 7.234 0 50 JKAA c1ccc2c(c1)c1ccccc1n2-c1ccc2[nH]c3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1 112991119 OGDZAJUZGODBKX-UHFFFAOYSA-N 497.601 9.515 0 50 JKAA CC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)c1 222357727 DBUWPYDSLYIBCA-RPQLRNILSA-N 473.572 5.930 0 50 JKAA C[C@@H]1CC[C@@H]2[C@H](CC[C@@H](C)N2C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)C1 245227771 OYOKCOXTBXCBKO-RPLGYBLPSA-N 482.550 5.943 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC 245255480 IQCWCJRRMCDPEN-RDPSFJRHSA-N 455.341 6.253 0 50 JKAA CC1=C(C)[C@H](NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]32)N(C[C@H]2CCCO2)C1=O 252444403 SOKAJMCFNYVCHY-SOPSBNBFSA-N 478.721 6.094 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@@H](F)[C@@]2(O)C1 257348448 FPKAKGMAUFANQP-UFBPEPPPSA-N 464.706 7.102 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C=CC4=C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 257348963 KJRLFFDMSLSIGS-MALPIRADSA-N 488.756 9.029 0 50 JKAA O=C(C[C@@H]1CCC[C@H]2CCCC[C@@H]12)N1CC[C@@H]2CN(c3ncnc4c3CCCC4)C[C@@H]2CC1 1875338058 MWNGAMMGUAMVFK-QWQGWLCTSA-N 450.671 5.027 0 50 JKAA Cc1ccccc1-n1nc(SCc2nc(-c3ccc(N4CCCNC4=O)cc3)no2)sc1=S 1875351365 TUZDHGHMLBCBMI-UHFFFAOYSA-N 496.643 5.234 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccccc23)CC1 649333 HXCJRTGTVUGZNK-UHFFFAOYSA-N 465.597 5.996 0 50 JKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 676854 ZVLFGWSQTJNEJY-FQEVSTJZSA-N 466.603 5.038 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccccc2Cl)cc1 1109927 JMVGXZYOPDZPHY-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1132139 PWBJBHSYWIUGGF-UHFFFAOYSA-N 491.034 5.213 0 50 JKAA O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 1153253 CQRUIBRGYASXLG-UHFFFAOYSA-N 471.534 5.194 0 50 JKAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c1 1200353 MTZCLFRPBVTFQP-UHFFFAOYSA-N 460.511 5.097 0 50 JKAA Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(-c5nc6ccccc6o5)cc4)cc3C2=O)cc1C 1234085 UXSAHNRYVUEJHV-UHFFFAOYSA-N 487.515 6.165 0 50 JKAA O=C(Cc1c(Cl)cccc1Cl)N1CCCN(C(=O)Cc2c(Cl)cccc2Cl)CC1 1457135 CJLJWKQFNYZMJU-UHFFFAOYSA-N 474.215 5.146 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@]1(C)CC1(Br)Br 2103291 NVKSGHZUSVWXHP-INIZCTEOSA-N 473.186 5.036 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3cccs3)n2)sc2c1CC[C@H](CC)C2 2805512 YVKIRRWZRIPCKU-AWEZNQCLSA-N 487.672 5.689 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1I 2859693 ZCGUEMNDRRQLEQ-UHFFFAOYSA-N 465.143 5.033 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 6459000 KVLRUABCGGHYMF-YRNVUSSQSA-N 482.765 6.306 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 9086440 JQEZXYRLDNYISZ-UHFFFAOYSA-N 477.611 5.975 0 50 JKAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N[C@H](c3ccccn3)C(F)(F)F)c21 11789438 PUAJHMCBYIMSCL-JOCHJYFZSA-N 499.468 5.249 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)c1cc2ccccc2o1 12035504 IOARIMOJQIFAKW-UHFFFAOYSA-N 495.535 5.734 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)cc2)cc1 13616539 WSEMHUIXRFOPRO-ISKFKSNPSA-N 465.347 5.709 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccccc3C)cnc2n1C[C@@H]1CCCO1 14740368 LVSUOZZGROQLNF-QHCPKHFHSA-N 498.583 5.175 0 50 JKAA O=C(Cc1ccc2c(c1)OCO2)N(Cc1cccc(OCCc2cccs2)c1)C1CCCC1 14878744 XUHAXSZIDPGJGN-UHFFFAOYSA-N 463.599 5.612 0 50 JKAA O=C(CSc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1)NC1CCCCC1 16286054 XZEODJPMVLNSOY-UHFFFAOYSA-N 456.615 5.552 0 50 JKAA Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)(F)F)cc(-c4ccc5c(c4)OCCO5)nc32)c1 20604776 MPIUGORSCMEOAN-UHFFFAOYSA-N 471.460 5.209 0 50 JKAA Cc1ccc2c(-c3ccccc3)c(C3=NN(C(=O)c4cccs4)[C@@H](c4ccco4)C3)c(=O)[nH]c2c1 170655463 ORVPNSNZOZHXJQ-JOCHJYFZSA-N 479.561 6.150 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 245310671 JPEHTRNFVOGXMW-KCWPFWIISA-N 462.977 6.723 0 50 JKAA C[C@@H](c1nnc(SCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)n1-c1ccc(Cl)cc1)N(C)C 248328876 CEQQZWPCJOLDFZ-WVCKHHOPSA-N 476.090 5.063 0 50 JKAA CC[C@]12C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1C(C)=C(CC[C@@H](C)CNC(C)=O)O2 1857524689 XDYAORUBBXVCPQ-ISNGAXRASA-N 483.737 6.542 0 50 JKAA CN(C)Cc1ccc(-c2nc([C@@H](Cc3cccnc3)C3CCCC3)n([C@@H]3CCCSC3)n2)cc1 1875348641 XOFGWPVIFSATII-FTJBHMTQSA-N 475.706 5.986 0 50 JKAA O=S1(=O)NC(CN[C@H](c2ccc(Cl)cc2)c2cccc(-c3ccccc3)c2)=Nc2ccccc21 2325822411 WJMPSDMHWUUEKW-HHHXNRCGSA-N 488.012 5.708 0 50 JKAA Cc1ccc([C@H](NC(=O)[C@H](C)n2ccnc2-c2ccccc2)c2cccc(S(C)(=O)=O)c2)c(C)c1 2325828204 AWWBKWSSHNTRJR-HFZDXXHNSA-N 487.625 5.037 0 50 JKAA CC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 702452 MFSYOHBNWQQLKF-HXUWFJFHSA-N 494.831 5.455 0 50 JKAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)c1 1061658 XEPSIVDIWOBGRZ-UHFFFAOYSA-N 462.493 5.684 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2Cl)cc1 1168150 QCUJRCMVNGYSEZ-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1 1198565 NXLAYPUMTKQTRN-UHFFFAOYSA-N 497.831 5.543 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1206647 LCQOMBYZTPPWOX-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3c(Cl)cccc3Cl)cc12 1799074 SLMQANYIRXDLEW-UHFFFAOYSA-N 458.135 6.566 0 50 JKAA biogenic COc1ccc(-n2c(SCc3cccc(F)c3)nc3sc4c(c3c2=O)CCCC4)cc1 1819938 FKYJMCUQACOPFS-UHFFFAOYSA-N 452.576 5.766 0 50 JKAA Cn1cnnc1SCC(=O)Nc1ccc2nc(SCc3cccc4ccccc34)sc2c1 1899484 QEDGILHXYBACHW-UHFFFAOYSA-N 477.640 5.601 0 50 JKAA CCOC(=O)c1cccc(NC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccccc23)c1 2774542 GVTBMLBGMAXZMB-UHFFFAOYSA-N 456.498 5.348 0 50 JKAA O=C(Nc1ccc(I)cc1C(=O)N1CCCCC1)c1cccc2ccccc12 2840398 ANCNFLYQHRMZSZ-UHFFFAOYSA-N 484.337 5.323 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 8589879 KQOPVVYWDRTIRI-LJQANCHMSA-N 476.642 6.341 0 50 JKAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2 8682710 QVHZBVVJFIQHBX-UHFFFAOYSA-N 470.617 6.431 0 50 JKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nc(C)cc(=O)[nH]1 9065446 ZQBHOYAMODMUHY-UHFFFAOYSA-N 491.685 5.371 0 50 JKAA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N2CCC(C)CC2)cc1 9216298 FWMFTXLSBCZQJI-JLPGSUDCSA-N 497.422 6.591 0 50 JKAA CN(Cc1ccc(OCC[C@H]2CCCCN2C(=O)C2CCCCC2)cc1)Cc1cccs1 11868209 NHFIKGJTKVFBJF-XMMPIXPASA-N 454.680 6.110 0 50 JKAA Cc1ccsc1[C@H]1Cc2c(C(=O)N3CCCCCC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 14888607 GLFMPHGHJDUMKE-HSZRJFAPSA-N 499.101 6.575 0 50 JKAA CCOc1cc(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccco3)C3CC3)CC2)ccc1O 15001987 IQKOYIDMDABMPW-AREMUKBSSA-N 488.628 5.512 0 50 JKAA Cc1c(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)oc2ccc(Br)cc12 16393227 FZAZGIKBBJUXLX-UHFFFAOYSA-N 478.368 6.039 0 50 JKAA CC[C@H]1CCc2sc(C(=O)Nc3nn(Cc4ccc(Cl)cc4)cc3Br)cc2C1 20568562 HPCLPGCPPDMGTQ-ZDUSSCGKSA-N 478.843 6.176 0 50 JKAA Cc1ccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(-c4ccc(C)cc4)c23)cc1 20613928 HZQKLXILIMOFSC-UHFFFAOYSA-N 451.498 5.869 0 50 JKAA C[C@@H](c1cc(-c2ccccc2)[nH]n1)N(C)[C@@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 42484233 DFEFDKCUGTWGAL-FXAWDEMLSA-N 480.996 5.033 0 50 JKAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(Cc1cccc3cccnc13)C2 55073568 SMWYCFQQHRLFBN-UHFFFAOYSA-N 460.961 5.967 0 50 JKAA COC1(OC)[C@]2(C)C(C)=C(C)[C@]1(C)[C@@H]1CC[C@@H]3[C@@H](CC[C@@H]12)[C@]1(C)C(C)=C(C)[C@]3(C)C1(OC)OC 104129703 HMMFHTUFQBGNEC-FZVWTBKVSA-N 472.710 6.756 0 50 JKAA c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(Nc4cccc5ccccc45)cc32)cc1 225173234 UTPHYWKHMFUUMQ-UHFFFAOYSA-N 459.592 8.947 0 50 JKAA in-vitro CCCO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)/C=C/[C@@H](CC)C(C)C)CC[C@H]32)C1 253620530 KIPSMTPEMGYLOP-JSQMBBPZSA-N 454.783 9.235 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]3C[C@@H](c3ccccc3)[C@H]2C(=O)c2ccccc2)C1 254618256 JWFNKWCLKCAFGV-MQMGWLQZSA-N 496.691 7.774 0 50 JKAA COc1cc(OC)c([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1OC 409413370 BRBBXAUKAHLFGD-DEOSSOPVSA-N 475.545 5.098 0 50 JKAA CC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 1848443791 NMSBQRSQYHTTIB-CIUZHBIDSA-N 457.699 5.626 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1ccccc1C(F)(F)F 664254 UBBIBOMUQRZCRI-UHFFFAOYSA-N 473.455 5.218 0 50 JKAA COc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 1049559 XOTZCKGILMGMGT-UHFFFAOYSA-N 459.315 5.226 0 50 JKAA Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccccc3F)C2=O)cc1 1146483 YXSNTTZNRJYIPM-OYKKKHCWSA-N 461.514 5.632 0 50 JKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 1168171 MKYXQXBSGCYYJS-UHFFFAOYSA-N 483.804 5.865 0 50 JKAA CCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1 1770077 YJVWGGCWELWVJB-FQEVSTJZSA-N 470.443 6.353 0 50 JKAA CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 1916152 HBCNPGDBSYGZDD-UHFFFAOYSA-N 498.545 7.222 0 50 JKAA NC1=C(c2nc3ccccc3s2)[C@@H](c2ccc(Cl)cc2)c2c(c3ccccc3oc2=O)O1 2200154 ZVDGFQGNGBGUJK-IBGZPJMESA-N 458.926 5.908 0 50 JKAA biogenic Cc1c(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)oc2ccccc12 2316052 HDMVZFHCASAGKO-UHFFFAOYSA-N 477.998 6.798 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2329222 AWWCOCPQSNZQOX-UHFFFAOYSA-N 494.613 5.839 0 50 JKAA O=C(CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1Cl 2810563 WWBVEJNCEPCTAX-UHFFFAOYSA-N 489.877 6.171 0 50 JKAA CCSc1nnc2c(n1)O[C@H](c1cc(Cl)ccc1OC)Nc1ccc(Br)cc1-2 2822612 GBNPWLOFOCLGOL-QGZVFWFLSA-N 479.787 5.578 0 50 JKAA C[C@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3)c1ccccc1 2838858 BCJIXTNWKZNAOU-KRWDZBQOSA-N 481.687 5.812 0 50 JKAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N[C@@H](C)c1cc(OC)ccc1OC 2859115 UYMOFFACXVVMSR-HNNXBMFYSA-N 470.616 5.190 0 50 JKAA Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C 2877682 ONJGCFWPRMOPJQ-UHFFFAOYSA-N 470.594 6.332 0 50 JKAA aggregator CCCSc1nnc2c(n1)O[C@@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1-2 2882636 YOKLAGUIIIJCDT-DEOSSOPVSA-N 456.571 6.123 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1cc(Br)c(O)c(OC)c1)Nc1ccccc1-2 2913062 WDKUMVFZPNHYFL-GOSISDBHSA-N 475.368 5.021 0 50 JKAA O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O)c1ccccc1 2938370 RXEQPJQJISLXGX-UCQKPKSFSA-N 463.942 5.838 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc1Cl 2978607 UQMZZBSWOHVQIK-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA O=C(COc1ccc(F)cc1)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 8673716 OCOAMVZWUPUGPA-UHFFFAOYSA-N 493.585 5.134 0 50 JKAA CC1(C)Cc2ccccc2C(c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)=N1 8846772 OECTYLZCIYYDQX-UHFFFAOYSA-N 451.517 6.736 0 50 JKAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)CSc4ccccc4)c(C)o3)cc2)o1 14995914 RFIRNSRNYBYHSR-UHFFFAOYSA-N 491.569 5.050 0 50 JKAA Cc1ccc2nc(-c3ccccc3C)c(CN(C[C@@H]3CCCO3)C(=O)CCn3ccc(C)n3)cc2c1 15070591 XLJQAMFDNKZLIE-SANMLTNESA-N 482.628 5.621 0 50 JKAA COC(=O)c1ccc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1 16672239 VVGWPNZHXXDXJO-VWLOTQADSA-N 451.950 5.292 0 50 JKAA Cc1ccc2nc(-c3ccc(C)s3)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1 20407690 XWMTZFUNQJHPBL-UHFFFAOYSA-N 462.018 6.196 0 50 JKAA O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1cc(-c2cccc(Cl)c2)nc2ccccc12 20533869 FKZJSVBRWHVOFE-UHFFFAOYSA-N 473.363 6.706 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@H]1[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]12 39942706 CCNIYQVWQJGGBH-HYKAXVNXSA-N 488.753 7.581 0 50 JKAA CC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccc(F)c(Cl)c1 170614092 MEDKTXZPXAYNQZ-HSZRJFAPSA-N 494.353 6.751 0 50 JKAA c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1 204574551 VPPRLINZYBFAMS-UHFFFAOYSA-N 474.567 7.970 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@H]32)C1 257357188 MOCXVMUOQCSGGF-RPYDFTFWSA-N 458.727 7.464 0 50 JKAA Cc1[nH]c2ccccc2c1SCCNc1ncc(C(F)(F)F)cc1I 1775985467 KNTCITHXJUUKDM-UHFFFAOYSA-N 477.293 5.699 0 50 JKAA CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1 1857624745 CKDZWMVGDHGMFR-XLCVYOQESA-N 456.755 8.740 0 50 JKAA biogenic CCc1ccccc1NC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 673764 OVMHNNJSKPTRGT-DZGCQCFKSA-N 454.905 6.073 0 50 JKAA CC(C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)(c1ccccc1)c1ccccc1 1109615 FNJLLQYEWLKFAQ-UHFFFAOYSA-N 489.619 5.594 0 50 JKAA CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 1127515 CXOVTXDZXNNNHG-UHFFFAOYSA-N 468.932 5.486 0 50 JKAA COc1ccc(C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1Br 1740895 QPVQMHVGSIPUCC-UHFFFAOYSA-N 493.691 6.450 0 50 JKAA COc1cccc(COc2ccccc2[C@H]2Nc3ccccc3C(=O)N2c2cccc(C)c2)c1 2085721 KREKCRFJFDUSRD-NDEPHWFRSA-N 450.538 6.354 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3Cl)nc3ccccc3c2=O)cc1 2259942 XJBACQHISJDVPW-UHFFFAOYSA-N 463.990 5.695 0 50 JKAA O=C(COC(=O)[C@@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)c1ccc(Br)cc1 2343601 MHCQJZFPDYMVLP-OAQYLSRUSA-N 484.321 5.068 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccn(Cc5ccccc5C)n4)c3n2)cc1 2770319 JZAOLHIUDRLEGN-UHFFFAOYSA-N 472.499 5.448 0 50 JKAA COc1cc2c(-c3ccc(Cl)cc3Cl)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 2934288 RUNWKTIWPJMCGJ-UHFFFAOYSA-N 464.352 6.873 0 50 JKAA Clc1cc2c(cc1[C@H]1Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O1)OCO2 3000326 CFWGSTCAICMBKZ-QFIPXVFZSA-N 476.945 5.716 0 50 JKAA COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 4199843 AKNZPLGRLJFZQL-QZTJIDSGSA-N 455.576 5.413 0 50 JKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1nonc1NC(=O)COc1ccccc1[C@@H](C)CC 8400640 RMJVLFNIBAHUAR-ROUUACIJSA-N 480.565 5.132 0 50 JKAA COc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c(OC)c1 8448093 ULCHUAYMSNTJHW-UHFFFAOYSA-N 462.615 5.049 0 50 JKAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(Cc2c[nH]nc2-c2ccccc2)CC1 11882009 RIMWJUUPDWZWNA-GDLZYMKVSA-N 482.676 5.074 0 50 JKAA COCc1ccc(C(=O)N2CCC(n3c(CCc4ccccc4OC)nc4ccccc43)CC2)o1 11911675 WKSZJTPRGRGBHU-UHFFFAOYSA-N 473.573 5.047 0 50 JKAA COc1ccc(CN(C(=O)c2cccc(-c3cccc(F)c3)c2)C2CC2)cc1OCc1ccncc1 12035162 RYPXVONMNMFGDI-UHFFFAOYSA-N 482.555 6.280 0 50 JKAA COc1cc([C@@H]2CCN(Cc3cccc(OCCO)c3)c3ccccc3S2)cc(OC)c1OC 12135503 ALCJTHWMCSJFTM-VWLOTQADSA-N 481.614 5.327 0 50 JKAA Cc1cc(=O)c(C(=O)NC2CC2)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccsc1)C2 12331511 DDVUVIGJZACPFO-HXUWFJFHSA-N 476.545 5.508 0 50 JKAA C[C@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1 13980037 UWXSAYUXVSFDBQ-ZDUSSCGKSA-N 466.954 5.249 0 50 JKAA in-vitro COc1cc2nc(-c3ccccc3C)c(CN(C(=O)C3CCCCC3)C3CC3)cc2c(OC)c1OC 14976557 FJNWBARJUIKIGU-UHFFFAOYSA-N 488.628 6.307 0 50 JKAA Cc1ccc(OCCN(C)C(=O)[C@H]2CC23CCN(Cc2nc(-c4ccccc4)cs2)CC3)cc1 15008206 GYXUVSNENSEHSW-XMMPIXPASA-N 475.658 5.258 0 50 JKAA Cc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccccc5C)c4)c3N2)cc1 18195279 HJQWEGPDNVONRH-DHIUTWEWSA-N 476.531 5.360 0 50 JKAA CCCC[C@H](CC)CN(C[C@H](CC)CCCC)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 19862748 OEWHFECVCCEXME-SZPZYZBQSA-N 468.704 6.077 0 50 JKAA O=C(c1ccc(Br)cc1)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 25577406 FASBCGDNEYSTPI-RPLLCQBOSA-N 483.365 6.355 0 50 JKAA C[C@H](O)c1cccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)c1 101857338 CTQREKOBNCIRTE-VZJVUDMVSA-N 470.904 5.564 0 50 JKAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C1=O 137790823 TUEBVZMUJOZKPU-FDFHNCONSA-N 453.325 5.353 0 50 JKAA O=C1N[C@H](c2ccc(-c3cccc(Cl)c3Cl)o2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 226453599 YRCMRBVJGRBASF-CDXJDZJCSA-N 499.272 5.357 0 50 JKAA CC(C)CCNC(=O)CC[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]3CC[C@@]12C 334162288 RUCQZNHCAMTJQP-UJOOUSLISA-N 461.731 5.556 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc(OCC(C)C)cc3)C2=C1O 409413363 BKGOGCBVDVQJBI-VWLOTQADSA-N 457.574 6.107 0 50 JKAA CC(C)(C)OC(=O)N1CCCC[C@H](N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)C1 685950016 YYRXHSVSNOWYMM-IBGZPJMESA-N 494.588 5.112 0 50 JKAA COc1ccc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2ccc3cccnc3c2O)cc1 1848442544 AENIZIUUCGKJBA-VWLOTQADSA-N 465.553 5.311 0 50 JKAA COc1ccc2cc1OCCCCN(C(=O)c1onc3ncccc13)CCc1c([nH]c3ccccc13)C2 1857704845 IAJKGKQFKRBVOM-UHFFFAOYSA-N 496.567 5.161 0 50 JKAA Cc1c(C(F)(F)F)nn(C)c1NC(=O)N[C@@H]1CCCc2nc(-c3ccc(F)cc3)sc21 1875317802 FOAWBVDXJNYQFJ-CQSZACIVSA-N 453.465 5.209 0 50 JKAA CC(C)(C)OC(=O)N1CCc2ccc(-c3cn(Cc4cc(Cl)ccc4Br)nn3)cc21 1875336225 AAEPIUROLQXNFB-UHFFFAOYSA-N 489.801 5.707 0 50 JKAA C[C@@H](NC(=O)NCC1(Sc2ccccc2)CCCC1)c1noc(-c2ccc(Cl)cc2)n1 1875352461 HYEUSRREMVDJFW-MRXNPFEDSA-N 456.999 5.855 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)[C@H]1CCC[C@@H](C)C1 2325862309 PMQQGHAHVCRUJB-HKBOAZHASA-N 453.590 5.486 0 50 JKAA O=C(NCc1ccco1)c1cc(I)ccc1NC(=O)c1cccc2ccccc12 1111287 MGTYNLPDFSPYAH-UHFFFAOYSA-N 496.304 5.220 0 50 JKAA CC(=O)c1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 1151949 XOZIABFVXLAQLX-UHFFFAOYSA-N 491.396 5.026 0 50 JKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 1517163 IBLLTFASBFHDLS-UHFFFAOYSA-N 456.302 5.159 0 50 JKAA CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OCC)C1c1ccc(Cl)cc1 1749194 BDFKTLSPKYBMCX-UHFFFAOYSA-N 469.965 5.627 0 50 JKAA CCOc1ccc(-n2c(SCc3cccc(F)c3)nc3sc4c(c3c2=O)CCCC4)cc1 1782583 UPHOUGRUAUOTQZ-UHFFFAOYSA-N 466.603 6.156 0 50 JKAA CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccccc3n2)cc1 2079445 NJVOGEVOPPAILG-UHFFFAOYSA-N 474.354 6.266 0 50 JKAA CC[C@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 2334452 VIEOWXCYIFEXTC-LBPRGKRZSA-N 451.379 6.581 0 50 JKAA c1csc(-c2ccc(-c3nc4sc(-c5ccc(-c6cccs6)s5)nc4s3)s2)c1 2518822 FGEHKALXLGAYNW-UHFFFAOYSA-N 470.716 8.667 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2cccc(C(F)(F)F)c2)cc1 2814808 ZZTJOYJMONWARG-UHFFFAOYSA-N 480.552 5.216 0 50 JKAA CC(C)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 2837678 CDBBPAJSRLXICR-UHFFFAOYSA-N 484.621 6.458 0 50 JKAA aggregator COc1cc(C(=O)Nc2ccc(I)cc2)ccc1OCc1ccc(Cl)cc1 2985985 QKBQDCMWIIUDNO-UHFFFAOYSA-N 493.728 5.785 0 50 JKAA CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c1 14291030 OFAYDJJMFIJCLQ-UHFFFAOYSA-N 481.980 5.327 0 50 JKAA CC(C)N1CCc2c(sc3nc(SCc4ccc(Cl)cc4)n(Cc4ccccc4)c(=O)c23)C1 19708578 SKKUTPXAKDCWRG-UHFFFAOYSA-N 496.101 6.219 0 50 JKAA S=C(Nc1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19841141 WPTDWHXEQUKQNM-UHFFFAOYSA-N 466.448 5.553 0 50 JKAA Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 22923000 ZVUGPMKBUOXJRP-HHHXNRCGSA-N 458.646 5.265 0 50 JKAA CC[C@H](C)C(=O)N1c2ccccc2[C@@H](N(C(=O)COc2ccccc2)c2ccccc2)C[C@H]1C 101482238 STCHVDZRUSRENI-XXAUWVGASA-N 456.586 6.011 0 50 JKAA COc1ccc2cc([C@@H]3CC(=O)Oc4c3c(C)cc3oc(=O)cc(-c5ccccc5)c43)c(O)nc2c1 253623845 QHYPRWXPDHXNCO-FQEVSTJZSA-N 479.488 5.472 0 50 JKAA biogenic CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC 263619529 ZCFZKRHJFSHMDV-UHFFFAOYSA-N 496.006 5.372 0 50 JKAA O=C(N[C@H](CC(=O)N1CCSC[C@@H]1c1ccc(Cl)cc1)c1ccccc1)c1ccccc1Cl 1875347244 SBPPJVRMAXRPEE-DNQXCXABSA-N 499.463 6.171 0 50 JKAA O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)Nc1ccc(F)cc1 952433 QNQMJVYOKGIHSM-UHFFFAOYSA-N 477.542 5.577 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2cc(Cl)ccc2Cl)cc1 1068861 QJPBOUVWUVVTHV-UHFFFAOYSA-N 469.434 5.336 0 50 JKAA O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2)c1ccc(Cl)cc1Cl 1103695 MLDDBVHAKFHWPP-CYBMUJFWSA-N 453.391 5.095 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2)cc1 1113144 ISRWIBMEXYTIKR-UHFFFAOYSA-N 458.539 5.840 0 50 JKAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)c1 1123546 MMCYUWHFXPZPKB-UHFFFAOYSA-N 462.615 5.199 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(Cl)cc2C)cc1 1173681 IMUZMVWKDKLHQB-UHFFFAOYSA-N 477.413 5.753 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2cccnc2)cc1 1297345 JLKCRXYVDIFBTA-UHFFFAOYSA-N 479.993 5.421 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCc3ccc(C)cc3)cc12 1799069 FMARNTVWLCJESJ-UHFFFAOYSA-N 465.343 6.926 0 50 JKAA biogenic Cc1ccc(C(C)C)c(OCC(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)c1 2088173 DFLRMFMONOCGGL-UHFFFAOYSA-N 460.405 6.304 0 50 JKAA COc1ccc(C(=O)N[C@H](Nc2cc(C(F)(F)F)ccc2Cl)C(Cl)(Cl)Cl)cc1 2271881 CJHXCIBKBLNDRX-HNNXBMFYSA-N 476.109 5.906 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2737840 MUMAFIIPTPERPQ-UHFFFAOYSA-N 495.715 8.133 0 50 JKAA COCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2843148 VSBDBZNFSPHHOG-UHFFFAOYSA-N 498.958 5.113 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3cccc(OC)c3oc2=O)sc(C)c1-c1ccccc1 2865598 NDWBKPURZJZMCC-UHFFFAOYSA-N 463.511 5.268 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1ccc(O)c(-c2nc3cc(C)c(C)cc3o2)c1 2936822 XFFXLLANISZTKY-UHFFFAOYSA-N 467.319 5.841 0 50 JKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cccc(F)c1 2979556 LCPGCPOPXUKLAG-UHFFFAOYSA-N 462.333 5.512 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 3463488 IHKAWHBHDFENLC-UHFFFAOYSA-N 497.831 5.785 0 50 JKAA CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 6745272 FNHKPVJBJVTLMP-UHFFFAOYSA-N 482.821 5.689 0 50 JKAA biogenic,fda CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(Sc3nnc(C)s3)n2)cc1 8431826 VKDDKYFOAUVVDW-UHFFFAOYSA-N 481.607 5.467 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccc(O)c(OC)c1)N(c1ccccc1)C3=O 8613064 FVMPCJBIZQLYBH-QHCPKHFHSA-N 461.543 5.236 0 50 JKAA CCOc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)ccc1OCc1ccccc1Cl 9145006 MXPOSZAVPDJKHA-MHZLTWQESA-N 488.971 6.677 0 50 JKAA CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2Cl)CC1 9426151 IYBRSQKYFBWCIV-UHFFFAOYSA-N 472.029 5.104 0 50 JKAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C(=S)N1c1cccc2ccccc12 9972562 RJIZRAYJWIAGAZ-AHKZPQOWSA-N 477.564 6.108 0 50 JKAA Cc1cc2c(C)nc(N3CCC(N[C@H](CCn4ccnc4C)c4ccccc4)CC3)nc2cc1F 11911767 CNYSNZZSVZUSEL-AREMUKBSSA-N 472.612 5.281 0 50 JKAA Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(C(=O)c2cc(C)nc4c(C)c(C)ccc24)CC3)c1 11963250 QKZHHZRVWDQERL-RUZDIDTESA-N 455.602 5.658 0 50 JKAA c1ccc(-c2cc(-c3ccccc3)[n+](Cc3nnn(-c4ccccc4)n3)c(-c3ccccc3)c2)cc1 15770449 GJAMNQJBAWUGDJ-UHFFFAOYSA-N 466.568 5.999 0 50 JKAA Brc1ccc(/N=N/C(=N\Nc2ccccc2)c2ccc(Br)cc2)cc1 15771993 MICSIJKNSDFCDA-DYBOKRGISA-N 458.157 6.769 0 50 JKAA CCCC[C@H](C(=O)Nc1ccccc1OC)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18067486 KTPTYAVHLUXAIO-HNJJUORWSA-N 494.591 5.085 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3ccccc3Cl)cc12 19892318 YPQFBGHXOFLWCE-UHFFFAOYSA-N 483.749 5.825 0 50 JKAA O=S(=O)(c1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)cc1)N1CCCc2ccccc21 20533684 ODXVVJTWECVQKL-UHFFFAOYSA-N 492.453 5.944 0 50 JKAA COc1cccc(N[C@H](c2cc(Cl)cc(Cl)c2OC)P2(=O)OCC(C)(C)CO2)c1 22017867 QBDITZYKGWZQAF-IBGZPJMESA-N 460.294 6.387 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577501 NOZHEUIUIKOVST-XNMGPUDCSA-N 485.381 6.853 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1OC 25579070 GVSVONRREBTFCW-GBXCKJPGSA-N 499.792 6.362 0 50 JKAA Clc1ccc([B-](c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 169746893 YDZVWRCUBOSVBI-UHFFFAOYSA-N 457.016 5.678 0 50 JKAA in-vitro COc1c2c(cc3c1[C@H](c1ccccc1)CC(=O)O3)C=CCCCC(=O)CCC[C@H](C)OC2=O 254705528 KAIDUUNCYDXEDE-AVRDEDQJSA-N 462.542 5.618 0 50 JKAA biogenic CC(=O)O[C@@H]1C[C@@H]2CC[C@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)C[C@H]1OC(C)=O 257349555 OXIWJSLKPDAMRJ-LOWARDTESA-N 488.753 7.581 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc(Cl)cc3Cl)C2=C1O 409415563 PRWFKUGIJMRYRK-HSZRJFAPSA-N 482.411 6.844 0 50 JKAA COc1ccc(-c2oc3c(O)c4c(cc3c2CC(=O)O)C(=O)CC2(CCC(C)CC2)O4)cc1 1848443246 AAQVQTXBJIYNKB-UHFFFAOYSA-N 450.487 5.355 0 50 JKAA Cc1ccc(-c2nc(NC(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)sc2NC(=O)c2ccco2)cc1 1857798892 FOZLNOHHJJFRMM-RBUKOAKNSA-N 477.973 6.359 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1Br 881851 BQABQQLWMXCJEB-UHFFFAOYSA-N 482.359 5.393 0 50 JKAA O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl 1136152 YFTRCYCDPOIEEF-UHFFFAOYSA-N 455.750 5.700 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2cccc(Cl)c2)cc1 1144874 SVCLQMNRLRTIRA-UHFFFAOYSA-N 499.803 5.489 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1175010 OHNNFUWYOHXMRE-SANMLTNESA-N 462.505 5.325 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccc(C)cc2)cc1 1179015 HIBKRFUVOTVALH-UHFFFAOYSA-N 454.617 5.168 0 50 JKAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 1220823 BOWQKCAJZRMCAU-UHFFFAOYSA-N 485.392 5.981 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1C 1842126 VPXDTBZEALZHAK-UHFFFAOYSA-N 494.414 5.496 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccccc4Cc4ccccc4)c3n2)cc1 2770449 WKXNJOLUJCBGCW-UHFFFAOYSA-N 468.507 6.485 0 50 JKAA CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1 2836212 UAHTXXPJZQRKCL-NSHDSACASA-N 488.778 5.249 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc(C(F)(F)F)c1 2852492 WLWVDKMBHYSBOR-UHFFFAOYSA-N 498.910 5.556 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(C(C)(C)C)cc(Cl)c1O 2881208 XORWGJUGEZLYOO-UHFFFAOYSA-N 461.798 5.785 0 50 JKAA Nc1c(C(=O)c2ccc(Br)cc2)sc2nc(-c3ccccc3)c3c(c12)CCCC3 3001724 ILYQYMYCINPIEM-UHFFFAOYSA-N 463.400 6.418 0 50 JKAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3130843 ZBRCWGFTQYJPAB-OAHLLOKOSA-N 485.651 5.715 0 50 JKAA Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)[C@H](C1CCCC1)C2 6718473 KMKBEESNZAPKMP-SANMLTNESA-N 454.566 6.793 0 50 JKAA in-vitro O=C(Cc1cccc(Cl)c1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 11789258 FIYRUSGEYRVJLA-UHFFFAOYSA-N 491.950 5.631 0 50 JKAA O=C(Cc1ccc(F)cc1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 12279402 BECNGMJSTHULJR-RUZDIDTESA-N 453.579 5.259 0 50 JKAA Cc1cccc2c(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)cc(-c3cccnc3)nc12 13321679 HCNBHHWELQDFPB-UHFFFAOYSA-N 466.629 5.332 0 50 JKAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@@H]2CN(C/C=C/c3ccccc3)CC[C@H]21 14960437 YKKAKZNDFXLJBK-HVSIXLGXSA-N 468.645 5.058 0 50 JKAA FC(F)(F)c1cccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 19853518 UYTJBWVEUFBGCC-UHFFFAOYSA-N 455.549 5.809 0 50 JKAA Cc1oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)ccc2c(=O)c1-c1ccccc1 22780247 UQQNRWSCTFLSJE-JOCHJYFZSA-N 451.519 5.223 0 50 JKAA COc1ccc(OC)c(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(F)cc3)C2)c1 225847908 JCUBDAAEXNYLQL-SFHVURJKSA-N 473.298 5.190 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(Br)c2)cc1 248184756 GWLCJWABOSCGSB-URXFXBBRSA-N 465.347 5.709 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(Br)c2)cc1 248254110 REFMXFSGGBTOTE-DHLKQENFSA-N 463.375 6.262 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4cc(OC)c(OC)cc4OC)Oc4ccccc4[C@H]3C2)cc1 248375035 AHBMFRSBHFCHNO-AMGIVPHBSA-N 460.530 5.353 0 50 JKAA O=C1CN(C(=O)c2ccccc2Cl)[C@@H](c2ccc(Cl)cc2)c2cc(Br)ccc2N1 253429819 UVRLTZNJCOURMA-NRFANRHFSA-N 490.184 5.940 0 50 JKAA COc1ccccc1C(=O)Nc1cccc(Nc2nc(-c3ccccc3)c3ccc(C)cc3n2)c1 253430843 XSJDGGJUJORWPC-UHFFFAOYSA-N 460.537 6.610 0 50 JKAA CC[C@@]12C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1C(C)=C(CC[C@@H](C)CNC(C)=O)O2 253498143 XDYAORUBBXVCPQ-AUMCFWAGSA-N 483.737 6.542 0 50 JKAA C[C@@H]1[C@H](OC(=O)c2ccccc2)CC[C@]2(C)[C@@H]1CC[C@@H]1C[C@@H](OC(=O)c3ccccc3)CC[C@]12C 254439144 KLWFOZGDHXPYQR-SLFCJIQZSA-N 474.641 7.090 0 50 JKAA Cn1cnnc1Sc1ccc(CN2CC[C@@H](c3ccc4c(c3)OCO4)Sc3ccccc32)o1 299769386 XFHLXVZXOAKSPQ-NRFANRHFSA-N 478.599 5.532 0 50 JKAA COC(=O)Nc1sc(-c2ccc(OCc3ccccc3F)c(OC)c2)nc1-c1ccccc1 1857799369 YVIPJHGQKCUCOS-UHFFFAOYSA-N 464.518 6.382 0 50 JKAA O=c1oc(-c2nnc(-c3ccc(Br)cc3Cl)o2)cc2c(Br)cccc12 1875335257 YUIZDZXTRNPWCT-UHFFFAOYSA-N 482.515 5.688 0 50 JKAA CN(C(=O)C[C@@H]1CCC[C@@H]2CCCC[C@H]21)[C@H]1CCCN(c2ncnc3c2SCCC3)CC1 1875337844 HCYKNNCLDJNARV-MYGLTJDJSA-N 456.700 5.329 0 50 JKAA C[C@H]1CN(c2ccccc2S(=O)(=O)NCc2ccccc2Cl)CCc2ccc(F)cc21 1875343701 RMUWOCHNYGVNEX-KRWDZBQOSA-N 458.986 5.124 0 50 JKAA Cc1ccccc1[C@@H](C)c1nc(-c2ccc(N3CCCC3)cn2)nn1[C@@H](C)COc1ccccc1 1875348194 IVLIOMCPKHWGLV-XZOQPEGZSA-N 467.617 6.041 0 50 JKAA CC[C@@H]1C[C@H](Cc2nc(CCOC3CCCCC3)nn2-c2cccc(Br)c2)CCO1 1875348366 ONWKMBRAHHLTFE-WIYYLYMNSA-N 476.459 5.669 0 50 JKAA O=C(COc1ccc2ccccc2c1)Nc1ccccc1NC(=O)COc1ccc2ccccc2c1 670941 FWIHEGMNLZXWIN-UHFFFAOYSA-N 476.532 6.028 0 50 JKAA C[C@]12C(=O)N(c3ccc(OCc4ccccc4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1115074 WBWQDVJOAZMCEU-WKEPISQGSA-N 471.556 6.052 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1174410 HMEMUKASVIYSPY-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA CCOc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)cc1 1175180 QFBSXHIISLDYIG-UHFFFAOYSA-N 459.571 5.625 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCCC2 2053280 IXQOKWRURPGABD-UHFFFAOYSA-N 456.567 6.271 0 50 JKAA CC(C)(C)c1cc(Sc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc(C(C)(C)C)c1O 2191556 RNZLKFZEGSNIIP-UHFFFAOYSA-N 485.653 6.848 0 50 JKAA CN(C(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccc(OC(F)(F)F)cc1 2192354 XPSDXIHUMHGMPE-UHFFFAOYSA-N 488.469 6.239 0 50 JKAA COc1cccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)c1 2260936 MFRUCNIGAAOLFC-UHFFFAOYSA-N 483.014 5.573 0 50 JKAA CCCCOC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 2696646 XKBAMEZFUKDKDZ-UHFFFAOYSA-N 466.559 5.005 0 50 JKAA Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(=O)c3ccccc3)o2)cc1 2721679 BQNINOVRUZPLKQ-UHFFFAOYSA-N 463.580 5.766 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccc(Oc2ccccc2)cc1 2851688 KQTAJNKOOWBRDB-UHFFFAOYSA-N 465.358 5.190 0 50 JKAA CCn1c(S[C@@H](C)C(=O)Nc2nc3ccc(Cl)cc3s2)nnc1-c1ccc(Cl)cc1 2886905 PMGFNZHFGNUEKU-NSHDSACASA-N 478.430 6.001 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)cc1 2893078 UQTPMYVKJKETCO-UHFFFAOYSA-N 451.364 6.251 0 50 JKAA Nc1ccc(Sc2cccc(S(=O)(=O)c3cccc(Sc4ccc(N)cc4)c3)c2)cc1 2893312 VKKWZKORFUKNGF-UHFFFAOYSA-N 464.637 5.986 0 50 JKAA COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)nn(Cc4c(Cl)cccc4Cl)c3C)noc1-2 8592959 YVVUPNKHNZMVGF-UHFFFAOYSA-N 497.382 5.870 0 50 JKAA O=C(c1cncs1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 11788110 LVNATIXPXCYLCL-AREMUKBSSA-N 489.685 5.529 0 50 JKAA COc1cccc(C(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)c1OC 12152459 GDPFDVICRQUIGD-UHFFFAOYSA-N 484.597 5.026 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc3cccnc23)CC1 12154795 SBVCRMDGRIKVII-SANMLTNESA-N 487.644 6.031 0 50 JKAA CN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1Cl 13986675 UIZHOFJFIOCYLH-UHFFFAOYSA-N 491.746 5.407 0 50 JKAA in-vitro O=C(Cc1ccc2c(c1)OCO2)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 14992262 WMVBGAVBKOVDQJ-UHFFFAOYSA-N 461.533 5.647 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2ccccn2)c2n1-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 15004772 WOPONUITBFFELW-QHCPKHFHSA-N 494.041 5.575 0 50 JKAA COc1cccc2cc(C(=O)Nc3ccc(F)cc3)/c(=N/c3sc4c(c3C(N)=O)CCCC4)oc12 17130865 AKJJAOMWIONDPQ-JVCXMKTPSA-N 491.544 5.104 0 50 JKAA COc1cccc(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1 19800595 QXQKFWIFQGHACY-UHFFFAOYSA-N 457.599 6.215 0 50 JKAA O=C1C[C@H](C(=O)N2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3)CC2)C2(CCCCC2)O1 20293796 XGYJPYWALLXKMN-RUZDIDTESA-N 496.611 5.178 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCN(C(C)C)CC2)cc1 20777966 AVAVBZYGQZCRFX-QFIPXVFZSA-N 470.411 5.202 0 50 JKAA Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl 65731652 WWQTWEWAPUCDDZ-QGZVFWFLSA-N 490.943 6.907 0 50 JKAA in-vitro O=C1C[C@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 95483175 JSTCAVXSSKWORT-SFHVURJKSA-N 493.938 5.480 0 50 JKAA C[Si](C)(c1c(Cl)c(Cl)cc(Cl)c1Cl)c1c(Cl)c(Cl)cc(Cl)c1Cl 169816930 KPXCLQRBHPMALJ-UHFFFAOYSA-N 487.928 7.736 0 50 JKAA COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1 170612453 KZQYBQZDJZHHGO-QHCPKHFHSA-N 471.944 5.897 0 50 JKAA O=C(COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1)c1ccc(-c2ccccc2)cc1 239434017 YWVHPAZXWVVKIL-XSAAJHIVSA-N 475.544 5.173 0 50 JKAA Cc1ccc([C@@H](C)CCN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)o1 299759376 GWTSVMMSRSJFLE-IADCTJSHSA-N 485.672 6.105 0 50 JKAA CCO[C@@H](c1nc(-c2ccc(N(C)C)c(Cl)c2)nn1-c1ccc(OC)c(OC)c1)C1CC1 2325839826 GMFTVEIYHSFZPO-JOCHJYFZSA-N 456.974 5.159 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 865646 QCPAZNNKAISNSI-HUUCEWRRSA-N 499.718 6.212 0 50 JKAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 1170399 ZZZOLIMRFWDZPZ-MRXNPFEDSA-N 481.232 5.151 0 50 JKAA COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1Cl 1255634 MKOUIJIHEDMQIQ-UHFFFAOYSA-N 473.341 5.332 0 50 JKAA CCOC(=O)C1=C(CSc2cc(Cl)ccc2Cl)NC(=O)N[C@H]1c1ccc(Cl)cc1 1422128 SIGBAZGGPBSJPM-SFHVURJKSA-N 471.793 5.610 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1CC1CCCCC1)N(c1ccccc1)c1ccccc1 1830811 MLTGZYNINNZBDB-UHFFFAOYSA-N 483.637 6.434 0 50 JKAA O=C(Nc1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1NC(=O)Nc1ccc(Cl)cc1 2133021 KZQXVMPCVLKWMX-UHFFFAOYSA-N 491.378 7.948 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccccc1I 2282894 GGTZFNJIOVXUAL-UHFFFAOYSA-N 477.323 5.449 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 2330885 PRWJPJSJSZEFOR-UHFFFAOYSA-N 490.799 6.077 0 50 JKAA CCCc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccccc2)cc1 2507682 UMNHBNBYYLEDBI-UHFFFAOYSA-N 486.641 6.146 0 50 JKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)c1 2861576 FCTZMLNHSDOASU-UHFFFAOYSA-N 474.516 6.273 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccc(F)cc1 2983349 KWIRJSIYANSHQH-CQSZACIVSA-N 489.614 5.545 0 50 JKAA CCCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 3655675 PKNPZXZGNZRXFK-SANMLTNESA-N 492.616 5.094 0 50 JKAA CN1CCc2c1nc1ccccc1c2NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 6212048 LUQCNCGGPKPYSY-UHFFFAOYSA-N 459.634 6.099 0 50 JKAA biogenic COc1cc([C@@H]2C(=O)N(C3CCCCCC3)CC(=O)N2CCc2ccccc2)ccc1OC(C)C 8583276 PFMDCZTZRHQQOT-MUUNZHRXSA-N 478.633 5.160 0 50 JKAA Cc1ccc(COc2cc(OCc3ccc(C)cc3)c3c(-c4ccccc4)cc(=O)oc3c2)cc1 11691905 QKVBATIRUXFJHB-UHFFFAOYSA-N 462.545 7.235 0 50 JKAA O=C(CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCc1ccc2ncccc2c1 11785581 QTYCQNHCOPANKV-PMERELPUSA-N 463.581 5.190 0 50 JKAA CN(Cc1cscn1)C(=O)c1cc2cc(C3(O)CCN(Cc4ccc(Cl)cc4)CC3)ccc2o1 12219302 FSFLCYUAKXORFG-UHFFFAOYSA-N 496.032 5.299 0 50 JKAA Brc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccncc1)O2 12311680 DERCECTVEREADK-NOZRDPDXSA-N 456.343 6.240 0 50 JKAA Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)CCC(=O)OC1CCC(C)CC1 12372309 AVLRWIMOPQJQTN-UHFFFAOYSA-N 470.944 5.205 0 50 JKAA COc1ccccc1[C@@H]1Cc2c(C(=O)NC(C)C)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 12455706 JIPBOVATTCERSK-QFIPXVFZSA-N 469.006 5.336 0 50 JKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN([C@H](C)Cc1ccccc1F)C2 14991818 LHBVKJBKKMAOQA-GOSISDBHSA-N 451.538 5.344 0 50 JKAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2sccc2Cl)CC1 14992162 RZTJBBGWJVZBEO-HSZRJFAPSA-N 489.060 5.178 0 50 JKAA O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 20436140 NVCQPDBOOHHOTE-UHFFFAOYSA-N 474.624 5.465 0 50 JKAA CCCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1C1CC1 20562951 XKFSFOASLGHMOV-UHFFFAOYSA-N 463.632 5.881 0 50 JKAA CO[C@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@H]1O 22112666 BISWEUXISBNCCJ-WTGUMLROSA-N 482.187 5.134 0 50 JKAA in-vitro Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(=O)c3cccs3)[C@@H]2C1=O 245312563 VWVZIQITDHHUGW-WBADGQHESA-N 474.969 5.108 0 50 JKAA COC(=O)c1ccc([C@H](O)CSc2nnc(-c3ccccc3)n2[C@@H](C)c2ccccc2)cc1 1875336122 SMLKYMWIHIXKDU-FDDCHVKYSA-N 459.571 5.167 0 50 JKAA O=C(C[C@@H]1Cc2ccccc2NC1=O)N[C@@H](CCc1ccccc1)c1ccc(Cl)c(Cl)c1 1875346687 LSFAEWALETWLPL-RDPSFJRHSA-N 467.396 5.985 0 50 JKAA Cc1cc(Cl)ccc1-n1nc(Cc2c(Cl)cccc2Cl)nc1CCc1nccn1C 1875346926 DUTFMAXUXIJZQR-UHFFFAOYSA-N 460.796 5.645 0 50 JKAA CCc1c(C)sc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1C(N)=O 656037 NBTBIZYCYAXNRL-UHFFFAOYSA-N 455.992 5.900 0 50 JKAA O=C(Nc1ccc(F)c(Cl)c1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 674267 SMDATLBZJZHVFJ-HUUCEWRRSA-N 473.257 6.242 0 50 JKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cncc(Br)c4)c3)nc2c1 977558 VKEIMTVCQQOUEU-UHFFFAOYSA-N 467.348 5.088 0 50 JKAA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1cccc(Br)c1 997960 XIIZLZIPHBJIRC-UHFFFAOYSA-N 495.402 5.340 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(F)cc4)c3C(N)=O)c3ccccc3n2)o1 1012079 HWRJQYHANRNXOF-UHFFFAOYSA-N 485.540 6.330 0 50 JKAA CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cc2cc(Br)ccc2o1 1065998 IAFMLOPMNLOJCA-UHFFFAOYSA-N 472.364 5.457 0 50 JKAA Cc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc1 1128365 NLXLYWNOQGKJIZ-UHFFFAOYSA-N 456.615 5.709 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2)cc1 1176069 RWXNCABLSAKSRX-UHFFFAOYSA-N 471.582 6.109 0 50 JKAA Cc1c(NC(=S)NC(=O)c2cc3ccccc3o2)cccc1-c1nc2cc(Cl)ccc2o1 1177523 AWGDJUZSEYJUEY-UHFFFAOYSA-N 461.930 6.330 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1 1209489 CUWYAWQCUPXWGX-UHFFFAOYSA-N 471.742 5.406 0 50 JKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(I)cc1Cl 1217796 MVVDVGCQXZUHCJ-UHFFFAOYSA-N 456.494 5.269 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 1446586 IGAQQUZGVWNUTP-IBGZPJMESA-N 466.821 5.561 0 50 JKAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1 2215110 CWCZJYQDCHOLJE-UHFFFAOYSA-N 465.962 6.062 0 50 JKAA O=C(N[C@H](Cc1ccc(Br)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2243702 ABNLVFDGUSJGFG-LJQANCHMSA-N 472.360 5.045 0 50 JKAA in-vitro CCOc1ccc(-n2c(SCC(=O)c3ccc4ccccc4c3)nc3ccccc3c2=O)cc1 2390742 SMKTUJVWYJZSMV-UHFFFAOYSA-N 466.562 5.913 0 50 JKAA CC(C)(C)c1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1 2506519 FQJQNLKWTRGIEB-UHFFFAOYSA-N 478.596 7.716 0 50 JKAA in-vitro Clc1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)cc2)cc1 2804641 XJIKPRXAMUHSFS-UHFFFAOYSA-N 452.905 5.363 0 50 JKAA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccc(Br)cc1 2841104 VKENDQWBYPOBKO-UHFFFAOYSA-N 466.788 5.268 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc3ncccc23)CC1 12513581 KUEBJFLETGULPU-LJAQVGFWSA-N 485.603 5.871 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3ccccn3)nnc2SCc2cccc(Cl)c2)c1 14983969 PQOIWJSKHYHOSN-UHFFFAOYSA-N 466.010 5.249 0 50 JKAA COc1ccc(OC)c(NC(=O)COc2ccc(-c3cccs3)cc2CN2CCCC2)c1 15005617 KDBPAXRGGQNSAP-UHFFFAOYSA-N 452.576 5.046 0 50 JKAA CN(C)c1nc2cc(F)ccc2cc1CN(Cc1ccco1)C(=O)c1cccc(N2CCCC2=O)c1 19837841 ZIPHEGHHYDEIJE-UHFFFAOYSA-N 486.547 5.002 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@]3(C)c2ccncc2)cc1 25576572 LQIGTMNUEBHJEP-GGAORHGYSA-N 450.336 5.269 0 50 JKAA CSc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 216292707 QNLPEBIMOMVAJU-PVFTVIPPSA-N 492.038 5.360 0 50 JKAA CC1=C(C)[C@]2(C)[C@@H]3[C@H]4[C@H](C=C[C@H]5[C@@H]4[C@]4(C)C(C)=C(C)[C@]5(C)C45OCCO5)[C@H]3[C@]1(C)C21OCCO1 253590067 BATGPNRYMPOQHG-ABCNSMRKSA-N 464.646 5.506 0 50 JKAA CCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 254523589 HDCRAXGDAFODLS-HZHHWZQVSA-N 472.754 8.960 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3cccc(OCc4cccnc4)c3)C2=C1O 409414063 MUYNVVBLBIPQOY-MHZLTWQESA-N 492.579 6.046 0 50 JKAA O=C(CCn1ccc2cc(Br)ccc21)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775971833 ONMFDTHCHZULNN-LBZQVFOQSA-N 494.433 5.125 0 50 JKAA O=C(c1cc(-c2ccc(Br)cc2)on1)N(Cc1cccc2ccccc12)c1ccccn1 1857798971 IIQOTYGQRXMTDJ-UHFFFAOYSA-N 484.353 6.499 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)[C@H](C)Oc2ccccc2Cl)cc1Cl 1857799480 FZCZQRJOWASBSI-KRWDZBQOSA-N 496.394 5.938 0 50 JKAA Cc1cc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)ccc1F 1857800943 UHHDRXZCJLWIMV-UHFFFAOYSA-N 486.934 6.225 0 50 JKAA O=C(Nc1cc2c(cn1)CCCC2)N1C[C@H](C[C@@H]2COCCN2Cc2ccccc2)c2ccccc21 1875351690 FRSATGPBKMQBFB-IZZNHLLZSA-N 482.628 5.387 0 50 JKAA Cc1nn(C)c2cc(NC(=O)c3cc(N4CC(Oc5ccccc5Cl)C4)ncc3Cl)ccc12 1875361406 ZMPSTCNPYVYALN-UHFFFAOYSA-N 482.371 5.103 0 50 JKAA O=C(COc1ccc(Cl)cc1Cl)N1N=C(S)SC=C1c1ccc(Br)cc1 639505 GRZJOKIJSSDXMV-UHFFFAOYSA-N 490.231 5.910 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)OC(C)C)c1C 670600 QUNQTLBHATVMNL-UHFFFAOYSA-N 493.050 6.224 0 50 JKAA COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@H](c1ccccc1)C2 672963 IHZKEKBBFFOFNC-INIZCTEOSA-N 459.523 5.166 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccccc4SC)cc3n2)cc1 720956 IUYOGCYCHRHNOP-UHFFFAOYSA-N 458.465 5.398 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1F 1059248 KSGKECXXTRIZNU-UHFFFAOYSA-N 469.767 5.251 0 50 JKAA Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)NCc1ccccn1 1070672 NZFGPYTYIXFXFE-UHFFFAOYSA-N 481.581 5.222 0 50 JKAA Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OCc3ccccc3)cc2)s1 1129060 KPJNXDVDJQDYGH-QHCPKHFHSA-N 481.533 5.282 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1Cl 1171852 FCZRLAYGNQXKIJ-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1172526 GSFUCEMFRLZTQS-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA COc1cc(NC(=S)NC(=O)c2cc3ccccc3o2)ccc1NC(=O)c1cc2ccccc2o1 1177200 HVLPWSKBXOPNAK-UHFFFAOYSA-N 485.521 5.567 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1 1182495 VOOKZUQLXHQUSZ-UHFFFAOYSA-N 454.511 5.178 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1198408 SFNRTNCNWQUHIF-UHFFFAOYSA-N 487.290 6.044 0 50 JKAA O=C(c1ccccc1)[C@@H](c1ccccc1)C(c1ccccc1)[C@@H](C(=O)c1ccccc1)c1ccccc1 1722447 SCCYGMDHAOIIGV-LQJZCPKCSA-N 480.607 8.104 0 50 JKAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CC[C@@H](C)C2 1747148 DDMVLJVRPQXQPO-GFCCVEGCSA-N 458.967 5.919 0 50 JKAA Cc1cccc2c(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3)nc12 2079358 FVINGINUVPIUEW-UHFFFAOYSA-N 457.529 6.917 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3n2)c(C)c1 2082027 NRLUPCUKQHSFCJ-UHFFFAOYSA-N 454.879 7.443 0 50 JKAA CCOc1ccccc1-n1c(S)nnc1-c1ccc(COc2ccccc2Br)cc1 2793167 LCPPNSMPOKGNPQ-UHFFFAOYSA-N 482.403 5.963 0 50 JKAA CSc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2861801 CONPBKVQFXLPAD-JOCHJYFZSA-N 492.394 6.023 0 50 JKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cc(Br)ccc1Cl 2864036 JIUFULLDTSJSAT-UHFFFAOYSA-N 472.113 5.902 0 50 JKAA O=C(Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl)c1ccccc1Br 2865861 GVWKQNPOIPFZRX-UHFFFAOYSA-N 478.198 7.285 0 50 JKAA Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)N1CCN(c2ccc(F)cc2)CC1 2867606 IUUJIRNDDSGNJM-UHFFFAOYSA-N 459.952 5.965 0 50 JKAA COc1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1Br 2913095 BZJGMGIKXNHLIK-UHFFFAOYSA-N 453.361 7.117 0 50 JKAA CCc1ccc2oc(-c3cccc(NC(=O)c4ccccc4I)c3)nc2c1 2927957 HTJMZOGCMJFMOW-UHFFFAOYSA-N 468.294 5.914 0 50 JKAA Brc1sc2sc(Br)c(Br)c2c1Br 4552046 GMQRTDREIFFFOA-UHFFFAOYSA-N 455.816 6.013 0 50 JKAA O=C(c1ccccc1)[C@@H](CCCC[C@@H](CN1CCCCC1)C(=O)c1ccccc1)CN1CCCCC1 8838225 BOKKZTAFOPRWIE-KYJUHHDHSA-N 488.716 6.517 0 50 JKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1-c1cc(-c2ccccc2)c2cc(Cl)ccc2n1 13126303 PWIYFYQOUAVCDI-UHFFFAOYSA-N 493.393 8.384 0 50 JKAA COc1ccc(F)c(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c1 14881888 AMSOKWKSEZHNQK-GDLZYMKVSA-N 487.619 5.357 0 50 JKAA Cc1cccc(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@@H]3CCCN(C)C3)C2)n1 15004329 KQYDXVIVSUIEDV-JOCHJYFZSA-N 477.674 5.542 0 50 JKAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cccc(OC)c5)CC4)ccc3o2)cc1 15068273 JKZYPVXEWGPYBF-UHFFFAOYSA-N 486.568 5.186 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 16361434 HHGVFCUSVZWXCO-UHFFFAOYSA-N 492.063 5.847 0 50 JKAA Cc1cccc2c(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)cc(-c3ccccc3)nc12 20418369 SGRZBPBPXTYEKF-HNNXBMFYSA-N 455.583 5.748 0 50 JKAA O=C(Cc1ccc(Br)cc1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCC2 20522668 FIQUJEYABMPASV-UHFFFAOYSA-N 469.404 5.111 0 50 JKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(OC(F)F)cc3)cc(C(F)(F)F)c12 20615506 VPEDKIURRZJVOV-UHFFFAOYSA-N 463.362 5.714 0 50 JKAA CCOc1cc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)ccc1OC 20778863 UKJAHWDQKHJYSV-VWLOTQADSA-N 480.612 5.993 0 50 JKAA Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N2CCC(C)CC2)cc1 26966161 FWMFTXLSBCZQJI-LFVJCYFKSA-N 497.422 6.591 0 50 JKAA C[C@@H]1CCO[P@](=O)([C@H](Nc2cc(Cl)cc(Cl)c2)c2ccc(Br)cc2)O1 39834307 FHLHPLJVGYWYMP-KVKIJLJGSA-N 465.111 6.885 0 50 JKAA Fc1ccc(-c2ccc(OCCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2)c(F)c1 45068836 MHKGGIKTIKOLIE-UHFFFAOYSA-N 470.991 6.262 0 50 JKAA Cc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3cccs3)=NN2C(=O)CCC(=O)O)c1 170614128 VGDCNLHGVZLHPP-QHCPKHFHSA-N 484.581 5.452 0 50 JKAA CCCC[Sn](CCCC)(CCCC)c1cnc(Br)s1 200976184 LOKZFBRKEMXQQF-UHFFFAOYSA-N 453.078 5.962 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248379132 LUWKGAYHCNYDLQ-GJZUVCINSA-N 464.949 5.998 0 50 JKAA O=C1C[C@H](c2ccc3ncccc3c2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253401224 FLGLRJWTRKAETA-GOSISDBHSA-N 469.880 5.808 0 50 JKAA biogenic O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253623764 KHANYFLSGOSDQI-SFHVURJKSA-N 453.425 5.294 0 50 JKAA biogenic COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6F)coc5c43)c(=O)c2c1 263585849 NFJNFLWFAIKJCP-QGZVFWFLSA-N 484.435 5.155 0 50 JKAA biogenic O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3cccc(Cl)c3)n2)C1 1875389617 VHYXIBBDBGMLFO-QGZVFWFLSA-N 479.865 5.355 0 50 JKAA CC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 2084292147 JXAZKNVJWYDQJY-IROQRKOTSA-N 455.683 5.546 0 50 JKAA Cc1cc([C@@H](C)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)ccc1F 2325861368 OAIDDRLSHYSHSH-LJQANCHMSA-N 465.532 5.480 0 50 JKAA Cc1cccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3cc(Br)ccc3n2)c1 648095 LTIJGKXLHSPTJT-UHFFFAOYSA-N 486.413 5.935 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3Br)cc2)S(C)(=O)=O)cc1C 652951 GLGWIPSAHASDNO-UHFFFAOYSA-N 487.419 5.284 0 50 JKAA CCn1nc(C)c(NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c1C 655238 BQNBSSJHCPHEAY-UHFFFAOYSA-N 468.892 5.216 0 50 JKAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N1C 758116 OHLYRHPNLXHFCZ-KRWDZBQOSA-N 469.166 5.365 0 50 JKAA Cc1ccc(NC(=O)c2cc(NC(=O)C(C)(C)C)cc(C(=O)Nc3ccc(C)c(C)c3)c2)cc1C 1059715 OUFQFKBITQCRCY-UHFFFAOYSA-N 471.601 6.409 0 50 JKAA CCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(Br)cc2)cc1 1187532 UDJSCEQNYFIJNV-VWLOTQADSA-N 482.374 5.544 0 50 JKAA Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2Br)c1 1188357 FGHKQEHRTPCHET-UHFFFAOYSA-N 475.346 5.448 0 50 JKAA CCc1nc2sc3c(SCC(=O)NCc4ccccc4)ncnc3c2c2c1COC(C)(C)C2 1253554 MLZNRWQCBNKYAH-UHFFFAOYSA-N 478.643 5.062 0 50 JKAA CCOc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1 2262807 GANFBKLVRRXKDZ-UHFFFAOYSA-N 497.041 5.963 0 50 JKAA CC1(C)C[C@H](NC(=O)c2csc3c2CCCC3)C[C@](C)(CNC(=O)c2csc3c2CCCC3)C1 2772288 RYMUEKJQYWPRGR-JMQGSBJISA-N 498.758 6.312 0 50 JKAA CCOc1ccc(-n2c(S)nnc2-c2cccc(COc3ccccc3Br)c2)cc1 2793505 SSLVKCWTVXLKOX-UHFFFAOYSA-N 482.403 5.963 0 50 JKAA CCOc1ccc(CCn2c(-c3ccc(COc4ccc(CC)cc4)o3)n[nH]c2=S)cc1OCC 2793678 XZFRQFXBIUBGDB-UHFFFAOYSA-N 493.629 6.382 0 50 JKAA O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccc(Cl)cc1Cl 2828857 DKQUCVYCRJHVKL-UHFFFAOYSA-N 484.364 5.945 0 50 JKAA Cc1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2Cl)c1 2831563 WHQZYSOCVBMTNM-STZFKDTASA-N 469.766 5.821 0 50 JKAA O=C(NCc1cccnc1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 6154219 CQZVBJITNLKQJK-ONUIUJJFSA-N 483.955 5.615 0 50 JKAA COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2scnc2C)[C@H]3c2ccc(OC)cc2)cc1 8455608 HGLNKNXKPDBIBR-DNYRXFKRSA-N 473.598 5.906 0 50 JKAA aggregator Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)c3ccccc3C2=O)cc1 9525720 DRNJRQGVKKYERL-HNNXBMFYSA-N 481.335 5.227 0 50 JKAA CCOc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3Cl)sc2c1 9970941 HOJOQFYMOMYGLE-UHFFFAOYSA-N 457.802 5.842 0 50 JKAA O=C(CCCc1cccs1)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 11868587 GQASZJULUQWIRT-HKBQPEDESA-N 497.660 6.358 0 50 JKAA c1ccc(CCSc2nnc(C3CCN(Cc4cccs4)CC3)n2C[C@@H]2CCCO2)cc1 12333594 MCEAEAMCIUQVIW-QFIPXVFZSA-N 468.692 5.233 0 50 JKAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)c1ccc(-c3ccco3)cc1)C2 12456691 AISHOPRMLLVAAB-UHFFFAOYSA-N 497.620 5.257 0 50 JKAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)Cn1nc(C)cc1C)C2 15006225 CGGNRNQIUBWYFW-UHFFFAOYSA-N 461.587 5.202 0 50 JKAA CCn1cc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(C(=O)NC2CCCCC2)n1 20215252 AVFBTAFLEJQMLP-UHFFFAOYSA-N 481.600 5.741 0 50 JKAA O=S(=O)(c1ccc(NC(=S)Nc2cccc(Cl)c2)cc1)N1CCCc2ccccc21 20533687 KSIRKOCXDJXVDC-UHFFFAOYSA-N 458.008 5.290 0 50 JKAA COc1c(Cl)cc(Cl)cc1[C@@H](Nc1cccc(C)c1)P(=O)(OC(C)C)OC(C)C 22017836 VMUXGDBQBXEKAM-NRFANRHFSA-N 460.338 7.464 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3C(=O)c2ccc(Br)cc2)cc1OC 25579040 YAKKYWRBDHAIRM-NBGIEHNGSA-N 493.357 5.219 0 50 JKAA COc1ccc(Cl)cc1CN1CCN(c2cc(C)nc3c(-c4ccc(F)cc4)c(C)nn23)CC1 96766510 OFFDQCZRYIKGRX-UHFFFAOYSA-N 479.987 5.136 0 50 JKAA CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@H]1c1ccsc1 170619440 FVQPNEKLFFUHTM-QFIPXVFZSA-N 461.974 5.618 0 50 JKAA CCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)NCCc1c[nH]c2ccc(O)cc12 195125703 QJDNHGXNNRLIGA-AVHBIOJASA-N 462.678 7.678 0 50 JKAA C[C@H](OC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccc2ccccc12)C(Cl)=C(Cl)Cl 239377974 OHSIWZBQJCXCKA-XKQJLSEDSA-N 452.765 6.178 0 50 JKAA CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)C[C@H]1OC(C)=O 257357564 OXIWJSLKPDAMRJ-HRHJFCHBSA-N 488.753 7.581 0 50 JKAA CSc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CCC(C)C)cc1 263584980 CQQYLBJRWMRLKG-XMMPIXPASA-N 459.615 5.610 0 50 JKAA biogenic O=C(c1ccc(Cl)c(Cl)c1)c1ccccc1C(=O)N1Cc2ccccc2[C@H](n2cccn2)C1 1875346590 IJWMMTDQHMMCRS-XMMPIXPASA-N 476.363 5.666 0 50 JKAA O=C(Cc1nc(COC(=O)Cc2cc3c(ccc4ccccc43)o2)cs1)NCc1ccccc1 2325851794 JNQOUHYMJZNPJN-UHFFFAOYSA-N 470.550 5.187 0 50 JKAA C[C@H](N[C@H](c1ccccc1)C12CC3CC(CC(C3)C1)C2)c1cccc(N2CCCS2(=O)=O)c1 2325853190 HBGPYZYWUNPCFW-ZMCPOXSVSA-N 464.675 5.835 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)Nc1ccc(F)cc1 633532 YJLKYOSBPWVVCQ-UHFFFAOYSA-N 484.350 5.018 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865838 ZDOSRTHLIRPRBD-ZFWWWQNUSA-N 499.356 5.340 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl)c1ccc(F)cc1 1170748 PFUJBEQVMXBPNE-AWEZNQCLSA-N 499.620 5.001 0 50 JKAA Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCO4)nnc2-c2ccc(Cl)cc2)cc1 1297107 AWOCSRPXNOLVOH-UHFFFAOYSA-N 463.946 5.600 0 50 JKAA O=C(Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1)c1ccccc1Br 2836732 GVELTKJTHGRFBD-UHFFFAOYSA-N 475.220 6.152 0 50 JKAA COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C 3782486 HBNPJJILLOYFJU-VMPREFPWSA-N 495.639 5.271 0 50 JKAA biogenic,investigational Fc1ccc(C2=CSc3nc(-c4cccc(C(F)(F)F)c4)c(Br)n3N2)cc1 5298026 FNBVBRPMDCIJCF-UHFFFAOYSA-N 456.262 6.118 0 50 JKAA CC(C)C[C@@H](C)NC(=O)Nc1ccc(Cc2ccc(NC(=O)N[C@H](C)CC(C)C)cc2)cc1 5648805 QRGCYYGDWPDZGO-NHCUHLMSSA-N 452.643 6.390 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)NCc3ccncc3)c3cc(Br)ccc3n2)cc1 8450752 ICRSCFDFMZYROM-UHFFFAOYSA-N 474.402 6.332 0 50 JKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C[C@H]12 8455248 KRKZQUNPYMHJMV-LLNUTGTRSA-N 463.061 8.595 0 50 JKAA O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1ccc(COc2ccccc2Cl)cc1 8455570 DUYFCYCSSXFDAN-UHFFFAOYSA-N 461.993 6.293 0 50 JKAA COc1ccc(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 9027359 NAFYCEIURADSIM-UHFFFAOYSA-N 457.599 6.215 0 50 JKAA O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1cc(I)ccc1Cl 9246751 LJDDCFNBNZRZJJ-UHFFFAOYSA-N 484.668 5.090 0 50 JKAA Cc1ccc(C(=O)N2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3cccnc3)CC2)cc1C 12041038 JSZSJBJFOLIZFN-MHZLTWQESA-N 491.582 5.212 0 50 JKAA O=C(NCCc1ccccc1F)c1cc2cc(C3(O)CCN(Cc4ccccc4)CC3)ccc2o1 12217569 JUXUEZLVJQRZCM-UHFFFAOYSA-N 472.560 5.028 0 50 JKAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(NCc3ccc4c(c3)OCO4)CC2)c1 12242722 NQAHQIOSBLPFSB-UHFFFAOYSA-N 471.601 5.135 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCC4(CC3)C[C@@H]4C(=O)NCCCc3ccncc3)ccc21 12247836 GGYFFENKVZJFMT-HHHXNRCGSA-N 480.656 5.561 0 50 JKAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc(-c3ccccc3C)cc1)CC2 14542674 ZPMKJOCFNOPJMS-UHFFFAOYSA-N 496.655 5.309 0 50 JKAA O=C(CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)N[C@H](c1ccccc1)c1ccncc1 14987257 YJHXOYYHMUNUGE-ZWXJPIIXSA-N 489.619 5.626 0 50 JKAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2Sc2ccccc2)C1 16425314 IXBRRGWQVNJUGX-FQEVSTJZSA-N 496.654 5.194 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c3cc(Cl)ccc3n2)s1 20407517 LMYDTIAPEUUAPJ-UHFFFAOYSA-N 465.962 5.116 0 50 JKAA O[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCC(Cc2ccccc2)CC1 22107311 ICIBSNAOQXRBGZ-MKRRAVBBSA-N 459.674 5.849 0 50 JKAA Clc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2N=CNC2=N3)c1 25784046 GKDJMEHTQRPPDY-GOTSBHOMSA-N 481.770 6.451 0 50 JKAA CCOc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OCC)cc3)C2O)cc1 38306604 YTFOGNZBWLKDLG-BFNWXZRRSA-N 455.598 5.828 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 230049691 XIPBWSMXBRJSGS-YTFSRNRJSA-N 467.352 5.661 0 50 JKAA N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCCCCc1nnc2ccccn12 252549985 RYNYUUYPYNKDAD-UHFFFAOYSA-N 479.009 5.481 0 50 JKAA Cc1nnc(NC(=O)[C@H]2C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)s1 1775977292 SPQHCQVCNYAJRK-GOTSBHOMSA-N 487.629 5.866 0 50 JKAA CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 1875322930 ODIKVHDRWMOBOY-UHFFFAOYSA-N 485.477 5.725 0 50 JKAA CCOc1ccc(-c2nc(COC(=O)[C@]3(C)CCc4c(C)c(O)c(C)c(C)c4O3)co2)cc1 1875342763 GIMORWWXDCECPO-SANMLTNESA-N 451.519 5.198 0 50 JKAA Cc1cc(C(=O)N(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)c(C)n1[C@H](C)c1ccccc1 1875343782 UPKWJYKIUAWGDV-ZNZBMKLDSA-N 457.401 5.751 0 50 JKAA CN(C[C@H](O)COc1cc(Cl)cc(Cl)c1)C(=O)NC[C@@]1(Cc2ccccc2)C=CCCC1 1875346690 LUUHIRYJDOSLNL-DHLKQENFSA-N 477.432 5.344 0 50 JKAA CC(C)(C)OC(=O)NCc1ccc(NC(=O)Nc2ccc(-n3cnc4ccccc43)nc2)cc1 1875352626 NQWQFNSTJKUAPS-UHFFFAOYSA-N 458.522 5.089 0 50 JKAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)c(C)c1 673782 XELXHULTJMELQJ-UHFFFAOYSA-N 484.621 6.183 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(Cl)c(Cl)c3)n2)cc1 705662 LNLLOPHOJKFHHG-UHFFFAOYSA-N 456.420 5.891 0 50 JKAA COC(=O)c1sc2cc(NC(=S)Nc3ccc(OCc4ccccc4)cc3)ccc2c1Cl 1121419 CQAMLSHAPKFSSJ-UHFFFAOYSA-N 483.014 6.729 0 50 JKAA O=C(c1ccccc1Cl)N1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1 1189260 ZMQOPBMERNYTRC-UHFFFAOYSA-N 463.368 5.566 0 50 JKAA C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(Oc2ccccc2)cc1 2876544 FCHPCNOQGYIPQI-AWEZNQCLSA-N 465.358 5.091 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 2905474 YFWARHVQFDSSQW-NRFANRHFSA-N 492.859 5.618 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)c3)oc2c1 2985818 NZKHYKMQGWVGLY-UHFFFAOYSA-N 459.571 6.026 0 50 JKAA Cc1ccc(NC(=O)OCCOc2ccccc2)cc1NC(=O)OCCOc1ccccc1 4771165 JSQRFEMMOXLJOW-UHFFFAOYSA-N 450.491 5.250 0 50 JKAA COc1cc(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)cc(OC)c1OC 8448907 ZIINJLWNXBNQHO-UHFFFAOYSA-N 460.530 6.070 0 50 JKAA C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 8829484 HFGSQOYIOKBQOW-ZSDYHTTISA-N 472.710 6.060 0 50 JKAA biogenic,in-vivo CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1ccc(C)cc1)CC2 12041455 PZFWASRKJQHTQO-SXOMAYOGSA-N 460.643 5.019 0 50 JKAA C[C@@H](CNC(=O)c1cccc(F)c1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 12247220 ZKPTUKWFXWHAHZ-FQEVSTJZSA-N 457.549 5.203 0 50 JKAA COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)N[C@@H](C)c1nccs1 13975055 SHPFDGWALWEPGS-AWEZNQCLSA-N 480.546 5.392 0 50 JKAA in-vitro Cc1ccc2[nH]c(C(=O)N3CCC([C@H](Cc4ccccc4)N(C)Cc4cn(C)nc4C)CC3)cc2c1 14990871 GIFJEYHLANNEAF-LJAQVGFWSA-N 483.660 5.114 0 50 JKAA O=C(C[C@@H]1c2ccccc2Sc2ccc(Cl)cc21)Nc1ccccc1C(=O)N1CCCC1 16382191 SGZGQOKYRODRPT-HXUWFJFHSA-N 463.002 6.201 0 50 JKAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 17988877 BCOKOMRFPOGYNZ-CALCHBBNSA-N 463.748 5.155 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCN(Cc1ccccc1)C2 19758828 CZDVBQVUQKOSSJ-UHFFFAOYSA-N 451.617 5.292 0 50 JKAA C[C@@H](Oc1ccc(Br)cc1)c1nnc(SCc2c(F)cccc2Cl)n1C 20551477 AYFSCZXHUIBQFW-LLVKDONJSA-N 456.768 5.802 0 50 JKAA Cc1c(NC(=O)c2cccc(I)c2)cccc1-c1nc2cc(Cl)ccc2o1 22078973 YCSAJOUJBOLLFY-UHFFFAOYSA-N 488.712 6.314 0 50 JKAA COc1cc(OC)c([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1OC 25582401 CMZNZMQLGXEXQC-NLFFAJNJSA-N 485.367 6.262 0 50 JKAA CC(C)(c1cccc(OCc2ccccc2)c1)C(C)(C)c1cccc(OCc2ccccc2)c1 44124064 QQLKLPGSGZEOFT-UHFFFAOYSA-N 450.622 8.100 0 50 JKAA CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@H]1c1cnc2ccccc2n1 225518940 CUSXUXZPTRQHFL-SANMLTNESA-N 487.563 5.534 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 239275128 BFJOCYFSSYKAAR-BWKNWUBXSA-N 450.922 5.608 0 50 JKAA COc1cccc(C2=NN(C(=O)c3ccco3)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 328596929 BOIOULBCQZZIMO-FQEVSTJZSA-N 461.905 5.490 0 50 JKAA COc1cccc(COc2cccc(NCc3ccc(-c4ccccc4Br)cc3)c2C)c1 1875268849 MBTSOYRUQBNLPM-UHFFFAOYSA-N 488.425 7.624 0 50 JKAA CC(C)(C)c1nnc(N2CC[C@H]3[C@H](CCCN3C(=O)CC3CCC4(CCCC4)CC3)C2)s1 1875337878 IGQLULJUEMAMLR-RTWAWAEBSA-N 458.716 5.794 0 50 JKAA CCCc1[nH]nc2ccc(-c3nc(Cc4c(F)cccc4Cl)nn3C[C@@H]3CCCCO3)cc12 1875349141 NZLTWKDCHLFAIY-KRWDZBQOSA-N 467.976 5.726 0 50 JKAA CO[C@H](CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)[C@H]1CCCOC1 2325867149 MGNNTKDNQZNTIC-SIKLNZKXSA-N 478.639 5.648 0 50 JKAA C[C@H](C(=O)N[C@@](C)(Cn1cnc2ccccc21)C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 2325876219 NMAFUGQMHOLXRO-HAWMADMCSA-N 474.948 5.087 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CC[C@H](C(C)(C)C)C2 644025 SBXNVXOXNRYLOQ-LBPRGKRZSA-N 454.514 5.661 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12 708087 ZIEYPAXUEXANFL-ZQFKLAOWSA-N 495.884 5.499 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)cc1 712821 HFOXQQNTFUNZRG-UHFFFAOYSA-N 474.586 5.245 0 50 JKAA CCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)cc1 1064397 OIDJUBLCZFFUJP-UHFFFAOYSA-N 473.554 5.383 0 50 JKAA C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccnc4)nc4ccc(Cl)cc34)c2C(N)=O)C1 1073702 JYENDQYTOTUHNO-ZDUSSCGKSA-N 476.989 5.488 0 50 JKAA CSc1ccccc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12 1073898 QAQPJZQRNUEBHI-UHFFFAOYSA-N 450.361 6.034 0 50 JKAA CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)ccc1OCc1ccccc1F 1113114 PBNXQZOIZZWAAH-JCMHNJIXSA-N 462.546 5.408 0 50 JKAA CC(C)OC(=O)c1cc(NC(=S)Nc2ccc(F)c(Cl)c2)cc(C(=O)OC(C)C)c1 1119044 VHMDXBPTNVCYLL-UHFFFAOYSA-N 452.935 5.418 0 50 JKAA C[C@@H](OC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1)C(=O)c1ccccc1 1175921 UTXIYVDCUZLURB-CYBMUJFWSA-N 468.292 5.222 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc5ccccc5o4)ccc3o2)cc1Cl 1177018 YVKGBZFKRWSWND-UHFFFAOYSA-N 477.929 6.030 0 50 JKAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O)c1ccc(C2CCCCC2)cc1 1261983 KONOHUJAKPHXJM-UHFFFAOYSA-N 467.521 5.575 0 50 JKAA O=C(Oc1ccccc1-c1ccccc1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1864497 XFKWQFMMHJGXSI-UHFFFAOYSA-N 463.316 7.099 0 50 JKAA CCOC(=O)c1sc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c(C(=O)OCC)c1C 1886785 BZHZPIGCKMEWOZ-LLVKDONJSA-N 474.362 5.123 0 50 JKAA CC(C)(C)C(=O)N[C@@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2707008 QIIQRBQYTGNYFH-JTQLQIEISA-N 485.186 5.504 0 50 JKAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)/C=C/c1c(F)cccc1Cl 2762083 DBVPQFPMVNULLI-CCEZHUSRSA-N 475.951 6.785 0 50 JKAA NC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc2c1CCCCCC2 2772643 VOELLUHEKYQBMK-UHFFFAOYSA-N 499.592 5.702 0 50 JKAA CCOc1ccc(CCn2c(-c3ccc(COc4ccc(C)cc4C)o3)n[nH]c2=S)cc1OCC 2793622 QUDFDTCPXFDWPW-UHFFFAOYSA-N 493.629 6.437 0 50 JKAA CC(C)CCNC[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 2829707 NMSFERQVNZXNBW-INIZCTEOSA-N 468.233 5.316 0 50 JKAA CCCCCCN(CCCCCC)c1nc2ccccc2nc1NS(=O)(=O)c1ccc(N)cc1 3832461 MJBAORNPUHVUAY-UHFFFAOYSA-N 483.682 5.980 0 50 JKAA CC(C)(C)C(=O)Cn1c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c2c3c(sc21)CCCC3 8593576 HFCOJTIVSYSJCA-UHFFFAOYSA-N 465.402 5.015 0 50 JKAA COC(=O)c1sc2nc(CN(C)Cc3ccccc3)ccc2c1NC(=O)c1ccc(C)s1 14969149 IHSYMEFMJSFPSQ-UHFFFAOYSA-N 465.600 5.337 0 50 JKAA CCc1ccc2oc(-c3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3O)nc2c1 15723648 QGWUWHRLIUFSOP-UHFFFAOYSA-N 457.313 6.087 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H]1C[C@@H]1c1ccc(Cl)cc1 20214381 DQAOXBUHSNEZLA-CVEARBPZSA-N 481.836 6.260 0 50 JKAA COc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577379 MMACOWSOHGQJES-BDYUSTAISA-N 475.375 7.398 0 50 JKAA COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1 25582257 ASFNMKMZGBKNTR-ZJSXRUAMSA-N 455.341 6.253 0 50 JKAA CCOC(=O)/C=C/c1c(C(=O)OCC)c2cc(OCc3ccccc3)c(Br)cc2n1C 230556536 DIAVNOOCYLDDFL-VAWYXSNFSA-N 486.362 5.273 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@@]4(C)CC[C@]23C)C1(C)C 256602007 UDXDFWBZZQHDRO-YUZBMAQVSA-N 468.766 8.596 0 50 JKAA endogenous,in-man CC(C)(C)c1ccc(N(C(=O)c2ccccc2)[C@H](C(=O)NC2CCCCC2)c2cnccn2)cc1 1875362709 PPGMGEGQHWLCAG-SANMLTNESA-N 470.617 5.611 0 50 JKAA Cc1cc(S(=O)(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c(Cl)cc1Cl 2325854336 YLNNPSBCJQRMRZ-UHFFFAOYSA-N 458.798 5.618 0 50 JKAA CCn1c(S[C@@H](C(=O)Nc2ccccc2C(F)(F)F)C(C)C)nc2ccc(F)cc2c1=O 2325861955 DMQFNLWNRZOOJH-GOSISDBHSA-N 467.488 5.330 0 50 JKAA O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2 537755 QOYHHIBFXOOADH-UHFFFAOYSA-N 475.583 5.305 0 50 JKAA biogenic,world Cc1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)n(-c2ccccc2)n1 1058787 LLIMAAYZJLKFTB-UHFFFAOYSA-N 496.880 5.815 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc2ccccc2c1)c1cc(Cl)c(Cl)cc1Cl 1076241 QEQYRQREZCJFEO-UHFFFAOYSA-N 457.766 5.205 0 50 JKAA CCc1cccc(C)c1N(C(=O)Cn1c(COc2ccccc2)nc2ccccc21)[C@H](C)COC 1156118 IHLLMUFBMAVFOX-JOCHJYFZSA-N 471.601 5.554 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2cccnc2)cc1 1240432 BMNITXLTWIZRFI-UHFFFAOYSA-N 459.575 5.076 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3sc4c(c3c2=O)CCCC4)cc1 1295236 KEOZMYVRBVFXPE-UHFFFAOYSA-N 491.638 5.374 0 50 JKAA O=C(C[C@H]1C(=O)N(c2cccc(Cl)c2)C(=O)N1CCc1cccs1)Nc1ccc(Cl)cc1 1442587 YRTCXEPKILMTKS-FQEVSTJZSA-N 488.396 5.464 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OC(=O)c3ccccc3)cc12 1799019 SJEYECCXDZTUPX-UHFFFAOYSA-N 465.299 6.258 0 50 JKAA biogenic c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3 1893945 ITZOKHKOFJOBFS-UHFFFAOYSA-N 492.711 8.015 0 50 JKAA in-vivo CCOc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3)s2)cc1 2225693 GAMUMZRSZGWVCT-UHFFFAOYSA-N 462.600 6.540 0 50 JKAA Cc1ccccc1-n1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)c1ccccc1 2507651 AXNLIUCHPMCXMB-UHFFFAOYSA-N 484.408 6.437 0 50 JKAA O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1ccccc1I 2844182 PISPREPSUJZCIE-UHFFFAOYSA-N 482.346 6.334 0 50 JKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1 2867738 UKZSKTJELOTVNM-UHFFFAOYSA-N 460.331 5.875 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)C1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1 2884214 WWARCUOOPSGMFP-UHFFFAOYSA-N 460.188 6.684 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 6854772 WVOLVHKWMXTQRG-HSZRJFAPSA-N 484.621 5.882 0 50 JKAA CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1 8826730 ZEZDQIYIZDLRBN-UHFFFAOYSA-N 486.612 5.191 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)CCCCc1ccccc1 11979897 UUTHMQOWGCIJES-UHFFFAOYSA-N 468.557 5.327 0 50 JKAA Cc1[nH]c2ccc(C(=O)N(Cc3ccc(OC[C@H]4CCOC4)cc3)Cc3cccnc3)cc2c1C 12151641 GFQRIJOCKYSRFA-DEOSSOPVSA-N 469.585 5.438 0 50 JKAA O=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(Cc4cc5ccccc5s4)CC3)ccc2o1 12242653 BERBSHXPXPNZOF-UHFFFAOYSA-N 497.620 5.456 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)c(Cl)c1 13749330 IGAREVVAXQKMGO-XLIONFOSSA-N 480.214 7.060 0 50 JKAA CCOC(=O)c1sc(NC(=O)/C=C\c2ccc(OC(F)F)cc2)c(C(=O)OC(C)C)c1C 13959865 FYMNSIBUJGYMNQ-FLIBITNWSA-N 467.490 5.052 0 50 JKAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c(F)c1 14883009 FNUQCPFJSZHAPZ-GDLZYMKVSA-N 487.619 5.357 0 50 JKAA O=C(Cc1ccsc1)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 14984496 ZWGRATAUYGTVFV-HXUWFJFHSA-N 463.525 5.374 0 50 JKAA CCc1cccc(CC)c1NC(=O)CSc1nnc(COc2ccc(C3CCCCC3)cc2)n1C 16381553 ZEURZCFZPXVDRR-UHFFFAOYSA-N 492.689 6.297 0 50 JKAA O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 16400022 BCRGFSKUSBYMDF-RUZDIDTESA-N 492.410 5.122 0 50 JKAA CCCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)cc1OC 18254765 JFORIFKKTRKRMS-AREMUKBSSA-N 487.625 5.361 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(=O)Nc4cc(Cl)ccc4C)c(N)c23)cc1C 20608529 VNNNKLDRZYEKSJ-UHFFFAOYSA-N 489.950 7.395 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@]2(O)C1)C1=CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3 25553047 CEDKWZJCQJEHLF-PDLBUVBGSA-N 454.695 7.161 0 50 JKAA CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O 40939374 FJMQJSUOOGOWBD-UHFFFAOYSA-N 452.288 5.336 0 50 JKAA investigational CCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1 226863597 TUOGVVHZFULDKU-FBEWHJACSA-N 471.395 5.344 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1c1ccccc1 238901301 LFKSTPLPVXVNTB-PWRODBHTSA-N 473.743 5.698 0 50 JKAA CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(c3sc4c(c3C(=O)NC3CCCCC3)CCCCC4)C(=O)[C@@H]21 239174096 PGOZGOSYRGWFHL-NNLJWKLDSA-N 480.674 5.561 0 50 JKAA C[C@@H](c1nnc(SCC(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)n1-c1ccc(F)cc1)N1CCCCC1 241693966 QJGHVDPFCCPILJ-XDFSXZEMSA-N 499.700 5.376 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@]34C=C[C@@]13C=Cc1ccc3ccccc3c14)C2 248334052 KUNXNOHNGRYAIH-UPTVQSJPSA-N 489.619 5.539 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@@]32C)C1 257349291 NBQNTITVZWMVQL-VKAPFSSFSA-N 468.722 7.551 0 50 JKAA CCC[C@@]1(CCNC(=O)Cc2c(-c3ccc(OC)cc3)oc3c(=O)cc(C)oc23)CCOC(C)(C)C1 822799546 ADPMAVFXRFNYLX-GDLZYMKVSA-N 495.616 5.794 0 50 JKAA biogenic Fc1ccc(-c2nn(-c3ccccc3)cc2CN[C@@H]2CC[C@@H](c3ccc(C(F)(F)F)cc3)C2)cc1 1875352208 XHWDYUJVSDZRIY-PXDATVDWSA-N 479.521 7.123 0 50 JKAA CC[C@H](C)c1ccc(NC(=O)Cc2noc(-c3ccc4c(Br)cncc4c3)n2)cc1 1875352869 SGRHNJVIUZVPLM-AWEZNQCLSA-N 465.351 5.742 0 50 JKAA O=C(Nc1sc([C@H]2C[C@H]2c2ccccc2)nc1-c1ccc(F)cc1)c1cccc2ccccc12 2050025064 QWOIQVUEDPFWHL-DQEYMECFSA-N 464.565 7.626 0 50 JKAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)N1CCCCCC1 647417 OVSXGELYDBKUFW-DOTOQJQBSA-N 471.321 5.322 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)cc1OC 866080 IUKANMHXROVLEZ-JXFKEZNVSA-N 492.523 5.535 0 50 JKAA O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1Sc1ncccn1)c1ccc(Cl)cc1 921804 YUSYZMOUGDECMP-NHCUHLMSSA-N 453.976 5.150 0 50 JKAA aggregator Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2ccco2)cc1 1057976 ZDPSPMWUQDSQOH-UHFFFAOYSA-N 469.364 5.329 0 50 JKAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccccc1 1141751 MTZPKOMGAOQBFN-UHFFFAOYSA-N 491.012 6.149 0 50 JKAA COc1cc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc(OC)c1OC 1157797 VQMKXXJCHHCOOG-UHFFFAOYSA-N 473.312 6.080 0 50 JKAA O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccc(Br)cc1 1172846 JGDMOVGNHJNPGO-UHFFFAOYSA-N 478.755 5.075 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC[C@H]4C)c(Cl)c3n2)cc1 1212420 XEJTWVYDRVOMDI-GFCCVEGCSA-N 452.864 5.092 0 50 JKAA COc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)ccc1NC(=O)c1cc2ccccc2o1 1220776 NXFRGTFGSZUPNF-UHFFFAOYSA-N 478.932 5.981 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3sc4c(c3c2=O)CCCC4)cc1 1835199 JNAKVCYSNFITRU-UHFFFAOYSA-N 475.639 5.674 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 2079524 XYGOZNSJQZRVNL-HNNXBMFYSA-N 456.325 5.982 0 50 JKAA CCn1cc(Br)c(C(=O)OC[C@@]23CO[C@@H]4c5ccccc5O[C@](C)(C[C@H]2C)[C@H]4[C@H]3C)n1 2139679 VBAFVMCTAYYKPV-LVVAQIPCSA-N 489.410 5.023 0 50 JKAA Clc1cccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1 2261154 KBBPLZXJVFFLSA-UHFFFAOYSA-N 457.784 6.038 0 50 JKAA C[C@@H](Sc1nc2c(n1C(=O)c1ccc(OC(F)F)cc1)CCCC2)C(=O)c1ccc(Cl)cc1 2597999 HNCMCVBLOUKKDV-CQSZACIVSA-N 490.959 6.069 0 50 JKAA Cc1nn(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C)c1Sc1ccccc1 2690583 ZETWYCAKXKLAAE-UHFFFAOYSA-N 470.704 7.258 0 50 JKAA CCc1ccc(OCc2ccc(C(=O)Nc3nc(-c4ccc(C)c(C)c4)c(C)s3)cc2)cc1 2760762 RFHYVWDCUIDHST-UHFFFAOYSA-N 456.611 7.129 0 50 JKAA CCOC(=O)c1c(-c2cccs2)csc1NC(=S)NC(=O)CSc1ccccc1 2841334 IPMXPWPTKVDMGT-UHFFFAOYSA-N 462.643 5.259 0 50 JKAA COc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(SC)cc2)cc1 2859237 NUVUQTSPUFGOQH-XMMPIXPASA-N 457.551 5.577 0 50 JKAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)C(c4ccccc4)c4ccccc4)c3)nn12 2879844 SEEQEVXWECWRJM-UHFFFAOYSA-N 453.571 5.494 0 50 JKAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1 2906875 WECJVQFYPQDTOL-BKUYFWCQSA-N 468.734 6.026 0 50 JKAA C[C@@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)c1ccccc1 2918358 CJZWITBGLNOZPU-QGZVFWFLSA-N 477.413 5.062 0 50 JKAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 6144581 MLINUOBWIFLLGA-UHFFFAOYSA-N 461.487 5.883 0 50 JKAA Cc1ccc(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1 8396649 WBKYUVIYUCXRAE-IBGZPJMESA-N 493.673 6.090 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@H](c3ccccc3)C2)cc1 8920476 UMQSERWXIYFKAW-NDEPHWFRSA-N 490.994 7.315 0 50 JKAA O=C(Cc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Br)cc1 9439077 JUUMPSJJNHSPGA-QFIPXVFZSA-N 498.218 6.132 0 50 JKAA O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1 12718448 UIQYFMAVMPMMSM-UHFFFAOYSA-N 450.586 5.568 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@@H](C)CC(C)C)cnc2n1C[C@@H]1CCCO1 14744537 LRFMIMYJDNUXRR-RXVVDRJESA-N 478.593 5.101 0 50 JKAA Cc1ccsc1CN(C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 14981150 GLTJYMUZPXKPQJ-UHFFFAOYSA-N 456.040 5.610 0 50 JKAA CCc1c(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)cc(C)n1CCN1CCCCC1 14996248 MVZKTHPGDISULQ-MUUNZHRXSA-N 492.063 5.378 0 50 JKAA Cn1c2ccccc2c2cc(/C=C(/NC(=O)c3ccccc3)C(=O)Nc3cccc(O)c3)ccc21 16309606 OGQZEQBPCDWHCD-KOEQRZSOSA-N 461.521 5.447 0 50 JKAA COc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2C)cc1 20417709 DTWBJLWMRIGLRU-UHFFFAOYSA-N 465.597 5.798 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc21 20603898 GHINBCMLOXVLBB-UHFFFAOYSA-N 461.440 5.667 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)/C(=C/c2ccc(/N=C/c3ccc(N4CCC(c5ccccc5)=N4)cc3)cc2)C1=O 32603782 KTGPUYWMMKMQBX-AEBANBPGSA-N 489.663 7.706 0 50 JKAA c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6[nH]c7ccccc7c6c5)ccc43)cc2)cc1 113431172 PWZMFRJQQYRBTQ-UHFFFAOYSA-N 484.602 9.752 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(Br)cc4[C@H]3C2)cc1OC 239402516 QTGLSCGENWGMJH-YKSBVNFPSA-N 499.792 6.362 0 50 JKAA Cc1cccc(/N=c2\scc(-c3ccccc3)n2C(=N)Nc2nc(C)c3ccccc3n2)c1 253495713 OPMUEGGPVNZXHI-WCTVFOPTSA-N 450.571 5.904 0 50 JKAA CCC(=O)N1N=C2[C@@H](C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]23C)[C@H]1c1cccc(F)c1 253531133 FTODTWDQQDCOFV-PUAHSUPPSA-N 450.642 7.134 0 50 JKAA CC(=O)O[C@H]1C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]4[C@H](C)CCCC(C)C)[C@]2(C)CCC12OCCO2 257347375 GFUNUEKYZAURLO-ZYUJCVJWSA-N 486.737 7.313 0 50 JKAA CC(=O)O[C@@H]1C=C2[C@@H](OC(C)=O)C[C@H]3[C@@H](CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)CC1 257348949 KFYYRJPCJHIFRL-WIYNUSONSA-N 486.737 7.501 0 50 JKAA COc1cc(-c2noc(-c3cnn4c(C)c(Cc5ccccc5C)c(C)nc34)n2)ccc1OC(C)C 263615363 BZWNTVGSJPXOFR-UHFFFAOYSA-N 483.572 5.758 0 50 JKAA CCCC[C@H]1CC[C@H](C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccc(F)cc2)CC1 1775953547 NUYWYKLBPRCKLV-KMEZTADASA-N 456.989 6.346 0 50 JKAA COC(=O)C1=C(C)N2C(=N[C@@H]1c1ccc(C(C)C)cc1)NC(=S)N[C@@H]2c1ccc(C(C)C)cc1 1848443182 YGFVQHCLNFWIOR-RPWUZVMVSA-N 476.646 5.270 0 50 JKAA O=C(O)[C@H]1Cc2ccc(Br)cc2CN1C(=O)c1ccc(Oc2cccc(Cl)c2)cc1 1875343568 NKWNCJKYJNYCIL-OAQYLSRUSA-N 486.749 5.547 0 50 JKAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c1 674117 PKQNMILKPFMJST-UHFFFAOYSA-N 456.567 6.024 0 50 JKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2ccc(OC(F)(F)F)cc2)o1 1004362 JUSRMHCLVCCOMC-UHFFFAOYSA-N 465.387 6.301 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc2c1CC[C@@H](C)C2 1097827 LTFABNIQDXTEHS-QGZVFWFLSA-N 478.614 5.714 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2cccc(C)c2)cc1 1130497 IELKDRVPVSNTID-UHFFFAOYSA-N 476.520 5.152 0 50 JKAA Cc1ccc(S(=O)(=O)N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)c2ccc(F)cc2)cc1 1765729 RVYVZICLYUOAJI-QHCPKHFHSA-N 488.584 5.498 0 50 JKAA COc1cc2c3c(c1)-c1c(sn(-c4ccc(Br)cc4)c1=S)C(C)(C)N3C(=O)C2=O 2214801 MGOXYLOKVOFUNW-UHFFFAOYSA-N 487.400 5.484 0 50 JKAA CCSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C(C)(C)C)CC4 2280176 AWRRAGGNTJYVNV-MRXNPFEDSA-N 452.649 5.417 0 50 JKAA Fc1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)c(Cl)c1 2802164 IQEMAJAAZSGHLJ-UHFFFAOYSA-N 460.856 5.095 0 50 JKAA CC[C@@H](NC(=O)c1cc(Cl)c(C)c(Cl)c1O)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC 8843262 AXOAKZFQANXHKD-QFIPXVFZSA-N 494.503 7.928 0 50 JKAA CCOP(=O)(Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1)OCC 9427199 JADMXXHTURUMQF-UHFFFAOYSA-N 450.522 5.793 0 50 JKAA O=C1CS[C@]2(C(=O)N(CN3CC[C@@H](c4ccccc4)C3)c3ccccc32)N1c1ccc(Cl)cc1 12376169 KMYPEBMEKUQHKI-NFQMXDRXSA-N 490.028 5.066 0 50 JKAA Cc1ccc(Cn2c(C)cc(=O)c(C(=O)N[C@@H](c3ccccc3)c3ccc(Cl)cc3)c2C2CC2)o1 15069668 VQOCUUFCFVKECM-MHZLTWQESA-N 486.999 6.157 0 50 JKAA O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1 16225177 WCLPVBKEWBGLHM-UHFFFAOYSA-N 475.592 5.427 0 50 JKAA CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 20168165 CUYHJPPIIDJYEG-ROUUACIJSA-N 455.576 5.495 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(Cc5ccccc5Cl)CC4)cc3)sc2c1 20407804 UCLKIIIIWNCWBA-UHFFFAOYSA-N 491.060 5.681 0 50 JKAA O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20509316 VCPMZDWBEWTGNW-UHFFFAOYSA-N 460.621 6.142 0 50 JKAA investigational O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 55526924 KWKYSZUABVCBBV-UHFFFAOYSA-N 486.468 6.046 0 50 JKAA CCn1c2ccc(Cl)cc2c2cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)ccc21 169818795 JHLQBMVMKCEZGX-UHFFFAOYSA-N 488.106 5.845 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(=O)O[C@H]2C[C@@]3(C(C)C)CC[C@@]2(C)O3)cc1 221672611 NTUFLFFNOUJRER-ICDZXHCJSA-N 492.037 5.712 0 50 JKAA CCOc1cccc2c1O[C@@H](c1ccc(OC)cc1)N1N=C(c3ccc(Br)cc3)C[C@@H]21 226822036 BXKPIIPQLXVSKD-DHLKQENFSA-N 479.374 6.099 0 50 JKAA COc1ccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1 245241439 DPGGBJAWSFEQMS-MHSMTYMQSA-N 494.638 5.115 0 50 JKAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4C)[C@H]3C2=O)cc1 245312886 YLBGUIGLMBCHGJ-TWJOJJKGSA-N 456.542 5.143 0 50 JKAA CC(=O)O[C@H]1C2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@]2(C)CC[C@H]1OC(C)=O 257349445 OFAGQSDJVOSJMA-JKXIGQNISA-N 486.737 7.501 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3C[C@@H]3C(c4ccccc4)=NO[C@@]32C(C)=O)C1 257358772 WHYUBUGJFOSDJH-PFLNYVHTSA-N 475.629 5.869 0 50 JKAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2cccc(OC)c2)cc1 1775964808 DTZRNIJZHBCGSB-SVBPBHIXSA-N 467.569 5.367 0 50 JKAA COc1ccc(-c2noc([C@@H](NC(=O)c3cc(-c4ccc5ccccc5c4)on3)C(C)(C)C)n2)cc1 1775975350 AHAOMANSZOGBQA-XMMPIXPASA-N 482.540 6.071 0 50 JKAA CC(C)CC(CC(C)C)C(=O)N1CCCC[C@H]1CCN=c1cc(C(C)(C)C)nc(Cl)[nH]1 1875337847 HIEVMALFAAXPRG-FQEVSTJZSA-N 451.099 5.741 0 50 JKAA C[C@@H](c1ccc(Br)cc1)n1nnnc1N1CCC[C@@H](CCCc2ccccc2)C1 2325841621 BOJFFURJWIZRBG-AZUAARDMSA-N 454.416 5.284 0 50 JKAA CCC(=O)N(CC[C@@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)Cc1ccc(OC)c(OC)c1 856790 NHDLAVULCNPRAY-ZEQRLZLVSA-N 453.623 5.822 0 50 JKAA biogenic CCC(=O)N(CC[C@H](c1ccccc1OC)[C@@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 856797 MAWILFLLCURRME-VWNXMTODSA-N 453.623 5.822 0 50 JKAA biogenic COc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1ccccc1Cl 1108794 DMQFXHPOLRBXFR-UHFFFAOYSA-N 467.978 5.345 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O 1121935 YGEBKTMDKZNVBN-UHFFFAOYSA-N 492.626 5.199 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccc(C)c(C)c2)cc1 1145672 YOZGOTSCHIQMPQ-UHFFFAOYSA-N 450.604 5.371 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 1164870 DXJOMKFPBAAFMC-UHFFFAOYSA-N 482.911 5.577 0 50 JKAA O=c1c2cc(-c3ccccc3)sc2nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccccc1 1895935 FNSDEFXREBLTFJ-UHFFFAOYSA-N 495.456 7.713 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(CC)cc3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2081590 ULQXWWLDWSSFFU-GOSISDBHSA-N 498.648 7.080 0 50 JKAA O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1ccc(-c2nc3ccccc3s2)cc1 2832628 QQZMGNKJXZIAFL-UHFFFAOYSA-N 499.646 6.465 0 50 JKAA CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)c3cc(Cl)sc3Cl)nc2s1 2848395 PYFGBNBAKWKFLJ-UHFFFAOYSA-N 481.451 6.353 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1 2984063 MWPHVUCCXDLBCG-UHFFFAOYSA-N 486.380 6.327 0 50 JKAA CSc1c(CC(=O)Nc2ccc(OC(F)(F)Cl)cc2)n(Cc2ccccc2)c2ccccc12 8846775 MTAFNPIDPJBLLP-UHFFFAOYSA-N 486.971 6.761 0 50 JKAA COc1cccc(CNCc2cc3cc4c(cc3nc2OCc2cccnc2)CCC4)c1OC 12157205 IYJWZIDVNFJWGX-UHFFFAOYSA-N 455.558 5.005 0 50 JKAA COc1cc([C@@H]2CCN(Cc3c[nH]nc3-c3ccccc3)c3ccccc3S2)cc(OC)c1OC 12242479 KPXVDACFGDBJHD-VWLOTQADSA-N 487.625 6.346 0 50 JKAA CSc1ccccc1C(=O)NCc1nc(-c2ccccc2NC(=O)Cc2ccccc2)oc1C 12278978 QYAPYRAQQHHBCI-UHFFFAOYSA-N 471.582 5.483 0 50 JKAA O=C(OCc1ccc(Cl)cc1Cl)c1ccc(-c2nnn(Cc3ccccc3F)n2)cc1 12375618 ZRJIJDWYJABJRC-UHFFFAOYSA-N 457.292 5.191 0 50 JKAA O=C(Nc1c(Cl)cccc1Cl)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 12846140 NJFSIIOQSDWKNS-UHFFFAOYSA-N 459.336 6.622 0 50 JKAA Cc1nn(C(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)c(C)c1C12CC3CC(CC(C3)C1)C2 13958552 GIDZUBVXQVDATD-UHFFFAOYSA-N 465.548 5.514 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@]1(C)C(=O)O 14089753 YJBVHJIKNLBFDX-WEJYUMJGSA-N 498.748 7.660 0 50 JKAA COc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccccc2)cc1 15767662 VMVYRYUBYZVUPW-NTEUORMPSA-N 480.305 5.169 0 50 JKAA COc1ccc(CCNC(=O)c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)cc1OC 16850108 DRYOEYZVEGFOHN-UHFFFAOYSA-N 472.585 5.127 0 50 JKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(Cc2c(F)cccc2Cl)CC1 20028630 VPHGRBSUQPDQLY-UHFFFAOYSA-N 499.924 5.084 0 50 JKAA O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCN(Cc2ccccc2Cl)CC1 20028694 GPSHUNUVJLJRGL-UHFFFAOYSA-N 450.753 5.260 0 50 JKAA Cc1scc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2C)c1-c1ccccc1 20294143 YFWBFGJJZQITJC-UHFFFAOYSA-N 456.543 5.528 0 50 JKAA CC(C)c1cc(-c2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2C)cs1 20550152 ZOANJXRMYYIGMJ-UHFFFAOYSA-N 462.670 5.297 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(Cc2cnc(-c3ccccc3)s2)C1 20997769 IJLPZHIOIJFFDC-NRFANRHFSA-N 473.671 5.975 0 50 JKAA CCCN1CCC2(CC1)Oc1c(Cl)cc(Cl)cc1[C@@H]1CC(c3ccc(OC)cc3)=NN12 25578388 LTFOHLYEYYOTAE-QFIPXVFZSA-N 460.405 5.748 0 50 JKAA COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1Br 25782909 JXTQESQBRCGZFQ-NZQKXSOJSA-N 469.766 6.353 0 50 JKAA CN(Cc1ccccc1Cl)N1C(=O)[C@](CCN2CCCCC2)(c2ccccc2)c2ccccc21 71767378 ANZIRVVNDMHSTQ-GDLZYMKVSA-N 474.048 5.896 0 50 JKAA CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1 95611365 WIOWHADKSXUKEZ-UHFFFAOYSA-N 476.729 10.496 0 50 JKAA in-vitro COc1ccc(CN(Cc2ccccn2)C(=O)C(c2ccccc2)c2ccccc2)cc1OC 101854445 LAJNTDKGBKJRJY-UHFFFAOYSA-N 452.554 5.460 0 50 JKAA Cc1ccc(S(=O)(=O)N2N=C(c3cccc(Br)c3)C[C@@H]2c2cccc(F)c2)cc1 170620208 NGJBULMDMSECSL-JOCHJYFZSA-N 473.367 5.437 0 50 JKAA CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 226841656 FYVWOXLHBWEHRJ-XZSHTLEFSA-N 494.566 5.414 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)cc2)cc1 239125153 KABJEZDXXNEIOY-GDFYOEGCSA-N 495.575 5.497 0 50 JKAA Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(Cl)cc2)[C@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1 245241442 DPTHAGGFFIWJGR-FIVLCTCKSA-N 497.085 6.163 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3ccc(F)cc3)cc2)cc1 245241458 FAEXPSOJVKFAKI-JDXGNMNLSA-N 464.540 6.955 0 50 JKAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)c2ccccc12 409414094 NXOZMKFLJSCXQQ-SANMLTNESA-N 465.553 6.234 0 50 JKAA COc1ccc(-c2oc3ccc4c(=O)c(Oc5ccccc5)c(C)oc4c3c2CC(=O)O)cc1 1848442679 FJZYJGHVRRGRQP-UHFFFAOYSA-N 456.450 5.943 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 1857524661 CNHACNVJEKRLHF-NHNVOKKJSA-N 455.683 5.761 0 50 JKAA C[C@@H](C(=O)N[C@@H](C(=O)O)c1ccccc1C(F)(F)F)c1ccc(-c2ccccc2Cl)cc1 2325877317 OMXZZQCPXQYAGJ-SPLOXXLWSA-N 461.867 6.071 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC(Cc5ccccc5)CC4)c3n2)cc1 649552 FOCJNPDUELVJSE-UHFFFAOYSA-N 476.527 5.437 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2cccc(Cl)c2)cc1 665767 ZVJAJOHOJXYPBA-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA COc1ccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)S(=O)(=O)[C@@H]2c2ccc(Cl)cc2)cc1 712710 QOCWTFBROSCQQX-XOYGFPHKSA-N 474.365 5.503 0 50 JKAA O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 1111776 LMFQJLKAKSVOEQ-UHFFFAOYSA-N 482.911 5.731 0 50 JKAA COc1ccc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)c2ccccc2Cl)cc1 1112503 ZLMILUXUWHFKEY-QFIPXVFZSA-N 450.922 5.357 0 50 JKAA COC(=O)C1=CN(C2CCCCC2)C=C(C(=O)OC)C1c1ccccc1OCc1ccccc1 1120847 NJXWGHDBBSPLMO-UHFFFAOYSA-N 461.558 5.111 0 50 JKAA Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(Br)c2)c1 1165158 CVROUYZBVORBSK-UHFFFAOYSA-N 459.365 5.119 0 50 JKAA CSc1ccc(Cl)c(C(=O)NC(=S)Nc2ccc(I)cc2C)c1 2109213 SWYFLGHWKHIIRG-UHFFFAOYSA-N 476.792 5.102 0 50 JKAA CC1(C)Nc2ccc(OC(=O)c3ccccc3Br)cc2-c2c1ssc2=S 2278340 RFJAKSPNSDQZMU-UHFFFAOYSA-N 464.431 6.848 0 50 JKAA CCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1cccc(Cl)c1Cl 2744002 HPIOPWDGANBVKQ-UHFFFAOYSA-N 494.396 6.558 0 50 JKAA CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3cccc4ccccc34)nc21 2746440 IJHKWUGZVFFIJB-JOCHJYFZSA-N 455.587 6.052 0 50 JKAA CCCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)s1 2758917 FMWSIRSZAVVQDH-UHFFFAOYSA-N 488.609 6.742 0 50 JKAA O=C(N[C@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)C1CCCC1 3051932 CHWZXZGHRMCMSJ-CYBMUJFWSA-N 497.197 5.648 0 50 JKAA CC(C)c1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2nc(-c3ccc4ccccc4c3)cs2)cc1 8442908 VZGNZZSTBMDSBI-PMERELPUSA-N 491.635 8.582 0 50 JKAA COc1ccccc1-n1c(/C=C/c2cn(Cc3ccccc3)c3ccccc23)nc2ccccc2c1=O 8951226 QRVVRCXKJCVRPA-FMQUCBEESA-N 483.571 6.568 0 50 JKAA COc1ccc(C(=O)NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2C)cc1 11788461 ROJXYGIDFXDIHO-UHFFFAOYSA-N 479.005 5.460 0 50 JKAA Cc1ccc2occ(CN3CCC4(CC3)C[C@H]4C(=O)NCC3(c4ccccc4)CCCC3)c(=O)c2c1 11971714 JFOHWMXLPAGUEO-SANMLTNESA-N 484.640 5.332 0 50 JKAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(Cc3nc(-c5ccccc5)cs3)CC4)ccc2s1 12049479 KXOURPNSMWKGHS-HXUWFJFHSA-N 474.655 5.969 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCc1cc(F)cc(F)c1)CC3 14991192 KXJYKDCKQLFZSI-OAQYLSRUSA-N 465.569 5.016 0 50 JKAA Cc1nc(C)c(C(=O)NCc2nc(-c3ccccc3NC(=O)CCOc3ccccc3)oc2C)s1 14992096 LFFLCZMEZXUPKE-UHFFFAOYSA-N 490.585 5.061 0 50 JKAA O=C(c1cc(-c2cccc3cccnc23)cc(-n2cnnn2)c1)N1CCC[C@@H](c2ccccc2)CC1 14994931 UQXLNGLXGXJIRU-JOCHJYFZSA-N 474.568 5.287 0 50 JKAA COc1cccc(/C=C/c2cc(/C=C/c3cccc(OC)c3)nc(-c3cccc(OC)c3)n2)c1 16193369 RPBKMMRPCFSFIQ-WXUKJITCSA-N 450.538 6.510 0 50 JKAA CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1OC 16383590 FOSIJFILXFAWEK-CLOONOSVSA-N 477.557 5.095 0 50 JKAA COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3CCC[C@@H]3c3cccs3)c2n1 21525263 XRXAFMFBQSDXDU-QGZVFWFLSA-N 472.492 5.463 0 50 JKAA CCOc1ccc2nc(S[C@H]3CC(=O)N(c4ccccc4C(F)(F)F)C3=O)sc2c1 100114923 NNZDMQDSIYKRPP-INIZCTEOSA-N 452.479 5.138 0 50 JKAA O=c1/c(=C\c2ccccc2)sc2n1[C@H](c1ccccc1)[C@H]1CCCC(=C3SCCCS3)[C@H]1N=2 245255067 FGZWXCFYVCSFAJ-UIDBCMAQSA-N 490.719 5.212 0 50 JKAA COc1ccc2nc(O)c([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6)coc5c43)cc2c1 253623999 YOPURJIVLGIERG-LJQANCHMSA-N 465.461 5.163 0 50 JKAA biogenic CC(=O)OC1=C2C(=CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@@H](C)OC(C)=O)[C@@]2(C)C1 254401871 BTYALRODHXHJKS-CCHGBVJYSA-N 458.595 5.260 0 50 JKAA COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N(C)C[C@H]1CCCN2CCCC[C@H]12 299754424 MXNKWVJDTAMPEL-ZEQKJWHPSA-N 488.628 5.124 0 50 JKAA biogenic Cc1oc(-c2cccc(NC(=O)CC(C)C)c2)nc1CNC(=O)c1cc(-c2ccccc2)on1 299760875 RXFQRDWEMZFLIA-UHFFFAOYSA-N 458.518 5.220 0 50 JKAA CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)cc2)sc(C)c1-c1ccc(Cl)cc1 662971 OXLJAXLKBGZURJ-UHFFFAOYSA-N 465.980 5.363 0 50 JKAA Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C 663918 QBLFWXYPLAKYAS-UHFFFAOYSA-N 454.905 5.596 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 1173391 BDSZJTRKWMXMJH-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA CCOc1cc(OCC)c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Br 1179695 GEPPNGLHCFHVTM-ODLFYWEKSA-N 462.365 5.483 0 50 JKAA C[C@@]12C(=O)N(c3cccc(OC(=O)c4ccccc4)c3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1183345 IIJRFPPCZILSJW-BGHQWVRUSA-N 485.539 5.693 0 50 JKAA CCCCOc1ccc(NC(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CC(C)(C)CC3=O)cc1 2845671 APCFSVMNZZGEEP-UHFFFAOYSA-N 493.003 6.077 0 50 JKAA Cc1ccc(Cl)cc1NCc1ccc(OCC(=O)Nc2ccccc2)c(Br)c1 2851884 PSYSGWSAUATUQY-UHFFFAOYSA-N 459.771 6.041 0 50 JKAA C[C@H](NC(=O)c1ccccc1OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccccc1 2862904 CZJCYBUGQKHKBY-QFIPXVFZSA-N 476.576 6.020 0 50 JKAA O=C(Oc1ccc(-c2cccc(-c3ccc(OC(=O)c4ccccc4)cc3)n2)cc1)c1ccccc1 2923868 HNPZQBSCRXLYHL-UHFFFAOYSA-N 471.512 6.854 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccccc1F 2981839 FDZHCFWXGBNARX-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nc(-c4ccccc4)cs3)nc21 3004070 KSKQVZNOLGIQLB-FQEVSTJZSA-N 488.642 6.022 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 4273446 MDZKJHQSJHYOHJ-LLICELPBSA-N 472.710 6.204 0 50 JKAA endogenous,in-man Nc1c(C(=O)c2ccc(F)cc2F)sc2nc(C(F)(F)F)c3c(c12)CCc1ccccc1-3 8455923 KMIGRGNSGBTQGD-UHFFFAOYSA-N 460.427 6.172 0 50 JKAA CCCC[C@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 9202367 OUVUBAWOFKHBRC-YKFYJDGLSA-N 499.010 5.730 0 50 JKAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N3CCc4sccc4C3)c21 11912185 KKVITIJMXZKQQS-UHFFFAOYSA-N 462.550 5.081 0 50 JKAA O=C([C@@H]1CC12CCN(Cc1cccc(Oc3ccccc3)c1)CC2)N1CCc2ccccc2C1 12051545 QGOPICOYXGDVHU-NDEPHWFRSA-N 452.598 5.666 0 50 JKAA Cc1csc(SCC(=O)NCc2nc(-c3ccccc3NC(=O)c3cc(C)oc3C)oc2C)n1 12209523 DSTFVKXBYZNTLG-UHFFFAOYSA-N 496.614 5.286 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(CC4CCCCC4)CC3)ccc2o1 12330921 ALUZSLRBOUVWKE-UHFFFAOYSA-N 476.573 5.278 0 50 JKAA COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OCc4ccccc4)c(OC)c2)CC(=O)O3)cc1 12370970 JAAKGQIMXQTCMK-OAQYLSRUSA-N 456.498 5.114 0 50 JKAA C[C@H](NC(=O)/C(=C\c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1)c1ccccc1 12383822 PWUOQUUMQUDVEC-FCIOZCPLSA-N 473.576 5.980 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2 13858027 IQWNWIWVWSXXAP-UHFFFAOYSA-N 472.658 5.094 0 50 JKAA COc1ccc2cc(S(=O)(=O)Nc3ccccc3C)ccc2c1S(=O)(=O)Nc1ccccc1C 16474840 JDDOHBKKBKKFRT-UHFFFAOYSA-N 496.610 5.067 0 50 JKAA O=C(CCCSC1=N[C@@H](C(F)(F)F)C[C@H](c2ccco2)N1)Nc1ccc(Cl)c(Cl)c1 18209829 KUGQPXBNFJCFFL-GDBMZVCRSA-N 480.339 6.060 0 50 JKAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 20479437 YVSRQOJMSQTZKR-UHFFFAOYSA-N 497.813 6.219 0 50 JKAA O=C(Nc1cnn(Cc2ccccc2)c1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20606878 ZGHADWLRLFUIDT-UHFFFAOYSA-N 467.476 5.603 0 50 JKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)c1 25581989 HSVPYIJINDILLV-FYYLOGMGSA-N 453.311 5.839 0 50 JKAA CCNC(=O)[C@@H]1C[C@@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc2ccccc12 32576299 LIOBWXPVAUGKBN-DGPALRBDSA-N 463.625 5.376 0 50 JKAA CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H](C)CCCCCC)cc2)cc1 33605246 PLGPDUBTEHIWRH-QFIPXVFZSA-N 454.607 7.381 0 50 JKAA O=C(/C=C\c1ccccc1)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 33907373 LPAZAOYYMGNVNG-HWYHOQROSA-N 497.662 5.806 0 50 JKAA BrC1(Br)[C@H]2C[C@@]34CC=CC[C@@]3(C[C@H]21)C4(Br)Br 101048485 GKRZJKHPXKOPBA-JXUBOQSCSA-N 475.844 5.335 0 50 JKAA CCCC[Sn](CCCC)(CCCC)c1cc(Cl)ncc1Br 169919175 BJWFKRKFGNAZCP-UHFFFAOYSA-N 481.494 6.554 0 50 JKAA O=C(CSc1nnc2ccccn12)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 229328079 OBVAJBMFLMIYJN-NOPREWTQSA-N 491.667 5.768 0 50 JKAA CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1cccnc1)[C@@]21C(=O)Nc2ccccc21 230189450 SIIKHIDEESCFAH-VIYORZMQSA-N 491.591 5.060 0 50 JKAA CCC(=O)N1N=C2[C@H](C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]23C)[C@H]1c1cccc(F)c1 252460484 FTODTWDQQDCOFV-KDIYWNSTSA-N 450.642 7.134 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(Br)s1)c1cn(C(C)C)c3cccc(c13)N2 263588484 UQXUUBKVRKVERE-FQEVSTJZSA-N 470.392 5.246 0 50 JKAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC(c5ccc(C(F)(F)F)cc5)CC4)c3)cc21 475251129 ZXTGBYOSXKXPEN-UHFFFAOYSA-N 480.490 5.380 0 50 JKAA COc1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)cc1 1857525651 SLDMGRWQYJUQTC-PAELLQIVSA-N 497.720 6.041 0 50 JKAA COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)c1 633477 HVBXBEVCMKNJKB-UHFFFAOYSA-N 491.638 5.374 0 50 JKAA CCc1cccc(CC)c1NC(=O)c1c(C(=O)OC)c(C(=O)OC)c2c3ccccc3ccn12 638965 GPIPAPAVPKCJOI-UHFFFAOYSA-N 458.514 5.043 0 50 JKAA C[C@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)c1ccccc1 647055 DKNGMEDSYHMMPF-BOFPYLFWSA-N 493.327 5.797 0 50 JKAA CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1 703664 HVHYGTZOUOSZSB-UHFFFAOYSA-N 469.383 5.116 0 50 JKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3nc4nc(C)cc(C(F)F)n4n3)c2C(=O)OC)C1 1003037 GJIHHMUYZUYVDG-LBPRGKRZSA-N 491.564 5.012 0 50 JKAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1ccc(Br)cc1 1064719 JHOOPBJZTFHWPG-UHFFFAOYSA-N 453.283 5.900 0 50 JKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)n1 1114893 XXMZVLMKQIPWLX-GJZGRUSLSA-N 474.344 5.200 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)c(C)c2)c2ccccc2F)cc1 1182424 VEZFJKJOLLLFDS-UHFFFAOYSA-N 491.382 5.039 0 50 JKAA Cc1c(Cl)ccc2c([C@@H](O)CN(CCC(C)C)CCC(C)C)cc(-c3ccc(Cl)cc3)nc12 1679155 SVKGPPILSYWDFE-MHZLTWQESA-N 487.515 7.945 0 50 JKAA CCCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 1770224 YEUSEYKVTCLJLX-KRWDZBQOSA-N 494.462 5.607 0 50 JKAA CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)c1sc2ccccc2c1Cl 2091505 JAXJZBDJYDPASN-UHFFFAOYSA-N 486.014 7.111 0 50 JKAA Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1 2263229 NILBKVJFGUPMOC-UHFFFAOYSA-N 494.418 5.439 0 50 JKAA CCc1ccc(C(=O)[C@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@]32C(=O)c2ccccc2)cc1 2376416 YSPYWHVNPKROES-VYCLJVNGSA-N 489.365 5.786 0 50 JKAA O[C@@]1(c2ccc(Br)cc2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2 2546703 VOKMVWIOJGOVLC-HXUWFJFHSA-N 454.310 5.118 0 50 JKAA CCCCc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 2853661 XDFRBYOXFOFHBX-UHFFFAOYSA-N 462.921 5.106 0 50 JKAA COc1ccc(C(=O)C[C@H](Nc2ccc(I)cc2)c2ccc(Cl)cc2)cc1 2870045 ONKPNGHISWXDKY-NRFANRHFSA-N 491.756 6.379 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1 2977327 MEWSTXKEGMUDPS-QFIPXVFZSA-N 462.962 5.996 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)CN(c4cccc(Cl)c4)S(C)(=O)=O)cc3)sc2c1 2979749 QRMIDGOXSQLNBT-UHFFFAOYSA-N 486.018 5.330 0 50 JKAA C[C@@H](C(=O)N1c2ccccc2[C@@](C)(c2ccc(Cl)cc2)CC1(C)C)N1C(=O)c2ccccc2C1=O 2981041 UTUZBLOUTPNCCF-RBSBEOHCSA-N 486.999 5.846 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccccc1Cl 2982323 MGZPMWLYCZTOOA-UHFFFAOYSA-N 476.772 6.582 0 50 JKAA COC(=O)c1ccc2nc(Cc3ccc(Cc4nc5ccc(C(=O)OC)cc5s4)s3)sc2c1 3612963 RBUTZMCZXYOLME-UHFFFAOYSA-N 494.619 5.722 0 50 JKAA COc1ccccc1[C@@H]1CCCN1C(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11786300 UHXJWSBPOARAAE-ABYGYWHVSA-N 456.586 5.184 0 50 JKAA COc1ccc(CCN(C)C(=O)c2sc3ncnc(NCc4cccs4)c3c2C)cc1OC 12245460 HBRWENJPYRJKNN-UHFFFAOYSA-N 482.631 5.005 0 50 JKAA COc1ccc(/C=C/C(=O)N2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3)CC2)cc1 12571206 INMUNRKZZVLGHA-SDNWHVSQSA-N 476.580 5.634 0 50 JKAA CC[C@@H](NC(=O)c1cc(C)nc2onc(-c3ccc4c(c3)OCO4)c12)C12CC3CC(CC(C3)C1)C2 13641367 PXWKQBSSJRVIFQ-JVFBZPOFSA-N 473.573 5.652 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3nccc(-c4cccs4)n3n2)sc2c1CC[C@H](C)C2 13644347 YEDNUDUESQSOPZ-ZDUSSCGKSA-N 466.588 5.073 0 50 JKAA COc1ccccc1CNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(CC(C)C)C1 14733317 UGPQDTIVKORUQY-PZJWPPBQSA-N 478.555 5.003 0 50 JKAA O=C(c1ccc(Oc2ccccc2)o1)N1CCC(n2c(Cc3ccc(F)cc3)nc3cccnc32)CC1 14994101 WCCYCPQSNQPHHC-UHFFFAOYSA-N 496.542 6.024 0 50 JKAA COc1ccccc1CN1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2ccoc2C)CC1 15007202 BJDBAPOORBDEBQ-AREMUKBSSA-N 464.581 5.331 0 50 JKAA COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN(Cc3ccc(COC)o3)C2)n1 15067251 GRSTUMCYCOSGCD-FQEVSTJZSA-N 483.634 5.010 0 50 JKAA O=C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 20522328 LPFHJIDXECCBGQ-UHFFFAOYSA-N 476.620 6.225 0 50 JKAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)/C=C/c3cccs3)C2)cc1)Cc1nccs1 55100512 VOAJCTAYMDMIHZ-RQWLHQTBSA-N 467.660 5.167 0 50 JKAA O=C(CS[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc2ccccc2c1 100491371 JFAFHJAYRIRFAW-LJQANCHMSA-N 459.354 5.150 0 50 JKAA CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21 205928292 CYORWDWRQMVGHN-UHFFFAOYSA-N 473.434 5.458 0 50 JKAA in-vitro COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)c(OC)c2OC)cc1 239297196 DTBBEASNBQWAEZ-LVXARBLLSA-N 480.948 5.617 0 50 JKAA COc1ccc([C@H](O)P(=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 239439192 ZOBOYBARNZZRMT-ZAAZUNHASA-N 494.653 7.834 0 50 JKAA O=C(Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1)c1cc2ccccc2s1 263639994 RVGFFSYOUFVYND-UHFFFAOYSA-N 471.891 7.141 0 50 JKAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 299757700 IXDCKEXFCRQMAU-GDLZYMKVSA-N 475.677 5.270 0 50 JKAA C[C@@H](CCC(=O)NCc1ccncc1)[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 334162085 NWKYELOPIHPQSE-PSMHFMAHSA-N 482.709 5.105 0 50 JKAA CCOc1ccccc1N1CCN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)CC1 1776002165 RHWWKDXMKNUUOG-UHFFFAOYSA-N 481.021 5.410 0 50 JKAA CCCSCCc1nc(-c2ccccc2Br)nn1[C@H]1CCCN(Cc2ccccc2)C1 1875349158 OOLGRIGCTCVKPJ-NRFANRHFSA-N 499.522 6.230 0 50 JKAA O=C1CCCCN1Cc1nc(Cc2c(Cl)cccc2Cl)nn1-c1ccc(Br)cc1 1875349279 SJTYLEWTHOYFAO-UHFFFAOYSA-N 494.220 5.440 0 50 JKAA COc1ccc(-c2csc3ncn([C@@H](C)C(=O)OCc4ccccc4Cl)c(=O)c23)cc1 645437 URFFTGXIHXGNST-AWEZNQCLSA-N 454.935 5.091 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)cc1Br 670016 YWNITLCDSNIHGU-VUUXHMSQSA-N 458.355 5.328 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)c(C)c1 673942 MIGQEROIHLOQET-UHFFFAOYSA-N 459.365 5.119 0 50 JKAA Cc1ccc(NC[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1 820876 STCDAYNMFWTFHH-SFHVURJKSA-N 488.223 6.101 0 50 JKAA COc1cc(C(=O)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)cc(OC)c1OC 830221 WFFXHZWPYDWIKX-UHFFFAOYSA-N 483.318 5.535 0 50 JKAA O=C(Nc1c(S(=O)(=O)c2ccccc2)csc1Br)c1ccccc1Cl 1037564 OCNJYMSNHNAZON-UHFFFAOYSA-N 456.770 5.249 0 50 JKAA CCc1ccc(C(=O)C[C@]2(C)C(=O)O[C@@H](c3ccc(Br)cc3)C(C)(C)C2=O)cc1 1147083 BVIRUZCSUXQSMQ-RDPSFJRHSA-N 457.364 5.484 0 50 JKAA CCOC(=O)C1=C(CSc2cc(Cl)ccc2Cl)NC(=O)N[C@@H]1c1cc(C)ccc1C 1421929 UUPMZOOZESKOEG-HXUWFJFHSA-N 465.402 5.574 0 50 JKAA O=C(/C=C/c1cc(Cl)ccc1Cl)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1 1751194 NJMBSAWWXKXXOV-QHHAFSJGSA-N 458.197 6.999 0 50 JKAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 2170731 DTWHDDVWZINBCF-QGZVFWFLSA-N 479.005 6.106 0 50 JKAA CC(C)n1c2ccccc2c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)nc21 2186120 DMCZOBSRMCMHHP-UHFFFAOYSA-N 483.622 6.482 0 50 JKAA COc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccc(Cl)cc2)cc1 2240360 FYXUKXIRQUMNHZ-UHFFFAOYSA-N 476.816 7.195 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccc(F)cc1 2249714 XKGMKKOOFFIPOA-UHFFFAOYSA-N 470.323 5.523 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2sc(C)c(C)c2c1=O 2265735 JAGWIOYQWXZCOW-UHFFFAOYSA-N 475.945 5.498 0 50 JKAA O=C(Nc1ccc(Br)cc1Br)c1cccc(Cc2ccccc2)c1O 2506201 YYXLYUUVMIIGNM-UHFFFAOYSA-N 461.153 5.760 0 50 JKAA Cc1ccc(SCC(=O)NCc2cccc(CNC(=O)CSc3ccc(C)cc3)c2)cc1 2850645 OXGKYQKRPIKUSQ-UHFFFAOYSA-N 464.656 5.120 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl 3051820 YMFVBHKCBOLLNN-CQSZACIVSA-N 471.624 5.406 0 50 JKAA O=C(N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc2ccccc2c1)OCc1ccccc1 3137205 CLUFLHNYIQDQOD-GOSISDBHSA-N 472.777 5.236 0 50 JKAA Cc1cc(N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2)nc(-c2ccccc2O)n1 4020659 DGSMQHHNOFLGPO-QHCPKHFHSA-N 485.385 6.276 0 50 JKAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CN1C(=O)c2cccc3cccc(c23)C1=O 8425619 JPUHHCRFVPVPSQ-JGCGQSQUSA-N 488.587 5.957 0 50 JKAA CCCCNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 8680309 ONNWVRUQBZWNCX-UIOOFZCWSA-N 458.558 5.105 0 50 JKAA COc1ccc(-c2nc3cc(OC)c(OC)cc3n2-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 8951380 NFVVHYINJMVCNZ-UHFFFAOYSA-N 488.628 7.019 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(C(=O)/C=C/c1ccccn1)CC2 11786825 LHQPZUOCLXTUIW-ZJYVBTJHSA-N 479.624 5.062 0 50 JKAA Cc1cc(C(=O)Nc2ccccc2-c2nc(CNC(=O)c3cc4ccccc4cn3)c(C)o2)c(C)o1 11968687 UIDKRXZFFSWYII-UHFFFAOYSA-N 480.524 5.590 0 50 JKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)c1 12379759 ORUDQKIYYQMPGH-UHFFFAOYSA-N 461.319 5.270 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(I)cc1Cl 12861328 VPRJMEZZMZMIAD-UHFFFAOYSA-N 488.822 5.364 0 50 JKAA COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NC1CCCC1)C3 14966554 OBVONQGFEWZXNR-LJQANCHMSA-N 459.615 5.058 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3ccccc3F)nnc2SCc2cccc(Cl)c2)c1 14979183 WXXYZPOOUXPLDX-UHFFFAOYSA-N 483.012 5.993 0 50 JKAA O=C(CSc1nc2cc(C(F)(F)F)ccc2s1)NC(c1ccccc1)c1ccccc1 15231416 CKENQSVRTANMCZ-UHFFFAOYSA-N 458.530 6.313 0 50 JKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN23)cc1 19881033 OSULTZBKUFIZTG-URXFXBBRSA-N 481.777 6.163 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(CC)c3C)nc21 20615669 CSXBZIXGONQLTR-UHFFFAOYSA-N 475.496 5.053 0 50 JKAA 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)(C)[C@@H]3CC[C@]12C 28770365 PYXFVCFISTUSOO-VUFVRDRTSA-N 460.743 6.501 0 50 JKAA biogenic,in-vitro c1cc(-c2cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(-c6ccncc6)cc5)cc4)cc3)cc2)ccn1 36372593 MNSHVHVDAHCOAJ-UHFFFAOYSA-N 492.626 6.149 0 50 JKAA in-vitro Brc1cc(Br)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1 59726534 DLXBSWIBLRUGFU-UHFFFAOYSA-N 466.176 7.003 0 50 JKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(-c5ccccc5)cc4)Oc4ccc(Cl)cc4[C@@H]3C2)cc1 100702404 BYYDXYNPXVXEOR-FIBWVYCGSA-N 478.979 7.068 0 50 JKAA BrC1(Br)[C@H]2C[C@@]34CCC[C@@]3(C[C@H]21)C4(Br)Br 100994964 SHUNOWAARWMKLM-KZVJFYERSA-N 463.833 5.169 0 50 JKAA COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1ccc(C)cc1 242575025 NPCHGRGSTFXZLX-UFPGJGBJSA-N 494.016 5.456 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4cccc(OC)c4OC)Oc4ccccc4[C@H]3C2)cc1Cl 248382712 XWLBCVNCZIOGEC-RLWLMLJZSA-N 464.949 5.998 0 50 JKAA COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N(C)C[C@H]1CCCN2CCCC[C@@H]12 299754422 MXNKWVJDTAMPEL-BVAGGSTKSA-N 488.628 5.124 0 50 JKAA biogenic O=C(CSc1ccc2ccccc2n1)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 334163157 MUYMKOSFDHIMQA-UHFFFAOYSA-N 471.626 6.121 0 50 JKAA COc1c2c(c(Br)c3c1OCO3)CCN(C)C(c1cc(=O)oc3ccc(C(C)C)cc13)=C2 824528335 YKINWYIAOKWKBO-UHFFFAOYSA-N 498.373 5.402 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 1500977015 WVHHZBXERBMTER-FPFKMVNQSA-N 498.748 7.804 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@H]3CC[C@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C 1772491608 MQMIKMFVYXKKQY-YSBNVWRDSA-N 456.667 6.285 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1)[C@@H]1C[C@@H]1c1cccs1 1857798458 HTBBGWGYHANQFI-BJKOFHAPSA-N 474.607 6.017 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)C1CCC(n2cc(C3(c4ccc(F)cc4)CC3)nn2)CC1 1875343030 NRGDBGSCBBJNPZ-DNEMBEJRSA-N 466.645 5.805 0 50 JKAA CSCCC1(C(=O)NCc2cccc(NC(=O)c3ccc(F)cc3)c2)SCCCS1 1875347353 LWGDFCHKZUTCGM-UHFFFAOYSA-N 464.653 5.014 0 50 JKAA O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1cc(-c2ccc(Cl)cc2)on1 2050025012 NHHKOERPCGLVGR-UHFFFAOYSA-N 489.362 6.431 0 50 JKAA Cc1ccc(-c2noc(CN3CCN([C@H](C(=O)Nc4cc(C)ccc4C)c4ccccc4)CC3)n2)cc1 2325725272 HRZVBXKZZWCHQU-NDEPHWFRSA-N 495.627 5.159 0 50 JKAA O=S(=O)(Nc1cccc2nsnc12)c1ccc(-c2ccc(Br)s2)s1 2325877220 MPMTUFRNAPWIHD-UHFFFAOYSA-N 458.409 5.045 0 50 JKAA Cc1cc(Br)ccc1NC(=O)c1sc2nc(-c3ccc4c(c3)OCO4)ccc2c1N 661431 RAALXOLIMDMKPP-UHFFFAOYSA-N 482.359 5.597 0 50 JKAA O=C1c2ccccc2CC[C@H]1[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 1069931 LWPADFJPLJHZNJ-KBMIEXCESA-N 452.337 5.173 0 50 JKAA O=c1c2c(nc(SCc3ccccc3)n1C1CCCCC1)-c1ccccc1CC21CCCCC1 2069134 BQXIPBZOPFUMOX-UHFFFAOYSA-N 470.682 7.466 0 50 JKAA biogenic COC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 2729056 KKCIZVXMKQOVRG-YADARESESA-N 493.694 7.158 0 50 JKAA Cc1cccc(-n2c(S)nnc2-c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)F)c1C 2790951 NISOQKJKIADELR-MJGOQNOKSA-N 452.534 5.399 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)c(C)c1 2838966 CJFNXLUCXJUHJS-UHFFFAOYSA-N 483.515 5.752 0 50 JKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)cc1 2841200 MRDYZJKYZKAUFZ-GFCCVEGCSA-N 499.851 6.209 0 50 JKAA O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1cncc(Br)c1 2858370 GPNWPQKCCZPWQC-UHFFFAOYSA-N 463.118 6.211 0 50 JKAA O=c1c2c3c(sc2nc(SCc2nc(-c4cccs4)no2)n1-c1ccccc1)CCCC3 2875895 DXOWIIUMYABUOF-UHFFFAOYSA-N 478.624 5.730 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1c2ccccc2Sc2ccccc21 2877190 XKBIHVUBBXVQQH-UHFFFAOYSA-N 451.573 5.306 0 50 JKAA aggregator CCCCSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1OC)Nc1ccccc1-2 2916816 GXIWPPVPPFRGCF-IBGZPJMESA-N 473.396 5.705 0 50 JKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3)oc2cc1C 2983076 NYXYRGZLPRRIIH-UHFFFAOYSA-N 480.387 6.001 0 50 JKAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1 2998258 GINIYSGGZLZELP-UHFFFAOYSA-N 484.293 5.425 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)sc(C)c1C 6428721 YERHDTDATFUURX-UHFFFAOYSA-N 451.935 5.667 0 50 JKAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC[C@H](c4ccccc4)CC3)cc2)c1)c1ccoc1 12034352 WMZKPOAXOGDGKD-NRFANRHFSA-N 454.530 5.128 0 50 JKAA O=C(NC1CC1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(-c2ccccc2)cc1 12246604 CGEUXIVNSSOJCS-OZXSUGGESA-N 468.626 5.244 0 50 JKAA CN(CCc1ccccc1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)cc1 12570798 CIVPDXIEMOXDMJ-RUZDIDTESA-N 477.048 5.946 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1c[nH]nc1-c1ccccc1)Nc1ccc(Br)cc1-2 15015713 IIFQGXDYBAWTJD-HXUWFJFHSA-N 495.406 5.696 0 50 JKAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)N[C@@H](c4ccccc4)c4ccncc4)c3C3CC3)n2)o1 15066818 FQCHKTBSLMKJCM-VWLOTQADSA-N 476.540 5.023 0 50 JKAA Cc1ccc(NC2(c3nnnn3[C@H](/C=C\c3ccc(Cl)cc3Cl)C(C)(C)C)CCCCC2)cc1 15636798 QJHVFAWDUVEICL-GEKQYNKISA-N 498.502 7.860 0 50 JKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccc2cn[nH]c2c1 16383568 HDFKWVMNJOWJOZ-UHFFFAOYSA-N 463.613 5.591 0 50 JKAA Cc1ccc(N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c(C)c1 19912426 DWFNIMWRXJARJI-INIZCTEOSA-N 497.591 5.446 0 50 JKAA COc1cccc(CN[C@@H]2CCc3c(sc4ncn(Cc5cc6ccccc6s5)c(=O)c34)C2)c1 20295004 WFBBBABATRCDQN-LJQANCHMSA-N 487.650 5.377 0 50 JKAA O=C(CCCc1ccccc1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCCCC2 20522025 TVOGCLWGOWUQLF-UHFFFAOYSA-N 460.643 6.299 0 50 JKAA Clc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2N=CNC2=N3)c1 25784047 GKDJMEHTQRPPDY-XZOQPEGZSA-N 481.770 6.451 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1 226408081 SGGUBRGRTLZBKL-IEXUWNMDSA-N 492.497 6.031 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc(Br)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 229972961 GOKQVEOIHKKPNE-PWRODBHTSA-N 483.749 5.154 0 50 JKAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cn(C)c5ccccc45)N(c4ccccc4)O[C@H]3C2=O)cc1 229989861 DEHFZJUHONNBRJ-OYUWMTPXSA-N 481.552 5.018 0 50 JKAA COc1ccc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cncc(C)c4)c3)n2)cc1OC 230480012 JHJNPOSPVGRIAN-SFHVURJKSA-N 469.545 5.290 0 50 JKAA CCCC[C@@H]1C[C@@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3C[C@H]3CCCC)c(C)c2)cc1C 239284780 CARRQEJFTYOYJF-POTDNYQPSA-N 460.662 7.500 0 50 JKAA CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCC[C@H]2c2nc3ccccc3s2)nc1 248153026 AQRCCAJCVRPFKI-NRFANRHFSA-N 464.616 5.248 0 50 JKAA CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(CN2CCc3sccc3[C@H]2c2ccccc2)C1=O 252444221 VAAPGGDHJRGIFX-RDGATRHJSA-N 466.006 5.164 0 50 JKAA CC(C)C(=O)[C@@H](C(=O)Nc1ccccc1)[C@H](c1ccccc1)[C@@H](C(=O)Nc1ccccc1)C(=O)C(C)C 257356416 HWBQMMUDZRXCAC-OJXFFNQFSA-N 498.623 5.730 0 50 JKAA CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(Cl)C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 257358146 RXKYIIACANRIHP-ZOPMGDIHSA-N 491.200 8.813 0 50 JKAA Brc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccccc43)n2)cc1 584641144 UHBLLBBYSZOORL-UHFFFAOYSA-N 477.365 7.065 0 50 JKAA C[C@@H](NC(=O)C(=O)N1CCO[C@H](c2ccccc2Cl)C1)c1ccc(Oc2ccccc2)c(F)c1 1875290142 ZTMOERZGGDYHEN-OSPHWJPCSA-N 482.939 5.049 0 50 JKAA Cc1ccnc(Oc2ccc(NC(=O)N[C@H](C)c3ccc(C(F)(F)F)c(Cl)c3)cc2)n1 1875336617 DBBCYYOJICHERS-CYBMUJFWSA-N 450.848 6.132 0 50 JKAA C[C@H]1CN(C(=O)c2cccc(Oc3ccccc3)c2)CCc2cc(Br)c(O)cc21 1875343001 CDGURKQZPZKBBF-INIZCTEOSA-N 452.348 5.749 0 50 JKAA Cc1ccc(C)c(-c2cc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c3ccccc3n2)c1 1073323 SUKAKVGIIAVMNH-UHFFFAOYSA-N 487.606 5.784 0 50 JKAA CC[C@]1(C)Cc2ccccc2-c2nc(SCC(=O)N3CCCCC3)n(Cc3ccccc3)c(=O)c21 1120959 QKNBGRKXHFWXIA-GDLZYMKVSA-N 487.669 5.287 0 50 JKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1cc(Br)ccc1Cl 2052094 AALWHGZGKQMVOK-UHFFFAOYSA-N 452.805 5.220 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)Cn4nc(C(F)(F)F)c(Cl)c4C)cc3)sc2c1 2785876 DLTKSFZXLXUHLK-UHFFFAOYSA-N 464.900 6.088 0 50 JKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc(Cl)c1OCCOc1ccccc1 2812480 WUBUJNJPRNNEFJ-HNNXBMFYSA-N 497.016 5.896 0 50 JKAA O=C(Nc1nnc(CSCCOc2ccc(Br)cc2)s1)Nc1ccccc1F 2824300 DQIJFWOXGOQHAC-UHFFFAOYSA-N 483.388 5.396 0 50 JKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 2840767 YNABMGXPRJIDED-AWEZNQCLSA-N 460.397 5.255 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3)o1)Nc1ccccc1-2 2912721 QILMPWAZZSFIAI-OAQYLSRUSA-N 450.951 6.457 0 50 JKAA Cc1c(Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C 2971208 AJOOJAGRGWPXPA-UHFFFAOYSA-N 490.489 5.934 0 50 JKAA CCCCCC(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 3118632 NGHZMBYJSJOAJX-CYBMUJFWSA-N 465.661 5.673 0 50 JKAA COC(=O)c1ccccc1NC(=O)N1CCc2c(sc3c2CCCC3)[C@@H]1c1ccc(F)cc1 8609113 GBBFLJIBMGYZKJ-QHCPKHFHSA-N 464.562 5.732 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2ccccc2OC)c1C 8861392 LRXCJQWGXYXYCF-UHFFFAOYSA-N 452.532 5.055 0 50 JKAA CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCc1ccc(Cl)cc1Cl 9262569 QHDBPWBRROGPIF-UHFFFAOYSA-N 451.379 5.087 0 50 JKAA C[C@H](NC(=O)/C(=C/C1=Cc2ccccc2O[C@@H]1C)NC(=O)c1ccc(Cl)cc1)c1ccccc1 11024105 HRHSIZAXKNDKBD-BZMRKHFPSA-N 472.972 5.696 0 50 JKAA COc1ccc(CSc2nnc([C@@H](Cc3ccccc3)NC(=O)c3ccc(C)cc3)n2C)cc1 12333420 UTIHRVYFDFOQBP-XMMPIXPASA-N 472.614 5.138 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1 12338194 QOUTUJZLONDXCR-MHZLTWQESA-N 498.652 5.170 0 50 JKAA O=C(c1ccc2ccccc2n1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 12454732 TYMQIHFMGOUAHR-RUZDIDTESA-N 472.610 5.739 0 50 JKAA O=C(c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)N1CCN(c2ccccc2)CC1 15821320 KSMYGTIMIOGLDW-UHFFFAOYSA-N 453.630 5.104 0 50 JKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cccc2c(-c3ccccc3)ccnc12 16265335 LDFAPPOTGLLGMW-AGTZKDDFSA-N 478.551 6.298 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 16400081 IQFRIGJDLOSUTF-UHFFFAOYSA-N 479.042 5.182 0 50 JKAA O=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 20028611 JPJXZDOXTPRTBV-UHFFFAOYSA-N 494.163 5.315 0 50 JKAA Fc1ccc(-c2csc3ncnc(N4CCN(Cc5cccc6ccccc56)CC4)c23)cc1 20109635 RCXBUTPTAADTST-UHFFFAOYSA-N 454.574 5.973 0 50 JKAA CCn1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2cc(Cl)ccc2Cl)CC[C@@H](C)C3)n1 20215407 LPVUYPVYZNMISG-GFCCVEGCSA-N 477.417 5.901 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)c1 25581985 HSVPYIJINDILLV-JTHBVZDNSA-N 453.311 5.839 0 50 JKAA CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C 36372014 YHJLHWNJZIEBNI-AZKQXQKKSA-N 484.658 5.416 0 50 JKAA CN1CC[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)C(c2ccccc2)(c2ccccc2)C1 96028150 OTWUBKBEXROCOU-GDLZYMKVSA-N 461.605 6.052 0 50 JKAA Cc1cc(=O)c(C(=O)N2CC=C(c3ccccc3)CC2)c(CCc2ccccc2)n1Cc1ccncc1 299760737 REAKBAMPCXZUKN-UHFFFAOYSA-N 489.619 5.315 0 50 JKAA COc1cc(OC)cc(C(=O)NCc2ccc(CNC(=O)c3ccc(-c4ccccc4)cc3)cc2F)c1 1875303969 VEKDIHNNWLTZIR-UHFFFAOYSA-N 498.554 5.370 0 50 JKAA CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3ccc(-n4c(C)cnc4O)cc3)ccc21 1875352832 RBVBMHHUAFVFML-GOSISDBHSA-N 482.540 5.198 0 50 JKAA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccc(F)c(N2CCCC2=O)c1 2332237385 IHIUQZPWNIKHJV-JLHYYAGUSA-N 472.545 5.519 0 50 JKAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)c1 676199 HGFQELXXGGKKSF-QZTJIDSGSA-N 450.848 5.458 0 50 JKAA Cc1ccc(NC(=O)COc2ccc(Cl)cc2)c(NC(=O)COc2ccc(Cl)cc2)c1 1115387 XWWFPJKXJSGPPO-UHFFFAOYSA-N 459.329 5.337 0 50 JKAA COc1ccc(C(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1OC 1156159 XWICGGJCLZESBL-UHFFFAOYSA-N 450.874 5.392 0 50 JKAA Cc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1Cl 1171517 APRIIWLPXSACRV-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2cccnc2)cc1 1245506 HASMILVGKATINH-UHFFFAOYSA-N 450.951 5.356 0 50 JKAA COc1ccc(C(=O)Nc2scc(-c3cccc(Br)c3)c2C(=O)OC(C)C)cc1 2107867 CUGYUOZZNTUSRP-UHFFFAOYSA-N 474.376 6.004 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC 2165080 TZUAGRVXSKSCSB-YBEGLDIGSA-N 468.756 5.751 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccc(Cl)cc1 2304282 IMUBIVFXOOTSRY-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 2795210 GFWSSDWOYPIPNR-AEFFLSMTSA-N 463.847 5.201 0 50 JKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1 2836846 OBNUAAIBHZVFCZ-HNNXBMFYSA-N 489.439 5.319 0 50 JKAA Cc1cccc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2-c2ccccc2)c1 2856759 GWDDGIHIVAPGJY-UHFFFAOYSA-N 483.622 6.097 0 50 JKAA Cc1ccc(SCCNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 2960292 VNLDLDWSLONHHV-UHFFFAOYSA-N 489.062 5.137 0 50 JKAA C[C@@H](NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)c1ccccc1 2998070 VNHKIGPWVAVYQU-CQSZACIVSA-N 466.390 5.358 0 50 JKAA CCCCC(=O)N1c2ccccc2[C@](C)(c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)=O)CC1(C)C 4577169 NILPUTMQSICZET-HKBQPEDESA-N 472.673 7.247 0 50 JKAA COc1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)c(NC(=O)c2cccs2)c1 9225139 CNIKNVAASJGGMV-UHFFFAOYSA-N 477.567 5.575 0 50 JKAA CC1(C)C[C@@H](C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)CCO1 11912736 XWKLNTVVKBXFGA-VWLOTQADSA-N 476.592 5.576 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccc(OC)c(C)c3)CC2)c1 12155303 ZUQDUGBKJJZCEK-UHFFFAOYSA-N 480.612 5.911 0 50 JKAA CC(C)c1ccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NCc2cccnc2)cc1 12242186 BMBASLFPQIZEKY-BVAGGSTKSA-N 485.657 5.133 0 50 JKAA COc1cccc(C[C@@H](C2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)N(C)C(=O)c2ccco2)c1 12338109 UERXBCJOJBOZGC-MHZLTWQESA-N 498.627 5.274 0 50 JKAA C[C@H](C(=O)c1ccccc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 12383380 FHUXCSWUJDKAFP-ARBPTSGCSA-N 463.327 5.470 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1OC 12856123 MINBKDWEXGEHMJ-UHFFFAOYSA-N 458.555 5.272 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@H](C)CC(F)(F)F)cnc2n1CC(C)C 14743228 MPNIVRNUWNGUHB-MRXNPFEDSA-N 490.526 5.413 0 50 JKAA O=C(C1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1)N1CCCCCC1 14986706 UAZNCHCDZVXUOB-UHFFFAOYSA-N 465.638 5.015 0 50 JKAA COc1cccc(C[C@H](C2CCN(Cc3ccc(F)c(OC)c3)CC2)N(C)C(=O)c2ccco2)c1 15001510 OOPKDMCRNCIXME-RUZDIDTESA-N 480.580 5.031 0 50 JKAA CCn1ncc(Cn2nc(C)c(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)c2C)c1C 20616306 UVTOOFZDTHPJDB-UHFFFAOYSA-N 473.606 5.034 0 50 JKAA Brc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@@H](c4ccccc4)[C@H]23)cc1 25586405 OEYRRPJGBREHPR-VSIHYXFCSA-N 465.479 7.678 0 50 JKAA Brc1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1 87493252 MBWSEPXTVAGLJS-UHFFFAOYSA-N 483.408 9.737 0 50 JKAA CC(C)CCn1c(=O)c(C(=O)Nc2nc3ccc(Br)cc3s2)c(O)c2ccccc21 100459822 WVWHHRUAOWNRIQ-UHFFFAOYSA-N 486.391 5.378 0 50 JKAA O=C(N[C@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1cccc(OC(F)(F)F)c1 169753468 GFRIDUSALPERGS-KRWDZBQOSA-N 464.875 5.028 0 50 JKAA C[C@H](Sc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 170626720 XHLFDSIVLIXIJJ-AWEZNQCLSA-N 481.426 5.914 0 50 JKAA Cc1c(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)ccc2c3c(c(=O)oc12)CCCC3 238950633 ZDZDGZPUFULTIW-IYARVYRRSA-N 469.578 5.217 0 50 JKAA O=C1C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc(C(=O)c3ccccc3)c2O)O1 253414673 YEGPQGXSOPUREC-IBGZPJMESA-N 454.434 5.022 0 50 JKAA biogenic CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)CC[C@@]3(C)[C@H]21 257348700 IAJSDWGKDHVYAI-NAWBDTRSSA-N 458.727 7.464 0 50 JKAA O=C(CCSc1ncc(C(F)(F)F)cc1Cl)Nc1[nH]ncc1-c1ccc(Cl)cc1 261495041 VPNVSWLGSWAQCB-UHFFFAOYSA-N 461.296 5.918 0 50 JKAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@@H](c2ccc(OC)cc2)C(C)C)cc1 824651768 SEWFKKRFCMSKPH-RUZDIDTESA-N 475.541 5.435 0 50 JKAA biogenic CCCCc1cc(=O)oc2c(C)c(OC)c(-c3ccc(NC(=O)c4ccccc4)c(=O)o3)cc12 888088435 ZGHWFQIWPPTLNJ-UHFFFAOYSA-N 459.498 5.325 0 50 JKAA CC(C)=CCc1cc(Oc2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(CC=C(C)C)c1O 1772820236 RGIYRQVLZYCQGI-UHFFFAOYSA-N 490.596 7.228 0 50 JKAA CC(C)OC(=O)Nc1ccc(OC(=O)c2cccc(-c3noc(CC(C)(C)C)n3)c2)c(Cl)c1 2325776766 WNIFRHNERNXMMK-UHFFFAOYSA-N 471.941 6.155 0 50 JKAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 638167 HXRVPFVVOIXHEB-UHFFFAOYSA-N 489.547 5.039 0 50 JKAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1c(OC)ccc2ccccc12 684343 SUTNEJSFIYBFCD-XMMPIXPASA-N 458.543 5.257 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720065 GQJDMMWGELNQHM-UHFFFAOYSA-N 472.826 6.017 0 50 JKAA C[C@]12C(=O)N(c3ccccc3OC(=O)Cc3ccccc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1181171 MOFXEHWCMIAQMD-FYAHSGHXSA-N 499.566 5.621 0 50 JKAA O=C(CSc1nc2ccccc2s1)Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 1440760 RXCPUNOESAPTSF-UHFFFAOYSA-N 487.528 6.298 0 50 JKAA CCCCOC(=O)CCCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 2062890 AUBRIAWSFLXFGI-UHFFFAOYSA-N 455.165 5.800 0 50 JKAA O=C(CCC(=O)c1ccc(-c2ccc(-c3ccco3)o2)o1)c1ccc(-c2ccc(-c3ccco3)o2)o1 2519624 OGNGOWABLROLSD-UHFFFAOYSA-N 482.444 7.758 0 50 JKAA FC(F)(F)c1cccc(-n2c(COc3cccc4cccnc34)nnc2SCc2ccccc2)c1 2586492 KXDMAWHQWQVHLB-UHFFFAOYSA-N 492.526 6.706 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2ccc3c(c2)OCO3)c1C 2757857 AACGNFOXSAAELI-UHFFFAOYSA-N 486.933 5.120 0 50 JKAA S=C(Nc1cc(Cl)ccc1Cl)N1CCN(C(=S)Nc2cc(Cl)ccc2Cl)CC1 2798890 BWCHMHZBUFHNBN-UHFFFAOYSA-N 494.300 6.012 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)NCCSC3CCCCC3)cc2)S(C)(=O)=O)cc1C 2814732 QOLDBEDPGGSJRL-UHFFFAOYSA-N 474.692 5.065 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 2838279 ZWNFWKIZUWHFQA-UHFFFAOYSA-N 490.547 5.664 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)c1ccccc1Br 2958838 NEIVPKDVQWQXQZ-UHFFFAOYSA-N 476.157 7.125 0 50 JKAA Cc1c(NC(=S)NC(=O)c2cccc(Br)c2)cccc1-c1nc2ccccc2s1 2979066 OGCIKTPJJYVCKF-UHFFFAOYSA-N 482.428 6.161 0 50 JKAA C[C@H](C(=O)N1c2ccccc2[C@](C)(c2ccc(Cl)cc2)CC1(C)C)N1C(=O)c2ccccc2C1=O 2981040 UTUZBLOUTPNCCF-LBEKAKSKSA-N 486.999 5.846 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 2982395 BRLNSMFWTYFXNS-UHFFFAOYSA-N 499.803 5.489 0 50 JKAA COc1ccc(CCNC(=O)CCc2cn(Cc3ccc(C)cc3)c3ccccc23)cc1OC 8589143 CGLTVVMJJZHXGL-UHFFFAOYSA-N 456.586 5.307 0 50 JKAA CCCCc1ccc(NC(=O)CSc2ccccc2NCCC(=O)c2ccc3ccccc3c2)cc1 8773279 LMOFYAWYAGKLHS-UHFFFAOYSA-N 496.676 7.598 0 50 JKAA COc1cc(OC)c2c(=O)c(-c3ccc(OCC=C(C)C)c(OCC=C(C)C)c3)coc2c1 14759147 RHXDATRKLOYVTC-UHFFFAOYSA-N 450.531 6.167 0 50 JKAA biogenic COCCCNC(=O)COc1ccc(-c2csc3ccccc23)cc1CN(C)Cc1ccoc1 14882052 QFVDGVXXUQWASA-UHFFFAOYSA-N 478.614 5.325 0 50 JKAA O=C(NCCc1ccccc1)[C@@H]1CC12CCN(Cc1cccc(OCc3ccccc3)c1)CC2 14888059 ABGYIKONQKFQBH-NDEPHWFRSA-N 454.614 5.227 0 50 JKAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4ccc(C)o4)CC3)ccc2o1 14984306 LXDQSKOVLPWXMR-UHFFFAOYSA-N 460.530 5.079 0 50 JKAA O=C(c1cc(-c2cccc3cccnc23)cc(-n2cnnn2)c1)N1CCC[C@H](c2ccccc2)CC1 14994933 UQXLNGLXGXJIRU-QFIPXVFZSA-N 474.568 5.287 0 50 JKAA C[C@@]1(c2ccncc2)Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 19913002 DZKBQHXPOBVWSY-RSXGOPAZSA-N 470.370 6.414 0 50 JKAA O=C(Nc1cnn(Cc2cccc(F)c2)c1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20616900 RSOPLDDBYFAULY-UHFFFAOYSA-N 485.466 5.742 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC[C@@H]4c4ccccc4F)c3n2)cc1 21150758 CYMXCKWFOATXFN-OAQYLSRUSA-N 450.464 5.759 0 50 JKAA COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc3nccnc3c1)C2 64152307 POJZNMBBQOVDCT-UHFFFAOYSA-N 453.567 5.915 0 50 JKAA Fc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100720603 XMIILQIRQFSVGO-IRLDBZIGSA-N 457.730 6.484 0 50 JKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3c(sc4ncn(CCc5ccco5)c(=O)c34)C[C@@H]12 230109040 RBHRLCFHKQSZOZ-NBOGMJGSSA-N 486.637 5.872 0 50 JKAA biogenic Cc1ccc(C)c(OC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)c2)c1 239125216 KDBBYZBFWJMNPC-FTBPSBKWSA-N 453.538 5.596 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OCC(=O)O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257348496 GFIJGEUKERLGTC-JSLNBRJHSA-N 460.699 6.468 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@H](c1cccc(OC(F)F)c1)c1cn(C(C)C)c3cccc(c13)N2 263587633 JIPBOMOQNVLGTD-OAQYLSRUSA-N 451.473 5.024 0 50 JKAA O=C(NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1cc2ccc(Cl)cc2s1 1775971437 JVMJNOMXGMHLSE-HXUWFJFHSA-N 460.986 5.724 0 50 JKAA CCc1ccc([C@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCCC2)cc1 1775975625 JLXRDOUIXWZHAM-MHZLTWQESA-N 453.586 6.014 0 50 JKAA O=C(c1cc(-c2ccc(F)cc2)on1)N(Cc1ccc(OCc2ccccc2F)cc1)c1ccccn1 1857799116 OEOOOKTYEHTGBR-UHFFFAOYSA-N 497.501 6.441 0 50 JKAA O=C(NC(CC1CCCC1)CC1CCCC1)[C@H]1CCO[C@H]1c1cnn(-c2ccccc2F)c1 1875338236 QJKRZKRIBUHDJP-OZXSUGGESA-N 453.602 5.734 0 50 JKAA CN(C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)C1CCCCC1 1002794 TXPMSKNJEMNYIZ-SJLPKXTDSA-N 485.348 5.711 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc5ccccc5c4)cc3n2)cc1Cl 1144176 BVSKSABGGUIGRU-UHFFFAOYSA-N 472.932 5.562 0 50 JKAA Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2-c2ccncc2)c1 1145112 RFNKSQBVDRROLQ-UHFFFAOYSA-N 494.418 5.439 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(Cl)cc3)o1)N(C(C)=O)c1ccccc1-2 1171673 XKNMQRCEKBTIRF-QFIPXVFZSA-N 464.934 5.618 0 50 JKAA COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(OC)c(Br)c4)nc3c2)cc1 1184049 QWDSHKBQCHDCAI-UHFFFAOYSA-N 483.318 5.292 0 50 JKAA COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc(OC)c1OC 1212384 XSOYDHWBYVIJQN-UHFFFAOYSA-N 473.312 6.080 0 50 JKAA CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12 1320131 TXVNNFDXQZFMBQ-MFQNCIFPSA-N 464.993 5.915 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccc(NC(C)=O)cc1)N(c1ccccc1)C3=O 1421450 MAMZBFFCYMFNJE-DEOSSOPVSA-N 472.570 5.481 0 50 JKAA CC(C)(c1ccccc1)c1ccc(OCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 1777549 DIOFFSGRYXTXAS-UHFFFAOYSA-N 480.611 5.043 0 50 JKAA COC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 2082031 HJUAMIMHIVKDNZ-FQEVSTJZSA-N 461.627 6.456 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1Br 2812094 XDYQIXJVBNEMFK-UHFFFAOYSA-N 493.357 6.407 0 50 JKAA O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)Nc1ccc(Br)cc1F 2828682 LWLKIHFAXGWQEJ-UHFFFAOYSA-N 480.717 5.244 0 50 JKAA CSc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2856745 XAVYEIJJCRXKBE-KRWDZBQOSA-N 485.384 5.484 0 50 JKAA O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccccc1I 2971740 QUTBVWVSFWOLDM-UHFFFAOYSA-N 467.262 5.317 0 50 JKAA BrC1(Br)[C@H]2C[C@]34CCC[C@@]3(C[C@H]21)C4(Br)Br 3132784 SHUNOWAARWMKLM-OJOKCITNSA-N 463.833 5.169 0 50 JKAA Cc1ccc2occ(CN3CCOc4ccc([C@@H](O)CCc5ccccc5)cc4C3)c(=O)c2c1 11995714 JXFQAJHBYQGMPM-SANMLTNESA-N 455.554 5.162 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc(C)c(C)c3)CC2)N(C)C(=O)CC(C)C)c1 12164932 WDVBEGXPVNCUIS-MHZLTWQESA-N 464.650 5.280 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 12218270 PZWMUWQXIQDXJM-DEOSSOPVSA-N 473.580 6.015 0 50 JKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1 12380870 AOFSEGWBEMKPRF-IYBDPMFKSA-N 473.356 5.805 0 50 JKAA Cc1cc(C(F)(F)F)n(-c2ccc(NC(=O)NC(=O)c3ccc(Cl)c(Cl)c3)cc2)n1 12446090 SRJIKVGNEJSKKS-UHFFFAOYSA-N 457.239 5.468 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc3cccnc23)CC1 14879966 GKMMFMSAUYZTTF-SANMLTNESA-N 469.654 5.892 0 50 JKAA Cc1cccc(N[C@@H]([C@H](Nc2cccc(C)c2)n2nnc3ccccc32)n2nnc3ccccc32)c1 15771268 FDLQSOPQWQJNGW-VSGBNLITSA-N 474.572 5.714 0 50 JKAA O=C(C[C@@H]1c2ccccc2Sc2ccc(Cl)cc21)Nc1cccc(C(=O)N2CCOCC2)c1 16381730 LMZZIQRHSDSVAF-OAQYLSRUSA-N 479.001 5.438 0 50 JKAA CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1 20572728 SYMJIPPVCLRTQE-OALUTQOASA-N 459.681 5.505 0 50 JKAA Cc1cc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)nn1Cc1ccc(Cl)c(Cl)c1 20616387 YXXBDXOAEVVDNQ-UHFFFAOYSA-N 488.322 5.766 0 50 JKAA Brc1ccc(Oc2c(Br)cc(Br)cc2Br)cc1 34574483 BWCNKMFFUGBFGB-UHFFFAOYSA-N 485.795 6.529 0 50 JKAA biogenic O=C(CSc1nnc(-c2cccnc2)o1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229376240 QMDIUTJWTDDQSR-FFRNZRKMSA-N 487.541 5.233 0 50 JKAA CC[C@@H](CC[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@]12C)C(C)C 253497582 PBWOIPCULUXTNY-WAFCNOLASA-N 456.755 8.596 0 50 JKAA endogenous,in-man CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@H]32)C1 257350109 UTCNDDQZGMAJOY-ZPUNAQSASA-N 456.711 7.240 0 50 JKAA O=C(Nc1nnc(-c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)s1)c1cccc(F)c1 1857800619 KSFVRFDZYIAAIG-UHFFFAOYSA-N 487.965 5.224 0 50 JKAA COC(=O)C1(c2ccc(NC(=O)c3c(C)nn(-c4cccc(Cl)c4)c3C(F)F)cc2)CCC1 1875337044 QCBDIYSUUZEKJA-UHFFFAOYSA-N 473.907 5.619 0 50 JKAA Cc1ccc(COc2ccc(C[C@H](C)NC(=O)N[C@@H]3Cc4n[nH]cc4[C@@H](C(F)(F)F)C3)cc2)cc1 1875352174 WHZBYLGJGCGNIZ-NYDSKATKSA-N 486.538 5.188 0 50 JKAA CS(=O)(=O)Nc1ccc(-c2csc(Nc3ccc(OCc4ccccc4)cc3)n2)cc1 2325715279 GPSBJVQBEJOYJJ-UHFFFAOYSA-N 451.573 5.504 0 50 JKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cn(Cc2ccccc2)nn1 2325825600 WOEIXAZBZSHLHD-DEOSSOPVSA-N 479.367 5.088 0 50 JKAA O=C(Nc1cccc(C(=O)Nc2cccc(F)c2)c1)N[C@H]1CN(Cc2ccccc2)C2(CCCC2)C1 2325849841 BXJFALRLIRXVLG-AREMUKBSSA-N 486.591 5.787 0 50 JKAA Cc1cccc(Oc2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)c1C 635006 GCSVLEUJESKFKL-RAWLKHAVSA-N 471.556 6.492 0 50 JKAA Cc1sc2ncnc(SCC(=O)N3CCC(c4noc5ccc(F)cc45)CC3)c2c1C 937522 GOQNMKWIXYQCHS-UHFFFAOYSA-N 456.568 5.087 0 50 JKAA COc1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 972246 ZSPDIVVXNPAREH-UHFFFAOYSA-N 472.566 5.343 0 50 JKAA Cc1c(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cccc1-c1nc2ncccc2o1 1064826 BUBZVMTXLOHZSK-UHFFFAOYSA-N 464.308 7.017 0 50 JKAA COc1cc(C=O)ccc1OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 1170803 MZUBWWOKQHUPNF-UHFFFAOYSA-N 477.314 5.342 0 50 JKAA Cc1c(NC(=O)c2cccc3c(Br)cccc23)cccc1-c1nc2ccccc2o1 2081646 VXQPTHSHQGVEMK-UHFFFAOYSA-N 457.327 6.971 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 2687917 ZLZQTGPGCUPNJE-FBRRREGBSA-N 478.832 5.652 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCC(C)C)cc1 2851197 HNYJLHGOVWZKEE-UHFFFAOYSA-N 450.604 5.166 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1Cl 2983517 MESRGBURJIWPCK-UHFFFAOYSA-N 452.388 5.642 0 50 JKAA COc1cc(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccco3)C3CC3)CC2)ccc1F 12037179 JTDSMVVARPYUJI-AREMUKBSSA-N 476.592 5.555 0 50 JKAA COc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccccc2)ccc1OCc1ccccc1 12245741 MREFPRCLKAFBRF-MUUNZHRXSA-N 498.667 5.625 0 50 JKAA COc1cccc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)c1 12371564 QKEWIOHMTXZBIB-QHCPKHFHSA-N 494.776 6.251 0 50 JKAA Clc1ccc(OCCN2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2)cc1 12463977 PJVVJLGIXGGEIM-UHFFFAOYSA-N 485.440 5.866 0 50 JKAA O=C(c1cccc(N2CCCC2=O)c1)N(Cc1cccc(OC[C@@H]2CC=CCC2)c1)Cc1ccccn1 14987593 UYNNMDFOKSZRIX-XMMPIXPASA-N 495.623 5.786 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(C/C=C/c1ccco1)CC2 15072410 ILBQCIJKDIRFOH-NRWLJYDGSA-N 454.614 5.733 0 50 JKAA O=C(CCCSC1=N[C@H](C(F)(F)F)C[C@H](c2ccco2)N1)Nc1ccc(Cl)c(Cl)c1 18209825 KUGQPXBNFJCFFL-ZBFHGGJFSA-N 480.339 6.060 0 50 JKAA Cc1ccc(Cn2c(=N)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc32)cc1 19733011 JUSKTBCBJMYXCI-UHFFFAOYSA-N 483.656 6.462 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccc4c(c3)OCO4)nc12 20295516 WSNNQIKQNNVEMZ-UHFFFAOYSA-N 485.971 5.555 0 50 JKAA O=C(Nc1ccc(-n2ccnc2)c(Cl)c1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20615944 HTHQMPJPNNMOJB-UHFFFAOYSA-N 487.894 6.197 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)C3CCC(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)CC3)cc2)cc1 100619303 QNGZCVKHJVJROG-PIYMJTEYSA-N 470.569 5.092 0 50 JKAA NC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 113822849 UJAPQTJRMGFPQS-UHFFFAOYSA-N 468.794 5.428 0 50 JKAA C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 229709313 BSFZEHVOBUVXQL-CHWSQXEVSA-N 486.325 5.262 0 50 JKAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@@H](c1ccc(-c3ccc(C(=O)O)cc3)o1)CC(=O)O2 253399144 CPOPMUCYWHLVKW-OAQYLSRUSA-N 492.483 6.168 0 50 JKAA biogenic CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@@H]3[C@]2(C)C[C@H]1OC(C)=O 257349556 OXIWJSLKPDAMRJ-NTPZCPKRSA-N 488.753 7.581 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC=C(Cc5ccccc5)C[C@]4(C)[C@@H]3CC[C@]12C 257350559 YLFXVZMWSUYSKE-YVPSIIRNSA-N 460.790 9.887 0 50 JKAA CSCC[C@H](NC(=O)C[C@H](c1cccc2ccccc12)n1cccc1)c1nnc2ccccn12 263587115 CHTOQOGVEZDCPK-BJKOFHAPSA-N 469.614 5.274 0 50 JKAA O=C(c1cccs1)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)Cc1ccccn1 299791062 CKBHBZXYCVBIOQ-UHFFFAOYSA-N 458.539 5.293 0 50 JKAA Cc1ccc(S(=O)(=O)c2cc(OC(=O)c3ccccc3)ccc2OC(=O)c2ccccc2)cc1 828498 WCSBIXCIWBGBAZ-UHFFFAOYSA-N 472.518 5.266 0 50 JKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 1062994 DUGGTVQJLPTFKT-RUZDIDTESA-N 457.599 5.314 0 50 JKAA CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)NCc4ccccc4)c23)CO1 1068212 KBAVLCVKKVJCSR-QFIPXVFZSA-N 459.662 5.063 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)c(Cl)c3n2)cc1OC 1187461 UAAGZGVTXZCJOQ-UHFFFAOYSA-N 492.841 5.044 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)Oc4ccc5c(C)cc(=O)oc5c4)cc3)sc2c1 1787314 NNGLTGOLTBARSI-QGZVFWFLSA-N 470.550 6.093 0 50 JKAA O=P(Nc1ccc(Br)cc1)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 1859711 OKUVFLWIOQCFNX-UHFFFAOYSA-N 473.090 7.434 0 50 JKAA COc1ccccc1Oc1c(C)oc2cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O 2092319 LUGNPYCHQFJVSR-UHFFFAOYSA-N 492.480 5.147 0 50 JKAA biogenic Cc1ccc(-c2nn3c(C(=S)Nc4cccc(C)c4)c(-c4ccccc4)c4c3n2CCCC4)cc1 2192660 GMFQZKFAMUVBIK-UHFFFAOYSA-N 476.649 7.211 0 50 JKAA CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1 2529083 UGOMMVLRQDMAQQ-UHFFFAOYSA-N 476.729 10.496 0 50 JKAA in-vitro CCc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2)cc1 2838682 QERNEZZQLHAYKE-UHFFFAOYSA-N 482.531 6.246 0 50 JKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(SC)cc2)cc1 2915210 SPTCHXMXJLCVKD-RPBOFIJWSA-N 454.555 5.221 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl 2985750 KUNSQBYNXFXNIZ-UHFFFAOYSA-N 486.380 6.245 0 50 JKAA COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1ccc(OC(C)C)cc1)CC2 3006820 UGJWANKPQLSKMX-VWLOTQADSA-N 479.548 5.449 0 50 JKAA O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455299 MEQDIBOWUIPUSY-OAQYLSRUSA-N 486.252 5.629 0 50 JKAA COc1ccc(CN2C(=O)CC[C@@H]3CN(Cc4ccc(-c5ccccc5C)cc4)CC[C@@H]32)cc1OC 11813808 QMXUQMKFVWJUDN-IAPPQJPRSA-N 484.640 5.692 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(C(=O)CC2CCCC2)CC1 11838815 VSDYPXUQKWNSJS-XMMPIXPASA-N 456.627 5.389 0 50 JKAA C[C@@H](CNC(=O)c1ccc(-c2ccccc2)cc1)Oc1cccc(CN(C)Cc2ccoc2)c1 11868321 NXZMJBHRECFTOF-QFIPXVFZSA-N 454.570 5.776 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(C/C=C/c3ccccc3)CC2)c1 12248165 VGBWVJAVWNMWNY-JORPFSLRSA-N 490.673 5.440 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 12374973 QCCRYBGHQQBKEP-ILDINJLVSA-N 499.002 6.205 0 50 JKAA CCCCCCOc1cccc(NC(=O)c2cc3c(n(-c4ccccc4)c2=O)CCCC3=O)c1 12419776 ZULGGMNRDWWIFJ-UHFFFAOYSA-N 458.558 5.568 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 13320547 YQNKWDSMJOLDEM-UHFFFAOYSA-N 466.718 6.015 0 50 JKAA CCc1ccc(C2=NN(c3nc(-c4ccco4)cc(C(F)(F)F)n3)[C@](O)(C(F)(F)F)C2)cc1 13643042 SSEZHSYWOCUPCC-LJQANCHMSA-N 470.373 5.183 0 50 JKAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4ccccc4)CC3)ccc2o1 14966721 BGZXRHRNLFWJRB-UHFFFAOYSA-N 456.542 5.177 0 50 JKAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)CSc1ccc(Cl)cc1 16383809 HGNSWIUWKVQNCZ-UHFFFAOYSA-N 451.931 5.853 0 50 JKAA COc1ccc(C(=O)N2CCC(Oc3cccc(CN(C)Cc4cccs4)c3)CC2)cc1 19742967 SDTJIFGFQRAAQG-UHFFFAOYSA-N 450.604 5.072 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3C2CCCCC2)cc1OC 19913047 ANLXHXSYRAMLSX-RDPSFJRHSA-N 471.395 5.916 0 50 JKAA CCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 101360538 LRTZCLWIYGGFAP-KBJUPQRZSA-N 475.544 5.287 0 50 JKAA COc1ccccc1C1=NN(c2nc(-c3ccc(Cl)cc3)c3ccccc3n2)[C@H](c2cccs2)C1 170614221 WASHGFHLFDFURJ-DEOSSOPVSA-N 497.023 7.376 0 50 JKAA C[C@]12C(=O)[C@H]([C@@H](c3ccccc3)N[C@@H]1c1ccccc1)[C@H](c1ccccc1)N[C@@H]2c1ccccc1 208126839 CRZYYNZUSNTEQP-MOWFLYIVSA-N 458.605 6.350 0 50 JKAA O=C1c2ccccc2[C@@H](c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)N1CCCO 334162650 DTDVLDCKFRYWOU-DEOSSOPVSA-N 461.359 5.525 0 50 JKAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1nnc(-c2cc(F)cc(Br)c2)s1 1775975305 HARRNILDHPICKV-PWSUYJOCSA-N 465.175 5.636 0 50 JKAA CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12 1875302736 DZLMQRPGAWKBCQ-UHFFFAOYSA-N 498.567 5.726 0 50 JKAA COc1ccc(Nc2cc(NCc3cccc(CN(C)C(=O)OC(C)(C)C)c3)ncn2)c(OC)c1 1875356934 SIUMYBGQPLSBQL-UHFFFAOYSA-N 479.581 5.216 0 50 JKAA Cc1c(C(=O)Nc2ccc(Oc3cccc(-c4nn[nH]n4)c3)nc2)sc2ccc(Cl)cc12 2325871207 BTFKEJNDHTVPGW-UHFFFAOYSA-N 462.922 5.483 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4cccc(C)c4C)sc3n2)cc1 689417 ZNQXTZYORYYQJZ-UHFFFAOYSA-N 471.504 6.442 0 50 JKAA COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 786330 FBJMBXNSNPIYMZ-UHFFFAOYSA-N 498.530 5.616 0 50 JKAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1 1049277 QMSQTTRVKCDGIV-UHFFFAOYSA-N 499.592 5.012 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccccc3Cl)C2=O)cc1 1161485 MUOUDANQZBMHPR-UCQKPKSFSA-N 492.984 5.902 0 50 JKAA O=c1c2c3c(sc2nc(SCc2cccc(F)c2)n1-c1ccc(Cl)cc1)CCCC3 2195653 IHTIMBXTRHTLPG-UHFFFAOYSA-N 456.995 6.411 0 50 JKAA Cc1ccc(-c2nc(NC(=O)c3ccc(COc4ccc(Cl)cc4Cl)o3)sc2C)cc1C 2739327 WWFDXHGMLRFEDV-UHFFFAOYSA-N 487.408 7.466 0 50 JKAA CCc1c(C)sc(NC(=S)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c1C(=O)OC 2857190 QHWCXGFKPXHPPH-UHFFFAOYSA-N 470.494 5.340 0 50 JKAA CC(=O)Nc1ccc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 2868157 XCYIJQQEDYQXLK-UHFFFAOYSA-N 464.352 6.728 0 50 JKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)C(c1ccccc1)c1ccccc1 2879705 MXDFLXVIGHCLLT-UHFFFAOYSA-N 450.563 6.743 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3o2)cc1Cl 2950925 UILPTFWFLGRMQV-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA CCCC[C@H](C(=O)Nc1cccc(Cl)c1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2998649 MPYFNWONTQHHIB-MRXNPFEDSA-N 474.171 6.094 0 50 JKAA O=C(Nc1nonc1-c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl)c1ccccc1F 6457151 LFKWHEDAQZYJPC-UHFFFAOYSA-N 482.302 5.833 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1 8431375 JMKFNYZBEUAQTO-UHFFFAOYSA-N 457.961 5.526 0 50 JKAA CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 8595614 JMRPUDYJFCIUCJ-MHZLTWQESA-N 465.553 6.127 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(C(=O)OCC)cc3)o1)Nc1ccccc1-2 9601841 ZHZDEODKOMCCOM-HSZRJFAPSA-N 488.569 5.981 0 50 JKAA CC1(C)C[C@@H](NC2CCN(c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)CC2)CCO1 11787050 YUEUYBQNNYOQMK-QHCPKHFHSA-N 456.030 5.037 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1ccc3cccc(F)c3n1)CC2 12022196 WCCSPNRMISKHQT-SXOMAYOGSA-N 485.559 5.000 0 50 JKAA CCCCN(C)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccc3c(c1)OCO3)C2 12055291 JPPDVLOGIDZOBX-RUZDIDTESA-N 476.598 5.136 0 50 JKAA O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)C[C@H](O)[C@@H]1N1CCCCC1 13719916 GQGRDYWMOPRROR-XUSMOFMBSA-N 477.645 5.675 0 50 JKAA in-man O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(C/C=C/c1ccco1)CC2 15072407 ILBQCIJKDIRFOH-OWNNABMUSA-N 454.614 5.733 0 50 JKAA CN1CCc2c(sc3nc(SCc4cccc5ccccc45)n(-c4ccccc4)c(=O)c23)C1 19814792 KOFOOEFIBGACKY-UHFFFAOYSA-N 469.635 5.881 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c(Cl)c1 25577132 AFOVRNHWUQIOMV-AOYPEHQESA-N 479.794 8.042 0 50 JKAA COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC 40379917 WYVBISCFCHREDA-UHFFFAOYSA-N 467.658 5.236 0 50 JKAA in-vitro O=c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)no2)cn1Cc1cccc(Br)c1 216757795 FCMZEYLRIRBTEL-UHFFFAOYSA-N 491.263 5.880 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)cc1Cl 222248978 JIVWCXVJEPEHHK-XQVMISGQSA-N 451.953 6.072 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)c(Cl)c4)Oc4ccccc4[C@H]3C2)cc1OC 245255481 IQCWCJRRMCDPEN-YKSBVNFPSA-N 455.341 6.253 0 50 JKAA COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1 254439650 WHEJRHZMODLJHN-MBSDFSHPSA-N 492.568 5.627 0 50 JKAA biogenic C[C@H](CCC(=O)Nc1nccs1)[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 334161714 HCMMGPBPXPIOIX-UFUBKNEBSA-N 474.711 5.489 0 50 JKAA COc1cc(CN(CC(=O)O)C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2F)cc(OC)c1 1875345499 ZTXUJEUVSZOJAZ-UHFFFAOYSA-N 493.491 5.078 0 50 JKAA O=C(NC[C@@H](O)c1ccc(-c2ccccc2)cc1)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1 2325873514 KAVZKGSJQOUGSO-AREMUKBSSA-N 476.498 6.895 0 50 JKAA C[C@@H](Oc1ccccc1)C(=O)Nc1cccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c1 839402 BSRXJPQERFAYKZ-LJQANCHMSA-N 461.521 5.867 0 50 JKAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3n2)cc1 1175277 GMFHBLJRYPZJDA-UHFFFAOYSA-N 467.554 5.099 0 50 JKAA CCc1ccc(-c2c(C)sc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(=O)OC)cc1 2091079 ATPAAYLOYYPWAL-UHFFFAOYSA-N 460.555 6.288 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(SC)cc1)N(C(C)=O)c1ccccc1-2 2094533 UYJYVFYNZZHNRZ-QFIPXVFZSA-N 452.605 5.597 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccccc3c2=O)cc1 2260351 DFKMXWUUAITCPC-UHFFFAOYSA-N 499.514 5.534 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)c(Cl)c3n2)cc1 2262464 ZQVSIXWJIFATKL-UHFFFAOYSA-N 499.924 5.339 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1cc(Cl)sc1Cl 2280442 HJIBXMVEGAGLJE-UHFFFAOYSA-N 481.813 6.382 0 50 JKAA CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2sc3c(c2c1=O)CCCC3 2379290 NOGIQBMXOCKEMF-UHFFFAOYSA-N 475.639 5.755 0 50 JKAA C[C@@H](Sc1nnc(Cc2cccc3ccccc23)o1)C(=O)NC(c1ccccc1)c1ccccc1 3001011 YIMSWBPZKNXMEL-HXUWFJFHSA-N 479.605 6.200 0 50 JKAA O=c1c2ccccc2nc(CSc2ncnc3ccccc23)n1-c1cccc(C(F)(F)F)c1 3771803 BAIVPVRPBIJVCM-UHFFFAOYSA-N 464.472 5.640 0 50 JKAA CC[C@](C)(Nc1ccccc1)c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 12952904 VDSFWQWQNAURBC-AFBRKHSXSA-N 458.437 7.018 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2ccc(N(CC)CC)c(C)c2)cc(OCC)c1OCC 16391974 VKDGZYBSHZHMSC-UHFFFAOYSA-N 473.639 5.164 0 50 JKAA CCOC(=O)Cc1csc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)n1 16447693 HJFSFLAIHQUTTB-UHFFFAOYSA-N 490.610 5.104 0 50 JKAA CCCc1c(OC/C=C/COc2cccc(Sc3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O 43761420 OTPNIYJXFLDVQY-VOTSOKGWSA-N 492.593 6.411 0 50 JKAA COC(=O)c1ccc(-n2c(/C=C/c3cccc(Br)c3)nc3ccccc3c2=O)cc1 96878890 BXZVIARIZMKEAO-NTEUORMPSA-N 461.315 5.105 0 50 JKAA CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)c1 101024962 DBUWPYDSLYIBCA-SRPPIYJJSA-N 473.572 5.930 0 50 JKAA CCc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1 239248030 XXAASYXVLIWCKO-MOYUQDPVSA-N 495.406 5.213 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2cccc(O)c2)C(=O)[C@@H]13 239328986 JZCAMJGYCFMTGT-ZYOIFCCSSA-N 491.628 5.407 0 50 JKAA biogenic CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1ccccc1N1CCN(c3cccc(Cl)c3)C[C@H]12 248031510 PNLMRLOKUZEJAQ-XCZPVHLTSA-N 471.004 5.309 0 50 JKAA CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3C[C@H](O)[C@@]2(O)C1 257347837 VOKRVQWGBJYQCH-LIENWKSCSA-N 462.715 6.125 0 50 JKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3CC(=O)N(c4ccc(C)cc4C)C3)n2)cc1 1857799762 ZWKRIYXHPACJRT-FQEVSTJZSA-N 482.540 5.021 0 50 JKAA O=C(Nc1ccc(SCc2cccnc2)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 1875254215 KWKPQDQRFYUTHQ-UHFFFAOYSA-N 462.578 6.479 0 50 JKAA COc1cc(-c2nc(-c3ccc(SC)cc3)nn2[C@H]2CCCN(C(=O)OC(C)(C)C)CC2)[nH]n1 1875347361 MDHTYWGURXHNIH-KRWDZBQOSA-N 484.626 5.028 0 50 JKAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NCc1c(C(=O)O)sc2ccsc12 2325853424 PDQFHPVBTPTWCY-UHFFFAOYSA-N 494.425 5.629 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1Cl 1066874 ZBSABZQVUIWLMI-HSZRJFAPSA-N 470.750 5.110 0 50 JKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2CC)cc1 1122574 FSNRMSVQOMHLRN-HNNXBMFYSA-N 478.540 5.750 0 50 JKAA CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 1128372 URECVAKCQOVBAK-FDDCHVKYSA-N 454.617 5.236 0 50 JKAA CCOc1cccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2ccc(C)cc2)c1 2086004 PRWQEYLIWFNDCK-JOCHJYFZSA-N 484.337 5.769 0 50 JKAA Cc1ccc(Sc2c(C)nn(S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2C)cc1 2690585 ZQPDAINSSGOTJR-UHFFFAOYSA-N 484.731 7.567 0 50 JKAA O=C(Nc1cccc(Cl)c1Cl)c1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 2742518 YBQQPYHRMQUVBD-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(OC)c1 2836494 YIXCNEACUOGRNH-UHFFFAOYSA-N 454.596 5.048 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)c(C)c4)ccc3o2)cc1Cl 2979055 SIOBCIZORZLCOX-UHFFFAOYSA-N 465.962 5.900 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccccc2C(F)(F)F)C1 2991384 UKSQKFQRBFZICP-ZDUSSCGKSA-N 496.551 5.974 0 50 JKAA C[C@H](Sc1nc2c(n1C(=O)c1ccc(OC(F)F)cc1)CCCC2)C(=O)c1ccc(Cl)cc1 4528779 HNCMCVBLOUKKDV-AWEZNQCLSA-N 490.959 6.069 0 50 JKAA O=C(CSc1nc2c(n1C(=O)c1ccc(OC(F)F)cc1)CCC2)c1ccc(Cl)cc1 5401729 HRNGAEHFZJOAEG-UHFFFAOYSA-N 462.905 5.290 0 50 JKAA COc1ccc(-n2c(/C=C/c3cn(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)cc1 8431497 HZOTWSUAJSILSF-HMMYKYKNSA-N 483.571 6.568 0 50 JKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 8438006 ZGUAWVAZLZEEOG-UHFFFAOYSA-N 461.949 6.608 0 50 JKAA O=S(=O)(c1ccccc1)N(C[C@@H](O)CN(C1CCCCC1)C1CCCCC1)c1ccccc1 9075378 QCJDJAYMGZOLOV-SANMLTNESA-N 470.679 5.210 0 50 JKAA Cc1c(C)n(Cc2cccnc2)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12 9340649 YZMUCKRIUVZEGR-UHFFFAOYSA-N 457.588 5.041 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 11908820 PENIDOQWQWCUEN-SANMLTNESA-N 474.630 5.188 0 50 JKAA O=C(CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCCc1c[nH]c2ccccc12 11998876 LVXVUXIFLZROJJ-PMERELPUSA-N 465.597 5.165 0 50 JKAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N(C)CC[C@H]3CCCCO3)c2n1Cc1ccccc1 12240725 SQZYDWKGBDTPKP-HSZRJFAPSA-N 476.621 5.019 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1 12380878 YWUHYYKIRWRLPW-CQSZACIVSA-N 465.358 5.200 0 50 JKAA CN(C)S(=O)(=O)c1cc(C(=O)NC[C@H](c2ccccc2)C2CCCCC2)c(Cl)cc1Cl 12413977 LQWOGZBFRJRFCQ-LJQANCHMSA-N 483.461 5.338 0 50 JKAA COc1ccc(CN(C(=O)[C@@H](C)c2n[nH]c(=O)c3ccccc23)C2CC2)cc1OC1CCCCCC1 15007312 LHDSONKJWJSQQJ-IBGZPJMESA-N 489.616 5.328 0 50 JKAA CCc1cc(Br)ccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 16114990 VQNJHVFBMJDRGY-ULBZPVTCSA-N 458.355 5.408 0 50 JKAA CCOc1ccccc1-n1c(CN2CCC(Cc3ccccc3)CC2)nc2ccccc2c1=O 16361433 WCDFZGZZBFQTCT-UHFFFAOYSA-N 453.586 5.239 0 50 JKAA Cc1ccc(C)c(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3cccc(C)c3n2)c1 20357327 JVLKFHPTEAOFSC-UHFFFAOYSA-N 453.561 5.929 0 50 JKAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 25559642 JEANYBVSWQLFBP-CYBMUJFWSA-N 465.661 5.673 0 50 JKAA CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]1(C)CC3 43756679 VARRUGKCHMYWET-JCGCIORQSA-N 470.782 9.130 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 85541126 OXVUXGFZHDKYLS-PZIFESIKSA-N 488.709 5.175 0 50 JKAA biogenic,in-vitro CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)c(OC)c2)cc1 248379133 LUWKGAYHCNYDLQ-NVQXNPDNSA-N 464.949 5.998 0 50 JKAA O=C(NCc1ccc(OCc2ccccc2F)cc1)c1cc(-c2ccc3c(c2)CCCC3)on1 828228696 AEAHRMITPOKQRD-UHFFFAOYSA-N 456.517 5.869 0 50 JKAA CC1(C)CC[C@@]2(C(=O)O)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]2C1 1772820127 RWNHLTKFBKYDOJ-PJPWHEBGSA-N 488.709 5.177 0 50 JKAA CCn1ncc2c(C(=O)Nc3nnc(-c4c(F)cccc4F)s3)cc(-c3ccccc3)nc21 1776004907 QRVYFFVIKLUEJB-UHFFFAOYSA-N 462.485 5.167 0 50 JKAA CS(=O)(=O)Nc1ccc(NC(=O)N2CC=C(c3ccccc3C(F)(F)F)CC2)cc1Cl 1875357995 FCNJQDVPVPIFCE-UHFFFAOYSA-N 473.904 5.052 0 50 JKAA Oc1nc(C2CC2)nc2c1CN(c1nc(-c3cccs3)nc3scc(-c4ccccc4)c13)C2 2325861966 DQAWVWQYVLXLEX-UHFFFAOYSA-N 469.595 5.980 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3cccs3)cc12 633130 SYCXORVCMUELPL-UHFFFAOYSA-N 455.333 5.233 0 50 JKAA Clc1ccc([C@H]2C[C@H](c3ccc(I)cc3)Nc3ncnn32)c(Cl)c1 633973 BUEMMNABSZLGJH-HZPDHXFCSA-N 471.129 5.336 0 50 JKAA O=C(COc1ccc(C(=O)NCc2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1 937247 ZWSMORCBZHBCQY-UHFFFAOYSA-N 452.510 5.426 0 50 JKAA COC(=O)c1ccc(N(C(=O)C2CCCCC2)c2nc(-c3ccc(OC)cc3)c(C)s2)cc1 1140704 GPCXXDCUGDIBNM-UHFFFAOYSA-N 464.587 6.159 0 50 JKAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)c1ccccc1 1145587 IHYQFLQETYDJBG-UHFFFAOYSA-N 482.911 5.577 0 50 JKAA O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)Nc1nc(-c2ccccc2)cs1 1161356 OACQAIYRBDVBNC-UHFFFAOYSA-N 474.567 5.656 0 50 JKAA O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1ccc(Cl)cc1 1169134 FEPNNJJJOJUOLM-UHFFFAOYSA-N 457.946 5.354 0 50 JKAA O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2ncnc3sc(-c4ccccc4)cc23)C1=O 1802721 GYMGNWPNRZBXAH-FQEVSTJZSA-N 494.041 6.325 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2 2066642 CXVCHVASPISQIR-UHFFFAOYSA-N 460.599 5.313 0 50 JKAA biogenic COc1cccc(OCCCOc2ccc(/C=C3/N=C(c4ccc(Cl)cc4)OC3=O)cc2OC)c1 2822264 ZZHCIIGKBJXTDG-HZHRSRAPSA-N 493.943 5.550 0 50 JKAA S=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnn(Cc2ccc(Br)cc2)c1 2857725 QTFVHWYOMXYCCT-UHFFFAOYSA-N 456.196 5.810 0 50 JKAA Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)N1CCN(C(=O)c2ccco2)CC1 2868194 MOLXHSXPYAGYOZ-UHFFFAOYSA-N 459.933 5.055 0 50 JKAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)cc1 9434813 PAAISWFAYUWXLD-UHFFFAOYSA-N 464.591 5.358 0 50 JKAA CN(Cc1nc(-c2ccccc2)cs1)C(=O)c1ccc(-n2cc(NC(=O)c3ccoc3)cn2)cc1 12190057 WAWVIMQPGVGFAI-UHFFFAOYSA-N 483.553 5.113 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C[C@@H](C)Cc2ccc3c(c2)OCO3)C1 12211390 JZLXKIVUIFRQGM-SIKLNZKXSA-N 476.646 5.259 0 50 JKAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14753601 LCNVLBQHLQPMRZ-HXUWFJFHSA-N 492.620 5.031 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(C2Cc3ccccc3C2)CC1 14963837 GYTIBLUGHYNVRS-MHZLTWQESA-N 462.634 5.450 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@H](C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1 15446431 WPCUPMFUJBWUFE-KOSHJBKYSA-N 494.588 5.016 0 50 JKAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 15800452 IGASRKHQDOHIRH-APSNUPSMSA-N 457.766 5.763 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccc(Cl)c(C)c3n2)cc1 16392323 BAZJGBRFKQEOGW-UHFFFAOYSA-N 465.962 5.072 0 50 JKAA COc1ccc(Br)cc1/C=C/c1nc2ccccc2c(=O)n1CCc1ccccc1 16400148 BWZUCBZXOKMHSE-SDNWHVSQSA-N 461.359 5.581 0 50 JKAA CCN(CC)C(=O)[C@@H]1C[C@@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc(Cl)c1 32537333 QLHSNYYEKVYUPZ-IZLXSDGUSA-N 476.064 5.608 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3ccon3)ccc2c1NC(=O)c1cccc(C)c1C 55154775 FKYPQNGYOSSSLG-MRXNPFEDSA-N 478.574 5.133 0 50 JKAA C[C@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccccc1 101034333 POKHPFXYRUQYKO-ZPZUNKDASA-N 461.311 5.224 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3OC)C2)c1 170615666 QXLHMOOQWABGNO-LJQANCHMSA-N 485.334 5.059 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@@]6(CC[C@@H](C)CO6)[C@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 253501002 CZCROZIJKBXZDP-STLZTSIRSA-N 456.667 6.285 0 50 JKAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(SC)cc2)cc1OC 263586875 ZFLRHFSSLDIJRQ-KRWDZBQOSA-N 490.533 5.346 0 50 JKAA biogenic CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]6(CC[C@H](C)CN6C(C)=O)[C@@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 1857524447 CUIHFVBXGFUGAP-IXYLMMBBSA-N 497.720 6.117 0 50 JKAA CC(=O)NC[C@@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 1857524660 CNHACNVJEKRLHF-CTQNYCJRSA-N 455.683 5.761 0 50 JKAA FC(F)(F)[C@@H]1CCC[C@H](Cc2nc(-c3nccs3)nn2-c2cc(Cl)cc(Cl)c2)O1 1875349118 NICMHQFLLHCGEE-KGLIPLIRSA-N 463.312 5.740 0 50 JKAA O[C@@H](CNc1ccc2ccn(Cc3ccccc3Cl)c2c1)Cn1c2ccccc2c2ccccc21 1875353124 XFSXROQASUPBMI-DEOSSOPVSA-N 480.011 6.924 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc(C(=O)N2CCCCCC2)c1C 629314 LWFDNKILMHTYDH-UHFFFAOYSA-N 493.423 5.264 0 50 JKAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c(C)c1 836776 CZORSUPTHQRDCU-MRXNPFEDSA-N 465.233 5.370 0 50 JKAA Cc1ccccc1Cn1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)cn1 884571 FHQBFFIBVPGUAV-UNMCSNQZSA-N 480.494 5.349 0 50 JKAA COCc1cc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)ccc1OC 986112 BKRSCWITVJJBRB-AREMUKBSSA-N 471.582 5.469 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccc(C)cc2)cc1 1062966 SWVPMJWVEXHOGS-UHFFFAOYSA-N 474.582 5.381 0 50 JKAA CC[C@@H](Sc1nnc(NC(=O)c2ccccc2Cl)s1)C(=O)Nc1c(C)cccc1C 1112771 UKAQSDOMPKOLQD-MRXNPFEDSA-N 461.012 5.570 0 50 JKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 1143080 PTYHHILIVYURLH-UHFFFAOYSA-N 489.719 5.612 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)COc4ccccc4Br)cc3)sc2c1 1768760 YBHHZSSSQUAQIF-UHFFFAOYSA-N 453.361 6.052 0 50 JKAA Brc1ccc(OCc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)o2)cc1 2786259 NKODCXSLXUONDQ-UHFFFAOYSA-N 467.348 5.429 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cccc1-c1nc2ccccc2o1 2828361 KDLZECISPSEPBW-UHFFFAOYSA-N 463.562 6.597 0 50 JKAA O=C(Nc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1Cl)c1ccc(Cl)cc1Cl 2835716 QDEZVGBCJLQUDD-UHFFFAOYSA-N 488.585 7.458 0 50 JKAA Cc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 2861928 BNIBAJAEDVVHGH-QFIPXVFZSA-N 494.772 6.263 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(C(C)C)cc2)cc1 2979936 RRIPQJHZOOYFNJ-UHFFFAOYSA-N 490.547 5.971 0 50 JKAA Cc1c2cccc1CSCc1c(C)c(c(Br)c(C)c1Br)CSC2 3131318 HSZVLSPOWVQUEX-UHFFFAOYSA-N 472.311 7.317 0 50 JKAA CCOc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1Cl 8666879 FVSMZXPZIKTWEG-UHFFFAOYSA-N 477.226 5.594 0 50 JKAA COc1ccc(C(=O)CSC2=N/C(=C/c3ccc(F)cc3)C(=O)N2c2ccccc2)cc1OC 8765907 JEUVLXPHGOYBPP-KGENOOAVSA-N 476.529 5.203 0 50 JKAA COc1ccccc1OCC(=O)Nc1nc(-c2cccs2)c(NC(=O)c2ccccc2)s1 8914446 LYEADKKMZHUKFP-UHFFFAOYSA-N 465.556 5.150 0 50 JKAA Cc1ccc(C(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@@H]3CCOC3)C2)s1 11998494 HDYIQIOLGJOZOI-HXUWFJFHSA-N 463.599 5.482 0 50 JKAA CC[C@H](COC)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 14976118 FVGYKLBZZDKXAN-DYESRHJHSA-N 489.062 5.405 0 50 JKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2csc(C(C)=O)c2)CC1 15072167 QBZFJABFXGCJEE-UHFFFAOYSA-N 453.526 5.358 0 50 JKAA Clc1ccc(CN2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1Cl 54290421 DESVZHUPKPPKIJ-UHFFFAOYSA-N 455.414 5.987 0 50 JKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 245227087 YUEJZPXZJDFDFS-CDORBJOZSA-N 465.980 6.380 0 50 JKAA C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4CCC[C@H](O)[C@]4(C)[C@@H]3CC[C@@]12C 253502448 YTKFJFURRMATBD-OKIWNWSTSA-N 494.763 9.084 0 50 JKAA O=C(Nc1cccc(Oc2cnccn2)c1)[C@@H]1CCC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1 302932082 DLHAURSSYDXGKT-NAKRPHOHSA-N 478.552 5.388 0 50 JKAA C[C@@H]1CCc2c(sc3nc(CCC(=O)O[C@H](c4ccncc4)c4ccc(F)cc4)nc(O)c23)C1 728415540 ZTLJNRWUNFJYHP-MYYSRTQBSA-N 477.561 5.321 0 50 JKAA CCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc3ccccc3c2)cc1 823426679 LLJBGLBTUKATAK-UHFFFAOYSA-N 463.606 6.735 0 50 JKAA O=C(Nc1ccccc1)Nc1ccc(OCc2ncc(-c3cccc(Br)c3)o2)cc1 1875353227 NGBBBMHFFJMZJJ-UHFFFAOYSA-N 464.319 6.327 0 50 JKAA COc1ccc(CCc2cccc(-c3ccc4c(c3)OCO4)c2Oc2ccccc2)c(OC)c1 1875376028 MDIBPYJNJIMSMB-UHFFFAOYSA-N 454.522 6.677 0 50 JKAA CC(C)c1ccc(Oc2ccc(-c3nc(-c4ccccc4)c(NC(=O)c4ccccc4)s3)cc2)cc1 2050024836 CINBMUIZYYIGCH-UHFFFAOYSA-N 490.628 8.645 0 50 JKAA Cc1ccc(S(=O)(=O)N(C)C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 624062 KGTZKKRPJASCAM-SFHVURJKSA-N 477.413 5.091 0 50 JKAA O=C(NCc1cccs1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 866831 XUBJJNOXEDIONN-GDBMZVCRSA-N 475.323 5.842 0 50 JKAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3N2)c1 883982 LBYMIGBDRBYDEB-MSOLQXFVSA-N 450.848 5.458 0 50 JKAA O=C(COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)NC1CCCCC1 935802 ZYHDDWQJRBUCCN-UHFFFAOYSA-N 472.335 5.176 0 50 JKAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 1172552 DEVJYBUYTIVWHF-UHFFFAOYSA-N 468.884 5.193 0 50 JKAA COc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccccc4)n3-c3ccccc3)sc2c1 2083269 SDCXVZIIEDCSKV-UHFFFAOYSA-N 492.025 6.786 0 50 JKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1ncn[nH]1 2266307 DRKAOIKMLUGDLX-UHFFFAOYSA-N 450.636 5.097 0 50 JKAA COc1ccc(C(=O)[C@H](OC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)c2ccccc2)cc1 2329202 XCKHMKMFGMOWSN-WJOKGBTCSA-N 493.559 6.308 0 50 JKAA CCCc1ccc([C@@H](C)NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 2770164 XCLVDLABSRFNKP-MRXNPFEDSA-N 464.516 5.786 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)c3ccccc3n2)s1 2867703 CLAMVQNZEPGPBK-UHFFFAOYSA-N 455.583 6.014 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2C)c1 2985543 DCAARQSUAZGIAL-UHFFFAOYSA-N 459.575 5.035 0 50 JKAA O=C1N(Cc2cccc3ccccc23)c2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 3995546 WMDSTTLQHFWWSP-UHFFFAOYSA-N 457.529 6.132 0 50 JKAA Oc1nc2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 4175630 YVUQSNJEYSNKRX-UHFFFAOYSA-N 461.556 6.269 0 50 JKAA biogenic,fda C[C@@H](Cc1cncs1)NC1CCN(c2cccc(NC(=O)CCCc3ccccc3)c2)CC1 11790722 IWZBOTLFLSWLRM-NRFANRHFSA-N 462.663 5.294 0 50 JKAA COC(=O)c1sc2nc(CN(C)Cc3ccco3)ccc2c1NC(=O)c1ccc(C)cc1C 11912406 FPUDOPPGQQJTBW-UHFFFAOYSA-N 463.559 5.177 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3N2)cc1 12420619 GTXZOEICCVMQNJ-QSYUZENCSA-N 488.554 5.498 0 50 JKAA O=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)NCc1cccs1 14991719 PXNLUDADSZBSOG-UHFFFAOYSA-N 478.639 5.157 0 50 JKAA COc1cccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1 14997234 SADOZZRDJVGCJU-RUZDIDTESA-N 466.622 5.491 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)NCc1ccc2ncccc2c1 19739714 LBIMQOFFIVODLW-MHZLTWQESA-N 455.533 5.016 0 50 JKAA CC(C)c1cc(C(=O)N2CCOCC2)c(NC(=O)c2cccc(Oc3ccccc3)c2)s1 20446115 ZQDPEYUTWOPCDJ-UHFFFAOYSA-N 450.560 5.389 0 50 JKAA COc1cccc([C@@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)Nc2cccc(C(F)(F)F)c2)c1 20606184 LLTNKOUZEUQGPL-RUZDIDTESA-N 495.501 6.384 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21 20615153 PCTNUTBPBIDXBI-UHFFFAOYSA-N 483.584 6.247 0 50 JKAA Cc1cc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)nn1Cc1c(Cl)cccc1Cl 20616383 XPKPQQDHXJJSNC-UHFFFAOYSA-N 488.322 5.766 0 50 JKAA CC(C)c1ccc(Nc2cnn([C@@]34C[C@H]5C[C@H](C[C@@](CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 1775953540 AGNLDINYOVKOJX-MRVQZKLTSA-N 455.986 5.534 0 50 JKAA CCOC(=O)Nc1sc(-c2ccc(OCc3ccccc3F)c(OC)c2)nc1-c1ccc(C)cc1 1857799220 RMKKCQZCGKFRTP-UHFFFAOYSA-N 492.572 7.081 0 50 JKAA Cc1ccc(Oc2ccc(Cl)cc2CNC(=O)[C@@]2(C(F)(F)F)CC3CCC2CC3)cc1C 1875343535 MKXNNFKJRIXJFT-VWLBVBLESA-N 465.943 7.124 0 50 JKAA O=C(NCc1ccc(-c2nc3ccccc3s2)o1)NCc1nc(-c2ccc(Cl)cc2)no1 1875353509 VROFKTUPZHRPFK-UHFFFAOYSA-N 465.922 5.259 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(C)cc3)on2)cc1 2050024775 MMIDWMHOFWKBFW-UHFFFAOYSA-N 464.525 5.441 0 50 JKAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 684360 ZJERAMRCANKFSJ-DEOSSOPVSA-N 492.988 6.317 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2-c2ccc(Cl)cc2)cc1 949954 WUERWNYMICLGQM-UHFFFAOYSA-N 494.020 5.393 0 50 JKAA CSc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1 1079755 VEAVEGKUPMNALI-RUZDIDTESA-N 454.599 6.303 0 50 JKAA CN(c1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1)S(=O)(=O)c1ccccc1 1150691 ZRUSNJQRERTLFQ-UHFFFAOYSA-N 488.634 6.056 0 50 JKAA O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccc2c(c1)OCCO2 1176734 VJUNKYBQJBUIEV-UHFFFAOYSA-N 451.276 5.281 0 50 JKAA COc1cccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c1 1209985 YXMAUQZUAYHCHI-UHFFFAOYSA-N 470.266 5.360 0 50 JKAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cc(Cl)c(Cl)cc1Cl 1220430 RZYWXJYESIECLI-UHFFFAOYSA-N 483.804 5.476 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1 1253828 XYXBGUCCFSYSPR-UHFFFAOYSA-N 480.391 5.131 0 50 JKAA O=c1oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2cc1-c1nc2ccccc2s1 1799114 AGHCPXJRRUFADU-UHFFFAOYSA-N 454.334 6.956 0 50 JKAA biogenic O=C(Nc1c(Br)cc(Br)cc1Br)c1ccc(Cl)cc1 2161997 FIMRARJCBSLYBK-UHFFFAOYSA-N 468.370 5.880 0 50 JKAA O=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1-c1ccc(Br)cc1 2259930 KBSABTQNQBABBF-UHFFFAOYSA-N 475.770 6.233 0 50 JKAA C[C@@H]1CCc2c(sc3nc(SCC(=O)NC(c4ccccc4)c4ccccc4)nc(N)c23)C1 2329819 ZNHFBFMXPAAVRW-MRXNPFEDSA-N 474.655 5.396 0 50 JKAA Cc1c(Sc2nnc(-c3cccs3)n2-c2ccc(F)cc2)c(=O)[nH]c2cc3c(cc12)OCO3 2402300 DXCLEPYAQBGITH-UHFFFAOYSA-N 478.530 5.165 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H](CC)OC(=O)c2cc(C)nc3ccccc23)sc2c1CCCC2 2784989 FRTPQKTXVPHYJN-HXUWFJFHSA-N 480.586 5.234 0 50 JKAA COc1cccc(-c2cc(C(=O)Nc3ccccc3I)c3ccccc3n2)c1 2867731 JDMZBQHSFQJAOV-UHFFFAOYSA-N 480.305 5.767 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccc(F)c(Cl)c1 2887277 FXEGTWSZZBBFNS-UHFFFAOYSA-N 478.998 5.176 0 50 JKAA O=C(Nc1cccc(OC(=O)c2ccc(-c3ccccc3)cc2)c1)c1ccc(-c2ccccc2)cc1 2937724 WZETXARXTAIMQW-UHFFFAOYSA-N 469.540 7.492 0 50 JKAA O=c1[nH]c(-c2cc(Cl)cc(Cl)c2OCc2ccccc2)nc2sc3c(c12)CCCC3 2983716 LTKAPQJQKQBLPA-UHFFFAOYSA-N 457.382 6.416 0 50 JKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1cccc2ccccc12 2998413 CHMZEDVKJHGSTM-UHFFFAOYSA-N 474.010 6.897 0 50 JKAA c1ccc(C2=NN(c3nc(-c4ccc(-c5ccccc5)cc4)cs3)[C@H](c3ccccc3)C2)cc1 3997845 QWVNRBUZRXAQCA-LJAQVGFWSA-N 457.602 7.833 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccc(C)s3)CC2)c1 12185034 AGZGACPMXXKKKL-QFIPXVFZSA-N 484.691 5.297 0 50 JKAA Cc1[nH]c2ccc(C(=O)NC[C@H](C)Oc3cccc(CN(C)Cc4cccs4)c3)cc2c1C 15067094 KOQJUAMAFAFERG-SFHVURJKSA-N 461.631 5.676 0 50 JKAA Cc1ccn(CCC(=O)N2CCOc3c(cc(-c4cccs4)cc3O[C@H]3CCc4ccccc43)C2)n1 19228383 ITBDBKQMWVMQKQ-VWLOTQADSA-N 499.636 5.798 0 50 JKAA Clc1ccc2c(c1)C1=C([C@@H](c3ccccc3Cl)O2)[C@@H](c2ccccc2Cl)N2N=CNC2=N1 25575365 XEKPODRVPIHVCP-DHIUTWEWSA-N 481.770 6.451 0 50 JKAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 100460507 ADEPRFZLQPIRSB-XCBLRWGCSA-N 477.560 5.411 0 50 JKAA COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 101340375 QWHCTKJGSFEBNJ-WPUBFDFZSA-N 493.559 5.136 0 50 JKAA CCCC[C@H]1CC[C@H](c2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1 252243804 LCOGJPXBBIRCAF-ZYOYUEBYSA-N 466.750 9.469 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@H]32)C1 257357187 MOCXVMUOQCSGGF-QYWCBMRQSA-N 458.727 7.464 0 50 JKAA CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H](C)/C=C/[C@@H](C)C(C)C)CC[C@@H]4[C@H]3CC(=O)[C@@]2(O)C1 257357627 PCJXVBZMVCVQGW-XOBIKXQZSA-N 472.710 6.355 0 50 JKAA Cn1cnc2cc(CNC(=O)N3CCC[C@@]4(CCN(Cc5ccc(Cl)c(Cl)c5)C4)C3)ccc21 1875302366 MTDFKTFJZQTYGN-VWLOTQADSA-N 486.447 5.078 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc3cc(C)c(Cl)cc3c2C)cc1 2050025181 YFCBXHZMXTWEBL-UHFFFAOYSA-N 499.998 6.884 0 50 JKAA CCC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)N[C@@H](C)c3cn(-c4cccc(F)n4)nn3)c2C1 2325853492 QYNHONGVVBCLRE-ZWKOTPCHSA-N 486.595 5.382 0 50 JKAA COC(=O)c1c(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)sc2c1CC[C@H](C)C2 689186 CYDXHRONAHLDKN-JTQLQIEISA-N 497.466 5.640 0 50 JKAA Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)nc2c1 724757 ZCCRQHBPNVWNBM-UHFFFAOYSA-N 493.972 5.663 0 50 JKAA COc1ccc(C(=O)COC(=O)[C@@H]2CC=CC[C@@H]2C(=O)N(c2ccccc2)c2ccccc2)cc1 990628 SVYCWBZUCCVBCO-IZZNHLLZSA-N 469.537 5.368 0 50 JKAA CC[C@H](Sc1nnc(Cc2cccc3ccccc23)n1CC)C(=O)Nc1ccc(C(C)=O)cc1 1114870 IENOMLONXHQAEV-DEOSSOPVSA-N 472.614 5.754 0 50 JKAA CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccncc1 1139987 VQJDLPUNZYWBSH-UHFFFAOYSA-N 469.920 5.399 0 50 JKAA CC(=O)N(C)c1ccc(OC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 1157518 QRMUANGBMQEDNU-IBGZPJMESA-N 457.357 5.524 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2cc(C)ccc2C)cc1 1174160 UIWJDDMHUNVLRT-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 1214994 FMFYXPDBOLIZMO-WBVHZDCISA-N 455.267 6.103 0 50 JKAA O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1 2025867 UVIPLXMDKCRGQQ-UHFFFAOYSA-N 467.352 5.717 0 50 JKAA Cc1ccc(NC(=O)Oc2ccc(Cl)cc2C)cc1NC(=O)Oc1ccc(Cl)cc1C 2142470 ZDBMJNJWVBSBMA-UHFFFAOYSA-N 459.329 7.140 0 50 JKAA C[C@@H](OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12)C(=O)c1ccccc1 2312883 WBGICBOOSJDGKG-OAHLLOKOSA-N 494.772 6.746 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2377759 WQNQYTATUBIQIO-UHFFFAOYSA-N 475.589 6.355 0 50 JKAA CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 2852085 QLMZNBAKKBIGIA-UHFFFAOYSA-N 463.386 6.383 0 50 JKAA COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(Br)cc4)cc3)CCCC2)cc1 2859272 XDYOLTAQTOYSRX-UHFFFAOYSA-N 493.401 6.161 0 50 JKAA CSc1nc2sc3c(c2c2nnc(SCc4ccc(OC(C)C)cc4)n12)CC(C)(C)OC3 2861631 JQYNIBPFAGCKKG-UHFFFAOYSA-N 486.688 5.992 0 50 JKAA C[C@H]1CCCCN1c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 2881692 ZHCJLULBPBQRPT-ZDUSSCGKSA-N 454.739 5.576 0 50 JKAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2C)c1 2882911 ZTERYJRVCJZSHN-UHFFFAOYSA-N 460.665 5.208 0 50 JKAA aggregator CCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(Br)cc3)o1)Nc1ccccc1-2 2911508 KSHHGDTYWGBQEL-NRFANRHFSA-N 495.402 6.566 0 50 JKAA O=C(Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1)c1sc2ccccc2c1Cl 2968582 KNSQGRHGNWZJQF-UHFFFAOYSA-N 455.322 6.974 0 50 JKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(Br)cc1Cl 3085966 PSMFEWMFOZFUSM-UHFFFAOYSA-N 492.367 6.667 0 50 JKAA O=C(Nc1ccccc1-c1ccccc1)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 3143010 KYKPPSUGZNEIHK-UHFFFAOYSA-N 468.556 7.525 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)CCO3)CC1 12281484 KGZGORPJJRVIIY-VWLOTQADSA-N 478.633 5.418 0 50 JKAA C=CCCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccsc2)C1 15004376 ALACIOGIMXKDIF-UHFFFAOYSA-N 453.991 6.335 0 50 JKAA COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1F 15010864 PWRMMZYJNXPEAA-QRVIBDJDSA-N 467.493 5.789 0 50 JKAA Cc1ccc(/C=C2\SC(=O)N(CCC(=O)N3c4ccccc4Sc4ccccc43)C2=O)cc1 16661691 CVKUPWMQRDPSDM-KQWNVCNZSA-N 472.591 6.251 0 50 JKAA O=C1NC(=O)/C(=C\c2cc(Br)c(OCc3ccccc3)c(Br)c2)S1 25586569 HAIHJSUUZLIYHU-RIYZIHGNSA-N 469.154 5.115 0 50 JKAA Clc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)n2)cc1Cl 39959710 MVLUWSHXQAYDTN-HXUWFJFHSA-N 456.423 7.534 0 50 JKAA COC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)c1ccccc1 97756894 SUVBSPNTUJPMME-LJAQVGFWSA-N 477.560 5.899 0 50 JKAA CCOc1cccc2c1O[C@@H](c1ccc(C(=O)OC)cc1)N1N=C(c3cccc(OC)c3)C[C@@H]21 169685703 ZEYUXIUTLKEMRU-OZXSUGGESA-N 458.514 5.123 0 50 JKAA O=C(c1ccco1)N1N=C(c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)C[C@@H]1c1ccco1 170618896 RNHKIXORODNEHT-OAQYLSRUSA-N 495.944 5.318 0 50 JKAA O=C1N[C@H](N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)S/C1=C/c1ccc(F)cc1 230082577 NHAGSWMTBWSXMX-DVSVCGTDSA-N 495.623 6.610 0 50 JKAA CC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(C)nc3sc(C(=O)Nc4ccccc4)c(N)c3c2C[C@@]1(C)O 1857795491 GGAHVRVYBVQPHE-TWLCBMPQSA-N 485.609 5.083 0 50 JKAA O=C(Nc1ccc(COCc2ccccc2)cc1)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 2325852856 WJSLMWNJHYIKNZ-UHFFFAOYSA-N 476.532 5.452 0 50 JKAA Cc1cc(C(=O)N2CCN(C(=O)c3cc4ccccc4cc3F)C[C@H]3CCCC[C@@H]32)ccc1F 2325871721 WJDBXVQUBZOXGV-GJZUVCINSA-N 462.540 5.583 0 50 JKAA CCOc1ccccc1Oc1ccc(CNC(=O)c2ccc3ncn(-c4ccc(Cl)cc4)c3c2)cn1 2325874971 CJQVQOVMNAPSDU-UHFFFAOYSA-N 498.970 6.195 0 50 JKAA Cc1nc(-c2ccc(S(=O)(=O)N[C@H](c3ccc(F)cc3)c3cccs3)s2)cs1 2325875963 HEYMMKRILRVKSV-LJQANCHMSA-N 450.607 5.449 0 50 JKAA COC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc2c1CCCC2 902265 VRSUOOLQMIYUQP-UHFFFAOYSA-N 497.520 5.213 0 50 JKAA Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c(C)c1 1145897 SMHOVBKGRGGCJP-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 1640129 STIAEGVIUFIJQG-UHFFFAOYSA-N 452.354 6.229 0 50 JKAA O=C(NCc1ccccc1)/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NC(=O)c1ccccc1 1909211 UKQJUIIBKUHRHZ-ANYBSYGZSA-N 498.586 5.627 0 50 JKAA CC1(C)Cc2c(sc3nc(SCCc4ccccc4)n(CCc4ccccc4)c(=O)c23)CO1 2066422 YTWAGOSMIHUOQO-UHFFFAOYSA-N 476.667 5.887 0 50 JKAA CC[C@H](NC(=O)c1cccc(COc2ccc(Br)cc2)c1)c1ccc(C(C)C)cc1 2739323 QFBSQUSZXINOET-VWLOTQADSA-N 466.419 7.033 0 50 JKAA COc1ccccc1OCCOc1ccc(C)cc1/C=C1/N=C(c2ccc(Cl)cc2)OC1=O 2825478 VAOTUGZCNWJBKC-LTGZKZEYSA-N 463.917 5.459 0 50 JKAA O=C(CSc1ccc(Cl)cc1)Nc1ccccc1NC(=O)CSc1ccc(Cl)cc1 2846144 UOSDNMMGHRRNAV-UHFFFAOYSA-N 477.438 6.455 0 50 JKAA O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 2868182 KXAMKQYQTLWBCE-UHFFFAOYSA-N 474.351 6.101 0 50 JKAA Cc1ccc(SCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 2869403 PZACQECJSNCWJE-UHFFFAOYSA-N 475.035 5.280 0 50 JKAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc1 2984976 PAZYYIHQRSZWIH-UHFFFAOYSA-N 465.962 6.062 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 6924973 HEBAGMRSQMHYQB-JTHBVZDNSA-N 469.766 6.353 0 50 JKAA CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccco2)[C@@H]3c2ccc(OCC)cc2)cc1 8431590 IBGQBBPKTOLODP-LRXRSFGMSA-N 470.569 6.514 0 50 JKAA O=S(=O)(NCCC12CC3CC(CC(C3)C1)C2)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1 8868035 RZWDEJGSGGPROD-UHFFFAOYSA-N 494.078 5.058 0 50 JKAA COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)c(OC)c1 11782852 HGGFKOWEIHEBOS-QHCPKHFHSA-N 494.661 5.219 0 50 JKAA Cc1ccc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cc1C 12191393 FMMNVZOJMMQHIL-RUZDIDTESA-N 460.643 5.601 0 50 JKAA COc1ccc(CCn2ccc(-c3sc(NCc4cccc(OC)c4OC)nc3C)n2)cc1 12244958 NIJQPNFGTAQUQJ-UHFFFAOYSA-N 464.591 5.196 0 50 JKAA O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 12376932 JRZWVARGVVPMEQ-SFHVURJKSA-N 492.406 6.357 0 50 JKAA CCc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccccc2OCc2ccccc2)cc1 16448097 CEAIFRAJZUSDLK-RUZDIDTESA-N 457.599 5.260 0 50 JKAA CCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(Cc1ccccc1)C3 20826997 XDVVJWJKCQDVHP-UHFFFAOYSA-N 461.656 5.816 0 50 JKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 25558637 LYDMVMCAYYVDDT-FYYLOGMGSA-N 453.767 6.653 0 50 JKAA O=C(NCc1cccnc1)/C(=C\c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccccc1 33317506 MTPOGQWZTTVIJS-HZHRSRAPSA-N 457.917 5.082 0 50 JKAA C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 36435471 ZTKZZRIVAYGFSF-PIPDTRPPSA-N 468.678 6.931 0 50 JKAA biogenic COc1ccccc1[C@H]1CC(c2c(-c3ccccc3)c3ccc(C)cc3[nH]c2=O)=NN1C(C)=O 170618999 XJTIYEKBYQNJND-XMMPIXPASA-N 451.526 5.210 0 50 JKAA C[C@H](CCC(=O)NCc1ccccn1)[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 206185177 PZIMRCURBIMAQI-JXULJZICSA-N 482.709 5.105 0 50 JKAA NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 247704262 CAVBLZMNWJPVQT-UIFIKXQLSA-N 455.587 5.043 0 50 JKAA CSC(=S)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 254485690 LLUMICUMITWMTK-GINCOIQFSA-N 476.836 9.061 0 50 JKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@H](OCc5ccccc5)CC[C@@]4(C)[C@@H]3CC[C@@]21C 257350529 YFIHVSLRBGANCG-VDFPHHGLSA-N 488.800 9.635 0 50 JKAA Cc1nnc(NC(=O)[C@H]2C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)s1 1775977295 SPQHCQVCNYAJRK-PKTZIBPZSA-N 487.629 5.866 0 50 JKAA Cc1c(Cl)nc(C2CC2)nc1N1CC([C@@H]2CCCCN(C(=O)[C@@H]3CCCC4(CC4)C3)C2)C1 1875337051 QHLARNLUXMKPQK-WOJBJXKFSA-N 457.062 5.351 0 50 JKAA Cc1nn(C)c(C)c1Cc1nc(-c2cncc(Br)c2)nn1[C@@H](C)c1ccc(C(C)C)cc1 1875348035 GNFJJHZUMGGIEB-KRWDZBQOSA-N 493.453 5.776 0 50 JKAA CCOc1ccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2cccs2)cc1 998085 HQBSIYSNYFQIOH-IBGZPJMESA-N 476.339 5.523 0 50 JKAA O=C1N(Cc2ccccc2Cl)c2ccc(Br)cc2[C@@]1(O)c1c[nH]c2ccccc12 1108545 VBOLCGZODYWSOB-HSZRJFAPSA-N 467.750 5.367 0 50 JKAA COc1ccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2Cl)cc1 1228528 VDJWBROIPJHOBR-STZFKDTASA-N 485.765 5.521 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(C(F)(F)F)cc1 1454225 PDPIJAOUPWIPSK-UHFFFAOYSA-N 455.465 5.079 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1ccc(Br)cc1 1768337 ZAANKKFESUXTNB-UHFFFAOYSA-N 460.349 5.372 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nc3sc4c(c3c2=O)CCCC4)cc1 1830033 MENACLOYHVUMIY-UHFFFAOYSA-N 489.666 5.982 0 50 JKAA CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 2842309 BVYQKZKRHNIVFF-NRFANRHFSA-N 475.570 5.697 0 50 JKAA Cn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2843800 MSGIFYBWAMJTAI-UHFFFAOYSA-N 454.905 5.003 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cc(OC)c(Cl)cc1OC 2854974 OWACBGIUMLJSNP-UHFFFAOYSA-N 477.007 6.071 0 50 JKAA CCO[C@@]1(C)C(=O)c2ccc(Br)cc2N1Nc1cc(Br)ccc1C(=O)CC 2963984 CRAGLQRUUKZHSB-FQEVSTJZSA-N 496.199 5.587 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1Br 2982589 SERHOPXCMBUHJX-UHFFFAOYSA-N 452.333 5.384 0 50 JKAA O=C(N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc2ccccc2c1)OCc1ccccc1 3137206 CLUFLHNYIQDQOD-SFHVURJKSA-N 472.777 5.236 0 50 JKAA C[C@]1(O)N(CCCCCCCCN2C(=O)OC3(CCCCC3)[C@@]2(C)O)C(=O)OC12CCCCC2 3617446 WWLTWFKBLHDWOZ-DNQXCXABSA-N 480.646 5.054 0 50 JKAA COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)c1ccc(Cl)cc1Cl 4543107 OATBFRSPXSWKLS-UHFFFAOYSA-N 456.281 5.204 0 50 JKAA O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 8683680 GEVANJBQYBIITO-UHFFFAOYSA-N 488.075 5.486 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1Cl 8997679 IPEXGQRHPBAGQV-UHFFFAOYSA-N 474.369 5.381 0 50 JKAA CC[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(C)c(Cl)c1)C(=O)Nc1ccc(C)cc1C 9291047 INEKIGPAFBDTLX-QHCPKHFHSA-N 492.048 6.417 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3sccc3C)cnc2n1CC(C)C 14539058 RJCXCAPPWKOCQG-UHFFFAOYSA-N 490.629 5.642 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)CC(F)(F)F)cnc2n1CC(C)C 14744821 CZEMWGDAYPQFOJ-ZDUSSCGKSA-N 466.460 5.077 0 50 JKAA COc1cccc(CN2CCC(c3nnc(SCc4ccc(F)cc4)n3C[C@H]3CCCO3)CC2)c1 14879877 ICICSMCXBVNPGM-RUZDIDTESA-N 496.652 5.277 0 50 JKAA Cc1ccc(-[n+]2c(/C=C/c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 15770635 AXBUCNKMABOWAT-LTGZKZEYSA-N 469.564 7.684 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(OC)c(OC)c3)c3cc(Cl)ccc3n2)c1 16392239 OLZLSSUQCHTCKB-UHFFFAOYSA-N 492.959 5.520 0 50 JKAA Cc1cccc(C(=O)N[C@H](Nc2cc(C(F)(F)F)ccc2Cl)C(Cl)(Cl)Cl)c1 16790939 PRADLEUJZXVQQG-HNNXBMFYSA-N 460.110 6.205 0 50 JKAA Cc1cccc2c(C(=O)N3CCN(c4ccccn4)CC3)cc(-c3cccc(Br)c3)nc12 100524212 HFZXNGJLLMICAA-UHFFFAOYSA-N 487.401 5.330 0 50 JKAA O=C1CN(C(=O)c2ccccc2Cl)[C@@H](c2cccc(Cl)c2)c2cc(Br)ccc2N1 170612486 CLAUBCRZHPGCBF-NRFANRHFSA-N 490.184 5.940 0 50 JKAA COc1ccc([C@@H]2CC(c3cc(OC)cc(OC)c3)=NN2C(=O)c2ccccc2Cl)cc1 170615694 OISWXRXWXSOFCZ-DEOSSOPVSA-N 450.922 5.357 0 50 JKAA COc1ccc(C2=NO[C@H]([C@](C)(O)CC[C@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)O)C2)cc1 245255203 GCMAYKSXNKXCQZ-CKIZWIEWSA-N 457.655 5.713 0 50 JKAA CC[C@H](CC[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@]12C)C(C)C 248267900 PBWOIPCULUXTNY-JDTBWLSESA-N 456.755 8.596 0 50 JKAA endogenous,in-man COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@]12C 257347085 RRZITORCNOSKDV-ZJMPMDFBSA-N 490.681 5.708 0 50 JKAA COc1ccccc1[C@H]1Cc2c(C(=O)O)c(=O)cc(C)n2-c2cc(C(F)(F)F)ccc2S1 299798679 UEJVETKAARVGOG-HXUWFJFHSA-N 461.461 5.261 0 50 JKAA CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 1775977320 SVFUAQWPNKGCFT-YADHBBJMSA-N 459.929 6.458 0 50 JKAA COc1cc(-c2nc(-c3ccc(Cl)cc3)c(NC(C)=O)s2)ccc1OCc1ccccc1F 1857799037 LBQAFXWPHIJJRB-UHFFFAOYSA-N 482.964 6.816 0 50 JKAA C[C@@H](N[C@H](c1ccccc1)C12CC3CC(CC(C3)C1)C2)c1cccc(N2CCCS2(=O)=O)c1 2325853191 HBGPYZYWUNPCFW-ZUFKIMABSA-N 464.675 5.835 0 50 JKAA O=C(N[C@H](CNC(=O)c1ncc(Cl)cc1Cl)C1CCCC1)c1ccc(CC2CC2)s1 2325853322 LNOSIRSTQAZKRC-GOSISDBHSA-N 466.434 5.121 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)c1ccc(Br)o1 1170616 ZTAYEMJGTZUGPG-UHFFFAOYSA-N 466.118 6.718 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1173711 HICOEOOGXYKFHR-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA CCOc1cccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2ccc(C)cc2)c1 2086003 PRWQEYLIWFNDCK-QFIPXVFZSA-N 484.337 5.769 0 50 JKAA CCC(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 2576982 WNCDSLPLRUHTTL-HOFKKMOUSA-N 479.642 5.886 0 50 JKAA in-vitro Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(Cc4ccccc4)Cc4ccccc4)c3n2)cc1 2770356 CMTJRLDGUMVZKH-UHFFFAOYSA-N 482.534 6.485 0 50 JKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc4cc(Cl)ccc4oc3=O)c2C(=O)OC)C1 2789438 MSPJLHSYSOHXQG-CQSZACIVSA-N 488.005 6.088 0 50 JKAA CCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 2828432 PJHDFVPJMNSKHT-QHCPKHFHSA-N 454.617 5.237 0 50 JKAA biogenic CCOc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 3000644 QTWFSVNVQBODPT-MOSHPQCFSA-N 465.864 5.442 0 50 JKAA COc1ccc(-c2c(-c3ccccc3)sc3nc(-c4ccccc4)c(-c4ccccc4)n23)cc1 5313469 LHIZPQRFNAIBDD-UHFFFAOYSA-N 458.586 8.072 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 9846231 RAOJVGHEAIDBCC-UHFFFAOYSA-N 463.990 6.707 0 50 JKAA COc1ccc(C[C@@]2(CCC(=O)N[C@@H](c3ccccc3)c3ccncc3)CCC(=O)N2)c2ccccc12 11789024 SLFNYIINAQZKBZ-IOWSJCHKSA-N 493.607 5.121 0 50 JKAA O=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCCc1c[nH]c2ccccc12 11998881 LVXVUXIFLZROJJ-SSEXGKCCSA-N 465.597 5.165 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)[C@H]2CCOC2)c2n1-c1ccccc1S[C@@H](c1ccccc1Cl)C2 12331368 ZIHWOEOGODMEGQ-BXKMTCNYSA-N 481.017 5.050 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccsc3)CC2)c1 15001938 XKWVNUIYMYEXTN-UHFFFAOYSA-N 456.571 5.296 0 50 JKAA Cn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1-c1csc2c1CCCC2 20427899 SLKZOBLXFXEGDD-UHFFFAOYSA-N 459.065 6.492 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 25572828 MBAZRWJZOYYHNU-RBBKRZOGSA-N 492.175 7.137 0 50 JKAA CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 98044022 XLPAINGDLCDYQV-LIZHAOKLSA-N 454.695 7.752 0 50 JKAA endogenous,in-man CC[Si](C)(C)CC(=O)N(c1ccccc1)C1(C(C)=O)CCN(CCc2ccccc2)CC1 169794751 JCYXYVUABHLBBF-UHFFFAOYSA-N 450.699 5.414 0 50 JKAA Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 225349042 ZXMAQVWJQVIJPQ-RGXZNCPUSA-N 451.953 6.072 0 50 JKAA O=C1C[C@H](C(F)(F)F)N(C(=O)CN2CCc3sccc3[C@H]2c2cccs2)c2ccccc2N1 229578805 BMRVRIDQTISNSP-KNQAVFIVSA-N 491.560 5.063 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)c2)cc1 239248116 YCAAKOLDLQEYNF-RLXGFUINSA-N 495.575 5.497 0 50 JKAA CN(Cc1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1)Cc1cccnc1 239807543 CSVXGGGVLNWVAD-HNKWHGCMSA-N 462.037 6.165 0 50 JKAA C[C@H](c1ccccc1)N(CC[C@H](Cc1ccccc1)[C@H]1CCOC(C)(C)C1)C(=O)c1ccco1 252005102 OGCVPMGFIMELPP-MVNQZMKCSA-N 459.630 6.937 0 50 JKAA O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCCC[C@H]1c1nc2ccccc2s1 252444302 XRRROCJWODKMSD-OUTSHDOLSA-N 496.636 5.471 0 50 JKAA Cc1cc(NC(=O)c2ccccc2I)sc1C(=O)N[C@@H](C)c1ccccc1 409945226 XWLBXRZVMWBXHE-AWEZNQCLSA-N 490.366 5.404 0 50 JKAA CC(Cl)=CCSc1nc2ccc(I)cc2c(=O)n1-c1ccc(C)cc1 2049406305 WSNLOOACOSCRGX-UHFFFAOYSA-N 482.774 5.533 0 50 JKAA CCCCc1ccc(NC(=O)Cc2noc(-c3cccc(-c4noc(CC(C)(C)C)n4)c3)n2)cc1 2325776780 XZDOFRUMHWTPAS-UHFFFAOYSA-N 473.577 5.899 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)c2cccc(Br)c2)c(C(=O)OC(C)C)c1C 997935 IBISUPHCDKOIMB-UHFFFAOYSA-N 481.412 5.119 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(C4CCCCC4)c3C)C2=O)cc1 1008116 IIEQVCWXGDZKOM-HMAPJEAMSA-N 451.592 5.594 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 1021932 JAOUKALOLZVKMZ-UHFFFAOYSA-N 452.845 5.391 0 50 JKAA O=C(Nc1ccc2oc(-c3ccc(OC(=O)c4ccco4)c(Br)c3)nc2c1)c1ccco1 1105615 DEBBPEPQXHKERC-UHFFFAOYSA-N 493.269 5.915 0 50 JKAA O=S(=O)(Nc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1142609 GDFYHVUBOOADRJ-UHFFFAOYSA-N 491.805 5.248 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccc(C)cc2)cc1 1145772 SYTVXQVZWXJLRQ-UHFFFAOYSA-N 468.644 5.674 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2cccc(C)c2C)cc1 1152850 VCFVIKWZKSKMMU-UHFFFAOYSA-N 476.520 5.465 0 50 JKAA O=C(Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1Cl)c1ccco1 1186391 JEUBJRAQDIPHRD-UHFFFAOYSA-N 454.107 5.854 0 50 JKAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCC2 2810346 BQLCSFDTQKYMLO-UHFFFAOYSA-N 457.404 5.237 0 50 JKAA COc1cccc(NC(=O)Nc2nnc(CSCCOc3ccc(Br)cc3)s2)c1 2824289 LIKDFKPNLYMVJX-UHFFFAOYSA-N 495.424 5.265 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2cc(Cl)ccc2C)cc1 2857667 KOUYAJBFVMPYMB-UHFFFAOYSA-N 485.049 6.223 0 50 JKAA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1ccccc1-c1ccccc1 2865540 OCCYTKASLDYMID-UHFFFAOYSA-N 492.604 6.244 0 50 JKAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3122744 RFWYGPNOLAPZOY-ZDUSSCGKSA-N 475.667 5.128 0 50 JKAA CC1(C)O[C@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1 6569118 OWVIRVJQDVCGQX-NSOVKSMOSA-N 466.577 5.379 0 50 JKAA in-vitro O=C(CSc1nc(-c2ccccc2)c[nH]1)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 8856305 FNANKXDJTDCJSG-UHFFFAOYSA-N 474.655 6.979 0 50 JKAA C[C@]12C(=O)N(c3ccc(C(=O)NCc4ccccc4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 9371712 FYQPNPNFZFGUIS-OPZRNHEYSA-N 498.582 5.403 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2cc([C@@H](C)CC)ccc2O)cc(OCC)c1OCC 9836777 OHHSZCVKZSGXIH-HNNXBMFYSA-N 460.596 5.229 0 50 JKAA CCC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 10434553 WTMMYFOFDSOSJB-QHCPKHFHSA-N 456.571 5.697 0 50 JKAA O=C(c1cn2ccccc2n1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 11789651 KWMDLMDIYRCQML-UHFFFAOYSA-N 480.543 5.333 0 50 JKAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cc3ccccc3[nH]1)CC2 12002902 DSDIALUXHSNBJH-IZLXSDGUSA-N 485.653 5.192 0 50 JKAA CN(Cc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1 12149918 GDNYQMCWUMSMRM-UHFFFAOYSA-N 487.644 5.271 0 50 JKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cccc(OCCO)c3)CC2)c1 12217286 FZGXTFGOZMYTFF-UHFFFAOYSA-N 480.612 5.265 0 50 JKAA CCOc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)ccc1O 12278379 GVIXQTKOHPVEKA-AREMUKBSSA-N 494.607 5.427 0 50 JKAA c1cc(OC2CCCC2)cc(-c2nc3sc(-c4cccc(OC5CCCC5)c4)nc3s2)c1 12428839 KIGMXVRBKRYKBX-UHFFFAOYSA-N 462.640 7.730 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccccc1C(=O)O)n1c-3nc2ccccc21 12445659 AXJJPWVFQREZDS-JOCHJYFZSA-N 456.527 5.438 0 50 JKAA COC(=O)c1ccc(CN2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)cc1 12450535 FVHRXRFBRBDVJZ-UHFFFAOYSA-N 478.596 5.680 0 50 JKAA COc1ccccc1CCC(=O)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 14966245 IHTAPWNUBZAUCH-SANMLTNESA-N 479.642 5.519 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 16474300 PECBMXQRQCXEAQ-DLBZAZTESA-N 473.257 6.242 0 50 JKAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1C2CCC(CC2)[C@H]1C(=O)O 20168154 PJCJKCAHPFHKGV-ZGIUJUBFSA-N 455.576 5.284 0 50 JKAA Cn1c(SCc2csc(-c3cccc(C(F)(F)F)c3)n2)nnc1-c1ccc2c(c1)OCO2 20427886 UQTWRCWXWLMRQJ-UHFFFAOYSA-N 476.505 5.645 0 50 JKAA N=C(S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 101129847 QFEHABFGDJCADQ-PKTZIBPZSA-N 489.000 5.491 0 50 JKAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 104377513 PRNUSSOUKCTDRZ-LADGPHEKSA-N 476.577 5.063 0 50 JKAA c1ccc([C@@H]2N=C(C3(C4=N[C@@H](c5ccccc5)[C@@H](c5ccccc5)O4)CC3)O[C@@H]2c2ccccc2)cc1 146216896 UAXGHJCFHMQPBJ-VZNYXHRGSA-N 484.599 7.589 0 50 JKAA O=C(c1ccccc1)N1N=C(c2ccco2)C[C@H]1c1ccccc1NS(=O)(=O)c1ccccc1 252498151 QVHULUMKQNRCEC-DEOSSOPVSA-N 471.538 5.072 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 1857624770 QNCSSTYPDRITJP-JWVPFJLPSA-N 491.760 8.648 0 50 JKAA biogenic O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(-c2ccc(Br)cc2)o1 666539 CLNASIYTUGMLIB-UHFFFAOYSA-N 460.287 6.165 0 50 JKAA CCN(C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)S(=O)(=O)c1ccc(C)cc1 856358 NJVYEQBNMQXBBZ-LJQANCHMSA-N 491.440 5.481 0 50 JKAA O=C(COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)OCc1ccccc1 942581 UISKLZDEYHGJLZ-UHFFFAOYSA-N 481.298 5.470 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(C)oc2C)sc(C(=O)Nc2ccc(Cl)cc2)c1C 1003156 UBZLWDCOWLRYPA-UHFFFAOYSA-N 460.939 5.601 0 50 JKAA aggregator COc1cccc(CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c1 1823669 AJPOCYZEXIFLSQ-UHFFFAOYSA-N 453.361 5.449 0 50 JKAA O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccccc3Cl)cc2)cc1)c1ccccc1Cl 2031349 JQZSVDVKOTVVED-UHFFFAOYSA-N 477.347 7.290 0 50 JKAA COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccc(Cl)cc1Cl 2767322 ADICAGITLLKKJC-UHFFFAOYSA-N 454.306 5.665 0 50 JKAA CCOc1ccc(OCc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)cc1 2799987 CNYNLDBTJLXGJO-UHFFFAOYSA-N 462.513 5.108 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)cc1 2828261 ZALSMRJGEHWQGM-UHFFFAOYSA-N 459.571 6.144 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N[C@H](C)c1ccc2c(c1)OCO2 2856744 RCYYVFRAJRTPEW-CQSZACIVSA-N 454.573 5.368 0 50 JKAA O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccccc4Cl)cc3)nc2c1 2930831 XIWLYHZDPONPQN-UHFFFAOYSA-N 451.913 6.367 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)CN(c4ccc(C(C)C)cc4)S(C)(=O)=O)cc3)sc2c1 2979780 CSGGEJSLKUITPI-UHFFFAOYSA-N 493.654 5.800 0 50 JKAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccn2)n2nc(SCc3ccccc3Cl)nc2N1 8591416 DYBIFRCIWICDEB-JOCHJYFZSA-N 489.004 5.546 0 50 JKAA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCc1ccccc1 11215507 MDLFMUSTWZIBRQ-VWLOTQADSA-N 473.598 5.096 0 50 JKAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1 11788896 FOQZPQVPIZSMJU-QFIPXVFZSA-N 466.931 5.089 0 50 JKAA Cc1nc(C)c(C(=O)N2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)s1 11966384 HJZBCJBZMCRWNW-NRFANRHFSA-N 455.587 5.299 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(Cc2coc3ccccc3c2=O)CC1 11998201 LQVJPYPIBCALDU-SANMLTNESA-N 486.637 5.450 0 50 JKAA COc1cccc(CN2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)c1OC 12001769 GFTJQBQLOSAPID-XMMPIXPASA-N 498.570 5.171 0 50 JKAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc3ccccc3s2)CC1 12034859 QLHHCAIIPSFUGQ-SANMLTNESA-N 472.658 5.230 0 50 JKAA Cc1noc(C)c1CC(=O)N1CCC(n2c(C3CCC3)nc3cc(C(F)(F)F)ccc32)CC1 12185732 JSGLGOFFAVQYKO-UHFFFAOYSA-N 460.500 5.334 0 50 JKAA Cc1ccccc1Cc1cc2c(n(Cc3ccccn3)c1=O)CCN(Cc1ccc(O)c(Cl)c1)C2 14537335 ZXCOHYPCGGKHRC-UHFFFAOYSA-N 486.015 5.108 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(OC(F)F)cc1 20214417 QIEBYWCQYHXISO-UHFFFAOYSA-N 473.332 5.604 0 50 JKAA Cc1ccc(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3cccc(C)c3n2)cc1C 20418362 PTWBBCZRPBUXJG-UHFFFAOYSA-N 463.625 6.221 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(Br)cc1)O2 25576374 UXDSATGWDPNBSY-IFMALSPDSA-N 474.185 6.998 0 50 JKAA Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2 60325425 HKJOIWLYDJCTQR-UHFFFAOYSA-N 493.480 5.940 0 50 JKAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 100237537 CCZVRNHXLAKDKF-JZKJUIAGSA-N 472.371 6.417 0 50 JKAA CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 137626986 FPAWZWCFCCVLGZ-BHDDXSALSA-N 450.947 5.113 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc(Cl)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12 195810450 ALJAPPMJNKOOQK-ISJGIBHGSA-N 454.913 5.544 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)C(C)C)CC[C@@]4(C)[C@@H]3CC[C@]12C 253614992 PUUPGXQPWDWTPH-PYICDEOASA-N 456.755 8.596 0 50 JKAA CCOC(=O)Nc1sc(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)nc1-c1ccc(C)cc1 1775975825 LRBUQBUBGASVPX-UKRRQHHQSA-N 468.406 6.217 0 50 JKAA CCOc1ccc(Oc2cc(-c3nc(-c4[nH]c(-c5cccc(C)c5)nc4C)n(C4CC4)n3)ccn2)cc1 1875349077 LWGHEBHEVIWFOQ-UHFFFAOYSA-N 492.583 6.540 0 50 JKAA Cc1ccc(-n2cc(NC(=O)N[C@@]3(Cc4ccc(C(F)(F)F)cc4)CCOC3)cn2)c(C)c1 2325828839 SHHDYQMWBJUBTH-HSZRJFAPSA-N 458.484 5.031 0 50 JKAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)CC1 1069496 JJEGWNVQKADIBP-UHFFFAOYSA-N 481.934 5.258 0 50 JKAA Cc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 1078488 PBFXNDQLAAKCKJ-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA CC(=O)n1cc([C@H](SCc2ccccc2)[C@H](NO)C(=O)OCc2ccccc2)c2ccccc21 1082586 DNWGJDISEKOIDS-UIOOFZCWSA-N 474.582 5.367 0 50 JKAA O=C(NC(=S)Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1)c1ccc(Cl)cc1 1205926 NWJAOYQSWVQHLH-UHFFFAOYSA-N 488.794 5.482 0 50 JKAA CCOC(=O)C1=C(CSc2cc(Cl)ccc2Cl)NC(=O)N[C@H]1c1cc(C)ccc1C 1421928 UUPMZOOZESKOEG-FQEVSTJZSA-N 465.402 5.574 0 50 JKAA CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 1907695 XZZZAIVIDDNDFY-IBGZPJMESA-N 485.558 5.137 0 50 JKAA biogenic O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 2835271 LWBJLUAIWHYGSB-UHFFFAOYSA-N 452.476 5.863 0 50 JKAA CCOc1cc(CN[C@H](C)c2ccccc2)c(Br)cc1OCC(=O)Nc1ccccc1 2861484 OEFPJCFUICAPJC-GOSISDBHSA-N 483.406 5.716 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl 2880846 SZYOQOXTMVQWRR-UHFFFAOYSA-N 461.732 7.024 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)cc2)cc1 7059477 WSEMHUIXRFOPRO-LADGPHEKSA-N 465.347 5.709 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccsc3)cnc2n1Cc1ccccc1 14749736 HMSPKPJMGBTTAN-UHFFFAOYSA-N 486.553 5.390 0 50 JKAA COc1ccc(C(=O)Oc2c(Cl)cc(/C=C3/N=C(c4ccc(Cl)cc4)OC3=O)cc2OC)cc1 16116089 JPKUHGXLTLMXEI-UDWIEESQSA-N 498.318 5.574 0 50 JKAA COc1cc(SC)ccc1C(=O)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 16192699 FIMBZBYDVLEGOU-UHFFFAOYSA-N 450.604 5.824 0 50 JKAA Cc1ccc2nc(-c3ccc(OC(C)C)cc3)cc(-c3nnc(S)n3CCc3ccccc3)c2c1 20407684 VKEQJNRWFMTRKA-UHFFFAOYSA-N 480.637 6.787 0 50 JKAA COc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(F)cc3)=NN21 25582507 RVINDEQAKUKWDI-REWPJTCUSA-N 487.756 6.493 0 50 JKAA O=C(OCc1ccccc1)N1[C@H]2C=CC=C[C@H]1[C@H]1C=CC=C[C@H]2N1C(=O)OCc1ccccc1 101042633 FVXYXCZIDAKIBI-YOXCBORPSA-N 454.526 5.004 0 50 JKAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(CC)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230000311 ZFEIGZFMWSEKRO-JIMJEQGWSA-N 456.542 5.089 0 50 JKAA C[C@H]1C[C@@H](C)CN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)C1 253415732 UJTLLEFGYGMADN-SSFOZXDISA-N 453.677 5.911 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@@H]3CC[C@]12C 257349961 SWSZINXTWIQMPA-ZPBMTCLKSA-N 484.687 8.582 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(OCC(C)C)cc1)c1cn(C(C)C)c3cccc(c13)N2 263586728 XFRFWOXSMUYKNH-RUZDIDTESA-N 457.574 5.457 0 50 JKAA biogenic COc1ccc([C@@H](CC(=O)N[C@H](C)c2nc3ccccc3[nH]2)c2ccc3cccnc3c2O)cc1 1776111763 OTLVBCGPJBHOSN-VGOFRKELSA-N 466.541 5.225 0 50 JKAA CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5C[C@@H](C)C[C@@H](C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 1857525782 LLKWFOGYGSHBRH-IBQYTKBXSA-N 497.764 6.680 0 50 JKAA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 888282 LYJWHRMNGITUJW-UHFFFAOYSA-N 492.988 5.414 0 50 JKAA Cc1ccc(N(C[C@H](O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1 1150472 CFOJESBCSXQWGL-HSZRJFAPSA-N 470.594 5.359 0 50 JKAA Cn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1sc2ccccc2c1Cl 1804641 QSSRCHWWRILKMQ-UHFFFAOYSA-N 468.818 6.632 0 50 JKAA CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(F)cc4)ccc3Cl)nc2c1 2450354 PTOVSFWMMCSFIW-UHFFFAOYSA-N 453.926 5.977 0 50 JKAA COc1ccc(-c2n[nH]c(=S)n2CCc2ccccc2)cc1COc1ccccc1Cl 2793496 UVNKVUNHFJMMKH-UHFFFAOYSA-N 451.979 6.091 0 50 JKAA CC(C)C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2810408 ITACIFHFUMMSHM-QGZVFWFLSA-N 474.171 5.950 0 50 JKAA COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)[nH]2)cc1 8594731 BSZOSNSHHVRUIO-UHFFFAOYSA-N 473.554 5.254 0 50 JKAA aggregator COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)c2ccccc12 11881854 CSUMBUUSAPAYHH-GDLZYMKVSA-N 496.655 5.177 0 50 JKAA Cc1cc(C)c2c(C(=O)NC[C@@H]3CCC4(CCN(Cc5ccccc5C)CC4)O3)cc(C)nc2c1 12054403 NNMQQAGJPDZKJB-VWLOTQADSA-N 471.645 5.412 0 50 JKAA Cc1cccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)c1C 12158132 ZZDZDXQKILFTKM-SANMLTNESA-N 460.643 5.601 0 50 JKAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2sccc2C)CC1 12191661 FATWGKMBIAUBMN-AREMUKBSSA-N 477.674 5.064 0 50 JKAA CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@@](C)(CNC(=O)c3ccccc3-c3ccccc3)[C@@H]1CC2 12401753 ZNZBVPWKVSFDBC-RGRQWMLTSA-N 465.681 7.917 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1 14968126 CHTKTXOSPCMORI-MHZLTWQESA-N 497.595 5.479 0 50 JKAA CSc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 16361528 FLPBFXQNBIWLET-QHCPKHFHSA-N 461.970 6.222 0 50 JKAA CCCc1c(OCCCCOc2cccc(Sc3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O 38323903 CULPUIMXWHATOA-UHFFFAOYSA-N 494.609 6.635 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C(=O)N1c1cccc(F)c1 137756618 BTMFSNWJQHGSAJ-PCCBWWKXSA-N 457.288 5.184 0 50 JKAA CN1C/C(=C\c2ccc(-c3nc4ccccc4s3)o2)c2nc3ccccc3c(C(=O)O)c2C1 221984808 HMFHNBIKUXWRNY-NTCAYCPXSA-N 453.523 5.789 0 50 JKAA CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@H]([C@@H](C)C(=O)OC)CC[C@@H]1C 230135647 HGSNVZBVAOWESL-XJGAHUCHSA-N 479.661 6.301 0 50 JKAA CN(CCn1ccnc1)c1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 252486992 QVKQRBHHOBXXBK-OKDASEJXSA-N 451.014 5.471 0 50 JKAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)no2)cc1OC 1775977512 ZHIOBMVNEAMIKV-QHCPKHFHSA-N 477.605 5.223 0 50 JKAA COc1cccc(-c2nc(-c3cn(C(C)C)c4ccc(OC)cc34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526299 YGQSZZJGTNPIPK-UHFFFAOYSA-N 485.540 5.931 0 50 JKAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1cc(-c2ccccc2)nn1CC(C)C 2325841822 HCXBCIXRIJYEHC-UHFFFAOYSA-N 462.413 5.386 0 50 JKAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccccc3)ncn2c1C(=O)c1ccc(Cl)cc1Cl 626812 FKUWXIVSELBOQQ-UHFFFAOYSA-N 483.307 5.112 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2cc(C)ccc2C)cc1 1169715 IWTQBLJIMVTXRT-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3sc4c(c3c2=O)CCCC4)cc1 1824220 UOBIMRCFTLFBEP-UHFFFAOYSA-N 489.666 5.982 0 50 JKAA CCOc1cccc(-c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)c3ccccc3n2)c1 2111314 SNCQDHBUEZBDII-FQEVSTJZSA-N 452.598 7.089 0 50 JKAA COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccccc3)c3cc(Br)ccc3n2)cc1 2330073 RGQIKEOSPUSSTP-INIZCTEOSA-N 490.353 6.101 0 50 JKAA COc1ccc(NCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1 2507683 RGLUVZZRJHMXIF-UHFFFAOYSA-N 464.978 5.516 0 50 JKAA Cc1ccccc1CN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1 2835734 XZSZHHHVGLCQKW-UHFFFAOYSA-N 496.938 5.497 0 50 JKAA Cc1ccc2c(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)cc(-c3ccccn3)nc2c1C 2867476 YENLJBQAGNPULS-UHFFFAOYSA-N 467.960 6.064 0 50 JKAA O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(Br)cc1 2971176 MWXKYNZJNSPDFM-UHFFFAOYSA-N 485.790 6.822 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1cccc(Cl)c1 2982977 YDJHDAAGXFHIRX-UHFFFAOYSA-N 497.832 5.971 0 50 JKAA C[C@@H](CNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1CN(C)C)c1ccccc1 12279599 MPTNVOOZNNYLAF-IBGZPJMESA-N 459.615 5.324 0 50 JKAA Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)N4CC[C@H](c5ccc(F)cc5)C4)cc3)c2)c(C)c1 14968774 UKKUDXTXYRMKKY-QHCPKHFHSA-N 482.559 5.510 0 50 JKAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2nc(-c3ccccc3)cs2)C4)cc1 14979787 WEPYHDFBQNLJKB-NRFANRHFSA-N 498.677 5.585 0 50 JKAA Cc1ccc([C@H]2Cc3c(C(=O)NC(C)(C)CO)c(=O)cc(C)n3-c3ccc(Cl)cc3S2)s1 15072243 SASZJDAQMWMNKH-OAQYLSRUSA-N 489.062 5.059 0 50 JKAA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1 16052349 ILUPZUOBHCUBKB-UHFFFAOYSA-N 478.492 5.309 0 50 JKAA in-man N=C(S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 18249663 QFEHABFGDJCADQ-DHIUTWEWSA-N 489.000 5.491 0 50 JKAA O=c1c2c3c(sc2ncn1C1CCCC1)C[C@H](NCc1csc(Cc2ccccc2)n1)CC3 19939831 METFCJHINMHGJC-GOSISDBHSA-N 476.671 5.268 0 50 JKAA O=C(Nc1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1)Nc1ccc(Cl)c(Cl)c1 43191247 MJTRINLSGVPQHM-UHFFFAOYSA-N 484.170 7.588 0 50 JKAA COc1ccc(OC)c2c1[C@H]1C(=C(C)C)[C@H]2[C@@]2(Cl)[C@]1(Cl)C(Cl)=C(Cl)S2(=O)=O 101050795 KLPCBTCFKCSHRO-DTDBQYNISA-N 470.201 5.222 0 50 JKAA O=C(Nc1cccc2ccccc12)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 101854815 IYOLBWZBSSAWQE-PVYVPZCISA-N 479.573 5.023 0 50 JKAA CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C(C)(C)C)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230023862 CFBQIAMWYCHNHS-UPRLRBBYSA-N 498.623 6.214 0 50 JKAA COc1ccc(OC)c(C2=NN(C(C)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 253432991 QOLMKBUIWXGYBR-AREMUKBSSA-N 466.541 5.254 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@@]4(Br)CCCC[C@]4(C)[C@H]3CC[C@@]12C 257349193 MJAQGDXOCRWNQT-GMXVIPKXSA-N 465.560 8.194 0 50 JKAA NC(=O)[C@H](NCC1(c2cc(C(F)(F)F)ccc2Cl)CC1)c1ccc(Br)cc1F 2325829936 WTCIWHWOPFFJMA-MRXNPFEDSA-N 479.699 5.108 0 50 JKAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(COc3cc(Cl)ccc3Cl)o2)CC1 650980 ZWZWSUDARFPJFF-UHFFFAOYSA-N 479.791 6.090 0 50 JKAA O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 1174563 SRVOXAKSBRGWQM-UHFFFAOYSA-N 483.804 5.159 0 50 JKAA Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 1175964 RXOSRBROOSCIIY-OAQYLSRUSA-N 453.325 5.148 0 50 JKAA CCOc1cc(OCC)cc(C(=O)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1 1206454 XKKXYVLLHMCAAP-UHFFFAOYSA-N 483.362 5.751 0 50 JKAA Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 1213553 MDZSKCHVCYXAJU-UHFFFAOYSA-N 486.999 6.092 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccc(Cl)cc2)cc1 1239475 FDZBCBJQPNBAHL-UHFFFAOYSA-N 479.005 5.944 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1 1825778 HPRCVVVQCDERSY-UHFFFAOYSA-N 498.011 6.381 0 50 JKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccc(I)c1 2126447 HRSUDNUCYPMGMG-UHFFFAOYSA-N 456.308 5.820 0 50 JKAA CCOP(=O)(OCC)[C@@H](Nc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 2495572 FBPBEXTUCRPYAR-QGZVFWFLSA-N 467.127 7.133 0 50 JKAA Cc1ccccc1CSc1nc2ccccc2c(=O)n1CCCn1nc(C)c(Cl)c1C 2733600 VVDKSEXJMGYRIG-UHFFFAOYSA-N 453.011 5.554 0 50 JKAA CC1=C(C)C[C@H](C(=O)Nc2sc(C)c(-c3ccc(C(C)C)cc3)c2C(N)=O)[C@@H](C(=O)O)C1 2783064 IQXMTAGKSKCIEY-OALUTQOASA-N 454.592 5.332 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(C)ccc4OC(F)F)cc3n2)cc1 2783644 XZHMVFREDKFCQI-UHFFFAOYSA-N 492.404 5.586 0 50 JKAA O=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1cc(-c2ccc(Cl)cc2Cl)on1 2799965 XKGOLLZYDJVMAU-UHFFFAOYSA-N 466.687 5.333 0 50 JKAA CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1cccc(OCC)c1 2805667 KOKUXLRKEYOBKI-UHFFFAOYSA-N 469.965 5.232 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1cccs1 3766140 MCGJJQOMSXTKGH-UHFFFAOYSA-N 455.564 6.350 0 50 JKAA COc1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)c2ccc(C(C)(C)C)cc2)cc1 4531462 IUBHDJMLABONMP-SGEDCAFJSA-N 458.583 5.633 0 50 JKAA O=c1c2c(nc(SCCc3ccccc3)n1Cc1ccccc1)-c1ccccc1CC21CCCCC1 8720955 JJHUAYLDBBSQTA-UHFFFAOYSA-N 492.688 7.051 0 50 JKAA biogenic Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)o1 9305525 MBEAGNUSYFJFEO-UHFFFAOYSA-N 471.888 5.668 0 50 JKAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 11965446 ZBVNIIKQXRVPDG-SANMLTNESA-N 481.562 5.696 0 50 JKAA COC[C@@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 12054332 DQYJWGZISRLLIU-ZUOKHONESA-N 475.035 5.015 0 50 JKAA Cc1cc(C)n(CCNC2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)n1 12151891 DMOJGLUHBZHEFW-UHFFFAOYSA-N 473.665 5.110 0 50 JKAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(CC[C@H](C)c3ccc(C)o3)CC2)n(C)n1 12192281 PRXPQWAYQQVNQC-LVXARBLLSA-N 476.665 5.219 0 50 JKAA O=C(c1cccc(-c2ccc(F)cc2)c1)N(Cc1ccc(OCc2cccnc2)cc1)C[C@H]1CCCO1 12243873 PUSUCFZCGNGEET-SSEXGKCCSA-N 496.582 6.288 0 50 JKAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)[C@H]1CC(c2ccccc2Cl)=NO1 12846276 MJKJHOZWTNAAJP-HXUWFJFHSA-N 477.779 5.640 0 50 JKAA COCCN(Cc1cc2cc3c(cc2nc1-c1ccc(Cl)cc1)CCC3)C(=O)[C@@H]1CCCO1 14969751 SIBWEAMJXCSQOJ-VWLOTQADSA-N 464.993 5.198 0 50 JKAA O=C(c1ccccn1)N1CCOc2c(O)cc(-c3ccc4sc5ccccc5c4c3)cc2C1 14980927 SFWZOISPDRGZCF-UHFFFAOYSA-N 452.535 5.857 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3cccc(Cl)c3)cc12 15224965 LCZCEDGXWFGKKV-UHFFFAOYSA-N 454.913 6.216 0 50 JKAA CCOc1ccc2nc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)sc2c1 18284725 OIIWPZIVHPSWLM-ULBZPVTCSA-N 452.535 5.092 0 50 JKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Br)cc3)nc21 20602910 QKJMETNHTFVOKT-UHFFFAOYSA-N 490.329 5.819 0 50 JKAA c1ccc(-c2ccc(Nc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)cc1 94568738 WPQJQVZDUZXMTO-UHFFFAOYSA-N 486.618 9.861 0 50 JKAA in-vitro Fc1ccc(-c2nn(CN(Cc3ccccc3)C[C@H]3CCCO3)c(=S)n2C[C@H]2CCCO2)cc1 252452471 KLTQLKILHXWHTK-DNQXCXABSA-N 482.625 5.038 0 50 JKAA CCOc1c(Cl)cc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1Cl 1775965176 WMGXNYHAZKWRCB-UHFFFAOYSA-N 496.394 6.183 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](C4CCOCC4)C3)c12 1875318556 SEXHEUHMQMIXHF-KRWDZBQOSA-N 459.468 5.106 0 50 JKAA Cc1cccc(Oc2ccccc2C(=O)N(C2CC2)[C@H](C(=O)O)c2cc(Br)cs2)c1 2325867527 YYLZOCYELAHNHW-NRFANRHFSA-N 486.387 6.042 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3Cl)nnc2-c2cccnc2)cc1 730192 HFRVZULGJLFYPY-UHFFFAOYSA-N 471.369 5.620 0 50 JKAA O=C(Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl)c1cc(Cl)ccc1O 762964 MQDXJDFUBJJHIB-UHFFFAOYSA-N 471.749 5.406 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865915 VNVHFKMDPUOJAN-UKRRQHHQSA-N 454.905 5.231 0 50 JKAA COc1cc(C(=O)n2c(SCc3ccc(F)cc3)nc3ccccc32)cc(OC)c1OC 1084312 IPZMBEMAKYXCKJ-UHFFFAOYSA-N 452.507 5.182 0 50 JKAA O=C1N=C(O)[C@](CCc2ccncc2)(Cc2ccccc2)C(=O)N1c1ccc(Br)cc1 1115384 DFAQYXPSDARAOV-DEOSSOPVSA-N 478.346 5.129 0 50 JKAA COc1cc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc(OC)c1OC 1170069 KTTCWKIXSCTYCS-UHFFFAOYSA-N 472.950 5.285 0 50 JKAA O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc(Cl)cc1 1171004 OFSLKWDXOWLXDK-QFIPXVFZSA-N 463.946 5.408 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)cc3n2)cc1 1179094 NVWAAUUQJWMUIG-UHFFFAOYSA-N 457.317 5.305 0 50 JKAA CCOc1ccc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)sc2c1 2266975 ZTUFSYJHQSSRQC-UHFFFAOYSA-N 450.610 6.617 0 50 JKAA aggregator O=C(COc1ccc(Br)cc1)n1c(SCc2ccc(F)cc2)nc2ccccc21 2309200 PQGTZZYNINJXLA-UHFFFAOYSA-N 471.351 5.949 0 50 JKAA CCCCCCn1c(=O)c(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c(O)c2ccccc21 2597786 FUNIWNOQROVOQV-UHFFFAOYSA-N 490.412 6.456 0 50 JKAA CCn1cc([C@@H](C)NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)c(C)n1 2794141 QQPVUZTWGXFZFO-SNVBAGLBSA-N 482.919 5.146 0 50 JKAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 2985988 HYWVZVPHFQEBFR-FGEXJBCWSA-N 481.901 6.320 0 50 JKAA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2cc(Cl)ccc2Cl)C(Cl)(Cl)Cl)cc1 3039756 PUAUBDCKYIBCHS-OAHLLOKOSA-N 485.651 5.715 0 50 JKAA COc1ccc(NC(=O)/C(=C\c2ccc3c(c2)c2ccccc2n3C)NC(=O)c2ccccc2)cc1 3879060 ZXXIPASCCVYDOE-LGUFXXKBSA-N 475.548 5.750 0 50 JKAA Fc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2cccc(Br)c2)cc1 8738132 CPLSLZTVOXQSOP-XZOQPEGZSA-N 475.321 5.392 0 50 JKAA CCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 9304274 MTSWGEGQQADPNN-UHFFFAOYSA-N 496.395 5.046 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2cccc(-c3cccc(F)c3)c2)C1 11787330 KWJASAPAGOFUQY-DEOSSOPVSA-N 498.627 6.298 0 50 JKAA Cc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)s1 12243526 WTJHCRZFWIOLOY-UHFFFAOYSA-N 460.574 6.055 0 50 JKAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3cc4ccccc4o3)cnc2n1Cc1ccccc1 14539279 WUPGBXZVVFSCJK-UHFFFAOYSA-N 494.551 5.578 0 50 JKAA CC[n+]1c(/C=C/C=C2/C=C(/C=C/N(C(C)=O)c3ccccc3)CC(C)(C)C2)sc2ccccc21 15636477 HHYDNWZVSQAZLS-UHFFFAOYSA-N 469.674 7.462 0 50 JKAA CCOc1ccc(C(=O)CSc2nc(-c3ccc(C)cc3)cnc2-c2ccccc2Cl)cc1 19800410 QFWYVVZMGXIVQW-UHFFFAOYSA-N 475.013 7.146 0 50 JKAA CCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 20192627 GLQILEBLOJGZOC-UHFFFAOYSA-N 451.617 5.199 0 50 JKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(Br)cc3)cc(C(F)F)c12 20603698 JTDNULNRVUNTQR-UHFFFAOYSA-N 458.262 5.794 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C(=O)c4ccc(F)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 36372535 GVRBNAFMGTXDJF-ZJSXRUAMSA-N 465.322 5.649 0 50 JKAA COc1ccc(N2C(=O)[C@H]3[C@@H]4c5cc(C(C)(C)C)ccc5[C@H](c5cc(C(C)(C)C)ccc54)[C@@H]3C2=O)cc1 101099677 BQXXFDYUKWXKBC-CRNKYVSFSA-N 493.647 6.687 0 50 JKAA COc1cc2cc(CNC[C@@H]3C[C@H]4C=C[C@H]3C43CC3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC 104462523 KHNSNPMRQMOJAB-ICDZXHCJSA-N 470.613 5.067 0 50 JKAA CCc1ccc(C(=O)[C@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@]32C(=O)c2ccccc2)cc1 229978168 YSPYWHVNPKROES-WDDWZANVSA-N 489.365 5.786 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1F 230015457 GFCQWPOTDVZCGL-PWRODBHTSA-N 457.288 5.184 0 50 JKAA Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 245311369 ODIDMQZZPSHRFJ-XZSZPMDUSA-N 496.632 5.645 0 50 JKAA CCc1ccc(N2C(=O)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 252006854 PEVQKJLFTHZIAM-UMFSSWHCSA-N 496.394 6.190 0 50 JKAA CCCCCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253500210 ZPYPZEQRDUNLER-FBPCGIHESA-N 484.677 6.498 0 50 JKAA biogenic O=C(NCc1cccnc1)c1c(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)sc2c1CCCC2 1775977746 WDVGMNFWRRQSHV-PMACEKPBSA-N 466.006 5.348 0 50 JKAA O=S(=O)(Nc1ccc(Oc2nncc3ccccc23)c(Cl)c1)c1cc(Cl)cnc1Cl 1776002993 PJBXMDIHIXBMRD-UHFFFAOYSA-N 481.748 5.578 0 50 JKAA C[C@H](CC1CCCCC1)C(=O)N1CCC[C@H](C2CCN(c3ncnc4ccsc34)CC2)C1 1875337883 IHQNHNIWNGKTBH-KNQAVFIVSA-N 454.684 5.753 0 50 JKAA O=C(Cc1c[nH]c2c(Br)cccc12)N[C@@H](c1ccc(Cl)cc1)c1ccccc1C1CC1 1875346696 LVEZGGTVDLSANZ-VWLOTQADSA-N 493.832 6.910 0 50 JKAA CCOC(=O)[C@H](Cc1cc(Cl)sc1Cl)NC(=O)[C@H](c1ccccc1)c1ccccc1C 1875347062 PZTMPNUDZCYYLE-PZJWPPBQSA-N 476.425 5.786 0 50 JKAA O=C(O[C@H](c1ccc(Br)cc1)c1ccns1)c1cnn2ccc(Cl)c(F)c12 2325862150 KSZXYDVXIOYJMK-QGZVFWFLSA-N 466.719 5.292 0 50 JKAA Cc1ccc(-c2nc(NC(=O)c3cc4cc(Br)ccc4oc3=O)sc2C)cc1 950480 XRJDJUXDYXZBGZ-UHFFFAOYSA-N 455.333 5.548 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2Cl)cc1 1066029 UVUCEHNIOFSHPQ-UHFFFAOYSA-N 468.884 5.720 0 50 JKAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 1075761 SZDJTFYGHXJICH-LJQANCHMSA-N 458.624 5.171 0 50 JKAA CCc1oc2cc(OC(=O)/C=C/c3ccccc3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 1152034 GZMVFZDNMILKNA-MDWZMJQESA-N 454.478 5.412 0 50 JKAA biogenic Cc1cc(OC(=O)/C=C/c2ccccc2)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21 1156985 HAIUOAWKWQSZIP-BUHFOSPRSA-N 460.555 5.298 0 50 JKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1182385 MZOZPCWSBYQMDC-UHFFFAOYSA-N 463.748 6.225 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCC1)Cc1ccccc1-2 1784657 UZZAZZKNIKPSKM-UHFFFAOYSA-N 460.599 5.231 0 50 JKAA biogenic CCCCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CC)CCCC4)cc1 2384628 VXYQUWUIYWUWMQ-UHFFFAOYSA-N 455.649 5.430 0 50 JKAA O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 2820402 JARHSTLXAMKSFG-UHFFFAOYSA-N 492.334 6.136 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1Br 2842073 IHUJNHQYOADGIE-UHFFFAOYSA-N 456.365 5.328 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCCC2 2947335 JSYQZXGCXZDICI-UHFFFAOYSA-N 469.006 6.574 0 50 JKAA Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2c1 6429649 JEJDCOXKPIEWIO-UHFFFAOYSA-N 455.867 6.838 0 50 JKAA COc1cccc(CN2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)c1OC 12001775 GFTJQBQLOSAPID-DEOSSOPVSA-N 498.570 5.171 0 50 JKAA COc1ccccc1-c1nc2c(OC)ccc(OC)c2cc1CN(C[C@@H]1CCCO1)C(=O)C(C)C 12247977 GODKGGNIQAIYPP-FQEVSTJZSA-N 478.589 5.091 0 50 JKAA Cc1ccc(C2=NN(c3nc(-c4ccco4)cc(C(F)(F)F)n3)[C@@](O)(C(F)(F)F)C2)cc1C 13642971 ZHIAUVHSCFVAEM-IBGZPJMESA-N 470.373 5.238 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC[C@H](C)c3ccccc3)cnc2n1CC(C)C 14535938 FJBUHXCNSOCHTN-FQEVSTJZSA-N 499.615 5.732 0 50 JKAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)c1 135863545 JZQHUOCERVLIIQ-FDFHNCONSA-N 453.325 5.353 0 50 JKAA CCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(F)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229985038 ATXDEDKBOFKTTG-ISJGIBHGSA-N 460.505 5.056 0 50 JKAA CC(=O)O[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]2C(=O)O)C(=O)C1 248295697 XAJFPZPUIZSONS-VZKUSYEHSA-N 462.671 6.283 0 50 JKAA C[C@@H](CCC(=O)Nc1ccccn1)[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 334161671 GOJBEOINRRYZJJ-NPYKERPFSA-N 468.682 5.427 0 50 JKAA C[C@H]1C[C@@H]([C@@]23C[C@@H](NC(=O)N2Cc2ccc(F)cc2F)c2cc(Cl)cc(F)c2O3)CCO1 1875347297 SQSQABNNQZCZGL-GKZFERRPSA-N 466.887 5.318 0 50 JKAA C[C@@H]1CCCC[C@H]1[C@@H](C)NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862239 NRVFXMAJRZDXBI-UMEGOILYSA-N 453.590 5.486 0 50 JKAA Cn1cc(C(=O)O[C@@H](Cc2ccccc2)c2ccc(Br)cc2)c(-c2ccncc2)n1 2325862470 VKNWTRWQNUSOHY-QFIPXVFZSA-N 462.347 5.385 0 50 JKAA Fc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)N3NC=NC3=N1)[C@@H](c1ccccc1)O2 638130 RYXJLQPYRVIRSQ-XZOQPEGZSA-N 475.321 5.392 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)c(C)c1 673965 ZDSVONREQIMIJF-UHFFFAOYSA-N 460.555 5.275 0 50 JKAA CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc2cc(Br)ccc2o1 1074252 KPFUGGMLUBWBNK-UHFFFAOYSA-N 475.343 5.344 0 50 JKAA aggregator COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(Cl)cc3)cc2)cc1 1137620 YQBKWJBPAKEXJT-HNNXBMFYSA-N 477.007 5.269 0 50 JKAA O=C(Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1 1178219 WRANMRVWSWPYTM-UHFFFAOYSA-N 450.372 5.434 0 50 JKAA CCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1770028 BSYBQKHCXJHFGI-CQSZACIVSA-N 450.409 5.633 0 50 JKAA COc1cccc(C(=O)N2c3ccccc3[C@H](N(C(=O)C(F)(F)F)c3ccccc3)C[C@@H]2C)c1 2283892 ZBSOAMUUKLTTRT-GAJHUEQPSA-N 468.475 5.771 0 50 JKAA CCOC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccc(OCC)cc2)nc2ccc(C)cc12 2731689 HEUVBGJGJFVOJX-UHFFFAOYSA-N 474.582 6.408 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)N3CCC(C)CC3)c3cc(Br)ccc3n2)cc1 2794853 LDNOENZZYZCNTI-UHFFFAOYSA-N 465.435 6.879 0 50 JKAA CCc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nc3sc4c(c3c2=O)CCCC4)cc1 2846581 HWHHPGDRSYJZMW-QGZVFWFLSA-N 481.687 5.382 0 50 JKAA COc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1 2855899 ODDCVQMVRJOKCL-UHFFFAOYSA-N 482.414 5.612 0 50 JKAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 2882151 ZBACPZVMZWSSHC-IBGZPJMESA-N 454.617 5.248 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccccc1F 2983139 XAWQBIAYVPSLMK-UHFFFAOYSA-N 470.323 5.523 0 50 JKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)OCC(=O)c1ccc(Br)cc1 2999586 DSIHJXNZFOIOAY-UHFFFAOYSA-N 452.515 5.214 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 3770710 HGCGSPZFNJQJFK-UHFFFAOYSA-N 461.612 6.269 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(C)cc2)n2c3cc(C)c(C)cc3n(Cc3ccccc3)c12 4542258 KHTXMGDMOFAFEB-UHFFFAOYSA-N 464.565 6.275 0 50 JKAA COc1ccc(/C=C\C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccc(Br)cc1 8455925 MLPJOQUQUJCTHT-JYOAFUTRSA-N 496.357 5.460 0 50 JKAA COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(Cl)c1OCc1ccc(F)cc1 9296046 HQEYNGPDWHNXLR-BKUYFWCQSA-N 482.964 5.671 0 50 JKAA O=C(OCc1c(F)cccc1Cl)c1ccc(-n2nnnc2Cc2c(F)cccc2Cl)cc1 12428395 DXUXBHVNEUFEHO-UHFFFAOYSA-N 475.282 5.195 0 50 JKAA Fc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc(Br)cc4)nc32)cc1 20602959 GUDIGDJLIQBYQW-UHFFFAOYSA-N 458.281 6.804 0 50 JKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 71791735 DFGCTZUMTALIQV-GTPODGLVSA-N 472.754 8.958 0 50 JKAA COc1ccc(C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C=C(c2ccc(Cl)cc2)N3)cc1OC 100983685 FKRVLUSPODBQHY-OAQYLSRUSA-N 487.947 5.257 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1cccnc1 239402680 QZJIDEFRERTWOZ-AANYBJPVSA-N 465.615 7.220 0 50 JKAA CN(C(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(NC(=O)[C@@H]3C[C@H]4CCCCN4C3)cc2)CC1 239761024 CJFCBDMYNMAAQG-LFKDDQTCSA-N 494.079 5.951 0 50 JKAA N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCc1nc(-c2ccccc2Cl)no1 252535952 HHPAGAGZQMRBIX-UHFFFAOYSA-N 498.395 5.972 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C[C@]4(C)[C@@H](CC[C@@H]4C4(C)SCCS4)[C@H]3CC[C@@H]2C1 257355402 AMYKQYBEEVQDIN-SGMVZLCYSA-N 450.710 5.952 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc(OCc4ccccn4)cc3)C2=C1O 409413444 DPJKOROAZHLTFH-HHHXNRCGSA-N 492.579 6.046 0 50 JKAA O=C(O)c1ccc(Oc2cc(Oc3ccc(C(=O)O)cc3)cc(Oc3ccc(C(=O)O)cc3)c2)cc1 514287183 PNPPEOGLIXXLAG-UHFFFAOYSA-N 486.432 6.158 0 50 JKAA CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)c12 1772492520 UZHCLCNZTSKOEC-LJQANCHMSA-N 459.583 5.679 0 50 JKAA CC(C)(C)c1ccc(CN(C(=O)c2cc(-c3ccc4ccccc4c3)on2)c2ccccn2)cc1 1857798560 NIGUCUSEJGTTDO-UHFFFAOYSA-N 461.565 7.034 0 50 JKAA Cc1ccc(-c2nc([C@H]3C[C@@H]3c3ccccc3)sc2NC(=O)c2ccc(Br)cc2)cc1 1857799105 NWVARULZHLDLNH-YADHBBJMSA-N 489.438 7.404 0 50 JKAA O=C(CCCNC(=O)[C@H]1CC=CCC1)N[C@H](Cc1ccccc1)c1cc(Cl)cc(Cl)c1 1875347513 WKHKACIEDOREHK-WMZHIEFXSA-N 459.417 5.646 0 50 JKAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=O)N1 1079041 YHZFSZLKBLQPLM-AREMUKBSSA-N 498.970 5.564 0 50 JKAA Cc1cc(NC(=O)c2sc3ccccc3c2Cl)ccc1NC(=O)c1cc2ccccc2o1 1148017 VMTSKZGNLAKVSO-UHFFFAOYSA-N 460.942 7.114 0 50 JKAA Cc1cc(C)n(Cc2ccc(-c3nnc(Nc4ccn(Cc5ccccc5Cl)n4)s3)o2)n1 2730681 COQBTRLIIFYRLF-UHFFFAOYSA-N 465.970 5.302 0 50 JKAA CCCc1cc(C(N)=O)c(NC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccc(C)cc23)s1 2868143 YATHRSLXIRPDQW-UHFFFAOYSA-N 489.597 5.593 0 50 JKAA CC(C)CCOC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Br 2898998 HKQUCBBBYICEDO-UYRXBGFRSA-N 450.760 5.463 0 50 JKAA O[C@H](CN(C1CCCCC1)C1CCCCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 2968248 SONAJUSNYFELMA-HSZRJFAPSA-N 473.488 7.430 0 50 JKAA COc1ccc2c(c1)c(CC(=O)Nc1ccc(Cl)cn1)c(C)n2C(=O)c1ccc(Cl)cc1 8426142 FMBYXXBOTCCMFU-UHFFFAOYSA-N 468.340 5.530 0 50 JKAA biogenic,in-vitro CN(C(=O)c1ccco1)[C@H](Cc1ccc(F)cc1F)C1CCN(Cc2cc(F)ccc2F)CC1 12000957 CZTBABKTNDPGEL-XMMPIXPASA-N 474.498 5.432 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)/C=C/c2ccc(F)cc2)C1 12162958 BNRYQDWAMWCVFH-XOJVXBCLSA-N 478.571 6.073 0 50 JKAA CN(CCc1ccccn1)[C@@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 12217852 YGSVZGVSUFRXNY-HXUWFJFHSA-N 486.666 5.148 0 50 JKAA COc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1cc2ccccc2o1 12380786 OGUZPXIGUPUQJS-AWEZNQCLSA-N 499.350 6.407 0 50 JKAA CCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1CCC12CC3CC(CC(C3)C1)C2 12413595 JTFCOFQARQESNY-UHFFFAOYSA-N 451.636 5.630 0 50 JKAA Cc1cccc(NC(=S)N[C@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1 13468324 HCONHPDUTHSFBP-FQEVSTJZSA-N 480.848 5.490 0 50 JKAA Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 13896572 CBTCTNLPHFDYAJ-UHFFFAOYSA-N 494.701 5.991 0 50 JKAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(N[C@@H](C)Cc3ccc(F)cc3)cnc2n1C 14535448 ZRSQBNQTSFDZCD-SFHVURJKSA-N 488.563 5.113 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC[C@H]3CC=CCC3)cnc2n1C[C@H]1CCCO1 14741786 IISHNDZGZLWHBU-SIKLNZKXSA-N 488.588 5.022 0 50 JKAA Cc1nc2cc(NC(=O)[C@@H]3C[C@H](Sc4ccccn4)CN3Cc3cccc(F)c3)ccc2s1 14990593 VCWZFORZYPJBEX-UNMCSNQZSA-N 478.618 5.513 0 50 JKAA CCOc1c(Br)cc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)cc1OC 15016220 WTNKSAJVWMGEET-JPYJTQIMSA-N 485.403 6.160 0 50 JKAA CCc1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 15135213 XIQJPBITKFGBFJ-UHFFFAOYSA-N 462.493 5.102 0 50 JKAA CCc1cc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C[C@@H]2CCCO2)cs1 20191890 NBQHNLCFIFAXJA-HNNXBMFYSA-N 497.473 5.786 0 50 JKAA CCn1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C(=O)NC2CCCC2)n1 20215238 NXVLFKXLVMWGRX-UHFFFAOYSA-N 487.991 5.696 0 50 JKAA O=C(c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12)N1CCC(Cc2ccccc2)CC1 20521960 JCSJDVAZEHJBQL-UHFFFAOYSA-N 464.565 5.768 0 50 JKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2cnn(Cc3cccc4ccccc34)c2)cc1 20616901 FPUJCBQYFIVIEU-UHFFFAOYSA-N 452.514 5.521 0 50 JKAA CCOc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)ccc1OCCOc1cccc(OC)c1 32670936 NJBSLILHXSRJAK-HZHRSRAPSA-N 477.488 5.035 0 50 JKAA CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OC(=O)c1ccc(Cl)cc1Cl 32671055 CIXCYYJNFBYYGU-FYJGNVAPSA-N 495.362 6.417 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C)cc2)cc1OC 33874696 XXXAJDAMOLXSEZ-OFVILXPXSA-N 479.374 6.017 0 50 JKAA Brc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(Br)cc2)cc1 140609639 LUSFLSAYXQSMPB-UHFFFAOYSA-N 490.238 8.219 0 50 JKAA CCOc1cc(CN[C@H](C)c2ccccn2)ccc1OCC(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 248095235 XILFFZIZMULQHO-SAFLGMMZSA-N 465.638 5.137 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(OC)c(OC)c2)cc1 248382186 WDYTUKUDRYHNLV-CUNXSJBXSA-N 460.530 5.353 0 50 JKAA C[C@@H](c1nc2ccccc2[nH]1)N1CC(O)=C(c2nc(-c3ccc(Br)cc3)cs2)C1=N 252479005 AZEJJGDSIASLOE-LBPRGKRZSA-N 480.391 5.772 0 50 JKAA Cc1c(C(=O)N[C@@H](Cc2ccccc2)c2ncco2)c(-c2cccc(Cl)c2Br)cn1C 1875346811 NNAIWZIGXIRXAJ-FQEVSTJZSA-N 498.808 6.118 0 50 JKAA O=C(N[C@H]1CC[C@H](c2nc3ccccc3o2)CC1)c1cc(-c2ccc(Br)cc2)[nH]n1 1875352269 ZHGNELZPIAOBRC-JCNLHEQBSA-N 465.351 5.437 0 50 JKAA COc1ccc(-c2noc(CCCCCNc3cnc4cc(Br)ccc4n3)n2)cc1 1875353293 OABFCPDBOLFALG-UHFFFAOYSA-N 468.355 5.276 0 50 JKAA CCOCCOCc1cccc(NCc2cc(F)ccc2Oc2ccc(Br)cc2)c1C 2325865732 OIVKDXVLEDMUCL-UHFFFAOYSA-N 488.397 6.854 0 50 JKAA C[C@H](NC(=O)NCc1ccc(-c2ccc3ccccc3c2)cc1)c1ccc2nc(C3CC3)[nH]c2c1 2325875437 RRELMPQUABAGCW-IBGZPJMESA-N 460.581 6.821 0 50 JKAA O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12 2325903722 BKGQDPIDYJMICU-UHFFFAOYSA-N 456.464 5.082 0 50 JKAA COc1cccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(SC)cc2)c1 635893 NOLONPAFQYONIQ-JWQCQUIFSA-N 454.555 5.221 0 50 JKAA COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccc(Br)cc1)N1NC=NC1=N2 638014 KGSBSEOZVAQGOR-BJKOFHAPSA-N 487.357 5.262 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CC[C@@H](c1ccccc1)C2 667180 WPUXCLCJMXPIOG-CQSZACIVSA-N 474.376 5.805 0 50 JKAA CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)c1 1062927 FXZABZLHGKDHMA-UHFFFAOYSA-N 462.962 5.521 0 50 JKAA CC(C)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 1145668 LYZNYXILCAJJHI-UHFFFAOYSA-N 456.995 5.682 0 50 JKAA O=C(Nc1cccc(NC(=S)NC(=O)c2cccc3ccccc23)c1)c1ccccc1Cl 1178069 QUGWWLYWYGLFDO-UHFFFAOYSA-N 459.958 5.872 0 50 JKAA Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2Cl)cc1C 2128719 LANWZCZMBCWQDI-UHFFFAOYSA-N 497.451 6.513 0 50 JKAA Cc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C(=O)c4ccccc4)c4ccccc4)cc3C2=O)c(C)c1 2593753 PVQGWEOXNUMWEM-NDEPHWFRSA-N 489.527 5.885 0 50 JKAA O=C(c1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1Cl)c1cccc(Cl)c1 2810003 HSJAZGRDUCCPOM-UHFFFAOYSA-N 459.587 7.801 0 50 JKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc5ccccc5cc4OC)c3)nc2c1 2831824 XFHLBYOIOXKCIQ-UHFFFAOYSA-N 481.577 6.346 0 50 JKAA COC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 4199844 AKNZPLGRLJFZQL-ZWKOTPCHSA-N 455.576 5.413 0 50 JKAA CC[C@H](C)C(=O)N1c2ccccc2[C@H](N(C(=O)COc2ccccc2)c2ccccc2)C[C@@H]1C 9330695 STCHVDZRUSRENI-BCQCSXDESA-N 456.586 6.011 0 50 JKAA Brc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 12194477 YCFRDBYHNWLJNY-AZGAKELHSA-N 455.355 6.845 0 50 JKAA Cc1ccc(C(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3nc2N2CCOCC2)CCC4)cc1 14888655 FOQUCFAZAHCQPI-UHFFFAOYSA-N 481.596 5.304 0 50 JKAA Cc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)NCCCc3ccncc3)cc2)cc1 14996763 KSUBUBPBYPYGAB-HHHXNRCGSA-N 467.613 5.048 0 50 JKAA COc1ccccc1N1CCN(C[C@H](O)COc2ccc(C3CCCCC3)cc2-n2cccc2)CC1 16248098 UHQFPPPADFQRLW-SANMLTNESA-N 489.660 5.096 0 50 JKAA C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 16671438 ZGBCZPRVJNMDMZ-PJEHFJQTSA-N 467.952 5.666 0 50 JKAA Clc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)c(Cl)c1 19880962 XLCPZOFJOIXYQS-IFMALSPDSA-N 464.179 7.543 0 50 JKAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCC[C@@H]1c1ccc(F)cc1 21150841 SPJNZEVOPLQCRF-QGZVFWFLSA-N 460.456 5.593 0 50 JKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 245226938 SYYNQULNAGGSSA-WKWAFRKPSA-N 459.589 6.344 0 50 JKAA CCCCCC1CCC(c2ccc(OC(=O)[C@H]3CC[C@H]([C@H]4CC[C@H](CCC)CC4)CC3)cc2)CC1 248220391 HNSOCAVSNSWNJJ-AYIJFRALSA-N 480.777 9.859 0 50 JKAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C)c(C)c3)CC2=O)cc1 334162983 SYOHCRKJHFHQEX-UPVQGACJSA-N 499.611 5.012 0 50 JKAA Cc1cc(C23C[C@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)c(C)c(C23C[C@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)c1 2134791417 HZUACZSIJRVXET-LJQPCZLASA-N 462.630 6.149 0 50 JKAA C[C@@H](OC(=O)c1n[nH]c2ccc(Br)cc12)C(=O)Nc1ccccc1-c1ccccc1 2325862474 VPMHZTUHFSSSPV-CQSZACIVSA-N 464.319 5.176 0 50 JKAA O=C(NC[C@@H](Cc1cccc2ccccc12)C(=O)O)c1[nH]c2ccc(Br)cc2c1Cl 2325877425 QSZCJUGVYYUHRP-OAHLLOKOSA-N 485.765 5.410 0 50 JKAA Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=S)N32)cc1 625293 XKUBBMHZYLUCQQ-UPVQGACJSA-N 457.986 5.778 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 714905 JOKVALZAIZKDHR-KBXCAEBGSA-N 499.276 5.831 0 50 JKAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)nn4-c4ccccc4)cc3N2)c1 1059089 WDOBCYRPLMBIPC-CTNGQTDRSA-N 496.493 5.298 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc(OCC)c1OCC 1067129 HOTSSOZYEOHXGN-UHFFFAOYSA-N 461.518 5.647 0 50 JKAA Nc1nc(CSc2nnc(-c3cccc(Br)c3)n2C2CCCCC2)cs1 1099696 CTALWVYSGSQDAS-UHFFFAOYSA-N 450.431 5.544 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)cc1 1140862 UYKZKDYFHVHENG-UHFFFAOYSA-N 479.005 5.776 0 50 JKAA C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 1147372 KUNWXSUAEAQRMJ-LJQANCHMSA-N 476.623 5.901 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2cc(C)cc(C)c2)cc1 1172280 NPKSAOWQADQKDP-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 1768573 GXCCIUYIWCLEAJ-GXDHUFHOSA-N 451.906 5.366 0 50 JKAA CCCCSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 2259092 HQHWYVLEHPZCBE-UHFFFAOYSA-N 458.671 6.803 0 50 JKAA O=c1c2c3c(sc2nc(SCc2ccccc2Cl)n1-c1ccc(Cl)cc1)CCC3 2259586 JMHPMECOKVKRTI-UHFFFAOYSA-N 459.423 6.535 0 50 JKAA C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(COc2ccc(I)cc2)o1 2763772 JHPGWVJLBREFBA-CQSZACIVSA-N 459.283 5.055 0 50 JKAA O=C(Nc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)cc1)c1cccc(Cl)c1 2826894 QCUKFSRRPCIGFL-UHFFFAOYSA-N 478.788 6.026 0 50 JKAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)CC2)cc1 2843075 IOYMKISVVCZLGF-UHFFFAOYSA-N 468.384 5.517 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Cl)cc1Cl 2873646 WPODWMMZKDQBHP-UHFFFAOYSA-N 475.703 5.070 0 50 JKAA CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1cccc(Cl)c1C 2875348 UCUYUMDECMRBKF-UHFFFAOYSA-N 465.406 5.531 0 50 JKAA Cc1ccc(C)c(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NC4CCCC4)cc32)c1 2953650 KQFJODJCRQOKRV-UHFFFAOYSA-N 456.611 6.287 0 50 JKAA O=C(c1ccco1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc3nccnc23)CC1 11789083 IDSGWOGSUWGKON-MHZLTWQESA-N 480.612 5.351 0 50 JKAA COC[C@@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 12054329 DQYJWGZISRLLIU-XCLFUZPHSA-N 475.035 5.015 0 50 JKAA CC(C)C[C@]1(C2CCN(Cc3ccc4cccnc4c3)CC2)NC(=O)N(CCc2cccs2)C1=O 12056646 GMBMWFLAXSEQLD-MUUNZHRXSA-N 490.673 5.088 0 50 JKAA CCCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 12843054 YZSDZEJECKOLEV-UHFFFAOYSA-N 477.992 5.344 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccn(Cc3ccc(C)cc3)n2)sc2c1CC[C@@H](C)C2 20367470 BIQJERLUNXAOOO-OAHLLOKOSA-N 454.621 5.022 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)sc2c1CC[C@@H](C)C2 20562762 GLMQQQZIHUIKIM-GFCCVEGCSA-N 493.029 5.506 0 50 JKAA CC[C@H]1CCc2c(sc(NC(=O)c3ccn(CC)n3)c2C(=O)Nc2ccc(Cl)cc2Cl)C1 20568528 RUEVUOOXUCXECY-ZDUSSCGKSA-N 491.444 6.291 0 50 JKAA Cc1ncsc1/C=C1\CCC[C@H]2C1=NN(C(=O)c1scnc1C)[C@H]2c1scnc1C 20602241 PNIUCFHDIMNVIK-BTMHNLSZSA-N 455.634 5.418 0 50 JKAA CCNC(=S)NN=Cc1cc(Br)ccc1OCCOc1ccc([C@H](C)CC)cc1 22130562 UYYHHVSNLGYRSD-MRXNPFEDSA-N 478.456 5.238 0 50 JKAA C[C@@H](c1cccs1)N(C)Cc1ccc(C(=O)NC2c3ccccc3-c3ccccc32)c(=O)[nH]1 64045285 FAYBKQWUUPHELY-KRWDZBQOSA-N 455.583 5.129 0 50 JKAA CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(N)c3N)cc2F)n(-c2ccccc2)n1 144436600 XUDIUIFOPPIZFP-UHFFFAOYSA-N 475.528 5.305 0 50 JKAA C[Si]1(C)N(c2ccccc2)N(c2ccccc2)[Si](C)(C)N(c2ccccc2)N1c1ccccc1 169818161 DWERHZSENAPLOR-UHFFFAOYSA-N 480.764 7.260 0 50 JKAA CO[C@@H]1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12 257349121 LPUOAEQZYUTGJX-WBNOWRQOSA-N 458.727 7.584 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@@]3(O)CC[C@@]2(O)C1 257349205 MMQIUJJMCPBCPT-SAELYBOHSA-N 474.726 6.291 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 257355654 BXBNGJWUBFCBEZ-PPWZVBCLSA-N 456.711 7.096 0 50 JKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C 1772492424 IQWDZXKZGAIZNS-RMUAZUMYSA-N 483.737 6.578 0 50 JKAA CCOc1c(Cl)cc(C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1Cl 1857799321 WGSKYGKFGHZUJX-GOSISDBHSA-N 487.814 7.089 0 50 JKAA O=C(Cc1ccc(OCc2ccccn2)cc1)Nc1nc2ccc(Br)cc2s1 1875351266 PMPZULZGYUOZKA-UHFFFAOYSA-N 454.349 5.214 0 50 JKAA Cc1sc(C)c2sc(C(=O)NCc3ccc(OCCSc4ccc(Cl)cc4)cc3)cc12 1875352067 SBUFTNFIIHGDNP-UHFFFAOYSA-N 488.099 7.334 0 50 JKAA Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1cc(Br)ccc1Cl 1064472 HZYKWVKMXCAFBO-UHFFFAOYSA-N 459.706 5.536 0 50 JKAA CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc12 1073059 XTXNIGDRPCSUSU-UHFFFAOYSA-N 465.402 5.056 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)c3ccccc3n2)c1 1074151 VZATWPBLHRHOQB-QGZVFWFLSA-N 472.541 5.427 0 50 JKAA O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1ccco1 1156557 BFJIBETWTCYICT-UHFFFAOYSA-N 464.646 5.598 0 50 JKAA CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 1233541 MNFWZFBOPHBPIM-FCCHYQJHSA-N 461.561 5.792 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc(Br)ccc1Cl 1410120 VYOSPEIHAMFIER-UHFFFAOYSA-N 463.681 5.210 0 50 JKAA COc1ccc(CSc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)s2)cc1 2195571 AQNQRZUDZALIPV-UHFFFAOYSA-N 472.444 5.877 0 50 JKAA O=C(CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccccc1)c1ccc(F)cc1 2372888 KNLVTLSLRZTQKB-UHFFFAOYSA-N 479.989 6.917 0 50 JKAA COc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2390701 OYQHFVSBXRUTGF-UHFFFAOYSA-N 464.034 7.186 0 50 JKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)c2c1 2754994 BALOHNNBGDCEAL-UHFFFAOYSA-N 493.607 6.058 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1OC 2860965 FCSHDDWRJQLOLU-UHFFFAOYSA-N 470.525 5.850 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1 2863989 QDTCJXJSLUVLGO-UHFFFAOYSA-N 467.550 6.092 0 50 JKAA O=C(O)c1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccccc3Br)[nH]2)cc1 2921351 GELUFFIZPVCGQI-UHFFFAOYSA-N 498.174 6.634 0 50 JKAA COc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)cc1 2921403 KFFZQMKZNHLENP-UHFFFAOYSA-N 478.595 8.753 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc1Br 2983721 FSHPXPXMIUIBJO-UHFFFAOYSA-N 462.394 5.098 0 50 JKAA CC[C@H](OC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)C(=O)c1ccccc1 8721659 PBAGUYCCYNAGNI-DEOSSOPVSA-N 474.354 6.483 0 50 JKAA COc1cc(CN(Cc2ccccn2)C(=O)c2cccc(Cl)c2)ccc1OCCc1cccs1 11910049 LVVOIYWBARFWJB-UHFFFAOYSA-N 493.028 6.269 0 50 JKAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C[C@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1 11981019 IZTMFCQHAYWDHM-GCJKJVERSA-N 452.620 5.057 0 50 JKAA COc1ccccc1OCC(=O)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2C)CC1 12037479 QZJNXIVUZKKJFV-UHFFFAOYSA-N 494.595 5.308 0 50 JKAA O=C(c1ccoc1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 12041415 CZHWVYADARKFKL-HHHXNRCGSA-N 472.629 5.666 0 50 JKAA C[C@@H](NC(=O)c1ccc(-c2ccc(F)cc2)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C 12056160 QKTUNKFZBKSMGW-QGZVFWFLSA-N 494.567 5.422 0 50 JKAA O=C(Nc1ccnn1C1CCN(Cc2cc3ccccc3s2)CC1)c1ccccc1Cl 12193248 ISDWKIOZSOALBS-UHFFFAOYSA-N 450.995 5.841 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 12377170 RKMIRGRBLKZNIB-UHFFFAOYSA-N 480.534 5.460 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2 12470281 SEAZDGMURKLETA-QFIPXVFZSA-N 468.981 5.564 0 50 JKAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc(OCc2ccccc2)cc1 12860434 CHPGYFQSAPMJEA-UHFFFAOYSA-N 477.516 6.300 0 50 JKAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccco3)C(=O)c3cccc4ccccc34)cc12 14967736 WJMAYQYHRCMMPR-UHFFFAOYSA-N 495.579 5.907 0 50 JKAA COc1ccccc1CCNC1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1 15007449 VUQSXJBQLCDYQH-UHFFFAOYSA-N 457.618 5.068 0 50 JKAA COc1cccc(CN2CCN(C(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)CC2)c1 16392150 GJIXUPOUAIEJJU-UHFFFAOYSA-N 471.988 5.522 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1nc(-c2ccc(C)cc2)cs1 16957036 QSFMGVCGQVAQOC-JXMROGBWSA-N 488.432 5.416 0 50 JKAA Brc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)cc1 17161013 HFCWVXWVLFCWKC-XZOQPEGZSA-N 457.331 5.253 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(-c3ccccc3)cc1)CC2 19732643 MSOVWIKZKAWXJO-PMERELPUSA-N 470.012 7.172 0 50 JKAA CCc1c(C)sc(NC(=O)c2c(Cl)cnn2C)c1C(=O)Nc1cccc(C(F)(F)F)c1 20191396 KBYWCWGKHXFHJS-UHFFFAOYSA-N 470.904 5.529 0 50 JKAA COC(=O)c1sc(NC(=O)c2cc(-c3ccccc3C)nc3c(Cl)cccc23)nc1C 20419097 TYQRGYCVVLUZPB-UHFFFAOYSA-N 451.935 5.667 0 50 JKAA COc1ccc(OC)c([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1 25583387 YBFHMFSAXAYUOQ-XUZZJYLKSA-N 483.337 5.848 0 50 JKAA O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 245240199 NGEBYTLALFOQKI-HDJSIYSDSA-N 456.449 5.092 0 50 JKAA in-vitro CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)[C@H](CC[C@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 257347961 AAESRQCFYVQWHO-CDRFACRBSA-N 470.694 6.275 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=CC[C@@]2(O)C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)C[C@H]3O 257349917 SLZZBNUTQBOBSD-VVTYXWILSA-N 472.710 6.067 0 50 JKAA Cc1cc(=O)c(C(=O)N2C[C@H]3CC[C@H]2C3)c2n1-c1ccccc1S[C@@H](c1ccc(F)cc1F)C2 257372225 DLCIYOWQLFOSRB-XOVJRCOKSA-N 478.564 5.438 0 50 JKAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)c(OC)c1 888089940 QOMJGTCJSZLNEZ-XMMPIXPASA-N 459.546 5.164 0 50 JKAA CC(=O)N1C[C@H](C)CC[C@@]12O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 1857524452 JXAZKNVJWYDQJY-AYUKDRHTSA-N 455.683 5.546 0 50 JKAA COc1cccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1F 1875302307 KBCXSRWHEQEYNQ-XMMPIXPASA-N 480.411 5.339 0 50 JKAA O=C(CN(C(=O)c1ccccc1)c1ccccc1)N[C@H](c1cc(Cl)ccc1Cl)[C@@H]1CCOC1 1875346583 IFRGHNQGWFOLOK-CLOONOSVSA-N 483.395 5.534 0 50 JKAA CCCOc1c(Cl)cc(-c2nc([C@H]3CCC(=O)N(c4ccccc4)C3)no2)cc1OCC 2325757708 TWIWGQBWVWZURO-INIZCTEOSA-N 455.942 5.488 0 50 JKAA CC(C)(C)c1csc(CC2CCN(C(=O)c3[nH]c4ccc(Cl)cc4c3Cl)CC2)n1 2325875647 YOEFXFZUGCKHOW-UHFFFAOYSA-N 450.435 6.324 0 50 JKAA CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N1 644758 IHOWXMSIDAUFOP-UHFFFAOYSA-N 457.961 5.852 0 50 JKAA Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1O 719265 FSEWSACCMMQZHO-UHFFFAOYSA-N 450.343 5.401 0 50 JKAA O=C(Nc1cccc2ccccc12)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 825573 OBGLTBPGBWNBDR-UHFFFAOYSA-N 466.850 6.474 0 50 JKAA O=C(CCc1ccccc1)Nc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 1140166 GWGXAOHOIBYVHJ-BYVQZYKMSA-N 498.582 5.655 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccc(C)cc2)cc1 1148399 QOWYRAFWHFHPNL-UHFFFAOYSA-N 486.593 5.505 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)NCc2ccco2)C1 1174340 UJVSVLHXCHFBDV-HNNXBMFYSA-N 454.567 5.814 0 50 JKAA COc1cccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)c1 2079237 QZQZQPVAXZTVTQ-UHFFFAOYSA-N 476.326 5.713 0 50 JKAA O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1cc(I)ccc1Cl 2840220 QUTOOQIMAIGZQS-UHFFFAOYSA-N 485.561 5.378 0 50 JKAA CCOC(=O)c1ccc(NC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 2851306 LLXVYSLPMOTILD-UHFFFAOYSA-N 456.571 5.203 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 2852226 KXEGASDVEKPKBS-UHFFFAOYSA-N 471.513 5.923 0 50 JKAA COc1ccc(OCCOc2c(Cl)cc(/C=C3\N=C(c4ccccc4)OC3=O)cc2OC)cc1 2946435 WRXFHNHYUVYUTC-JCMHNJIXSA-N 479.916 5.160 0 50 JKAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl 3130886 IJQVEQZNMZMPEF-OAHLLOKOSA-N 495.657 5.170 0 50 JKAA CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)c2)cc1 9720823 HCLJPFVORKYBCL-UHFFFAOYSA-N 476.485 5.112 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c(F)c1 14883010 FNUQCPFJSZHAPZ-LJAQVGFWSA-N 487.619 5.357 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)CC2CCCC2)nc1CNC(=O)c1cnn(Cc2ccccc2)c1 14992920 KRACNFDLJSBVTH-UHFFFAOYSA-N 497.599 5.344 0 50 JKAA CCc1c(C)sc(NC(=S)Nc2c(C)nn(Cc3ccccc3C)c2C)c1C(=O)OC 20191518 NAINZPSPNPXJJQ-UHFFFAOYSA-N 456.637 5.384 0 50 JKAA COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1ccc3ncccc3c1)CC2 20207529 ZJJSBJFYIAOMSF-UHFFFAOYSA-N 451.570 5.373 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3cccc(Br)c3)cc12 25576115 FVVJQDDJAAAZPB-UHFFFAOYSA-N 483.749 5.825 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 25576531 OEPQYMWTPCCXSO-JTHBVZDNSA-N 494.205 7.551 0 50 JKAA COc1ccc2cc(CN[C@H](C)c3nc4ccccc4[nH]3)c(-c3ccc(OC)c(OC)c3)nc2c1 53523502 FTNHJUCRIMYGRS-QGZVFWFLSA-N 468.557 5.655 0 50 JKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1ccc(Cl)cn1)C2 55271137 KMPPMKUMOCKJEW-UHFFFAOYSA-N 489.000 5.903 0 50 JKAA Brc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1 223288936 VSCGHXGRCSQGIE-UHFFFAOYSA-N 463.378 7.907 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC(=O)c3ccccc3)cc2)o1 238950383 XSVIYICMPRNRIR-IGKIAQTJSA-N 450.494 6.050 0 50 JKAA CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239229141 UTDUNZNSGCGVMQ-WWZBJSIVSA-N 484.596 5.158 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cc(OC)ccc4OC)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248186026 HQRZAYHIFPLNHY-RDGATRHJSA-N 450.922 5.608 0 50 JKAA COc1ccc(-c2cc(=O)oc3cc(OC(=O)[C@H](CCC(C)C)NC(=O)OC(C)(C)C)ccc23)cc1 252548774 QKNZCSQZZUOFKJ-QHCPKHFHSA-N 495.572 5.704 0 50 JKAA COC(=O)C[C@@H]1c2cc3ccccc3nc2Oc2cc(C)n(CCc3c[nH]c4ccccc34)c(=O)c21 253413594 VEIDTQLJYPLTKC-OAQYLSRUSA-N 479.536 5.230 0 50 JKAA biogenic O=S(=O)(c1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCCCC1 1775965270 YSMZDBZPWDIRRW-UHFFFAOYSA-N 452.523 5.671 0 50 JKAA CCc1ccccc1Oc1ccc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c(Cl)c1 1776003431 PBAKCBXXYIYXOO-IBVKSMDESA-N 462.977 6.440 0 50 JKAA CCN1/C(=C/C(=N)C=C2Sc3ccccc3N2CCCS(=O)(=O)O)Sc2ccccc21 1857666013 UOPGUEGTEGFAKJ-JLZBFDBGSA-N 473.645 5.211 0 50 JKAA O=C(Nc1cccc(N2C(=O)CCC2=O)c1)N(Cc1ccc2[nH]ccc2c1)Cc1cccs1 1875342216 DWGKDDWRXMAOMT-UHFFFAOYSA-N 458.543 5.117 0 50 JKAA CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O 647668 LVUACLDWUOPFJW-UHFFFAOYSA-N 452.582 5.084 0 50 JKAA COc1cc(C(=O)Nc2ccc(Oc3ncnc4sc(C)c(C)c34)cc2)cc(OC)c1OC 944628 VQHJMJJZADFHBD-UHFFFAOYSA-N 465.531 5.379 0 50 JKAA O=C(Nc1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 2132557 LDZUQSXMSPLKLG-UHFFFAOYSA-N 468.556 7.525 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1OCC 2162277 ZDUKBNFJACRFAD-WQRHYEAKSA-N 480.355 5.622 0 50 JKAA COc1cc(NC(=O)C(c2ccccc2)c2ccccc2)c(Cl)cc1NC(=O)c1ccccc1 2165836 ADTMARBWMGOYFO-UHFFFAOYSA-N 470.956 6.372 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3nc(-c4cccc5ccccc45)cs3)c3ccccc3n2)cc1 2734401 GDAGGSVOUOWMIT-UHFFFAOYSA-N 487.584 7.439 0 50 JKAA COC(=O)c1c(NC(=O)c2cccc(COCC(F)(F)C(F)F)c2)sc2c1CCCC2 2768223 NOHXUIXGAVCABI-UHFFFAOYSA-N 459.461 5.083 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CC[C@H](C(C)(C)C)C3)c(OC)c1 2837135 BGJJMCQIYQBKCG-KRWDZBQOSA-N 499.677 5.203 0 50 JKAA Cc1sc(N(C(=O)CCc2ccccc2)c2ccccc2F)nc1-c1ccc(Cl)cc1 2839713 VWGAAUSOWAVCJZ-UHFFFAOYSA-N 450.966 7.209 0 50 JKAA COc1cc(CNc2ccc(F)cc2)cc(I)c1OCc1ccccc1 2845975 MAXUBUZICVJVPM-UHFFFAOYSA-N 463.290 5.630 0 50 JKAA Nc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 2859484 WWGNGQSAAQTEKQ-UHFFFAOYSA-N 469.492 5.266 0 50 JKAA C[C@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 2883157 BFSHXVVBVYBASV-INIZCTEOSA-N 463.386 5.066 0 50 JKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCC(Cc3ccccc3)CC2)ccc1Cl 2886218 AANZXUYZGOSAFT-UHFFFAOYSA-N 483.033 5.544 0 50 JKAA COc1ccc(C[C@H]2c3c(cc(OC)c(OCc4ccccc4)c3OC)CCN2C)cc1OC 3124394 KOPLJIMOJIHJFE-QFIPXVFZSA-N 463.574 5.072 0 50 JKAA Cc1cc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCc4ccc(Cl)cc4)c(=O)c32)c(C)c1 8614220 QBCSEZCGTOOXPG-UHFFFAOYSA-N 499.014 5.295 0 50 JKAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cccc(Cl)c1 8868777 PJXDASDNQORMSP-UHFFFAOYSA-N 455.982 5.069 0 50 JKAA CSc1ccc(C(=O)NCc2nc(-c3ccc(NC(=O)Cc4ccccc4)cc3)oc2C)cc1 11788880 DVDWURPUQXWCCE-UHFFFAOYSA-N 471.582 5.483 0 50 JKAA COC[C@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 12054330 DQYJWGZISRLLIU-RBZFPXEDSA-N 475.035 5.015 0 50 JKAA Cc1ccc2nc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc3ccccc3)sc2c1 13576327 XDSHUSOWUCPMKY-UZLBHIALSA-N 455.580 5.042 0 50 JKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN23)cc1 13616678 ZYSCGBHEJCHZKB-AVRDEDQJSA-N 453.361 5.572 0 50 JKAA Cc1[nH]nc(-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)c1Oc1ccc(F)cc1 18098701 GSSHBBZBRUAXOF-UHFFFAOYSA-N 456.477 5.787 0 50 JKAA aggregator O=C([C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1c2ccccc2CCc2ccccc21 18143725 MZUINXNGBDABOZ-VBOOUTDYSA-N 478.592 5.236 0 50 JKAA CCn1c(Cc2ccc(OC)cc2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1 20214851 XCKFCRJWECGGDK-UHFFFAOYSA-N 466.588 5.042 0 50 JKAA Cc1ccc(C)c(-c2nc3ccccc3c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2C)c1 20357321 CSAQWXORXHXZOI-UHFFFAOYSA-N 470.016 6.443 0 50 JKAA COc1cc(/C=C2\N=C(c3cc(Cl)ccc3Cl)OC2=O)cc(Br)c1OC 22130566 SFNQDLVXBCHMQT-NSIKDUERSA-N 457.107 5.118 0 50 JKAA COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1Br 25583255 QMEIWQGMWVGANY-OFNKIYASSA-N 453.311 5.839 0 50 JKAA Clc1ccccc1[C@H](c1ccccc1)N1CCN([C@H](c2ccccc2)c2ccccc2Cl)CC1 25694328 SDXOMCBRHCUNSN-RNPORBBMSA-N 487.474 7.490 0 50 JKAA CC(C)C(=O)N1CCCC[C@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55224834 KNDPCZJYTJLHRX-VWLOTQADSA-N 484.084 5.468 0 50 JKAA c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1 113177298 NSXJEEMTGWMJPY-UHFFFAOYSA-N 484.602 9.548 0 50 JKAA C[C@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)c1ccccc1 169619785 DKNGMEDSYHMMPF-SOVGHPHASA-N 493.327 5.797 0 50 JKAA COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cc2c1OCO2 169677045 OENMPHULXSOBTB-IPLFRWKYSA-N 454.607 5.182 0 50 JKAA C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@@H]4CC[C@H](O)[C@@H]5C)C(=O)O 255198739 BGEBMNJNYRCNCU-RIPWTOCISA-N 472.666 5.401 0 50 JKAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 409414908 YMXUNRODJDLERY-JYFHCDHNSA-N 488.628 5.122 0 50 JKAA biogenic COC(=O)C1=C(C)N2C(=N[C@@H]1c1ccc(C(C)C)cc1)NC(=S)N[C@H]2c1ccc(C(C)C)cc1 1848443181 YGFVQHCLNFWIOR-DNQXCXABSA-N 476.646 5.270 0 50 JKAA CCCN(C(=O)CC1CCC(C)CC1)C1CCN(c2ccc3c(n2)CC(C)(C)CC3=O)CC1 1875337295 WFFGENPCOPSRKX-UHFFFAOYSA-N 453.671 5.661 0 50 JKAA Cc1cccc(F)c1C(=O)N1CC[C@H](c2cn(-c3ccc(Br)cc3F)nn2)C[C@H]1C 1875337793 FZRGGBCBETZFDU-CABCVRRESA-N 475.337 5.025 0 50 JKAA CN(C[C@@H]1CCCO[C@@H]1c1ccccc1)C(=O)NC[C@H]1c2ccccc2C(=O)N1Cc1ccccc1 1875350880 DHVWYAMUESLHKP-SAAIGDAKSA-N 483.612 5.193 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3ccccc3OC)cc12 624946 YOLQXXUVPIWBOG-UHFFFAOYSA-N 479.330 5.180 0 50 JKAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 676849 HAUFKBWCNFSXQX-HXUWFJFHSA-N 466.603 5.635 0 50 JKAA CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 716859 WBLULGDVNUJYCK-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA COc1ccc(C)cc1NC(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1 936542 OMIFSYXMEGKTFS-UHFFFAOYSA-N 459.329 5.580 0 50 JKAA C[C@@H]1C[C@@H](N(C(=O)Nc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)Nc1ccccc1 1101579 OBRZFAYICWFDHA-SKCUWOTOSA-N 476.580 7.297 0 50 JKAA O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 1184161 NLLFYJZAKCAENU-UHFFFAOYSA-N 486.874 5.332 0 50 JKAA CCOCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1 1770150 XSQICKYQGVFZFD-KRWDZBQOSA-N 454.519 5.230 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)c2ccccc12 2094308 ICVAZEYIPMPZHA-AREMUKBSSA-N 496.567 6.635 0 50 JKAA Cc1ccc(-n2c(SCc3ccc(Br)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2261014 YEEZNVQQNGQGFV-UHFFFAOYSA-N 497.483 6.689 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3ccccc3C(=O)O)c3ccccc3n2)c1 2789051 OEORQWKUUVGDEU-UHFFFAOYSA-N 499.592 5.762 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3ccc(OC(F)F)cc3)n2)sc(C)c1C 2792456 AQNSVDUKCVIYLS-UHFFFAOYSA-N 493.557 5.331 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)NC2CCCC2)c1C 2812224 AWTLCFMCIBHUKR-UHFFFAOYSA-N 469.390 5.465 0 50 JKAA COc1ccc(Cc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)cc1 2841110 SGZFQRLNABRTEY-UHFFFAOYSA-N 471.797 5.106 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(Br)c1)Nc1ccccc1-2 2914877 UGEIUBBMYZAMDD-LJQANCHMSA-N 473.396 5.705 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1cccc(Cl)c1 4017474 NREXLVXYDLHNOG-SFHVURJKSA-N 487.239 5.906 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1 8443404 RGTKXXGXLILCSN-UHFFFAOYSA-N 456.571 5.014 0 50 JKAA CCOc1ccc2nc(N3CCC[C@H](C(=O)Nc4cc(Cl)c(OC)cc4OC)C3)sc2c1 8605103 HRIWGYKSIKGAES-AWEZNQCLSA-N 475.998 5.221 0 50 JKAA COc1ccc(CCn2c(-c3ccccc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1OC 8846596 WENDBTWTCJGTIH-UHFFFAOYSA-N 499.614 7.397 0 50 JKAA O=C1N(Cc2ccc(Cl)cc2)c2ccc(Br)cc2[C@@]1(O)c1c[nH]c2ccccc12 8923747 HDSPRKRQHQIHLI-HSZRJFAPSA-N 467.750 5.367 0 50 JKAA Cc1cc(C(=O)N2CCC[C@@H]3CN(C(=O)CCOc4ccccc4)CC[C@@H]32)c2ccc(C)c(C)c2n1 12034916 UYQOOLIUIFZEDM-KCWPFWIISA-N 485.628 5.082 0 50 JKAA CC[C@@H](C)N1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4ccc5ncccc5c4)cc3c2)CC1 12151859 MDLDXJZTORIBKB-HXUWFJFHSA-N 471.601 5.335 0 50 JKAA Cc1ccn(CCC(=O)N[C@@H](C)c2nnc(SCC3CCCCC3)n2-c2cccc(Cl)c2)n1 12218469 MRHIJZOSDXJIDU-SFHVURJKSA-N 487.073 5.366 0 50 JKAA Cc1cc(=O)oc2cc(NC(=O)c3cc(-c4cccs4)nc4onc(-c5ccccc5)c34)ccc12 13641570 SCDCTCWQCGQVAP-UHFFFAOYSA-N 479.517 6.285 0 50 JKAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)c(Cl)c3)cc2)cc1 13936392 ZDIWFWHYXZFFLO-UHFFFAOYSA-N 461.996 5.267 0 50 JKAA COc1ccc(OC)c(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)c1 14995513 FNFGQWVIHIQTFQ-HSZRJFAPSA-N 494.661 5.219 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3cccs3)ccc2c1NC(=O)C1CCCCC1 15069474 JCAKGLDRPUXUKD-OAHLLOKOSA-N 471.648 5.856 0 50 JKAA Cc1ccc(C)c(-n2cc(CN(C)Cc3nc(-c4cccnc4)no3)c(-c3ccccc3)n2)c1 19336621 MZRKIIURTIIAQK-UHFFFAOYSA-N 450.546 5.233 0 50 JKAA COc1c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc(Cl)c1Cl 19812329 HTVPDCXOCDBOGX-UHFFFAOYSA-N 491.440 5.098 0 50 JKAA Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4ccc5c(c4)OCO5)nc32)c1C 20615684 RDDPTNTVXCGFHU-UHFFFAOYSA-N 453.470 5.393 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(Br)o1)CC2 22023301 KJTHVBZGGYGFQZ-QFIPXVFZSA-N 462.771 5.860 0 50 JKAA c1ccc2cc(-c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5ccccc5c4)c3)ccc2c1 111457654 AWIOMAWDKDFGDP-UHFFFAOYSA-N 456.588 10.147 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@@H]3C2)cc1OC 238937448 VMAWICBOKPDTFV-CPJSRVTESA-N 483.351 5.763 0 50 JKAA COc1ccc(OC)c(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3cccc(C)c3)C2)c1 241383365 MURWINFLNAWLFT-IBGZPJMESA-N 469.335 5.359 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC)c(OC)c2)c1 245245680 FXHMAAISMBBAMM-OFVILXPXSA-N 495.373 5.717 0 50 JKAA Fc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 247547983 VCDPHDTVUJXJME-IRLDBZIGSA-N 482.169 7.682 0 50 JKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C 252441164 IQWDZXKZGAIZNS-MBNJRBNZSA-N 483.737 6.578 0 50 JKAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc1O 409415480 LOQKXUNYDLEHGI-DEOSSOPVSA-N 459.546 5.251 0 50 JKAA FC(F)c1ccccc1-c1nc(CCC2CCOCC2)n(-c2cccc(Br)c2)n1 1875348622 WZQYOUNUVITIDJ-UHFFFAOYSA-N 462.338 5.994 0 50 JKAA O=C(Nc1cccc(-c2nc(-c3ccc(Cl)cc3)cs2)c1)N[C@H]1CCN(c2ccccn2)C1 2325874208 DNNWSWMOEXNVAI-NRFANRHFSA-N 476.005 5.926 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3F)c3ccccc3n2)c(OC)c1 656317 YALFCPNFORKGOX-UHFFFAOYSA-N 481.321 6.073 0 50 JKAA COc1ccccc1CCNC(=O)c1cc(-c2ccccn2)nc2ccc(Br)cc12 1073539 KQFMYBBXAJKNHK-UHFFFAOYSA-N 462.347 5.040 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3nc4c(C)cccc4s3)c3ccccc3n2)cc1OC 1073603 VWOSKSRHKTZADM-UHFFFAOYSA-N 455.539 6.089 0 50 JKAA Cc1ccc(C)c(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 1175579 DNBCDAUZDFJTEE-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA CC1=CC(C)(C)N(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2cc(C)ccc21 1202541 UGOICXIUDUSBAX-AREMUKBSSA-N 464.565 5.431 0 50 JKAA O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)c1ccc(Br)cc1 1770870 NOGQEQXNYZCJGL-UHFFFAOYSA-N 455.691 6.095 0 50 JKAA biogenic O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccc2c(c1)OCCO2 1823608 NFDFUGLPCSTHKO-UHFFFAOYSA-N 481.624 5.486 0 50 JKAA CCOC(=O)[C@@H](Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C)oc2c1)c1ccccc1 2093245 LBDXGQWAPDSKEV-MHZLTWQESA-N 474.509 5.469 0 50 JKAA biogenic Cc1cccc(NC(=S)NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)c1 2108614 UWAPXEIXZHGXNO-UHFFFAOYSA-N 455.583 6.124 0 50 JKAA CCc1ccc(-c2nc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)sc2C)cc1 2749596 JNXQBLSJSKRRJO-UHFFFAOYSA-N 477.633 7.765 0 50 JKAA CCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1c(F)cccc1F 2766888 PAMJEVUNMKDROX-UHFFFAOYSA-N 461.486 5.530 0 50 JKAA CCOc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(Cl)cc2Cl)cc1 2836150 RIWQHPQEFLEQST-UHFFFAOYSA-N 463.748 6.550 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2cccc(Cl)c2Cl)cc1 2871183 ODPWHQZKEZLWKC-QGZVFWFLSA-N 477.413 5.375 0 50 JKAA COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4cccc(OC)c4)ccc3c2=O)cc1 4290475 LRCGTWASGHQXNC-UHFFFAOYSA-N 486.398 5.841 0 50 JKAA biogenic Clc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccc(Br)cc2)cc1 5359153 MGFJYLWWLDGGMI-UHFFFAOYSA-N 496.821 6.519 0 50 JKAA COc1ccc([C@H]2CC(=O)c3cc(-c4nc(-c5cccc(Cl)c5)cs4)c(=O)[nH]c3C2)cc1OC 8592682 VIFTVKOMUZEHLQ-MRXNPFEDSA-N 492.984 5.749 0 50 JKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cccc2c(Br)cccc12 9359497 OTIFGBOLRYNGSG-UHFFFAOYSA-N 487.728 6.401 0 50 JKAA C[C@H](NC(=O)C1(c2ccccc2)CCCCC1)c1nnc(SCCOc2ccc(F)cc2)n1C 11784102 KHJROGLXLUVRRY-IBGZPJMESA-N 482.625 5.205 0 50 JKAA O=C(Nc1ccc(F)c(F)c1)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4F)CC3)ccc2o1 12338172 XPLCLLKFWIDHED-UHFFFAOYSA-N 498.476 5.725 0 50 JKAA O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)c1ccc(Cl)cc1 12630786 CYEHPGAWFOGWRL-UHFFFAOYSA-N 468.785 5.181 0 50 JKAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)cc1OC 14988218 IEVZLXNEKJVEMI-XMMPIXPASA-N 497.035 5.546 0 50 JKAA C[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 15024582 XEKQRBOHMVAARW-MYUZEXMDSA-N 474.387 7.559 0 50 JKAA COc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 22276058 PTEIMMXWRYVMQI-FYJGNVAPSA-N 497.956 5.078 0 50 JKAA CCN(CC)CC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2ccc(Cl)cc2)c2ccccc21 31880487 SSMPVWCSQTZZNU-NDEPHWFRSA-N 462.037 5.752 0 50 JKAA O=C(Nc1cccc(Oc2cnccn2)c1)[C@H]1CCC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1 302932080 DLHAURSSYDXGKT-LSYYVWMOSA-N 478.552 5.388 0 50 JKAA COc1ccc(-c2nc(COC(=O)Cc3csc(-c4ccccc4)n3)cs2)cc1OC 916537964 ROSKZGSGHNPIEQ-UHFFFAOYSA-N 452.557 5.237 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)Nc2nnc(C)s2)cc1C 1857798606 QNSKXFOMTAFUTR-SFTDATJTSA-N 473.602 5.539 0 50 JKAA NC(=O)c1cccc(Oc2ccc(NC(=O)c3nc(-c4ccccc4)oc3-c3ccccc3)nc2)c1 1875352098 TVFBDYCRYOPNHV-UHFFFAOYSA-N 476.492 5.547 0 50 JKAA Fc1cc(-c2noc(COc3ccccc3OCc3ccccc3)n2)cc(F)c1N1CCOCC1 2325776653 HBQNAMGVGCSPDL-UHFFFAOYSA-N 479.483 5.009 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)c1cccs1 625396 KLNBXTKDJVUTHM-UHFFFAOYSA-N 456.390 5.733 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4Cl)c3n2)cc1 649551 QUZLUHXQMVGTMY-UHFFFAOYSA-N 463.271 5.902 0 50 JKAA O=C(Nc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1 1157520 HMHPMIGDZGSYJY-MRXNPFEDSA-N 451.320 5.233 0 50 JKAA COc1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1Cl 1166760 NRRXZRCUKZMBJM-UHFFFAOYSA-N 479.385 5.221 0 50 JKAA CCOCCOC(=O)COc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 1770191 ICVBEUAQSASBCA-UHFFFAOYSA-N 480.435 5.179 0 50 JKAA CCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770254 OGLGOFOKKOMALN-INIZCTEOSA-N 454.828 5.853 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(F)cc3)o1)N(C(C)=O)c1ccccc1-2 2094506 DJKBMGBZUZLXOI-VWLOTQADSA-N 490.560 6.274 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1OC 2335908 QAZOHQWYVQLKFW-UHFFFAOYSA-N 483.549 5.792 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccccc2)cc1 2453480 VALMFVHMGPKQPQ-UHFFFAOYSA-N 485.396 5.981 0 50 JKAA CCCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)C[C@@H]1C 2466366 RSAGAOIPPXNSKS-RBISFHTESA-N 472.604 7.309 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)cc1C 2737592 BORHBGWWMULKFJ-UHFFFAOYSA-N 455.583 5.810 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CC[C@H](c1ccccc1)C2 2743565 BBSGOYQFWITANL-KRWDZBQOSA-N 471.525 6.051 0 50 JKAA CCCC[C@H](CC)c1nnc(NC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)s1 2781670 QFHNEDGVXYBRAO-NSHDSACASA-N 463.957 5.997 0 50 JKAA O=C(Nc1ccc(Cc2ccc(NC(=O)Nc3ccccc3O)cc2)cc1)Nc1ccccc1O 2832047 MZRCAVOTDAOQBM-UHFFFAOYSA-N 468.513 5.977 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccccc2C(C)C)cc1 2838428 AIBFSBJZRFKXMA-UHFFFAOYSA-N 498.648 6.766 0 50 JKAA O=C(/N=c1\scc(-c2ccc(Br)cc2)n1-c1cccc2ccccc12)c1ccccc1 3001457 UGESYFZJSWAZQK-SGEDCAFJSA-N 485.406 6.863 0 50 JKAA Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc2C1=O 3004492 DVNNGUZTKNHZBK-UHFFFAOYSA-N 475.500 5.502 0 50 JKAA O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc(Oc2ccccc2)cc1 3024309 JAFXNGRVBDAMJP-UHFFFAOYSA-N 482.330 5.386 0 50 JKAA O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCCCCC1)c1ccccc1 8666955 RRFJXYAEXSLILC-HHHXNRCGSA-N 483.612 5.119 0 50 JKAA aggregator COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc(C)cc3)cs2)cc1OC 8826600 UDINWZFLEXOCBI-XMMPIXPASA-N 490.028 7.145 0 50 JKAA CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)c2ccc(-c3ccccc3F)cc2)c(C)o1 11790043 PQQIRTABTMIMHT-UHFFFAOYSA-N 493.560 5.148 0 50 JKAA COc1ccc2cc([C@H](C)N3C(=O)CC[C@H]3CCNCCOc3ccc(F)cc3)ccc2c1 12099526 OQJZEATXYIUCLL-CYFREDJKSA-N 450.554 5.098 0 50 JKAA Ic1ccc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)s1 12376058 HOXJMDABIKJQIV-QHCPKHFHSA-N 495.385 6.786 0 50 JKAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 12573007 IQCCWIJNXDVXOZ-UHFFFAOYSA-N 474.604 5.321 0 50 JKAA COc1ccc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)Nc3ccccc3)c2)cc1C 14533591 FKRKFEFZFQAZKY-UHFFFAOYSA-N 493.629 5.089 0 50 JKAA O=C(c1sccc1Cl)N1CCC[C@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 14965483 QGMUATLZYASUNN-KRWDZBQOSA-N 478.980 6.079 0 50 JKAA CCC(CC)C(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 14974498 VRYVOQZSSLVTAY-XMMPIXPASA-N 472.025 6.112 0 50 JKAA CCOC(=O)c1ccc(NC(=O)/C(=C\C=C\c2ccccc2)NC(=O)c2ccccc2Cl)cc1 15746664 CILDKSUNWLWELV-AGPUXGRSSA-N 474.944 5.483 0 50 JKAA COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)Cc2ccc(F)cc2)cc1OC 16215172 XVFIRJLLAFTZRV-UHFFFAOYSA-N 490.531 5.180 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Cl)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 16248391 APGMMHHVOYOVRD-UHFFFAOYSA-N 473.038 5.213 0 50 JKAA Cc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4c(C)nn(Cc5cccc(Cl)c5)c4C)C(=S)N32)cc1 20607424 FZFLCHUVZWIQCU-OFNKIYASSA-N 483.062 5.258 0 50 JKAA Brc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1Br)O2 25558707 GGRAELWWKQMDLJ-IFMALSPDSA-N 484.191 6.454 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@]32C(=O)Nc3ccc(Br)cc32)cc1 35229460 CBBDTKLFHGGSSS-WIOPSUGQSA-N 490.357 5.196 0 50 JKAA CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C(C)(C)C1=O 36371316 DKRPQPNKZCSNAV-LMRXDLSYSA-N 484.765 7.855 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3ccccc3)cc2)cc1OC 239287506 CXCWZDUREKWZJN-DHIFEGFHSA-N 492.575 6.525 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C 257357441 OARSBVJBXGMAEH-DZWNXPAOSA-N 470.782 8.676 0 50 JKAA CCOC1=C[C@@H]2SC(NC(=O)[C@@H](Sc3ccc4ccccc4n3)c3ccccc3)=N[C@@H]2C=C1 334160667 JOJBSPXKXQTYQX-GPXNEJASSA-N 473.623 5.515 0 50 JKAA CC(C)CCNC(=O)CC[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]3CC[C@@]12C 334162289 RUCQZNHCAMTJQP-YHEXEFALSA-N 461.731 5.556 0 50 JKAA CN(C[C@@H]1CCCO[C@@H]1c1ccccc1)C(=O)NC[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1 1875350879 DHVWYAMUESLHKP-HNPKZYAISA-N 483.612 5.193 0 50 JKAA O=C(CN1CCC[C@@H]1Cc1ccc2ccccc2c1)N1CCc2sccc2[C@@H]1c1cccs1 1875352613 NBVTUBHCIXALSE-QDPGVEIFSA-N 472.679 6.144 0 50 JKAA CCOc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1 635583 FTSSILVLNCXODW-LJQANCHMSA-N 464.949 5.309 0 50 JKAA COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(Cl)cc2Cl)c(OC)cc1Cl 1058320 RYFVHKCSANDXJP-IBGZPJMESA-N 494.766 5.183 0 50 JKAA CCOc1c(F)c(F)c(COc2ccc3oc(-c4ccccc4)c(C(=O)O)c3c2)c(F)c1F 1797709 HXCXPONHDAOQCM-UHFFFAOYSA-N 460.379 6.332 0 50 JKAA biogenic O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc(Cl)cc1Cl 1882867 DPZJWFFDKOMVKO-UHFFFAOYSA-N 452.124 7.361 0 50 JKAA CCCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)c1ccc(OC)c(OC)c1 2105448 OTHIHUUZHCIHAX-UHFFFAOYSA-N 494.396 6.558 0 50 JKAA Cc1c(Br)c(Br)c(Br)c(Br)c1Br 2140788 OZHJEQVYCBTHJT-UHFFFAOYSA-N 486.621 5.808 0 50 JKAA Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2285097 QWJYNFSDYJHDPB-UHFFFAOYSA-N 464.591 5.284 0 50 JKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc2ccccc12 2818006 QVLIYNSQQGNFMG-UHFFFAOYSA-N 453.592 6.552 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc(OCC)c1OCC 2825030 KZVFUPIBWLARJT-UHFFFAOYSA-N 467.949 6.019 0 50 JKAA O=C(Nc1ccc(Cc2ccc(O)c(NC(=O)c3ccccc3F)c2)cc1O)c1ccccc1F 2835510 PHYCHQQRJUZTGW-UHFFFAOYSA-N 474.463 5.471 0 50 JKAA Cc1cccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nc3sc4c(c3c2=O)CCCC4)c1 2835673 URZNBCHVKNUCGU-ROUUACIJSA-N 481.687 5.516 0 50 JKAA COc1cccc(N2CCN(C(=O)c3cc(-c4ccncc4)nc4c(C)c(Cl)ccc34)CC2)c1 2867505 WAMCWAKVTRQDAH-UHFFFAOYSA-N 472.976 5.230 0 50 JKAA O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1cccc(OC(=O)c2ccccc2F)c1 2993083 HXLWFKYJTOSJEV-MOSHPQCFSA-N 466.262 5.152 0 50 JKAA CCc1ccc(NC(=O)c2sc3nc(C)cc(C)c3c2NC(=O)c2ccccc2OC)cc1 8591067 KLKKMJASTNWCEE-UHFFFAOYSA-N 459.571 5.989 0 50 JKAA CCCCOc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 8856149 AYKPPCDKFRLNIK-DIBXZPPDSA-N 485.584 5.378 0 50 JKAA CC(=O)c1ccc(OCC(=O)N2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 11782772 ZVZJDAUICZSLRT-VWLOTQADSA-N 492.579 5.193 0 50 JKAA C[C@H](CNC(=O)c1ccccc1C(F)(F)F)Oc1cccc(CN(C)Cc2ccsc2)c1 12185825 DHJJDGNXWWASKR-QGZVFWFLSA-N 462.537 5.596 0 50 JKAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3)nn12 13946324 AGXQLCZMLSCGEP-UHFFFAOYSA-N 463.950 5.889 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2cccc3cccnc23)CC1 14978761 CVEZZMGMRYRCKT-SANMLTNESA-N 488.031 6.077 0 50 JKAA O=C(c1cc(C(c2ccccc2)c2ccccc2)no1)N1CCC([C@@H](O)c2cccs2)CC1 15000229 VZXVRPIOGNRBHD-AREMUKBSSA-N 458.583 5.502 0 50 JKAA Cc1cc(OCCOc2ccc(Br)cc2/C=C2\SC(=O)NC2=O)ccc1Cl 15800568 WEBGLBZABOMOQM-YVLHZVERSA-N 468.756 5.193 0 50 JKAA COc1ccc(C(=O)Nc2ccc(C(=O)NCC3(c4ccccc4)CCCC3)cc2)cc1OC 16362103 CFHXXYYZNWOSEP-UHFFFAOYSA-N 458.558 5.198 0 50 JKAA Cc1nn(-c2ccccc2)c(O)c1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 100751421 XLHJIUNOROWIIV-DEOSSOPVSA-N 494.580 5.534 0 50 JKAA CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 226828026 MHVHYYNMBVRZLE-OYUWMTPXSA-N 486.568 5.234 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(Br)cc4[C@H]3C2)cc1 239378400 ORILXMPDFZHSJR-GGAORHGYSA-N 469.766 6.353 0 50 JKAA CC1(C)c2ssc(=S)c2-c2cc(C(=S)N3CCCCC3)ccc2N1Cc1ccccc1 253495988 YJDCJHCTKALKEH-UHFFFAOYSA-N 482.765 7.623 0 50 JKAA CC(=O)OC[C@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257350569 YMUBNMQWOJKNJR-NKDKXHLXSA-N 462.627 5.072 0 50 JKAA COc1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)ccc1OCc1nccn1C 263584770 AKRSANRPZVJSRQ-JOCHJYFZSA-N 492.579 5.485 0 50 JKAA biogenic COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)cc1 648682 MOHKAVGFUXGHQS-UHFFFAOYSA-N 491.638 5.374 0 50 JKAA CC(C)(C)c1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(Br)ccc3n2)cc1 659776 OWULHDLIJIWYEA-UHFFFAOYSA-N 453.380 5.434 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccc(C)cc2C)c1C 863431 NRUYFUMNEXIECI-UHFFFAOYSA-N 454.523 5.494 0 50 JKAA Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)n2C)c1 1110999 SBYXNNXPWOWHKV-UHFFFAOYSA-N 459.413 5.407 0 50 JKAA CC[C@@H](Sc1nnc(-c2ccc(C)c(Cl)c2)n1-c1ccccc1)C(=O)Nc1nccs1 1113391 KQWLMWKJRMCVSW-GOSISDBHSA-N 470.023 5.862 0 50 JKAA COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1137028 USBDYCPDDVFALD-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA CCOc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 1143312 NLNGIMMOVQFHDH-UHFFFAOYSA-N 493.412 5.222 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1 1820453 HEMCOVSMBRZICA-UHFFFAOYSA-N 483.424 6.534 0 50 JKAA COC1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 2143283 OOAQROTZBOJJOA-UHFFFAOYSA-N 476.619 8.764 0 50 JKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4)cc3)c2C(=O)OC)C1 2737260 IWNHGUIYJNPQJP-NRFANRHFSA-N 461.627 6.995 0 50 JKAA CC[C@H](NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)c1ccc(C(C)C)cc1 2807658 BGVSTQGFKKTNDW-DEOSSOPVSA-N 452.554 6.635 0 50 JKAA CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1 2877061 LNCNEGKPMKMBAE-UHFFFAOYSA-N 476.989 5.445 0 50 JKAA CCOc1cc(C(=O)Nc2ccc3oc(-c4ccc(OC)cc4)nc3c2)cc(OCC)c1OCC 2999340 IKJIQKQFFQFGDF-UHFFFAOYSA-N 476.529 5.952 0 50 JKAA COc1cccc(C(=O)Oc2ccccc2-c2ccccc2OC(=O)c2cccc(OC)c2)c1 3129819 MLXZTXFSPPHFOC-UHFFFAOYSA-N 454.478 5.809 0 50 JKAA CC(C)CC(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 3130668 FNQWCQSBTRAPQD-GFCCVEGCSA-N 451.634 5.138 0 50 JKAA COC(=O)c1sc2nc(CN3CCCC[C@H]3c3cccnc3)ccc2c1NC(=O)c1ccccc1 11790527 LTGFTJPLPKTBER-QFIPXVFZSA-N 486.597 5.457 0 50 JKAA Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(C(=O)c1ccc(F)cc1)C2 11981706 LJEOZVZWOMPCEM-FQEVSTJZSA-N 461.533 5.251 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2nc3ccccc3[nH]2)c2n1-c1ccccc1S[C@@H](c1ccsc1)C2 12244057 XFALLLGTGOBLCO-XMMPIXPASA-N 498.633 5.403 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3sccc3C)CC2)c1 12247477 AKAFUJFZVSYIAF-QFIPXVFZSA-N 484.691 5.297 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2-n2cccc2)cc1 12371046 YYCGXLJNHAWUIG-UHFFFAOYSA-N 474.373 5.104 0 50 JKAA CCn1nc(C)c(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)c1C 12452896 CYWSLQHHGHPVEU-RUZDIDTESA-N 464.679 5.177 0 50 JKAA Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2C)c(C)c1 15277275 VCSJSHPNIVVIAZ-UHFFFAOYSA-N 472.614 5.811 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3 25553388 DMNDLQZFHWQVAZ-PZIWLCSESA-N 454.695 7.305 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)cc2OC)cc1 25582030 GGLLLFWOZVPRSM-JYFHCDHNSA-N 493.401 6.271 0 50 JKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@]32C(=O)Nc3ccc(Br)cc32)cc1 35229463 CBBDTKLFHGGSSS-RCZVLFRGSA-N 490.357 5.196 0 50 JKAA Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 38212335 QCXNNNINRUAKEF-MNEIDLQISA-N 470.657 6.375 0 50 JKAA COc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(Cc1ccoc1)C2 67817606 BCAIODIFMZWEOK-UHFFFAOYSA-N 460.530 5.224 0 50 JKAA CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CC[C@H](Cc3ccccc3)C[C@H]12 247993529 BXOSRZUUOMOPFB-KBKXWFDOSA-N 470.016 6.133 0 50 JKAA C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@@H]4CCC(=O)[C@@H]5C)C(=O)O 255231805 MCUZNXISZNDGTB-HQNZZVEPSA-N 470.650 5.610 0 50 JKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 257350005 UAPHCBGZXBNGDZ-PLZMSRSVSA-N 454.739 8.516 0 50 JKAA CCCCC[C@H](CC)C(=O)N1CC[C@]2(CCCN(c3ccc4c(n3)CC(C)(C)CC4=O)C2)C1 1875338280 RHZJOHIQZKKMNO-KMRXNPHXSA-N 453.671 5.662 0 50 JKAA C[C@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2 1875343904 XXWKAUBGJQFAIS-OAQYLSRUSA-N 473.461 5.423 0 50 JKAA COc1ccccc1N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 660973 VIKXIUXOAVWEMG-UHFFFAOYSA-N 488.565 5.322 0 50 JKAA COc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cc5ccccc5o4)c3)nc2c1 1065403 VFUGYMRMSDNMMV-UHFFFAOYSA-N 457.511 5.685 0 50 JKAA CN(c1ccccc1C(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 1128914 YIDXJOWVLHRNCM-UHFFFAOYSA-N 458.539 5.556 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1 1171197 LARZZLXWCSNLCN-UHFFFAOYSA-N 482.359 5.393 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1179890 SQSNNRJCUNWMGQ-UHFFFAOYSA-N 489.984 5.881 0 50 JKAA CC(C)(C)CC(C)(C)c1ccc(OCCOc2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2)cc1 1761808 GAMYGTPWADDSQH-UHFFFAOYSA-N 496.673 6.241 0 50 JKAA CCOC(=O)c1c(NC(=O)Cn2cnc3sc(C)c(-c4ccc(F)cc4)c3c2=O)sc(C)c1C 1942726 HVGGVCKRZRICTO-UHFFFAOYSA-N 499.589 5.066 0 50 JKAA COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1Br 2056915 YPNQYKLPXFBYES-UHFFFAOYSA-N 453.361 6.295 0 50 JKAA O=C(COc1ccc2ccccc2c1Br)Nc1ccccc1C(=O)NC1CCCCC1 2136975 BJSPWZQERBBFHM-UHFFFAOYSA-N 481.390 5.682 0 50 JKAA Cc1cccc2c(C(=O)Oc3ccc(Br)cc3)cc(-c3ccc(Cl)cc3)nc12 2366377 XRKAWEOHNCWPJA-UHFFFAOYSA-N 452.735 6.845 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccc(Br)cc23)cc1 2577090 QJMKSJGAWYIPQH-UHFFFAOYSA-N 488.381 6.629 0 50 JKAA Cc1ccccc1C(=O)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2688124 NVTYOHFWMJPBIY-HNNXBMFYSA-N 460.110 6.205 0 50 JKAA Cc1ccsc1C=C(C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1 2706795 KDTIJBMISMMSEA-UHFFFAOYSA-N 498.448 6.755 0 50 JKAA COC(=O)c1sc2cc(NC(=O)c3ccc(COc4ccccc4OC)o3)ccc2c1Cl 2793229 DQYHAKOMGQAQGG-UHFFFAOYSA-N 471.918 5.774 0 50 JKAA C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccccc1Sc1ccccc1 2879290 NTFKMXHOUBXWJM-AWEZNQCLSA-N 481.426 5.450 0 50 JKAA O=C(COCC(=O)N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1 4556531 URAUKAJXWWFQSU-UHFFFAOYSA-N 460.703 5.991 0 50 JKAA COc1ccccc1-c1nc2cc(F)ccc2cc1CN(C[C@@H]1CCCO1)C(=O)Cc1ccsc1 11912814 JHSUWRLIKXAROC-QHCPKHFHSA-N 490.600 5.861 0 50 JKAA O=C(Cc1ccccc1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccco2)C1 12150491 DNMFREOVMQRNIV-UHFFFAOYSA-N 473.956 6.143 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)[C@@H]2CCOC2)c2n1-c1ccccc1S[C@@H](c1ccccc1Cl)C2 12331366 ZIHWOEOGODMEGQ-MZNJEOGPSA-N 481.017 5.050 0 50 JKAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccncc1)Cc1ccc(OC[C@@H]2CC=CCC2)cc1 15003540 RXWKPYMNRTXTDS-HSZRJFAPSA-N 456.542 5.388 0 50 JKAA COCc1ccc(C(=O)N[C@@H](C)c2nnc(SCC3CCCCC3)n2-c2cccc(Cl)c2)o1 15005636 HIDOUVHBBKUEET-INIZCTEOSA-N 489.041 5.824 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 16361108 QTABOHZNUCWNAJ-UHFFFAOYSA-N 450.347 5.747 0 50 JKAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1ccc(F)c(Br)c1 16677747 MINPIOUTWVHTLW-JOCHJYFZSA-N 466.358 5.094 0 50 JKAA CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)s1 20191783 SSDVIVWSOCQRKJ-UHFFFAOYSA-N 451.935 5.613 0 50 JKAA O=C(O/C(=C/c1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccccc1)c1ccccc1 20508437 OAKJWWMYPFJRIE-ZXVVBBHZSA-N 464.952 7.093 0 50 JKAA Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 20616932 CCYAWFAPGHIKIZ-UHFFFAOYSA-N 485.438 5.034 0 50 JKAA CCC(CC)(C(=O)Nc1cccc(Br)c1C)C(=O)Nc1cccc(Br)c1C 25539631 YZKDQKDTHJYOMM-UHFFFAOYSA-N 496.243 6.212 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(F)c2)cc1 25582847 IYOUVWDOVNURRT-JTHBVZDNSA-N 453.311 5.839 0 50 JKAA COC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21 97756812 NOKLJVOIZNOQMM-MHZLTWQESA-N 451.522 5.463 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccccc3Cl)C2)c1 170615724 DXTLOCLUBUGQON-QHCPKHFHSA-N 455.341 6.002 0 50 JKAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 245310107 HVEBVCCBSCCNLB-WXFUMESZSA-N 496.485 5.545 0 50 JKAA CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 257349390 NUBUNVJQINIQOX-VFTBDGCGSA-N 452.723 8.292 0 50 JKAA CC1=C[C@H](C)C[C@@H](C)[C@H](Cc2cnco2)OC(=O)C(C)=C[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC1=O 271775354 LAJRJVDLKYGLOO-RUGWZVOGSA-N 498.620 5.502 0 50 JKAA biogenic COc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1S(=O)(=O)c1ccccc1C 328598545 MVLBNJUSBUQGSG-OAQYLSRUSA-N 485.403 5.306 0 50 JKAA Cc1sc2nc(CS[C@@H](C)C(=O)NCc3ccccc3CN3CCC[C@H](C)C3)nc(O)c2c1C 481660876 RSRUNRFFGKWDKA-LPHOPBHVSA-N 498.718 5.184 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)Nc2ccc(NC(C)=O)cc2)cc1F 1775965321 VFEPDJGSZMZTHU-DNQXCXABSA-N 498.558 5.778 0 50 JKAA CC(C)N(C(=O)Cn1nc(COc2ccc(Cl)cc2Cl)oc1=S)c1ccccc1 622871 XPEZAUJISYEKEO-UHFFFAOYSA-N 452.363 5.533 0 50 JKAA CCc1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(C)cc4)N3C2=S)cc1 625282 BSYLQERMYMPDMV-AOYPEHQESA-N 451.595 5.687 0 50 JKAA Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cccc5ccccc45)n12)CCCC3 792364 ONVLKWGBVPJPJE-UHFFFAOYSA-N 459.600 5.410 0 50 JKAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 829763 LJBHIWCKADXLAS-UHFFFAOYSA-N 488.584 5.250 0 50 JKAA O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1cc(C(F)(F)F)ccc1Cl 1119352 CCSZSDIAOCPKKO-UHFFFAOYSA-N 488.959 5.541 0 50 JKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1sc2ccccc2c1Cl 1123705 FFHDPVGDJNNWGU-UHFFFAOYSA-N 478.002 5.724 0 50 JKAA COC(=O)c1ccc(Oc2c(C)oc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1 1155870 CSUCPGSYEQBGRN-UHFFFAOYSA-N 482.492 5.445 0 50 JKAA CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1OC(=O)c1cc(Cl)ccc1Cl 1163726 NQHRDMGEPWMJBD-UHFFFAOYSA-N 474.793 5.272 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1 1787295 YJBAVKXNFGIHGE-MRXNPFEDSA-N 477.538 5.413 0 50 JKAA C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c2C(N)=O)C1 1839686 NNKCIQFJHLPGKL-NSHDSACASA-N 474.007 5.012 0 50 JKAA O=C(COc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1)N1CCCCC1 2212096 VQXATMLJHVMOBW-UHFFFAOYSA-N 452.558 5.300 0 50 JKAA CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 2260814 NVVNLFYGMPFWPV-QRQCRPRQSA-N 485.964 5.958 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1C 2831839 RIIVUTPEWCDRBB-UHFFFAOYSA-N 483.618 6.560 0 50 JKAA CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1 3942155 VHHVPDKNKPNKHY-JDXGNMNLSA-N 491.651 6.035 0 50 JKAA in-vitro COc1ccc(-c2nc(-c3ccc4c(c3)C(=O)c3ccccc3-4)c(-c3ccccc3)[nH]2)c(OC)c1 6239604 NWIFUYKGMLLABH-UHFFFAOYSA-N 458.517 6.639 0 50 JKAA CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 8687433 VMCVGDDPKWQJOZ-KRWDZBQOSA-N 495.259 5.080 0 50 JKAA aggregator Cc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1C 8721839 FLSWPHLTPLRCLD-UHFFFAOYSA-N 479.440 5.028 0 50 JKAA CC1(C)C[C@@H](n2c(SCC(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)CCO1 10013999 WAQRZKRMSBABLK-KRWDZBQOSA-N 487.419 5.264 0 50 JKAA CC[C@H]1CCCCN1C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)CC1 11785956 YPJFEODMXDMTLM-NRFANRHFSA-N 494.035 5.144 0 50 JKAA CCOc1cc(CN2CCC([C@@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)ccc1O 12156621 LYCIBZJCNJRFFA-HHHXNRCGSA-N 459.634 5.141 0 50 JKAA COc1ccccc1-c1nc2c(OC)ccc(OC)c2cc1CN(C[C@H]1CCCO1)C(=O)C(C)C 12247978 GODKGGNIQAIYPP-HXUWFJFHSA-N 478.589 5.091 0 50 JKAA C[C@@H](c1cccs1)N(C)Cc1cc(-c2ncccn2)ccc1OCC(=O)Nc1ccc2c(c1)CCC2 14881803 IWWMJGYSWWVUET-FQEVSTJZSA-N 498.652 5.904 0 50 JKAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1 14974024 VPZCGLYIQFPGFB-RUZDIDTESA-N 492.019 5.059 0 50 JKAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)C1 20569382 XQIZLYRQJHJAJS-HUUCEWRRSA-N 471.570 5.181 0 50 JKAA CCCc1c(OCCCOc2ccc(Sc3ccc(C(=O)O)cc3)cc2)ccc(C(C)=O)c1O 45068683 QIEONRVDHLNOPJ-UHFFFAOYSA-N 480.582 6.245 0 50 JKAA CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 101190052 FPAWZWCFCCVLGZ-YPAWHYETSA-N 450.947 5.113 0 50 JKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(I)c(C(F)(F)F)cnc21 169794200 BNCSOAGCBQPTNQ-UHFFFAOYSA-N 468.377 6.683 0 50 JKAA in-vitro COc1cccc([C@H](CNC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c2c[nH]c3ccccc23)c1OC 222035252 JKTRLJGOXYYPJS-YGUCNWSFSA-N 488.628 5.155 0 50 JKAA COc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4ccccc4)O[C@H]3C2=O)c1 230046721 XXABJDWWKJLUQA-BHDDXSALSA-N 469.324 5.053 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@@]32C)C1 257349290 NBQNTITVZWMVQL-NWFRKIFYSA-N 468.722 7.551 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3coc4ccccc4c3=O)C2=C1O 888089816 JYHMPHNWNFFMMR-DEOSSOPVSA-N 467.525 5.253 0 50 JKAA COc1ccc([C@@H]2[C@H](c3nc(Cc4cccnc4)no3)CCC(=O)N2c2ccc(C)cc2)cc1 904678662 RMLLRFQWULAHPH-ZEQKJWHPSA-N 454.530 5.024 0 50 JKAA CC(C)(C)Sc1ccc(-c2noc(-c3ccc(CSc4nc5ccccc5[nH]4)cc3)n2)cc1 2325878125 FNINGRVUIISZES-UHFFFAOYSA-N 472.639 7.463 0 50 JKAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c(C)c1 673741 VYCOAUJDKWPOLQ-UHFFFAOYSA-N 470.594 6.332 0 50 JKAA COc1cccc(NC(=O)/C(=C\c2ccc3c(c2)c2ccccc2n3C)NC(=O)c2ccccc2)c1 823113 GJAPUHICGSWLNF-NLRVBDNBSA-N 475.548 5.750 0 50 JKAA O=C(N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 836767 CAZZUGNNNKVVQL-CQSZACIVSA-N 471.624 5.406 0 50 JKAA O=C(CS[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1ccc2ccccc2c1 855277 JFAFHJAYRIRFAW-IBGZPJMESA-N 459.354 5.150 0 50 JKAA Cc1cccc(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccc(Br)cc3)cc2)c1C 937783 TUXSXCMPSXLUER-QGZVFWFLSA-N 467.363 5.724 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(Cl)cc1 985542 PTGSLCXENKVOMU-SANMLTNESA-N 474.944 6.287 0 50 JKAA COc1cc(NC(=O)N2c3ccccc3Sc3ccccc32)c(OC)cc1NC(=O)c1ccccc1 1063946 ZJMTWNSHWFODSK-UHFFFAOYSA-N 497.576 6.791 0 50 JKAA Cc1ccc(N2CCN(C(=O)c3cc(-c4ccccn4)nc4c(C)c(Cl)ccc34)C[C@@H]2C)cc1 1073766 LNEZIYSIJBGFHP-IBGZPJMESA-N 471.004 5.918 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)COc4ccc5ccccc5c4)ccc3o2)cc1OC 1216854 HMXJNGORMHZZNV-UHFFFAOYSA-N 454.482 5.683 0 50 JKAA O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1sc2ccccc2c1Cl 1811809 GSROPWPPRQNOGO-UHFFFAOYSA-N 452.910 6.873 0 50 JKAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4ccc(-n5cccn5)cc4)cc3N2)cc1 2730165 DWQNGKWSKHXZBI-FYYLOGMGSA-N 494.521 5.310 0 50 JKAA Cc1cccc(-c2cc(C(=O)Nc3cccc(Cl)c3)c3cc(Br)ccc3n2)c1 2735944 GJBMPCAKVMISDY-UHFFFAOYSA-N 451.751 6.878 0 50 JKAA COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@]1(C)CC1(Br)Br 2761578 BLFHBQKJLYEYNH-INIZCTEOSA-N 491.176 5.175 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)NCc3ccco3)c3cc(Br)ccc3n2)cc1 2789098 DWATVECEMKQQOG-UHFFFAOYSA-N 463.375 6.530 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1 2881640 NVTQRMRCYBOCKX-UHFFFAOYSA-N 491.440 6.007 0 50 JKAA Cc1ccc(Cn2c(NCc3nc4ccccc4n3Cc3ccccc3)nc3ccccc32)cc1 2910049 GQRGSVCLXIQNIR-UHFFFAOYSA-N 457.581 6.403 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(Cl)cc3)o1)Nc1ccccc1-2 2917124 HTBULXJPOFVNHT-QFIPXVFZSA-N 464.978 6.847 0 50 JKAA c1ccc2cc(OCCOCCOCCOCCOCCOc3ccc4ccccc4c3)ccc2c1 4576979 DOAWHDGZCGGIAR-UHFFFAOYSA-N 490.596 5.517 0 50 JKAA CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Br)c4)c3)nc2c1 9892056 WKORXRRQQWSCCX-UHFFFAOYSA-N 494.414 6.508 0 50 JKAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)c1ccc(COC)o1)C2 12035158 IPKJSXVLJXKKIE-UHFFFAOYSA-N 463.555 5.741 0 50 JKAA O=S(=O)(c1ccccc1Cl)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12149798 HTQZWYNOAXWSLZ-NRFANRHFSA-N 492.062 5.393 0 50 JKAA CN(C[C@@H](O)c1ccccc1)C1CCN(c2cccc(NC(=O)CCCc3ccccc3)c2)CC1 12151833 BGTPAVPOIQCZLT-GDLZYMKVSA-N 471.645 5.282 0 50 JKAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)c1sccc1C 12158961 MLWAIMIHZGMZJC-UHFFFAOYSA-N 488.609 5.988 0 50 JKAA Cc1nc(C)c(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)s1 12204042 GRNISLYPRVIWBH-RUZDIDTESA-N 487.669 5.341 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)CCO3)CC1 12217250 GBCQDVSNQAXATL-MHZLTWQESA-N 476.592 5.258 0 50 JKAA CN(Cc1ccc2ncccc2c1)C(=O)c1cc2cc(C3(O)CCN(C4CCCCC4)CC3)ccc2o1 12245008 FCTGUOWDANCSNH-UHFFFAOYSA-N 497.639 5.869 0 50 JKAA O=C(c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1)N1CCN(Cc2ccccc2)CC1 13961140 ASPNKSWAKAQLHT-UHFFFAOYSA-N 470.520 5.064 0 50 JKAA CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccc(OCc3c(F)cccc3Cl)cc2)NC(=S)N1 16425280 KPUQCSNHZZUZHD-DEOSSOPVSA-N 496.007 5.167 0 50 JKAA COC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C 97757393 ONBIHGPMCKMSHE-XMMPIXPASA-N 477.626 5.778 0 50 JKAA CN1C(=O)[C@H](NC(=O)Nc2ccc(Br)cc2Cl)N=C(c2ccccc2)c2ccccc21 169621134 SYXAKHKISGYFKC-NRFANRHFSA-N 497.780 5.064 0 50 JKAA CCCc1ccc([C@@H]2O[C@@H](CCC)[C@H]3O[C@H](c4ccc(CCC)cc4)O[C@H]([C@H](O)CO)[C@@H]3O2)cc1 212578964 PIYNPBVOTLQBTC-WTPURCFUSA-N 484.633 5.010 0 50 JKAA Cc1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(F)cc3)[C@@](C)(O2)[C@H]1C(=O)Nc1ccc(Cl)cc1 216177681 GLCYDEZTXZFSBJ-RQTOMXEWSA-N 481.980 5.587 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc4ccccc34)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 229953166 COTZMDSNSBKJSY-ISJGIBHGSA-N 489.358 6.198 0 50 JKAA CCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(OCc5ccc(F)cc5)ccc4[C@H]3CC[C@]12C 238900502 IYDDXZIYBLCCFG-LYBGTFSKSA-N 464.621 7.363 0 50 JKAA CC(C)(C)[C@H](NC(=O)c1cc(-c2ccc(Br)cc2)on1)c1nc(-c2ccccc2)no1 334161665 DCIBFFJBKXBHHD-LJQANCHMSA-N 481.350 5.671 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](C(F)(F)F)C3)c12 1875318526 QVGGZQUCMLTMLZ-AWEZNQCLSA-N 457.374 5.632 0 50 JKAA Cc1nc2ccc3nc(NC(=O)N4Cc5cc(Br)ccc5C[C@H]4C)sc3c2s1 1875328040 VUOOROALIVVGIM-SNVBAGLBSA-N 473.421 5.956 0 50 JKAA O=C(C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)N1CC[C@@H]2CN(c3ncnc4c3CCCC4)C[C@@H]2CC1 1875338057 MWNGAMMGUAMVFK-NLPWIYRPSA-N 450.671 5.027 0 50 JKAA CCc1nc(-n2cccc2)sc1-c1nc(COCc2ccccc2)nn1-c1ccc(F)cc1 1875347689 CJTIRDCQQRZCKR-UHFFFAOYSA-N 459.550 5.600 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc3ccccc23)cc1Cl 2050024796 VIVXMMOJLYKLIQ-UHFFFAOYSA-N 496.010 7.065 0 50 JKAA COc1cc(NC(=O)c2ccccc2Br)ccc1NC(=O)c1cc2ccccc2o1 677991 LIIINLOHQOVVIB-UHFFFAOYSA-N 465.303 5.709 0 50 JKAA O=C(CSc1ccccc1)Nc1cccc2c(NC(=O)CSc3ccccc3)cccc12 692649 KBJAFCGVVKHCKJ-UHFFFAOYSA-N 458.608 6.301 0 50 JKAA CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cccc(OC(C)C)c4)nc4ccccc34)CC2)cc1 1073459 NSCNFQOAAUGJHO-UHFFFAOYSA-N 493.607 5.854 0 50 JKAA O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)c1 1073835 RSMIMZARLSPLQH-UHFFFAOYSA-N 492.966 6.133 0 50 JKAA CC(C)S(=O)(=O)c1ccc(COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 1124894 DRCMGKJJYFVIOO-UHFFFAOYSA-N 460.555 5.078 0 50 JKAA CCOC(=O)CCc1c(C)c2ccc(OCC(=O)c3ccc4ccccc4c3)c(C)c2oc1=O 1132476 QYNYRLZZSRUGKM-UHFFFAOYSA-N 458.510 5.320 0 50 JKAA biogenic CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cncc(Br)c4)c3)nc2c1 1181125 XUBAWDWDBPDLSW-UHFFFAOYSA-N 481.375 5.342 0 50 JKAA CCCC(=O)Nc1cccc(NC(=O)c2cc(Br)ccc2I)c1 1216342 GLYWAGRMBNUICM-UHFFFAOYSA-N 487.135 5.045 0 50 JKAA Oc1cccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)[nH]2)c1 2055684 AMGRQEPDNKNKLV-UHFFFAOYSA-N 470.164 6.641 0 50 JKAA CCOc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2cccnc2)cc1 2261836 HDLXGFXOPWQUEA-UHFFFAOYSA-N 457.386 6.327 0 50 JKAA Cc1ccc(C=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 2290011 BALBCXJOIFOFMT-UHFFFAOYSA-N 492.419 6.693 0 50 JKAA O=C(c1ccc(Br)o1)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 2761913 VURZGIUQXQSEHX-UHFFFAOYSA-N 488.190 5.162 0 50 JKAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCSc1ccccc1 2814517 ATBRCTLRTVVXBS-UHFFFAOYSA-N 495.453 5.097 0 50 JKAA Cc1ccccc1OCc1nnc(SCC(=O)c2ccc(Br)cc2)n1-c1ccccc1 2862703 KTLTWDMEZBIJKJ-UHFFFAOYSA-N 494.414 5.892 0 50 JKAA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2cc(Cl)ccc2Cl)C(Cl)(Cl)Cl)cc1 3039758 PUAUBDCKYIBCHS-HNNXBMFYSA-N 485.651 5.715 0 50 JKAA Cc1ccc(-c2cc3c(c(OCCc4scnc4C)c2)OCCN(C(=O)CC2CCCC2)C3)s1 12041443 BPLWSWWZAGGNPS-UHFFFAOYSA-N 496.698 6.411 0 50 JKAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(Cc3cccn3-c3ccccn3)CC4)ccc2s1 12048043 QBGLLEPJOPPCQT-OAQYLSRUSA-N 457.603 5.031 0 50 JKAA c1ccc(Cn2c(SCc3cccnc3)nnc2C2CCN(Cc3cccs3)CC2)cc1 12204657 DZZXDKPKLLZHOI-UHFFFAOYSA-N 461.660 5.455 0 50 JKAA CC(C)(C)C1CCC(OC(=O)[C@H]2CC=CC[C@H]2C(=O)OCC(Cl)=C(Cl)Cl)CC1 12381376 CFYPOLFDUUOKNT-FJBKBRRZSA-N 451.818 6.146 0 50 JKAA CC(=O)c1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccc(OCC(C)C)cc2)cc1 12382353 RLQBCJLJWBBZRD-QQXSKIMKSA-N 490.987 5.987 0 50 JKAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)c(OC)c2)C1=O 13880724 REVMNBLKNVYJHK-OEAKJJBVSA-N 477.538 5.027 0 50 JKAA CN1CCC(C(=O)N2CCC[C@H](COc3ccc(CN(C)Cc4cccc5ccccc45)cc3)C2)CC1 14993739 UJVSRSNTIPAUEX-SANMLTNESA-N 499.699 5.431 0 50 JKAA CC[C@@H](COC)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 15066837 UPUHODPBEMDLFJ-AOMKIAJQSA-N 489.062 5.405 0 50 JKAA Cc1ccc([C@H]2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1 15670998 WMMBULCASPDFRA-GOSISDBHSA-N 456.493 5.762 0 50 JKAA CCCCOc1ccc([C@@](O)(c2ccccc2OC)[C@H](CN2CCOCC2)c2ccccc2)cc1 16474451 TVBIDQIRQRZGFA-PQHLKRTFSA-N 475.629 5.226 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)sc(C)c1C 18210004 IOTFPBCQYBBANL-WBVHZDCISA-N 492.523 5.651 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCC1(c2ccccc2)CCOCC1 20450496 YEWHBLBXWJGBCE-MUUNZHRXSA-N 488.603 5.016 0 50 JKAA COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)c1 101025120 MMFNLLQRMBCXHQ-LYWOHPCHSA-N 489.571 5.514 0 50 JKAA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2ccon2)cc1 118400405 BMLGZNVPWRUVNM-IBGZPJMESA-N 488.487 6.311 0 50 JKAA CCCC[C@@H](CC)CC1(C[C@H](CC)CCCC)c2ccccc2-c2ccc(Br)cc21 138791007 JAWAIXIROBPNSH-DHIUTWEWSA-N 469.551 9.929 0 50 JKAA FC(F)(F)c1cnc(SCCCSc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1 261495052 ZCTZYOKOSIAHEW-UHFFFAOYSA-N 467.287 7.096 0 50 JKAA COc1ccc([C@H](NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)C(C)C)cc1 263585259 GUWOBZPTTOOIGA-UKILVPOCSA-N 479.621 5.136 0 50 JKAA biogenic Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3nc(-c4ccccc4C(F)(F)F)ns3)c12 1776004524 LSQPJTIKWLKPKQ-UHFFFAOYSA-N 494.502 5.733 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2-c2n[nH]c(=NC(=O)c3ccc(C)cc3)s2)cc1F 1857800934 SJWIQXBWQYRNOA-UHFFFAOYSA-N 485.544 5.188 0 50 JKAA CCc1ccc(-c2nc(Cc3ccn(-c4ccc(F)cc4)n3)n(Cc3cn4ccccc4n3)n2)cc1 1875348831 DJAJWFVQGRDYDK-UHFFFAOYSA-N 477.547 5.119 0 50 JKAA O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1ccc(Cl)c(Br)c1 641982 VQXXVNIRIGECDT-UHFFFAOYSA-N 489.178 5.449 0 50 JKAA CSc1ccccc1NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 646955 QDVQUHZBIPFPKK-RISCZKNCSA-N 456.877 5.764 0 50 JKAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccccc1SC(F)(F)F 957895 PGGSCMRUHMZWGU-AWEZNQCLSA-N 466.428 5.759 0 50 JKAA COc1cc(OC)c(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1Cl 1073622 DUTNBGMEYWOPFA-UHFFFAOYSA-N 454.313 5.873 0 50 JKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)c1 1074002 QKCFJGVKGWATGR-UHFFFAOYSA-N 461.319 5.270 0 50 JKAA O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccc(Cl)cc1Cl 1101105 GWOULIYBNHXPBO-UHFFFAOYSA-N 459.152 5.537 0 50 JKAA COC(=O)c1ccc(COC(=O)c2ccccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1 1141075 PNZKVYBYGRKPBY-UHFFFAOYSA-N 472.522 5.206 0 50 JKAA CCCOc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4Cl)c(=O)c23)cc1 1912000 YVYMNCYRQWDRMA-UHFFFAOYSA-N 453.951 5.206 0 50 JKAA COc1cc(-c2cc(=O)c3cc(OCCOc4ccc(C)cc4)ccc3o2)cc(OC)c1OC 1978121 NGLJTJNMLMGFLO-UHFFFAOYSA-N 462.498 5.252 0 50 JKAA COc1cccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)c1OC 2821868 SMJZPBJZYIVUAX-QHCPKHFHSA-N 476.533 5.490 0 50 JKAA O=C1OC(c2cccs2)=N/C1=C/c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccccc1 2823929 NXEBDXYOTGUXNB-MHWRWJLKSA-N 480.350 5.167 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1 2985054 JEIIINZWJWHYDB-UHFFFAOYSA-N 482.005 5.898 0 50 JKAA CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1OCC 8606549 RWKWOQHAZFFALP-GDLZYMKVSA-N 497.595 5.758 0 50 JKAA Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4Cl)o3)n2)cc1 9289628 CBJULABIIJBZPP-UHFFFAOYSA-N 477.398 6.206 0 50 JKAA FC(F)Oc1ccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cc1 11790553 KRTJTFPGTURXOW-UHFFFAOYSA-N 495.570 5.121 0 50 JKAA CCOCCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 14999539 IXROXQFPGJRBEH-OAQYLSRUSA-N 489.062 5.407 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)CC3CCCCC3)CC2)N(C)C(=O)c2ccsc2)c1 15001931 PUPVROBYJYKTPX-AREMUKBSSA-N 482.690 5.649 0 50 JKAA COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1Cl 16291037 YQELVAHCLVQTNZ-UHFFFAOYSA-N 458.967 5.327 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc(-c3cccnc3)nc12 20295503 SJHGDVBRPNFELD-UHFFFAOYSA-N 460.940 5.360 0 50 JKAA O=c1c2c3c(sc2nc(SCc2c(F)cccc2Cl)n1Cc1ccncc1)CCCC3 20428989 QKBCKXYCIBCTBQ-UHFFFAOYSA-N 472.010 5.865 0 50 JKAA Fc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25576913 MMFHOAYLMDPKLP-RSXGOPAZSA-N 473.345 6.984 0 50 JKAA c1ccc(CCC[Si](CCCc2ccccc2)(CCCc2ccccc2)c2ccccc2)cc1 169817314 QSRHFJNPEMCFJK-UHFFFAOYSA-N 462.753 8.241 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OCc5ccccc5)cc4)Oc4ccccc4[C@H]3C2)cc1 239339259 LXHDPPNMKLUASD-DGPALRBDSA-N 462.549 6.517 0 50 JKAA C[C@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(N)=O)c(Cl)c1 252506854 WRJUCPRGDABAGW-QEEYODRMSA-N 457.958 5.026 0 50 JKAA O=C1C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253398505 CEMJQVUURWOOAL-FQEVSTJZSA-N 496.446 5.998 0 50 JKAA biogenic Cc1ccn2c(=O)c(C(=O)Nc3ccc(Oc4ccccc4C(F)(F)F)c(F)c3)cnc2c1 302954176 AZYXGQRHVQTLCW-UHFFFAOYSA-N 457.383 5.205 0 50 JKAA COc1ccc(-c2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)no2)cc1 824692135 SWVJBJKCJNIDKU-UHFFFAOYSA-N 480.524 5.142 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc(Br)s3)C2=C1O 888090809 VVTHKPPIGBIIAS-QFIPXVFZSA-N 498.446 6.361 0 50 JKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)Cn1c(O)nc2ccccc2c1=O 888104731 JHWHHMNGIJNGJE-JPHFWNGBSA-N 487.644 5.052 0 50 JKAA O=C(Cc1ccc(C2CCCCC2)cc1)N1CCC[C@@H]1Cn1cc(C23CC4CC(CC(C4)C2)C3)nn1 1875343104 QGTOGYWFPKOVRS-SWENQFBLSA-N 486.704 6.027 0 50 JKAA O=C(Nc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cc(-c2ccccc2)nn1-c1ccccc1 1875351890 MRDOUGIFQKWOFD-UHFFFAOYSA-N 488.473 5.450 0 50 JKAA CC(C)(C)c1ccc(Cc2noc(-c3ccc4c(=O)n(-c5ccccc5F)c(O)nc4c3)n2)cc1 1875352077 SNHNSYLYEOBHTR-UHFFFAOYSA-N 470.504 5.169 0 50 JKAA Cc1c(C(=O)N2CCC[C@@]2(C)Cc2ccc(Cl)s2)nnn1-c1ccc(OC(C)C)cc1 2325839691 BFRYJUMDZYZWMR-QHCPKHFHSA-N 459.015 5.315 0 50 JKAA Cc1cc([C@H](C)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)ccc1F 2325861367 OAIDDRLSHYSHSH-IBGZPJMESA-N 465.532 5.480 0 50 JKAA Cc1sc(NC(=O)c2cc3ccccc3oc2=O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 659533 MSZMEVJSBLHSCL-UHFFFAOYSA-N 460.555 5.479 0 50 JKAA S=C(Nc1ccccc1)Nc1ccc(Oc2ccc(NC(=S)Nc3ccccc3)cc2)cc1 671872 BAKSMWRYNJWFMA-UHFFFAOYSA-N 470.623 7.097 0 50 JKAA Cc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1C 720198 OBBNYBPAXVZLJZ-UHFFFAOYSA-N 480.018 5.854 0 50 JKAA Cc1ccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5ccc(C)cc5)cc4C3=O)cc2)cc1 842476 ZOTQGZKJVNGYBA-UHFFFAOYSA-N 489.531 5.609 0 50 JKAA C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 979440 ARJHZMLXKSXNKK-RRDXFFBTSA-N 467.952 5.666 0 50 JKAA COc1cc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c(OC)cc1Cl 1071503 BIAWQALEVRWHDY-UHFFFAOYSA-N 458.852 5.257 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccccc2CC)S(=O)(=O)c2ccc(SC)cc2)cc1 1176184 XBQHCIUTRONZFV-UHFFFAOYSA-N 484.643 5.204 0 50 JKAA Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4cc5ccccc5o4)ccc3Cl)oc2c1 1176400 PKISQQHRQMMORQ-UHFFFAOYSA-N 461.930 6.330 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1ccc(Br)c(S(=O)(=O)Nc2ccccc2)c1 1212743 PSYRZWTXUIGPEN-UHFFFAOYSA-N 465.756 5.156 0 50 JKAA Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 1540228 JZCPYUJPEARBJL-UHFFFAOYSA-N 463.796 5.939 0 50 JKAA biogenic,world CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccn1 2522452 YFWZMMYSBFLFNC-UHFFFAOYSA-N 475.418 5.128 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)sc2cc(C(C)(C)C)ccc12 2735524 YMZQNFVNKSOHDW-RBUKOAKNSA-N 456.007 6.771 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccc(Cl)cc2)cc1 2837841 JRKJRHURRDZROC-UHFFFAOYSA-N 482.968 5.856 0 50 JKAA COc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccccc2)cc1Cl 2852602 IAYQZOAWXCCQBE-UHFFFAOYSA-N 487.021 5.614 0 50 JKAA COc1ccc(CCNC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1OC 2856924 GKXRNOJABACYMW-UHFFFAOYSA-N 463.628 5.818 0 50 JKAA CC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)c1 2877672 GEAGKQPPWKDOKQ-UHFFFAOYSA-N 491.396 5.338 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2994387 VZBSFWBRKZWNEI-UHFFFAOYSA-N 456.995 5.095 0 50 JKAA CC(=O)Nc1ccc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Br)c2)cc1 3121997 MGUJPWLRVQYXCN-UHFFFAOYSA-N 459.365 5.184 0 50 JKAA CCCCc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2CCCC)cc1 8773182 ANTJXSWZXNVSND-UHFFFAOYSA-N 487.069 6.384 0 50 JKAA Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c(C)c1 9845874 BRJBBJKCJFXJOC-UHFFFAOYSA-N 478.614 5.444 0 50 JKAA O=C(c1ccccc1F)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2cccnc2)C1 12152044 MZGVIQCYTMIULR-UHFFFAOYSA-N 488.946 6.155 0 50 JKAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 14978631 SHAJYIPCPDRMDD-AJJDXVGUSA-N 483.656 5.093 0 50 JKAA O=C(c1cc(-c2cc3ccccc3s2)cc(-n2cnnn2)c1)N1CCCC[C@@H]1c1cccnc1 14993754 KGCGIDVDOCOIBD-HSZRJFAPSA-N 466.570 5.306 0 50 JKAA Cn1cc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCCCC5)cc4c3)CC2)c2ccccc21 15067107 FHLYJHCBKZVABB-UHFFFAOYSA-N 471.601 5.034 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(OCc2ccccc2)cc1 15823243 QAZBGKLOVMVQPK-UHFFFAOYSA-N 496.604 5.367 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCOCC1 16401041 SPSQSGLRXXUBBK-UHFFFAOYSA-N 455.967 5.051 0 50 JKAA CCOc1ccccc1N1CCN(C(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)CC1 16676440 VBPAWRFRDMFDGQ-UHFFFAOYSA-N 465.597 5.880 0 50 JKAA CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C(C)N1 19879105 OLFQDUCSZQBJMO-UHFFFAOYSA-N 487.983 6.062 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc(Br)cc3)=NN1[C@@H](c1ccccc1)O2 19880520 LXIOLTDXJFCNKD-IFMALSPDSA-N 474.185 6.998 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H]1C[C@H]1c1ccc(Cl)cc1 20214628 WEMCBMZUOGDQQS-JKSUJKDBSA-N 481.836 6.260 0 50 JKAA COc1cc(OC)c([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 25582388 CMZNZMQLGXEXQC-CPJSRVTESA-N 485.367 6.262 0 50 JKAA CCCc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 227305028 VZKAIMHIEHYSMG-WCUAIIBCSA-N 494.566 5.340 0 50 JKAA O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253402747 GQLOHVHMMZHTOC-SFHVURJKSA-N 454.409 5.147 0 50 JKAA biogenic CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1(C)C 253597606 PTDBQIJPNPGLEF-CVWFQXNMSA-N 456.755 8.596 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc(C(=O)O)cc1)CC(=O)O3 254824958 PXLRZTWYETUUBN-KKSFZXQISA-N 492.524 5.013 0 50 JKAA biogenic CC(C)(C)[Si](C)(C)C[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(C5([Si](C)(C)C)CC5)=CC[C@]4(C)[C@@H]3CC[C@]12C 257356386 HSBJWJWLBTZUIM-HUEJZDCJSA-N 498.988 10.563 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)N[C@H](C)c2ccccc2)cc1 1775975753 LAHREUMWOUXFJJ-HCLMJZEPSA-N 493.651 6.945 0 50 JKAA COc1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cc2c1OCO2 1857524912 OENMPHULXSOBTB-RXHRXBOISA-N 454.607 5.182 0 50 JKAA COc1ccc2cc1OCCCCN(C(=O)c1n[nH]c3c1CCCC3)CCc1c([nH]c3ccccc13)C2 1857698616 ABXRTFMLTOENTI-UHFFFAOYSA-N 498.627 5.227 0 50 JKAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cncc(C)c1 1875387020 KBBXUVMNJAZEQI-MHZLTWQESA-N 473.592 5.446 0 50 JKAA COc1ccc([C@@H]2[C@@H](C(=O)NCc3ccc(C(C)=O)cc3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873324 CZVBDMXUFCXCIA-XTEPFMGCSA-N 470.569 5.007 0 50 JKAA Cc1cccc(C)c1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 660946 AUIBGCDBOKUCND-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA CC1(C)C[C@H](n2c(SCc3ccccc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1 2060625 ISTAJESRXIHYPZ-HSZRJFAPSA-N 486.681 6.701 0 50 JKAA biogenic Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)cc1 2122078 GQACGVRQFUPHNK-UHFFFAOYSA-N 470.381 6.545 0 50 JKAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1sc2ccccc2c1Cl 2395803 DITCSPCSXZWUES-UHFFFAOYSA-N 476.001 5.769 0 50 JKAA CC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)cc1 2789038 KFPHHJZQUUNBLV-UHFFFAOYSA-N 497.620 6.266 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2cc(Cl)ccc2C)cc1 2859014 JCUGUBBDFOUVEF-UHFFFAOYSA-N 464.921 5.069 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CC[C@@H](C)C2 2967642 XXUYQWMPSDKSNM-OAHLLOKOSA-N 452.551 5.915 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1cccc(C)n1)Nc1ccc(Br)cc1-2 8396894 IKLQEWRVGIOJMN-GOSISDBHSA-N 458.385 5.400 0 50 JKAA CCN(CC)C(=O)CSc1nnc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1 8443375 PNUFVSGDWPQMTI-UHFFFAOYSA-N 478.662 5.855 0 50 JKAA CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@@H]1c1cccs1 8734935 DEVJWJNKILAHEE-OAQYLSRUSA-N 461.974 5.618 0 50 JKAA O=C(Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1)c1ccccc1 8830918 FYBYFIVWTGVBTA-UHFFFAOYSA-N 459.596 5.620 0 50 JKAA aggregator CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@@H]1c1ccc(O)c(OCC)c1 10060183 SVJGSPOQFVBFLG-RUZDIDTESA-N 455.514 5.130 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1ccc(F)cc1F)CC2 11870983 NCJVINWPRWORBY-RPWUZVMVSA-N 468.569 5.060 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCC4(CC3)C[C@H]4C(=O)NCCCc3ccncc3)ccc21 12247837 GGYFFENKVZJFMT-MHZLTWQESA-N 480.656 5.561 0 50 JKAA CC(C)Cn1c(CNC(=O)[C@@H](c2ccccc2)C2CCCC2)nnc1SCc1ccncc1 12453702 HLMHMASXJHNZFW-DEOSSOPVSA-N 463.651 5.212 0 50 JKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2 12861265 HRZMQVAQWFXDNY-UHFFFAOYSA-N 475.614 5.923 0 50 JKAA O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2ccc(Cl)cc2Cl)cc1 13320724 VTOPRRPQCGUQFD-UHFFFAOYSA-N 452.341 6.070 0 50 JKAA Cc1[nH]c2ccc(C(=O)N(Cc3ccc(OCc4cccnc4)cc3)C[C@@H]3CCCO3)cc2c1C 14988770 AYMSOPIXIOXIGZ-SANMLTNESA-N 469.585 5.580 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccccc3F)CC2)c1 15004765 BIGJTKDOKDSLOW-UHFFFAOYSA-N 468.532 5.373 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)sc2c1CC[C@H](C)C2 20168429 IEGOILCEOJUSNI-KRWDZBQOSA-N 484.621 6.826 0 50 JKAA CCc1cccc(CC)c1NC(=O)CSc1nc2sc(C)cc2c(=O)n1Cc1cccnc1 20213413 SWIPJERNBFEIFC-UHFFFAOYSA-N 478.643 5.065 0 50 JKAA Cc1scc(-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)c1-c1ccccc1 20294147 LUXMXSXYHLQOHG-UHFFFAOYSA-N 477.640 5.860 0 50 JKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccn(Cc4c(Cl)cccc4Cl)n3)sc21 20616175 KZVIZLFKIXQAAX-UHFFFAOYSA-N 474.295 5.458 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(OC)c(C)c1OC)CC2 22023304 KTJHCBQIWBTQIG-AREMUKBSSA-N 467.993 5.831 0 50 JKAA FC(F)(F)Oc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 25579346 PNXSJGAKSGNJAD-UNMCSNQZSA-N 489.291 6.590 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 253386456 WUUTTWOYDXMEST-GSTLAZBSSA-N 482.967 5.292 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3nsnc3c2)CC1 299769247 LBYKORIHNCPYBV-SANMLTNESA-N 492.620 5.327 0 50 JKAA COc1ccc([C@H](CC(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)c2cc3c(cc2O)OCO3)cc1 824654076 GSEAZILESAKHGS-XUZZJYLKSA-N 484.552 5.327 0 50 JKAA biogenic CC(C)(C)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NCc1ccccc1 1848349950 HKQFYPRYZQZAHT-KRWDZBQOSA-N 491.501 5.742 0 50 JKAA Cc1csc([C@](O)(CC(=O)N(C)C[C@H](C)Cc2ccc(C(C)(C)C)cc2)C(F)(F)F)n1 1875343468 KHRZHERAODHYMA-IVZQSRNASA-N 456.574 5.226 0 50 JKAA CC(C)Oc1cccc(/C=C/c2nc(-c3cc4cc(Br)ccc4[nH]c3=O)no2)c1 2325864617 UHKWRRBDODGTQW-RMKNXTFCSA-N 452.308 5.298 0 50 JKAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CCCC3)c1 644111 SQPDIRBVJZTGIX-UHFFFAOYSA-N 454.523 5.288 0 50 JKAA COc1cc2c(cc1OC)C1(CCOCC1)CN(CC[C@H](c1ccccc1)c1ccccc1O)C2 755131 PJAQNPHFXJNCAR-XMMPIXPASA-N 473.613 5.495 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3n2)cc1 995762 VFDUHWDJVTWKIA-UHFFFAOYSA-N 471.988 5.916 0 50 JKAA O=C(NC(=S)Nc1ccc(Br)cn1)c1cc(-c2ccccc2)nc2ccccc12 1002718 DFSGYEZFTYQZRR-UHFFFAOYSA-N 463.360 5.186 0 50 JKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc2c(c1)OCO2 1050277 WOJKMKPLQQABSF-UHFFFAOYSA-N 452.582 5.687 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CCC3)cc1 1061004 SOOIEZFIDKUASC-UHFFFAOYSA-N 452.507 5.057 0 50 JKAA CCOc1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OCC)c1OCC 1146053 BKMUOZJFEBOINM-UHFFFAOYSA-N 465.390 6.173 0 50 JKAA Cc1cc(-c2ccc(NC(=O)/C=C/c3ccco3)c(C)c2)ccc1NC(=O)/C=C/c1ccco1 1157005 CKKOUGDWNWIQBC-UTLPMFLDSA-N 452.510 6.460 0 50 JKAA COc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 1163781 WTYRMYADVHQXAE-UHFFFAOYSA-N 493.412 5.140 0 50 JKAA O=C(N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccc(F)cc1 1170962 YSAIGQGOQICIDY-GOSISDBHSA-N 470.784 5.392 0 50 JKAA O=c1c2c3c(sc2nc(SCc2ccccc2F)n1-c1ccc(Cl)cc1)CCCC3 1827417 IELDNDPIWUHRJJ-UHFFFAOYSA-N 456.995 6.411 0 50 JKAA C[C@@H]1CCc2c(sc3nc(SCC(=O)NCCc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 1895956 OBMMDITWKKAYSL-GOSISDBHSA-N 489.666 5.023 0 50 JKAA CCCCc1ccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1 2734082 XUNDJFKKRQSJCH-UHFFFAOYSA-N 459.387 7.259 0 50 JKAA COc1cccc(C(=O)Oc2ccc(Oc3ccc(OC(=O)c4cccc(OC)c4)cc3)cc2)c1 2749098 UEWYPZARUGVINC-UHFFFAOYSA-N 470.477 5.935 0 50 JKAA COC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 2766065 CRBMHGXMLLNFRO-UHFFFAOYSA-N 475.957 5.469 0 50 JKAA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc(Br)cc5)o4)nc3c2c1C 2799742 OCWSVKWWPSOZPV-UHFFFAOYSA-N 499.346 5.036 0 50 JKAA CC(C)C[C@H](NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 2859524 IINLKQSIESSNOI-INIZCTEOSA-N 469.463 5.993 0 50 JKAA CC(C)(C)SCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 2990909 LLFPUDYSAOVFTF-UHFFFAOYSA-N 482.671 5.344 0 50 JKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)CSc1ccc(Cl)cc1 2996881 SBCLMRAMYJXOJR-UHFFFAOYSA-N 484.071 6.530 0 50 JKAA CCC(C)(C)c1ccc(OCCCC(=O)Nc2cc(Cl)c(C)c(Cl)c2O)c(C(C)(C)CC)c1 3001623 RFMUZTLAUKKPJK-UHFFFAOYSA-N 494.503 8.180 0 50 JKAA Cc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl 3142374 HGYOMUBCBYEBGT-OAHLLOKOSA-N 451.206 5.061 0 50 JKAA O=C(Cc1cccs1)N1CCC(n2c([C@@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 11788272 PWYBUEWAUCHBMW-FQEVSTJZSA-N 463.525 5.374 0 50 JKAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)Cc1c(C)nn(-c3ccccc3)c1C)O2 11813761 GLSVYJFEEPYETK-RUZDIDTESA-N 479.580 5.021 0 50 JKAA COc1ccc(-c2ccc(C(=O)NC[C@H]3CCC4(CCN(Cc5ccc(F)cc5)CC4)O3)o2)cc1 11841352 PREQPLRFSHWLDW-XMMPIXPASA-N 478.564 5.038 0 50 JKAA O=C(NC(NCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1 12429018 AOLKWKCPLMIMGH-UHFFFAOYSA-N 468.869 5.697 0 50 JKAA CCn1nc(C)c(CN(C)Cc2nc(-c3ccccc3NC(=O)c3ccsc3)oc2C)c1C 14886114 JZZHITQRZRFUPA-UHFFFAOYSA-N 463.607 5.429 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3cccs3)=NN1[C@H](c1ccc(Br)cc1)O2 17265350 FTEWZNXBIBXQGM-XLIONFOSSA-N 480.214 7.060 0 50 JKAA CCC(CC)C(=O)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3 20202230 ATTZLEHUYKREOA-UHFFFAOYSA-N 461.606 5.118 0 50 JKAA Cc1sc2nc(SCc3cccc(Br)c3)n(Cc3ccccn3)c(=O)c2c1C 20343384 TUYBXKMFXJKRNE-UHFFFAOYSA-N 472.433 5.573 0 50 JKAA CC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)cc1 20468157 UOLHUGOGINLJFK-UHFFFAOYSA-N 475.869 5.451 0 50 JKAA CCCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)s1 20568477 RIUBNEMGOVMJQZ-UHFFFAOYSA-N 464.974 6.608 0 50 JKAA Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C 28473960 PLHJCIYEEKOWNM-MHZLTWQESA-N 489.406 5.496 0 50 JKAA in-vivo CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccccc3)ccc21 40976424 MSJISJDTJJYBFT-UHFFFAOYSA-N 468.641 6.557 0 50 JKAA in-vitro COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@]3(c3ccccc3)C2=O)cc1 245242238 PAOUSIQTYVKBIL-HRHHFINDSA-N 476.532 5.068 0 50 JKAA CC(=O)NC[C@@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 253498084 CNHACNVJEKRLHF-ZUHIVBMASA-N 455.683 5.761 0 50 JKAA COc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)cc1O 254382013 VCMBEXOPWDHANP-OXQOHEQNSA-N 494.540 5.029 0 50 JKAA C/C(=C/C=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 409414455 WIDIORLKUZCAMX-CCHPOZGTSA-N 492.747 9.005 0 50 JKAA O=C(c1nc(-c2ccccc2)n2c1CCCCC2)N(c1ccc(O)cc1)S(=O)(=O)c1ccccc1 743486659 OEMJSPSLYBYXFK-UHFFFAOYSA-N 487.581 5.018 0 50 JKAA COc1ccc2c(c1)c(-c1nc(-c3ccccc3)c(-c3oc(C)cc(=O)c3O)[nH]1)cn2C(C)C 1848442831 KVUVIEWYGHWRIY-UHFFFAOYSA-N 455.514 5.922 0 50 JKAA Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2ncccc2c1F 2325875665 ZGQTUYMRUAGQBN-UHFFFAOYSA-N 467.422 6.206 0 50 JKAA COc1cc(NC(=O)COc2ccc3ccccc3c2)ccc1NC(=O)c1cc2ccccc2o1 677932 WNDDTZMTXJMPNL-UHFFFAOYSA-N 466.493 5.864 0 50 JKAA O=C(OCc1ccccc1)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 707245 AVKNGGQVEJDOCE-HCXPYDJZSA-N 485.539 5.440 0 50 JKAA CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3cccc(F)c3)N(C)C2=S)cc1 1112963 BQRSXKOJGWZIHZ-KQWNVCNZSA-N 462.546 5.408 0 50 JKAA CCN(CC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N(CC)CC)cc3)cc2)cc1 1702740 RLGLWXIZAZFGGV-UHFFFAOYSA-N 458.606 5.884 0 50 JKAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1 2103421 GIBGIQLCWOLRHU-WDYNHAJCSA-N 493.651 7.380 0 50 JKAA CC(C)c1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c3ccccc3n2)cc1 2759975 OOCJGPDRRSHTGZ-UHFFFAOYSA-N 453.542 5.216 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 2842012 METGXZCEERHVLL-UHFFFAOYSA-N 487.021 5.307 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Cl)c(Cl)c1)N(c1nccs1)C3=O 2851273 AYBHZFUGUJSPPT-SFHVURJKSA-N 457.338 5.923 0 50 JKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cc(Br)ccc4Cl)c3)oc2c1 3002624 IPWGMWKPOMRFDJ-UHFFFAOYSA-N 476.157 7.125 0 50 JKAA COc1ccc([C@@H](OC(=O)N[C@H](O)C(Cl)(Cl)Cl)P(=O)(OC(C)C)OC(C)C)cc1 3185571 ZDGIJDUGLZAVLK-LSDHHAIUSA-N 492.720 5.152 0 50 JKAA COc1ccccc1C(=O)N/C(=C\c1ccc(Cl)cc1)C(=O)NCCc1c(C)[nH]c2ccccc12 3626706 LMCMQVZCVZOTEA-UQQQWYQISA-N 487.987 5.268 0 50 JKAA COc1cc2c(cc1NC(=O)c1ccc(COc3cc(Cl)ccc3Cl)o1)oc1ccccc12 8455167 BAZQTZUHJDBXBS-UHFFFAOYSA-N 482.319 7.326 0 50 JKAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2Cl)cc1OC 8834376 VCCCSYKCIVDQRM-RUZDIDTESA-N 467.949 5.162 0 50 JKAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)c4ccc(C)cc4C)c(C)o3)c2)cc1 12005460 HZMGDHJOJQTVHC-UHFFFAOYSA-N 483.568 5.523 0 50 JKAA Cc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2cccc(Cl)c2)cc1 12461981 PLRWIEJSEIVEFR-UHFFFAOYSA-N 459.980 8.088 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@H](C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1 15446427 WPCUPMFUJBWUFE-HOYKHHGWSA-N 494.588 5.016 0 50 JKAA COc1cc(NC(=O)c2cccc(Br)c2)ccc1NC(=O)c1cc2ccccc2o1 15769036 KYOVATFZQQIBJD-UHFFFAOYSA-N 465.303 5.709 0 50 JKAA Cc1cc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)cc(-c2nc3ccccc3s2)c1O 16269629 PWTOULRMFLAHPN-UHFFFAOYSA-N 491.682 6.397 0 50 JKAA CCc1c(C)sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1C(=O)N1CCOCC1 16392347 AUZQNRVGCIHQFP-UHFFFAOYSA-N 485.609 5.559 0 50 JKAA CCCCCOc1ccc(/C=c2/sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1OC 19913106 ASFMQJXGOSAQHA-UDWIEESQSA-N 490.412 5.250 0 50 JKAA CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 20191763 PQMACXUTQGYVMH-UHFFFAOYSA-N 465.962 6.003 0 50 JKAA Cc1nn(C)c(Cl)c1CN1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2ccoc2C)CC1 20272005 LZSFZXDDYCPIBU-XMMPIXPASA-N 487.019 5.018 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1 20784030 JMGNWAWVAOAAEZ-JOCHJYFZSA-N 456.540 6.172 0 50 JKAA CCCCn1c(=O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(O)c2ccccc21 100464459 ORKKZDQQJSNWOV-UHFFFAOYSA-N 477.630 5.684 0 50 JKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)C1 101193092 VZDTXPBSLUUCHJ-DNNRVTFUSA-N 452.546 5.646 0 50 JKAA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 238901300 LFKSTPLPVXVNTB-NJDAHSKKSA-N 473.743 5.698 0 50 JKAA CN1C(=O)[C@@H]([C@H](c2ccc(C(C)(C)C)cc2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 248203827 YJTWGHUUHVWPGJ-PBROBROCSA-N 494.591 5.019 0 50 JKAA COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2c3ccccc3C[C@H]2C)cc1 251878115 UOEMWVSJZUEONO-IIMAJNMQSA-N 475.592 5.977 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C[C@H](O)[C@@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1 257349255 MUKOGWNBXRLZHQ-TYRBMIOQSA-N 474.682 5.335 0 50 JKAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3c(C)cccc3C)CC2=O)cc1 334161520 BNNSBQCXSRNUTK-LADGPHEKSA-N 499.611 5.012 0 50 JKAA C[C@@H](C(=O)O)N(Cc1c(F)cccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21 380903400 VUEKRTLWPULBNP-HNNXBMFYSA-N 453.897 5.703 0 50 JKAA CCc1ncc(CN(CC(=O)O)C(=O)c2cccc(CSc3cc(Cl)cc(Cl)c3)c2)s1 1875348769 CBYQXSZEAHLPDG-UHFFFAOYSA-N 495.453 6.032 0 50 JKAA CC(C)(C)Cc1nc(-c2cccc(C(=O)Nc3ccc(NC(=O)OC(C)(C)C)nc3)c2)no1 2325776739 QQIGHMKILFCGCF-UHFFFAOYSA-N 451.527 5.320 0 50 JKAA CC1(C)Cc2ccccc2C(c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)=N1 719815 CCUGZUGCOUUIAV-UHFFFAOYSA-N 457.546 6.798 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1)c1ccc(Br)cc1 850594 QSYFPBCSXVGFQZ-UHFFFAOYSA-N 474.152 5.716 0 50 JKAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1 1072178 WIFOTPMPVWCQCU-UHFFFAOYSA-N 454.514 5.193 0 50 JKAA COc1ccc(NC(=S)N[C@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 1232972 CGZYSFJNMHJWLW-FQEVSTJZSA-N 496.847 5.190 0 50 JKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nnc(C)s1 1815268 WWZRHLMRZUDPEN-UHFFFAOYSA-N 451.689 6.048 0 50 JKAA Cc1ccc(C)c(-c2csc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(=O)OC(C)C)c1 2089893 QHUVRYDTELZIPO-UHFFFAOYSA-N 477.413 7.548 0 50 JKAA Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@@H]2c1cccc(Br)c1 2255266 PZLAQUPOYSUPAB-XZOQPEGZSA-N 475.321 5.392 0 50 JKAA O=C(CCCNC(=O)OCc1ccccc1)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 2433559 DGVJRISVCHUOOV-UHFFFAOYSA-N 473.481 5.197 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(Cl)c(Cl)c3)n2-c2ccccc2)c1 2507692 AKKLVBMELXNRAU-UHFFFAOYSA-N 498.439 6.225 0 50 JKAA Cc1ccc(C)c(N[C@@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2ccc(Br)cc2)c1 2819334 PLHWEWHUWWIARC-QHCPKHFHSA-N 494.385 5.546 0 50 JKAA CCOc1ccc(-c2nc(N(C(=O)Cc3ccccc3)c3ccc(C(=O)OC)cc3)sc2C)cc1 2838977 QSIDBVJGBZXFLU-UHFFFAOYSA-N 486.593 6.211 0 50 JKAA S=C(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)Nc1ccc(Br)cc1Cl 2854066 NMGFPEVGLFOGPA-UHFFFAOYSA-N 491.629 5.858 0 50 JKAA COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 2859703 AVEMMRGPVOPSNX-JOCHJYFZSA-N 494.330 5.632 0 50 JKAA C[C@@H](Oc1ccc(C(=O)NCCc2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl 2871587 KEPTVVJUYUDUFN-MRXNPFEDSA-N 457.357 5.372 0 50 JKAA CSc1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)c1 2875736 GINYDJYCQSYGDW-UHFFFAOYSA-N 495.453 5.858 0 50 JKAA Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCCC(=O)Nc1ccccc1 2891026 ZFZARTKPBPRVHY-UHFFFAOYSA-N 465.406 5.254 0 50 JKAA COc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 3001269 GSBAAHCJIMCZLE-ODLFYWEKSA-N 468.292 5.566 0 50 JKAA CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4oc5ccccc5c4C)ccc3Cl)nc2c1 3002710 SHGQXXJPGSNBRZ-UHFFFAOYSA-N 489.984 6.892 0 50 JKAA Cc1cc2nc3s/c(=C/c4ccccc4OCc4ccc(Cl)cc4Cl)c(=O)n3c2cc1C 6794313 AJRGAAILMSWFQV-FOKLQQMPSA-N 481.404 5.960 0 50 JKAA O=C(CC1CCCCC1)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 11963308 SMJMGYFLVUYBLK-JOCHJYFZSA-N 463.544 6.041 0 50 JKAA Cc1nc(N2CCC(C(=O)NCC[C@]3(c4ccccc4)CCOC(C)(C)C3)CC2)nc2ccccc12 15067377 ZBTROWAAPQMTHN-PMERELPUSA-N 486.660 5.188 0 50 JKAA COc1ccc(-c2cs/c(=N\c3ccc(Cl)cc3)n2CCc2ccccc2)cc1Br 15746443 CMACZYXXDXQRRJ-PNHLSOANSA-N 499.861 7.116 0 50 JKAA Cc1ccccc1-c1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c2cccc(Cl)c2n1 20419080 PXJXTTLXOQTQSF-UHFFFAOYSA-N 455.001 6.959 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1OC 25579076 GVSVONRREBTFCW-HYBUGGRVSA-N 499.792 6.362 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)N3CCN(CC)CC3)c3cc(Br)ccc3n2)cc1 55048444 TVHOJFPYZJMZPK-UHFFFAOYSA-N 480.450 5.785 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C=CC4=C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 257348964 KJRLFFDMSLSIGS-NQUQORFASA-N 488.756 9.029 0 50 JKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]1C(=O)C[C@@H]1[C@H]3CC[C@@H](Oc4ccccc4)C[C@H]3CC[C@@H]21 261490486 MWOKEIBFVFMCKD-UFVWEGHLSA-N 452.635 6.081 0 50 JKAA O=C(O)[C@H]1CS[C@@H](c2ccc(F)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241151 ZRCLKMDFVLVSFF-PKTZIBPZSA-N 467.493 5.415 0 50 JKAA CC(=O)c1c(O)c2c(CC(=O)O)c(-c3ccccc3)oc2c2c(CC(=O)O)c(-c3ccccc3)oc12 1857526364 COCRENIPQXLQMN-UHFFFAOYSA-N 484.460 5.675 0 50 JKAA O=C(c1cccnc1Cl)N(C(=O)c1cccnc1Cl)c1ccccc1-c1ccc(Cl)cc1 1857781289 FWTFCVXAIDRTBV-UHFFFAOYSA-N 482.754 6.591 0 50 JKAA Cc1nc(C(C)(C)C)[nH]c(=N[C@@H]2CCC[C@H]3CN(C(=O)C(C)(C)C4CCCCC4)C[C@@H]32)c1C 1875338075 NDOBBDABIIVDNA-ACIOBRDBSA-N 454.703 5.458 0 50 JKAA Cc1ccccc1[C@H](C)c1nc(-c2ccc(N3CCCC3)cn2)nn1[C@@H](C)COc1ccccc1 1875348192 IVLIOMCPKHWGLV-GOTSBHOMSA-N 467.617 6.041 0 50 JKAA Cc1cccc(C)c1-n1nc(-c2cnn(C)c2)nc1Cc1c[nH]c2cc(Br)ccc12 1875348230 JYFCZHPUVPVLDL-UHFFFAOYSA-N 461.367 5.119 0 50 JKAA CCCCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)n(-c2ccccc2)c2ccccc12 1875390545 PALUQJNFPNWLFS-UHFFFAOYSA-N 460.961 6.883 0 50 JKAA O=C(Nc1nnc(-c2ccc(Cl)cc2F)s1)c1ccc(Oc2ccc(Cl)cc2)c(F)c1 2325871715 WFQZAUYQOHKTQN-UHFFFAOYSA-N 478.307 6.835 0 50 JKAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1Cl 633439 TVFHDFCSZQMNIF-UHFFFAOYSA-N 465.962 5.087 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(C)c4ccc(OC(F)(F)F)cc4)c3n2)cc1 720023 FJXUMEMBFKHYCT-UHFFFAOYSA-N 476.405 5.818 0 50 JKAA COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)Nc2ccccc2OC)cc1 1136839 VQHROVIAQYHUCI-UHFFFAOYSA-N 495.535 5.461 0 50 JKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc(Br)s1 1149837 GZTDJBKMPBOKRZ-NRFANRHFSA-N 476.779 5.171 0 50 JKAA CC1(C)Cc2c(sc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 1149944 PWDNNJGRINKABP-UHFFFAOYSA-N 477.611 5.029 0 50 JKAA O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(Br)o1 1212349 QEQHVEBIEMNRGG-UHFFFAOYSA-N 452.091 6.409 0 50 JKAA O=c1c2c(nc(SCc3ccccc3)n1-c1ccccc1)-c1ccccc1CC21CCCC1 2071319 WYDDVUDNCICPSX-UHFFFAOYSA-N 450.607 6.560 0 50 JKAA biogenic CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1 2246625 ZIJXLXQHRXFNCJ-UHFFFAOYSA-N 465.962 6.062 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1 2262977 NHAYIQDAFWRTQN-UHFFFAOYSA-N 470.381 5.732 0 50 JKAA O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)N1CCc2ccccc2C1 2781147 VQKVWFQCTBGKNN-UHFFFAOYSA-N 490.407 5.388 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)c2cccc(C)c2C)cc1 2813057 VZMUDVDPIYRWOU-UHFFFAOYSA-N 491.440 5.430 0 50 JKAA CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)c1 2862349 PTWNCECSLZXBSW-DEOSSOPVSA-N 459.929 5.981 0 50 JKAA COc1ccc(C(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1OC 8817416 LQRGQDYBBDCVBD-UHFFFAOYSA-N 453.010 5.476 0 50 JKAA O=C(Cc1ccccc1F)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 11784913 RCOMNZFIHUDTLO-UHFFFAOYSA-N 475.495 5.116 0 50 JKAA CC[C@@H](C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cccc5cccnc45)cc3c2)CC1 12283674 SFQDHOOUXSDFKT-OAQYLSRUSA-N 485.628 5.583 0 50 JKAA C[C@H](O)c1cccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)c1 12383747 GPIAKAISVYDFDB-PSOPSSQASA-N 454.836 5.095 0 50 JKAA CCOc1ccc([C@H]2Nc3c(sc4nc(C)cc(COC)c34)-c3nc4ccccc4n32)cc1 12411783 SIDKGUJCBNUNKN-DEOSSOPVSA-N 456.571 6.139 0 50 JKAA O=C(CC[C@@H]1CCCN(C(=O)CSc2ccccc2)C1)Nc1ccc(C(F)(F)F)cc1 12592876 AROZQOUMBBRMSL-KRWDZBQOSA-N 450.526 5.455 0 50 JKAA O=C(Oc1ccc(Br)cc1)[C@H]1CCC[C@@H](C(=O)Oc2ccc(Br)cc2)C1 14010897 GKUDIRAIFQYWFF-OKILXGFUSA-N 482.168 5.529 0 50 JKAA O=C(CSc1nnc(CCc2ccccc2)n1Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2 16381627 LAFXQMKZQHPHHX-UHFFFAOYSA-N 486.685 5.289 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)ccc21 19891583 GATKDRRUBJMMDR-UHFFFAOYSA-N 473.617 5.158 0 50 JKAA CCOc1cc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)ccc1OC 20778860 UKJAHWDQKHJYSV-RUZDIDTESA-N 480.612 5.993 0 50 JKAA Nc1nc2c(c(-c3nc(N)nc4c3CCCCCCCCCC4)n1)CCCCCCCCCC2 25573553 SXXXMTVCGMATJW-UHFFFAOYSA-N 464.702 6.537 0 50 JKAA COc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25577390 MMACOWSOHGQJES-VPUSJEBWSA-N 475.375 7.398 0 50 JKAA CC(=O)n1cc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c2ccccc21 25583546 FIMPMTZYAFHUGR-AZGAKELHSA-N 494.353 6.990 0 50 JKAA COCCOCOc1cc2ccc(-c3ccc(C(=O)O)cc3)cc2cc1C12CC3CC(CC(C3)C1)C2 31597129 JBALRFFXKQPVLT-UHFFFAOYSA-N 486.608 6.672 0 50 JKAA in-vitro Cc1ccc(NC(=O)[C@@H]2CS[C@@H](c3cccc(F)c3)N2C(=O)c2ccc(C(C)(C)C)cc2)cc1 35212417 IZPHVSINZFXLNB-IGKIAQTJSA-N 476.617 6.327 0 50 JKAA Brc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(Br)ccc1-2 55161376 UPJLZKCEPFAKSH-UHFFFAOYSA-N 474.195 7.555 0 50 JKAA investigational CC1=NN(c2ccc(C)cc2)C(=O)[C@@H]1[C@@H](c1cccc(O)c1)c1c(C)nn(-c2ccc(C)cc2)c1O 100503542 MHQATLOBZQMIKT-AHKZPQOWSA-N 480.568 5.380 0 50 JKAA BrC1(Br)[C@H]2C[C@]34CCCC[C@]3(C[C@H]21)C4(Br)Br 101143898 POTPGOCQLWBNLK-UTINFBMNSA-N 477.860 5.559 0 50 JKAA C[C@@H](CC=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4CCC[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 118913374 YTKFJFURRMATBD-DEVAJXQESA-N 494.763 9.084 0 50 JKAA O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 169616245 ARDUKWUXPGGMNO-JPMIEVGJSA-N 471.478 6.129 0 50 JKAA COc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1 170612687 XSMQWRUXRRQMTG-FQEVSTJZSA-N 461.905 5.490 0 50 JKAA COc1cc(OC)c([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1OC 409413372 BRBBXAUKAHLFGD-XMMPIXPASA-N 475.545 5.098 0 50 JKAA COc1ccc(CCc2nc3c(C)c(-c4c(C)noc4C)c(C)cc3n2CCN2CCOCC2)cc1 526061585 FTOHXUPHICJSCR-UHFFFAOYSA-N 488.632 5.051 0 50 JKAA Cc1ccc(-c2nc(NC[C@@H](c3ccc(C)cc3)N(C)C)c3oc(-c4ccccc4)nc3n2)cc1 825171052 MOAWAKSNLZMMAQ-DEOSSOPVSA-N 463.585 6.283 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(-c3nc(-c4ccc(C)cc4)c(NC(=O)c4ccco4)s3)o2)cc1 1857800847 WHBRPRVXMNDRQJ-UHFFFAOYSA-N 498.560 7.068 0 50 JKAA O=S(=O)(Oc1ccc(Cl)c2cccnc12)c1cc(Cl)c(Cl)cc1Br 1875323174 ZZFCDWISHUTGAU-UHFFFAOYSA-N 467.555 5.725 0 50 JKAA CCOc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCc4ccccc43)cc2)cc1OCC 1875334354 KWYFHYVFRPYKJN-UHFFFAOYSA-N 458.558 5.780 0 50 JKAA Cc1cc(C(=O)N(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2O)c(C)n1[C@@H](C)c1ccccc1 1875343781 UPKWJYKIUAWGDV-KVFOXVCZSA-N 457.401 5.751 0 50 JKAA O=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3cccc(Cl)c3)n2)C1 1875389616 VHYXIBBDBGMLFO-KRWDZBQOSA-N 479.865 5.355 0 50 JKAA CCN(C(=O)c1csc(COc2ccc(F)cc2)n1)[C@@H](c1ccc(C)cc1)c1cccnc1 2325827014 RWPJUUULSQKFEJ-VWLOTQADSA-N 461.562 5.816 0 50 JKAA CN(C)C[C@H](c1ccccc1)N(C)C(=O)[C@H](Oc1cccc(Cl)c1Cl)c1ccccc1 2325827998 WCNPUGYNYVAGGF-ZJSXRUAMSA-N 457.401 5.875 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3cnn(-c4ccc(C(F)(F)F)cn4)c3C(C)C)cn2)cc1 2325876144 LKSXUXMJVGIZNF-UHFFFAOYSA-N 481.478 6.158 0 50 JKAA CSc1ccccc1NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 646953 QDVQUHZBIPFPKK-BXUZGUMPSA-N 456.877 5.764 0 50 JKAA CC1=CC(C)(C)Nc2ccc(OC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc21 708276 IIHUBEYEWFIAGO-VWLOTQADSA-N 466.537 5.107 0 50 JKAA aggregator O=C(O)c1ccccc1-c1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 758828 KPRRHMGCDIQGDW-UHFFFAOYSA-N 476.576 5.599 0 50 JKAA COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccco2)C[C@H]3C(F)(F)F)cc1OC 866935 FSLDYVGVIUBFEH-NHYWBVRUSA-N 470.835 5.059 0 50 JKAA Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OC(C)C)ccc3c2=O)c1 942655 MPAYWAITVDBHSD-UHFFFAOYSA-N 450.409 5.551 0 50 JKAA C[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)C(=O)Nc1nccs1 1141200 UVKBUNFXHVKVGX-ZDUSSCGKSA-N 490.441 5.876 0 50 JKAA CCc1ccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2ccccc2)cc1 1150386 DLDSCAJCFOEEND-UHFFFAOYSA-N 487.419 5.154 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 1166706 WGEDEVFFYBSDJL-UHFFFAOYSA-N 463.386 5.520 0 50 JKAA C[C@H]1C[C@H](N(C(=O)c2ccc(Cl)cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 1179744 KGYWRBHKJVRKEV-DFBJGRDBSA-N 470.956 6.760 0 50 JKAA O=C(N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)c1ccccc1 1190469 ZMUINSXRAXNMPB-CQSZACIVSA-N 471.624 5.406 0 50 JKAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 1258965 LGGZHDQAMKSLMB-UHFFFAOYSA-N 492.004 5.585 0 50 JKAA Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c1 2052362 DGKLWSAWIBHGCA-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA O=C(Oc1ccc2ccccc2c1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2079414 ABONZTRFKSCIOJ-UHFFFAOYSA-N 454.323 7.037 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 2262661 VLIHZBOMTMYSBE-UHFFFAOYSA-N 456.445 6.176 0 50 JKAA O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)Nc1ccc(OC(F)F)c(Cl)c1 2792620 QFAPTYGSVKUABT-UHFFFAOYSA-N 487.862 5.731 0 50 JKAA O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3)c(Cl)c2)cc1Cl)c1ccccc1 2819992 QJNLKJPKXYNKPM-UHFFFAOYSA-N 475.375 7.089 0 50 JKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cccc(I)c1 2842259 NKWWSVJDRWETRJ-UHFFFAOYSA-N 456.308 5.820 0 50 JKAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4Cl)cc3n2)c1 2879126 LDCBWHMAPXWZDW-UHFFFAOYSA-N 481.261 5.983 0 50 JKAA C[C@@H](NC(=O)c1ccccc1NC(=O)CSCc1c(F)cccc1Cl)c1ccccc1 2886336 NMURMAKOXUGMQU-MRXNPFEDSA-N 456.970 5.842 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1Br 2982053 YZAGALBKLNRIIA-UHFFFAOYSA-N 468.587 5.545 0 50 JKAA CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc(CC=C(C)C)c1O 4097753 IORSRBKNYXPSDO-NDEPHWFRSA-N 460.614 7.330 0 50 JKAA biogenic,in-vitro COc1c(Cl)cc(Cl)cc1[C@H](Nc1cccc(C(F)(F)F)c1)[P@]1(=O)OCC[C@H](C)O1 6427891 MLQRCKFCAURSPP-OQACTEAPSA-N 484.238 7.150 0 50 JKAA Cc1ccc(CCNC(=O)[C@@H]2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)cc1 8597877 YHFMHOLLOBBGQA-JOCHJYFZSA-N 451.998 5.183 0 50 JKAA COc1cc(CN(C(=O)c2sccc2C)C2CCCC2)cc(OC)c1OC[C@H]1CCCO1 11882221 OMIYDQWGMWBHRT-HXUWFJFHSA-N 459.608 5.217 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3cccnc3c2)CC1 12242787 DDQCYCNJLXNUSR-MHZLTWQESA-N 487.644 6.031 0 50 JKAA COc1ccc(OC)c(NC(=O)c2cc3cc(C4(O)CCN(Cc5cccs5)CC4)ccc3o2)c1 14959697 KMWCSCDWHDASIC-UHFFFAOYSA-N 492.597 5.247 0 50 JKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc(Br)cc3)=NN1[C@@H](c1ccc3c(c1)OCO3)O2 25558756 ZCOFLORSTHCDKN-AUSIDOKSSA-N 483.749 6.074 0 50 JKAA Cc1c(CN2CCOc3c(O)cc(-c4cccc5c4Sc4ccccc4S5)cc3C2)cnn1C 55309270 VRVOUWGXXTYFKL-UHFFFAOYSA-N 487.650 6.112 0 50 JKAA C[C@H](NC1CCN(Cc2ccccc2)CC1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 101845853 USCXLWMJFGTONB-HTPCGUCESA-N 463.109 6.821 0 50 JKAA CCCC[Sn](CCCC)(CCCC)c1ccc(OCc2ccccc2)cc1 169811503 DRDMDSYSKAAPQQ-UHFFFAOYSA-N 473.289 7.322 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@]1(C)C(=O)O 248331839 IAWGZKRQDHPFCZ-AMSLWKJMSA-N 498.748 7.804 0 50 JKAA biogenic,in-vitro C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@H]2OC(=O)c1ccccc1 254287233 QSEBTTYLHXQXSF-IPNCMXSSSA-N 480.604 6.988 0 50 JKAA Cc1ccc(N2C[C@H](C(=O)Nc3cccc(-c4nc(-c5ccc(C)s5)no4)c3)CC2=O)c(C)c1 1857799705 VBSNTOVIJGOJTQ-LJQANCHMSA-N 472.570 5.382 0 50 JKAA O=C(N[C@H](c1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H](C[C@H]42)[C@@H]1[C@@H]53 1875343266 GYVSDZXZJKVLFK-FANSUWHGSA-N 492.368 6.612 0 50 JKAA COc1ccc(-c2cc(NC(=O)c3cc(Cl)c(NC(=O)OC(C)(C)C)cc3OC)ncn2)cc1 1875357271 YZDLTGMSWREGBY-UHFFFAOYSA-N 484.940 5.414 0 50 JKAA O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 917387 HYBYKRKTBLOQIA-UHFFFAOYSA-N 463.584 5.105 0 50 JKAA O=C(Nc1c(F)cc(F)cc1Br)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 1073752 NASXFPFPTREFNA-UHFFFAOYSA-N 483.268 5.924 0 50 JKAA Cc1ccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)cc1S(=O)(=O)N1CCCCCC1 1136748 QUJZWYBQIBQSFV-UHFFFAOYSA-N 498.626 5.093 0 50 JKAA CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 1493878 MLDQJTXFUGDVEO-UHFFFAOYSA-N 464.831 5.550 0 50 JKAA aggregator,biogenic,fda COc1ccc(-n2c(SCc3ccc(Br)cc3)nc3ccccc3c2=O)cc1 2260371 FQKVCBLOPZZTBT-UHFFFAOYSA-N 453.361 5.449 0 50 JKAA FC(F)c1cc(C2CC2)n(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1 2731463 UDPSIIPJDIEYTJ-UHFFFAOYSA-N 461.929 5.240 0 50 JKAA O=C(Nc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1F)c1ccc(Cl)cc1Cl 2835470 CFSKJCLMTIIVHP-UHFFFAOYSA-N 472.130 6.944 0 50 JKAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1 2876325 MKKAKSFEBNIFNH-GOSISDBHSA-N 472.994 5.542 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1OC)Nc1ccc(Br)cc1-2 2978043 WEJTVZHXDQFLET-LJQANCHMSA-N 489.395 5.324 0 50 JKAA CCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)c1 2985900 PJIVUMSBYDOBOS-UHFFFAOYSA-N 465.962 5.982 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 2994929 YJDGKGCKCVOIPW-UHFFFAOYSA-N 490.799 6.890 0 50 JKAA COc1ccc(CCNc2nc(-c3ccccc3)nc3sc(-c4ccccc4)cc23)cc1OC 3237480 GUADFCKIGIYUQG-UHFFFAOYSA-N 467.594 6.697 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccccc2Cl)C1 4008923 WTHUQVCZEQRGPM-ZDUSSCGKSA-N 462.999 5.608 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccc(F)cc1F)C1CCN(Cc2ccc(F)c(F)c2)CC1 11783911 JWXLTTFLUYGTDX-XMMPIXPASA-N 474.498 5.432 0 50 JKAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N(C)Cc3c(C)nc4ccccn34)c21 11911970 FHVGXRIITWSIKK-UHFFFAOYSA-N 498.562 5.049 0 50 JKAA COc1cccc(C[C@@H](C2CCN(CCCc3ccccc3)CC2)N(C)C(=O)c2ccccn2)c1 12036509 DVCFQHQXGAPCOL-LJAQVGFWSA-N 471.645 5.118 0 50 JKAA CC(C)CN1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)N(C)Cc1cc2ccccc2s1 12151204 HXFJWQSVXUSWGN-REWPJTCUSA-N 478.687 5.627 0 50 JKAA NC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1ccc(Cl)cc1Cl 13959932 SGBBTLFZSPPEEQ-UHFFFAOYSA-N 456.301 5.769 0 50 JKAA O=C(NC1CCCCC1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(CCc2ccccc2)C1 14538151 ZPLBZRLVYAXUJX-XZOQPEGZSA-N 488.594 5.714 0 50 JKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nnc(CCC(=O)c2ccccc2)s1 15685671 UDSOTBQEHCBOTJ-UHFFFAOYSA-N 464.374 5.458 0 50 JKAA CCOC(=O)N1CCC(n2c(SCc3ccccc3Cl)nc3ccccc3c2=O)CC1 15827442 BMOKZBWVPDFTDJ-UHFFFAOYSA-N 457.983 5.136 0 50 JKAA CCC(=O)N1CCCC[C@@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55154845 SBNBYIKBERMBCK-XMMPIXPASA-N 470.057 5.222 0 50 JKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100703431 UPWJSAWHYOZYGI-QPPBQGQZSA-N 481.777 6.163 0 50 JKAA O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N1CCN(c2ccccc2F)CC1 222376525 IAEWVEIJNVSSTO-DQFUCLPLSA-N 481.615 6.085 0 50 JKAA COc1cccc2c1O[C@@H](c1ccc(OCc3ccccc3)cc1)N1N=C(c3ccccc3)C[C@@H]21 226481012 AYFRPVIEBOXZDI-FIBWVYCGSA-N 462.549 6.517 0 50 JKAA CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 257349161 MAIIZFGSYSUIIV-ILFXOJQCSA-N 456.755 8.596 0 50 JKAA CCCC(=O)O[C@H]1C=C2C(C)=C[C@@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 1772492784 VWKIFEBMJRFARL-HGEXJSFGSA-N 456.623 5.718 0 50 JKAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)Nc3nnc(C(C)(C)c4ccccc4)s3)c12 1776006730 UMRNJUYCJBMNMV-UHFFFAOYSA-N 474.615 5.435 0 50 JKAA Cc1sc(CCNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1-c1ccccc1 1875316334 JTQMEDYKDNIDSD-UHFFFAOYSA-N 458.427 6.129 0 50 JKAA Cc1nn(C2CCOCC2)c(C)c1C(=O)N[C@@H](c1ccc(Cl)cc1)c1ccccc1Cl 1875346896 OHFQNBSNXOQYOU-QHCPKHFHSA-N 458.389 5.678 0 50 JKAA CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)NCc1noc(-c2ccc(Cl)cc2)n1 1875352910 FVSMTIOOJCFZCD-UHFFFAOYSA-N 457.317 5.645 0 50 JKAA C[C@H]1CCN(CCOc2ccc(NC(=O)c3ccc4noc(-c5ccc(F)cc5)c4c3)cc2)C1 2325776607 ALJOKKQKVYSALT-SFHVURJKSA-N 459.521 5.607 0 50 JKAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1cccc(-c2ccc(F)cc2Cl)n1 2325842032 MSUGONVAYDGPPT-UHFFFAOYSA-N 469.763 5.721 0 50 JKAA COc1ccc([C@@H]2[C@H](C(=O)NCc3ccc4c(c3)[C@H](C)[C@@H](C)O4)CCC(=O)N2c2ccc(C)cc2)cc1 2325873595 MLFJKMDHADQVDS-SCJPKQATSA-N 498.623 5.689 0 50 JKAA FC1(F)CO[C@@H]1c1ccc(-c2noc(-c3cc(-c4ccccc4)n(-c4ccccc4)n3)n2)cc1 2325878053 CXNFHWSEJMGWHO-HSZRJFAPSA-N 456.452 5.963 0 50 JKAA O=C(NCc1ccccc1)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 867037 JJHPSTVVFGLXMB-HOTGVXAUSA-N 469.294 5.780 0 50 JKAA COC(=O)c1cccc(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c1 942458 KWCBOXRJSQIHOI-UKTHLTGXSA-N 451.906 5.366 0 50 JKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc(Br)c3)n2C)cc1 1074684 GMLNEXAECGZBMC-AWEZNQCLSA-N 475.412 5.011 0 50 JKAA O=C(N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N(c1ccccc1)c1ccccc1 1126070 ZOMGYVMFZAQCEL-UHFFFAOYSA-N 471.582 5.104 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc(Cl)c3)o1)N(C(C)=O)c1ccccc1-2 1171695 IVZAJVGMHPJIBU-JOCHJYFZSA-N 464.934 5.618 0 50 JKAA CCSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc(Cl)c3C)o1)N(C(C)=O)c1ccccc1-2 2087002 JJXWPILDOWQHTJ-XMMPIXPASA-N 492.988 6.317 0 50 JKAA COc1ccc(/C=C/C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc1 2158373 JWOVJJNUSJMRKF-NYYWCZLTSA-N 458.333 5.536 0 50 JKAA O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 2838518 DFKSNGSQTAEEBY-UHFFFAOYSA-N 457.426 6.248 0 50 JKAA CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 2879628 VZFKXLJLPZDERM-UHFFFAOYSA-N 458.345 5.174 0 50 JKAA Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2C)c(C)c1 3048497 LRHDHPUSEKYQSM-UHFFFAOYSA-N 454.592 5.564 0 50 JKAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12 6394784 QVCNJFQTCMHERU-UHFFFAOYSA-N 479.561 5.988 0 50 JKAA C1CSCCSCCSCCSCCSCCSCCSCCS1 6561679 RPISUJOPJHSMFD-UHFFFAOYSA-N 480.968 5.866 0 50 JKAA COCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(C)c1)C(=O)c1cc(C)nn1C 12243450 ZLUUQNAPXNXLFL-UHFFFAOYSA-N 462.981 5.194 0 50 JKAA CCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N(C)CCc5ccccn5)cc4c3)CC2)cc1 12243606 XFZQBJUPXWNPES-UHFFFAOYSA-N 497.639 5.189 0 50 JKAA CC(=O)Nc1ccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cc1 12244618 SIHMNFOFDMLVNX-SANMLTNESA-N 493.648 5.441 0 50 JKAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)Nc5ccc6c(c5)OCO6)cc4c3)CC2)c1 14993926 JKRCXLCAZZWBPZ-UHFFFAOYSA-N 484.552 5.206 0 50 JKAA Cc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c(C)c1 14995353 YYXBWUCRRSETLP-UHFFFAOYSA-N 464.038 5.857 0 50 JKAA CCCC[S@@](=O)C[C@H](COc1ccc(C(C)(C)C)cc1)OC(=O)CSc1nc(C)cc(C)n1 16212649 SKDPBANOCSEJSY-KATKFWMUSA-N 492.707 5.023 0 50 JKAA Cc1ncsc1CCOc1cccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3ccccc3n2)c1 19147134 AIVFMXLLERTBCF-DEOSSOPVSA-N 487.625 5.443 0 50 JKAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@@H]3c3ccccc3C)c2n1 21150734 AFHWOTNJCSNJJS-OAQYLSRUSA-N 462.500 5.628 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2cccnc2)cc1COc1c(C)cccc1C 68248473 ODFGSMOTQLYMHU-LJAQVGFWSA-N 479.580 6.053 0 50 JKAA Cc1ccccc1Oc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1 239402529 QTNVTSHMPDUSLU-SYVOBVHWSA-N 490.559 5.597 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 245241573 JIJGXPKBVJHJFQ-GMAHTHKFSA-N 459.760 6.898 0 50 JKAA C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 245310328 IETFRRRDVIJBEB-LXDRIQHSSA-N 468.026 5.147 0 50 JKAA O=C1C[C@@H](c2ccc3ncccc3c2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253401230 FLGLRJWTRKAETA-SFHVURJKSA-N 469.880 5.808 0 50 JKAA biogenic O=C1C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263585174 FXZMKORGVLUCOJ-NRFANRHFSA-N 462.505 6.122 0 50 JKAA biogenic CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@H]3C1)[C@@H]1O[C@@H]1[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@]14C 263615139 ATQBPBZOVWXRTA-HFVYDINXSA-N 468.678 6.104 0 50 JKAA Cc1ccc(Cn2c(-c3nnc(O)c4ccccc34)nnc2N2CC[C@@H](c3ccc(F)cc3)C2)cc1 1875322108 INNJCHFGOZHAAI-OAQYLSRUSA-N 480.547 5.084 0 50 JKAA CC(C)Oc1ccccc1[C@@H](NC(=O)c1cnoc1Cc1ccccc1)c1cccc(Cl)c1 2325825279 KTHUPXLOKCWPFT-SANMLTNESA-N 460.961 6.225 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1 688923 ONSKENJOZXLZHO-UHFFFAOYSA-N 463.990 5.588 0 50 JKAA CCOc1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 1145797 MCLLFLNAVLFRCO-UHFFFAOYSA-N 493.412 5.222 0 50 JKAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CC(c1ccccc1)c1ccccc1 1149661 KLXLAIQLUUFNMC-UHFFFAOYSA-N 480.564 6.117 0 50 JKAA CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)cc(OCC)c1OCC 1200604 DOKMTRJNOSKDJO-AWEZNQCLSA-N 461.580 5.108 0 50 JKAA CCOC(=O)c1c(C)n(-c2ccccc2)c2c(Br)c(Br)c(OC)c(O)c12 1215939 DXTRBVWMVSHTID-UHFFFAOYSA-N 483.156 5.355 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc(C(C)=O)c1C 2084343 RKJZPPWYRLUQPG-OAQYLSRUSA-N 453.585 5.908 0 50 JKAA Cc1sc2nc(SCC(=O)N3[C@H](C)CCC[C@H]3C)n(-c3ccc(F)cc3)c(=O)c2c1C 2143203 QXLHCGOLUXOZSS-ZIAGYGMSSA-N 459.612 5.085 0 50 JKAA Cc1ccc2c(C(=O)c3ccc4cc(C(=O)c5c(C)ccc6cc(C)ccc56)ccc4c3)c(C)ccc2c1 2379578 JWNNRHQJCSQBPN-UHFFFAOYSA-N 492.618 8.842 0 50 JKAA CCOc1ccc2ccccc2c1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)CC)C2 2762105 KCOPUUARMKQEKC-KRWDZBQOSA-N 464.631 6.192 0 50 JKAA CCOC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)c1cc(Cl)ccc1OC 2762409 HKKKKBALMAPGTK-UHFFFAOYSA-N 465.958 6.659 0 50 JKAA O=C(c1ccccc1)[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1 2822789 FLWRCSSKYQIJHJ-QHCPKHFHSA-N 460.946 5.498 0 50 JKAA CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1[C@H](C)Oc1ccccc1 2842211 OLKHAPHCIAOBFL-SFHVURJKSA-N 488.638 6.360 0 50 JKAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1F 2858948 AOQKEULTCPNBIX-UHFFFAOYSA-N 497.773 5.076 0 50 JKAA CCOc1ccccc1-c1cc(C(=O)Nc2nnc(C3CCCCC3)s2)c2ccccc2n1 2868191 UMTIGMBWNKNMCC-UHFFFAOYSA-N 458.587 6.452 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 2884274 GZCJIRJGKWUMOF-UHFFFAOYSA-N 471.022 5.607 0 50 JKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2cccc(Br)c2)sc2c1CCCC2 2942439 SBDVLIRXWAFGNP-UHFFFAOYSA-N 469.404 6.202 0 50 JKAA CCCOc1ccc(Nc2nnc(-c3cc4cc(Br)ccc4oc3=O)s2)cc1 2980607 DTTWQOZOEUMBLB-UHFFFAOYSA-N 458.337 5.606 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 8829379 BCPGHOLXXWXVIO-YXMGTMDOSA-N 497.662 5.806 0 50 JKAA C[C@@H](Oc1ccccc1)C(=O)N1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1 12050383 ONLRYSQAYDKCSV-IBVKSMDESA-N 494.632 5.277 0 50 JKAA Cc1ccc2nc(-c3ccccc3C)c(CN(C[C@H]3CCCO3)C(=O)Cc3ccsc3)cc2c1 12248022 ZAKNTHRZXVWOLJ-RUZDIDTESA-N 470.638 6.330 0 50 JKAA Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 12564819 BGKGWSRCKWNDCW-RBBKRZOGSA-N 484.191 6.454 0 50 JKAA CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1 13482599 GQWBXOYZCDSIJC-LJQANCHMSA-N 488.868 5.044 0 50 JKAA aggregator CC(C)C[C@H](NC(=O)c1ccc(NCc2c[nH]cn2)cc1-c1cccc2ccccc12)C(=O)O 13796731 ODTFPKNIFYMEHP-VWLOTQADSA-N 456.546 5.071 0 50 JKAA in-vitro O=C(C1CCC1)N(CCc1ccc(F)cc1)Cc1cc2ccc(Cl)cc2nc1N1CCC(O)CC1 14976634 JZAVIJHAZZDSLH-UHFFFAOYSA-N 496.026 5.360 0 50 JKAA CN(CCc1ccccc1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cccc(F)c3)C2)cc1 15069526 ZDGFDAVCRPRIOV-VWLOTQADSA-N 460.593 5.431 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccccc4C(F)(F)F)CC3)ccc21 19900188 RHHSHWCCDKCWPR-UHFFFAOYSA-N 451.536 6.151 0 50 JKAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N3CCCC[C@H]3c3ccccn3)cc(NC(C)=O)c21 20865631 TZTVYNZFXKIIKY-VWLOTQADSA-N 485.563 5.583 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c(Cl)c1 25577116 AFOVRNHWUQIOMV-AHWVRZQESA-N 479.794 8.042 0 50 JKAA Fc1ccccc1[C@H]1C2=C(N=C3NC=NN31)c1cc(Cl)ccc1O[C@@H]2c1cccc(Cl)c1 25783987 OWSFVLHOUDHDMA-XZOQPEGZSA-N 465.315 5.937 0 50 JKAA CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCCC[C@H]43)C2=O)cc1 250471853 LEVSHXINBLYZBU-DHLKQENFSA-N 485.506 5.206 0 50 JKAA CCOc1c(Cl)cc(C(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)cc1Cl 1775975828 GMVLKKPILJLMSO-UHFFFAOYSA-N 469.324 6.643 0 50 JKAA CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCC2)cc1 1775977448 YXSFFNAJHRRSJB-MHZLTWQESA-N 467.613 6.359 0 50 JKAA CC(C)c1cc(C2CCCC2)nc(=NC[C@@]2(C)CCCN(C(=O)[C@@]3(C)C[C@H]4CC[C@H]3C4)C2)[nH]1 1875338456 YNFXRNSOXRFGOQ-LKUONDQHSA-N 452.687 5.546 0 50 JKAA Cc1nn(C(C)C)cc1-c1nc(-c2ccc(N(C)C)c(F)c2)nn1[C@H](C)COc1ccccc1 1875348091 WTEWHGFLJYFJTG-GOSISDBHSA-N 462.573 5.543 0 50 JKAA CCCCN1CCCC[C@@H]1c1nc(-c2ccc(OC(C)(C)C)nc2)nn1-c1cccc(NC(C)=O)c1 1875348439 QOFIAHILAKJNME-XMMPIXPASA-N 490.652 5.792 0 50 JKAA CC[C@@H](C)NC(=O)[C@H](Sc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(F)cc1)C(C)C 2325727197 MABUBQRTJZUIGX-BFUOFWGJSA-N 461.628 5.235 0 50 JKAA O=C(NCCc1ccccc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 648184 PWSTZDFXSVDCHK-PKOBYXMFSA-N 493.327 5.278 0 50 JKAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)cc1 674313 CINPGXUDEMJBMC-AWEZNQCLSA-N 495.384 5.209 0 50 JKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc2Cl)c1C 1073269 YOFKDLKNTMCLSU-UHFFFAOYSA-N 493.810 5.772 0 50 JKAA CCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O 1179799 WFVNACISHUXFAI-UNOMPAQXSA-N 462.365 5.483 0 50 JKAA Cc1cc(C)c2oc(-c3cc(NC(=O)COc4ccc(Br)cc4)ccc3O)nc2c1 1186714 XKJONNGZSIGLAM-UHFFFAOYSA-N 467.319 5.597 0 50 JKAA COc1cccc(-n2sc3c(c2=S)-c2cc(C)ccc2N(Cc2ccccc2)C3(C)C)c1 2260607 UADSWRIBEAXJNO-UHFFFAOYSA-N 458.652 7.508 0 50 JKAA CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC 2805928 ATCIIGDYKFPLTC-KRWDZBQOSA-N 498.815 6.958 0 50 JKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc(Cl)c1OCCOc1ccccc1 2812481 WUBUJNJPRNNEFJ-OAHLLOKOSA-N 497.016 5.896 0 50 JKAA CCOC(=O)c1ccc(COC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 2871906 KSSPXBMJXWGABJ-UHFFFAOYSA-N 455.510 5.861 0 50 JKAA aggregator Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2cc(Cl)ccc2Cl)cc1 2879709 ZLCCQJCNGCRCFZ-UHFFFAOYSA-N 477.413 5.122 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 2906921 WVOLVHKWMXTQRG-QHCPKHFHSA-N 484.621 5.882 0 50 JKAA OC(c1ccc(-c2ccccc2)cc1)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 4403392 FURWFDHTIUIMDC-UHFFFAOYSA-N 488.630 8.972 0 50 JKAA Cc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2ccccc2)cc1Cl 9291038 HPNIQSSJSXMSPS-UHFFFAOYSA-N 460.990 5.578 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3nccnc3c2)CC1 12038926 QAZLFEJJBYDHNJ-HHHXNRCGSA-N 488.632 5.426 0 50 JKAA CO[C@@H](C(=O)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1)c1ccccc1 12207029 SOCWKZDQLKHEKO-HHHXNRCGSA-N 464.569 5.299 0 50 JKAA CN(Cc1ccsc1)Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]1 12244532 NUJOGQSVZXUXKW-DEOSSOPVSA-N 478.017 5.241 0 50 JKAA O=C(c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12)N1CCN(Cc2ccccc2)CC1 13641423 HMFZQOOYBQYALQ-UHFFFAOYSA-N 480.593 5.576 0 50 JKAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(CC(c1ccccc1)c1ccccc1)CC2 14746020 MYYWYGBUVQALQY-UHFFFAOYSA-N 497.639 5.146 0 50 JKAA CC(C)Oc1ccc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)cc1 14882678 VCWRAVCVBMIYRP-GDLZYMKVSA-N 471.645 5.464 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)Cc2ccccc2)nc1CNC(=O)c1cccc(C(F)(F)F)c1 15005739 FXPZUUFJVUTEBI-UHFFFAOYSA-N 493.485 5.780 0 50 JKAA CCOc1cccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1 15746602 SXRLNAYNEAVBJD-UHFFFAOYSA-N 451.570 5.259 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Br)c1)N(c1ccc(C)cc1)C(=O)C2 16676163 XOWMYECLIODXKG-XMMPIXPASA-N 452.348 5.453 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1cc(OC)c(OC)c(OC)c1)CC2 19732514 HYQRWCLPYGXIEP-SANMLTNESA-N 483.992 5.531 0 50 JKAA CN(Cc1ccccc1)[C@H](NC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl 19800064 WJMPRVABRGXKQK-INIZCTEOSA-N 450.591 5.007 0 50 JKAA CCn1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Br)s2)n1 20607028 RMDXLVNKZUUSBP-UHFFFAOYSA-N 468.442 5.246 0 50 JKAA COc1ccc(Br)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc4c(c3)OCO4)=NN21 25583026 CUPJYLOYTDLRFW-YADARESESA-N 479.330 5.429 0 50 JKAA Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(Cl)cc2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2S3)cc1 245241444 DPTHAGGFFIWJGR-YTQSOXLISA-N 497.085 6.163 0 50 JKAA O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)[C@@H]1CC=CC[C@H]1c1nc2ccccc2s1 247464683 CEUWVJGZHOLWTA-MQSCRBSSSA-N 482.049 5.189 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@]3(C)c2ccncc2)cc1 248245315 LQIGTMNUEBHJEP-FYYLOGMGSA-N 450.336 5.269 0 50 JKAA CC(C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@]45CCC[C@H]4[C@@]2(CC[C@@H]2[C@]4(C)C(=O)O[C@]2(C)CC[C@@H]4O)[C@H]1N5C3 252498431 RBVPIMQHYHLJGS-VQVKYMHJSA-N 469.710 5.565 0 50 JKAA biogenic CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@H]4[C@@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@@H]4C)C1 253617647 CVKZWRTYHCDWTE-JWGZBMRRSA-N 472.666 5.544 0 50 JKAA in-vitro CC(=O)OC1=C2[C@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC/C(=C(/C)OC(C)=O)[C@]2(C)C1 257357165 MJXIWIJKKNWYBQ-XVZVKCHASA-N 458.595 5.609 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)Cc2ccccc2)nc1CNC(=O)c1ccc(C(C)(C)C)cc1 299762308 UKJAARBTPMDKHJ-UHFFFAOYSA-N 481.596 6.059 0 50 JKAA O=C(Nc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)c1ccc(-c2ccccc2)cc1 1614423152 GPXQUPCJIJBXHJ-UHFFFAOYSA-N 462.502 5.251 0 50 JKAA CC(C)n1cc(CCC(=O)N[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)c2ccccc21 1775970597 AAWTVPAENALWMO-SAIGFBBZSA-N 457.618 5.486 0 50 JKAA CCn1ncc2c(C(=O)Nc3cc(-c4ccc(F)cc4)nc(C)n3)cc(-c3ccccc3)nc21 1776005004 WUVLLKHWVWIKTG-UHFFFAOYSA-N 452.493 5.275 0 50 JKAA Cc1ccc(OCCc2nc(-c3cncc(Br)c3)nn2[C@@H](C)C(F)(F)F)cc1C 1875347377 MXZQECREVGCORL-AWEZNQCLSA-N 469.305 5.464 0 50 JKAA FC(F)(F)c1cc(-c2nn[nH]n2)ccc1CN1CCC[C@@H]1Cc1cccc(Oc2ccccc2)c1 2325852620 MQXUYSMHDQNARD-OAQYLSRUSA-N 479.506 5.885 0 50 JKAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)c(C)c4)cs3)cc2)n1 643763 SECJHZYRKYNZGB-UHFFFAOYSA-N 469.567 5.209 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CCCC3)c(OC)c1 644113 BGFCMAQKDCMFSE-UHFFFAOYSA-N 454.523 5.288 0 50 JKAA COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc(C)c(Cl)c3)n2-c2ccccc2)c1 1114892 HVFXYMIJIKXDLW-UHFFFAOYSA-N 495.004 5.644 0 50 JKAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3Cl)cc2)c(C)c1 1148455 SVBKDJNOBIQLPF-UHFFFAOYSA-N 499.441 5.520 0 50 JKAA CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 1750374 CRZLKQUEJZRJJG-GOSISDBHSA-N 467.518 5.010 0 50 JKAA biogenic O=C(COC(=O)c1ccccc1-c1ccccc1C(=O)OCC(=O)c1ccccc1)c1ccccc1 2079075 JPDCOFZITPRFIE-UHFFFAOYSA-N 478.500 5.433 0 50 JKAA biogenic CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nc3ccccc3c2=O)cc1 2259750 QPPCWTWVQBIELR-UHFFFAOYSA-N 473.598 5.639 0 50 JKAA Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2-c2ccccc2)c1 2851215 CVNRQAAEPKLOCP-UHFFFAOYSA-N 468.504 5.992 0 50 JKAA O=C(NC1C2CC3CC(C2)CC1C3)c1cc(-c2ccncc2)nc2ccc(Br)cc12 2867481 NVTBMYRYROASTI-UHFFFAOYSA-N 462.391 5.614 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1cc(Cl)ccc1O 2887637 WYGMVEFIZOBULZ-UHFFFAOYSA-N 485.396 5.601 0 50 JKAA Cc1cc(C)c(CSc2nnc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)n2C)c(C)c1 2999049 HWZGHTYMRTWALO-XNTDXEJSSA-N 468.626 6.352 0 50 JKAA O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1F 3024965 OGNQBUWZMKMORC-UHFFFAOYSA-N 478.467 5.238 0 50 JKAA O=C(Nc1nnc(-c2ccccc2SCc2ccc(F)cc2)s1)Nc1ccccc1F 8817904 QTRVMDVXXRIXMC-UHFFFAOYSA-N 454.527 6.420 0 50 JKAA Cc1ccc(C)c(CN2CCC(O)(c3ccc4oc(C(=O)Nc5ccc6c(c5)OCO6)cc4c3)CC2)c1 12149075 UJXYNYKPZNTJAY-UHFFFAOYSA-N 498.579 5.514 0 50 JKAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCCC[C@H]1c1nc2cc(F)ccc2[nH]1 12242004 ACQBQMCFXOWWJF-ZCYQVOJMSA-N 490.604 5.453 0 50 JKAA CC(C)(C)C1CCC(OC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OCC(Cl)=C(Cl)Cl)CC1 12381373 CFYPOLFDUUOKNT-SSHXOBKSSA-N 451.818 6.146 0 50 JKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1ccc(OC(F)(F)F)cc1)C2 14884547 YSDILPKRNSMKKO-UHFFFAOYSA-N 489.490 5.673 0 50 JKAA Cc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)c(Cl)c2)N3)no1 18210532 DPIJVWCWHVKMND-OCCSQVGLSA-N 460.243 5.399 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Br)cc1)c1ccccc1 19800594 VAIIRDKESFZNSG-UHFFFAOYSA-N 484.806 6.325 0 50 JKAA CCCC[C@@H](CC)CN(C[C@H](CC)CCCC)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 19862752 OEWHFECVCCEXME-FGZHOGPDSA-N 468.704 6.077 0 50 JKAA Cc1sc2nc(SCc3cccc(Br)c3)n(Cc3cccnc3)c(=O)c2c1C 20343387 IPWNLGZHXXFBSZ-UHFFFAOYSA-N 472.433 5.573 0 50 JKAA COc1cccc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1OC 23339872 IDQBZSBTGYYFJE-HSZRJFAPSA-N 480.612 5.911 0 50 JKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)C1 100109505 MNROJPQGPHYPNG-SUYBVONHSA-N 466.625 6.498 0 50 JKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CC[C@H](Oc2ccc(C(F)(F)F)cn2)CC1 238853233 ISPSOOYSNVVMMB-MQMHXKEQSA-N 481.824 6.284 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(C)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 239439330 ZTWMZCQDSWBODJ-RLWLMLJZSA-N 462.933 5.418 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[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 248342572 YKOPWPOFWMYZJZ-BFQBMGPKSA-N 472.710 6.204 0 50 JKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3cccc4cccnc34)C2=C1O 888088741 ORHANZGRUPZCOI-RUZDIDTESA-N 464.569 6.085 0 50 JKAA COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1 1529012649 RLQLKZTYUYIWDB-UHFFFAOYSA-N 478.637 5.183 0 50 JKAA CN(Cc1ccc(Br)cc1Oc1cccc(Cl)c1)c1cc2c(O)ncnc2cn1 2325824634 KKVWKORKALRNJP-UHFFFAOYSA-N 471.742 5.575 0 50 JKAA CCc1ccc(NC(=O)c2nn3c(c2Br)N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)cc1 673821 NUHPSXXEJIVZNP-IAGOWNOFSA-N 493.327 6.121 0 50 JKAA O=C(Nc1cccc2ccccc12)c1ccccc1NS(=O)(=O)c1cccc2cccnc12 1120533 ABQRVHGTYFKGMU-UHFFFAOYSA-N 453.523 5.441 0 50 JKAA CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1F 1162065 VUHLTZCAXAOFKT-LPYMAVHISA-N 464.468 5.035 0 50 JKAA CC1=C(C(=O)OCC(=O)c2ccc(C)cc2)[C@@H]2C=C(Br)C=C[C@@H]2N=C1c1ccc(C)cc1 1170850 REDOHNWJQVKVJV-PKTZIBPZSA-N 490.397 5.682 0 50 JKAA O=C(Nc1ccccc1Cl)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1175928 OHVZDKBLDIWGCK-FQEVSTJZSA-N 473.743 5.493 0 50 JKAA Cc1ccc(C)c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 1176531 YXCKXRJEARIKNM-QFIPXVFZSA-N 467.352 5.456 0 50 JKAA CCOC(=O)C1=C(CSc2cc(Cl)ccc2Cl)NC(=O)N[C@@H]1c1ccc(Cl)cc1 1422129 SIGBAZGGPBSJPM-GOSISDBHSA-N 471.793 5.610 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1 2079331 WXYSNCIETGWGRM-QGZVFWFLSA-N 474.354 6.401 0 50 JKAA Cc1cc(Br)cc(C)c1NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 2166053 QEKYDNOQMXKTGJ-UHFFFAOYSA-N 485.976 6.630 0 50 JKAA COc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)ccc1OCC(=O)NC(C)(C)C 2177965 RDYWMNVDBCMUGD-UHFFFAOYSA-N 489.641 6.186 0 50 JKAA COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc(C)cc2C)cc1 2200243 XJKICFXLKHUHJA-UHFFFAOYSA-N 474.586 5.203 0 50 JKAA Cc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2263113 HSRYKUGEVUTJKJ-UHFFFAOYSA-N 464.587 5.749 0 50 JKAA O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 2868420 OVTHZOLEQBOWPC-UHFFFAOYSA-N 470.381 6.582 0 50 JKAA CCCc1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1ccc(OC)c(OC)c1 2979439 ZVXKHVLHHMMFCA-UHFFFAOYSA-N 472.563 5.058 0 50 JKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccccc1Br 2982263 GJSNPRHSBLQRRL-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 2984381 KQOPVVYWDRTIRI-IBGZPJMESA-N 476.642 6.341 0 50 JKAA CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 2999213 JJQMEAIECDFLQI-UHFFFAOYSA-N 477.033 6.443 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 3121477 BLJUSFWIFCEPKR-YXMGTMDOSA-N 472.121 6.297 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3cc(C)ccc3n2)cc1 6283960 UDZWDKUAOWXFNM-UHFFFAOYSA-N 470.016 6.388 0 50 JKAA CC(C)[C@@H]1O[C@H](c2cccc(NS(=O)(=O)c3ccc4oc5ccccc5c4c3)c2)OCC1(C)C 8846634 OOUBYIWGJMJZGH-IZZNHLLZSA-N 479.598 6.483 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 14981755 VWYLTOZSAWDXEY-XMMPIXPASA-N 495.019 5.300 0 50 JKAA C[C@H](Cc1cccs1)NC1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1 14994720 BFLVGOKZQCXBNQ-LJQANCHMSA-N 468.066 5.772 0 50 JKAA Cc1cccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccc(Br)cc2)c1 19833482 SDWYVAQFWYIZGL-UHFFFAOYSA-N 464.388 5.980 0 50 JKAA COC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cccc12 20418372 QLWAWTZBSGHGSE-UHFFFAOYSA-N 450.947 6.272 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)/C=C/c4ccccc4)c3)n2C)c(C)c1 22241969 WYIFRMPUTMAEPZ-FYWRMAATSA-N 497.624 5.482 0 50 JKAA COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c12 101052649 UVYLOBXBQMIADL-RYUDHWBXSA-N 477.813 6.874 0 50 JKAA O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3cccnc13)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 101054800 LLEPJUZIMVFASW-GOUQPXDXSA-N 454.529 5.658 0 50 JKAA CN(c1ccc(OC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1)S(=O)(=O)c1ccccc1F 221972885 DVMNLJKTKHUDNB-WADIDORASA-N 477.985 5.134 0 50 JKAA COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253410226 MZYXQJOYFITOPV-XMMPIXPASA-N 488.584 5.069 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=CC[C@@]2(O)C1 257358431 UJZUPCLEQOADBH-HIAMJAMUSA-N 454.695 7.017 0 50 JKAA C[C@@H](CCC(=O)NCCC1=CCCCC1)[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 334161984 LJUXDQVJXWJXEQ-GTESNPPCSA-N 499.780 6.400 0 50 JKAA O=C(c1ccc(Br)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 1775976815 QHYNYJWJSHJARM-WOJBJXKFSA-N 494.772 6.822 0 50 JKAA CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)N2CC[C@H](c3noc(C)n3)C2)cc1 1776005018 XOQRETLUVAEBND-HNNXBMFYSA-N 476.455 5.609 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N=c2cc[nH]cc2)cc1 1875274173 PTDTZCYIFXUCHJ-UHFFFAOYSA-N 453.546 6.376 0 50 JKAA CC(C)c1ccc([C@@H](C)n2nc(-c3ccc(N(C)C)c(F)c3)nc2[C@H]2CCc3nn[nH]c3C2)cc1 1875346948 FIMSUQXMOOIQQT-UTKZUKDTSA-N 473.600 5.274 0 50 JKAA CC[C@@H](C)c1ccc(NC(=O)Cc2noc(-c3ccc4c(Br)cncc4c3)n2)cc1 1875352870 SGRHNJVIUZVPLM-CQSZACIVSA-N 465.351 5.742 0 50 JKAA COc1ccc(Br)cc1-c1nc(C(=O)N=[S@@](C)(=O)c2ccccc2C)cs1 1875354675 LCLWNRSAQYBXMJ-MHZLTWQESA-N 465.394 5.187 0 50 JKAA COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc(C)c(OC)c3C)CCC(=O)N2c2ccc(C)cc2)cc1 2325873294 CBRKPWYEXXIPAB-IGKIAQTJSA-N 472.585 5.752 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 845735 AWQZJFGTYPBFMR-UHFFFAOYSA-N 457.317 5.007 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2)cc1Cl 1065294 UYEFBEKQSXIHNA-UHFFFAOYSA-N 498.410 5.607 0 50 JKAA O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(OCc2ccccc2)cc1 1146288 ANIWYZDXEYUOST-UHFFFAOYSA-N 491.499 5.106 0 50 JKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1 1167545 JWOJAJJENNDZSW-UHFFFAOYSA-N 485.769 5.796 0 50 JKAA CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCc1ccccc1-3 2284082 DGELAONUQQOFBU-UHFFFAOYSA-N 462.596 5.176 0 50 JKAA COc1ccc(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4cc(C)ccc4n3)cc2)cc1 2298813 NFIYEAJCKKBVOH-UHFFFAOYSA-N 460.537 6.610 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1cccc2ccccc12 2390678 ZUMRLFOZUDNSQD-UHFFFAOYSA-N 471.973 5.867 0 50 JKAA CCOC(=O)c1cc2c(C)n(-c3cccc(SC(F)F)c3)c(C)c2cc(C(=O)OCC)c1=O 2812339 PRKFIGQAMNEMOQ-UHFFFAOYSA-N 475.513 5.276 0 50 JKAA COc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)ccc1OCCCOc1ccccc1Cl 2822834 XUTVXZNWESYOGC-RCCKNPSSSA-N 481.907 5.680 0 50 JKAA O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(-c2nc3ccccc3s2)c1 2846205 RYQYIOZIWKJKPI-UHFFFAOYSA-N 474.636 6.188 0 50 JKAA CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(C)cc4Cl)cc(C)c3O)nc2c1 2865882 FKZKKTHJZWJLDI-UHFFFAOYSA-N 479.989 6.160 0 50 JKAA O=C(c1ccc(F)cc1)[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 8426559 JXNWIJMOCNBXED-NZQKXSOJSA-N 451.295 5.341 0 50 JKAA Cc1ccc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2OCc2ccc(C)cc2)cc1 11691899 FMNNTSOWHHICRW-UHFFFAOYSA-N 462.545 7.235 0 50 JKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3ccc(Oc4ccccc4)o3)C2)c1 11871726 GXMVFWKTQFOPSM-QFIPXVFZSA-N 453.542 6.166 0 50 JKAA Fc1ccc(CN2CCC(c3nnc(SCc4cccnc4)n3Cc3ccccc3)CC2)cc1 11910236 ZPURQGRHTSWEHI-UHFFFAOYSA-N 473.621 5.532 0 50 JKAA Cc1cccc(NC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 13857961 VMFVHIXHRZVYFD-KRRUAPOPSA-N 478.592 5.240 0 50 JKAA COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)N[C@H](C)c1ccccc1 13915102 XTNKNJVJBCBVDT-WCIBBKAISA-N 488.565 5.192 0 50 JKAA CC(C)C(=O)N1CCC(O)(c2ccc3oc(C(=O)N4CCC[C@H](c5ccccc5)CC4)cc3c2)CC1 14979388 RMUBHFDHEIXVIK-QHCPKHFHSA-N 488.628 5.309 0 50 JKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 19881042 OSULTZBKUFIZTG-ZJSXRUAMSA-N 481.777 6.163 0 50 JKAA CC[C@@H](Sc1nnc(NC(=O)c2ccccc2Cl)s1)C(=O)Nc1ccc(C(C)=O)cc1 32669160 DMOHAALTEIHMLD-QGZVFWFLSA-N 474.995 5.156 0 50 JKAA O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 45385744 MOQCFMZWVKQBAP-LBPRGKRZSA-N 478.820 5.869 0 50 JKAA in-vitro C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118922789 DFOFHELKYLKULT-XETUOGFFSA-N 476.654 5.923 0 50 JKAA c1ccc(CC[Sn](CCc2ccccc2)(c2ccccc2)c2ccccc2)cc1 169817308 AGIWKACYWNSCAY-UHFFFAOYSA-N 483.243 5.735 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[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 245255912 MIJYXULNPSFWEK-XENLZXDWSA-N 456.711 7.234 0 50 JKAA biogenic CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)[C@@H]5OC(C)(C)O[C@@H]5CC[C@]4(C)[C@H]3CC[C@]12C 257348998 KSKCWHFYKVFCKU-IHABOSAFSA-N 460.743 7.353 0 50 JKAA CCN(C(=O)C1CCOCC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(F)cc2F)CC1 299766305 NBDCGDWMJLGQTP-MHZLTWQESA-N 470.604 5.063 0 50 JKAA CC[C@H](C)[C@H](NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12)c1nc2ccccc2[nH]1 1776111652 JOZYTQHHXNUKSU-FYSMJZIKSA-N 469.541 5.684 0 50 JKAA Cc1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N2 1848442445 PYOZNSISMOBJDI-GDLZYMKVSA-N 454.618 5.253 0 50 JKAA COc1ccc(-c2oc3c(O)c4oc(=O)c(Cc5ccccc5)c(C)c4cc3c2CC(=O)O)cc1 1848443140 XAXHVZWERNUPMQ-UHFFFAOYSA-N 470.477 5.447 0 50 JKAA O=C(Nc1ccc(F)cc1)[C@@H](Oc1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1 1875268878 ZESJLLJTCOVYSC-VWLOTQADSA-N 476.345 7.014 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-n2cnc3ccccc32)cc1 1875272788 UBSMENHZHCIFKG-UHFFFAOYSA-N 477.568 7.154 0 50 JKAA O=C1CCCc2cc(Cl)c(S(=O)(=O)Nc3ccc(OCc4ccccc4Cl)cc3)cc2N1 1875329524 AYBDRSPLELSTSV-UHFFFAOYSA-N 491.396 5.648 0 50 JKAA CC(=O)c1oc2ccccc2c1NC(=O)[C@@H](C)OC(=O)c1ccc(-n2cnc3ccccc32)cc1 2325875270 LNMNNWQUUJWNHT-QGZVFWFLSA-N 467.481 5.158 0 50 JKAA Cc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C(=O)NCc4ccc(Cl)c(Cl)c4)c3N2)cc1 650954 UALCOCHCYPZBGP-RBUKOAKNSA-N 465.331 5.791 0 50 JKAA Cc1ccc(O)c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)c1 753575 VAGBKUVYCQEBMA-UHFFFAOYSA-N 452.845 5.396 0 50 JKAA COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 865945 VUYAJWIXWJGNRM-ZFWWWQNUSA-N 470.904 5.197 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1)Nc1nccs1 1141067 UGTHKSUQRJMRRO-UHFFFAOYSA-N 462.387 5.428 0 50 JKAA Cc1ccccc1CN(c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)S(C)(=O)=O 1145463 GZWUOJDMNKXTKJ-UHFFFAOYSA-N 463.386 5.520 0 50 JKAA CCOc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1175085 ZQSQKYUPPCMIEF-UHFFFAOYSA-N 493.412 5.222 0 50 JKAA O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccc(Cl)s1)c1ccc(Cl)cc1 1772147 HQNBPLXCQBWZFA-UHFFFAOYSA-N 473.381 5.778 0 50 JKAA CCOc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1 1804769 YSHXZNUOLGHDPH-UHFFFAOYSA-N 457.382 6.384 0 50 JKAA CC1(C)CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(OC(F)(F)Cl)cc2)S1 2192040 PRAUAQHWRIVOLZ-UHFFFAOYSA-N 494.778 7.081 0 50 JKAA O=c1c2c3c(sc2nc(SCc2c(Cl)cccc2Cl)n1-c1ccc(Cl)cc1)CCC3 2258477 WRYQJAILITXWNE-UHFFFAOYSA-N 493.868 7.188 0 50 JKAA CCOc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1 2769206 DOAPUCBBTKZCKE-GOSISDBHSA-N 456.542 5.809 0 50 JKAA CCOc1cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)cc(Br)c1OC(C)C 2861856 ISRZEOBLTJNHJI-LJQANCHMSA-N 454.364 6.262 0 50 JKAA CCN(CC)c1ccc2cc(-c3nnc(Nc4cc(Cl)ccc4OC)s3)c(=O)oc2c1 2956105 KJMSDQGQEZYNPU-UHFFFAOYSA-N 456.955 5.563 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)c1 2983938 YHZBAZIBIGBEOX-UHFFFAOYSA-N 495.988 6.160 0 50 JKAA Nn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccc(Cl)cc1Cl 3003389 SRCGIEVPHZBBOJ-UHFFFAOYSA-N 484.368 5.596 0 50 JKAA 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)CC[C@@]2(C)[C@H](O)C1 4097836 YOQAQNKGFOLRGT-UXXABWCISA-N 458.727 6.112 0 50 JKAA biogenic,in-vitro CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccnc3)c2C(=O)Nc2ccccc2Cl)C1 9995000 CDBRCKSLNBHXET-MRXNPFEDSA-N 468.022 6.452 0 50 JKAA CCOc1ccc(-c2cc(C(F)(F)F)c3c(Br)nsc3n2)cc1Br 12412008 UYJVWBRNQNGJOS-UHFFFAOYSA-N 482.119 6.301 0 50 JKAA O=C(NCc1ccccc1)/C(NC(=O)c1ccccc1)=C(/Sc1ccccn1)c1ccccc1 13467883 MGHDIFIZOJVVBZ-QPLCGJKRSA-N 465.578 5.289 0 50 JKAA O=C(Nc1ccccc1Br)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13746126 CQTIOKPDHJOOPY-UHFFFAOYSA-N 450.380 5.388 0 50 JKAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(F)cc2)cc1 14186009 FVNUEDNNOROKKR-UHFFFAOYSA-N 490.556 5.482 0 50 JKAA COc1cc2nc(-c3ccccc3C)c(CN(C(=O)c3ccoc3)C3CC3)cc2c(OC)c1OC 14952468 UPHLNFSLRAFMNS-UHFFFAOYSA-N 472.541 5.634 0 50 JKAA O=C1OC(c2ccccc2)=N/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 15685020 ILMUVJIIQAIELU-PXLXIMEGSA-N 470.326 5.646 0 50 JKAA Cc1ccc(Cl)c(O[C@@H](C)C(=O)Nn2c(=S)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)c1 20357260 WRDVQGSWBLTSNN-ZDUSSCGKSA-N 486.018 5.595 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@H](C)O)cc4)c(Cl)c3N2)cc1 101192665 HDWPAJWJBOYYBC-UYHISHBKSA-N 494.901 5.511 0 50 JKAA Clc1cccc([Si](c2cccc(Cl)c2)(c2cccc(Cl)c2)c2cccc(Cl)c2)c1 169817925 PBZDXNQFKKUZBP-UHFFFAOYSA-N 474.290 5.678 0 50 JKAA CC(C)(C)C1=C[C@]2(C(C)(C)C)[C@@H]1[C@H]1C=C[C@H]2n2c(=O)n([C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 248342400 YCUICLKUNQFEOC-CUOBATGESA-N 451.655 5.499 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 253501672 QNCSSTYPDRITJP-DCTKSAERSA-N 491.760 8.648 0 50 JKAA biogenic CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 253530023 UVZUFUGNHDDLRQ-UBCUPDTMSA-N 490.772 9.253 0 50 JKAA biogenic CCOC(=O)c1ccc(NC(=O)[C@H](Sc2nc3ccc(Cl)cc3[nH]2)c2ccccc2)cc1 334163304 NZJDPZWFAIPCAA-OAQYLSRUSA-N 465.962 5.865 0 50 JKAA Cc1ccc(-c2nc(NC[C@H](c3ccccc3)N3CCCCC3)c3oc(-c4ccccc4)nc3n2)cc1 825182653 LCXJTYQVSYGHRL-AREMUKBSSA-N 489.623 6.899 0 50 JKAA CCN1C(=O)C[C@H](C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)[C@H]1c1cccc(C)c1 1875352522 KIDBEVWOXKVAFK-RPLLCQBOSA-N 481.621 6.334 0 50 JKAA CC(C)(C)OC(=O)[C@@H]1C[C@]12CC[C@@H](C(=O)N[C@@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1)C2 1875362124 RYBHVECKUUBDIT-BZACTLBSSA-N 476.608 5.145 0 50 JKAA Cc1cc(-c2cc(C(=O)NCc3ccc(Oc4ccc(C(C)C)cc4)cc3)no2)ccc1OC(C)C 2050025076 RJICEWDXCPQJGO-UHFFFAOYSA-N 484.596 7.283 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3cc(OC)c(OC)c(OC)c3)cc12 633080 FUPWPBKYSDKZRE-UHFFFAOYSA-N 494.931 5.088 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc(C)c1C 674286 XJXNVIQVFIZFMZ-DOMZBBRYSA-N 482.484 5.244 0 50 JKAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3N2)cc1OC 674821 ZDCPIAMBTSTQSJ-AUUYWEPGSA-N 496.873 5.172 0 50 JKAA CCOc1cc(C(=S)N2CCCCC2)cc(Br)c1OCc1ccccc1F 1072757 WOESHLMTKNRXJP-UHFFFAOYSA-N 452.389 5.727 0 50 JKAA CCCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1748232 QGHGPIVZNPRJIH-CQSZACIVSA-N 461.308 5.458 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4ccccc4F)ccc3c2=O)cc1OC 1777180 ZNZVFWIJRFKSCV-UHFFFAOYSA-N 488.389 5.854 0 50 JKAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3N2)cc1 2301533 JKJNFOHBTCPXLK-QZTJIDSGSA-N 484.400 6.003 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1cc2ccccc2o1 2814009 IWRHYAQMDGBCMW-UHFFFAOYSA-N 482.348 6.675 0 50 JKAA CCOC(=O)c1sc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)c(C(=O)OCC)c1C 2856952 UXUDAZKOYXGMLQ-UHFFFAOYSA-N 492.953 5.474 0 50 JKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1Br 2965510 VZMBWMRGRIYDDN-UHFFFAOYSA-N 485.765 6.870 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1Cl 2991235 PIMRKIVWPQWWFT-UHFFFAOYSA-N 486.380 6.327 0 50 JKAA COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1 3006646 VYMILMYEENZHAR-HSZRJFAPSA-N 467.949 5.184 0 50 JKAA in-vitro CN(c1ccccc1)c1ccc(CN2CCOc3ccc([C@@H](O)c4ccccn4)cc3C2)cc1 11790871 NHPUCQJMVQEQEL-GDLZYMKVSA-N 451.570 5.326 0 50 JKAA Cc1ccc2[nH]cc(CCNC(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(F)(F)F)n4n3)c2c1 13961366 AGIJPJVVJJRSRR-UHFFFAOYSA-N 497.908 5.831 0 50 JKAA COC[C@@H]1CCCN(C2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)C1 14982133 CZYQNJHKAYSGHV-RUZDIDTESA-N 463.666 5.365 0 50 JKAA COc1ccc(-c2nc3c(C)cccc3cc2CN(Cc2ccco2)C(=O)c2csc(C)n2)cc1 14997213 CPTOFKLELJHGIO-UHFFFAOYSA-N 483.593 6.419 0 50 JKAA Clc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)c(Cl)c1 19880957 XLCPZOFJOIXYQS-IRLDBZIGSA-N 464.179 7.543 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)Nc2cc(Cl)ccc2Cl)C1 20563023 UAAZZKKIZURPLB-LLVKDONJSA-N 463.390 5.418 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 25576296 AIGWYVWIPQQCEG-IFMALSPDSA-N 474.185 6.998 0 50 JKAA Brc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc2ccccc2c1 147678854 ZPMPPIIUVAZBBQ-UHFFFAOYSA-N 451.161 7.462 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3cc(C)ccc3N12 226838053 GPTGDOKEXAVNIW-TXQUNOLYSA-N 480.539 5.086 0 50 JKAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1 299781687 MEZSRKQXKDYNNH-LJAQVGFWSA-N 494.639 5.118 0 50 JKAA C[C@@]1(O)CCOC2(CCN(C(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)CC2)C1 1704301357 WHFYNTHJMADMCT-RUZDIDTESA-N 450.966 5.091 0 50 JKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@@H]2C[C@H]2c2cccs2)cc1Br 1857798465 HZEWPYRTZOUVSI-HZPDHXFCSA-N 496.382 6.239 0 50 JKAA CC[C@H](C)NC(=O)c1cccc(CNC(=O)Nc2ccc(Nc3cccc(SC)c3)cn2)c1 1875329137 HCZGFVVKWCLZNZ-KRWDZBQOSA-N 463.607 5.397 0 50 JKAA COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OC 1011762 PNCXCDMJHYCGBH-NVNXTCNLSA-N 454.729 5.361 0 50 JKAA COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccccc3OC)C2)cc1OC 1077197 PIKUXTHGJPRFRL-KRWDZBQOSA-N 485.334 5.059 0 50 JKAA Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 1181172 RVUBXWKZJFLTRM-UHFFFAOYSA-N 495.967 5.258 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc1Cl 1827907 GCLGVNBBAVPLHE-UHFFFAOYSA-N 472.060 6.676 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(CC)cc3)nc3ccccc23)sc2c1CC[C@H](C)C2 2081589 ULQXWWLDWSSFFU-SFHVURJKSA-N 498.648 7.080 0 50 JKAA COc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 2087970 VTQKIYBENIRTKX-INIZCTEOSA-N 494.414 6.069 0 50 JKAA Cc1ccc(C(C)C)c(Oc2ccc(Cl)cc2NC(=O)c2cc(Cl)cc(Cl)c2O)c1 2306178 OUERYRXNHLOGKB-UHFFFAOYSA-N 464.776 7.829 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)Nc3ccc(Br)cc3F)cc(-c3ccncc3)nc12 2867562 OUDSYDPPVANXNN-UHFFFAOYSA-N 470.729 6.413 0 50 JKAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)cccc3C(C)C)cc2)cc1OC 2873833 SPFZBYAFLMVVTD-UHFFFAOYSA-N 482.602 5.213 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=S)NC(=O)c1ccccc1Cl 2982167 KDOXTWFMAIWGJU-UHFFFAOYSA-N 490.799 6.890 0 50 JKAA COc1cc(Br)c(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1OC 3623969 VYBYXLNKXZETSS-UHFFFAOYSA-N 462.321 5.167 0 50 JKAA COc1ccc(-c2csc(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C(C)C)cc3)n2)cc1F 4030740 RCYNNHDJLIKHDB-AREMUKBSSA-N 489.591 7.576 0 50 JKAA Cc1ccc(NC(=O)NCCCCCCNC(=O)Nc2ccc(C)c(Cl)c2)cc1Cl 5068843 BTYBXOFFOGHVFI-UHFFFAOYSA-N 451.398 6.114 0 50 JKAA Cc1cccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)c2ccccc2)c1 8873517 JAXNXAZZRZLPOL-UHFFFAOYSA-N 470.550 5.728 0 50 JKAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3cc4ccccc4[nH]3)CC2)N1CCc1ccccc1 14742293 VSOXNDZRWSWNQI-UHFFFAOYSA-N 492.623 5.210 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC[C@H]3CC=CCC3)cnc2n1CC(C)C 14745448 KVYXDHGKXFEVRM-KRWDZBQOSA-N 450.539 5.092 0 50 JKAA CN1C(=O)C[C@](CC(=O)N2CC[C@@H](c3ccccc3Cl)C2)(c2ccc(-c3ccccc3)cc2)C1=O 14882998 FDRMHTRBOVNJGC-MNNSJKJDSA-N 486.999 5.040 0 50 JKAA Fc1ccc(CSc2nnc(C3CCN(Cc4ccccc4)CC3)n2C[C@@H]2CCCO2)cc1 14965885 YLSINMNLUQMAKK-DEOSSOPVSA-N 466.626 5.268 0 50 JKAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)CN1Cc1cc(C)ccc1C 14982452 CULGQLMJFSTDFJ-GIGWZHCTSA-N 493.607 5.065 0 50 JKAA CCN(CC)[C@@H]1CCN(C(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@@H](c2ccsc2)C3)C1 15071609 NIHSEULIUQLAAT-CJFMBICVSA-N 493.698 5.153 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(C)cc2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12 15228525 SRIYWQASTMNSHR-UHFFFAOYSA-N 460.533 6.384 0 50 JKAA CCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(CC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 16345435 AVSGJUWRHLIJQN-HXUWFJFHSA-N 498.472 5.564 0 50 JKAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1ccc(F)c(Br)c1 16677746 MINPIOUTWVHTLW-QFIPXVFZSA-N 466.358 5.094 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 33891859 ZNDKNEXFQBWQKO-XEDBTPMOSA-N 478.832 5.652 0 50 JKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1cc(Br)ccc1OC)O2 34782324 BWLAFRDCDATMAY-DHLKQENFSA-N 479.374 6.099 0 50 JKAA c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1 66377861 JULFJTZPJNNMQK-UHFFFAOYSA-N 458.604 10.022 0 50 JKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)c3c(sc4ncn(CCc5ccco5)c(=O)c34)C[C@@H]12 230109051 RBHRLCFHKQSZOZ-LDIMMVFUSA-N 486.637 5.872 0 50 JKAA biogenic CC(=O)OC1=C2C(=CC[C@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]2(C)C1 257350392 XEDMUCXXGYPYSX-LDTCSGSSSA-N 496.732 7.792 0 50 JKAA O=C(Nc1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1)c1ncccc1C(F)(F)F 263640124 YJFUMIXMMFYSBZ-UHFFFAOYSA-N 452.767 5.543 0 50 JKAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3cc(C)cc(C)c3)CC2=O)cc1 334163319 YQTCMMMUKSCCBD-ISKFKSNPSA-N 499.611 5.012 0 50 JKAA O=C(Nc1ccc2oc3ccccc3c2c1)c1ccc(NS(=O)(=O)c2ccc3nc(O)[nH]c3c2)cc1 682894268 QEIKTJWMRTYGHY-UHFFFAOYSA-N 498.520 5.221 0 50 JKAA CN(C(=O)[C@@H]1C[C@@]12CCc1cc(Br)ccc12)[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 1875346824 NNPPCWWICFODAF-BFLUCZKCSA-N 498.823 6.694 0 50 JKAA Cc1nc(-c2ccc(Br)cc2)sc1[C@H](C)N=c1[nH]n2cc(-c3cccnc3)nc2s1 1875352459 HXMMXWFOCDIDBY-ZDUSSCGKSA-N 497.447 5.642 0 50 JKAA CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccccc2)cc1 732251 ZAAUNHJFBKBEJF-UHFFFAOYSA-N 458.587 5.681 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccccc2Br)cc1)c1ccccc1Br 777882 OUUIDBYNEJNZQA-UHFFFAOYSA-N 474.152 5.716 0 50 JKAA COc1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)c1 1010616 MEZGRUDWGYFZAA-UHFFFAOYSA-N 465.509 5.452 0 50 JKAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3cccc(F)c3)sc3c2CCCC3)c1 1017525 HQHBQENTMVTQID-UHFFFAOYSA-N 454.523 5.288 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(Cc3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1 1228395 QBNJWTNLYDGJHN-UHFFFAOYSA-N 494.591 5.657 0 50 JKAA COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c1 1293693 CYGNWHPSFLPNMX-UHFFFAOYSA-N 479.989 5.888 0 50 JKAA O=C(CSc1nc2ccc(NC(=O)c3ccccc3Br)cc2s1)Nc1ccccc1 2835321 IHOVIEPCHFAMOI-UHFFFAOYSA-N 498.427 6.042 0 50 JKAA COc1cc(Br)cc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)oc12 2845453 DMZJEBDAAWBQJF-UHFFFAOYSA-N 476.632 5.489 0 50 JKAA COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccccc1Cl 2871772 AVNZZLIVDQZVTL-UHFFFAOYSA-N 488.971 6.771 0 50 JKAA O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1cc2cc(Br)ccc2oc1=O 2910727 OMYXLBJSSBDDHW-QFIPXVFZSA-N 463.283 5.337 0 50 JKAA Cc1ccccc1NC(=O)Nc1nnc(-c2ccccc2SCc2ccccc2F)s1 2978047 ZCEQPDOFABSATQ-UHFFFAOYSA-N 450.564 6.589 0 50 JKAA Cc1ccc(C2=CSc3nc(-c4cccc(C(F)(F)F)c4)c(Br)n3N2)cc1 5298028 IWUSHDUTONQWQX-UHFFFAOYSA-N 452.299 6.288 0 50 JKAA Cc1cccc(C(=O)Nc2c(C(=O)NCc3ccc(Cl)cc3)sc3nc(C)cc(C)c23)c1 8590722 XBAQOKUEMFNDJF-UHFFFAOYSA-N 463.990 6.057 0 50 JKAA Cc1cccc2c(C(=O)OCC(=O)c3ccc(Br)cc3)cc(-c3ccc(Cl)cc3)nc12 8721555 KGYQSUSKDGIZNF-UHFFFAOYSA-N 494.772 6.666 0 50 JKAA Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)c1cc2cc(F)ccc2[nH]1 12035178 WTFBJDNEHJSTDC-UHFFFAOYSA-N 497.530 5.167 0 50 JKAA COc1cc(-c2cccnc2)cc2c1OCCN(C(=O)C(c1ccccc1)c1ccccc1)C2 12190056 CHULOSQHFOCZEF-UHFFFAOYSA-N 450.538 5.310 0 50 JKAA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(Cc4cccn4-c4ncccn4)C3)c2)c1 12386619 CEOUNPQDYWGFTL-DEOSSOPVSA-N 451.574 5.093 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577490 NOZHEUIUIKOVST-AHKZPQOWSA-N 485.381 6.853 0 50 JKAA COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(C)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 25579158 ZTWMZCQDSWBODJ-QFQXNSOFSA-N 462.933 5.418 0 50 JKAA Cc1ccc(N2CCN(CCCOc3ccc(C(C)(C)CC(C)(C)C)cc3)CC2)cc1Cl 25691830 CKSDKVQVVABRPI-UHFFFAOYSA-N 457.102 6.953 0 50 JKAA COc1ccc([C@@H]2[C@@H]3C(=O)c4ccccc4[C@]3(O)[C@@](O)(c3ccccc3)[C@@H]2c2ccccc2)cc1 100661047 MHKQZXSVQZIDFQ-DANBDECHSA-N 462.545 5.164 0 50 JKAA CCCC[Sn](CCCC)(CCCC)c1cc2nc(Cl)nc(Cl)c2s1 169919199 DVRHIDUONZJHFV-UHFFFAOYSA-N 494.120 7.054 0 50 JKAA O=C(Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O)c1cccc(Br)c1 170618453 KPFXDKPXRDKMNU-UHFFFAOYSA-N 498.174 5.972 0 50 JKAA COc1cccc(C2=NN3[C@H](c4cc(OC)c(OC)c(OC)c4)Oc4ccc(Cl)cc4[C@H]3C2)c1 248149273 ZWKXBJVDQFYTLR-RLWLMLJZSA-N 480.948 5.617 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 253609225 IHOQNBAZWVTKFK-RFSQQJPZSA-N 488.756 9.174 0 50 JKAA Cc1cc(C)n(-c2ccc(-c3nnc(-c4cc5cc(Oc6ccccc6)ccc5n4C)s3)cc2)n1 334163412 RBAWYKYUPDIEAA-UHFFFAOYSA-N 477.593 6.959 0 50 JKAA Cc1ccccc1-c1cc(C(=O)Nc2nnc(-c3ccccc3)s2)c2cnn(C(C)C)c2n1 491347303 UUTYZRSCDKOHQH-UHFFFAOYSA-N 454.559 5.758 0 50 JKAA C[C@@H]1CCc2c(sc3nc(CCC(=O)O[C@@H](c4ccncc4)c4ccc(F)cc4)nc(O)c23)C1 728415542 ZTLJNRWUNFJYHP-OYLFLEFRSA-N 477.561 5.321 0 50 JKAA CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772491883 ILGNRIAATVOZEW-KZGOLUCISA-N 452.635 5.821 0 50 JKAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCc3cccc4[nH]ccc34)ccc2c1 1848442923 OWMDTCMBJXCMLS-UHFFFAOYSA-N 492.531 5.863 0 50 JKAA O=C(NCc1ccc2cccnc2c1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302586 XFLBHRDKVNUQKS-AREMUKBSSA-N 483.443 5.739 0 50 JKAA COc1ccc(CNc2ncccc2C(=O)Nc2ccccc2-c2ccc(Cl)cc2)c(C)c1 1875355809 AOBOVSHCCKCUEA-UHFFFAOYSA-N 457.961 6.583 0 50 JKAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1cc(-c2ccc3ccccc3c2)[nH]n1 2325842330 VBQGHAVILDRLOV-UHFFFAOYSA-N 456.365 5.410 0 50 JKAA C[C@@H](C(=O)N[C@](C)(Cn1cnc2ccccc21)C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 2325876220 NMAFUGQMHOLXRO-PVPMGCCUSA-N 474.948 5.087 0 50 JKAA O=C(NC[C@H](Cc1cccc2ccccc12)C(=O)O)c1[nH]c2ccc(Br)cc2c1Cl 2325877424 QSZCJUGVYYUHRP-HNNXBMFYSA-N 485.765 5.410 0 50 JKAA CC(=O)c1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)c1 692405 YRUBAVFIASTSIL-UHFFFAOYSA-N 477.520 5.646 0 50 JKAA COc1ccccc1NC(=O)NC[C@]1(C)C[C@@H](NC(=O)Nc2ccccc2OC)CC(C)(C)C1 758090 PBCUGGDRLQROQN-HFJWLAOPSA-N 468.598 5.232 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc(C(=O)N(CC)CC)c1C 995706 JSSICZMDSKAGBD-UHFFFAOYSA-N 464.587 5.635 0 50 JKAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccc(Cl)c3)[C@H](c3cccs3)C2)cc1 1053004 WFEDMAHPRKXUHJ-FQEVSTJZSA-N 474.007 5.155 0 50 JKAA COc1cc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc(OC)c1OC 1184787 HZPDNOWGUKZAOH-UHFFFAOYSA-N 495.988 5.589 0 50 JKAA Cc1ccc(C)c(-c2nc3ccccc3c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C)c1 1460273 LPVOGAGYBZWJJF-UHFFFAOYSA-N 493.607 5.514 0 50 JKAA O=c1c2c(nc(SCc3ccccc3)n1-c1ccccc1)-c1ccccc1CC21CCCCC1 1773392 WVQULTGKQZUFDC-UHFFFAOYSA-N 464.634 6.950 0 50 JKAA biogenic O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2Cl)oc1NCc1ccccc1 2066955 OXPBSQVLWQKFKS-UHFFFAOYSA-N 493.799 6.747 0 50 JKAA Cc1cc2c(cc1C)-c1c(sn(-c3ccc(Cl)c(C(F)(F)F)c3)c1=S)C(C)(C)N2 2269451 ZVPSQWIAHSEFJA-UHFFFAOYSA-N 454.970 7.885 0 50 JKAA CCCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 2935193 WCMVEZPNLAKAAY-UHFFFAOYSA-N 457.357 6.677 0 50 JKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc1Br 2984412 YCDIJBNYDBVJAW-UHFFFAOYSA-N 485.765 6.870 0 50 JKAA COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(C)c(C)cc4O)c3[C@@H]2c2ccccc2)cc1 8845341 LMVCSGFKYIDSMP-MHZLTWQESA-N 453.542 5.196 0 50 JKAA O=C(CSc1nnc(NC(=O)CCc2ccccc2)s1)Nc1ccc2c(c1)oc1ccccc12 9425519 ATSFFLZFWIHEED-UHFFFAOYSA-N 488.594 5.740 0 50 JKAA CCc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(CC)C(=O)C3CCOCC3)CC2)cc1 12099794 CGBCFXBRPDMROB-GDLZYMKVSA-N 462.678 5.347 0 50 JKAA Cc1ccsc1C(=O)N1CCC[C@@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 12191421 LQQYPBZJZURPEG-RUZDIDTESA-N 488.697 6.367 0 50 JKAA COc1ccccc1CCC(=O)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12244614 HTSFCXMKSHLHQD-VWLOTQADSA-N 479.642 5.519 0 50 JKAA Cc1ccsc1[C@@H]1Cc2c(C(=O)N3CCOCC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 14960633 CRZKYSKLWDASQX-NRFANRHFSA-N 487.046 5.031 0 50 JKAA CP(C)(=O)COc1ccccc1OCCOCCOc1ccccc1OCP(C)(C)=O 15636326 MPARVBXYEPXDKM-UHFFFAOYSA-N 470.439 5.079 0 50 JKAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCC[C@H]1c1cccc(F)c1 15671029 VQJKLDZRZFWBBL-KRWDZBQOSA-N 460.456 5.593 0 50 JKAA O=c1c2c3c(sc2ncn1C1CCCC1)C[C@H](NCc1nc(-c2ccccc2)cs1)CC3 19837192 RAKIFEWJBKETBV-QGZVFWFLSA-N 462.644 5.344 0 50 JKAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 19912910 HRSGVSDFNLDQGY-UHFFFAOYSA-N 497.897 5.980 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C2CCCCC2)cc1OC 19913045 ANLXHXSYRAMLSX-GBXCKJPGSA-N 471.395 5.916 0 50 JKAA CCOc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)c1 137886417 FPSDNMWJSNNGOE-RJGXRXQPSA-N 483.351 5.443 0 50 JKAA CCOc1cc(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3Cl)no2)cc(OCC)c1OCC 169754574 VUGSJIPAQAWWPI-IBGZPJMESA-N 485.968 5.563 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccncc4)Oc4ccc(Br)cc4[C@H]3C2)cc1OC 239412367 SPGJNNZCDMVHTI-XXBNENTESA-N 466.335 5.104 0 50 JKAA CCOc1ccc([C@@H]2C[C@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 1775965243 XXXLBLFLAZWHFT-RRPNLBNLSA-N 467.569 5.367 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1 1875272769 OAXYVDCSYVWGBP-UHFFFAOYSA-N 495.558 7.498 0 50 JKAA COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)c2ccccc12 1875302768 GQLZZYGQMORGQW-UHFFFAOYSA-N 478.492 5.058 0 50 JKAA COc1ccc(Br)cc1CN(C)C(=O)Nc1cc(C(C)C)nn1Cc1ccccc1 1875337095 SZTOFLCREOTNLX-UHFFFAOYSA-N 471.399 5.490 0 50 JKAA Fc1ccc(C2(Cn3c(-c4ccc(Cl)nc4)nnc3N3C[C@H]4CCCCC[C@@H]43)CCOCC2)cc1 1875347971 ZPGNWNVFYFGWGN-OFNKIYASSA-N 496.030 5.650 0 50 JKAA COc1ccc(N2C(=O)c3ccccc3N(C)[C@@H]2C2=Cc3cc(Br)ccc3OC2)cc1 2325760924 QEYCEIYRIFHNIU-DEOSSOPVSA-N 477.358 5.356 0 50 JKAA O=C(O)c1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@H](c1ccc(Cl)cc1)c1cccc(F)c1 2325877189 LZZACPADGDEBMN-LJQANCHMSA-N 487.858 5.264 0 50 JKAA Cc1ccc2oc(-c3cccc(NC(=O)c4ccccc4I)c3)nc2c1 726921 WBCWCRGQBIIEPE-UHFFFAOYSA-N 454.267 5.660 0 50 JKAA Cc1ccccc1C(=O)Nc1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)c1 1005202 WXPPDTZJYCOJIX-UHFFFAOYSA-N 476.989 5.671 0 50 JKAA COc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(c4ccccc4F)CC3)c2C)cc1 1116217 BQLTXCHCQVSACK-UHFFFAOYSA-N 455.533 5.320 0 50 JKAA CCOc1ccc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1C 1160198 DGQGEOOBXABLCV-SFHVURJKSA-N 459.369 5.233 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc(C(C)=O)c1C 2084344 RKJZPPWYRLUQPG-NRFANRHFSA-N 453.585 5.908 0 50 JKAA CCc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3 2261002 LIPSOCCSUHYUMW-UHFFFAOYSA-N 489.666 5.928 0 50 JKAA CO/C(=C\C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@H](C)/C=C/C=C/C(C)C)n2)n1)OC 2584454 XKTFQMCPGMTBMD-ZDBABOMLSA-N 487.691 5.818 0 50 JKAA in-vivo CC(C)(C)c1ccc(OC(=O)NC2(C(Cl)(Cl)Cl)Oc3cc(Cl)c(Cl)cc3O2)cc1 2689756 ISLXJJLAIMFSIQ-UHFFFAOYSA-N 499.605 6.875 0 50 JKAA Fc1ccccc1CSc1nnc2c(n1)O[C@H](c1ccc(Br)o1)Nc1ccccc1-2 2825358 VAZXWOUBORTNTI-LJQANCHMSA-N 485.338 5.829 0 50 JKAA CCCn1c(SCC(=O)Nc2c(C)cc(Br)cc2CC)nnc1-c1ccccc1 2837631 NAORAXVCDKHVAV-UHFFFAOYSA-N 473.440 5.719 0 50 JKAA O=C(CSCc1ccc(Cl)cc1Cl)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 2846463 MUZWJZYUGYALDE-UHFFFAOYSA-N 470.381 6.582 0 50 JKAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1c(F)cccc1F 2858703 XWICTQYXDFXUDE-UHFFFAOYSA-N 471.312 5.106 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 2917970 GGMAETSCDLVVKD-DNQXCXABSA-N 460.896 5.292 0 50 JKAA CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3o2)cc1 2979183 BBJIDALWFVWKTP-UHFFFAOYSA-N 463.990 6.573 0 50 JKAA O=C(NC(=S)Nc1ccc(I)cc1Cl)c1ccc(Cl)cc1Cl 3002926 NOYCKSGQWUJGEQ-UHFFFAOYSA-N 485.561 5.378 0 50 JKAA Cc1cccc(-n2ccnc2CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)c1 12299720 YVLSZUGHKBWQRE-NRFANRHFSA-N 451.014 5.143 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NC[C@H]3CC=CCC3)cnc2n1Cc1ccccc1 14740917 XHHWAJMOYMDXTQ-FQEVSTJZSA-N 495.583 5.287 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2cc3ccccc3[nH]2)CC1 15067906 SPPWNGGXUDJJNU-AREMUKBSSA-N 475.633 5.964 0 50 JKAA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)NC(C)C)cc1 19912592 RSZYQRVKGFLAKU-BKUYFWCQSA-N 457.357 5.857 0 50 JKAA O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 20255594 LEXQCJHECWUXPV-UHFFFAOYSA-N 490.412 5.212 0 50 JKAA Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1C 20417899 PRYKWXMZVKRADF-UHFFFAOYSA-N 451.617 5.254 0 50 JKAA C[C@H](NC(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)c1nccs1 20600959 UQDMQJMWBDDQAU-SFHVURJKSA-N 493.654 5.113 0 50 JKAA CCOc1cccc2cc([C@@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3F)c(Cl)nc12 170612437 WAOHAOOQEQQJLL-QHCPKHFHSA-N 473.935 6.418 0 50 JKAA C[C@@H](CCC(=O)NCc1ccccn1)[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 334162217 PZIMRCURBIMAQI-FSXCEXKNSA-N 482.709 5.105 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3cccc4cccnc34)C2=C1O 888088742 ORHANZGRUPZCOI-VWLOTQADSA-N 464.569 6.085 0 50 JKAA CC[C@]12C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C(C)=C(CC[C@H](C)CNC(C)=O)O2 1857524688 XDYAORUBBXVCPQ-HFIXWWEESA-N 483.737 6.542 0 50 JKAA COCCOc1cccc(-c2nc(CC[C@H]3CC3(F)F)n(Cc3ccc4ccccc4c3)n2)c1 1875349180 PMHRUUKYFZFYSC-QHCPKHFHSA-N 463.528 5.760 0 50 JKAA O=C(Cc1ccc(OCc2ccc(Cl)cc2)cc1)N=c1cc(-c2ccc(Cl)cc2)o[nH]1 1875352061 RSWXQXNBKIPTHJ-UHFFFAOYSA-N 453.325 5.831 0 50 JKAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cccnc1 2325894441 SDIRCAZHIVHVPY-AREMUKBSSA-N 459.565 5.137 0 50 JKAA O=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 1063559 RLWYRVQAYOQPLU-UHFFFAOYSA-N 499.803 5.589 0 50 JKAA CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 1122756 OOMFFXUSUMPJLI-UHFFFAOYSA-N 470.392 5.324 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccccc2)cc1 1141833 JCACIEXYSLDVOV-UHFFFAOYSA-N 472.566 5.196 0 50 JKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c2ccccc2)cc1 1165217 GZVVEKMNWYAISD-MHZLTWQESA-N 475.500 5.577 0 50 JKAA COc1ccc(-n2c(SCc3ccc(C(=O)O)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1804764 RSDLHBSZKNQNFG-UHFFFAOYSA-N 473.598 6.231 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)cc1 2375944 ZVZGPPUOAGKJAJ-UHFFFAOYSA-N 469.397 6.280 0 50 JKAA CCOc1ccc(-n2c(SCc3cc(C)ccc3C)nc3sc4c(c3c2=O)CCCC4)cc1 2508626 DFKBYKBVOYPASY-UHFFFAOYSA-N 476.667 6.634 0 50 JKAA CCOc1cccc(-c2cc(C(=O)Nc3nc(-c4ccc(C)c(C)c4)c(C)s3)c3ccccc3n2)c1 2784793 BGSGXWRXHJBANL-UHFFFAOYSA-N 493.632 7.602 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=S)N2c3ccc(F)cc3CC[C@@H]2C)c(C(=O)OC)c1C 2853352 PQBKWWFUCXTWHP-ZDUSSCGKSA-N 477.627 5.002 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1 2998126 IUUCHHUZYOFEKW-UHFFFAOYSA-N 498.427 5.861 0 50 JKAA O=C(Nc1cccc(Br)c1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 2999318 PHGYHTJHFOBGNM-UHFFFAOYSA-N 456.167 5.247 0 50 JKAA CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 8443151 QIUDHDKYASAPEB-UHFFFAOYSA-N 457.574 5.080 0 50 JKAA Cc1ccc(CNC(=O)c2ccc(-c3nc(CS(=O)(=O)c4ccc(C)cc4)c(C)o3)cc2)cc1 8592936 QEWDNAXUKPZORC-UHFFFAOYSA-N 474.582 5.171 0 50 JKAA CCOCN(C(=O)Cn1c(COc2ccc(OC)cc2)nc2ccccc21)c1c(C)cccc1CC 8779014 WJXATDWSKYUYHI-UHFFFAOYSA-N 487.600 5.522 0 50 JKAA CC[C@@H]1CCCCN1C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)CC1 11785955 YPJFEODMXDMTLM-OAQYLSRUSA-N 494.035 5.144 0 50 JKAA COc1cc(CN2CCC(n3c(C)nc4cc(C(F)(F)F)ccc43)CC2)cc(OC)c1OC 12240535 DJKHMJKMCFJGBD-UHFFFAOYSA-N 463.500 5.226 0 50 JKAA Cc1ccc(C(=O)N2CCCC[C@H]2CCOc2ccc(CN(C)Cc3cccs3)cc2)cc1 14989751 LNQVYSINXXADOT-VWLOTQADSA-N 462.659 6.152 0 50 JKAA CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1 17281955 HYUSSMRNVKEDBR-ISKFKSNPSA-N 467.338 6.229 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@@H]3CC[C@]12C 43758053 CHGXNBNSBAPZDU-YTXDGHQMSA-N 482.671 8.502 0 50 JKAA CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1 95560498 ONYWALXTZFPKAS-UZTOHYMASA-N 499.548 7.521 0 50 JKAA in-vitro COC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCC1c2ccccc2-c2ccccc21 97756905 USLNQROKFGAIPJ-MHZLTWQESA-N 451.522 5.463 0 50 JKAA CC(C)C[C@H](C(=O)N[C@H](C)c1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 101673547 UDWRLQOCTHAZNN-FXCXCGMNSA-N 492.619 5.171 0 50 JKAA CO[C@@]12CC[C@]3(C)[C@H]4CCC(=O)O[C@@]4(C)C[C@H](OCOCC[Si](C)(C)C)[C@@]3(O1)C(C)(C)C2 169832259 DZQVALKWOQOEHR-QBEJEAICSA-N 468.707 5.128 0 50 JKAA BrC1(Br)[C@H]2C[C@@]34C[C@H]5C[C@H]5C[C@]3(C[C@H]21)C4(Br)Br 216522211 OSRTYYISXGTZKB-MXULBQIISA-N 489.871 5.415 0 50 JKAA COc1c2c(cc3c1[C@@H](c1ccccc1)CC(=O)O3)C=CCCCC(=O)CCC[C@H](C)OC2=O 254705529 KAIDUUNCYDXEDE-PGRDOPGGSA-N 462.542 5.618 0 50 JKAA biogenic CC(=O)O[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@@]4(C)[C@@]3(Br)C(=O)C[C@@]12C 257349100 LLIVSJLEUZJHPB-JTGROWEPSA-N 497.470 5.225 0 50 JKAA CCCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(OC)cc2)cc1 822995939 ATTVLYNEXMTOHJ-UHFFFAOYSA-N 457.599 5.980 0 50 JKAA COc1ccc(-c2nc(-c3csc(-c4ccsc4)n3)n(-c3ccc(OC)c(OC)c3)n2)cc1 1875348530 UOWWAEVRLGMANU-UHFFFAOYSA-N 476.583 5.812 0 50 JKAA COC(=O)c1nc2ccc(NC(=O)Nc3ccc4c(ccn4CC(=O)OC(C)(C)C)c3)cc2s1 1875351798 JJCFMSPXUNPYOW-UHFFFAOYSA-N 480.546 5.023 0 50 JKAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cc4ccc(C(F)(F)F)cc4[nH]3)c2)c1 1875351888 MPFJCMGGXCJVEG-UHFFFAOYSA-N 466.463 6.069 0 50 JKAA CC(C)(C)c1cccc([C@@H](NC(=O)c2cccc(CN3CCOCC3)c2)c2ccc(Cl)cc2)c1 1875356667 PKSAVPVFOZBVIN-MHZLTWQESA-N 477.048 5.989 0 50 JKAA O=C(N[C@@H](CC(F)F)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861454 QEOGIWDFHWCHTE-VWLOTQADSA-N 483.522 5.668 0 50 JKAA COc1cc(-c2ccc(NC(=O)c3ccoc3C)c(OC)c2)ccc1NC(=O)c1ccoc1C 1116156 GJNYWUUUDBPQNF-UHFFFAOYSA-N 460.486 5.678 0 50 JKAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)S(C)(=O)=O)cc1 1149821 DAQCLZOYPCDICI-UHFFFAOYSA-N 462.493 5.232 0 50 JKAA C[C@@]12C(=O)N(c3ccccc3OC(=O)Cc3ccccc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1181170 MOFXEHWCMIAQMD-TUUAZRAISA-N 499.566 5.621 0 50 JKAA COc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)ccc1NC(=O)c1ccco1 1185262 RFUWKYRAWVDRRJ-UHFFFAOYSA-N 450.878 6.015 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(CSc3ccccc3)cc2)cc1 2857639 FYPICHRXFNDWJC-UHFFFAOYSA-N 454.617 5.262 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3n2)c1 2867760 AVMWZJFFWNRMEY-UHFFFAOYSA-N 471.538 5.790 0 50 JKAA O=C1[C@@H]([C@H](c2ccc(Cl)cc2)N2CCCC2)C(c2ccc(Cl)cc2)=NN1c1ccc(Cl)cc1 4011986 DLUDALOJILUERW-NOZRDPDXSA-N 498.841 6.851 0 50 JKAA O=C(c1nc(SCc2ccccc2)ncc1Cl)N1CCN(c2cccc(Cl)c2)CC1 8845970 JNNNXOOYABFLCC-UHFFFAOYSA-N 459.402 5.038 0 50 JKAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Cl)c3Cl)cc2Cl)CC1 9355118 KQNQEFMCZLOVKX-UHFFFAOYSA-N 454.785 5.348 0 50 JKAA C/C=C(\C)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2Cc1ccco1 14740577 ZLUMRIPXRIQRJR-HAVNEIBRSA-N 458.518 5.095 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)n1 18209976 VZZODCGNTWDMEL-RTWAWAEBSA-N 480.494 5.349 0 50 JKAA Cc1cccc2c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc(-c3ccccc3)nc12 20418346 NWWXVDRXKMVFEE-UHFFFAOYSA-N 497.642 6.758 0 50 JKAA COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1Br 55531375 FACGOCHXXFREFK-UHFFFAOYSA-N 480.406 5.032 0 50 JKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)Nc4ccc5ccccc5c4)cc3)nn2)c(C)c1C 72119229 QIKFAJRPEGVCJP-UHFFFAOYSA-N 463.545 6.128 0 50 JKAA COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@H](O)c1cccc2ccccc12 199394594 BDFILYYATTXFLA-SXOMAYOGSA-N 484.393 7.025 0 50 JKAA CC(=O)O[C@H]1C[C@@H]2[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@H]12 257355701 CCNIYQVWQJGGBH-JRTHYCOMSA-N 488.753 7.581 0 50 JKAA COc1ccc([C@@H]2[C@@H](c3nc(C4CCCC4)no3)CCC(=O)N2c2ccc(C)cc2)cc1OC 904356351 IOWVGXWYYXCQOC-SQJMNOBHSA-N 461.562 5.705 0 50 JKAA C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@H]2[C@@H]3CC=C4CCC[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 1857524836 YTKFJFURRMATBD-ZOTVSZPKSA-N 494.763 9.084 0 50 JKAA Nc1c(C(=O)N[C@@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)cnn1Cc1ccccc1 2325825435 PVIHUDCCMJUVFZ-DEOSSOPVSA-N 493.394 5.275 0 50 JKAA O=C1[C@@H](N[C@@H](c2cc(F)c(Br)cc2F)C2CC2)CCCN1c1ccc(F)cc1F 2325827701 NVHVZWBADNUEOF-AZUAARDMSA-N 471.292 5.242 0 50 JKAA CC[C@H](C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)O)c1cccc(C(F)(F)F)c1 2325876035 IYPYUMJSMCLRBX-GOTSBHOMSA-N 471.475 5.803 0 50 JKAA Cc1cc2nnc(S[C@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)n2c2ccccc12 632086 OXFIEKSQYUSMJS-FQEVSTJZSA-N 464.978 5.158 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(c1ccccc1)c1ccccc1 670905 WGZTWPGFHKLQJQ-UHFFFAOYSA-N 468.578 5.209 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3cccc4ccccc34)n2-c2ccccc2)cc1 689305 FPKUBMMEBCGDPH-UHFFFAOYSA-N 466.566 5.827 0 50 JKAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2)N1CCN(c2ccccc2)CC1 714946 UMJIBCXIZLUCAH-PZJWPPBQSA-N 489.929 5.159 0 50 JKAA COc1ccccc1CC(=O)Nc1ccc(-c2noc(COc3ccc(Cl)c(C)c3)n2)cc1 1114074 UDVWIICGTMGNFK-UHFFFAOYSA-N 463.921 5.467 0 50 JKAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1 1132742 OHHBJCCKECWUHZ-UHFFFAOYSA-N 498.808 5.317 0 50 JKAA aggregator Cn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1 1132946 ILIPRZBDKGLNBZ-UHFFFAOYSA-N 487.865 5.940 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 1146139 GDUMOQZVVLGSIR-UHFFFAOYSA-N 497.831 5.785 0 50 JKAA Cc1ccc(-c2nc3ccc(Br)cc3c(C(=O)OCC(=O)c3ccccc3)c2C)cc1 2079324 DFQIOEATZMHHCK-UHFFFAOYSA-N 474.354 6.321 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)sc2c1CCCC2 2092291 SCJOQLFWIKXBMQ-UHFFFAOYSA-N 465.600 5.765 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 2259602 MFPGICFZWYNRAQ-UHFFFAOYSA-N 470.381 5.732 0 50 JKAA O=C(COC(=O)c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12)c1ccc(Br)cc1 2308983 VEQAGBYSOCCGKB-UHFFFAOYSA-N 495.332 6.233 0 50 JKAA O=c1c2c3c(sc2nc(SCc2cccc4ccccc24)n1-c1ccccc1)CCCC3 2330774 XOFFKSSGJQPQOB-UHFFFAOYSA-N 454.620 6.772 0 50 JKAA Cc1nn(COC(=O)c2ccccc2Br)c(C)c1Sc1ccc(Br)cc1 2597214 JXBZQAQWEDEBLL-UHFFFAOYSA-N 496.224 5.991 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)sc(C(=O)Nc2ccccc2)c1C 2678488 NCSBNXBVEDFAHP-WMLDXEAASA-N 495.428 6.015 0 50 JKAA CC(C)OC(=O)c1ccc(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)cc2)cc1 2756356 PLEKWMRYMYZBPU-UHFFFAOYSA-N 461.411 5.640 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)c2cc(Br)ccc2OC(F)F)sc2c1CCCC2 2791710 XGOKFHLJMNOQAF-UHFFFAOYSA-N 488.350 5.808 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1c(Cl)cccc1Cl 2800733 YLAZRDXDUNOOGI-UHFFFAOYSA-N 460.342 5.075 0 50 JKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 2879583 FUVVLNXERFTNLC-UHFFFAOYSA-N 451.737 6.898 0 50 JKAA COc1ccc(C(=O)C[C@@H](C(C)C)[C@@H](C=C(C)C)C(=O)c2ccc(OC)c(OC)c2)cc1OC 2996299 CRGBHQZSOMLJOL-FCHUYYIVSA-N 468.590 6.031 0 50 JKAA Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2nc(C)cs2)cc1 3017251 YWVBBWRSQRTPPJ-UHFFFAOYSA-N 479.631 5.267 0 50 JKAA O=C1[C@@H](c2cn(Cc3ccccc3)c3ccccc23)CC(c2ccccc2)=NN1Cc1ccccc1 3877638 BMVWJQBRPAAEAM-MUUNZHRXSA-N 469.588 6.610 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 8438953 UKXGHNWBPSNSHT-IWIPYMOSSA-N 489.549 5.599 0 50 JKAA CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2 11786643 QMRMFFKGONDDSW-AREMUKBSSA-N 497.643 5.079 0 50 JKAA CN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 11790122 JTUQKWVESGCGOR-AREMUKBSSA-N 481.562 5.696 0 50 JKAA COc1cccc(C(=O)N(Cc2cccc(OCc3ccc(F)cc3)c2)C2CCCC2)c1OC 12037001 NKINXOPATLPJFC-UHFFFAOYSA-N 463.549 6.007 0 50 JKAA CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)c3ccccc3C(=O)N2c2ccccc2)cc1 12380001 RQMJSRSCCFSUNW-UHFFFAOYSA-N 477.516 5.490 0 50 JKAA Cc1ccsc1CN1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 14954446 WIDOBXWKEOWWHT-AREMUKBSSA-N 459.659 5.580 0 50 JKAA Cc1ccc(SCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 16310976 MQXDVWYFCUQZBX-UHFFFAOYSA-N 468.644 5.243 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(CCC1=C(C)CCCC1(C)C)CC2 19732595 KVLMXTDGOPNECH-HHHXNRCGSA-N 454.054 7.221 0 50 JKAA CCCCCOc1ccc(/C=c2/sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1OC 19913108 HNJSVQSHBUTOJV-HAVVHWLPSA-N 477.630 5.241 0 50 JKAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccccc5)ncnc4c23)CS1 20171057 DUQSHSNEKAJBRH-UHFFFAOYSA-N 477.659 5.256 0 50 JKAA Fc1cccc(-n2nc(-c3ccc(OC(F)F)cc3)c(Cl)c2-c2ccc(OC(F)F)cc2)c1 20617864 ZMBXBPQKYUTLJC-UHFFFAOYSA-N 480.820 7.202 0 50 JKAA Cc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25577032 LCDVGRZTSHBTNO-VPUSJEBWSA-N 469.382 7.153 0 50 JKAA CCOC(=O)CN1[C@@H](c2ccccc2OC)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 55196716 XFSYMAQVLGXGLN-DQEYMECFSA-N 481.390 5.537 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc(Cl)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1c(Cl)cccc1Cl 136629434 BPYRSUOIWUFAKD-QKNQBKEWSA-N 473.743 5.698 0 50 JKAA Cc1c(C)c2cc(Cl)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)cc2oc1=O 253394032 FOWKDSRPABLVDA-KESTWPANSA-N 497.975 5.701 0 50 JKAA COc1cc2c(c(OC)c1)C(=O)O[C@@H](C)CCC[C@H](NCCc1ccccc1)CCCC=C2 254737003 KMRHQMFLUGSDOX-XUZZJYLKSA-N 451.607 5.817 0 50 JKAA biogenic C[C@H](NC(=O)c1ccc(N2CCC(NC3CCN(Cc4ccccc4)CC3)CC2)cc1)c1ccccc1 299778915 SRBQWFMGZYJWBG-VWLOTQADSA-N 496.699 5.401 0 50 JKAA COc1ccc([C@@H]2[C@@H](c3nc(Cc4cccnc4)no3)CCC(=O)N2c2ccc(C)cc2)cc1 904678659 RMLLRFQWULAHPH-JYFHCDHNSA-N 454.530 5.024 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)Nc2ccc(NC(C)=O)cc2)cc1F 1775965320 VFEPDJGSZMZTHU-BJKOFHAPSA-N 498.558 5.778 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(-c3nnc(NC(=O)[C@H]4C[C@H]4c4cccs4)s3)o2)cc1 1857800954 UQLZCNHMZJNBQB-CVEARBPZSA-N 465.556 5.446 0 50 JKAA CCC[C@H](CC1CCCCC1)C(=O)N[C@@H]1CC[C@H]2CN(c3nccc(OCC)n3)CC[C@H]2C1 1875337618 BGVSKKKPYQISDB-UARRHKHWSA-N 456.675 5.373 0 50 JKAA CCCC(=O)N1CCC[C@H](c2nc(-c3ccc(OC)c(Cl)c3)nn2CCC(F)(F)F)C1 1875347799 SRYXMTHYJMOVLZ-HNNXBMFYSA-N 458.912 5.066 0 50 JKAA COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc3n2)c(OC)c1 657418 AEPNUFWNEGINHZ-UHFFFAOYSA-N 471.532 5.021 0 50 JKAA Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1I 675393 ASTPTPJHHHREPS-UHFFFAOYSA-N 456.283 5.104 0 50 JKAA COc1ccc(C(=O)[C@H](OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c2ccccc2)cc1 1120480 BFCVBMCJFCQTKU-HHHXNRCGSA-N 491.499 5.277 0 50 JKAA COc1ccc(N[C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)cc1 1170916 TXRVOYKVTNQEMX-DQEYMECFSA-N 464.974 5.688 0 50 JKAA COc1ccc(Cl)cc1N(CC(=O)Nc1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 1195026 FMZLTRLBMFNTOX-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA CCCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1770160 KCNITOXRSYINNR-KRWDZBQOSA-N 461.308 5.458 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccc(Br)cc2)sc2c1CC[C@@H](c1ccccc1)C2 2091207 XDMNLTYIUJXFFI-QGZVFWFLSA-N 484.415 5.751 0 50 JKAA Nn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc(Cl)c(Cl)c1 2184096 BKHCGMOVRMNRBD-UHFFFAOYSA-N 463.177 5.003 0 50 JKAA Cc1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c(C)c2-c2ccc(Cl)c(Cl)c2)cc1C 2733398 UKEWJZLYFIHXBO-UHFFFAOYSA-N 476.234 8.745 0 50 JKAA CCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CC)cc3)c(-c3ccccc3)c2)cc1 2923938 GKHIVMHBSTWNDS-UHFFFAOYSA-N 450.534 6.917 0 50 JKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc(I)ccc1Cl 2976959 DBFYRQBRJWZBAH-UHFFFAOYSA-N 490.753 6.474 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1ccc(F)cc1 2983506 AWYYOEJXYWYNKI-AWEZNQCLSA-N 489.614 5.545 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3)Nc1ccccc1 9019008 RGUNFMFJQOBTKJ-UHFFFAOYSA-N 475.639 5.310 0 50 JKAA COc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c(OC)c1 12055433 IXXUFAGNURAVTQ-JOCHJYFZSA-N 494.595 5.551 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2cccnc2)c2n1-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 12152830 UYOWDVOKBOMMCA-QHCPKHFHSA-N 494.041 5.575 0 50 JKAA C/C=C/c1ccc(OCCCCN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(OC)c1 12343372 GNDLEBVLTYWXBH-KGVSQERTSA-N 470.569 5.383 0 50 JKAA Cc1ccc2nc(-c3ccccc3C)c(CN(C[C@H]3CCCO3)C(=O)CCn3ccc(C)n3)cc2c1 15070594 XLJQAMFDNKZLIE-AREMUKBSSA-N 482.628 5.621 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H]1C[C@H]1c1ccc(C)cc1 20214611 RSWVVLRAKLJUNH-DLBZAZTESA-N 461.418 5.915 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(NC(C)=O)cc1)CC2 22023308 DCYHRNNHDQVJAQ-AREMUKBSSA-N 450.966 5.463 0 50 JKAA CC(C)[C@@H](C(=O)OCc1ccccc1)N1COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C1 36055685 CQJBFKCAQFURCT-MHZLTWQESA-N 469.537 5.380 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)cc2)cc1 101896156 FCVYCZZPFUBHJB-WGURPXDASA-N 468.553 5.965 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 116710782 NTSAEGNFPKKRLX-IBGZPJMESA-N 486.576 5.440 0 50 JKAA Cc1ccc2nc(CC[C@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)[nH]c2c1 118915775 PNDIQIYGAYXTNR-KVWNZSCHSA-N 462.722 7.460 0 50 JKAA CCCC[Sn](CCCC)(CCCC)C(OCOCCOC)=C(F)F 169822350 MBPNENOKZRGFAZ-UHFFFAOYSA-N 457.190 6.120 0 50 JKAA CCNS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2ccc3ccccc3n2)c2ccccc2)cc1 334163134 MGMZKEGZCUJBMS-XMMPIXPASA-N 477.611 5.005 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CCC2=C4CC(C)(C)CC[C@@]4(C)CC[C@@]23C)C1(C)C 1772820115 HPCVECTWKNBXCO-XYZNRQRTSA-N 468.766 8.884 0 50 JKAA O=C(Nc1csnc1-c1cccc(C(F)(F)F)c1)[C@@H]1CCOc2ccc(Br)cc21 2325842567 AVLHDIDNBFKWHZ-CQSZACIVSA-N 483.309 6.096 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(Cl)cc2)cc1 634653 WZBWRJMUQQUOHQ-UHFFFAOYSA-N 480.977 5.336 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2-c2ccncc2)cc1 648823 WMGQJQSRQUJPDL-UHFFFAOYSA-N 494.418 5.439 0 50 JKAA O=S(=O)(Cc1ccccc1)c1ccc(Oc2ccc(S(=O)(=O)Cc3ccccc3)cc2)cc1 787801 UCIRQRKOKNGQNS-UHFFFAOYSA-N 478.591 5.427 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c3ccccc3n2)o1 995655 RVDJOLZVXMKCLX-UHFFFAOYSA-N 490.382 6.942 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2cccs2)cc1 1058033 WIHUUUSZQFKCNK-UHFFFAOYSA-N 485.432 5.798 0 50 JKAA Cc1cccc(C(=O)Nc2ccc(NC(=O)c3cc(I)ccc3Cl)cc2)c1 1139862 MWCQVVGLDWMJCI-UHFFFAOYSA-N 490.728 5.758 0 50 JKAA CCc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1147205 XSPGXQZRCVOYBR-UHFFFAOYSA-N 476.520 5.410 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1 1172295 RCPCBJQXBYUKSN-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA CCOc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1Br 1185537 DTSQFWYZSGOASH-UHFFFAOYSA-N 451.324 5.142 0 50 JKAA Cc1nc2n(CCN3CCCCC3)c3ccccc3n2c1C(=O)c1ccc(Br)s1 1194205 DGWKBDIWCWSSCA-UHFFFAOYSA-N 471.424 5.138 0 50 JKAA Cc1cc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)c(Br)c2)cc(C)c1Cl 1206766 SPVDARUBHRUSBC-UHFFFAOYSA-N 487.781 5.989 0 50 JKAA COC(=O)c1ccc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1 1804758 WKUCWIRUACXDCR-UHFFFAOYSA-N 466.009 5.001 0 50 JKAA CCOC(=O)c1sc(NC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)OCC)c1C 1807231 IADFLVJUOQDJNX-UHFFFAOYSA-N 451.544 5.181 0 50 JKAA CC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)cc1 2108581 AIYVGVRYIKWBAM-UHFFFAOYSA-N 483.593 6.018 0 50 JKAA O=C(N[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2567691 AJMRBDCOLBEYRZ-QFIPXVFZSA-N 455.432 5.240 0 50 JKAA in-vitro Cc1ccc(-c2noc(CN(C(=O)CCCOc3ccc(Cl)cc3Cl)C(C)C)n2)cc1 2862632 AAIMYRFMXAWDCZ-UHFFFAOYSA-N 462.377 5.948 0 50 JKAA CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)c1ccc(OC)cc1 2880671 AMVFIZNJXVYIIZ-UHFFFAOYSA-N 480.417 5.600 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(Cl)cc2C)cc1 2979083 CBUWYYGRVZZLNA-UHFFFAOYSA-N 477.413 5.753 0 50 JKAA O=C(N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1ccc(F)cc1 2983505 AWYYOEJXYWYNKI-CQSZACIVSA-N 489.614 5.545 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc2c1CCCC2 8720921 MOPGPOBUGFBBFJ-UHFFFAOYSA-N 486.549 5.610 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1ccc3ncccc3c1)CC2 11912939 UUIUWLKBVZCAFW-SXOMAYOGSA-N 483.637 5.330 0 50 JKAA CC[C@](C)(Nc1ccccc1)c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 13218294 VDSFWQWQNAURBC-QMWXAGRJSA-N 458.437 7.018 0 50 JKAA CCOc1ccc(-c2cc(C(=O)Nc3sc(C)c(CC)c3C(N)=O)c3ccccc3n2)cc1 13952713 FMOYSAZDPLSOSF-UHFFFAOYSA-N 459.571 5.584 0 50 JKAA Cc1cc(Cl)ccc1-c1cccc([C@@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1 13974121 LMJHPADNCZPRCN-AECMNLRDSA-N 470.009 5.931 0 50 JKAA in-vitro Cc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)s1 14537430 IFFAONSYWYRKGX-UHFFFAOYSA-N 473.642 5.098 0 50 JKAA COc1ccc(CN(C(=O)Cn2nc(C)cc2C)C2CCCC2)cc1OCc1cccs1 14878950 FGCNBJGIAZXCLN-UHFFFAOYSA-N 453.608 5.120 0 50 JKAA COc1ccc(CCN/C=C2\C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)cc1OC 18190944 MMZDDUIOYDIGMU-SDXDJHTJSA-N 469.368 5.862 0 50 JKAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O 20168148 PJCJKCAHPFHKGV-MPIRFRCKSA-N 455.576 5.284 0 50 JKAA CCCN1CCC2(CC1)Oc1c(Cl)cc(Cl)cc1[C@H]1CC(c3ccc(Cl)cc3)=NN12 25578290 JXSZPRFMCVMKJY-OAQYLSRUSA-N 464.824 6.392 0 50 JKAA COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c(OC)c1OC 25783007 WQNVAAURHQRFKK-CJFMBICVSA-N 450.922 5.608 0 50 JKAA COc1ccc(N2C(=O)[C@@H]3[C@@H]4c5cc(C(C)(C)C)ccc5[C@H](c5cc(C(C)(C)C)ccc54)[C@H]3C2=O)cc1 100286863 BQXXFDYUKWXKBC-VJLHXPKFSA-N 493.647 6.687 0 50 JKAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100624627 LEECASCTIWGMMQ-AMIJONBRSA-N 475.504 5.059 0 50 JKAA Cc1oc2ccccc2c1-c1csc(=NS(=O)(=O)c2ccc(Cl)s2)n1-c1ccccc1 238900485 IUXAOGFBXZZESW-UHFFFAOYSA-N 487.027 6.265 0 50 JKAA CSc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1 254615588 QCSIKCTWVCXWFQ-JTSKRJEESA-N 494.609 6.037 0 50 JKAA biogenic COc1ccc([C@@H]2Cc3c(C(=O)O)c(=O)cc(C)n3-c3cc(C(F)(F)F)ccc3S2)cc1 299783533 ZEAPKPJIYHHEJT-FQEVSTJZSA-N 461.461 5.261 0 50 JKAA CCOC1=C[C@@H]2SC(NC(=O)[C@H](Sc3ccc4ccccc4n3)c3ccccc3)=N[C@@H]2C=C1 334160665 JOJBSPXKXQTYQX-AOHZBQACSA-N 473.623 5.515 0 50 JKAA CC[C@H](NC(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12)[C@H](O)c1ccc(C(F)(F)F)cc1 1875351581 BBHZVFSDLVJFMU-GBXCKJPGSA-N 467.491 6.487 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)cc1 646967 QSBKMZPDWLMHPH-PKOBYXMFSA-N 462.497 5.526 0 50 JKAA COc1ccc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCCC4)c(OC)c1 664045 RQKOABBNVVHXRU-UHFFFAOYSA-N 451.470 5.046 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 826533 DYKRZCDJPHQHCM-UHFFFAOYSA-N 481.261 5.983 0 50 JKAA CC(=O)n1cc([C@@H](SCc2ccccc2)[C@H](NO)C(=O)OCc2ccccc2)c2ccccc21 1082587 DNWGJDISEKOIDS-IZZNHLLZSA-N 474.582 5.367 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1Cl 1120077 RLJQEMWFNAPUJP-UHFFFAOYSA-N 468.384 5.517 0 50 JKAA C[C@@H](C(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C)N1C(=O)c2ccccc2C1=O 1206824 IVSKMRUBDCUAMB-SLQAJWMNSA-N 452.554 5.193 0 50 JKAA CCCC(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2I)cc1 1218908 SJAUFQKYPLKTMQ-UHFFFAOYSA-N 487.135 5.045 0 50 JKAA CCCCOc1ccccc1NC(=O)COc1ccc(-c2ccccc2)cc1Br 1777473 GHHAYHRRCPJLGJ-UHFFFAOYSA-N 454.364 6.313 0 50 JKAA COC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncnc2sc(C)c(C)c12 1802704 GAJYXXGUOCTYAB-UHFFFAOYSA-N 475.642 5.616 0 50 JKAA c1ccc(Oc2ccc(-c3nc4ccccc4nc3-c3ccc(Oc4ccccc4)cc3)cc2)cc1 2306741 XNKIECKEKBVCRI-UHFFFAOYSA-N 466.540 8.548 0 50 JKAA O=c1oc2ccc(Br)cc2cc1-c1nc(-c2ccc(-c3ccccc3)cc2)cs1 2371953 KXFHTZATHSXVKK-UHFFFAOYSA-N 460.352 7.013 0 50 JKAA CC(C)(SCc1ccccc1)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2517147 YVXKVWYRXVISMT-DEOSSOPVSA-N 461.583 5.690 0 50 JKAA in-vitro COC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)sc(C)c1C 2853582 CPRFDYRAHOWXBK-UHFFFAOYSA-N 497.473 6.129 0 50 JKAA C[C@@H](NC(=O)c1ccccc1NC(=O)CSCc1ccc(Br)cc1)c1ccccc1 2877779 FLNSQQPPIRFPJN-QGZVFWFLSA-N 483.431 5.812 0 50 JKAA CC(=O)Nc1nonc1N1C(=N)S/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)C1=O 8867275 QTTSUPZDQYMPNX-DUIHUKNUSA-N 497.842 5.016 0 50 JKAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCCC4)c3C)C2)cc(OC)c1OC 9559825 NVKTZAVWMRSXAG-KRWDZBQOSA-N 469.578 5.531 0 50 JKAA COc1cc(OC)cc(C(=O)N2CCC[C@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)c1 12184730 XHWCXOUQTDAYAQ-FQEVSTJZSA-N 498.558 5.382 0 50 JKAA COc1cccc(CNC2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)c1OC 15002334 MVDDLORMUAXFEO-UHFFFAOYSA-N 473.617 5.034 0 50 JKAA COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2cccc(C(F)(F)F)c2)cc1 19330103 NHYBZDUWKLCFSD-UHFFFAOYSA-N 470.535 6.129 0 50 JKAA Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](C)N2C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 20606158 WWIGFOIFFCLXRP-PXAZEXFGSA-N 474.512 5.053 0 50 JKAA CCOC(=O)c1ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)cc1OCC 22066288 FTCMVLQJMIXDSI-VWLOTQADSA-N 480.649 5.698 0 50 JKAA in-vitro C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 136728814 DFOFHELKYLKULT-VSVQZKOFSA-N 476.654 5.923 0 50 JKAA CCCCSC(SCCCC)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21 253369323 AYAUVKWJVZMGEG-ZFXZZAOISA-N 488.715 6.976 0 50 JKAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(SC)cc2)cc1OC 263586876 ZFLRHFSSLDIJRQ-QGZVFWFLSA-N 490.533 5.346 0 50 JKAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cccc(-c2cc3ccccc3oc2=O)c1 409414230 IUDVXYQJJQZBOH-AHKZPQOWSA-N 488.628 5.203 0 50 JKAA biogenic COc1cccc([C@@]2(C)CCN(C(=O)c3cc4c(C)nn(Cc5ccc(F)cc5)c4s3)C2)c1 1776003048 SHHHFNHDKNYCTB-SANMLTNESA-N 463.578 5.406 0 50 JKAA Cc1ccc2c(C)c(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)oc2c1 2050024856 DGKFUNPIFFWPJP-UHFFFAOYSA-N 455.945 6.486 0 50 JKAA Cc1cccc(C)c1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 636662 DTJAITBPJWGIKJ-UHFFFAOYSA-N 479.440 5.028 0 50 JKAA CN(Cc1ccccc1)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(C)Cc3ccccc3)cc2)cc1 640724 JOQYRFUBEFZXGC-UHFFFAOYSA-N 492.623 6.605 0 50 JKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1 672006 WOURDHMZGLSXBO-UHFFFAOYSA-N 473.356 5.645 0 50 JKAA CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 1049033 WSPJQDXLUZMQJZ-UHFFFAOYSA-N 474.417 5.716 0 50 JKAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCc1ccc(Cl)cc1 1142858 DUTWTKWQKFZLNL-UHFFFAOYSA-N 497.831 5.154 0 50 JKAA CCOc1cccc(C(=O)Nc2ccc(C(=O)Nc3cccc(-c4nc5ccccc5o4)c3)cc2)c1 1198765 IMESMWFLKIJGIW-UHFFFAOYSA-N 477.520 6.398 0 50 JKAA Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1 1583785 XYBSIYMGXVUVGY-UHFFFAOYSA-N 485.795 6.529 0 50 JKAA endogenous,in-man CCCCSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 2060623 TWKPHXFOURVWKU-HXUWFJFHSA-N 452.664 6.301 0 50 JKAA biogenic CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 2105373 KEXVSPPVNQAQQK-UHFFFAOYSA-N 488.005 6.440 0 50 JKAA CCSc1nnc2c(n1)O[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Nc1ccccc1-2 2187978 BVWZHMGPNVURJA-QFIPXVFZSA-N 464.635 6.454 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccccc1Cl 2215976 OAACBPWYURDEAH-UHFFFAOYSA-N 458.395 6.397 0 50 JKAA CC(=O)O[C@@H](C(=O)N1c2ccc(C)cc2-c2c(ssc2=S)C1(C)C)c1ccccc1 2274453 PNLGOYXAQMQIJW-LJQANCHMSA-N 455.626 6.401 0 50 JKAA O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 2461010 QJWNJQBXAYHSQB-UHFFFAOYSA-N 474.560 5.106 0 50 JKAA CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)/C(=C/c1ccccc1)c1ccccc1 2749536 XTSAFHIDJLTCTI-ARCUFYBBSA-N 481.617 7.256 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1 2979052 PZSFZGLMPXMBOL-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1Br 2981835 DFZFVHVPPKZGCG-UHFFFAOYSA-N 468.401 5.853 0 50 JKAA O=C(Nc1cccc(O)c1)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 4181740 LEVHATODXZNJLS-UHFFFAOYSA-N 450.779 5.166 0 50 JKAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 6296246 MXIRRVMQUREYBO-FQEVSTJZSA-N 493.629 5.193 0 50 JKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1cccc(Br)c1)O2 9171824 RRFGEYFUOGSDMF-AZGAKELHSA-N 489.800 7.498 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)Cc2ccccc2)nc1CNC(=O)c1c(F)ccc(F)c1F 12099505 RPJDJEKDAUXADM-UHFFFAOYSA-N 479.458 5.179 0 50 JKAA CN(CCc1ccccn1)[C@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 12217853 YGSVZGVSUFRXNY-FQEVSTJZSA-N 486.666 5.148 0 50 JKAA CC1CCN(c2ccc(NC(=O)c3ccccc3I)cc2Cl)CC1 14273680 QSNVXYITIWCBBS-UHFFFAOYSA-N 454.739 5.433 0 50 JKAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1CC(C)=C(C)C[C@@H]1C(=O)O 20568978 DVQJEXMXWGYFBN-MOPGFXCFSA-N 469.603 5.885 0 50 JKAA COc1cc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4F)c3n2)ccc1OC(F)F 20615611 BNENIKORZMRSCG-UHFFFAOYSA-N 467.369 6.164 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(OC)ccc2OC)cc1 25582207 HQRZAYHIFPLNHY-RCZVLFRGSA-N 450.922 5.608 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 139150635 WREFFVGYBCSQGV-LBTBCDHLSA-N 461.967 5.239 0 50 JKAA COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@@H](c2ccccc2F)C3)c1 139732190 KPJDVVCDVBFRMU-SANMLTNESA-N 468.576 5.493 0 50 JKAA Cc1ccc([C@H](NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)c2ccccc2)c(C)c1 205981195 SHMBIDOWYJZWLB-GDLZYMKVSA-N 454.570 5.936 0 50 JKAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(=O)c3cccs3)[C@@H]2C1=O 245310335 IFFGIPWNYOMBLL-WBADGQHESA-N 474.969 5.108 0 50 JKAA COc1cc(C2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)N2)c(OC)c2c1OCO2 252510379 ZIYRLDJXJKNYDX-UHFFFAOYSA-N 464.521 5.406 0 50 JKAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C[C@H](OC(=O)OCC(Cl)(Cl)Cl)CC[C@@]3(C)[C@@H]1CC2 257350598 YQFXSCDIUIHWDE-YLWQIKDNSA-N 451.862 7.311 0 50 JKAA COc1cccc(C2=NN(C(=O)c3ccco3)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 328596930 BOIOULBCQZZIMO-HXUWFJFHSA-N 461.905 5.490 0 50 JKAA C[C@@H]1CCc2cc(F)cc3c(O)c(Cc4c(O)c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(O)c1c23 390834971 YLGBEUPDIBQUFV-CHWSQXEVSA-N 477.507 5.697 0 50 JKAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCc3csc(C)n3)ccc2c1 1848442720 GYYYCGNDLHAMIQ-UHFFFAOYSA-N 474.538 5.147 0 50 JKAA COc1ccc(Oc2coc3c(ccc4oc(-c5ccc(OC)cc5)c(CC(=O)O)c43)c2=O)cc1 1848443388 NJVQAXDFYMGHHB-UHFFFAOYSA-N 472.449 5.643 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 2050025208 ZRNXCPVGTRKATB-UHFFFAOYSA-N 498.970 6.176 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2 656533 KDGBNBWUKSPARR-UHFFFAOYSA-N 464.374 5.638 0 50 JKAA CCOc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 658362 JTMUDNMFYVLPPG-UHFFFAOYSA-N 493.412 5.222 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(Cl)cc1Cl 738375 BBVJQLHJZZEYJH-UHFFFAOYSA-N 454.357 5.208 0 50 JKAA CCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2ccccc2C)c1C 861316 TVLWKXZIALXACK-UHFFFAOYSA-N 450.560 5.365 0 50 JKAA COc1ccc(C)cc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1 941393 RVHBWPWOWUHNAF-UHFFFAOYSA-N 458.436 5.292 0 50 JKAA COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccccc3n2)cc1 990949 YGIZCZMREPFOSO-UHFFFAOYSA-N 476.326 5.713 0 50 JKAA CSc1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 1135197 QUCIIKNXOWBXKB-UHFFFAOYSA-N 454.617 5.168 0 50 JKAA CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(C)ccc1OC 1142403 FOBITSOONWFMSH-UHFFFAOYSA-N 468.623 5.357 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)NCc2ccco2)C1 1174341 UJVSVLHXCHFBDV-OAHLLOKOSA-N 454.567 5.814 0 50 JKAA Cc1cccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 1178230 WWJPQIVPASKSAA-NRFANRHFSA-N 453.325 5.148 0 50 JKAA COc1ccccc1NC(=S)N[C@H](NC(=O)Cc1cccc2ccccc12)C(Cl)(Cl)Cl 1232974 IWZSLWSTHQQJDP-FQEVSTJZSA-N 496.847 5.190 0 50 JKAA COC(=O)c1c(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)sc(C)c1C 1801657 NRFAOJNJEARRKC-UHFFFAOYSA-N 469.613 5.554 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3)c1ccc(Cl)cc1 2351053 APJUXIJPPROKIY-UHFFFAOYSA-N 473.063 6.470 0 50 JKAA COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(COc4ccc(Cl)cc4)c3)n2)c1 2755178 XZOFVRUUDABHIX-UHFFFAOYSA-N 480.973 6.312 0 50 JKAA CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 2842310 BVYQKZKRHNIVFF-OAQYLSRUSA-N 475.570 5.697 0 50 JKAA O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 2880066 DNEWRHKWLNELLV-UHFFFAOYSA-N 465.578 5.662 0 50 JKAA C[C@H](C(=O)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)N(c1ccccc1)S(C)(=O)=O 2885356 NRQYPUKDIFWLEE-MWFWJRPISA-N 452.620 5.020 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Br)cc2)cc1 6924972 SRIFLGRMEAYLCI-JTHBVZDNSA-N 469.766 6.353 0 50 JKAA Cc1ccc([C@H](C)CCN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)o1 12333500 JUGAEDWXEVYXEA-LJQANCHMSA-N 482.646 5.000 0 50 JKAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cnn(-c3ccc(Cl)cc3)c2)CC1 12386130 HHRWRBLTGZUASY-UHFFFAOYSA-N 463.931 5.362 0 50 JKAA COc1cccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1OC 14986851 RNZFVXWKUQLOJM-AREMUKBSSA-N 494.607 5.340 0 50 JKAA Cc1c(C(=O)N[C@@H](C)c2nnc(SCCOc3ccc(F)cc3)n2C)[nH]c2ccc(Cl)cc12 15072518 DQJMOAOYNSYEGX-AWEZNQCLSA-N 487.988 5.059 0 50 JKAA Nc1c(S(=O)(=O)Cc2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 15659475 YBXFLRQRYNVKMM-UHFFFAOYSA-N 456.592 6.186 0 50 JKAA CSc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 16361529 FLPBFXQNBIWLET-HSZRJFAPSA-N 461.970 6.222 0 50 JKAA CC(C)c1cc(CN2CCN(Cc3cc(C(C)C)c(O)c(C(C)C)c3)CC2)cc(C(C)C)c1O 19857251 XDUJNSLYZHZSFO-UHFFFAOYSA-N 466.710 6.909 0 50 JKAA COc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC(C)C)cc1 19912601 YKSKJGKISMOBEC-FYJGNVAPSA-N 473.356 5.558 0 50 JKAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)O 20568984 DVQJEXMXWGYFBN-RBUKOAKNSA-N 469.603 5.885 0 50 JKAA CO[C@@H]1CC(C)(C)CC2=C3CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]21C 31500845 JAQZKPHHLRTVCY-ZHRKTGFNSA-N 472.754 6.910 0 50 JKAA in-vitro COc1cc(OC)c([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1OC 888090374 VJIBILTWLOWUOI-RUZDIDTESA-N 489.572 5.173 0 50 JKAA C[C@H](CCC(=O)Nc1ccccn1)[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 1857525545 GOJBEOINRRYZJJ-KEAWWOHKSA-N 468.682 5.427 0 50 JKAA O=C(N[C@@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 1857800320 WJAPJJGDBPPUTM-AWEZNQCLSA-N 457.966 5.608 0 50 JKAA Cc1nc2ccc3nc(NC(=O)N4Cc5cc(Br)ccc5C[C@@H]4C)sc3c2s1 1875328039 VUOOROALIVVGIM-JTQLQIEISA-N 473.421 5.956 0 50 JKAA CCc1ccc(-c2nc([C@@H]3CC(=O)N(C)[C@H]3c3ccc(F)cc3)n(-c3ccc(C)c(C)c3)n2)cc1 1875348274 LJVPJRKAPVHKKW-VPUSJEBWSA-N 468.576 5.940 0 50 JKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(C)cc2)cc1 634009 WFNXXZHOFNWERT-JWQCQUIFSA-N 456.933 5.461 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2ccc(C)cc2C)c1C 709961 IDXRGQYWFDMSAT-UHFFFAOYSA-N 480.586 5.428 0 50 JKAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1cccc(Cl)c1 1189339 XTNOOHUBTPBWFG-UHFFFAOYSA-N 482.911 5.577 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccc3n2)cc1OC 1217876 NEGOEPGDJUDHJC-UHFFFAOYSA-N 453.325 6.478 0 50 JKAA Cc1cccc(C)c1NC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1 1438916 MKUQCHSVLPLLCN-UHFFFAOYSA-N 478.021 5.880 0 50 JKAA O=S(=O)(Oc1ccc(Oc2ccc(OS(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1 1840300 MMVRGZWTUREFNT-UHFFFAOYSA-N 482.535 5.014 0 50 JKAA Cc1cccc2c(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc(-c3ccccc3)nc12 2079443 GLZDFKWDYSSUNP-UHFFFAOYSA-N 450.321 6.557 0 50 JKAA CCOc1ccc(CC(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccc(Cl)cc23)cc1OCC 2192549 XNUFXNBUPCFLCJ-UHFFFAOYSA-N 495.934 6.435 0 50 JKAA O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 2342385 IISYNMOBCHOAIV-UHFFFAOYSA-N 493.592 5.639 0 50 JKAA O=Cc1ccc(-c2ccc(C(=O)CCC(=O)c3ccc(-c4ccc(C=O)s4)s3)s2)s1 2519502 OIAHOBSJLBHOLP-UHFFFAOYSA-N 470.618 6.737 0 50 JKAA O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 2546735 IZBDYGQBDFNPPY-UHFFFAOYSA-N 488.922 6.337 0 50 JKAA COCCCn1c(S)nnc1-c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(C(C)C)cc1)N2 2791981 QXUFOGXSXDGUMD-SJLPKXTDSA-N 480.560 5.251 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 2814144 MIQOYRMZXFSBJM-UHFFFAOYSA-N 452.739 6.208 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)Nc1ccc(Br)cc1-2 2977362 LSEOFYKNGBCTDU-KRWDZBQOSA-N 463.426 6.066 0 50 JKAA CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2 3871497 ZAKOWWREFLAJOT-LWPQGVMLSA-N 472.754 9.060 0 50 JKAA endogenous,in-man O=C(c1ccc(N2CCC(N3CCCC[C@H]3c3ccccn3)CC2)cc1)N1CCc2ccccc2C1 14978625 IXTPOZCRTUUVRQ-PMERELPUSA-N 480.656 5.476 0 50 JKAA Cc1oc2cc(OC(=O)COc3ccc4c(C)cc(=O)oc4c3)ccc2c(=O)c1Oc1ccccc1 15636974 PPTAJMUWWRXREI-UHFFFAOYSA-N 484.460 5.293 0 50 JKAA CCOc1cc(CO)cc(I)c1OCc1ccc(Cl)cc1Cl 16246872 RIJXPCDBBITVCA-UHFFFAOYSA-N 453.103 5.068 0 50 JKAA Cc1ccc(-n2c(S[C@@H](C)C(=O)c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 19892224 WDWPLQJHKAPOPZ-KRWDZBQOSA-N 460.624 5.998 0 50 JKAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(N[C@@H](c3ccccn3)C(F)(F)F)CC2)c1 20119506 ABQIMZCPDGMQHU-MHZLTWQESA-N 496.577 5.905 0 50 JKAA Cc1cccc2sc(NC(=O)CCn3ccc(C(=O)Nc4nc5c(C)cccc5s4)n3)nc12 20617233 QBWRIQBZDKFOFZ-UHFFFAOYSA-N 476.587 5.000 0 50 JKAA CCc1ccc(C(/C(Br)=C(/Br)C(=O)O)c2ccc(CC)cc2)cc1 31430468 VJHYTULURZUAAF-HNENSFHCSA-N 452.186 6.029 0 50 JKAA Cc1ccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)c(Cl)c1 72115787 URRVTGGNUIJNHL-UHFFFAOYSA-N 461.957 5.937 0 50 JKAA Cc1cccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1C 239439318 ZTMDAOVPDGXQFZ-CULOHUGFSA-N 464.565 5.485 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(Br)c2)cc1 248261661 WUPTVYJAUFZUSN-DHLKQENFSA-N 479.374 6.099 0 50 JKAA CN1[C@@H]2c3ccccc3[C@@H]1[C@@H]1[C@@H]3O[C@H](c4cc5c(cc43)[C@@H]3O[C@@H]5[C@@H]4[C@@H]3[C@@H]3c5ccccc5[C@@H]4N3C)[C@@H]21 254443520 PYSUFBAWMWFLQU-HXOMGKMMSA-N 472.588 5.886 0 50 JKAA CCN(C(=O)C1CCOCC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(F)cc2F)CC1 299766301 NBDCGDWMJLGQTP-HHHXNRCGSA-N 470.604 5.063 0 50 JKAA CC(C)(C)[C@@H](NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1)c1nc(-c2ccccc2)no1 334162855 SLCMTWBHGVSFTL-QHCPKHFHSA-N 475.976 6.486 0 50 JKAA O=C(OCc1cccc2ccccc12)c1cc(Cl)ccc1OCc1cccc2ccccc12 675031249 ODGJAJSSWIVMIM-UHFFFAOYSA-N 452.937 7.582 0 50 JKAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NCCc2c[nH]c3ccc(OC)cc23)OCO4)cc1 1857526567 MGRPQXQTGRIYFW-UHFFFAOYSA-N 498.535 5.228 0 50 JKAA O=C(Nc1ccccc1)[C@H](c1ccccc1)N1CC[C@@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1 2325827222 ZNWIGIBYNPNGKW-SQJMNOBHSA-N 493.489 5.017 0 50 JKAA O=C(N[C@@H](c1ccc(F)cc1)C1CCC1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861667 WWHUZMNZPBHZJX-GDLZYMKVSA-N 491.570 5.952 0 50 JKAA O=S(=O)(c1ccc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)cc1)N1CCCC1 713798 NQSKGHWLWDPKTN-UHFFFAOYSA-N 454.404 5.645 0 50 JKAA CCOc1ccc([C@@H]2Oc3c(cc(Br)cc3OC)C=C2[N+](=O)[O-])cc1OCC 1070924 USKDQMRTJRQVKH-IBGZPJMESA-N 450.285 5.006 0 50 JKAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1 1117537 BSDMRXWFAKUFRX-UHFFFAOYSA-N 452.576 5.043 0 50 JKAA O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)N1Cc1ccco1 1189558 NMEQRCWIXCWWJH-HSZRJFAPSA-N 480.387 5.669 0 50 JKAA O=S(=O)(c1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1)N1CCOCC1 1194281 NVLVVFAPJGDSIE-UHFFFAOYSA-N 493.610 5.367 0 50 JKAA COC(=O)CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C(C)(C)C)C3 2183460 SPHXEIWWHKTIJY-OAHLLOKOSA-N 456.633 5.253 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2-c2ccccc2)c1 2584221 MRHISXHABGFNJJ-UHFFFAOYSA-N 457.603 5.535 0 50 JKAA O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2737291 TVHHPZCEQRXHLT-UHFFFAOYSA-N 476.190 7.445 0 50 JKAA Cc1cc(I)ccc1NC(=O)c1cccc(COCC(F)(F)C(F)F)c1 2768286 CIQYRLDSUJORQI-UHFFFAOYSA-N 481.227 5.269 0 50 JKAA Cc1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1NC(=O)c1ccccc1 2828252 ZMMSBACIIFDUHB-UHFFFAOYSA-N 479.605 5.892 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)sc(C)c1C 2846561 UFPUXQLJZPXFPC-UHFFFAOYSA-N 472.617 5.044 0 50 JKAA Cc1cc(C)cc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3Cl)n2C)c1 2853922 UPSNOHDJUAHGED-UHFFFAOYSA-N 481.474 5.903 0 50 JKAA CCN1C=CC(=C/C=C(/C=C\c2cc[n+](CC)c3ccccc23)c2cc[n+](CC)c3ccccc23)C=C1 4583904 HWFYYJBVRJSZRV-UHFFFAOYSA-N 485.675 6.994 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 6925014 ORILXMPDFZHSJR-FYYLOGMGSA-N 469.766 6.353 0 50 JKAA Cc1ccc(-c2csc(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C(C)C)cc3)n2)cc1C 8443302 NXJYZCDPQYXXQO-NDEPHWFRSA-N 469.629 8.045 0 50 JKAA O=C(Nc1nnc(C(c2ccccc2)c2ccccc2)s1)c1cncc(Br)c1 16475003 QHKHVRMRLSJBMZ-UHFFFAOYSA-N 451.349 5.128 0 50 JKAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(NCc3nc4ccccc4s3)CC2)cc1 20149327 RXASRZUAUJFULU-UHFFFAOYSA-N 470.642 5.626 0 50 JKAA Cc1sc2nc(SCc3ccccc3C(F)(F)F)n(CCCN3CCOCC3)c(=O)c2c1C 20343395 ZRUKMVUZZFFPKV-UHFFFAOYSA-N 497.608 5.108 0 50 JKAA O=c1/c(=C/c2cn(CCCOc3ccc(Cl)cc3)c3ccccc23)sc2nc3ccccc3n12 22241990 WRWFHJPZKGGDOP-XYGWBWBKSA-N 485.996 5.534 0 50 JKAA Fc1cccc(Cl)c1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN12 25782856 JLCZBAKAFNOVRG-KNQAVFIVSA-N 457.730 6.484 0 50 JKAA CC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc(Cl)c1 32581035 UMBUYPGYFZHYJM-SXOMAYOGSA-N 462.037 5.264 0 50 JKAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCCC[C@H]1c1nc2cc(F)ccc2[nH]1 52509553 ACQBQMCFXOWWJF-UKILVPOCSA-N 490.604 5.453 0 50 JKAA Clc1ccc(Oc2ccccc2)c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1 169817281 CAIKOJAPJLYZET-UHFFFAOYSA-N 463.052 5.510 0 50 JKAA CSc1ccc(C[C@]2(CCC(=O)N[C@H]3CCCC[C@@H]3c3ccccc3)CCC(=O)N2)cc1 209142173 QTRDCABRVFGVIW-DXBVXKBHSA-N 450.648 5.223 0 50 JKAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@]3(c3ccccc3)C2=O)c1 239412344 SOTFIHHJHUBBKJ-WWDWLDGVSA-N 476.532 5.068 0 50 JKAA C[C@H](CCC(=O)Nc1cccnc1)[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 253535865 MSLLTPAWMJEVBY-QQMJFINDSA-N 468.682 5.427 0 50 JKAA COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6)coc5c43)c(O)nc2c1 253623723 IWFOVOLOCWBZRK-IBGZPJMESA-N 465.461 5.163 0 50 JKAA biogenic CCc1ccc(CN(C(=O)c2cc(-c3ccc(Br)cc3)on2)c2ccccn2)cc1 1775976481 NFPWAYZHLUAODO-UHFFFAOYSA-N 462.347 5.909 0 50 JKAA O=C(NCc1ccc2c[nH]nc2c1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302389 NYVXQMYQCVLDQH-DEOSSOPVSA-N 472.420 5.067 0 50 JKAA CC1CC(C(=O)N(CCc2ccc(Cl)cc2)C[C@@H](O)C(F)(F)F)(c2cccc(Cl)c2)C1 1875343202 FUGDWYNBDDOQJH-YOMPXFNTSA-N 474.350 5.656 0 50 JKAA O=C(CCCNC(=O)[C@@H]1CC=CCC1)N[C@H](Cc1ccccc1)c1cc(Cl)cc(Cl)c1 1875347509 WKHKACIEDOREHK-AUSIDOKSSA-N 459.417 5.646 0 50 JKAA Cc1cc2occ(CC(=O)N3CCCCN[C@H](c4ccccc4)CC(=O)NCCC3)c2c(C)c1Cl 2356161035 CUUAWAJIYRHABS-QHCPKHFHSA-N 496.051 5.095 0 50 JKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 724990 FRAGHVTZKSVRHQ-UHFFFAOYSA-N 472.035 5.095 0 50 JKAA COc1ccccc1NC(=O)c1ccccc1Oc1ccccc1C(=O)Nc1ccccc1OC 832881 NKTARAPKROSHGS-UHFFFAOYSA-N 468.509 6.001 0 50 JKAA COc1ccc(CN(CC[C@@H](c2ccc(OC)cc2)[C@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 892457 QDOVINBWSFFKBB-IGKIAQTJSA-N 491.628 6.318 0 50 JKAA CCOC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)O 1009227 HBRNVJPGPIDHOC-NZSAHSFTSA-N 455.576 5.462 0 50 JKAA C[C@H]1C[C@@H](N(C(=O)Nc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)Nc1ccccc1 1101578 OBRZFAYICWFDHA-RBISFHTESA-N 476.580 7.297 0 50 JKAA O=C(Oc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1)c1cccs1 1770090 YRIDCICJKGCXLC-UHFFFAOYSA-N 466.436 6.913 0 50 JKAA Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Br)ccc3o2)c1 2054053 MCGLYEOKVDUKDG-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA O=C(O)C[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 2575634 UAGBOWBNDBDJMF-KRWDZBQOSA-N 470.352 5.918 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)sc2cc(C(C)(C)C)ccc12 2735523 YMZQNFVNKSOHDW-OALUTQOASA-N 456.007 6.771 0 50 JKAA Cc1sc2nc(C)n(NC(=O)c3ccc(COc4ccc(C(C)(C)C)cc4)cc3)c(=O)c2c1C 2739411 AZRXJPRUKKGPJE-UHFFFAOYSA-N 475.614 5.644 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(Cc4ccccc4)c4ccccc4)c3n2)cc1 2770482 RLDUYNOOTCRDQF-UHFFFAOYSA-N 484.506 6.190 0 50 JKAA COc1ccccc1OCc1ccc(C(=O)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)o1 2796282 JQOHIZFBWACMJA-UHFFFAOYSA-N 473.316 5.066 0 50 JKAA COC(=O)c1sc2ncn3nc(-c4cccc(COc5ccccc5Cl)c4)nc3c2c1C 2799604 OVKKYRKBNNTTOJ-UHFFFAOYSA-N 464.934 5.333 0 50 JKAA Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1 2871519 FJUHKBCTXYHYND-UHFFFAOYSA-N 490.243 5.694 0 50 JKAA O=C(COc1ccc(I)cc1)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 2881000 CFRSRGYXVGRRGW-UHFFFAOYSA-N 497.292 5.026 0 50 JKAA O=C(c1ccc(Sc2ccc(Cl)cc2)cc1)c1ccc(Sc2ccc(Cl)cc2)cc1 2905296 RFXXKAPOTCMHJC-UHFFFAOYSA-N 467.442 8.527 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(Br)o1)Nc1ccccc1-2 2912144 LWRHCXDOFTZKPG-HNNXBMFYSA-N 498.200 5.662 0 50 JKAA Cn1c(COc2ccc(C3CCCCC3)cc2)nnc1SCc1cccc(Br)c1 3003315 ISMVIYHWMURVFG-UHFFFAOYSA-N 472.452 6.497 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@@H](c3ccc(OC)cc3)C2)cc1 3997542 YXVBOGLUQYWVNZ-RUZDIDTESA-N 476.001 6.836 0 50 JKAA COCCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(OC)c1)C(=O)c1cncs1 12190376 WBUNLWBQNGMTKL-UHFFFAOYSA-N 482.005 5.699 0 50 JKAA CCc1cc(-c2nnc(SCc3csc(-c4ccc5c(c4)OCO5)n3)n2C(C)C)cs1 14002342 YQCQEAXHEKFHBW-UHFFFAOYSA-N 470.645 6.294 0 50 JKAA O=C(c1cnc2ccccn2c1=O)N(Cc1ccc(OCCc2ccccc2F)cc1)C1CCCC1 14885386 FTHJDYCCVOSAPR-UHFFFAOYSA-N 485.559 5.040 0 50 JKAA COc1ccc(-c2[nH]c(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2-c2ccc(OC)cc2)cc1 16217353 XDKIAFOYKCFLMZ-UHFFFAOYSA-N 491.587 7.717 0 50 JKAA CCOC(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)n2ccc(Cc3ccccc3)cc12 19912563 FDUWBZUJGJNUPA-UHFFFAOYSA-N 466.459 5.978 0 50 JKAA CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1csc2c1CCCC2 20214843 IDFHKDCCVMPZIW-UHFFFAOYSA-N 452.674 6.630 0 50 JKAA CCCN1CCC2(CC1)Oc1c(Cl)cc(Cl)cc1[C@@H]1CC(c3ccc(Cl)cc3)=NN12 25578284 JXSZPRFMCVMKJY-NRFANRHFSA-N 464.824 6.392 0 50 JKAA COc1ccccc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 25901708 DWNYLNRCDCTOCN-SQHAQQRYSA-N 475.375 7.398 0 50 JKAA Cc1cc(C)c(N2C(=O)[C@H]3[C@@H](c4cccc(Br)c4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 230003177 JFEJDPZSSDQMOB-QPTUXGOLSA-N 491.385 5.425 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccccc1F 238850467 BTMZUQIPLOYBMO-MROYXJBFSA-N 482.617 7.965 0 50 JKAA CCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253609834 RWTQCZGAMKTBRV-XAXLCOJFSA-N 470.782 9.130 0 50 JKAA Cc1cccc(-c2nc(CC(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)cs2)c1 1775972071 UMXXKNWPXOPCAJ-XMMPIXPASA-N 481.621 5.217 0 50 JKAA COc1ccc(-c2cc(C(=O)N(Cc3ccc(F)cc3Cl)c3ccccn3)no2)cc1OC 1775978012 ZHHZIJPJBCUBJZ-UHFFFAOYSA-N 467.884 5.393 0 50 JKAA CC(=O)Nc1cnc(C)c(C(=O)N[C@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)c1 2325825330 MVFAPSMCHAHIPE-HSZRJFAPSA-N 470.356 5.110 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3cc(C)ccc3n2)cc1 655390 GXUMLGJRGFCRNV-UHFFFAOYSA-N 451.570 5.571 0 50 JKAA CCOc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4ccc(OC)cc4)sc3n2)cc1 702563 UGNXCKQZKVRIQG-UHFFFAOYSA-N 487.503 6.224 0 50 JKAA O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1 720634 PCWPTNSCIGIIJW-UHFFFAOYSA-N 454.330 5.143 0 50 JKAA CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4ccc(C)cc4)c23)CO1 1068203 IJNBXVPTEMHMNT-JOCHJYFZSA-N 459.662 5.694 0 50 JKAA CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)s1 1068391 IONPGAVCPKMXMA-UHFFFAOYSA-N 496.386 5.722 0 50 JKAA CN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 1117360 PKVZLAFFEDKVRO-UHFFFAOYSA-N 492.622 5.004 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(C)c(C)c2)cc1 1137910 APODBTQPKRSEPK-UHFFFAOYSA-N 460.958 5.238 0 50 JKAA Cc1ccc(O)c(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cc(C)ccc4O)cc3)cc2)c1 1207921 YUNJVNIMTRIQMB-UHFFFAOYSA-N 468.509 6.012 0 50 JKAA Cc1c(OCC(=O)Nc2c(C(C)C)cccc2C(C)C)ccc2c(-c3ccccc3)cc(=O)oc12 1910642 RJDFDBQSBIAYFW-UHFFFAOYSA-N 469.581 7.033 0 50 JKAA CC(=O)Nc1cccc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1 2049936 JZGCLTOZKJWMPL-UHFFFAOYSA-N 479.588 6.034 0 50 JKAA biogenic O=C(Nc1cccc(Br)c1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2082049 BNCOTKKIZXGKQG-UHFFFAOYSA-N 482.175 6.679 0 50 JKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nc2ccccc2o1 2092458 LAWLSDOSACMJCJ-UHFFFAOYSA-N 486.665 6.730 0 50 JKAA CCC(=O)Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CCCCC1 2280885 KOPJGLYSAIUKMS-UHFFFAOYSA-N 462.575 5.271 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3ccc(F)cc3)n2)sc2c1CC[C@H](C)C2 2791699 FBSYLYUVXWWOHU-AWEZNQCLSA-N 485.606 5.377 0 50 JKAA CSc1ccccc1NC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 2849586 VJXAXGGYCFLNDZ-UHFFFAOYSA-N 493.025 5.339 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)c(Cl)c1 2880906 LOCIMJLJDLXNPQ-UHFFFAOYSA-N 451.935 5.597 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 2980161 MKWKIPQJZYNVFY-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)COc4ccc(Br)cc4)ccc3o2)cc1Cl 2982150 FWHDXQUALCRPIW-UHFFFAOYSA-N 487.737 5.937 0 50 JKAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12 2985986 HYWVZVPHFQEBFR-ZQFKLAOWSA-N 481.901 6.320 0 50 JKAA CC(C)(C)OC(=O)N1CCC(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC1 4284079 JVDSTYGNXVJVKL-DEOSSOPVSA-N 494.588 5.016 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)/C(=C/c1cccnc1)NC(=O)c1cccc(Br)c1 8387636 YHYBWTHSDHCVQW-GRSHGNNSSA-N 490.279 5.273 0 50 JKAA O=C1Nc2ccc(Br)cc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccccc1Cl 8721016 JTLXDYPKXCVLFI-VBKFSLOCSA-N 478.733 5.294 0 50 JKAA Cc1cc(CNC(=O)COc2ccc(-c3csc4ccccc34)cc2CN2CCCC2)on1 12279222 XMUCIWYSYRITFM-UHFFFAOYSA-N 461.587 5.156 0 50 JKAA COc1ccc(NC(=O)C2(c3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)CCCC2)cc1 13939830 RUTZKEHJAJAORW-UHFFFAOYSA-N 462.977 5.980 0 50 JKAA C[C@H](CNC(=O)C(c1ccccc1)c1ccccc1)Oc1cccc(CN(C)Cc2cscn2)c1 14882246 MYFYMGYDTRHSTK-JOCHJYFZSA-N 485.653 5.491 0 50 JKAA CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@@](C)(CNC(=O)C(c3ccccc3)c3ccccc3)[C@H]1CC2 14944172 GKJUQYVEHIVDGA-RDKKHIPBSA-N 479.708 7.769 0 50 JKAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(C)s3)c(N3CCCC3)nc2c1 14996279 HFQLKRYUAKOJHG-JOCHJYFZSA-N 465.619 5.035 0 50 JKAA C[C@]1(c2ccncc2)Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 19913000 DZKBQHXPOBVWSY-AZGAKELHSA-N 470.370 6.414 0 50 JKAA CC(C)n1c(SCc2csc(-c3ccccc3)n2)nnc1-c1csc2c1CCCC2 20550496 PWFPLPZNXAEHBI-UHFFFAOYSA-N 452.674 6.882 0 50 JKAA COc1cccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)c1 20603818 WQAFSXTTYFXQOE-UHFFFAOYSA-N 459.449 5.146 0 50 JKAA COc1cccc([C@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)Nc2cccc(C(F)(F)F)c2)c1 20606183 LLTNKOUZEUQGPL-VWLOTQADSA-N 495.501 6.384 0 50 JKAA Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1 22229381 UFQLEWBFIJSXPX-UHFFFAOYSA-N 480.952 5.502 0 50 JKAA CC12C(=O)C([C@H](c3ccccc3)N[C@@H]1c1ccccc1)[C@H](c1ccccc1)N[C@@H]2c1ccccc1 96182616 CRZYYNZUSNTEQP-HIHFKTQKSA-N 458.605 6.350 0 50 JKAA CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1 118859686 RYPCQAUMALTJSF-CBAAQYGVSA-N 479.602 5.171 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(Cl)cc1 139150494 WREFFVGYBCSQGV-DFEHZGFQSA-N 461.967 5.239 0 50 JKAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)C(c4ccccc4)c4ccccc4)c3)C(=O)[C@H]21 245310731 KFIDCYBRMCFOOS-NGXZDTIWSA-N 451.522 5.126 0 50 JKAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3cc4cc(Br)ccc4[nH]3)nc2-c2ccccc2)o1 1776111443 XQHGILKBCUIOCI-UHFFFAOYSA-N 462.303 5.622 0 50 JKAA COc1ccc(NC(=O)CC[C@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)cc1 1857525648 SLDMGRWQYJUQTC-CVFRBPOXSA-N 497.720 6.041 0 50 JKAA CN(C)Cc1ccc(-c2nc([C@@H](Cc3cccnc3)C3CCCC3)n([C@H]3CCCSC3)n2)cc1 1875348643 XOFGWPVIFSATII-UIOOFZCWSA-N 475.706 5.986 0 50 JKAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1 2325841717 DTVMFGPUEAQNLL-UHFFFAOYSA-N 489.222 5.668 0 50 JKAA O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(-n2cccc2)c(Cl)c1 901851 FEZTUAIZHDTSQV-UHFFFAOYSA-N 478.883 5.930 0 50 JKAA COc1cc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c(OC)cc1Cl 944904 YKGDMWIKZPTYRJ-UHFFFAOYSA-N 456.764 5.435 0 50 JKAA O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1 996179 QEQRJTQPYJOCSG-UHFFFAOYSA-N 451.954 5.718 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc([C@H](C)CC)cc3)nnc2-c2cccnc2)cc1 1049843 YFUZVXWYBKWBTO-LJQANCHMSA-N 487.629 5.972 0 50 JKAA O=C(C/N=c1\sc2ccccc2n1C(=O)c1ccc(OC(F)F)cc1)c1ccc(Cl)cc1 2598005 VEPSXKHCZWKANY-VYIQYICTSA-N 472.900 5.430 0 50 JKAA CCc1c(C)sc(NC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)c1C(N)=O 2769270 OKTBSWATOZVFBW-UHFFFAOYSA-N 463.990 6.147 0 50 JKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2861913 OQTQCHVHHZVBML-UHFFFAOYSA-N 474.541 6.989 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2ccccc2)c(C)c1 2982699 QDLHGTUTLRZCIG-UHFFFAOYSA-N 487.419 5.208 0 50 JKAA O=C(c1ccc(-c2ccccc2F)cc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccc2)CC1 11787261 OKHSQIFASKCEIK-MHZLTWQESA-N 497.614 5.084 0 50 JKAA CCOc1cccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2cccs2)[C@@H]3OC)c1 11788869 WZOPVSVUPOJPGE-IZLXSDGUSA-N 490.669 5.109 0 50 JKAA Cc1cc(=O)c(C(=O)NCCCc2ccncc2)c2n1-c1ccccc1S[C@H](c1ccsc1)C2 12121570 NJIOUVPKHWFPND-VWLOTQADSA-N 487.650 5.355 0 50 JKAA Cn1cc(CN2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)c(-c2ccccc2)n1 12387356 LOEJNIFRBVRBHY-UHFFFAOYSA-N 451.014 5.049 0 50 JKAA COCc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)o1 12456323 WCHSWUOIQFQNSX-UHFFFAOYSA-N 474.532 5.424 0 50 JKAA O=C(C1CCCCC1)N1CCC[C@@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 14997058 SEZDYVPJCDCTBK-RUZDIDTESA-N 493.667 5.346 0 50 JKAA CC[C@@](C)(Nc1ccc(Cl)cc1)c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 15636782 DMKVGIFQSVEVNZ-VZBKFLJPSA-N 492.882 7.671 0 50 JKAA CSc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 16448679 CGTMQRIYKKHUFD-UHFFFAOYSA-N 461.008 5.204 0 50 JKAA OC(COc1ccc(OCc2ccccc2)cc1)COc1ccc(OCc2ccccc2)cc1 33647346 QXLKKWVBOUWVOV-UHFFFAOYSA-N 456.538 5.663 0 50 JKAA CCOc1ccccc1OCCNC1=Nc2ccc(Cl)cc2[C@@H](c2ccccc2)SC1 96027521 VOJIQAARAAGPAA-RUZDIDTESA-N 453.007 6.274 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 100702515 PISIQPVCUCUMJY-GMAHTHKFSA-N 453.767 6.653 0 50 JKAA CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 253532696 YFNPVWRSYRXVRN-NZFCJIPRSA-N 485.709 5.303 0 50 JKAA ClC1=CC2[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C1[C@H]1C3c4ccccc4C(c4ccccc43)[C@@H]21 254566295 KAXAVPHOMPMETI-HBCJKBGHSA-N 495.065 8.416 0 50 JKAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc3ncccc3c2)cc1OC 263585540 JVTQXRAZPBJQKO-GOSISDBHSA-N 495.487 5.172 0 50 JKAA biogenic CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(-c3ccc(C)o3)cc2)CC1 299764554 AQHSJJLLTGIJTJ-AREMUKBSSA-N 494.582 5.865 0 50 JKAA COc1ccc(C[C@@H]2CCN2C(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)cc1 1776002892 KZKZXBVAHUOQAT-IBGZPJMESA-N 451.979 5.515 0 50 JKAA CC[C@H](/C=C/[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@]12C)C(C)C 1848443614 IZEUIYYDWBKERE-ZEANEWQJSA-N 454.739 8.372 0 50 JKAA Cc1ccccc1[C@@H](C)c1nc(-c2ccc(N3CCCC3)cn2)nn1[C@H](C)COc1ccccc1 1875348191 IVLIOMCPKHWGLV-DHIUTWEWSA-N 467.617 6.041 0 50 JKAA C[C@H](c1ccccc1)n1nc(Cc2ccccc2F)nc1-c1cnc2c(c1)c(C(F)(F)F)nn2C 1875348867 FMLIWRBFOXHKQA-OAHLLOKOSA-N 480.469 5.585 0 50 JKAA O=c1c2cc(Oc3ccccc3)ccc2nc(O)n1Cc1cccc(Cn2cnc3ccccc32)c1 2325853493 QZBNXWRHDGGCEH-UHFFFAOYSA-N 474.520 5.341 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)cc1OC 633986 SUOQFINJDJGPRF-DQEYMECFSA-N 472.932 5.161 0 50 JKAA CCCC(=O)Oc1c(Cl)cc(N(C(=O)CCC)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 822135 AKRBCSZBMPWFOC-UHFFFAOYSA-N 492.808 5.874 0 50 JKAA Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1 836709 NVIRWPNQLIXGEW-HNNXBMFYSA-N 451.206 5.061 0 50 JKAA COc1cc(Br)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c(Br)c1 853334 XVOOCQSWCCRVDY-UHFFFAOYSA-N 495.200 5.438 0 50 JKAA in-vitro COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(F)ccc3C)n2)cc1OC 919932 DKRKGDWBRBFDSK-UHFFFAOYSA-N 481.471 5.358 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCCC2 995236 ITJXTGWMNBZVDW-UHFFFAOYSA-N 450.347 5.248 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2cc(Cl)ccc2C)cc1 1172397 GOMMAWBGMIGEIJ-UHFFFAOYSA-N 477.413 5.753 0 50 JKAA O=C(Oc1cc(-c2ccc(Cl)cc2)c2oc(=O)sc2c1)c1ccc(Br)cc1 1816386 MILCYXDIVJOBKD-UHFFFAOYSA-N 461.720 6.157 0 50 JKAA Cc1ccc(NNC(=O)C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(Br)c1 1921409 AOLHFMXUEUBAJC-UHFFFAOYSA-N 480.189 5.444 0 50 JKAA COC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C)c1-c1ccc(C)cc1C 2089966 AYAKSIYXBINJNP-UHFFFAOYSA-N 460.555 6.343 0 50 JKAA CCn1cc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OC)CCCCCCCCCC3)cn1 2108447 LTHXEVXVMXFZED-UHFFFAOYSA-N 476.668 5.097 0 50 JKAA C[C@H](CNC(=O)C(c1ccccc1)c1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1 2132651 DPMQXUHCMGDSMR-HSZRJFAPSA-N 462.593 5.272 0 50 JKAA CC(C)(C)c1ccc(C(=O)N[C@@H](Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 2678300 JFBHJQFVQAEIKG-QGZVFWFLSA-N 478.645 6.285 0 50 JKAA Cc1ccc(OCCSc2ccccc2-c2nnc(NC(=O)Nc3ccccc3F)s2)cc1 2824352 AOIHLKIPQDEIQC-UHFFFAOYSA-N 480.590 6.468 0 50 JKAA CCCOc1ccccc1[C@@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1 2882488 PAHBSEYTSMFLHG-GOSISDBHSA-N 459.369 5.315 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 2884249 XZMSOZWOPICDOS-UHFFFAOYSA-N 470.566 5.182 0 50 JKAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)Nc1ccc(Cl)c(Cl)c1 2908131 DNCILUNLHYNDMC-UHFFFAOYSA-N 495.384 6.560 0 50 JKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 2979450 RPLVMWYDJUOQIG-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccco2)[C@H]3c2ccc(OCC)cc2)cc1 8431592 IBGQBBPKTOLODP-XQKAGYMWSA-N 470.569 6.514 0 50 JKAA Cc1ccccc1OC[C@@H]1CCCN(C(=O)CC[C@@]2(Cc3cccc4ccccc34)CCC(=O)N2)C1 12164301 BNEPVIAQBWCKIV-WBBHLRKXSA-N 484.640 5.437 0 50 JKAA CN(Cc1cc2ccccc2s1)C(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12279033 TVLPIUGQVSNHIJ-UHFFFAOYSA-N 477.630 5.076 0 50 JKAA CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1CCC12CC3CC(CC(C3)C1)C2 12410991 XYRUHLMJHPPAHX-UHFFFAOYSA-N 479.690 6.410 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1 13468328 CAUFRMPZPMZEQG-NRFANRHFSA-N 494.875 5.798 0 50 JKAA O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1 13960943 XNKKYDJXDYJYHC-UHFFFAOYSA-N 494.929 6.682 0 50 JKAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1ccc2ccccc2n1 14993608 DNJHIRIQYGEVOH-MHZLTWQESA-N 499.636 5.229 0 50 JKAA O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)N1CCC(c2ccncc2)CC1 14995245 KCVZRFLOFRBJRF-UHFFFAOYSA-N 490.611 5.110 0 50 JKAA Nc1c(C(=O)N2CCCCCC2)sc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c12 16393687 QUUDXNLWQUQRCR-UHFFFAOYSA-N 453.917 6.234 0 50 JKAA Cc1ccc2c(c1)N(C(=O)CN1C(=O)[C@H]3CCCC[C@H]3C1=O)C(C)(C)c1ssc(=S)c1-2 18143868 ATJBOEALDCIZSB-OKILXGFUSA-N 472.657 5.271 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccccc2Cl)cc1 25578377 ABRBIDKYZXPUQW-JTHBVZDNSA-N 459.760 6.898 0 50 JKAA Cc1cc(C(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(C)n1C[C@H]1CCCO1 239309027 HDQDXZPHPWINIF-OSDHMMTFSA-N 492.454 5.134 0 50 JKAA COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)cc1 239310124 IEEDKELFULDVCX-AUCHPWHBSA-N 459.567 5.833 0 50 JKAA COC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)OC)[C@H]1C3=C(C)[C@@H](c4ccccc4)[C@@H](c4ccccc4)C(C)=C3[C@@H]21 248343187 ZWUYJPKIGUDCJA-FFINWTTFSA-N 480.604 5.841 0 50 JKAA C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 253589780 MUCRYNWJQNHDJH-UQOSCUGGSA-N 454.695 7.298 0 50 JKAA endogenous,in-man CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)CC[C@H](C)C(C)C)C3=CC[C@@]2(OC(C)=O)C1 257349578 PAORNBYCIRYOGU-GMFGUIOZSA-N 498.748 7.811 0 50 JKAA CC(C)Cn1ccc2c(OCC(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)cccc21 1775942482 ROTXUIWTVBANSK-VWLOTQADSA-N 495.623 5.232 0 50 JKAA Cc1nc2cc(C(=O)Nc3cccc(CNC(=O)Nc4ccccc4Cl)c3)cnc2s1 1875352042 REXVYKWTWIUHFR-UHFFFAOYSA-N 451.939 5.227 0 50 JKAA CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 537928 RDOIQAHITMMDAJ-UHFFFAOYSA-N 477.048 5.088 0 50 JKAA biogenic,fda COc1cc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc(OC)c1OC 658191 GQUWQXDAHYJUGG-AREMUKBSSA-N 487.581 5.340 0 50 JKAA COc1ccc2c(c1)N(C(=O)CSc1nnc(C)n1-c1ccc(F)cc1)C(C)(C)C=C2C 1071212 SJZHCKIITMCAPA-UHFFFAOYSA-N 452.555 5.044 0 50 JKAA O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 1132228 CTJBYCGEESVQDS-RUZDIDTESA-N 478.548 5.027 0 50 JKAA aggregator Cc1ccc(C(=O)COc2ccccc2N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 1153535 MNOWJYWRVRUQIC-NPYONTDKSA-N 499.566 5.653 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 1297454 FKVDREJGGBDWIY-UHFFFAOYSA-N 465.966 5.112 0 50 JKAA O=C(N[C@@H](Nc1cccc2cccnc12)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2069001 KBFHETMVTILVRB-QGZVFWFLSA-N 473.585 5.536 0 50 JKAA CCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccc(OC)cc1 2286801 ZOGZCKNWOUKEMZ-LOSJGSFVSA-N 481.390 5.537 0 50 JKAA COc1ccccc1OP(=O)(Nc1cccc(C(F)(F)F)c1)Oc1ccccc1OC 2291189 JQEBNDZQQXAQLF-UHFFFAOYSA-N 453.353 6.401 0 50 JKAA O=C(Nc1nnc(SCc2ccc(Cl)cc2Cl)s1)Nc1ccc(Cl)cc1Cl 2351360 BDXNTFJLBRXMON-UHFFFAOYSA-N 480.229 7.088 0 50 JKAA Fc1ccccc1Cn1cc(Cl)c(NC(=S)Nc2nn(Cc3ccccc3F)cc2Cl)n1 2732939 LVJDUQFJTFFGRV-UHFFFAOYSA-N 493.370 5.570 0 50 JKAA CCc1c(-c2cccc(OC)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1cccc(OC)c1 2733424 LCOLRUDPFKMUNG-UHFFFAOYSA-N 453.369 7.093 0 50 JKAA CCOc1cccc(-c2cc(C(=O)Nc3nc(C)cs3)c3cc(Br)ccc3n2)c1 2764217 SJUXGYWOJDWZQC-UHFFFAOYSA-N 468.376 6.080 0 50 JKAA Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2sc3c(c2c1=O)CCCC3 2865608 ONRJERYZUVAKCK-UHFFFAOYSA-N 487.956 5.277 0 50 JKAA O=C(Nc1cc(Br)ccc1O)c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F 2879529 QGXCCVKYYBLXSP-WFASDCNBSA-N 487.301 5.325 0 50 JKAA COc1cc(Cl)c(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)cc1Cl 2997408 PBFIQGAGWYARNU-UHFFFAOYSA-N 453.130 5.625 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccn1 8666811 BUFYTZCBLZYIGM-HHHXNRCGSA-N 451.526 5.436 0 50 JKAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1CC 9261276 RVXMSBGCOBUQCD-UHFFFAOYSA-N 478.977 5.107 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccc(F)cc1F)C1CCN(Cc2ccc3c(c2)CCO3)CC1 11786931 JQIWPYDABQICDH-RUZDIDTESA-N 480.555 5.088 0 50 JKAA COc1cccc(-n2c(CNC(=O)c3ccoc3)nnc2SCc2cccc(C(F)(F)F)c2)c1 12510252 QLRGOWCSLJYHQF-UHFFFAOYSA-N 488.491 5.110 0 50 JKAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1sccc1C)CC2 14536307 IOFWIFKRXKIZTL-UHFFFAOYSA-N 491.657 5.045 0 50 JKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(Br)c2)cc1 25582492 WUPTVYJAUFZUSN-RCZVLFRGSA-N 479.374 6.099 0 50 JKAA COc1ccc(OC)c(P(C(C)(C)C)C(C)(C)C)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C 71773515 REWLCYPYZCHYSS-UHFFFAOYSA-N 484.705 9.445 0 50 JKAA in-vitro O=[S@@](C1=CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(F)cc1 95918154 KAVCHEAVDZHBBJ-XIFFEERXSA-N 469.572 6.413 0 50 JKAA CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4cccc(OC)c43)s2)cc1 205374029 VJVDLRVFJTVWEO-QFIPXVFZSA-N 475.610 5.870 0 50 JKAA in-vitro CSCC[C@H](NC(=O)C[C@@H](c1ccc(Cl)cc1)n1cccc1)c1nc2ccccc2[nH]1 253404423 HVFDFJKAJAMGAW-VXKWHMMOSA-N 453.011 5.608 0 50 JKAA COc1ccccc1-c1ccc([C@@H](C)N(C)C(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)cc1 1875352859 RUCGUYDXDGTGCK-LJQANCHMSA-N 462.553 6.085 0 50 JKAA O=C(Nc1ccccc1)Nc1ccc(-c2noc(-c3cn(-c4ccc(C(F)(F)F)cn4)nn3)n2)cc1 1875353527 WFNTYURDJMGMDA-UHFFFAOYSA-N 492.421 5.042 0 50 JKAA Cn1cc(CC(=O)Nc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)c2ccccc21 2325843222 ZJOIJXRIJVKLOA-UHFFFAOYSA-N 462.475 5.776 0 50 JKAA O=C1CCCN1c1ccc(OCc2nc(-c3ccc(Oc4ccc(F)c(F)c4)cc3)no2)cc1 2325878682 YIJXIAXQCFIKTK-UHFFFAOYSA-N 463.440 5.513 0 50 JKAA Cc1nn2c(-c3cccc(NC(=O)CSc4nc5ccccc5o4)c3)nnc2c2ccccc12 1112599 OLXUQWZCDHHQQV-UHFFFAOYSA-N 466.526 5.125 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(I)cc1F 1116096 YYWPFSPOGLWXLG-MRVPVSSYSA-N 454.066 5.143 0 50 JKAA Cc1cccc(OCC(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1 1155817 ZWIQILIPASDDCZ-UHFFFAOYSA-N 465.962 5.657 0 50 JKAA O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccc(Br)o1 1169772 FVMWGUUAKZVRMA-UHFFFAOYSA-N 452.091 6.409 0 50 JKAA CCOc1cc(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)cc(OCC)c1OCC 1212690 FWRZUFXNGLCXGL-UHFFFAOYSA-N 462.546 5.696 0 50 JKAA C[C@H](C(=O)c1ccccc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1 1441227 FHUXCSWUJDKAFP-ITEAAPOESA-N 463.327 5.470 0 50 JKAA CCCCc1ccc(-c2csc(NC(=O)c3c(-c4ccccc4Cl)noc3C)n2)cc1 2103409 KVKCJWFIWZXNFP-UHFFFAOYSA-N 451.979 7.022 0 50 JKAA CCc1ccc(-c2c(C)sc(NC(=O)c3ccc(OC4CCCC4)cc3)c2C(=O)OC)cc1 2105407 AOKFURMKCFPDTP-UHFFFAOYSA-N 463.599 6.646 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 2305296 GEVMNDMEFWXNRS-GJZGRUSLSA-N 489.712 6.756 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2sc(C)c(C)c2c1=O 2381754 YJLMIZGUOMGTPS-UHFFFAOYSA-N 475.945 5.498 0 50 JKAA Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(OCc2ccccc2)c1)N(CCCOC(C)C)C3=O 2865747 RQGQGNBBPSTDHX-MUUNZHRXSA-N 497.591 6.041 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)c(C)c2)cc1 2882915 UEJYQVOCDYNNRJ-UHFFFAOYSA-N 458.967 5.084 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccccc1F 2951977 GXDLHCZKKBYIGR-CQSZACIVSA-N 489.614 5.545 0 50 JKAA COc1ccc(C(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1Cl 2972041 BKXDMNWVPVPXHP-UHFFFAOYSA-N 468.765 6.105 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 2972726 XYSXNKVHNWDQFL-YRNVUSSQSA-N 483.749 6.571 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1C 2991046 WWEJRDUKXRYQQV-UHFFFAOYSA-N 468.003 6.061 0 50 JKAA C[C@@H](NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCCC1)c1ccccc1 8780979 WEBYESMGEWYPAV-HXUWFJFHSA-N 476.690 6.717 0 50 JKAA Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc(C(C)C)cc3)C2)c(=O)o1 8951169 QAIOTYIYWLNGAZ-QFIPXVFZSA-N 473.516 7.154 0 50 JKAA Cc1cccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NCCc2cccc(F)c2)c1 11785166 JFISIOWSIZDEOL-OZXSUGGESA-N 488.632 5.105 0 50 JKAA Fc1ccc(CSc2nnc(C3CCN(Cc4cccc(F)c4)CC3)n2C[C@H]2CCCO2)cc1 11813266 AHPGASWAYWPQMY-XMMPIXPASA-N 484.616 5.407 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 12149289 YUIDJTMZUHFLKQ-MHZLTWQESA-N 458.602 5.118 0 50 JKAA COC(=O)c1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)cc1 12218825 JGAXAFNASBZKRD-AREMUKBSSA-N 494.632 5.269 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(Cc1cc3ccccc3[nH]1)CC2 12338101 DQMYOSAGBNJBHO-GDLZYMKVSA-N 477.652 6.108 0 50 JKAA CCn1c(SCc2cccc(Br)c2)nnc1-c1csc(C)c1-c1ccccc1 13878117 UUJFKDLOJHHNFN-UHFFFAOYSA-N 470.461 7.057 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cccc(Cl)c3)CC2)N(C)C(=O)CCSC)c1 14962402 KMVNQYUIWUZYTD-DEOSSOPVSA-N 489.081 5.024 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1Cl 15723525 PWIAOAUIVNAWSR-UHFFFAOYSA-N 454.309 6.418 0 50 JKAA O=C(N[C@H]1CCCC[C@H]1NC(=O)c1cc(F)c(F)cc1Cl)c1cc(F)c(F)cc1Cl 18125240 XKEZIMNPIMUYTA-HDICACEKSA-N 463.258 5.021 0 50 JKAA Cc1cc(N2CCN(c3ccccn3)CC2)n2nc(C(F)(F)F)c(-c3ccccc3Cl)c2n1 21150435 CBORTFFSVMMYNA-UHFFFAOYSA-N 472.902 5.099 0 50 JKAA Cc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 25576230 AOVHEPBYWCROJX-GMAHTHKFSA-N 488.212 7.307 0 50 JKAA Brc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@H]2[C@@H]3c2ccccc2)cc1 25586409 OEYRRPJGBREHPR-RSWNPTKKSA-N 465.479 7.678 0 50 JKAA CC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21 39193038 LEERPLGXOHLQPF-UHFFFAOYSA-N 455.444 5.319 0 50 JKAA in-vitro CC(C)(C)n1ccn([BH-](n2ccn(C(C)(C)C)c2=S)n2ccn(C(C)(C)C)c2=S)c1=S 170161854 WXNWDHUZSCMSHV-UHFFFAOYSA-N 477.558 5.611 0 50 JKAA COc1cccc2cc([C@H]3CC(c4ccc(Br)cc4)=NN3C(C)=O)c(Cl)nc12 170612616 DWKATPKXNKDANP-GOSISDBHSA-N 458.743 5.357 0 50 JKAA C[C@@H]1CN(C(=O)[C@@H](C(=O)N2C[C@H](C)c3ccccc32)C23CC4CC(CC(C4)C2)C3)c2ccccc21 239439169 ZNHBSNNVAAYVRS-MRALDXDASA-N 468.641 6.120 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]4[C@@]3(O)CC[C@@]2(O)C1 257348877 JQIZBFLJEBDADR-VKKRUJTFSA-N 474.726 6.435 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(Nc1cccc2ccccc12)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 263621496 AURQQPUWEPUOFA-UQACNOOKSA-N 499.676 9.315 0 50 JKAA Cc1nn(C)cc1CN1CCC(c2nnc(SCc3ccc(F)cc3)n2Cc2ccccc2)CC1 299777309 KJHIBNDUYHLCAR-UHFFFAOYSA-N 490.652 5.179 0 50 JKAA O=C(O)[C@@H](c1c[nH]c2ccccc12)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1 958528052 PUMWAXBHBIOSPJ-AREMUKBSSA-N 452.510 5.707 0 50 JKAA COc1ccc(C(=O)NCc2ccc([C@H](C)NC(=O)c3cc(F)c4ccccc4c3)cc2)cc1OC 1875303708 KFVAFJCAKOWCJE-SFHVURJKSA-N 486.543 5.417 0 50 JKAA Cc1nc2c(c(C)nn2C)c(C)c1CC(=O)Nc1nc2ccc(Cl)cc2n1Cc1ccccc1 1875346885 OCIQZGMDBPHXSH-UHFFFAOYSA-N 472.980 5.126 0 50 JKAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)Nc1ccc(OC)cc1OC)c1cccnc1 2325893507 XBUJTNSECKROFV-SANMLTNESA-N 473.573 5.295 0 50 JKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)/C=C/c1ccc(OC)c(OC)c1 647238 NMCJRFQVVMCCCP-YRNVUSSQSA-N 485.652 6.527 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccccc4Br)c3n2)cc1 649554 DGOSCZOYBKQANR-UHFFFAOYSA-N 473.277 5.357 0 50 JKAA COc1cc(NC(=O)c2ccc(Br)cc2)ccc1NC(=O)c1cc2ccccc2o1 677992 QXIXDMVTJWWTES-UHFFFAOYSA-N 465.303 5.709 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2c1 950370 GAASTAICMYFFBE-UHFFFAOYSA-N 479.627 5.097 0 50 JKAA COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)c1 1080662 HGMADZIWYMMLAI-AREMUKBSSA-N 468.557 5.598 0 50 JKAA O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccc(Cl)c(Cl)c1 1112324 CPFPMPUJMJNRIO-UHFFFAOYSA-N 463.118 6.211 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cccc(C(F)(F)F)c1 1117918 LVACDZUIPBQQSF-UHFFFAOYSA-N 480.533 5.261 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)Cc2ccc(Cl)c(Cl)c2)cc1 1146740 XDDFQEPOLVHBIU-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCC)c4)ccc3o2)cc1 1171148 RULRQRYOWWNFKX-UHFFFAOYSA-N 461.543 5.419 0 50 JKAA CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 1179873 PZHJLYABKABXKE-UHFFFAOYSA-N 470.392 5.468 0 50 JKAA Cc1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)Nc2ccc(F)cc2)cc1 1195603 RDUGYYGNJTYGEO-KGENOOAVSA-N 453.311 5.306 0 50 JKAA O=C(N[C@@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl)c1cccc2ccccc12 2054662 DSLBSJBZMRRTFT-GOSISDBHSA-N 461.698 6.397 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2081264 BKBDDQCEOUZYNJ-UHFFFAOYSA-N 497.041 5.963 0 50 JKAA Cc1ccc(NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)c(Br)c1 2104966 ZNXBCFKWSRHKFW-UHFFFAOYSA-N 489.413 7.260 0 50 JKAA CC[C@@H](NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)c1ccc(C(C)C)cc1 2807659 BGVSTQGFKKTNDW-XMMPIXPASA-N 452.554 6.635 0 50 JKAA COc1ccc(N(C(=O)Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)c(C)s2)cc1OC 2839012 ZCQOQQYBJHILTM-UHFFFAOYSA-N 479.001 6.697 0 50 JKAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 2871152 AJQACBBVHYPDOY-UHFFFAOYSA-N 486.874 5.332 0 50 JKAA Cc1ccc(CNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 2970272 KYPBLFGYEOXPHX-UHFFFAOYSA-N 496.938 5.179 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1 2983552 TYNXTBFIOBBIHK-UHFFFAOYSA-N 459.571 6.109 0 50 JKAA CCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 8680306 ONNWVRUQBZWNCX-CLJLJLNGSA-N 458.558 5.105 0 50 JKAA Cc1ccc(CCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)o1 8682766 QQVKEHVQPNBDRN-UHFFFAOYSA-N 452.967 5.338 0 50 JKAA C[C@H](NC(=O)c1ccc(-c2cccc(F)c2)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C 11969642 QICYDABXEWXBPZ-KRWDZBQOSA-N 494.567 5.422 0 50 JKAA Cc1cnc(-n2ncc(C(=O)N[C@H](c3cccnc3)C(F)(F)F)c2C2CC2)nc1-c1cccs1 12157748 BXIBSSQSUUCMGY-HXUWFJFHSA-N 484.507 5.005 0 50 JKAA Cc1c(C(=O)N[C@H](c2ccccn2)C(F)(F)F)sc2ncnc(NCc3cccs3)c12 12244925 MJPMINTZTIXRFR-MRXNPFEDSA-N 463.510 5.102 0 50 JKAA CO[C@H](C(=O)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1)c1ccccc1 12245347 GZCBVAZUZZBJRY-SQHAQQRYSA-N 464.569 5.299 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2 12429169 KKBUWHSYCPUTBU-SQOUKIGZSA-N 476.518 5.629 0 50 JKAA CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc4ccccc4c3)=NN12 13598265 KAPAJCOACWMDNF-VWLOTQADSA-N 490.445 6.348 0 50 JKAA COc1cccc(C[C@@H](C2CCN([C@@H]3CCc4ccccc4C3)CC2)N(C)C(=O)c2ccco2)c1 15000042 UVFDRRJQBBWETJ-IAPPQJPRSA-N 472.629 5.241 0 50 JKAA COc1ccc(CN(C(=O)c2ccc(-n3cccn3)cc2)C2CCCC2)cc1OCc1cccs1 15007140 BONGYQRRPXYKGX-UHFFFAOYSA-N 487.625 6.106 0 50 JKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 16361303 GWSFREMOUWEKNY-UHFFFAOYSA-N 470.013 5.532 0 50 JKAA O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 16392546 ZJLAZOOJOSNHRX-UHFFFAOYSA-N 492.579 6.005 0 50 JKAA Cc1cc(I)cc(C)c1NC(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 18180680 AYTLFJFORZJCBC-UHFFFAOYSA-N 498.777 5.077 0 50 JKAA CCOC(=O)c1c(NC(=S)N2CCN(c3ccccc3O)CC2)sc(C)c1-c1ccccc1 20168131 QKDQCKBWGFTROB-UHFFFAOYSA-N 481.643 5.125 0 50 JKAA Cc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577023 LCDVGRZTSHBTNO-BDYUSTAISA-N 469.382 7.153 0 50 JKAA CC1(C)Oc2c(Br)cc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 25782716 IYMPZFQVGFFXQN-HXUWFJFHSA-N 486.207 6.644 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1Cl 55529449 KYGWSPXQCBJDRM-UHFFFAOYSA-N 470.400 5.577 0 50 JKAA CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccccc1C 216474425 CQXDYLCXALMMDS-AHPZMPFVSA-N 485.584 5.645 0 50 JKAA Cn1cnnc1SCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 229676415 OKRZBZMSOPAIGV-BEFQWNHKSA-N 479.556 5.009 0 50 JKAA COc1cc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc(OC)c1OC 253400778 FECRIIBAJZNZDK-IBGZPJMESA-N 472.493 5.235 0 50 JKAA biogenic Cc1ccccc1-c1nn(-c2ccccc2)cc1[C@@H]1CC(c2ccccc2)=NN1C(=O)CCCC(=O)O 253433435 WVLXTOSSHIYFNE-MHZLTWQESA-N 492.579 5.780 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@](C)(C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 253499565 JVOPMXCHSMZBAS-VCIVVPBDSA-N 469.710 6.152 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2C(=O)C[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)C1 257349215 MOCXVMUOQCSGGF-BJYNMPRRSA-N 458.727 7.464 0 50 JKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cn(-c2ccccc2)nc1-c1ccncc1 489959331 VFYKTRVLBQSNEU-UHFFFAOYSA-N 469.932 5.481 0 50 JKAA C[C@H](CCC(=O)NCc1ccccc1)[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 1857525695 YJXVFRWCHMYWTD-RSFRWORFSA-N 481.721 5.710 0 50 JKAA CC(C)(C)OC(=O)Nc1ccc(-c2cc(=NC(=O)c3cnc(-c4ccsc4)s3)[nH][nH]2)cc1 1875352996 SUJSKSRNVRKUOD-UHFFFAOYSA-N 467.576 5.283 0 50 JKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccn(Cc2ccccc2)n1 2325825231 JFXICIHZUUQHLE-RUZDIDTESA-N 478.379 5.693 0 50 JKAA NC(=O)[C@@H](NCC1(c2cc(C(F)(F)F)ccc2Cl)CC1)c1ccc(Br)cc1F 2325829935 WTCIWHWOPFFJMA-INIZCTEOSA-N 479.699 5.108 0 50 JKAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F 713509 WEEWNPRFPXYVDR-UHFFFAOYSA-N 468.884 5.193 0 50 JKAA COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3C2=O)cc1 990870 WZYVNTYWZZLAOE-UHFFFAOYSA-N 491.499 5.203 0 50 JKAA O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccc(F)cc2)oc1NCc1cccnc1 1052797 KVVKVHXLOBXMGC-UHFFFAOYSA-N 488.338 5.083 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1104032 NTBCJNGDXOZQEP-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cc(Cl)ccc1Cl 1132123 BBCXYKBWTAGRNF-UHFFFAOYSA-N 488.802 5.862 0 50 JKAA C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1142015 UUCMYIZYHCCLLO-OAQYLSRUSA-N 486.593 5.939 0 50 JKAA CC[C@@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 1166281 WHJVCYKOLHKTPR-GEYIUBJWSA-N 488.993 5.509 0 50 JKAA CCOc1cc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc(OCC)c1OCC 1212248 SKKKVXRLUJOLND-UHFFFAOYSA-N 482.964 6.041 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccc(Cl)cc2)cc1 1251865 TYCZHFXZAAKKQF-UHFFFAOYSA-N 452.942 5.766 0 50 JKAA COc1ccccc1-c1cc(C(=O)Nc2nc(-c3cc(C)ccc3C)c(C)s2)c2ccccc2n1 2111523 YJIQQTMPLPGTLG-UHFFFAOYSA-N 479.605 7.211 0 50 JKAA CCCCNS(=O)(=O)c1cc(C(=O)N(c2ccccc2)c2ccccc2)c(O)c2ccccc12 2505884 KPRYUMHZDOVKOH-UHFFFAOYSA-N 474.582 5.602 0 50 JKAA CC[C@H](NC(=O)c1cccc(COc2ccccc2Br)c1)c1ccc(C(C)C)cc1 2747815 WWIZJFAXKRYBNU-DEOSSOPVSA-N 466.419 7.033 0 50 JKAA O=C(CSc1nccc(-c2ccc(Cl)cc2)n1)Nc1nn(Cc2ccccc2)cc1Cl 2806239 JZLZZXGDTAIQGO-UHFFFAOYSA-N 470.385 5.426 0 50 JKAA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1)OCc1ccccc1 2860307 PODWVIXNCKDPAZ-HSZRJFAPSA-N 492.373 5.407 0 50 JKAA CC(C(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)(c1ccccc1)c1ccccc1 8843198 WSLVSLKUPORTRL-UHFFFAOYSA-N 450.563 6.614 0 50 JKAA O=C(O)c1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc1 9601866 ZREPGLOJGAARBD-OAQYLSRUSA-N 460.490 5.171 0 50 JKAA CCC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 10434555 WTMMYFOFDSOSJB-HSZRJFAPSA-N 456.571 5.697 0 50 JKAA Cc1cccc(CC(=O)N2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)c1 11909112 OMRVHXIFMIYPBM-UHFFFAOYSA-N 471.532 5.286 0 50 JKAA CN(Cc1cc2ccccc2[nH]1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 11910627 QDDBLOGIDFDYLA-UHFFFAOYSA-N 475.021 5.721 0 50 JKAA O=C1NCCCC[C@@H]1N(Cc1ccc(OCCCc2cccnc2)cc1)C(=O)c1cccc(Cl)c1 12052997 NVAYXNUZNCHYTP-SANMLTNESA-N 492.019 5.058 0 50 JKAA COCCN(Cc1cc2ccc(SC)cc2nc1-c1ccccc1C)C(=O)c1ccc(OC)cc1 12152585 JUCDMLXIFBVWKI-UHFFFAOYSA-N 486.637 6.230 0 50 JKAA Cc1ccc2nc(-c3ccccc3C)c(CN(C[C@@H]3CCCO3)C(=O)Cc3ccsc3)cc2c1 12248021 ZAKNTHRZXVWOLJ-VWLOTQADSA-N 470.638 6.330 0 50 JKAA C[C@@]1(C(=O)NCCCCCCCCCNC(=O)[C@@]2(C)CC2(Cl)Cl)CC1(Cl)Cl 13139612 MQYFVUPOBYAPOW-CALCHBBNSA-N 460.273 5.117 0 50 JKAA CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1cccc(C)c1 13895507 MCTZGFQDRDEMPL-UCQKPKSFSA-N 476.985 5.396 0 50 JKAA O=C(CSc1nnc(-c2ccccc2Cl)n1C1CCCCC1)NCCc1ccccc1 16192999 UNYBJWNIYZEDKL-UHFFFAOYSA-N 455.027 5.555 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1Br)O2 19881057 FZHYSUUOLZKSHD-IFMALSPDSA-N 474.185 6.998 0 50 JKAA O=C(c1cc(Br)ccc1OC(F)F)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 20028612 RPIBUHZMQQDZCX-UHFFFAOYSA-N 494.163 5.315 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 25901725 BDAFLQKUIBRTDC-RBBKRZOGSA-N 457.730 6.484 0 50 JKAA COC(=O)c1sc2nc(CN(C)Cc3ccccc3)ccc2c1NC(=O)c1cc(C)ccc1C 55131817 MDYGORPHCGUHPR-UHFFFAOYSA-N 473.598 5.584 0 50 JKAA CCN(CC)CCOc1ccc(/C(=C(\c2ccccc2)C(C)(C)C)c2ccc(OC)cc2)cc1 95918067 JLHGSOGLPAERSN-QVIHXGFCSA-N 457.658 7.421 0 50 JKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 100115701 PXUGJCJWSWLSBM-ZWOKBUDYSA-N 478.898 5.084 0 50 JKAA O=C(O)[C@@H]1[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 100445412 AUEIDCNWVWJAST-QYOFDKIESA-N 498.404 5.441 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)c2ccccc2)cc1 101230676 QXRAMXJUYICGJB-OHSXHVKISA-N 479.532 5.232 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1c(Cl)cccc1Cl 137800915 WAPOCQCSDFBCDR-QKNQBKEWSA-N 473.743 5.698 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@@H](C)O)cc4)c(Cl)c3N2)cc1 169683112 HDWPAJWJBOYYBC-OCBCSQNSSA-N 494.901 5.511 0 50 JKAA CCCCN1C(=O)CC[C@H](C(=O)N2CCC[C@H]2c2nc3ccccc3s2)[C@@H]1c1ccc(OC)cc1 229727070 RICAIEQYGCGSFB-KJOQGJGQSA-N 491.657 5.748 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(-c5ccccc5)cc4)Oc4ccccc4[C@H]3C2)c(OC)c1 247880637 PWWGLDBCUVMEDY-OFSOJUDTSA-N 462.549 6.613 0 50 JKAA COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1 253395917 AQVDHBQQXOBHCI-VWLOTQADSA-N 494.543 5.694 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@@H](C)/C=C/[C@@H](C)C(C)C)C3=CC[C@@]2(OC(C)=O)C1 257347434 HWGLLOQQLAABPK-NYWRJKOTSA-N 496.732 7.587 0 50 JKAA CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)C[C@H]1OC(C)=O 257357565 OXIWJSLKPDAMRJ-QLBSVYEOSA-N 488.753 7.581 0 50 JKAA COc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4cc(C)oc4C)c3)oc2C)c1OC 299756455 FJCKRJXTNGGMCF-UHFFFAOYSA-N 489.528 5.059 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3cccc4cccnc34)C2=C1O 888089685 XORNAZRTHYRXGS-DEOSSOPVSA-N 450.542 5.695 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc4ncccc4c3)C2=C1O 888090175 HIQQQNCLCIHJEP-SANMLTNESA-N 464.569 6.085 0 50 JKAA Cc1cc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCC3)n(-c2cc(C(F)(F)F)ccc2Cl)n1 2325842885 MDDMGNHSURVNFR-AWEZNQCLSA-N 463.887 5.748 0 50 JKAA O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2cccc(Br)c2)cc1 650992 SYELQTLNOWPHEV-UHFFFAOYSA-N 480.337 5.664 0 50 JKAA aggregator Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)cc1C 677098 UZFYCIKPTPLGPU-UHFFFAOYSA-N 460.555 5.275 0 50 JKAA O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)Nc1ccccc1Cl 955645 JSIZLHHTLPWKFW-UHFFFAOYSA-N 474.767 5.180 0 50 JKAA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 1232108 JDDQWVPNXGUBAR-LJQANCHMSA-N 466.821 5.561 0 50 JKAA COc1cccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)c1 1774030 GKTLHMSJDZFWSF-UHFFFAOYSA-N 469.031 6.280 0 50 JKAA CC(C)Oc1ccccc1OCCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1899485 KGSIXVPDCHKPPN-UHFFFAOYSA-N 462.977 6.363 0 50 JKAA COC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 2729058 KKCIZVXMKQOVRG-CYFREDJKSA-N 493.694 7.158 0 50 JKAA Fc1cccc(Cl)c1Cn1cc(Cl)c(NC(=S)N(Cc2ccccc2)Cc2ccccc2)n1 2732853 CYFHFAMJBKULKR-UHFFFAOYSA-N 499.442 6.777 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2cc(Cl)ccc2C)cc1 2959842 BZQONCKNPADFCK-IBGZPJMESA-N 456.995 5.030 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 8426669 DWJGTGPJMXPLQF-LAUBAEHRSA-N 473.779 5.917 0 50 JKAA CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccc(C)cc4)CCC[C@H]3[C@@H]2c2ccc(C)cc2)n1 8454930 FWGMVVWNDFIOIP-NQUWKTKFSA-N 473.020 6.610 0 50 JKAA CC1(C)Cc2c(sc3nc(SCC(=O)Nc4ccccn4)n(-c4ccccc4)c(=O)c23)CS1 9008781 IHOBTMKSOBVUJL-UHFFFAOYSA-N 494.667 5.141 0 50 JKAA COc1ccccc1[C@H]1Cc2c(C(=O)N3CCCCC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 12218182 RUBPZISWLFXCJY-XMMPIXPASA-N 495.044 5.824 0 50 JKAA O=C(/C=C/c1ccccc1Cl)N(Cc1ccc(OC[C@H]2CCOC2)cc1)Cc1cccnc1 12219292 MNVICFXPUISETA-SRLUVNLFSA-N 462.977 5.393 0 50 JKAA O=C(c1ccoc1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 12325217 DHRUTFNDUVHJGZ-HSZRJFAPSA-N 467.949 5.583 0 50 JKAA CC1(C)CC(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC(C)(C)N1 12384378 WZGWPPJGXIMWPL-UHFFFAOYSA-N 464.613 6.003 0 50 JKAA O=C(C(=O)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1)c1ccccc1 14977073 WKDPLYXOUKFKIY-GDLZYMKVSA-N 477.560 5.156 0 50 JKAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(OC)c2)CC1 14986756 KSCXNSWUBRERQA-GDLZYMKVSA-N 491.651 5.201 0 50 JKAA O=C(CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCC(c1ccccc1)c1ccccc1 14999650 NJQQIDYRKZHPRK-NDEPHWFRSA-N 461.005 5.260 0 50 JKAA COc1cccc(-c2cc(C(=O)Nc3ccccc3OC)c3cc(Br)ccc3n2)c1 16392181 FIIXFIXUEBDYKW-UHFFFAOYSA-N 463.331 5.934 0 50 JKAA Cc1ccc(C(=O)COc2ccccc2N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 17987209 MNOWJYWRVRUQIC-UDPYREPESA-N 499.566 5.653 0 50 JKAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C(C)(C)C)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230031101 GWYMEFLNMYFRLW-ISJGIBHGSA-N 456.542 5.044 0 50 JKAA COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 245226635 HANHVJMVFCUNSI-CDORBJOZSA-N 481.523 5.266 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(Cl)cc2)cc1OC 245241754 ODZAENMHXRWXQE-CPJSRVTESA-N 450.922 5.608 0 50 JKAA Cn1ccnc1[C@@H](c1ccccc1)N1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N 252549425 REJQXDVTDCYJNI-OAQYLSRUSA-N 461.978 5.549 0 50 JKAA CN(C)CCN(Cc1ccccc1)C(=O)c1cc(-c2ccc(F)cc2)n2nc(C(C)(C)C)cc2n1 253476145 GMFHHCFJJZWFBW-UHFFFAOYSA-N 473.596 5.037 0 50 JKAA in-vitro Brc1cc2c(cc1Br)[C@H]1O[C@H]2[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 253588173 NMTADBHECJTOGJ-GHNNLAFXSA-N 480.199 6.861 0 50 JKAA CCOC(=O)C1=C(C)N2C(=NC3=C(C[C@H](C)C/C3=C\c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)S1 254291560 FRVQCCCBFWYKDX-VGHUGZLNSA-N 492.591 6.987 0 50 JKAA COC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCn1c2ccc(Cl)cc2c2cc(Cl)ccc21 1875347044 PPQOGSXBEJIGME-KRWDZBQOSA-N 483.395 6.082 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNS(=O)(=O)c2ccc(C)cc2)cc1Cl 2050024786 PSDSCEOHKITWNN-UHFFFAOYSA-N 496.032 5.768 0 50 JKAA O=C(N[C@@H](c1ccc(Cl)cc1)c1cccc2ccccc12)c1cnoc1Cc1ccccc1 2325825100 DJPACMYQVFLDTD-MHZLTWQESA-N 452.941 6.591 0 50 JKAA COc1ccc(O)c([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1 759631 BBCIKMQCVZXLTC-FQEVSTJZSA-N 477.460 5.745 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)cc1 1114542 PUZMNNJDWFHZCK-UHFFFAOYSA-N 465.358 5.120 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nnc2-c2ccncc2)cc1 1122359 MDTQMOZALMMYDC-UHFFFAOYSA-N 480.391 5.131 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1Cl 1174433 NAWDBVANAQUUNM-UHFFFAOYSA-N 452.923 5.069 0 50 JKAA CCOC(=O)c1c(N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)sc2c1CCCC2 2068999 QYWSQWSMADOTIR-FQEVSTJZSA-N 489.852 5.650 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCCCC4)c3ccccc3n2)cc1 2081399 FALRZBVZLAKXLD-UHFFFAOYSA-N 498.648 7.224 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)sc2c1CCCC2 2081420 SSKNBGMESQRFSV-UHFFFAOYSA-N 460.555 6.173 0 50 JKAA CCOc1ccc(CN2c3ccc(C)cc3-c3c(sn(-c4ccccc4)c3=S)C2(C)C)cc1 2592195 GDFHCNGSXYSKAF-UHFFFAOYSA-N 472.679 7.898 0 50 JKAA CCOc1cc(C=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1 2805985 RKEWVUOCUILSSB-UHFFFAOYSA-N 451.087 5.388 0 50 JKAA O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)c1ccc(Br)cc1 2811796 UWKZZDWSPDDEDB-UHFFFAOYSA-N 469.718 6.138 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)c3ccccc3C2=O)cc1 9525719 DRNJRQGVKKYERL-OAHLLOKOSA-N 481.335 5.227 0 50 JKAA COc1ccccc1CCC(=O)N1CCC(Oc2cccc(CN(C)Cc3ccsc3)c2)CC1 11815889 PWBQSQXHOKCPSR-UHFFFAOYSA-N 478.658 5.391 0 50 JKAA O=C1Nc2ccc(Br)cc2[C@]12Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 11990384 BLKBXNWQCDZQHQ-REWPJTCUSA-N 498.739 5.590 0 50 JKAA CO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(Cc1c[nH]nc1-c1cc(C)ccc1C)CC2 12098316 OAGICZUEKUDQCQ-IZLXSDGUSA-N 486.660 5.069 0 50 JKAA O=C(Cc1ccc2c(c1)OCO2)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12098943 LCTBYGQCZUTSGF-UHFFFAOYSA-N 498.554 5.342 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCCc4cnn(-c5ccccc5)c4)CC3)cc2)c(C)c1 12247351 VUVDJSSQXRTESJ-UHFFFAOYSA-N 493.655 5.543 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)[C@H]2CCOC2)c2n1-c1ccccc1S[C@H](c1ccccc1Cl)C2 12331362 ZIHWOEOGODMEGQ-XDHUDOTRSA-N 481.017 5.050 0 50 JKAA CSc1ccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)cc1 12450913 GAOVMQZNVAZHSG-XMMPIXPASA-N 494.730 5.699 0 50 JKAA COc1ccc(Cl)cc1C(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2OC)cc(C(=O)O)c1 13941659 HTCVEFWWHHZPRQ-UHFFFAOYSA-N 489.311 5.213 0 50 JKAA COC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)c1c(F)cccc1Cl 14974392 KBYRIDBTKWPHTC-UHFFFAOYSA-N 461.946 5.114 0 50 JKAA CCc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)o1 14976860 KZQZGXVLAYKMJG-NDEPHWFRSA-N 457.618 5.365 0 50 JKAA CCc1ccc(NC(=O)c2c(NC(=O)c3c(Cl)cnn3C)sc3c2CC[C@H](C(C)(C)C)C3)cc1 20192596 NXZNOVGLRYZMOT-INIZCTEOSA-N 499.080 6.353 0 50 JKAA O=C(Nc1ccc2ccccc2c1)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 22229327 RAEMMAHPUKQBKE-LFVJCYFKSA-N 471.354 6.012 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 25576537 OEPQYMWTPCCXSO-FYYLOGMGSA-N 494.205 7.551 0 50 JKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccccc1)O2 36372936 WPYSAYANMIHQSO-AHWVRZQESA-N 455.355 6.845 0 50 JKAA CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)Nc5ccccc5C(F)(F)F)CC[C@H]4[C@H]3CC[C@@H]12 86035922 YFBLEKKYWFJKBP-HNXMFXTHSA-N 474.567 5.900 0 50 JKAA Fc1ccc(C(CCCN2CC=C(Oc3cccc(Cl)c3)CC2)c2ccc(F)cc2)cc1 95918151 UQKJCLZKRJHRBD-UHFFFAOYSA-N 453.960 7.199 0 50 JKAA CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1cccs1)[C@@]21C(=O)Nc2ccccc21 230199894 YPMQQNQXZRJTNB-XZSZPMDUSA-N 496.632 5.727 0 50 JKAA C[C@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)C(=O)C1CCN(C(=O)c2cccs2)CC1 241588015 OYYXQWDCYHCSSU-XQBPLPMBSA-N 482.646 5.183 0 50 JKAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@H](c1ccc(-c3ccccc3C(=O)O)o1)CC(=O)O2 253403410 HDUIRSKQILPXNF-NRFANRHFSA-N 492.483 6.168 0 50 JKAA biogenic O=C(NCc1cccc(-c2nc(C(=O)O)cs2)c1)OCC1c2ccccc2-c2ccccc21 685939390 KDWVJOKQJCHCEB-UHFFFAOYSA-N 456.523 5.547 0 50 JKAA COc1cc(C)cc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1 1875302430 QDLWNIJGPFDHOV-RUZDIDTESA-N 476.448 5.508 0 50 JKAA CCOC(=O)c1sc(SCc2ccccc2)c2c1C[C@H](c1ccc(OC)cc1)C[C@H]2O 2080318054 YKWUJKXPAKQDNW-GHTZIAJQSA-N 454.613 5.989 0 50 JKAA O=C(N[C@H](c1ccc(F)cc1)C1CCC1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861668 WWHUZMNZPBHZJX-LJAQVGFWSA-N 491.570 5.952 0 50 JKAA COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4Cl)c3n2)c1 883770 CATHNBGFCHEPJS-UHFFFAOYSA-N 481.261 5.983 0 50 JKAA C[C@H](OC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)C(=O)c1ccccc1 992004 WZVCZSPMUNKHJY-HNNXBMFYSA-N 452.304 5.130 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(C)cc2)cc1 1172464 VGQZEDGSQSCHQV-UHFFFAOYSA-N 494.560 5.570 0 50 JKAA O=C(NC(=O)c1cccc(F)c1)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1 1427952 NZMKVGXCCIWEGQ-UHFFFAOYSA-N 468.410 5.659 0 50 JKAA Cc1c(NC(=O)c2cc(Br)ccc2Cl)cccc1-c1nc2ccccc2s1 2056938 PDVOKUCUBRQYAU-UHFFFAOYSA-N 457.780 6.940 0 50 JKAA COc1ccc(/C=C/C(=O)Nc2ccccc2NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 2748576 JFPFRDAHYGAGLO-JOBJLJCHSA-N 488.540 5.025 0 50 JKAA CCCCc1ccc(-c2csc(NC(=O)COc3ccc4ccccc4c3)c2C(=O)OC)cc1 2761750 ILDJGZJGTDZXOB-UHFFFAOYSA-N 473.594 6.715 0 50 JKAA C[C@H](CNC(=O)C1c2ccccc2Oc2ccccc21)NC(=O)C1c2ccccc2Oc2ccccc21 2768029 MOCRYTBZOJMDTA-LJQANCHMSA-N 490.559 5.483 0 50 JKAA COc1cccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c1 2837064 CYNPWYZGMJYHKM-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA COc1ccccc1NC(=O)Nc1nnc(-c2ccccc2SCc2ccccc2F)s1 8914262 MZJYOQAZMYRKRD-UHFFFAOYSA-N 466.563 6.289 0 50 JKAA CC[C@@H](C)n1cc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)c(=O)c(C(=O)N2CCCCCC2)c1 12325209 VYOLANXWJJHYEH-QPUVPPAHSA-N 481.681 5.124 0 50 JKAA CC(=O)Nc1ccc(Br)cc1-c1nc2ccccc2nc1OCc1ccccc1Cl 12364429 RABRWWJCKVNJPP-UHFFFAOYSA-N 482.765 6.250 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccc4ccccc4c3)cnc2n1CC(C)C 14743625 PRUVWUVBBQEXTO-UHFFFAOYSA-N 496.567 6.090 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCc4scnc4-c4ccccc4)CC3)cc2)c(C)c1 14999916 UNHLPGQBZBBQMA-UHFFFAOYSA-N 496.680 6.438 0 50 JKAA CN(CC(=O)N1CCCC1)c1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 252513124 XMBXJKDLOUNOPQ-OKDASEJXSA-N 468.041 5.197 0 50 JKAA COc1cc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)ccc1O 263622444 YYYNXPWXUTUFAG-UZLBHIALSA-N 494.540 5.029 0 50 JKAA CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@@H]5C 409413022 BNSKYFUGMLMCLM-MABNEKRPSA-N 486.737 7.145 0 50 JKAA CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]54)[C@@H]3CC[C@@H]2C1 409413024 BNSKYFUGMLMCLM-ZRUGBELGSA-N 486.737 7.145 0 50 JKAA CCC(CC)N(C(=O)[C@@H](CC(F)(F)F)c1cccc(Cl)c1)[C@H]1CCCc2cccnc21 1875346881 NZUJLMUIMVVRBF-SFTDATJTSA-N 452.948 6.866 0 50 JKAA Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)cc1C 894468 UXCKEQGIKPULNU-UHFFFAOYSA-N 463.537 6.060 0 50 JKAA COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3C)[C@@H]2c2ccccc2Cl)cc1OC 1080603 MEGMIXKCNCRCHB-LOSJGSFVSA-N 451.950 5.239 0 50 JKAA CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2)cc1 1110334 FWIXGBCTTOFYNC-UHFFFAOYSA-N 453.542 6.029 0 50 JKAA FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccc(Br)cc3Cl)CC2)c1 1118492 OBODFOSHRUODKY-UHFFFAOYSA-N 478.765 5.640 0 50 JKAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O 1149646 QBQROZXLUUJRMH-UHFFFAOYSA-N 491.034 5.046 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2cccnc2)cc1 1254604 LZUDHDRHBICHHM-UHFFFAOYSA-N 483.956 5.251 0 50 JKAA O=C(Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1)Nc1ccc(F)cc1F 1429386 UGBIBRFJWPFLMB-UHFFFAOYSA-N 458.390 6.480 0 50 JKAA O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)c1cccc(Br)c1 1770868 XZONSLPJOANYKH-UHFFFAOYSA-N 455.691 6.095 0 50 JKAA biogenic Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@@H]2c1ccc(Br)cc1 2251837 OARBYCMFWJCPDM-XZOQPEGZSA-N 475.321 5.392 0 50 JKAA Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 2810355 WCVNRTQJWWKWTL-UHFFFAOYSA-N 455.860 5.511 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)NCc3ccc(C)cc3)nnc2-c2ccccc2)cc1 2847262 GKQSSZVLSISYDT-UHFFFAOYSA-N 458.587 5.050 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)F)cc3)c3ccccc3n2)cc1OC 2867561 PNUJVCSKKOMEAZ-UHFFFAOYSA-N 450.441 5.773 0 50 JKAA CCn1c(CSCc2ccccc2Cl)nnc1SCC(=O)Nc1nc2ccccc2s1 2882141 FYMOMNKUBJOASM-UHFFFAOYSA-N 490.079 5.725 0 50 JKAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2nc(SCc3ccccc3F)nc2N1 8591639 KWBAOEOOOWZBII-OAQYLSRUSA-N 477.590 5.699 0 50 JKAA Cc1cc2nc(-c3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3O)oc2cc1C 9009257 KJQLSCJGFHZXGE-UHFFFAOYSA-N 451.935 5.597 0 50 JKAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3c3cccnc3)ccc2c1NC(=O)c1ccccc1 11790526 LTGFTJPLPKTBER-JOCHJYFZSA-N 486.597 5.457 0 50 JKAA Cc1ncsc1CCOc1ccc(CN(C(=O)c2ccc(-n3cccn3)cc2)C2CCCC2)cc1 11868467 NADCBLBLKDRQGW-UHFFFAOYSA-N 486.641 5.844 0 50 JKAA Cc1c(C(=O)N2CCCC[C@@H]2C)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12028262 QLSFBQZLHCACGA-SFHVURJKSA-N 464.635 5.175 0 50 JKAA Clc1ccc2c(c1)[C@H](N1CCOCC1)/C(=C/COc1ccc3ccccc3c1Br)O2 16677403 SXNXVAMGGXTULY-IBGAUWDRSA-N 486.793 5.984 0 50 JKAA COc1ccc(C(=O)N(Cc2cc3ccc(SC)cc3nc2N2CCCC2)C[C@@H]2CCCO2)cc1 19113170 BAVSLZVSAZJYCN-DEOSSOPVSA-N 491.657 5.387 0 50 JKAA Cc1ccc(NC(=O)N(C(C)C)C2CCCCC2)cc1NC(=O)N(C(C)C)C1CCCCC1 19911657 YDMIZADBQYVLIT-UHFFFAOYSA-N 456.675 7.145 0 50 JKAA CCc1onc(C)c1[C@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 21719610 ODHBIVQNSGYORU-GOSISDBHSA-N 469.467 5.251 0 50 JKAA CC(=O)N(c1ccc(-c2cnc(-c3ccccc3)c(SCC(=O)Nc3ccccc3)n2)cc1)C(C)C 25586229 GQWWWGNMYMYAKL-UHFFFAOYSA-N 496.636 6.303 0 50 JKAA C[C@H](C[C@H](O)[C@@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 31516869 GBJKHDVRXAVITG-ZDASAUIYSA-N 472.710 5.840 0 50 JKAA COc1ccccc1OCCN(Cc1ccccc1)C[C@@H](O)COc1cccc2[nH]c3ccccc3c12 38473929 FFZGDNBZNMTOCK-XMMPIXPASA-N 496.607 5.651 0 50 JKAA in-vitro CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3cc(C)ccc3C)CC2=O)cc1 334161556 CEMHGHVTMAXTQM-ISKFKSNPSA-N 499.611 5.012 0 50 JKAA COCCn1ccc2cc(-c3nc(CCOC(C)C)nn3-c3ccc(Cl)c(F)c3)ccc21 1875348055 GZPCPJFJWMOGJR-UHFFFAOYSA-N 456.949 5.295 0 50 JKAA C/C=C/C[C@@H](CC)C(=O)N[C@@H](CNC(=O)CSc1nc2ccccc2s1)c1ccc(F)cc1 2325877061 IBTKXBCDTDWYMS-HXWFPPQTSA-N 485.650 5.494 0 50 JKAA COc1ccc(-c2csc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)n2)cc1 894533 DQOYCKHFHYPJAC-MQSUGXTHSA-N 464.546 5.215 0 50 JKAA Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1N1C(=O)c2ccccc2C1=O 987242 MLMPLOMEVILPCV-UHFFFAOYSA-N 468.292 5.142 0 50 JKAA O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F 1051512 BAXPPUJRRJTVIB-UHFFFAOYSA-N 494.519 5.591 0 50 JKAA CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccc(Cl)cc2)cc1 1057964 IDDSXOSWDVMGBS-INIZCTEOSA-N 479.009 5.622 0 50 JKAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)nn4-c4ccccc4)cc3N2)c1 1059083 WDOBCYRPLMBIPC-PZJWPPBQSA-N 496.493 5.298 0 50 JKAA CCOc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)Nc2ccccc2CC)cc1 1111709 VMUSEGHROZRZOW-UHFFFAOYSA-N 486.641 5.744 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)cc1 1132536 UJRWAECXFDHIFE-UHFFFAOYSA-N 457.770 5.182 0 50 JKAA COc1cc(NC(=O)c2sc3ccccc3c2Cl)ccc1NC(=O)c1ccccc1Cl 1140937 HKJJNZVRZHRLPO-UHFFFAOYSA-N 471.365 6.721 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1F 1240584 VLNQOLCOWHJKIW-UHFFFAOYSA-N 453.930 5.161 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1 1787303 PHFUESLSOFILAP-MRXNPFEDSA-N 477.538 5.413 0 50 JKAA Cc1sc(NC(=O)COc2cc(Cl)ccc2Cl)c(C(N)=O)c1-c1ccc(C(C)C)cc1 2105382 LCUQLEDGIMQQSA-UHFFFAOYSA-N 477.413 6.270 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3n2)s1 2772161 QOBYDSJJXRLKBF-UHFFFAOYSA-N 485.318 6.598 0 50 JKAA COc1cc2c(-c3ccccc3C)nc3c(c(Cc4ccccc4)nn3-c3ccccc3)c2cc1OC 2873480 SXCFDKDFIJWUBU-UHFFFAOYSA-N 485.587 7.157 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1cccc(Cl)c1 2982060 YXZGSDOUTOCNKC-UHFFFAOYSA-N 476.772 6.582 0 50 JKAA CCCCOc1ccc([C@H]2C=C(Nc3ccc(CC)cc3)C(=O)N2c2ccc(CC)cc2)cc1 3668655 VTLOCMNTFPEVAP-GDLZYMKVSA-N 454.614 7.074 0 50 JKAA CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)c1 9300714 BPZPVBXVJOHOEW-UHFFFAOYSA-N 466.415 6.074 0 50 JKAA CCCC(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2Cl)CC1 9355126 MVMUAFJJLSBEJW-UHFFFAOYSA-N 466.434 5.173 0 50 JKAA COc1ccc(C[C@@]2(CCC(=O)N[C@H](c3ccccc3)c3ccncc3)CCC(=O)N2)c2ccccc12 11789026 SLFNYIINAQZKBZ-FIRIVFDPSA-N 493.607 5.121 0 50 JKAA COc1ccc(-c2ccc(C(=O)NC[C@@H]3CCC4(CCN(Cc5ccc(F)cc5)CC4)O3)o2)cc1 11841349 PREQPLRFSHWLDW-DEOSSOPVSA-N 478.564 5.038 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2ccccn2)c2n1-c1ccccc1S[C@H](c1ccc(F)c(F)c1)C2 11996118 SWHSJVMENDNQEV-VWLOTQADSA-N 489.547 5.139 0 50 JKAA O=C(c1cnn2cccnc12)N(Cc1ccc(OCCc2ccccc2F)cc1)C1CCCC1 12039348 JGSNYWWRSVAMGS-UHFFFAOYSA-N 458.537 5.075 0 50 JKAA COc1ccc(CN2C(=O)CC[C@@H]3CN(C(=O)c4ccc(-c5cccc(F)c5)cc4)CC[C@@H]32)cc1 12245263 JXEPBWQKQFVCKI-SQHAQQRYSA-N 472.560 5.155 0 50 JKAA COc1cc(CN(Cc2ccccn2)S(=O)(=O)c2c(C)noc2C)ccc1OC1CCCCCC1 12247940 WPRPREOJBACRNO-UHFFFAOYSA-N 499.633 5.188 0 50 JKAA COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OCc4ccccc4Cl)cc2)CC(=O)O3)cc1 12370976 GOTFJIGNDMKADB-OAQYLSRUSA-N 460.917 5.759 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(N4CCC([C@H](O)c5ccccc5)CC4)CC3)cc2)c(C)c1 12453582 UXTSXQZXYVWRQT-WJOKGBTCSA-N 497.683 5.970 0 50 JKAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(C/C(Cl)=C/c4ccccc4)CC3)C2=O)cc1 14542390 LCOZNTDCQHNNFC-ULJHMMPZSA-N 496.051 5.230 0 50 JKAA CCOc1cc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)ccc1OC 14882561 KXJXKIHFSKCGCC-RUZDIDTESA-N 492.685 5.751 0 50 JKAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CN[C@@H](CC)c1cccs1 14884352 WHUMLYADZKYQIM-SFHVURJKSA-N 452.605 5.475 0 50 JKAA Cc1c(C(=O)NCc2csc(Cc3ccccc3)n2)sc2ncnc(NCc3cccs3)c12 15002605 PATWITYGIBHHQZ-UHFFFAOYSA-N 491.667 5.651 0 50 JKAA O=c1oc2ccc(Br)cc2cc1-c1csc(Nc2ccccc2C(F)(F)F)n1 15857030 OIIDLOGBWNWMCU-UHFFFAOYSA-N 467.266 6.441 0 50 JKAA Fc1cccc(Cl)c1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 25782858 JLCZBAKAFNOVRG-DENIHFKCSA-N 457.730 6.484 0 50 JKAA COc1ccc(Cl)cc1CN1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 54290436 KVPQLZHUKLZGEZ-UHFFFAOYSA-N 450.995 5.343 0 50 JKAA c1ccc2c(c1)C1c3ccccc3C2c2cc3cc4c(cc3cc21)C1c2ccccc2C4c2ccccc21 71782685 OXVZEOACZJAZQF-UHFFFAOYSA-N 480.610 8.814 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)cc2)cc1 245226011 CZWLFBTUHJVFNG-SKBVVQJISA-N 481.548 5.108 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(Br)ccc2OC)cc1 248253100 QRGFCNXPMYPIGZ-DHLKQENFSA-N 479.374 6.099 0 50 JKAA C[C@H](c1nc2ccccc2[nH]1)N1CC(O)=C(c2nc(-c3ccc(Br)cc3)cs2)C1=N 252479004 AZEJJGDSIASLOE-GFCCVEGCSA-N 480.391 5.772 0 50 JKAA COc1cc(-c2ccc(CNc3nccc4cc(-c5ccnc(C)c5)ncc34)cc2F)ccn1 261507313 HJLNXQHYCDXGBL-UHFFFAOYSA-N 451.505 5.822 0 50 JKAA CC1(C)[C@@H](C(=O)Nc2nnc(-c3cc(F)cc(Br)c3)s2)[C@@H]1C=C(Cl)Cl 1775975303 HARRNILDHPICKV-CMPLNLGQSA-N 465.175 5.636 0 50 JKAA CC(C)(C)OC(=O)C1(C(=O)NC(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)CCCC1 1875346617 JGJNKLRAXCDWQO-UHFFFAOYSA-N 476.444 6.166 0 50 JKAA CC(C)c1nccn1Cc1nc(Cc2ccc(Br)cc2)nn1-c1ccc(F)c(Cl)c1 1875348646 XPOYAOPHPURVQJ-UHFFFAOYSA-N 488.792 5.781 0 50 JKAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3N2)cc1OC 675107 ZXCRGLPDWDOFIU-VQIMIIECSA-N 482.409 5.091 0 50 JKAA CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc23)ccc1C 718337 WDALQEOSJQJTIJ-UHFFFAOYSA-N 488.491 5.156 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)c(Cl)c3N2)cc1OC 867138 IQNYMUJQFOUBOU-YOEHRIQHSA-N 496.873 5.172 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1Cn1nc(C)c(Cl)c1C 1213480 JDVZHTNXFUWQDU-MHZLTWQESA-N 487.003 5.977 0 50 JKAA CC(C)[C@@H]1Cc2c(sc3nc(SCC(=O)Nc4ccc(Cl)cc4Cl)nc(N)c23)CO1 1305297 AJEYGVROEZQTTI-AWEZNQCLSA-N 483.446 5.408 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1Cl 2301953 MGDJCRPIBCBDPF-UHFFFAOYSA-N 474.369 5.381 0 50 JKAA CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 2668440 PBEDBISIOMOMSL-UHFFFAOYSA-N 452.576 5.581 0 50 JKAA COc1ccc2cc([C@H](C)C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C(C)(C)C)C4)ccc2c1 2754680 YBSDWVPPXWXWEZ-KXBFYZLASA-N 464.631 5.902 0 50 JKAA CC1(C)C[C@@H](NC(=O)c2csc3c2CCCC3)C[C@](C)(CNC(=O)c2csc3c2CCCC3)C1 2772286 RYMUEKJQYWPRGR-WRHNGFHOSA-N 498.758 6.312 0 50 JKAA CCOc1cc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc(OCC)c1OCC 2811345 KLVQRTOYMUSVGW-UHFFFAOYSA-N 476.598 6.720 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 2857585 YWIWVWRRVCUVIS-UHFFFAOYSA-N 490.556 5.335 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)cc1Cl 2985875 OBDKEASOUNXARX-UHFFFAOYSA-N 479.989 6.291 0 50 JKAA O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)n2c3c(c4ccccc42)CCCC3)s1 2999336 MYPSUBGOKOQMIB-CCEZHUSRSA-N 474.611 5.456 0 50 JKAA Cc1ccc(CNC(=O)c2cc(-c3ccc(C)cc3)nc3[nH]nc(-c4ccc(F)cc4)c23)cc1 8607637 DTBNJRXTVUHPEU-UHFFFAOYSA-N 450.517 5.978 0 50 JKAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)c4ccc(F)cc4)c(C)o3)c2)cc1 11787144 XTBWQGHIIOUEDP-UHFFFAOYSA-N 473.504 5.045 0 50 JKAA Cc1nc2sccn2c1CN1CCC2(CC1)C[C@@H]2C(=O)NCCC(c1ccccc1)c1ccccc1 11912225 IKSVGCHSRAFLGC-AREMUKBSSA-N 498.696 5.645 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccc(NC(C)=O)cc3)CC2)c1 12218712 GQLBCZVIMGNMKL-UHFFFAOYSA-N 493.611 5.552 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(Cc1cc3ccccc3[nH]1)CC2 12338100 DQMYOSAGBNJBHO-LJAQVGFWSA-N 477.652 6.108 0 50 JKAA C[C@@H](Cc1cncs1)NC(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 14885185 FJSIDKVIKLUXOQ-KRWDZBQOSA-N 473.602 5.221 0 50 JKAA COc1cc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2cccs2)ccc1OC1Cc2ccccc2C1 14998193 MLRGLWHINLWDRV-CYNGKWMKSA-N 489.637 5.524 0 50 JKAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 25559638 JEANYBVSWQLFBP-ZDUSSCGKSA-N 465.661 5.673 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(Br)c2)cc1 25782840 REFMXFSGGBTOTE-WIOPSUGQSA-N 463.375 6.262 0 50 JKAA CC1(C)CC[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 39600780 IACGAAXNDKIGSX-FMGQVEPTSA-N 474.726 5.085 0 50 JKAA biogenic,in-vitro O=C(CS[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)Nc1ccc2ccccc2c1 100514172 KMEMUUIGLFCCEJ-LJQANCHMSA-N 459.354 5.150 0 50 JKAA COc1c2c(c(OC)c3ccccc13)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(OC)OC 101049616 JWBAAZYICPLHLQ-QZTJIDSGSA-N 450.145 5.431 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 245229122 NTZGJENPMRLERW-GGAORHGYSA-N 459.760 6.898 0 50 JKAA O=C(O)C[C@H](Cc1cccc(Br)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 309864356 DZMCYXYXRITKHK-SFHVURJKSA-N 480.358 5.374 0 50 JKAA C[C@@H](NC(=S)N[C@@H](c1ccccc1)[C@H](c1ccccc1)N(C)C)c1cccc2ccccc12 1848349959 FXSOKGPCLADBQO-MHWRTBLVSA-N 453.655 6.409 0 50 JKAA COc1ccc(C[C@@H](C(=O)Nc2ccc(CN3CCc4ccccc43)cc2)C(F)(F)F)cc1 1875343932 YQJQPLPLKCCBMB-QHCPKHFHSA-N 454.492 5.618 0 50 JKAA C=C=C[C@@H](C)c1nc(-c2ccnc(Sc3nccn3C)c2)nn1-c1cc(Cl)cc(Cl)c1 1875348059 HEKFSKBEDQPKDM-CQSZACIVSA-N 469.401 5.965 0 50 JKAA Cc1nn(C(C)C)cc1-c1nc(-c2ccc(N(C)C)c(F)c2)nn1[C@@H](C)COc1ccccc1 1875348092 WTEWHGFLJYFJTG-SFHVURJKSA-N 462.573 5.543 0 50 JKAA C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1nc(-c2ccccc2)oc1-c1ccccc1 1875351992 PGQZLWXTRAKMNN-JOCHJYFZSA-N 458.561 7.037 0 50 JKAA COC(=O)Nc1sc(-c2ccc(Oc3ccc(Br)cc3)cc2)nc1-c1cccs1 2050024816 AODFNWGEUNUTDD-UHFFFAOYSA-N 487.400 7.272 0 50 JKAA O=C(N[C@H](c1ccc(Cl)cc1)c1cccc2ccccc12)c1cnoc1Cc1ccccc1 2325825099 DJPACMYQVFLDTD-HHHXNRCGSA-N 452.941 6.591 0 50 JKAA O=C(NC1C2CC3CC(C2)CC1C3)c1cc(-c2ccccn2)nc2ccc(Br)cc12 1074137 YZOLBNYCNYLHPP-UHFFFAOYSA-N 462.391 5.614 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccs4)ccc3o2)cc1Br 1183989 LOQQJTQGPWLATD-UHFFFAOYSA-N 488.388 5.454 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(Br)cc1 1215192 UGEFLZSXMIZFKX-UHFFFAOYSA-N 464.146 6.261 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)sc2c1CC[C@H](C)C2 1771336 DDFVVHQTTGXCAO-NSHDSACASA-N 490.375 5.171 0 50 JKAA COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2Cl)cc1 2128579 MGIAAEOAFRMWHJ-UHFFFAOYSA-N 499.423 5.904 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccccc3c2=O)cc1 2259803 VQPUTUYAVIDQKN-UHFFFAOYSA-N 453.926 5.217 0 50 JKAA COc1cccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)c1 2542256 NUOVBOQYXRKQLB-DNQXCXABSA-N 487.357 5.262 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2688125 NVTYOHFWMJPBIY-OAHLLOKOSA-N 460.110 6.205 0 50 JKAA CC(C)c1cc2c(s1)N[C@@H](c1ccc(COc3c(Cl)cc(Cl)cc3Cl)o1)NC2=O 2737978 AEKPJVXHDLUNRW-SFHVURJKSA-N 471.793 6.858 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)Nc3ccccc3C(=O)O)ccc2Cl)cc1 2810310 HVFZIMWQWSRPBO-UHFFFAOYSA-N 450.922 5.840 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccccc1F 2951979 GXDLHCZKKBYIGR-AWEZNQCLSA-N 489.614 5.545 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 2979041 RYLAAIBVIGQIPY-UHFFFAOYSA-N 474.369 5.381 0 50 JKAA CC(C)C(=O)N[C@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 3137625 JYHFOPCCUZABLK-LLVKDONJSA-N 471.159 5.114 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1Cl 3142365 DWSYIKXQUSHSPI-CQSZACIVSA-N 471.624 5.406 0 50 JKAA CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 3871495 ZAKOWWREFLAJOT-BVXAZASISA-N 472.754 9.060 0 50 JKAA endogenous,in-man CC(C)(C)C1CCC(OC(=O)[C@@H]2CC=CC[C@H]2C(=O)OCC(Cl)=C(Cl)Cl)CC1 12381375 CFYPOLFDUUOKNT-QDIHITRGSA-N 451.818 6.146 0 50 JKAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(N[C@@H](C)Cc3ccccc3F)cnc2n1C 14539008 LICRLCIYFYXISV-SFHVURJKSA-N 488.563 5.113 0 50 JKAA CN(Cc1cccc2cccnc12)C(=O)c1cc2cc(C3(O)CCN(C4CCCC4)CC3)ccc2o1 14989134 LBENLQVNVKLIDW-UHFFFAOYSA-N 483.612 5.479 0 50 JKAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC[C@H]4c4cccs4)cc3n2)c1 15670988 NPRWWZGUIZHPJE-SFHVURJKSA-N 472.492 5.463 0 50 JKAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 16480461 DLQCJZSBSBCBPR-UHFFFAOYSA-N 477.608 5.840 0 50 JKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 36370632 CGNXAMDXQQTBJJ-XPGUTEQNSA-N 464.564 6.185 0 50 JKAA CC(C)(C)c1ccc(OP(=O)(O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1 113342344 GUDSEWUOWPVZPC-UHFFFAOYSA-N 474.622 8.435 0 50 JKAA COc1ccccc1N1CCN(CCCN2c3ccccc3Oc3nc4ccccc4nc32)CC1 221526363 SHMIQPNHZHINEZ-UHFFFAOYSA-N 467.573 5.095 0 50 JKAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245240292 PUGAEBIMAPRSDJ-CZYKHXBRSA-N 495.387 5.453 0 50 JKAA COC(=O)[C@]12CC[C@H](C)[C@H](C)[C@@H]1C1=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]1(C)CC2 257646326 YCBSMEKEDOHEQI-QMOOZZEKSA-N 470.738 7.178 0 50 JKAA biogenic COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)c2ccccc12 263585163 FUBUWYSQXJSJFL-AREMUKBSSA-N 465.553 5.584 0 50 JKAA biogenic O=C(O)[C@@H]1CS[C@@H](c2cccc(OC(F)F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527833 FFHLBMQLTZLBRB-GOTSBHOMSA-N 497.519 5.738 0 50 JKAA CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 1772491717 YMEBDYSQHZKCMW-BWOXPWNQSA-N 484.721 7.065 0 50 JKAA O=C(N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1)c1cc(-c2cccs2)nn1-c1ccccc1 1775970844 DRJXLFZVRGHHSY-AQYVVDRMSA-N 496.636 5.545 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(-c3nnc(NC(=O)[C@@H]4C[C@H]4c4cccs4)s3)o2)cc1 1857800956 UQLZCNHMZJNBQB-HZPDHXFCSA-N 465.556 5.446 0 50 JKAA COc1cccc([C@@H](CNC(=O)c2csc(Nc3ccccn3)n2)c2c[nH]c3ccccc23)c1OC 1875350843 BXAGQMBDHHJPOQ-HXUWFJFHSA-N 499.596 5.342 0 50 JKAA Cc1cc(-c2cc(C(=O)NCc3ccc(Oc4cccc(Cl)c4C)cc3)no2)ccc1OC(C)C 2050025137 VMHCROXMWTWBTN-UHFFFAOYSA-N 490.987 7.121 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3cccc(OC)c3)cc12 637441 QWZACDSDARXBGW-UHFFFAOYSA-N 479.330 5.180 0 50 JKAA Cc1ccc(C)c(-c2nc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)sc2C)c1 651169 OGECKMWWZUEUBE-UHFFFAOYSA-N 453.567 7.104 0 50 JKAA Cc1ccc(OCC(=O)Nc2ccccc2-c2ccccc2NC(=O)COc2ccc(C)cc2)cc1 671453 WYSBGFBVCVWWQL-UHFFFAOYSA-N 480.564 6.005 0 50 JKAA COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc5ccccc5c4)coc3c2)cc1OC 719532 YNDKAEFAZJKBFD-UHFFFAOYSA-N 468.461 5.975 0 50 JKAA biogenic Cc1ccc(Cn2nc(C)c(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3ccco3)N4)c2C)cc1 919770 PMQUQRPBVWYCCI-WIYYLYMNSA-N 498.509 5.559 0 50 JKAA CC(C)Oc1cccc(-c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)c1 1074098 VWCYCEMLEMTHHM-UHFFFAOYSA-N 467.554 5.855 0 50 JKAA Clc1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1Cl 1752696 DHIJZTHUYOUFQN-UHFFFAOYSA-N 492.229 6.691 0 50 JKAA Cc1ccc(-c2csc3ncn([C@H](C)C(=O)OCc4ccccc4Cl)c(=O)c23)cc1C 1778484 NFTSBKDIUNLCFI-MRXNPFEDSA-N 452.963 5.700 0 50 JKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 2132481 XKADJOINAIZOFV-UHFFFAOYSA-N 485.433 5.356 0 50 JKAA O=c1c2c3c(sc2nc(SCc2cccc(Cl)c2)n1-c1ccc(Cl)cc1)CCC3 2258330 BOFSUJUUUGIQKX-UHFFFAOYSA-N 459.423 6.535 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1nc(-c2ccccc2)cs1 2479379 XVPLRPAIYKYFPB-UHFFFAOYSA-N 481.606 6.060 0 50 JKAA Cc1ccc(C)c(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2ccccc2)c1 2507718 GIMQFLZIUNOEDS-UHFFFAOYSA-N 483.424 6.589 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c1ccc1cc(OC)ccc12 2532654 BDNFFZGHZQYNNA-UHFFFAOYSA-N 452.304 5.271 0 50 JKAA CCCCc1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2738569 LBHFRSNILGYZID-UHFFFAOYSA-N 459.387 7.259 0 50 JKAA Cc1cccc(-n2c(S)nnc2-c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)F)c1C 2790954 NISOQKJKIADELR-PKOBYXMFSA-N 452.534 5.399 0 50 JKAA CC(C)c1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(-c4nnc(S)n4Cc4ccccc4)cc3N2)cc1 2791415 LDHJFHWIPUJWCE-FPOVZHCZSA-N 498.578 6.262 0 50 JKAA COc1ccc(-n2c(S)nnc2-c2ccc(COc3ccccc3Br)cc2)c(OC)c1 2791831 FWWLTLSOHINMMJ-UHFFFAOYSA-N 498.402 5.582 0 50 JKAA C[C@@]12C(=O)N(c3ccc(C(=O)NCc4ccccc4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 2818738 FYQPNPNFZFGUIS-CMYZZGIHSA-N 498.582 5.403 0 50 JKAA Cc1ccc(OCCSCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 2824373 GZYRDUMFQNDYJT-UHFFFAOYSA-N 469.419 6.110 0 50 JKAA CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3ccc(Br)cc3)cc2oc1=O 2859019 MLPHWGSYZUIEPH-UHFFFAOYSA-N 479.754 5.592 0 50 JKAA Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)c(C)c1 2975116 XTQIPOXKIPHFSW-UHFFFAOYSA-N 496.057 6.858 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(Br)cn1 6386014 GOGBBLYJQUKACX-UHFFFAOYSA-N 462.394 5.558 0 50 JKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3c(c2)nc(CCNC(=O)C2CCCCC2)n3C)c1 9408895 HVAHNXGQMQVRCJ-UHFFFAOYSA-N 490.648 5.262 0 50 JKAA COc1ccc(OC)c(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@@H]2CCCO2)c1 12039555 OCLKUGDTGZWIRC-QHCPKHFHSA-N 481.614 5.208 0 50 JKAA COc1ccc(-c2ccc(C(=O)N3CCC[C@H](c4nc(SC[C@H]5CCCO5)ncc4C)C3)o2)cc1 12150712 BEQYQGNVWGYGJL-RBBKRZOGSA-N 493.629 5.345 0 50 JKAA COc1cc(OC)cc(C(=O)N(Cc2ccc(OC)c(OCc3cccs3)c2)C2CCCC2)c1 12156839 WJDUWBBGDIQCGZ-UHFFFAOYSA-N 481.614 5.938 0 50 JKAA O=C(c1ccc(N2CCC(N3CCC(c4ccncc4)CC3)CC2)cc1)N1CCc2ccccc2C1 12248171 VAXDZBPMQWPHTJ-UHFFFAOYSA-N 480.656 5.129 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCC4(CC3)C(=O)N(C)C(=O)N4Cc3ccccc3)ccc21 14745504 VGBIFJLMXHYIPN-UHFFFAOYSA-N 480.612 5.243 0 50 JKAA Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N2CCOCC2)cc1 25581164 IEURWRMRSNRISP-PXLXIMEGSA-N 485.367 5.192 0 50 JKAA C[C@]12CC[C@@H]3c4ccc(OCc5c(F)c(F)c(F)c(F)c5F)cc4CC[C@H]3[C@H]1CCC2=O 238950476 YICMAVKYWQMGFT-XJGWRSCSSA-N 450.447 6.386 0 50 JKAA biogenic Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cc2c(C)nn(-c3ccc(Cl)cc3)c2s1 239425950 VMZVMGWPJXZHKE-FYYLOGMGSA-N 477.033 5.805 0 50 JKAA CCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253609835 RWTQCZGAMKTBRV-ZVQVGMEVSA-N 470.782 9.130 0 50 JKAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4C2=Cc3ccccc3OC2)cc1OC 263586512 VDJSOVMZKIXPMQ-GOSISDBHSA-N 498.487 5.052 0 50 JKAA biogenic C[C@@H]1[C@@H](C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)C[C@H]2C[C@H]1C2(C)C 585681228 BRPMVSMSRVAMSH-UHJWFULKSA-N 458.669 8.293 0 50 JKAA Cc1ccc(Cn2c(-c3nnc(O)c4ccccc34)nnc2N2CC[C@H](c3ccc(F)cc3)C2)cc1 1875322107 INNJCHFGOZHAAI-NRFANRHFSA-N 480.547 5.084 0 50 JKAA CSc1ccc(-c2nc([C@@H]3CCCC[C@@H]3C(=O)N3CCCC3)n([C@H]3CCOC(C)(C)C3)n2)cc1 1875349400 VYFPCKWYHXPYPM-WWNPGLIZSA-N 482.694 5.693 0 50 JKAA Cc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccccc4I)cc3n2)cc1 678739 YADKXWKTDWHLGD-UHFFFAOYSA-N 488.716 5.239 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 1139473 GKSRHTVRPPIMPJ-UHFFFAOYSA-N 456.995 5.353 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 1146304 KDCSSVKZRKXFFA-UHFFFAOYSA-N 468.644 5.422 0 50 JKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 1216460 ALQIZRCPSILFNQ-UHFFFAOYSA-N 473.488 6.746 0 50 JKAA CC1(C)[C@@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)O 1231968 RGQBKWDXGZGQTF-RUZDIDTESA-N 498.539 5.348 0 50 JKAA CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cc(C)ccc3n2)cc1 2079083 WPBPMDDWNFYXBM-UHFFFAOYSA-N 488.381 6.575 0 50 JKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1sc2ccccc2c1Cl 2215828 RMXQVNOLFPMDCT-UHFFFAOYSA-N 457.313 7.408 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3ccccc3c2=O)cc1 2259980 ZUVPFDXHZCZPRU-UHFFFAOYSA-N 465.962 5.169 0 50 JKAA CCCCOc1ccc(C(=O)Cn2nc(COc3ccc(Cl)cc3Cl)oc2=S)cc1 2597875 KCHFKUQIAAESQV-UHFFFAOYSA-N 467.374 6.153 0 50 JKAA COc1cccc(OC(=O)N[C@@]2(C(Cl)(Cl)Cl)Oc3ccc(C(C)(C)C)cc3O2)c1 2689696 TWKUTAARIYEHRB-FQEVSTJZSA-N 460.741 5.577 0 50 JKAA Cc1ccc(C)c(CSc2nc3ccccc3c(=O)n2CCCn2cc(Cl)c(C)n2)c1 2741010 MCVKOGLCOQMQQA-UHFFFAOYSA-N 453.011 5.554 0 50 JKAA O=C(CSc1nccc(-c2ccc3ccccc3c2)n1)Nc1c(F)c(F)c(F)c(F)c1F 2805410 BHPXQCWNBCMQHZ-UHFFFAOYSA-N 461.415 5.723 0 50 JKAA CCCCC(=O)N(c1nc(-c2ccc(Cl)cc2)c(C)s1)c1ccccc1Br 2839809 QEBHQQCOCBHSAV-UHFFFAOYSA-N 463.828 7.389 0 50 JKAA Cc1ccc(C(O)(c2ccc(C)cc2)c2ccc(C(O)(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1 4552049 MQISWPOOUOKTSE-UHFFFAOYSA-N 498.666 7.489 0 50 JKAA Nc1c(C(=O)Nc2nc(-c3ccccc3)cs2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 8413798 YZDJVOQSLGGRSF-UHFFFAOYSA-N 496.539 6.940 0 50 JKAA O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1N=C(C(F)F)C[C@]1(O)C(F)F 8455524 ZVVYJPKBHICVDE-NRFANRHFSA-N 496.258 5.085 0 50 JKAA O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 8717666 BLKBXNWQCDZQHQ-NFBKMPQASA-N 498.739 5.590 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1 8853662 NWMMUMCDRNBEHD-UHFFFAOYSA-N 453.007 5.603 0 50 JKAA COc1ccc([C@H]2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(=O)c2ccccc2)cc1OC 9216290 LRXSXLVMWGNOAV-AREMUKBSSA-N 494.547 5.774 0 50 JKAA O=C(CC[C@@]1(Cc2ccc(F)cc2)CCC(=O)N1)N[C@H](c1ccccc1)c1ccc(Cl)cc1 11782324 GVSAFYKBFVADRE-SXOMAYOGSA-N 464.968 5.356 0 50 JKAA CC[C@H](C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cccc5cccnc45)cc3c2)CC1 12283676 SFQDHOOUXSDFKT-NRFANRHFSA-N 485.628 5.583 0 50 JKAA CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)nc1C 17138775 JJDKNCPYRBTPES-UHFFFAOYSA-N 495.007 5.277 0 50 JKAA CC(C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 20550341 LCMDZIPDMDSUEB-UHFFFAOYSA-N 451.617 5.370 0 50 JKAA O=C(c1ccc(Br)cc1)[C@H]1Oc2ccccc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 25577419 FASBCGDNEYSTPI-SHQCIBLASA-N 483.365 6.355 0 50 JKAA CCOc1ccc(NC(=O)c2c(NC(=O)CN[C@H](C)c3ccccc3)sc3c2CCC3)cc1 55505505 TVGPBTBSPSWGTN-QGZVFWFLSA-N 463.603 5.177 0 50 JKAA Cc1ccc2c(c1)N(C(=O)CN1C(=O)[C@@H]3CCCC[C@H]3C1=O)C(C)(C)c1ssc(=S)c1-2 100112440 ATJBOEALDCIZSB-ZIAGYGMSSA-N 472.657 5.271 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1Cl 100450400 SDQQJNYUCIGCKY-RCYOKLDESA-N 481.979 5.974 0 50 JKAA O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 141271884 XPDNULZCMNWDGN-AREMUKBSSA-N 489.493 6.465 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)cc1OC 239433576 YAKKYWRBDHAIRM-NLFFAJNJSA-N 493.357 5.219 0 50 JKAA O=C(O)CCC(=O)N1N=C(c2cc(Cl)ccc2Cl)C[C@@H]1c1ccc(Br)cc1 241869027 STVGXIHRBYAVSP-QGZVFWFLSA-N 470.150 5.298 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C 254294894 QNCSSTYPDRITJP-DZAMTECZSA-N 491.760 8.648 0 50 JKAA CCN1/C(=C/C(=N)/C=C2\Sc3ccccc3N2CCCS(=O)(=O)O)Sc2ccccc21 334157714 UOPGUEGTEGFAKJ-XZFRVSPLSA-N 473.645 5.211 0 50 JKAA Cc1ccc2c(Cl)c(C(=O)NC[C@H](c3ccccc3Cl)c3c[nH]c4ccccc34)sc2c1 1857799211 RCSPFHAIERFKCO-LJQANCHMSA-N 479.432 7.560 0 50 JKAA C[C@H](NC(=O)C(=O)N1CCO[C@@H](c2ccccc2Cl)C1)c1ccc(Oc2ccccc2)c(F)c1 1875290140 ZTMOERZGGDYHEN-BXKMTCNYSA-N 482.939 5.049 0 50 JKAA O=C(CSc1cccs1)Nc1ccc(C(=O)N2CCC(Nc3ccccc3F)CC2)cc1 2325824331 YKERLZKITXISPL-UHFFFAOYSA-N 469.607 5.335 0 50 JKAA C[C@@H](C(=O)O[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1)c1cccc(C(F)(F)F)c1 2325852334 AGADLOFPQVAAEO-WAIKUNEKSA-N 485.458 5.139 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1cccc(Oc3ccccc3)c1)N(C(C)=O)c1ccccc1-2 683348 DZFDUSRGSUQPEF-DEOSSOPVSA-N 456.527 5.497 0 50 JKAA CCC(=O)N(CC[C@]1(c2ccc(F)cc2)CCOC(C)(C)C1)Cc1ccc(OC)c(OC)c1 797639 XFIOPVSJGOATFA-MHZLTWQESA-N 457.586 5.499 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1cccc(Br)c1 1074441 SWNDAIQMTINLNZ-UHFFFAOYSA-N 465.376 5.428 0 50 JKAA CCOc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)c2ccccc12 1078153 NUYDGKPRYZXXHU-UHFFFAOYSA-N 465.402 5.056 0 50 JKAA CC[C@H](C)c1ccc([C@@H](CC)NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 1118661 HOWHWLVGOWOWGV-HTAPYJJXSA-N 483.663 5.229 0 50 JKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4oc5ccccc5c4C)cc3)oc2cc1C 1178924 DGSWDLGGWVZXBN-UHFFFAOYSA-N 455.539 6.293 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccccc3c2=O)cc1 1245043 JCTRCLXZWHDPHW-UHFFFAOYSA-N 465.962 5.087 0 50 JKAA Cc1ccc2nc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OCc3ccccc3)sc2c1 1421970 MRINJNYNSJAOKE-QHCPKHFHSA-N 484.581 5.562 0 50 JKAA biogenic O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(F)cc1 2305187 WZZPSARDKJUBLY-UHFFFAOYSA-N 462.333 5.512 0 50 JKAA CCCOc1ccc(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1 2879949 KABVLOCJROKDGA-UHFFFAOYSA-N 452.308 5.693 0 50 JKAA O=C(Nc1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1)c1cccc(Br)c1 2898756 FRXOISZIMJRTRM-UHFFFAOYSA-N 454.711 6.072 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CCCCC2 2948300 RPJBSBKJWIBQIJ-UHFFFAOYSA-N 464.587 5.686 0 50 JKAA Cc1cccc(NC(=O)c2ccccc2O[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c1C 3000922 CPFYVONJFMHSNX-QHCPKHFHSA-N 478.592 6.229 0 50 JKAA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCc2ccco2)cc1 8827510 RMRLXZFVFXJCLN-UCQKPKSFSA-N 495.362 6.242 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2ccc(F)cc2)CC1 12333417 SHRNKNKEGGXVIV-XMMPIXPASA-N 454.973 5.668 0 50 JKAA O=C([C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc3ccccc3c2)C1)N1CCCC1 14539573 MWLKGPBAWAXKEX-PWUYWRBVSA-N 468.641 5.468 0 50 JKAA COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1Br 25583245 QMEIWQGMWVGANY-REWPJTCUSA-N 453.311 5.839 0 50 JKAA CC(=O)O[C@@H]1C(=O)C[C@]2(C)[C@@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 36371319 VNIAPRSUVBTROP-KXPTWXTNSA-N 484.765 7.855 0 50 JKAA Clc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100706715 ZGERWUJHOYIUBI-IRLDBZIGSA-N 474.185 6.998 0 50 JKAA CN[C@H]1CC[C@@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1 101549216 VFSUUTYAEQOIMW-YHBQERECSA-N 490.072 6.790 0 50 JKAA in-vitro S=C(NCc1ccccc1)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(Br)cc1 225782472 QYVUKJPYPUIXSF-QFIPXVFZSA-N 484.850 6.328 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C(C)(C)C)C2 241588444 PDFHRKNATJKENA-SBZFUYPRSA-N 479.661 6.547 0 50 JKAA CN1CCCC[C@H]1CCOc1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 241961268 UQUPHQTUZODOGA-MZBJOSPHSA-N 469.069 6.392 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[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 245255904 MIJYXULNPSFWEK-HZQRXPNDSA-N 456.711 7.234 0 50 JKAA biogenic CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 253499306 FASZIBYTQUHVDL-KCYBXKAUSA-N 497.720 6.332 0 50 JKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc(Br)cc3)C2=C1O 409415572 QMNRIVNPUJUJGG-HSZRJFAPSA-N 492.417 6.300 0 50 JKAA CC(C)(C)OC(=O)N[C@H](C[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)O 1857779771 JESHOPNUKKJKDQ-MHECFPHRSA-N 494.588 5.016 0 50 JKAA CC(C)(C)c1cccc([C@H](NC(=O)[C@@H]2COc3ccc(O)cc3O2)c2ccc(Cl)cc2)c1 1875343155 SBKFBASRSNELMS-BJKOFHAPSA-N 451.950 5.389 0 50 JKAA Cc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1 638201 ACXMFCPFCWFNLW-RPWUZVMVSA-N 471.358 5.562 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)cc1 646964 QSBKMZPDWLMHPH-MJGOQNOKSA-N 462.497 5.526 0 50 JKAA CC(C)c1cc(C(N)=O)c(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)s1 655545 OEZPFZQIEJQJLI-UHFFFAOYSA-N 473.392 5.564 0 50 JKAA CC(C)=CCC[C@]1(C)OC(=O)N(CCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)[C@@]1(C)O 718653 LTOPAERHQXTBEQ-VXKWHMMOSA-N 454.489 5.583 0 50 JKAA S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CC[C@@H](c2ccccc2)C1 1162885 TXTISRBWQJRWFQ-OAQYLSRUSA-N 488.620 5.940 0 50 JKAA COc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1Cl 1172378 SJRQWIPRZCTWMU-UHFFFAOYSA-N 472.994 5.306 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)cc4)ccc3o2)cc1OC 1212801 QTJICJCHOCNCNE-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2SC(=O)NC2=O)c2sccc12 1483899 HAAXAFNSRADSMK-HXUWFJFHSA-N 464.568 5.380 0 50 JKAA investigational O[C@@]1(c2ccc(-c3ccccc3)cc2)C[N+]2=C(CCCCC2)N1c1ccc(Br)cc1 1909510 JOCHDGGCUMGWTG-AREMUKBSSA-N 462.411 5.766 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(OCc4ccccc4F)ccc3c2=O)cc1OC 1915177 QRCAVZIASYDFDU-UHFFFAOYSA-N 474.406 6.214 0 50 JKAA biogenic COc1ccc(Cl)c(NC(=O)c2cc(-c3ccc(C)cc3)c3cc(OC)c(OC)cc3c2)c1 2677476 UXFZKWADKIURKK-UHFFFAOYSA-N 461.945 6.747 0 50 JKAA Cc1cccc(C(=O)N[C@H](NC(=S)Nc2cc(Cl)ccc2Cl)C(Cl)(Cl)Cl)c1 2706934 OQJADRBOSYVWME-OAHLLOKOSA-N 485.651 5.715 0 50 JKAA CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccccc1Cl 2841295 XLPCKDYQZPQMDG-UHFFFAOYSA-N 476.216 6.309 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OCc4ccccc4)c(C)oc3c3ccccc23)cc1 3368381 AEQQDMMSOXGPSX-UHFFFAOYSA-N 485.561 6.361 0 50 JKAA CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(Cl)cc3)cc12 8439920 KBOVGVJHOXWIEH-UHFFFAOYSA-N 498.944 5.002 0 50 JKAA Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 8589827 VGBFSXKEXQYJIG-UHFFFAOYSA-N 474.586 5.229 0 50 JKAA Cc1cc(C)c2c(NC(=O)c3ccccc3Cl)c(C(=O)NCc3ccc(Cl)cc3)sc2n1 8590723 KPLGXQHDRPSAES-UHFFFAOYSA-N 484.408 6.402 0 50 JKAA COCCCN(Cc1cc2ccc(C)cc2nc1-c1cccc(Cl)c1)C(=O)[C@H]1CCCO1 11785916 WTQSRTSOFORWJB-XMMPIXPASA-N 452.982 5.408 0 50 JKAA O=C(Nc1ccc(N2CCC(N[C@@H]3CCCc4ccccc43)CC2)cc1)c1ccc2c(c1)OCO2 12242891 DBMHSTXAMFXMKT-AREMUKBSSA-N 469.585 5.304 0 50 JKAA Cc1ccsc1C(=O)N(Cc1ccc(OCc2ccc3c(c2)OCO3)cc1)C[C@H]1CCCO1 12451980 PCKDBZFADGRKBU-JOCHJYFZSA-N 465.571 5.186 0 50 JKAA COc1ccc(-c2nc(-c3cc(Br)c(OC)cc3OC)[nH]c2-c2ccccc2)cc1 13534242 JOLVMCBZWZYHNJ-UHFFFAOYSA-N 465.347 6.199 0 50 JKAA Cn1nc(C2CC2)c2c(C(=O)Nc3cnn(Cc4ccc(Cl)c(Cl)c4)c3)cc(C3CC3)nc21 13960981 XZSWOOPCWIBCHD-UHFFFAOYSA-N 481.387 5.527 0 50 JKAA O=C(/C=C/c1ccccc1F)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 15067501 OAMSXBUKCODQRI-JHUUHBRDSA-N 464.544 5.764 0 50 JKAA CC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 100684570 DVEXRUJJXLNOLZ-BMEPFDOTSA-N 496.412 5.973 0 50 JKAA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)cc1 101894466 NFRWFUDOYNPGBS-RPQLRNILSA-N 489.571 5.652 0 50 JKAA COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccs2)[C@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1 227053068 XVOKGWXJRLXHDE-CETNWRRDSA-N 484.668 5.271 0 50 JKAA COc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)c2ccc(Br)o2)cc1OC 242100036 WDUJJNMTQYPMJS-QGZVFWFLSA-N 489.753 5.704 0 50 JKAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)c(OC)c1OC 888089866 LTAAJKPACZDCJK-HSZRJFAPSA-N 489.572 5.173 0 50 JKAA CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1775954858 QFRQQTTTZHFWDA-XMMPIXPASA-N 494.588 5.016 0 50 JKAA CN1C(=O)CC[C@H](C(=O)OCC[C@H]2CCCc3ccccc32)[C@H]1c1ccc(C(F)(F)F)cc1 1875342831 IXVJJQTYSLQSEO-RVSNTGDXSA-N 459.508 5.668 0 50 JKAA CCC(CC)N(C(=O)[C@@H](CC(F)(F)F)c1cccc(Cl)c1)[C@@H]1CCCc2cccnc21 1875346875 NZUJLMUIMVVRBF-LEWJYISDSA-N 452.948 6.866 0 50 JKAA COc1ccc(CN(C(=O)Nc2ncc([C@H]3CCCCO3)s2)[C@@H](C)C2CCC2)c(OC)c1 2325828310 DHLBOAPPEJLTDU-OXJNMPFZSA-N 459.612 5.625 0 50 JKAA C[C@@](NC(=O)Cc1c[nH]c2cccc(OCc3ccccc3)c12)(C(=O)O)c1ccc(C(F)(F)F)cc1 2325877533 SXSUKYFIFGBTBA-SANMLTNESA-N 496.485 5.424 0 50 JKAA COc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1 641114 ZWMIAUSVUPNSSL-UHFFFAOYSA-N 498.029 5.329 0 50 JKAA COc1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1NC(=O)c1cc2ccccc2o1 677997 GTKLZSJZQACZRA-UHFFFAOYSA-N 476.532 6.464 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)c4ccccc4)sc3n2)c(OC)c1 971483 PEQXGIVDKWVYBB-UHFFFAOYSA-N 458.461 5.813 0 50 JKAA COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 1057357 MPTLBMXSPRLVHI-UHFFFAOYSA-N 450.951 5.327 0 50 JKAA O=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1ccc(OCc2ccccc2)cc1 1057929 TXGXUFCWWRCWDO-UHFFFAOYSA-N 494.580 5.034 0 50 JKAA COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 1117311 HMIJVMUCOUQKOL-LBPRGKRZSA-N 467.900 5.944 0 50 JKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2ccccc2OC(F)(F)F)o1 1185570 XKIFBCIOCYCYKU-UHFFFAOYSA-N 465.387 6.301 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 1259196 FPHYPMNBXSCIGL-UHFFFAOYSA-N 499.514 5.534 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2o1 2052469 FAWRYFNKASOZES-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(CC(C)C)cc4)c(C)s3)c3ccccc3n2)o1 2111836 ZBOVDOYIFVWKLS-UHFFFAOYSA-N 481.621 7.686 0 50 JKAA O=C(Oc1ccc2ccccc2c1)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 2284784 MNKVYQCNGLGBIU-UHFFFAOYSA-N 488.768 7.690 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3cccc(OC)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2395945 WVNBSNBABNZZST-UHFFFAOYSA-N 487.625 6.224 0 50 JKAA CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c3cc(C)ccc3n2)cc1 2577109 MFYYTWXSHPPTMD-UHFFFAOYSA-N 485.583 7.479 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1C 2837062 REHXPKKGTVXKBB-UHFFFAOYSA-N 463.006 5.859 0 50 JKAA CCCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)c1 2865766 OXILXKBRXUDZIC-QHCPKHFHSA-N 453.510 5.081 0 50 JKAA COc1cc2c(-c3ccc(O)cc3)nc3c(c(-c4ccccc4)nn3-c3ccccc3)c2cc1OC 2869235 XXTIFWIPUZTMGF-UHFFFAOYSA-N 473.532 6.631 0 50 JKAA CC(C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C1=O 8396166 ZQLVYWDNAWFKMX-VCHYOVAHSA-N 493.354 5.050 0 50 JKAA O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc(C[S@@](=O)c2ccccc2Cl)o1 9115551 UQVGGCGMNQQKRF-UMSFTDKQSA-N 499.076 5.315 0 50 JKAA O=C(CCCCc1ccccc1)Nc1ccc(N2CCC(NCCOc3cccnc3)CC2)cc1 12038576 QTIYUQFZLHTSEC-UHFFFAOYSA-N 472.633 5.071 0 50 JKAA O=C(c1cccc(Cl)c1)N(Cc1ccc(OCc2cccc(F)c2)cc1)Cc1ccccn1 12152161 VETASBILRPTMGC-UHFFFAOYSA-N 460.936 6.296 0 50 JKAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@H](C)CC(C)C)cnc2n1CCc1ccccc1 14535167 PFVIWVDGUVGGGB-XXBNENTESA-N 492.620 5.030 0 50 JKAA Cc1cc(C)cc(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3Cc2ccccc2)c1 14542052 XQHIJSVRFXNCQP-UHFFFAOYSA-N 496.655 5.130 0 50 JKAA Fc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 19893322 KANOADBCFHCFJN-UNMCSNQZSA-N 492.175 7.137 0 50 JKAA Cc1ccc(C(=O)NCCCOc2cccc(CN3CCN(c4cccc(C)c4C)CC3)c2)cc1 55325668 IYJGHEROENUONA-UHFFFAOYSA-N 471.645 5.133 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)c5ccccc5n(CCC(C)C)c4=O)cc3)sc2c1 100658423 GEPBRHAJICOKRB-UHFFFAOYSA-N 497.620 6.591 0 50 JKAA CCOC(=O)CN1[C@H](c2ccccc2F)Nc2ccc(Br)cc2[C@H]1c1ccccc1 239274877 AVAMQMBCIMHVQX-DNQXCXABSA-N 469.354 5.667 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H]([C@@H]1C[C@H]3C(=CCCC3(C)C)C[C@@H]1C)Nc1ccccc1-2 239302823 FPKKCOFAXQYIMC-IYZVWZADSA-N 464.679 6.970 0 50 JKAA biogenic COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccc(OC)cc3OC)C2)c1 252500202 SOYYGJGVOURIHK-DEOSSOPVSA-N 480.948 5.366 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc(C(=O)O)cc1)CC(=O)O3 254824956 PXLRZTWYETUUBN-HRAATJIYSA-N 492.524 5.013 0 50 JKAA biogenic CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@@H]3C4=C[C@@]13CCCCCCCCC4)C2 257357571 OXQFYYLJPQMQQP-QGTKFOFDSA-N 463.666 5.932 0 50 JKAA Cc1cccc(Cn2c(=O)c(CN3CCN(c4ccccc4F)CC3)cc3ccc(C)cc32)c1 299795651 MFLWGJSJUYBNQQ-UHFFFAOYSA-N 455.577 5.128 0 50 JKAA Cc1cc(Oc2ccc(-c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)cc2)ccc1Cl 1857800620 KSTYMCJWKIFTRQ-UHFFFAOYSA-N 490.799 7.518 0 50 JKAA CN(C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)C1CCCCC1 1002795 TXPMSKNJEMNYIZ-WMZOPIPTSA-N 485.348 5.711 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1ccccc1F 1066821 JFCOJZZMMFQTMK-UHFFFAOYSA-N 477.403 5.721 0 50 JKAA O=C(NCc1cccc(Cl)c1)c1cc(-c2cccnc2)nc2ccc(Br)cc12 1073786 SRIRRBUJLGQDLV-UHFFFAOYSA-N 452.739 5.643 0 50 JKAA Cc1c(NC(=O)c2cccc(I)c2)cccc1-c1nc2ccccc2s1 2056954 QQHWFFIBMVPSHG-UHFFFAOYSA-N 470.335 6.129 0 50 JKAA CCC(C)(C)c1ccc(OCC(=O)Nc2cc(Cl)c(C)c(Cl)c2O)c(C(C)(C)CC)c1 2582034 RGIVHZWXUHEZIP-UHFFFAOYSA-N 466.449 7.400 0 50 JKAA COc1ccc(-c2cc(C(=O)NCCCOC(C)C)c3cc(Br)ccc3n2)cc1 2743406 PMMLBIBJVUYFKO-UHFFFAOYSA-N 457.368 5.218 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Br)c4)c3C)nc2c1 2978430 CSBCUVKJBQIEKO-UHFFFAOYSA-N 494.414 6.309 0 50 JKAA O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc(I)c1 2978936 DTWDXNNFJGEMKI-UHFFFAOYSA-N 499.786 5.195 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 2982054 AWPGZMGADLRTDG-UHFFFAOYSA-N 472.994 5.184 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 3130838 MMRGAGGCFMXWSP-HNNXBMFYSA-N 485.651 5.715 0 50 JKAA Cc1ccc(-c2csc3nc(C(=O)c4ccccc4Br)c(-c4ccc(C)cc4)n23)cc1 5297776 UDNDAQGYBKPXJO-UHFFFAOYSA-N 487.422 7.340 0 50 JKAA COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)c(CSc3ccccn3)c2)cc1 8665997 JEWMLDLMTPIHMQ-HHHXNRCGSA-N 483.593 6.162 0 50 JKAA COc1ccc(CCC(=O)Nc2ccc(-c3nc(CNC(=O)Cc4cccs4)c(C)o3)cc2)cc1 11869608 RIHKQGSPAPLNNF-UHFFFAOYSA-N 489.597 5.150 0 50 JKAA CCn1cc(CNC2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)cn1 12035648 JOPSSCCVVOUJMX-UHFFFAOYSA-N 459.638 5.013 0 50 JKAA COCCCN(Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3)C(=O)c1cccc(OC)c1 12098642 XDXIVXYEOQLQKI-UHFFFAOYSA-N 490.581 5.380 0 50 JKAA Cc1cccc(-c2nc3cc4c(cc3cc2CN(CCN(C)C)C(=O)CCn2ccc(C)n2)CCC4)c1 12242870 OIWLGZQYWQXMAE-UHFFFAOYSA-N 495.671 5.184 0 50 JKAA O=C(/C=C/c1cccs1)N(Cc1ccc(OCc2ccc(F)cc2)cc1)Cc1cccnc1 12247589 QMOPCZKVHPYEFW-BUHFOSPRSA-N 458.558 6.103 0 50 JKAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3cc(C)ccc3C)cnc2n1Cc1ccccc1 14540811 RPWBOXLTXGAIFS-UHFFFAOYSA-N 482.584 5.449 0 50 JKAA Clc1cccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)c1 14972222 QAORQMBAKLEVDN-XMMPIXPASA-N 483.081 5.631 0 50 JKAA COc1ccc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)cc1 14990222 WKMPKFCZXKWLME-XMMPIXPASA-N 450.586 5.902 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@@H]2CCCO2)cc1 14990231 LULFCFLEMRYVJQ-DEOSSOPVSA-N 471.644 5.048 0 50 JKAA Cc1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)cc1 15821961 OUHNXDOSAODABK-NTEUORMPSA-N 464.306 5.469 0 50 JKAA CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(CC)cc3)nc3c(C)c(Cl)ccc23)CC1 20212674 FAAXMTHUZNQNQB-UHFFFAOYSA-N 465.981 5.340 0 50 JKAA c1ccc([C@@H](NCc2cccc3ccccc23)[C@H](NCc2cccc3ccccc23)c2ccccc2)cc1 34581944 XANGKRYJCUWBHS-LQFQNGICSA-N 492.666 8.355 0 50 JKAA CC(C)(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1 141764274 KKLLWAUOZGXWDN-UHFFFAOYSA-N 459.225 7.979 0 50 JKAA COc1ccc(-n2c(CNC(=O)CCc3ccc(C)cc3)nnc2SCc2ccccc2)cc1 299764547 IZNZHGSPEHMJHR-UHFFFAOYSA-N 472.614 5.126 0 50 JKAA CO[C@@H]1CCC[C@]12CCCN(Cc1cc(-c3nc4ccccc4s3)ccc1OCC(=O)O)C2 1704298640 KFYZCEQDLHZNLH-ZEQKJWHPSA-N 466.603 5.208 0 50 JKAA Cc1cc(C(=O)N2CCN(C(=O)c3cc4ccccc4cc3F)C[C@@H]3CCCC[C@H]32)ccc1F 2325871720 WJDBXVQUBZOXGV-BKMJKUGQSA-N 462.540 5.583 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 671448 QXPLTVAEUPLTJT-UHFFFAOYSA-N 492.622 5.572 0 50 JKAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1c(OC)ccc2ccccc12 684342 SUTNEJSFIYBFCD-DEOSSOPVSA-N 458.543 5.257 0 50 JKAA COc1cc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)c(OC)cc1Cl 866670 QPTSRKZNBXZTDK-SUMWQHHRSA-N 486.903 5.528 0 50 JKAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1Cl)c1cc(C)cc(C)c1 1060445 CGLMRUNQEKDEHB-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3OC)C2)cc1OC 1077196 PIKUXTHGJPRFRL-QGZVFWFLSA-N 485.334 5.059 0 50 JKAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F 1157356 MWWASNQOIPAKKW-UHFFFAOYSA-N 471.312 5.106 0 50 JKAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccccc1I 1193278 SLDNPYDQJITZKU-UHFFFAOYSA-N 483.352 5.510 0 50 JKAA Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1 1798538 KUMCXMUTUXRYCS-UHFFFAOYSA-N 453.032 6.580 0 50 JKAA CCOc1ccc2c(c1)-c1c(sn(-c3ccc(Cl)c(C(F)(F)F)c3)c1=S)C(C)(C)N2 2269774 QDZNKVNCYBPWLP-UHFFFAOYSA-N 470.969 7.667 0 50 JKAA COc1ccccc1NC(=S)NC(=O)c1cc(-c2cccc(OCC(C)C)c2)nc2ccccc12 2783317 SWICMWYJJAQKNF-UHFFFAOYSA-N 485.609 6.072 0 50 JKAA C[C@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n1C 2842020 OALAFQAECOFUCV-NSHDSACASA-N 471.797 5.646 0 50 JKAA CCOC(=O)CCc1c(C)c2cc(Cl)c(OCC(=O)c3ccc(Cl)c(Cl)c3)cc2oc1=O 2858990 KBIYFSSATKJHOC-UHFFFAOYSA-N 497.758 5.819 0 50 JKAA CCOc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(F)cc2)ccc1O 2872362 IHNZBZUXJJAVPD-QFIPXVFZSA-N 465.864 5.440 0 50 JKAA 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)(C)[C@@H]3CC[C@]12C 8740122 PYXFVCFISTUSOO-HKUCOEKDSA-N 460.743 6.501 0 50 JKAA biogenic,in-vitro Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)NCc2ccco2)cc1 9215983 XZJBMUTWHNPOIC-UCQKPKSFSA-N 495.362 6.242 0 50 JKAA COCc1c(C(=O)N[C@@H]2CCCc3ccccc32)c(=O)cc(C)n1CCc1ccccc1Cl 12002171 QCAPXZYCOYOBSH-HSZRJFAPSA-N 464.993 5.007 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)[C@H](OC)c3ccccc3)CC2)c1 12150291 BLFPVRXZQAPLEC-MUUNZHRXSA-N 494.595 5.308 0 50 JKAA COc1cccc(/C=C/C2=NN(c3ccc(F)cc3)[C@@H](c3cccc(OC)c3OC)C2)c1OC 13590200 LQHBRJHVKPWTOO-RBNVVWFDSA-N 462.521 5.881 0 50 JKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NN[C@H](c2ccc(Br)cc2)C1 13633300 DYNSEPALXQHVBU-FQEVSTJZSA-N 478.777 6.050 0 50 JKAA Cn1c(COc2ccc(F)c(Cl)c2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1 14120323 RRUVALYVPDWBID-UHFFFAOYSA-N 490.969 5.331 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCc4cnn(Cc5ccccc5)c4)CC3)cc2)c(C)c1 15001976 QHGTUYKSYLMFNU-UHFFFAOYSA-N 493.655 5.559 0 50 JKAA COc1cc(NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1ccccc1Cl 16361720 UMOCUXLQBQRRIR-UHFFFAOYSA-N 452.982 6.146 0 50 JKAA O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C/c1ccc(-c2ccc(Br)cc2)o1 19913071 RLPSIPPQGUAGIH-LICLKQGHSA-N 463.114 6.360 0 50 JKAA COc1ccccc1CCC(=O)N(Cc1ccco1)Cc1cc2ccc(F)cc2nc1N(C)C 20599290 GPFXWTPMXKTRIZ-UHFFFAOYSA-N 461.537 5.203 0 50 JKAA Cc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(C)nc4)cc3)cc2)nc1 22015254 BLCPMBNSDGCHOO-UHFFFAOYSA-N 466.545 5.972 0 50 JKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccc(C(F)(F)F)c1)C2 55359135 QBISYQJJNJVUJI-UHFFFAOYSA-N 456.489 6.082 0 50 JKAA CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1 252346779 BNSKYFUGMLMCLM-ZFBALSMGSA-N 486.737 7.145 0 50 JKAA O=C(N[C@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 1857800321 WJAPJJGDBPPUTM-CQSZACIVSA-N 457.966 5.608 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-n2cncn2)c(Cl)c1 1875272793 VFBYYICCWKSNPJ-UHFFFAOYSA-N 462.941 6.050 0 50 JKAA O=C(NCc1ccc2c[nH]nc2c1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302390 NYVXQMYQCVLDQH-XMMPIXPASA-N 472.420 5.067 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3cc(Br)ccc3n2)o1 1074096 IYOYYUBHWDHZRW-UHFFFAOYSA-N 451.276 5.547 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 1142291 UTFGSDYXQSZBBZ-UHFFFAOYSA-N 471.022 5.349 0 50 JKAA O=S(=O)(c1ccccc1)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)c1ccccc1 1143148 XXXXUNMGBLAEHU-QFIPXVFZSA-N 456.567 5.051 0 50 JKAA aggregator CCOc1cc(C(=O)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc(OCC)c1OCC 1145942 PSQCIYCCYVAXSO-UHFFFAOYSA-N 474.561 5.486 0 50 JKAA CN(c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccccc1 1206294 VBSXKGYGICIZDJ-UHFFFAOYSA-N 468.884 5.436 0 50 JKAA Cc1cc(-c2ccc(NC(=O)CCc3ccccc3)c(C)c2)ccc1NC(=O)CCc1ccccc1 1794356 NEYDTEUNRFFJPZ-UHFFFAOYSA-N 476.620 7.113 0 50 JKAA COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 2125803 LHVOTBCQBLBMAB-YWTSFGPSSA-N 482.705 6.709 0 50 JKAA biogenic,in-vitro O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1)Nc1ccccc1 2341908 QLSYOCMPXUQLBC-UHFFFAOYSA-N 488.421 6.586 0 50 JKAA CCOc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 2377252 CCHMTUYTGZIPCY-UHFFFAOYSA-N 450.951 5.356 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4cccc(Cl)c4)c(C)s3)c3ccccc3n2)cc1C 2744172 MSHYIXBCFXJLHY-UHFFFAOYSA-N 484.024 7.856 0 50 JKAA O=C1OC(c2cccs2)=N/C1=C/c1cc(Cl)cc(Cl)c1OCCOc1ccccc1 2823310 JNIADINQZCTNSE-LDADJPATSA-N 460.338 5.857 0 50 JKAA COC(=O)c1ccc(Cl)c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1 2881341 NCXVDSGXUJBAEW-UHFFFAOYSA-N 481.883 5.333 0 50 JKAA Fc1cccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)c1 2882626 APMGWSOYQIEBHD-NRFANRHFSA-N 450.926 6.127 0 50 JKAA O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1c[nH]c2ccccc12 2884638 QGYYYWXIGKCTJY-UHFFFAOYSA-N 474.508 5.468 0 50 JKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(C)c(NC(=O)c2cc3ccccc3cc2OC)c1 2952320 BHIDGKGLMBEJNU-UHFFFAOYSA-N 490.559 6.823 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccccc1 2982508 BAFZDYXBJDEVGL-UHFFFAOYSA-N 499.333 5.226 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1 12151402 GOHAESZPVSVIMF-NDEPHWFRSA-N 496.611 5.214 0 50 JKAA O=C([C@@H](Cc1ccc(O)cc1)c1ccccc1)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 12456946 VQZZABCQEJZNFI-MHZLTWQESA-N 499.994 6.166 0 50 JKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccccc1I 13601794 WDJPBAPWNLAULF-UHFFFAOYSA-N 456.239 5.057 0 50 JKAA biogenic O=C(NCCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1)c1ccc(-c2ccccc2)cc1 16246870 KGPMOXFCFGHPTQ-UHFFFAOYSA-N 489.619 5.208 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3ccccc3)nc3ccc(Br)cc3c2=O)cc1 16447769 VERSKJVCUZJGFR-UHFFFAOYSA-N 481.371 5.132 0 50 JKAA Cc1csc([C@H](C)NC(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)n1 20204187 DMQIPPSIZQLVKE-KRWDZBQOSA-N 475.618 5.243 0 50 JKAA Fc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccc(Br)cc4[C@H]3C2)cc1 100720542 MBAZRWJZOYYHNU-IRLDBZIGSA-N 492.175 7.137 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccncc2)cc1OC 239297258 DUXHASAXTAZXLM-CVDCTZTESA-N 456.329 5.648 0 50 JKAA Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 245311368 ODIDMQZZPSHRFJ-SODQHWRNSA-N 496.632 5.645 0 50 JKAA CCC(=O)N(C)[C@H](Cc1cccc(C(F)(F)F)c1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1 299755704 DBMDOQCKQANLMR-XMMPIXPASA-N 490.566 5.184 0 50 JKAA O=C(Nc1nc(-c2cccc(Br)c2)cs1)c1ccc(F)c(Br)c1 323162324 SDNXZGCBIKVVNH-UHFFFAOYSA-N 456.134 5.727 0 50 JKAA CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc3ccccc3c2)on1)c1ccc(C(C)(C)C)cc1 1775975796 LLFUMFRTQUBBGB-HHHXNRCGSA-N 469.629 6.605 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccccc3)on2)cc1C 2050024847 CXSKURZSCJCJGE-UHFFFAOYSA-N 492.579 6.222 0 50 JKAA Cc1cccc(C(=O)c2c(NC(=O)c3ccc4c(c3)NC(=O)CC4)sc3c2CC[C@@H](C)C3)c1 2325862052 HROOTGGLROLRMM-MRXNPFEDSA-N 458.583 5.549 0 50 JKAA O=C(c1ccccc1)C1C(C(=O)c2ccccc2)C(C(=O)c2ccccc2)C1C(=O)c1ccccc1 639084 WPWOMCPQYJOCDP-UHFFFAOYSA-N 472.540 5.996 0 50 JKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)ccc1OC(=O)c1cccs1 666288 IPMCNTDIUWUODL-GFCCVEGCSA-N 452.557 5.066 0 50 JKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc(Br)cc1 1095594 NJDJLLBIZFEDFT-QHCPKHFHSA-N 470.750 5.110 0 50 JKAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2)cc1 1120211 MNGUYZSKVVXYSH-UHFFFAOYSA-N 468.575 5.027 0 50 JKAA CC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)cc1 1139047 QAOJASLTOZEUGT-UHFFFAOYSA-N 463.342 5.249 0 50 JKAA CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)nc(N)c23)CO1 1149642 QIGZGZMTSMIQOX-FQEVSTJZSA-N 478.437 5.252 0 50 JKAA O=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)Nc1ccc(Cl)cc1 1180284 RUDNZTZGNLKMCZ-UHFFFAOYSA-N 473.989 5.606 0 50 JKAA O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(-c2ccccc2)cc1 1183540 HKMOJNAXNZPFEP-UHFFFAOYSA-N 457.580 5.794 0 50 JKAA COc1cc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)ccc1OCc1ccc(Cl)cc1 1206822 MFRYXPDGCLKUMI-UHFFFAOYSA-N 485.927 6.383 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccc(Cl)cc2)cc1 1474768 DUKHPTRIZBIJTM-UHFFFAOYSA-N 479.005 5.944 0 50 JKAA CN(C)c1ccc([C@H](CC(=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 2079645 XOBDFCSXZOTBFC-QHCPKHFHSA-N 462.398 5.847 0 50 JKAA O=C(COC(=O)c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12)c1ccc(Cl)cc1 2228132 MRWDZOSHDIJBDM-UHFFFAOYSA-N 450.881 6.124 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc(Cl)c2Cl)sc(C)c1-c1ccc(C(C)(C)C)cc1 2749658 VAWCPNVWHPIORM-UHFFFAOYSA-N 490.452 7.757 0 50 JKAA Cc1sc2ncn3nc(-c4ccc(COc5ccc(Br)cc5Cl)o4)nc3c2c1C 2808254 BKFYNRVHMRFLIE-UHFFFAOYSA-N 489.782 6.211 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3)o1)Nc1ccccc1-2 2917121 HTBULXJPOFVNHT-JOCHJYFZSA-N 464.978 6.847 0 50 JKAA C[C@@H](NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2976812 XMNIRFBYSOUUAD-QGZVFWFLSA-N 477.413 5.062 0 50 JKAA O=C(O)c1cc(C(=O)O)cc(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(Cl)cc2)c1 4583877 QUSVDACMJIIECE-NRFANRHFSA-N 455.297 5.746 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)NC12CC3CC(CC(C3)C1)C2 6150210 ITIXRVJYSBAVBB-UHFFFAOYSA-N 491.682 5.113 0 50 JKAA COc1ccc(S(=O)(=O)c2c(Nc3cccc(Cl)c3)sc(C(=O)c3ccccc3)c2N)cc1 8611360 DOZJIXXDXQNBCC-UHFFFAOYSA-N 499.013 5.800 0 50 JKAA Cc1ccsc1[C@@H]1Cc2c(C(=O)NC3CC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 12034277 ZJYFAHPZVRTRQU-FQEVSTJZSA-N 457.020 5.451 0 50 JKAA O=C(NCc1nnc(SCc2ccncc2)n1Cc1ccccc1)C1(c2ccccc2)CCCCC1 12212172 DHKXURHHSVEVRN-UHFFFAOYSA-N 497.668 5.532 0 50 JKAA CCC[C@H](NC(=O)c1c(Br)c(C(F)(F)F)nn1C)C12CC3CC(CC(C3)C1)C2 13959399 WRZKXKGENKVBMM-DHMWACEASA-N 462.354 5.316 0 50 JKAA COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1c(OC)cccc1OC 16667538 ZLQYCTVLRGAJAZ-UHFFFAOYSA-N 475.328 5.524 0 50 JKAA CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 17445237 SHZRKSAOHDUPEZ-ILBGXUMGSA-N 479.374 6.099 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c3cc(Br)ccc3n2)cc1 18066841 LIDCKWLYKHSTIA-CALCHBBNSA-N 467.407 6.181 0 50 JKAA CC[C@@H]1CCc2c(sc(NC(=O)c3ccn(CC)n3)c2C(=O)Nc2ccc(Cl)cc2Cl)C1 20568525 RUEVUOOXUCXECY-CYBMUJFWSA-N 491.444 6.291 0 50 JKAA CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc3nc(C)sc3c2)c(C(C)(C)CC)c1 22204046 ZJEZLKKYCBGHLL-UHFFFAOYSA-N 466.691 7.778 0 50 JKAA COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C3c4ccccc4C(c4ccccc43)[C@@H]12 104282784 HYIZFZJBTACCLR-LXAHODSZSA-N 468.207 6.171 0 50 JKAA COc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C1=O 137882512 IXBALEIDQQGARE-FDFHNCONSA-N 469.324 5.053 0 50 JKAA COc1cccc2c1O[C@@H](c1ccc(OC(=O)c3ccccc3)cc1)N1N=C(c3ccc(C)o3)C[C@@H]21 170618968 WKUAZUKEJVIDSW-CUBQBAPOSA-N 480.520 6.058 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3Br)cc(O)c2C(=O)O1 254582603 XKWPCWBLKCZONH-KRWDZBQOSA-N 487.390 6.216 0 50 JKAA biogenic COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1Cl 1857799520 IJMAOIHGYRUIJQ-HXUWFJFHSA-N 490.003 5.902 0 50 JKAA O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1873766989 UWBKQJSDCHMHNG-UHFFFAOYSA-N 463.765 5.400 0 50 JKAA CCOC(=O)c1c(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)oc2ccccc12 1875338497 ZLBBFRKHTCEPJE-UHFFFAOYSA-N 478.932 5.727 0 50 JKAA CCN(CC)CCN(CCC(F)(F)F)c1nc(C(F)F)nc2ccc(Br)cc12 1875356926 SDGCDVLPXQCNCQ-UHFFFAOYSA-N 469.296 5.431 0 50 JKAA O=C1C[C@@H](C(=O)N[C@@H](CCc2ccccc2)c2ccccc2)c2cc(Br)ccc2N1 2325861214 IWCMEUBRSAHJKB-YADHBBJMSA-N 463.375 5.365 0 50 JKAA COc1ccc(C(=O)N[C@@H](CCc2ccc(F)c(F)c2)c2ccc(F)c(F)c2)cc1OC(F)F 2325873573 LXDLHKMMQDYLTE-FQEVSTJZSA-N 483.408 5.957 0 50 JKAA CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nc2c1 651672 QTURBHARUGXCJU-MRXNPFEDSA-N 460.530 6.286 0 50 JKAA CCn1cc([C@@H](C)NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c(C)n1 654018 HKVARLVUNBAURE-SNVBAGLBSA-N 482.919 5.146 0 50 JKAA COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1OC 865941 HLTPPEMTNFCFNA-NHYWBVRUSA-N 486.903 5.528 0 50 JKAA Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(Cl)cc2Cl)cc1 885166 ZZNJRDLYCZRDQA-UHFFFAOYSA-N 477.413 5.174 0 50 JKAA COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1C 1066291 HHQDEBNACZLAKP-UHFFFAOYSA-N 480.948 5.322 0 50 JKAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2)cc1 1111694 RMKZKNKNBNLBNJ-UHFFFAOYSA-N 456.567 5.739 0 50 JKAA COC(=O)C1=CN(C2CCCCC2)C=C(C(=O)OC)C1c1ccc(OCc2ccccc2)cc1 1120191 PELOOAGAHVLKAC-UHFFFAOYSA-N 461.558 5.111 0 50 JKAA CSc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 1139959 BIKZKIINUQRKMS-UHFFFAOYSA-N 461.008 5.204 0 50 JKAA O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccc3ccccc3c2)c1)c1ccccc1 1163397 CCCMOPKMVXINKX-UHFFFAOYSA-N 485.543 6.597 0 50 JKAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1 1173295 JKVYSYZDGVSTBX-UHFFFAOYSA-N 482.359 5.393 0 50 JKAA COc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)cc1Br 1209307 UAOLQJOAPOJHGK-UHFFFAOYSA-N 495.329 5.717 0 50 JKAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 1705783 ATDLRIIHZLZYDQ-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA CC(C)Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccc(C(C)C)cc3)c3ccccc3n2)cc1 2108125 XUPBSJKJHWUXLF-QFIPXVFZSA-N 450.626 7.715 0 50 JKAA Cc1cccc(-c2cc(C(=O)NCCc3cccc(Cl)c3)c3cc(Br)ccc3n2)c1 2735879 PMKUNXHTECYYFG-UHFFFAOYSA-N 479.805 6.599 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3ccc(Cl)cc3)n2)sc2c1CCCC2 2806315 OTMKBMYCVRLMSO-UHFFFAOYSA-N 488.034 5.645 0 50 JKAA Cc1cc2c(nc3s/c(=C\c4ccc(-c5ccc(F)cc5F)o4)c(=O)n32)c(Br)c1C 3005134 JPXAXPRPAGDDTA-NVMNQCDNSA-N 487.325 5.374 0 50 JKAA COCCN(Cc1cc2c(OC)ccc(OC)c2nc1-c1ccc(Cl)cc1)C(=O)c1cncs1 11782447 MVJDJMASURKPQN-UHFFFAOYSA-N 498.004 5.318 0 50 JKAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@H](c4nc(C)ncc4Cc4ccccc4)C3)cc2)n1 11813481 LEDVNRHKSPOOEV-MHZLTWQESA-N 479.628 5.257 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN12 13616675 DWJGTGPJMXPLQF-UWJYYQICSA-N 473.779 5.917 0 50 JKAA O=C(Nc1ccc(N2CCC(NCCCN3CCc4ccccc43)CC2)cc1)c1ccccc1F 14968590 HQYUXFKWPHGWFR-UHFFFAOYSA-N 472.608 5.089 0 50 JKAA C[C@H]1CN(C(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@@H](C(C)(C)C)C3)C[C@@H](C)O1 15822611 PZUWGYBAVJYEQB-OWCLPIDISA-N 460.665 5.462 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)c2ccccc2)cc1 16212754 QXRAMXJUYICGJB-CMTIAEDTSA-N 479.532 5.232 0 50 JKAA O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@H](NCc1cccc(C(F)(F)F)c1)CC3 19810375 OKLLPXYUQZFFHP-LJQANCHMSA-N 469.532 5.172 0 50 JKAA C[C@H]1CCc2c(sc(NC(=O)c3c(Cl)cnn3C)c2C(=O)Nc2cc(Cl)ccc2Cl)C1 20568534 VDAUQDAYJNZMNO-JTQLQIEISA-N 497.835 6.071 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[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 35566930 YKOPWPOFWMYZJZ-HMQTVNLESA-N 472.710 6.204 0 50 JKAA biogenic CCCC/C(=C(/c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1 95918072 XUVJWRMVZQWBPT-NVQSTNCTSA-N 455.642 7.319 0 50 JKAA COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6F)coc5c43)c(O)nc2c1 263586747 XNDKGGNHQGMROA-GOSISDBHSA-N 483.451 5.303 0 50 JKAA biogenic Cc1cc(=O)c(C2=Nc3ccccc3S[C@H](c3cc(Br)ccc3O)C2)c(O)o1 409414606 YDKIUKBWIGLLIQ-IBGZPJMESA-N 458.333 5.480 0 50 JKAA Cc1cc(C)n(-c2nc(Sc3ccccc3)c(S(=O)(=O)c3ccc(Cl)cc3)s2)n1 1857799796 CQRPDIKRGVWIAW-UHFFFAOYSA-N 462.021 5.583 0 50 JKAA COc1cc(OC)cc(C(=O)NCc2ccc([C@H](C)NC(=O)c3ccccc3-c3ccccc3)cc2)c1 1875304013 WRMSVHFKJACDKO-NRFANRHFSA-N 494.591 5.792 0 50 JKAA CCc1c(Cl)nc[nH]c1=NCC1(F)CCN(C(=O)[C@H](CC2CCCCC2)C(C)C)CC1 1875338016 LWTQBHYIEGGQJZ-HXUWFJFHSA-N 453.046 5.100 0 50 JKAA Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2Br)c1 724534 XIYRLKVNYGBBQK-UHFFFAOYSA-N 468.376 5.137 0 50 JKAA COc1ccc(CN(CC[C@H](c2ccc(OC)cc2)[C@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 892458 QDOVINBWSFFKBB-RPLLCQBOSA-N 491.628 6.318 0 50 JKAA Cc1ccccc1NC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1 939977 MSQMLOKAISUEAQ-UHFFFAOYSA-N 464.569 7.182 0 50 JKAA COc1ccccc1NCc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccccc1 997513 QMZWWNIOGIFLNA-UHFFFAOYSA-N 479.993 5.272 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2ccc(Br)cc2)C1 1049787 IECARVWIPNXCNL-GFCCVEGCSA-N 459.365 5.733 0 50 JKAA Cc1ccc2nc(O)c(C3=NN(C(=O)CCC(=O)O)[C@@H](c4ccco4)C3)c(-c3ccccc3)c2c1 1077320 UAPUFADEBJNDIG-OAQYLSRUSA-N 469.497 5.051 0 50 JKAA Cc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 1104010 KUIZBKFEUFKPFR-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc2ccccc2c1 1111065 NOVFMZKEUFJXRB-UHFFFAOYSA-N 488.590 5.595 0 50 JKAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)S(C)(=O)=O)cc1 1137744 QSXOMLGGDUQFSJ-UHFFFAOYSA-N 496.938 5.886 0 50 JKAA O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1138197 USTLPPILZSULDB-UHFFFAOYSA-N 494.975 6.127 0 50 JKAA CCc1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 1219147 QWZSKWKWFCJXHB-UHFFFAOYSA-N 463.386 5.390 0 50 JKAA C[C@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc2ccccc12)C(Cl)=C(Cl)Cl 1233729 OHSIWZBQJCXCKA-JQFCIGGWSA-N 452.765 6.178 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2cccnc2)cc1 1476628 AINGWVZINPVMOQ-UHFFFAOYSA-N 459.575 5.076 0 50 JKAA O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2564728 QNVHCYWPXIGFGN-JOCHJYFZSA-N 456.325 5.528 0 50 JKAA in-vitro CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1 2836211 UAHTXXPJZQRKCL-LLVKDONJSA-N 488.778 5.249 0 50 JKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cccc2c(Br)cccc12 2861355 DSCIQDNGBZVVFG-UHFFFAOYSA-N 459.368 7.131 0 50 JKAA CCOc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)cc3n2)cc1 2978825 ZOVRAZPNPCFKGD-UHFFFAOYSA-N 457.317 5.387 0 50 JKAA O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1sc2ccccc2c1Cl 6457483 CHLNYIPTEZCQJG-UHFFFAOYSA-N 482.030 6.072 0 50 JKAA CN(Cc1ccc(OCC[C@@H]2CCCCN2C(=O)c2ccc3c(c2)OCO3)cc1)Cc1cccs1 11783846 KMHRNUXWVGAOHK-QHCPKHFHSA-N 492.641 5.573 0 50 JKAA CC(=O)Nc1cc(C(=O)N[C@H](C)c2cccc3ccccc23)cc2ncn(CCc3ccccn3)c12 11881514 TYAGJUSBUOUSSF-LJQANCHMSA-N 477.568 5.277 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2ccc3c(c2)CCO3)CC1 12206429 PEGKUWWSSYZBEY-VWLOTQADSA-N 479.020 5.463 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(N3CCC(NCCn4ccc5ccccc54)CC3)cc2)cc1 12246881 FKUOBVIJXBCWAQ-UHFFFAOYSA-N 482.628 5.090 0 50 JKAA CCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2 12437257 RMONCBZDZRQCGQ-UHFFFAOYSA-N 477.649 5.327 0 50 JKAA biogenic CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2nc(-c3ccccc3)no2)CC1 15072513 TYIOZVUWKKUKSA-UHFFFAOYSA-N 473.495 5.143 0 50 JKAA COc1ccc(C2=N/C(=C\c3cc(Br)ccc3OCc3ccc(F)cc3)C(=O)O2)cc1 16247522 HAARWQLKJNIARM-BKUYFWCQSA-N 482.305 5.520 0 50 JKAA c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)s4)s3)cc2)cc1 39145698 SJNXLFCTPWBYSE-UHFFFAOYSA-N 470.662 10.145 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N[C@@H](C)c4ccccc4)c(Cl)c3N2)cc1 169619770 SNHDYHLIIMHQCQ-DOPJRALCSA-N 478.902 5.696 0 50 JKAA O=C(Oc1ccc(OCc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239305889 GEBAEBDHDKYYIA-FRZROCRGSA-N 491.543 5.042 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@H]4[C@@H](C[C@H]32)O[C@]2(CC[C@@H](C)CO2)[C@@H]4C)C1 253617649 CVKZWRTYHCDWTE-OTIJHFDCSA-N 472.666 5.544 0 50 JKAA in-vitro CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)C1CCN(c2ccc(O)nn2)CC1 888104775 MAXLPTLDHVQVQV-JPHFWNGBSA-N 490.692 5.349 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nnc(-c4ccccc4)s3)c3cnn(C(C)C)c3n2)cc1 1776002250 KSVHMNZYTQDGBC-UHFFFAOYSA-N 454.559 5.758 0 50 JKAA Cc1cc(Cl)c(Cl)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 1776004241 NMLAQHSLMVJUPD-UHFFFAOYSA-N 454.206 5.120 0 50 JKAA C[C@@H](CCC(=O)NCCc1ccccc1)[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 1857525596 MHVKIFFTUGYXIJ-KPCRGDLISA-N 495.748 5.752 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(-c3nnc(NC(=O)[C@@H]4C[C@@H]4c4cccs4)s3)o2)cc1 1857800957 UQLZCNHMZJNBQB-JKSUJKDBSA-N 465.556 5.446 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)C1CCC(n2cc(C3(c4ccc(F)cc4)CC3)nn2)CC1 1875343032 NRGDBGSCBBJNPZ-KIZYTOJPSA-N 466.645 5.805 0 50 JKAA Cc1nc2c(Cl)cccc2cc1-c1nc(Cc2ccncc2)nn1-c1ccccc1C(F)(F)F 1875348342 NVFRXGRGTDELNU-UHFFFAOYSA-N 479.893 6.449 0 50 JKAA CCc1[nH]c(-c2ccc(Cl)cc2)nc1C(=O)NCc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1 1875351861 LRPSGDQAUPCENR-UHFFFAOYSA-N 484.003 6.383 0 50 JKAA CC(C)(CNC(=O)c1cccc(-c2c(F)cccc2F)c1)Cn1cc(-c2cccc3cnccc23)nn1 2325852376 CKEIQEVMRBQNKZ-UHFFFAOYSA-N 497.549 5.895 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 714903 JOKVALZAIZKDHR-KSSFIOAISA-N 499.276 5.831 0 50 JKAA COc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)cc1Br 724152 QOKWVFORFJSWIE-UHFFFAOYSA-N 451.320 6.135 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 1116920 CCLOWHSPOLDXCS-NSHDSACASA-N 462.720 6.256 0 50 JKAA CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(CCc2ccccc2)n1CC 1128927 OGLBUJWRJAXQRM-UHFFFAOYSA-N 487.467 5.447 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c(C)c1 1474842 QEGGZAMCRYZOPI-UHFFFAOYSA-N 494.418 5.439 0 50 JKAA CCCCOC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 2027936 WNBROYDSJOOPSX-CVQXOBEKSA-N 451.522 5.040 0 50 JKAA COc1ccc(-c2c(C)c3c(n2Cc2ccccc2)[C@@H](c2ccccc2)Oc2ccccc2-3)cc1 2060031 XWHDWYODDGKSNP-JGCGQSQUSA-N 457.573 7.669 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 2081454 GNOZMAUFWCQMFV-VIFPVBQESA-N 462.185 6.830 0 50 JKAA COC(=O)c1c(NC(=O)COc2ccccc2Cl)sc2c1CC[C@@H](c1ccccc1)C2 2088901 PQFHHYHBLYHYCY-MRXNPFEDSA-N 455.963 5.478 0 50 JKAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1c(OCC)ccc2ccccc12 2089975 QYNWNIBACULSCY-UHFFFAOYSA-N 463.530 6.535 0 50 JKAA Oc1ccc(Cl)c([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)c1 2094404 GDLSPAFAAZZZTH-OAQYLSRUSA-N 466.925 5.832 0 50 JKAA CCOC(=O)c1cc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)cc(C(=O)OCC)c1 2105083 BUUYZZJTWYNIOI-UHFFFAOYSA-N 496.563 6.124 0 50 JKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCc1ccc(F)cc1 2124708 FQEKLHXTYFWKGS-UHFFFAOYSA-N 470.953 5.911 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nc3ccccc3c2=O)cc1 2225367 UMRXIAJDUDLQRZ-UHFFFAOYSA-N 477.589 6.092 0 50 JKAA O=C(c1ccccc1)[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1 2822790 FLWRCSSKYQIJHJ-HSZRJFAPSA-N 460.946 5.498 0 50 JKAA COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1Br 3002520 PIZCLYYHBWQDEB-UHFFFAOYSA-N 473.779 6.640 0 50 JKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)cc2)cc1 7059976 LOEIAEPMGGHYQY-LOSJGSFVSA-N 472.932 5.161 0 50 JKAA Cc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 8426612 UPONNKFDDUBNBI-JTHBVZDNSA-N 453.767 6.653 0 50 JKAA C[C@@H](C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3 8442892 HROHEPWNQKYUPD-SFHVURJKSA-N 489.527 5.016 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccnc3)c2C(=O)Nc2ccccc2Cl)C1 9995002 CDBRCKSLNBHXET-INIZCTEOSA-N 468.022 6.452 0 50 JKAA COC[C@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 12154579 OXWOBTWZZVQDGP-ZSEKCTLFSA-N 475.035 5.015 0 50 JKAA O=C(Cc1ccc(Cl)cc1)N1CCC(n2c([C@@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 12217778 WIMOFZMVRVYJHM-QFIPXVFZSA-N 491.941 5.966 0 50 JKAA COc1ccc(Cc2nc3ccccc3n2C2CCN(C(=O)c3cccc(N(C)C)c3)CC2)cc1 12246042 FEKJFCADAAJVFD-UHFFFAOYSA-N 468.601 5.179 0 50 JKAA COc1cc(CNCc2cc3cc(C)ccc3nc2OCc2cccc(F)c2)cc(OC)c1OC 12338122 WEWJFDICBVHDML-UHFFFAOYSA-N 476.548 5.577 0 50 JKAA Cn1c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc5ccccc45)nc23)nc2ccccc21 13959213 XJMHRSWRRLEONU-UHFFFAOYSA-N 486.457 5.707 0 50 JKAA O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(c2cccc(Cl)c2)CC1 20534489 RSLKBARHDHBGRJ-UHFFFAOYSA-N 463.368 5.566 0 50 JKAA O=Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 22054569 XQPZOUAAXRXPAM-UHFFFAOYSA-N 473.891 6.817 0 50 JKAA in-vitro COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O 230477930 ZBOYJODMIAUJHH-SANMLTNESA-N 475.585 5.697 0 50 JKAA CCc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4ccc(Br)cc4[C@H]3C2)cc1 245309651 DUGKMAKMHUMURC-GJZUVCINSA-N 493.401 6.271 0 50 JKAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3ccc(Cl)cc3)C2)cc1OC 253426640 HYVWGNLSAZNERP-OAQYLSRUSA-N 470.978 5.206 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)C1(C)C 256602948 UMRPOGLIBDXFNK-WQIVECDGSA-N 468.766 8.740 0 50 JKAA biogenic,in-vitro Cc1nc(NC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3C)cc(-c2ccc(F)cc2)n1 1776004147 HDXIANQNRKROHK-UHFFFAOYSA-N 458.522 5.162 0 50 JKAA CCCC(=O)Nc1cccc(CN=c2ccc(C(=O)N3CCCc4cc(OC(C)C)ccc43)c[nH]2)c1 1875361230 UNADJBMFLYPWJR-UHFFFAOYSA-N 486.616 5.234 0 50 JKAA COc1ccc([C@H]2[C@@H](C(=O)NCc3ccc(C(C)=O)cc3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873323 CZVBDMXUFCXCIA-XCZPVHLTSA-N 470.569 5.007 0 50 JKAA C[C@H](CC(=O)Nc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cccc(F)c1 2325878038 CEYSLUHDJDJUND-OAHLLOKOSA-N 459.443 6.621 0 50 JKAA COC(=O)[C@@H](Cc1ccccc1F)c1cc(=O)oc2cc(OCc3ccccc3F)ccc12 634088 HKONNRZPPNFUAE-NRFANRHFSA-N 450.437 5.150 0 50 JKAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2)N2N=CNC2=N3)cc1OC 637995 RYLBXYSQGBFZHB-RPBOFIJWSA-N 472.932 5.161 0 50 JKAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 714396 UJVIAMHWTNAOBG-LIKPIUCQSA-N 453.847 5.755 0 50 JKAA O=C(Cc1ccccc1)Nc1ccc(-c2nc3cc(NC(=O)Cc4ccccc4)ccc3o2)cc1 826915 UHCHIZKLDGKJTN-UHFFFAOYSA-N 461.521 5.857 0 50 JKAA C[C@@H](C(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)N1C(=O)c2ccccc2C1=O 991744 IAAWKHLYOMZBBT-ZDUSSCGKSA-N 455.297 5.409 0 50 JKAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1 1064591 NLWJSYSAOGEHMI-UHFFFAOYSA-N 459.343 6.036 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 1169228 TYLLNEAVPNSAPP-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1cccc(Br)c1 1169952 YRTRHZNOBSONSC-UHFFFAOYSA-N 487.766 5.433 0 50 JKAA Cc1cccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 1176503 UEFXFVJYNYSDGY-UHFFFAOYSA-N 463.386 5.131 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(F)cc4F)c(Cl)c3n2)cc1 1212247 UPBVMQJCXCQPHL-UHFFFAOYSA-N 482.796 5.608 0 50 JKAA CCc1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc2c1Cl 1217132 KJPKQDRRHTZSKP-UHFFFAOYSA-N 474.870 5.892 0 50 JKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)c3ccccc3n2)cc1 2317455 RPYUPOAGUFDEDG-UHFFFAOYSA-N 450.321 6.557 0 50 JKAA CCOC(=O)c1ccccc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 2737240 UABVDWYDNSDDNF-UHFFFAOYSA-N 475.342 6.093 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3Br)c3ccccc3n2)c(OC)c1 2794983 FJEYWXBVXJDNLM-UHFFFAOYSA-N 477.358 6.242 0 50 JKAA Brc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 2977617 DBKWADCNALHSAW-NRFANRHFSA-N 477.387 6.097 0 50 JKAA CCN(CC)c1ccc2c(c1)Oc1ccc(Nc3ccccc3Cl)cc1[C@@]21OC(=O)c2ccccc21 3879157 LRQZDCOOTPXRKM-PMERELPUSA-N 496.994 7.498 0 50 JKAA CSc1ccccc1NC(=O)c1cc(-c2ccccn2)nc2ccc(Br)cc12 6427496 JRXPPOPLAOIWDM-UHFFFAOYSA-N 450.361 6.034 0 50 JKAA O=C(NC1CCCCC1)c1c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)sc2c1CCC2 6457490 CLDHVNWXYRPYDA-UHFFFAOYSA-N 496.636 6.162 0 50 JKAA Cc1nc([C@@H](C)NCc2cc3cc4c(cc3n(Cc3cccc(C(F)(F)F)c3)c2=O)CCC4)cs1 11910911 PLMGGKAPHUXPTC-MRXNPFEDSA-N 497.586 6.173 0 50 JKAA COc1ccccc1CCNC1CCN(c2ccc(NC(=O)c3ccc(C)cc3C)cc2)CC1 12181684 JALYWVHBOCUUML-UHFFFAOYSA-N 457.618 5.365 0 50 JKAA CCCCN(CCCC)C(=S)SC(SC(=S)N(CCCC)CCCC)c1ccccc1 15770003 NKTYKQJYQZJVTD-UHFFFAOYSA-N 498.893 8.526 0 50 JKAA C[C@@H]1CN(C(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@H](C(C)(C)C)C3)C[C@@H](C)O1 15822603 PZUWGYBAVJYEQB-OAGGEKHMSA-N 460.665 5.462 0 50 JKAA Cc1cc(Cl)c(OCCOCCOc2cccc3ccc(C)nc23)c(Br)c1 16247190 UKCHZNCZFXITDK-UHFFFAOYSA-N 450.760 5.742 0 50 JKAA Cc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)c(Cl)c2)N3)no1 18210537 DPIJVWCWHVKMND-TZMCWYRMSA-N 460.243 5.399 0 50 JKAA O=C(Nc1ccc(Br)cn1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 20533836 NFFVZTXRDQQFII-UHFFFAOYSA-N 473.157 6.618 0 50 JKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(-n4nc(C(F)(F)F)cc4C4CC4)cc3)sc21 20617071 VTHOULHKCFBBGL-UHFFFAOYSA-N 499.440 5.988 0 50 JKAA O=C(O)c1ccc2c(c1)C(=O)OC21c2ccc3cc(O)ccc3c2Oc2c1ccc1cc(O)ccc21 71769103 YBLABNVFNMZBGY-UHFFFAOYSA-N 476.440 5.670 0 50 JKAA CCn1c2ccccc2c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c21 169815845 BRNWEVXTDZZEPB-UHFFFAOYSA-N 453.661 5.192 0 50 JKAA CN(C)c1ccc(C2=NN(C(=O)/C=C/c3ccccc3)[C@H](c3cccc(Br)c3)C2)cc1 170615297 UVMNGBQSFWOCCN-CVYRBCPQSA-N 474.402 5.906 0 50 JKAA Cc1ccc([C@@H](NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)c2ccccc2)c(C)c1 205981221 SHMBIDOWYJZWLB-LJAQVGFWSA-N 454.570 5.936 0 50 JKAA C[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C(=O)Nc1ccc(Cl)cc1Cl 221949591 DMVRUSSWTGALCL-VPKRNGSRSA-N 475.210 5.598 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)C1(C)C 256602002 UDXDFWBZZQHDRO-MPTATQSLSA-N 468.766 8.596 0 50 JKAA endogenous,in-man COC(=O)c1nc(NC(=O)C[C@@H](c2ccsc2)n2cccc2)sc1CCc1ccccc1 263588214 QLRVQNHGCCXEKH-IBGZPJMESA-N 465.600 5.196 0 50 JKAA CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@@H]2O[C@@H]2[C@@H]2[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 263615142 ATQBPBZOVWXRTA-PJYRFHGYSA-N 468.678 6.104 0 50 JKAA COc1cc(C(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)cc(OC)c1OC 888090533 GRFNYGAVBZPDHO-BHBSRLOASA-N 479.661 6.276 0 50 JKAA COc1cccc([C@]2(C)CCN(C(=O)c3cc4c(C)nn(-c5ccccc5Cl)c4s3)C2)c1 1776002929 MTRJLUPXAQHFSC-RUZDIDTESA-N 466.006 5.861 0 50 JKAA COc1ccc(NC(=O)[C@@H](SC2CCC(c3ccccc3)CC2)c2ccccc2)cc1Cl 1875318810 VKZODUHRIKZRRF-CQEMHVLCSA-N 466.046 7.488 0 50 JKAA O[C@H](CNCc1ccc(-n2cnc3ccccc32)cc1Cl)COc1ccc(Cl)cc1F 2325872733 KXTMQYGAVLFYAP-GOSISDBHSA-N 460.336 5.001 0 50 JKAA CC(=O)N(C)c1ccc(NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)cc1 689080 AVYIQAZAFPPJMR-UHFFFAOYSA-N 453.542 5.924 0 50 JKAA COc1cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)c(OC)cc1Cl 706261 CQZFAGLRSNBLOJ-UHFFFAOYSA-N 494.038 5.399 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1ccccc1OCc1ccccc1)N(C(C)=O)c1ccccc1-2 1168987 UBWFKNVHVGUTEH-VWLOTQADSA-N 470.554 5.284 0 50 JKAA S=C(Nc1ccccc1)Nc1ccccc1-c1ccccc1NC(=S)Nc1ccccc1 1173705 WAWYYDUHARFHSJ-UHFFFAOYSA-N 454.624 6.971 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1Br 1174781 FLYMWGXZPUGRJD-UHFFFAOYSA-N 498.402 5.227 0 50 JKAA O=C(Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1)c1cccc(Cl)c1 1204074 WHQLCQPSUUGGRG-UHFFFAOYSA-N 464.146 6.261 0 50 JKAA COc1cccc(/C=C2\SC(=O)N(CCC(=O)N3c4ccccc4Sc4ccccc43)C2=O)c1 1252658 HANQYPCROPFXLW-KQWNVCNZSA-N 488.590 5.951 0 50 JKAA O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc2c1)c1ccccc1F 1777195 MTNKVUKCXAHULK-UHFFFAOYSA-N 497.227 7.144 0 50 JKAA O=C(Oc1cccc2ccccc12)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2079413 FGJVAOLCZHESNT-UHFFFAOYSA-N 454.323 7.037 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)c2csc3c2CC[C@@H](C)C3)sc2c1CC[C@@H](c1ccccc1)C2 2105078 NZYBNHISLIRTBE-IEBWSBKVSA-N 493.694 7.024 0 50 JKAA COc1cccc(-c2cc(C(=O)N[C@@H](C)c3cccc(OC)c3)c3cc(Br)ccc3n2)c1 2108395 KEHUJHGOYDPQIZ-INIZCTEOSA-N 491.385 6.173 0 50 JKAA C[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)Nc2ccccc2Cl)C1 2186017 YRKUVFKAPRGKKM-ZDUSSCGKSA-N 459.398 6.684 0 50 JKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)c(OC)cc2OC)cc1 2753344 NRXUXQLUSNSJFU-UHFFFAOYSA-N 479.573 5.085 0 50 JKAA biogenic COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccccc1OCc1ccccc1 2805625 UXEBZLUQTQQGFH-UHFFFAOYSA-N 487.527 5.118 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(OC)cc2)cc1 2835273 LUURZVVILAPWIK-UHFFFAOYSA-N 452.894 5.030 0 50 JKAA CC(=O)N[C@H](c1ccc(Cl)cc1)c1c(OC(=O)COc2ccccc2)ccc2ccccc12 2870150 CPZKLFLRHNTNSP-HHHXNRCGSA-N 459.929 5.703 0 50 JKAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCOc1ccc(C)cc1 2987057 WJACJTZAJPHMEZ-JCMHNJIXSA-N 463.917 5.459 0 50 JKAA O=C1OC(c2cccc(Br)c2)=N/C1=C\c1cccc(OC(=O)c2ccccc2F)c1 2993014 BNERFWYBVPYHLH-NDENLUEZSA-N 466.262 5.152 0 50 JKAA CCOc1ccc(C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(F)cc2F)cc1 3001035 QWYFZODZZGGYBO-UHFFFAOYSA-N 478.495 5.087 0 50 JKAA O=C(c1ccccc1)[C@@H](CCCC[C@H](CN1CCCCC1)C(=O)c1ccccc1)CN1CCCCC1 8838226 BOKKZTAFOPRWIE-RNPORBBMSA-N 488.716 6.517 0 50 JKAA CCn1nc(C)c(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccco3)C3CC3)CC2)c1C 11782868 NESOUMTYNUXVCX-MHZLTWQESA-N 474.649 5.241 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(OC)c2OC)cc1 12195775 DTBBEASNBQWAEZ-QFQXNSOFSA-N 480.948 5.617 0 50 JKAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NCc3scnc3-c3ccccc3)CC2)cc1 12243910 ZHTRFSNEDWMDOK-UHFFFAOYSA-N 498.652 5.586 0 50 JKAA CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1 12381524 MJFLCVQQBKZQJD-LJQANCHMSA-N 458.356 5.005 0 50 JKAA biogenic Cc1cc(=O)c(C(=O)NCCC(C)C)c2n1-c1ccccc1S[C@@H](c1ccc3c(c1)OCO3)C2 14973440 ACIPDHOKGNJZEN-RUZDIDTESA-N 476.598 5.040 0 50 JKAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)Nc5ccc(F)c(F)c5)cc4c3)CC2)o1 14981764 DWOFELNNDHUISR-UHFFFAOYSA-N 466.484 5.348 0 50 JKAA Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc(Cl)cc3)C2)c(=O)o1 15636304 FHKJSQOUEINKFV-LJQANCHMSA-N 465.880 6.684 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CSc1nc(O)cc(CSc2ccc(Cl)cc2)n1 17028910 LXSXQXVAMCCNOD-UHFFFAOYSA-N 466.415 5.821 0 50 JKAA O=C(N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 19912396 XXZZVMYVSGONEA-OAQYLSRUSA-N 468.211 6.397 0 50 JKAA Cc1ccc(-c2cc(C(F)F)nc3sc4c(=O)[nH]c(-c5ccc(OC(F)F)cc5)nc4c23)cc1 20602360 KIYVSLBBOGHQDT-UHFFFAOYSA-N 485.462 6.714 0 50 JKAA COc1ccccc1-c1cc(C(F)(F)F)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2n1 20615178 OXNNQNYXZFDQJO-UHFFFAOYSA-N 459.449 5.146 0 50 JKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c1 20617729 HLZJSJAQOLDZSD-UHFFFAOYSA-N 464.953 5.638 0 50 JKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 36371705 JBNKMIVUWXRCOY-BKHJQSJFSA-N 484.765 8.119 0 50 JKAA CCCc1c(OCCCCOc2ccc(Sc3ccccc3C(=O)O)cc2)ccc(C(C)=O)c1O 45068692 OAVHJWRNGPMMIL-UHFFFAOYSA-N 494.609 6.635 0 50 JKAA CN(C(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(OCCCN3CCOCC3)cc2)CC1 239352505 ACKGITYGRPTXTR-OKDASEJXSA-N 471.041 5.240 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 253388548 XFGCWXJSPYRAAG-LUNHFBLSSA-N 484.765 7.808 0 50 JKAA biogenic O=C(O)[C@@H]1CS[C@H](c2ccc(Cl)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241110 XVEZWZLMMJTQKY-GHTZIAJQSA-N 471.987 5.851 0 50 JKAA CC(C)(C)OC(=O)NCc1cc(C(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)co1 1875352443 HMEUXYUOJOOEGH-UHFFFAOYSA-N 458.967 6.361 0 50 JKAA Cc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 628506 CSXILNLNUMESAG-UHFFFAOYSA-N 461.612 5.284 0 50 JKAA COc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(OC)c(OC)c3)c(C)nc2C)cc1OC 645008 OZZGUFAJVBKQJW-UHFFFAOYSA-N 495.536 5.021 0 50 JKAA O=S(=O)(c1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1)N1CCCC1 705657 IKJLVVRSZCFTDB-UHFFFAOYSA-N 453.511 5.357 0 50 JKAA C[C@@]12C(=O)N(c3ccc(C(=O)N4CCCCC4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1112031 OABSEMLLYJWZDC-DHKVPIRJSA-N 476.576 5.099 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2ccncc2)cc1 1300138 UPEJCJROUBYJMT-UHFFFAOYSA-N 470.385 5.675 0 50 JKAA Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c(C)c1 1476579 XXMQFJBQBYGGOZ-UHFFFAOYSA-N 463.994 5.639 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CC[C@H](C(C)(C)C)C2 1946419 VPTMXKYVYUGKKZ-NRFANRHFSA-N 461.627 6.995 0 50 JKAA O=C(COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)c1ccc(F)cc1 2079238 YXDIMLZVABGFRE-UHFFFAOYSA-N 464.290 5.843 0 50 JKAA COc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)cc1 2188936 VFUYSEBJRMYFPO-UHFFFAOYSA-N 452.377 5.998 0 50 JKAA COc1ccccc1OC(=O)N[C@]1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1 2689706 AIGMDWCTULVKHE-HXUWFJFHSA-N 460.741 5.577 0 50 JKAA O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Oc1ccc(-c2ccccc2)cc1 2836849 UIIBCLVGPYISOA-NPYONTDKSA-N 499.566 5.541 0 50 JKAA CSc1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 2882272 CISODKHKZZLHMS-UHFFFAOYSA-N 461.008 5.204 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccccc1Cl 2971957 HKBFLYFSAJLFDV-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA CCOc1ccc(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)c3c2N)cc1 8440520 IDSQVLKTPSWDKR-UHFFFAOYSA-N 491.922 6.869 0 50 JKAA CCCCN(CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cc12 8651782 YUZOLQMLSSEUPF-XMMPIXPASA-N 479.879 7.798 0 50 JKAA CC(C)(c1ccccc1)c1ccc(OCc2nnc(NC(=O)Nc3ccccc3F)s2)cc1 8738560 XAXGVUFTDZUUGL-UHFFFAOYSA-N 462.550 6.226 0 50 JKAA COc1ccc([C@H]2Nc3ccc(Br)cc3[C@@H](c3ccccc3)N2CC(=O)O)cc1 8892472 YKYQAINIKBCLTM-PKTZIBPZSA-N 453.336 5.058 0 50 JKAA O=C(c1ccc2cc[nH]c2c1)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 11841955 FQASLYFXRJBXHV-UHFFFAOYSA-N 459.553 5.707 0 50 JKAA COc1ccc(-c2nc3cc(F)ccc3cc2CN(C(=O)CCn2ccc(C)n2)C2CC2)cc1 11913037 WATYNAHRIHYUQQ-UHFFFAOYSA-N 458.537 5.136 0 50 JKAA CN1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(Cc2ccccn2)C3)C1 11913231 MANLPYFXMNAXPQ-NRFANRHFSA-N 478.036 5.517 0 50 JKAA CC[C@@H](Nc1ncnc2sc(C(=O)N(C)CCc3ccccn3)c(C)c12)c1cccs1 12218273 JTBKOQASKWFQBA-QGZVFWFLSA-N 451.621 5.334 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 13320438 KQXSVGATHLRKCV-UHFFFAOYSA-N 466.718 6.015 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1Cl 13839310 UAXNOVJAPNONKA-UHFFFAOYSA-N 471.738 6.480 0 50 JKAA C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@H]1C/C(=C/c1ccc(-c3cccc(Cl)c3)o1)C2=O 13881952 KRKZQUNPYMHJMV-IYJHQWHVSA-N 463.061 8.595 0 50 JKAA O=C(Nc1ccc(F)c(F)c1)c1cc2cc(C3(O)CCN(Cc4cccs4)CC3)ccc2o1 14991765 HABDQSAOTDBVAQ-UHFFFAOYSA-N 468.525 5.508 0 50 JKAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2cc3ccccc3[nH]2)CC1 14992294 UAPNIAVCNXLZDN-LJAQVGFWSA-N 473.640 5.304 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc(SC)cc3)CC2)N(C)C(=O)c2ccco2)c1 15003651 MDMCCYMUSLWEGA-VWLOTQADSA-N 492.641 5.246 0 50 JKAA O=C1Nc2ccc(Br)cc2/C1=C1\SC(=O)N(c2cccc(Cl)c2)C1=S 15724354 XWTKNRPOJNOFQK-BUHFOSPRSA-N 451.754 5.467 0 50 JKAA Cc1cccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)c1 15768329 FKUBPWYUZMCEDC-JLHYYAGUSA-N 464.306 5.469 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCc1c(F)cccc1F)CC3 19839524 QEOVDUPULCTXBV-GOSISDBHSA-N 465.569 5.016 0 50 JKAA O=C(/C=C/c1ccccc1F)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 20494445 ANKNYWVXGORTKP-VMPITWQZSA-N 463.361 5.345 0 50 JKAA O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 20522479 HGNKPMCVRMVSIK-UHFFFAOYSA-N 456.977 5.345 0 50 JKAA CCCNC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccc([N+](=O)[O-])c1)CCC2 211085026 SLTVTELTAWPTRI-BYFYWULKSA-N 473.529 5.091 0 50 JKAA COc1cccc([C@H]2CC(c3ccco3)=NN2C(=O)c2onc(-c3ccccc3Cl)c2C)c1 225781442 NCBYHCBELCWFIH-OAQYLSRUSA-N 461.905 5.897 0 50 JKAA C[C@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1)C(=O)c1ccccc1 239174236 POUUQZGFKYJEAO-BGSSVWNTSA-N 493.559 5.044 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 239358366 NDBVXOCSBHDYIO-QPPBQGQZSA-N 497.776 5.864 0 50 JKAA O=C(c1ccc(Br)cc1)[C@@H]1[C@H](c2ccccc2)[C@]12C(=O)c1cccc3cccc2c13 247951095 SONHMVPVNIZQRC-DPZBCOQUSA-N 453.335 6.333 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@](C)(C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 253499566 JVOPMXCHSMZBAS-XRAWAAQVSA-N 469.710 6.152 0 50 JKAA biogenic Cc1ccc2c(Cl)c(C(=O)Nc3c(C(=O)Nc4ccccc4)oc4ccccc34)sc2c1 1775976647 OIWRMCAAGRMPQI-UHFFFAOYSA-N 460.942 7.114 0 50 JKAA Cc1cc(I)cc(NC(=O)NCc2ccnc(Oc3ccccc3F)c2)c1 1875336248 APURCWQAADHCPS-UHFFFAOYSA-N 477.277 5.248 0 50 JKAA c1ccc2cc(-c3nc(CCc4ccc5c(c4)OCCO5)n(Cc4cn5ccccc5n4)n3)ccc2c1 1875348657 XYRMFNRZFJQURR-UHFFFAOYSA-N 487.563 5.351 0 50 JKAA COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1Br 1066921 BYWCDOGOOLZHDP-GFCCVEGCSA-N 465.413 5.021 0 50 JKAA CCOc1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 1067621 PPMCBRCDURSYKD-UHFFFAOYSA-N 489.578 5.226 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccncc1 1077012 WCWCHDXJDOGLQY-UHFFFAOYSA-N 475.418 5.128 0 50 JKAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1Cl 1145023 QTWPCDBPXJAGAJ-UHFFFAOYSA-N 465.804 5.036 0 50 JKAA COC1=C[C@@H](C(=O)c2ccccc2Cl)[C@H](CC(=O)c2ccc(OC)c(OC)c2)C=C1OC 1190383 DJYZZMCQQNBQNP-SJLPKXTDSA-N 456.922 5.120 0 50 JKAA COc1cc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc(OC)c1OC 1212360 ZZPKCLFJJYJJPA-UHFFFAOYSA-N 452.894 5.735 0 50 JKAA CC[C@@H](C)c1ccc([C@H](C)NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 2108742 GPJZDTRFQPVSKD-SJORKVTESA-N 478.543 6.347 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 2316207 YOFYTJPKHNYVMG-UHFFFAOYSA-N 469.975 5.458 0 50 JKAA CCOc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2NC(=O)c2ccc(Cl)cc2Cl)cc1 2835359 XYVSTNFMSSRTAM-UHFFFAOYSA-N 498.193 7.204 0 50 JKAA CCOc1ccc(N(CCCCO)C(=S)NC(=O)c2sc3ccccc3c2Cl)cc1 2886284 WDWUYRAMOLXVTH-UHFFFAOYSA-N 463.024 5.247 0 50 JKAA CC1CCN(Cn2nc(COc3ccc(C4CCCCC4)cc3)n(-c3ccccc3)c2=S)CC1 8853414 YFUAXWWGCSAOAQ-UHFFFAOYSA-N 476.690 6.719 0 50 JKAA Fc1ccccc1CN1CCC(c2nnc(SCc3cccnc3)n2Cc2ccccc2)CC1 12152843 GOZQKAXDHFOBFT-UHFFFAOYSA-N 473.621 5.532 0 50 JKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1 13616681 ZYSCGBHEJCHZKB-GCJKJVERSA-N 453.361 5.572 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3nccc(-c4cccs4)n3n2)sc2c1CC[C@@H](C)C2 13644350 YEDNUDUESQSOPZ-CYBMUJFWSA-N 466.588 5.073 0 50 JKAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)/C=C/c3ccccc3Cl)C2)cc1)Cc1ccon1 14965961 LGSURZLSZFODIJ-FLSMSTFGSA-N 480.008 5.291 0 50 JKAA COc1cccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5c(F)cccc5F)CC4)ccc3o2)c1 14979303 HDMIUJOEZUUBMZ-UHFFFAOYSA-N 492.522 5.456 0 50 JKAA O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CC12CCN(Cc1nc(-c3ccccc3)cs1)CC2 14993480 GFHRQCLSWWFBFL-QHCPKHFHSA-N 470.642 5.252 0 50 JKAA C[C@H](NC(=O)c1cccc(-c2cccc(F)c2)c1)c1nnc(SCCOc2ccc(F)cc2)n1C 14993868 NXUMQTWMNCNKHS-KRWDZBQOSA-N 494.567 5.422 0 50 JKAA COc1cc(C(c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)ccc1OCC(=O)O 15016667 YAXASSQLCXKMKX-UHFFFAOYSA-N 454.526 5.322 0 50 JKAA COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OC(=O)c1ccc(Cl)cc1 16677441 QLRNWKRJTHUVIV-STZFKDTASA-N 465.914 5.809 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([C@@H](O)c2cccs2)CC1 19811592 IBHOPFVANRCXFD-LBNVMWSVSA-N 494.632 5.185 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3cccs3)ccc2c1NC(=O)Cc1ccccc1F 64143393 GVLUPFFBPBKPHX-HNNXBMFYSA-N 497.617 5.658 0 50 JKAA c1cc(-c2cc(-c3ccncc3)cc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)c2)ccn1 208048687 CSKZRGHMNLEOJT-UHFFFAOYSA-N 462.556 7.602 0 50 JKAA CC(=O)OC1=C([N+](=O)[O-])C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 253623269 DGKDEDUBBLOJLK-PJUABJTISA-N 473.698 7.769 0 50 JKAA CC1=CC(C(Cl)(Cl)Cl)=N[B-](c2ccccc2)(c2ccccc2)N1Cc1ccccc1 334157068 RZZIUHRDUPBQJA-UHFFFAOYSA-N 454.617 5.474 0 50 JKAA CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)N2CCn3cnnc3[C@H]2C)cc1 1776004905 QQHGAWYFGOIFRK-CQSZACIVSA-N 461.444 5.097 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 1848443617 JKLISIRFYWXLQG-RMUAHEEJSA-N 458.727 7.314 0 50 JKAA Cc1ccc(Oc2ccc(Cl)cc2CNC(=O)[C@]2(C(F)(F)F)CC3CCC2CC3)cc1C 1875343534 MKXNNFKJRIXJFT-FJDUUPPCSA-N 465.943 7.124 0 50 JKAA CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)[C@@H](Cc1ccccc1)c1ccc(Cl)cc1 1875347439 UNUWPBYSJIHLLI-FQEVSTJZSA-N 489.830 6.460 0 50 JKAA CCCCCOc1ccc2cc(C(=O)NCc3ccccc3-c3ccc(CN(C)C)cc3)[nH]c2c1 1875386882 BVHPZVFOCLYIQM-UHFFFAOYSA-N 469.629 6.396 0 50 JKAA COc1ccc2[nH]cc(C3=CCN(C(=O)c4nn(-c5ccccc5F)c5c4CCCC5)CC3)c2c1 2325839193 LLFAVGTVVDCZDM-UHFFFAOYSA-N 470.548 5.310 0 50 JKAA CC(C)(C)c1ccc(C(C)(C)c2nc(-c3cc4cc(Br)ccc4[nH]c3=O)no2)cc1 2325863831 YCWLGQJTJLFRLX-UHFFFAOYSA-N 466.379 5.964 0 50 JKAA Cc1cc2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)n2c2ccccc12 632088 OXFIEKSQYUSMJS-HXUWFJFHSA-N 464.978 5.158 0 50 JKAA Cc1ccccc1Oc1cc(NC(=O)c2ccc(F)cc2)cc(NC(=O)c2ccc(F)cc2)c1 632756 HGGNNDQASFNMNS-UHFFFAOYSA-N 458.464 6.570 0 50 JKAA COc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 1062925 FBCTUVPIWIHJGQ-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2-c2ccc(Cl)cc2)cc1 1118540 OLPVFFIWZPIMAP-UHFFFAOYSA-N 494.960 5.056 0 50 JKAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1-c1ccccc1 1141444 UHPRARCTTULRKZ-UHFFFAOYSA-N 460.530 5.327 0 50 JKAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 1168007 GMOIRPNPSOFTSB-UHFFFAOYSA-N 476.529 5.452 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3F)c3ccccc3n2)cc1OC 1200011 XCBBTYVNUOUPFH-UHFFFAOYSA-N 481.321 6.073 0 50 JKAA COc1ccc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)cc1Br 1210141 DFGGRVBRJPDYAJ-UHFFFAOYSA-N 453.292 5.532 0 50 JKAA Cc1cc(F)c(F)c(C(=O)N2CCN(c3ccc(C(=O)c4ccccc4)cc3F)CC2)c1Cl 1216908 JCORAOVXRRDRGI-UHFFFAOYSA-N 472.894 5.259 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nc3ccccc3c2=O)cc1 2260973 ATPKSKFOYJERDL-UHFFFAOYSA-N 470.381 5.732 0 50 JKAA COc1ccc(-n2c(SCc3ccccc3F)nc3sc4c(c3c2=O)CCCC4)cc1 2506943 XQXUZKDTPODPHU-UHFFFAOYSA-N 452.576 5.766 0 50 JKAA CCOCCCn1c(S)nnc1-c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(C)c(C)c1)N2 2791959 RKKYCTQNWPWONB-WMZOPIPTSA-N 480.560 5.134 0 50 JKAA Cc1ccc(CN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc(Br)c2)cc1 2859513 JNRKZXBXFXAVGN-XMMPIXPASA-N 488.381 6.226 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2ccc(I)cc2Cl)cc1Cl 2951384 CPASXJLXSVPBFD-UHFFFAOYSA-N 456.494 5.512 0 50 JKAA O=c1[nH]c2ccccc2n1CCCSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1 3465042 XVXWZIOKBCGNLS-UHFFFAOYSA-N 480.597 5.048 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)c3cc(Cl)ccc3n2)s1 6284300 YEGCGNXHPIUCOA-UHFFFAOYSA-N 480.008 6.281 0 50 JKAA O=C(NCc1cc2ccccc2[nH]1)c1cc(-c2ccccn2)nc2ccc(Br)cc12 6457506 GBJIMRMDKCTIDZ-UHFFFAOYSA-N 457.331 5.471 0 50 JKAA CC(C)(C)[C@@H]1CC=C2C(=C(Nc3cccc(C(F)(F)F)c3)C(=O)N2c2cccc(C(F)(F)F)c2)C1 12364937 YYZBOJZKVSBPBB-OAHLLOKOSA-N 494.479 7.777 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1OC 13382019 PMLRYZDQOUQXFR-HYBUGGRVSA-N 483.337 5.848 0 50 JKAA Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)cc1 16346767 XYCNERLWQVLHIY-FQEVSTJZSA-N 466.628 5.186 0 50 JKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 16426069 SNBHSERYKBIXPW-UHFFFAOYSA-N 498.440 5.261 0 50 JKAA COc1ccc(C(=O)NC(NCCC23CC4CC(CC(C4)C2)C3)(C(F)(F)F)C(F)(F)F)cc1 20494924 PKXHXNCZIVDVPU-UHFFFAOYSA-N 478.477 5.442 0 50 JKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc(I)ccc1Cl 23633940 UBHUHAXJIZQFQB-UHFFFAOYSA-N 488.712 6.314 0 50 JKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 36370633 CGNXAMDXQQTBJJ-KARNPPATSA-N 464.564 6.185 0 50 JKAA Cc1ccc2c(-c3ccccc3)c(C3=NN(C(=O)CCC(=O)O)[C@@H](c4cccs4)C3)c(=O)[nH]c2c1 170618939 ZOJZADIEBROVFJ-OAQYLSRUSA-N 485.565 5.108 0 50 JKAA O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1 253387875 GXALXAKNHIROPE-QAQDUYKDSA-N 455.480 6.655 0 50 JKAA investigational CCS[C@@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 309851537 AZQPSLVUJGSMNT-FOECPVOOSA-N 494.653 5.213 0 50 JKAA COc1ccc2occ([C@H]3CC(=O)Nc4cccc5c4c3cn5Cc3cccc(F)c3)c(=O)c2c1 409415394 FGRXLTRARZMMEP-IBGZPJMESA-N 468.484 5.418 0 50 JKAA biogenic CCCC(=O)O[C@@H]1C=C2C(Cl)=C[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1 1772491701 WMNKNTNQPACBNC-DTQXAOEJSA-N 477.041 5.895 0 50 JKAA CCCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2ccc(C)cc2)CC1 1775971549 UDSUVQDRVXAIOZ-UHFFFAOYSA-N 458.668 5.372 0 50 JKAA O=C(CCn1ccc2ccc(Br)cc21)NCC1(N2Cc3ccccc3C2=O)CCCCC1 1775972066 UHLHDKQVPLOIKI-UHFFFAOYSA-N 494.433 5.269 0 50 JKAA COc1ccc(CN=c2[nH]nc(SCc3nc4ccc(F)cc4n3-c3ccccc3)s2)cc1 1875342175 BBEVSOYPLJNTSW-UHFFFAOYSA-N 477.590 5.351 0 50 JKAA Clc1ccccc1-c1nc(CC2CC(n3cnnc3)C2)n([C@H]2CCCN(Cc3ccccc3)C2)n1 1875348323 NHCLVPTXXUPUCR-KOENEWCDSA-N 488.039 5.221 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1108609 WNYMKDYREUAACV-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA COc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)ccc1NC(=O)c1ccccc1Cl 1141029 OKJHARUIMGOPMT-UHFFFAOYSA-N 481.335 6.767 0 50 JKAA CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 1186041 LUMITWCZFHPNPK-UHFFFAOYSA-N 456.530 5.260 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1 1640138 RQKDRICAKPKHRK-UHFFFAOYSA-N 452.354 6.229 0 50 JKAA CCCCOC(=O)COc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1770051 SCUFQWDUZSAODD-UHFFFAOYSA-N 450.409 5.635 0 50 JKAA biogenic O[C@@H](CNc1ccc(Br)cc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 1836970 NDSIFUBZUKXXRP-KRWDZBQOSA-N 464.190 6.337 0 50 JKAA C[C@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1 2286753 VKSUNBJWOREALH-GJQHCVRFSA-N 458.945 5.135 0 50 JKAA CC(C)(C)c1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(Br)c1 2849108 ZXIPSQYBGUAWED-UHFFFAOYSA-N 465.819 5.128 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccc(C(C)C)cc2)cc1 2852780 VPMWKNMQURDACH-UHFFFAOYSA-N 458.530 5.231 0 50 JKAA Cc1cc2c(cc1C)N(C(=O)COc1nc3ccccc3s1)C(C)(C)c1ssc(=S)c1-2 2927173 TZJFPZCVUJMYCX-UHFFFAOYSA-N 484.693 7.093 0 50 JKAA CCCCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1Br 6359686 UIVYJBNOZWTNLL-OAQYLSRUSA-N 488.451 5.368 0 50 JKAA Fc1ccc2cc(CNCc3cn4ccsc4n3)c(OCCSc3ccccc3)nc2c1 12150892 ACVBSWZIDJEQNL-UHFFFAOYSA-N 464.591 5.544 0 50 JKAA COc1ccc([C@H](NC(=O)Cc2ccccc2)c2c(OC(C)=O)ccc3ccccc23)cc1OC 12380034 LZUCNOVYWKCQCQ-LJAQVGFWSA-N 469.537 5.231 0 50 JKAA O=C(NCCCCCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 12492235 AZLBJRRJDDYLFQ-UHFFFAOYSA-N 476.620 6.741 0 50 JKAA CCc1c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 12571161 ZYPPOJHRWKTSEZ-XMMPIXPASA-N 458.602 5.186 0 50 JKAA O[C@@]1(C(F)(F)F)CC(c2ccccc2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 13642931 UGWSTWHZTITAFV-QGZVFWFLSA-N 458.387 5.089 0 50 JKAA COc1ccc(OC)c(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1 14882292 JUFSLBGPSRKVIW-HHHXNRCGSA-N 494.607 5.340 0 50 JKAA COc1ccc(CN(Cc2ccccn2)C(=O)c2ccc(C)cc2)cc1OCc1ccsc1 14998430 YNYTVKZMBREREO-UHFFFAOYSA-N 458.583 5.882 0 50 JKAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 16426269 UVESGCBLMBFRPY-HSZRJFAPSA-N 463.990 5.351 0 50 JKAA Cc1cc(C)nc(NC(=N)N(CCc2c[nH]c3ccccc23)C(=S)Nc2ccc(F)cc2)n1 19722397 OCEGXCPDIXBFTL-UHFFFAOYSA-N 461.570 5.002 0 50 JKAA CC(=O)Nc1ccc(CN2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)s1 20255042 SLZUCKBDUQFQGH-UHFFFAOYSA-N 483.641 5.914 0 50 JKAA CC(C)c1cc(C(C)C)c(CNc2ccccc2N=[S@](C)(=O)c2ccccc2)c(C(C)C)c1 43763903 RWBXYWODTYKLEN-MGBGTMOVSA-N 462.703 8.457 0 50 JKAA O=C(CCc1ncc(-c2ccc(F)cc2F)o1)NCc1ccccc1-c1ccc(Cn2cccn2)cc1 110632781 HBCHJJZJPATROY-UHFFFAOYSA-N 498.533 5.781 0 50 JKAA O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCCC[C@H]1c1cccnc1 245329262 YUNFOEZGLVELHJ-ACRUOGEOSA-N 455.484 5.306 0 50 JKAA CC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(C)nc3sc(C(=O)Nc4ccc(C)cc4)c(N)c3c2C[C@]1(C)O 1857795501 LHDNQFNJDIHJRY-KNAJXNNHSA-N 499.636 5.392 0 50 JKAA O=C(N[C@@H](CC(=O)N1CCSC[C@@H]1c1ccc(Cl)cc1)c1ccccc1)c1ccccc1Cl 1875347243 SBPPJVRMAXRPEE-BJKOFHAPSA-N 499.463 6.171 0 50 JKAA COc1ccc(-c2csc(C)n2)cc1CC(=O)N[C@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 1875361825 DBRIFJZBOCUGRO-AREMUKBSSA-N 499.627 5.680 0 50 JKAA Cc1ccc(Oc2ccc(CNc3nc(-c4ccccc4)nc4nc(-c5ccccc5)oc34)cc2)cc1C 2050024789 QYXOCOOVURJOKG-UHFFFAOYSA-N 498.586 7.973 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc(C)c1C 674282 XJXNVIQVFIZFMZ-SWLSCSKDSA-N 482.484 5.244 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 827088 ANBYFHHXQNPXFL-UHFFFAOYSA-N 495.324 5.212 0 50 JKAA O=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)Nc1nc2ccccc2s1 877557 BWLFPSMRPMAONE-UHFFFAOYSA-N 496.621 5.563 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1 1154566 ORJKNTQQYJPGDJ-UHFFFAOYSA-N 472.191 5.821 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc(OCC)c1OCC 1173071 OIPGGHALRZIQBJ-UHFFFAOYSA-N 464.587 5.261 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 1214998 FMFYXPDBOLIZMO-DOTOQJQBSA-N 455.267 6.103 0 50 JKAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 1219287 MDLVFTBHGDXGNX-UHFFFAOYSA-N 495.398 5.436 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1)c1ccc(F)cc1 1244489 BEJAEMQYNHMUGD-UHFFFAOYSA-N 469.339 5.206 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1cc2nc(-c3ccc(C)c(C)c3)cc(C(F)(F)F)n2n1 2738253 NCCKGFIOVHGWMM-UHFFFAOYSA-N 474.870 5.946 0 50 JKAA O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(CSc2ccccc2)cc1 2813867 YGBHYCCRFQICHK-UHFFFAOYSA-N 452.579 6.161 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 2875505 GMCXDTYHXDBFNL-UHFFFAOYSA-N 499.803 5.489 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1c(C)nn(-c3ccccc3)c1Cl)Nc1ccccc1-2 2913837 LOBTULCGEXGORR-OAQYLSRUSA-N 464.982 5.691 0 50 JKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1sc2ccccc2c1Cl 2970865 GNWWKNLDNXFVFM-UHFFFAOYSA-N 455.391 7.737 0 50 JKAA O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cc(I)ccc1Cl 2998975 ULEDHGLGOHNZTI-UHFFFAOYSA-N 496.131 6.081 0 50 JKAA COc1cccc(/C=C/C2=NN(c3ccccc3F)[C@H](c3cccc(OC)c3OC)C2)c1OC 4256660 MVXAARUJQPCYLQ-TVXVBNPNSA-N 462.521 5.881 0 50 JKAA Fc1cccc(Cl)c1COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 9600576 JBHFAMYFSWVXIO-UHFFFAOYSA-N 454.932 7.782 0 50 JKAA O=C(CCC(F)(F)F)N1CCC[C@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 11841597 RQZKLUWTAYRFKB-KRWDZBQOSA-N 458.459 5.393 0 50 JKAA Cc1n[nH]c(C)c1CCN(C)C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 11909184 CBWUTLQCCZMKKC-UHFFFAOYSA-N 484.604 5.058 0 50 JKAA CCOc1cc(C(=O)Nc2ccc([C@H]3OCC(C)(C)[C@H](C(C)C)O3)cc2)cc(OCC)c1OCC 12411426 SRNZZUZRRRGTAP-BDYUSTAISA-N 485.621 6.231 0 50 JKAA COc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)c(OC)c1C 12457135 CCZBHJJOWCGRBJ-QHCPKHFHSA-N 496.677 5.015 0 50 JKAA COc1ccc(C[C@@]2(CCC(=O)NCCC(c3ccccc3)c3ccccc3)CCC(=O)N2)c(F)c1 14962117 HTGLPOJPURUXDW-SSEXGKCCSA-N 488.603 5.144 0 50 JKAA COc1ccc(CCC(=O)Nc2ccc(-c3nc(CNC(=O)c4ccsc4)c(C)o3)cc2)cc1 14989803 YTDFRXXIFWMGJC-UHFFFAOYSA-N 475.570 5.221 0 50 JKAA Cc1cc(=O)c(C(=O)NC[C@H]2CCCO2)c2n1-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 14995983 LZIQGPGDOOWNLL-ZHRRBRCNSA-N 487.046 5.159 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN12 17265373 QVLKBDVYCPYKEK-REWPJTCUSA-N 457.744 6.399 0 50 JKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)cc3)nc21 20603816 LBQADIRXJXZCOW-UHFFFAOYSA-N 495.429 5.739 0 50 JKAA CC[C@H](C)OC(=O)c1c(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)sc2c1CCCC2 20606992 FLPFGUGVHIOLHP-JTQLQIEISA-N 485.553 5.802 0 50 JKAA CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C(=O)OCC 40450105 ZDDCUCNANYIQII-UHFFFAOYSA-N 467.736 5.853 0 50 JKAA C[C@@H](CCc1ccc(OCCCCOc2ccc(-c3ccc(F)cc3F)cc2)cc1)C(=O)O 45068965 ZFEWTSRQJVGNAL-IBGZPJMESA-N 454.513 6.523 0 50 JKAA COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 101418304 PMCHHCDXVNGUTR-LKSLQULUSA-N 467.952 5.772 0 50 JKAA CCN1/C(=C/C2=C/C(=C3\CCC[n+]4c3sc3ccccc34)CC(C)(C)C2)Sc2ccccc21 196977317 XRWRWGIZAHTHRK-UHFFFAOYSA-N 471.715 7.956 0 50 JKAA Cc1ccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(C)cc2C)cc1 247884908 SMXIIYXEZRMOBB-QQNWGBJXSA-N 471.626 5.720 0 50 JKAA O=C(O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 725241146 ZKOKEDHXCMCMKB-AREMUKBSSA-N 473.544 6.045 0 50 JKAA COc1ccccc1[C@H]1CCN(C(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)C1 1776002771 CNVQLXKUZIEUIP-INIZCTEOSA-N 451.979 5.687 0 50 JKAA COc1ccccc1CN(Cc1cccs1)Cc1cc(OC)c(OC)cc1-c1ccccc1 2325867353 SXXBCCFQKQUPMV-UHFFFAOYSA-N 459.611 6.643 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3ccccc3OC)cc12 633078 HKSZBOZSGPMMBE-UHFFFAOYSA-N 450.494 5.571 0 50 JKAA Cc1ccc(NC(=O)c2sc(NC(=O)c3ccc4c(c3)OCO4)c(C(=O)OC(C)C)c2C)c(C)c1 659802 AWQZKBZOIDAEOY-UHFFFAOYSA-N 494.569 5.472 0 50 JKAA COc1cc(NC(=O)COc2ccc(Br)cc2)ccc1-c1cc2ccccc2oc1=O 977353 OUKSCJGDWZDDME-UHFFFAOYSA-N 480.314 5.249 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c3ccccc3n2)cc1 994799 BKYUKKIKKKDZJY-UHFFFAOYSA-N 489.578 5.176 0 50 JKAA CSc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 1117643 DZXPIIUEPDVXOF-UHFFFAOYSA-N 453.029 5.024 0 50 JKAA O=C(COc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1)c1ccc(F)cc1 1125027 GINSXXIUPOJXFY-UHFFFAOYSA-N 453.263 5.623 0 50 JKAA biogenic CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 1130531 DNDZHCLOGBWVQU-MRXNPFEDSA-N 486.041 5.297 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cc1Br 1172606 LAXBVRVKBLUDNQ-UHFFFAOYSA-N 497.374 5.178 0 50 JKAA CCOc1ccc(NC(=O)c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)cc1 1790973 BITWHTPBERBFCY-UHFFFAOYSA-N 492.881 6.027 0 50 JKAA CC(C)CCOc1ccc(Nc2nc(Cl)nc(Nc3ccc(OCCC(C)C)cc3)n2)cc1 2317506 BJCRKWMWNHWNTD-UHFFFAOYSA-N 470.017 6.862 0 50 JKAA COc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1 2694664 MGGUNWHGYNDTDK-UHFFFAOYSA-N 469.559 5.255 0 50 JKAA CC[C@H](OC(=O)c1cc(C)nc2ccccc12)C(=O)N1c2ccccc2Sc2ccccc21 2751101 BPSLGQCQOFQBTN-QHCPKHFHSA-N 454.551 6.308 0 50 JKAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4ccc(-n5cccn5)cc4)cc3N2)cc1 2807799 DWQNGKWSKHXZBI-GGAORHGYSA-N 494.521 5.310 0 50 JKAA O=C(Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1c(F)c(F)c(F)c(F)c1F 2845588 LNYBQBZSSNSVBY-UHFFFAOYSA-N 454.358 5.522 0 50 JKAA O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cc2c(cc1Br)OCCO2 2874903 USDKRFYRJMPYIP-UHFFFAOYSA-N 497.943 5.635 0 50 JKAA CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4c(F)c(F)c(OC)c(F)c4F)c3)nc2c1 2881446 WMFUGDNEJRZUCA-UHFFFAOYSA-N 458.411 6.183 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)c(O)c1 2937004 AGXMEWSQOYSKSH-UHFFFAOYSA-N 467.319 5.841 0 50 JKAA CN(C1CCCCC1)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cc1 8396139 NYAPAZBYPKTOJG-UHFFFAOYSA-N 498.626 5.340 0 50 JKAA O=C1c2ccccc2C(=O)N1c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 8757345 OTRPTRQQHNPDED-UHFFFAOYSA-N 465.552 6.870 0 50 JKAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 9763485 OLAPIJIRVFAFKG-XMMPIXPASA-N 491.975 5.147 0 50 JKAA CSc1ccccc1C(=O)NCc1nc(-c2cccc(NC(=O)c3ccoc3C)c2)oc1C 11872802 QOXGYEJYOFGFOS-UHFFFAOYSA-N 461.543 5.456 0 50 JKAA CCC(CC)C(=O)N(Cc1cc2c(OC)c(OC)c(OC)cc2nc1-c1ccccc1C)C1CC1 11881922 CDNCZMVHIUGKDD-UHFFFAOYSA-N 476.617 6.163 0 50 JKAA COc1ccc(-c2nc3cc(C)ccc3cc2CN(C(=O)c2ccc(C)cc2)C2CC2)cc1OC 11913530 KFVBPSMYQQSWRH-UHFFFAOYSA-N 466.581 6.341 0 50 JKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)CCn1nc(C)cc1C 11966111 PNBIQNVDADDEDR-UHFFFAOYSA-N 486.616 5.097 0 50 JKAA COc1cc(CN2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)ccc1F 12133259 HLMLEXFBQFGHKY-UHFFFAOYSA-N 468.576 6.041 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)/C=C/c3cccs3)CC2)c1 12245728 PXGBOXZPBLIYCK-BQYQJAHWSA-N 482.609 5.695 0 50 JKAA O=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(OCc2ccc(F)cc2)cc1)Cc1cccnc1 12247540 FZNJMRVMJNOOFS-UHFFFAOYSA-N 494.488 6.661 0 50 JKAA Cc1ccsc1C(=O)N1CCC[C@H](COc2ccc(CN(C)CCc3ccccc3)cc2)C1 14988005 CWHZZLFQAFVNPQ-VWLOTQADSA-N 462.659 5.662 0 50 JKAA Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 22922996 ZVUGPMKBUOXJRP-MHZLTWQESA-N 458.646 5.265 0 50 JKAA O=C(N[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 25783399 AREGUKFAPOBHGQ-NDEPHWFRSA-N 479.532 6.013 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 71766904 WVHHZBXERBMTER-HVTUOCALSA-N 498.748 7.804 0 50 JKAA O=C([C@@H]1[C@H]2CCCC[C@H]21)N(CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2CCCC[C@H]21)Cc1ccccc1 239302820 FPJXCYROJGCBAX-KSLSAIHYSA-N 484.684 5.916 0 50 JKAA COc1ccc(OC)c([C@H]2N[C@@H](c3cc(OC)ccc3OC)[C@H](C)[C@](O)(c3ccc(F)cc3)[C@H]2C)c1 239425864 VJYRHMWHMJCQEM-FHUHQAPVSA-N 495.591 5.406 0 50 JKAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 245310693 JVAPSYWNJQZRSO-DNVJHFABSA-N 483.351 5.443 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 409414390 UVZUFUGNHDDLRQ-SOIOOCJBSA-N 490.772 9.253 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)Nc2ccccc2OCC)cc1F 1775974509 UJVXIVYVTDQTPW-FCHUYYIVSA-N 485.559 6.218 0 50 JKAA COc1ccc(CN=c2[nH]nc(SCc3nc4cccc(F)c4n3-c3ccccc3)s2)cc1 1875342220 FJJPDHLPAOCDOP-UHFFFAOYSA-N 477.590 5.351 0 50 JKAA O=C(c1cc2c(s1)CCCC2)N(C(=O)c1cc2c(s1)CCCC2)c1ccc(Cl)cn1 624209 NDIGWVDEDJMEDI-UHFFFAOYSA-N 457.020 6.103 0 50 JKAA O=C1CN(C(=O)c2cccc(Cl)c2)[C@@H](c2ccccc2Cl)c2cc(Br)ccc2N1 677938 WEPVMDRHNMSDRP-NRFANRHFSA-N 490.184 5.940 0 50 JKAA CCOC(=O)c1cc(NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)cc(C(=O)OCC)c1 1002775 VZJPDDVOYHVHDV-UHFFFAOYSA-N 498.535 5.516 0 50 JKAA CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2F)c1C 1066077 ROCYNPFDOXDYJX-UHFFFAOYSA-N 474.941 5.459 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccc(C)cc2)cc1 1201338 KGQDWIVUZABNAN-UHFFFAOYSA-N 476.623 5.704 0 50 JKAA Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4ccc(-c5ccccc5)cc4)ccc3c2=O)c1 1774658 GHKFWNYPIKSTBP-UHFFFAOYSA-N 462.501 7.088 0 50 JKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cc(Br)cc(Br)c1O 1920346 SJICCMSSBADYFL-UHFFFAOYSA-N 497.570 6.615 0 50 JKAA Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(NC(=O)c2ccccc2F)cc1 2185516 MKLLPRKSHBXLRK-UHFFFAOYSA-N 452.942 5.819 0 50 JKAA COc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c(F)c1F 2881672 YMIVWCAJWMILCK-UHFFFAOYSA-N 466.843 6.434 0 50 JKAA COc1ccc(Cl)cc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3F)nc2O1 2977376 RPGUKFJDBVUOGC-JOCHJYFZSA-N 480.952 6.135 0 50 JKAA CCOc1c(Br)cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 9804769 WTNKSAJVWMGEET-FDDCHVKYSA-N 485.403 6.160 0 50 JKAA O=C1C(Nc2ccc(Cl)c(Cl)c2)=C2CCCCC=C2N1c1ccc(Cl)c(Cl)c1 12428542 SFGKNXKPBGNQTJ-UHFFFAOYSA-N 454.184 7.471 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccccc3Cl)cnc2n1CC(C)C 14531727 ZXOPJWDTFDLGQH-UHFFFAOYSA-N 480.952 5.590 0 50 JKAA Cn1c(COc2ccccc2Cl)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 16285707 KGIKROQAMOOJBK-UHFFFAOYSA-N 477.074 5.634 0 50 JKAA COc1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3n2)cc1OC 20149503 CERIVCWWZWMDNK-DHZHZOJOSA-N 493.607 5.390 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Br)cc2)cc1OC 25579018 ZERPTEMWFSAFLE-GBXCKJPGSA-N 499.792 6.362 0 50 JKAA COc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2N=CNC2=N3)c1 25783974 BSRUUWIWXVPKRL-RPWUZVMVSA-N 460.896 5.292 0 50 JKAA CCN(CC)CC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2cccc(OC)c2OC)c2ccccc21 31982189 QAHNYLOWHSOTJP-PMERELPUSA-N 487.644 5.115 0 50 JKAA Cc1nnc2n1N=C(c1ccccc1)/C(=C\c1ccc(COc3ccc(F)cc3F)o1)S2 32479613 OQODNPZVAJFYOF-CIAFOILYSA-N 450.470 5.436 0 50 JKAA CN(Cc1ccccc1)Cc1ccc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]1 55283442 OHMLYCWPMJRLGH-AREMUKBSSA-N 471.988 5.180 0 50 JKAA CCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2ON1c1ccccc1 245312299 TUOGVVHZFULDKU-ZIPUMODLSA-N 471.395 5.344 0 50 JKAA CN1C[C@H](c2ccc(Cl)cc2Cl)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 247965681 IDNZTPLNXDWVMR-JSRBVGTNSA-N 479.363 5.132 0 50 JKAA COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N(C)C[C@@H]1CCCN2CCCC[C@H]12 253410178 MXNKWVJDTAMPEL-JYFHCDHNSA-N 488.628 5.124 0 50 JKAA biogenic CC(=O)N1CCS[C@H]1c1nc(-c2c(Cl)cccc2Cl)n2cc(C(F)(F)F)cc(Cl)c12 263639687 DMFOTDQDFVOHMM-SFHVURJKSA-N 494.753 6.574 0 50 JKAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc1OC 409415317 ANLYPBAJWFHKTR-RUZDIDTESA-N 473.573 5.554 0 50 JKAA CC(C)(C)c1ccc(N(c2ccc(C(=O)CC(=O)C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1 498051287 FUNGVJQRZIZODP-UHFFFAOYSA-N 495.585 8.456 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@H]2C1 1772491605 MQMIKMFVYXKKQY-DQEVAKDTSA-N 456.667 6.285 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)NCCc2ccccc2)cc1F 1775965094 CRNLGKWKTUCXLR-RPWUZVMVSA-N 469.560 5.540 0 50 JKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccc3cc(Br)ccc3c2)cc1 1875353477 UQHGLGFMBDQJMQ-UHFFFAOYSA-N 494.776 7.152 0 50 JKAA C[C@H]1C[C@H](NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)CN(Cc2ccccc2)C1 2325849989 IJCIJRMNJIYDTK-MBSDFSHPSA-N 477.996 5.019 0 50 JKAA O=C(COc1ccccc1)Nc1ccc2nc(SCC(=O)c3ccc(F)cc3)sc2c1 1111739 XWPJJTJKZWOJMD-UHFFFAOYSA-N 452.532 5.428 0 50 JKAA COc1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c(OC)cc1NC(=O)c1ccccc1 1150636 ACZBSOWLWWVNNW-UHFFFAOYSA-N 481.357 5.064 0 50 JKAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1 1160749 ADSNMRHJOOQHQV-UHFFFAOYSA-N 489.852 5.240 0 50 JKAA O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccc2c(c1)OCCO2 1172946 YXNAQWCOLWVSMF-UHFFFAOYSA-N 498.276 5.123 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 1174136 QQYYDLODMIPCKT-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA O=C(CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1ccc2ccccc2c1 1457099 RFMBBBLHFCEWLO-HCXPYDJZSA-N 473.528 5.028 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1N[C@@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl 2067284 NAIMZTYKMAZTPB-OAQYLSRUSA-N 497.831 6.130 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)O)cc1)Nc1ccc(Br)cc1-2 2094351 HVVFCWVHDHCVLN-SFHVURJKSA-N 487.379 5.395 0 50 JKAA O=C(OCc1ccc(Br)cc1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2778435 VYRCUFTWYLIJJG-UHFFFAOYSA-N 458.262 5.453 0 50 JKAA COc1ccc(-n2c(S)nnc2-c2cccc(COc3ccc(Br)cc3)c2)c(OC)c1 2792091 KTGHXSKRPCFPMB-UHFFFAOYSA-N 498.402 5.582 0 50 JKAA O=C(COC(=O)[C@@H](CC(=O)c1ccccc1)Nc1cccc(Cl)c1Cl)c1ccc(F)cc1 2819245 UBGXYBRDSMOTEG-HXUWFJFHSA-N 474.315 5.612 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1OC 2861375 XSINIXRFVKZYPX-UHFFFAOYSA-N 451.375 6.598 0 50 JKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 2891042 AWCHDCRWUOBDNB-SFHVURJKSA-N 489.062 5.734 0 50 JKAA Cc1ccc(SCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2972493 SGWVQUQUZLRPOM-UHFFFAOYSA-N 489.062 5.061 0 50 JKAA CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c1 5946345 YNNMGWQSATXVOW-UHFFFAOYSA-N 471.601 5.389 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc2)cc1 6229169 GLCDTFNDLPLWFS-SANMLTNESA-N 488.634 6.268 0 50 JKAA CCOC(=O)c1c(NC(=O)c2sc3nc(C(F)F)cc(C)c3c2N)sc2c1CCCCC2 8455932 NVUIFDYIEUCDEG-UHFFFAOYSA-N 479.574 5.884 0 50 JKAA CCc1ccc(OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)c(Br)c1 8590197 GMSANGABAKNPRS-UHFFFAOYSA-N 454.320 5.937 0 50 JKAA CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 8606574 WJJOVPWGSOYCQP-NDEPHWFRSA-N 483.568 5.715 0 50 JKAA aggregator O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2)oc1N1CCN(c2ccccc2)CC1 8612182 TVVOEEVXAWICGW-UHFFFAOYSA-N 479.989 5.154 0 50 JKAA CCN(CC)C(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 12042220 WGLZJMYAKFRCOZ-FQEVSTJZSA-N 459.036 5.732 0 50 JKAA COCCN(Cc1cc2ccc(Cl)cc2nc1-c1ccccc1OC)C(=O)c1sccc1C 12243569 MPZLZKIEMWNRAQ-UHFFFAOYSA-N 481.017 6.223 0 50 JKAA CCCC[C@H](C(=O)Nc1ccccc1C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13424632 CDMLFWJMFJIZRD-SMJVQMQXSA-N 478.592 5.385 0 50 JKAA COc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)[C@H](c2ccccc2)C2CCCC2)C1 15003934 UBVQXLWIGWZQAM-WWPJHQMMSA-N 474.645 5.051 0 50 JKAA CN(Cc1cccc(OC2CCN(C(=O)/C=C/c3cccs3)CC2)c1)Cc1cccc2ccccc12 15004239 LSNKNYAMKLRYLE-CCEZHUSRSA-N 496.676 6.617 0 50 JKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCN(c2ccc(C(C)=O)cc2)CC1 16677712 WZXVWZKFLXUPMU-UHFFFAOYSA-N 454.570 5.942 0 50 JKAA Cc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577027 LCDVGRZTSHBTNO-AHKZPQOWSA-N 469.382 7.153 0 50 JKAA Cc1ccc(N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 25578466 HIQQWRQEQQNCHX-OAHLLOKOSA-N 483.564 5.138 0 50 JKAA O=C(Cc1ccccc1)[C@H](C[C@@H](C(=O)Cc1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1 108569048 DXEUWDLYSVPYCN-VMPREFPWSA-N 488.583 5.998 0 50 JKAA N=C(S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 137392457 PIDIBXHLORHODD-GOTSBHOMSA-N 489.000 5.491 0 50 JKAA Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2ON1c1ccccc1 137676452 JKWILGWXNXPJPA-BHDDXSALSA-N 452.432 5.065 0 50 JKAA Brc1ccc(/C(=C(/c2ccccc2)c2ccc(Br)cc2)c2ccccc2)cc1 165815783 BBSNJTOHVHUCRF-QPLCGJKRSA-N 490.238 8.219 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C 238746821 UMRPOGLIBDXFNK-LVYGDIKZSA-N 468.766 8.740 0 50 JKAA O=C1C[C@@H](c2cccc(OC(F)F)c2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253402731 GQKVEZZTFOPKCY-INIZCTEOSA-N 484.838 5.861 0 50 JKAA Cn1ccnc1SCc1ccc(-c2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)o1 904492224 RXTQFKIEJJENEK-UHFFFAOYSA-N 468.542 5.420 0 50 JKAA Cc1cccc(-c2nc(CC(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)cs2)c1 1775942495 UMXXKNWPXOPCAJ-DEOSSOPVSA-N 481.621 5.217 0 50 JKAA Cc1nc(-c2ccc(F)cc2)sc1C(=O)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775968494 MCTXZOLWJYTJHA-JOCHJYFZSA-N 485.584 5.427 0 50 JKAA CC(C)CCNC(=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 1857525634 RUCQZNHCAMTJQP-ODJOCNDLSA-N 461.731 5.556 0 50 JKAA CCOc1ccc(CCCC(=O)NCc2ccc(-n3cnc4ccccc43)cc2)cc1OCC 1875334477 PDGYCKQRJFZNNL-UHFFFAOYSA-N 457.574 5.462 0 50 JKAA CC[C@@H]1C[C@@H](Cc2nc(CCOC3CCCCC3)nn2-c2cccc(Br)c2)CCO1 1875348363 ONWKMBRAHHLTFE-GHTZIAJQSA-N 476.459 5.669 0 50 JKAA C[C@@H](NCc1nc(-c2ccc(Br)cc2)n[nH]1)c1ccc(-n2cnc3ccccc32)cc1 1875351611 BZJUXPGVCPIYLO-MRXNPFEDSA-N 473.378 5.424 0 50 JKAA CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)N[C@@H](C)c3cn(-c4cccc(F)n4)nn3)c2C1 2325853491 QYNHONGVVBCLRE-ROUUACIJSA-N 486.595 5.382 0 50 JKAA CC(=O)c1oc2ccccc2c1NC(=O)[C@H](C)OC(=O)c1ccc(-n2cnc3ccccc32)cc1 2325875269 LNMNNWQUUJWNHT-KRWDZBQOSA-N 467.481 5.158 0 50 JKAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)N1CCCCCC1 647415 OVSXGELYDBKUFW-RDJZCZTQSA-N 471.321 5.322 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865916 VNVHFKMDPUOJAN-ZFWWWQNUSA-N 454.905 5.231 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C(C)(C)C)C4)c3ccccc3n2)o1 995746 PACDOAWDLPAULW-INIZCTEOSA-N 487.625 6.367 0 50 JKAA CCOC(=O)c1cc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)ccc1Cl 996528 GPQDLKLACKHSHH-UHFFFAOYSA-N 458.695 5.233 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccccc3F)C2=O)cc1 1008267 RCSPFOOTRLPDTF-UCQKPKSFSA-N 476.529 5.388 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4)c3)c3ccccc3n2)cc1OC 1068319 VEXBICRYSZOJHU-UHFFFAOYSA-N 498.970 6.070 0 50 JKAA Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2C1=O 1163909 AZCFSLANNHTXJH-UHFFFAOYSA-N 468.292 5.142 0 50 JKAA CCc1cccc(C)c1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 1170908 JNDJJCRJWYFESD-UHFFFAOYSA-N 487.606 5.699 0 50 JKAA aggregator CCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 1183341 YHMUQSPFWWRUFJ-UHFFFAOYSA-N 456.365 5.078 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccccc1 1206963 FGOBMUKMFFCHCH-UHFFFAOYSA-N 460.555 5.073 0 50 JKAA CCCCOC(=O)Oc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1 1770091 FAOAPMJFGAULIL-UHFFFAOYSA-N 456.416 6.948 0 50 JKAA Cc1ccc(-c2c(C)sc(NC(=O)c3cc4ccccc4oc3=O)c2C(=O)OC(C)C)cc1 2089876 AHBNSNYBMAXJFY-UHFFFAOYSA-N 461.539 5.956 0 50 JKAA CCOc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccc(Cl)cc1Cl 2835759 KQJVPTKQASTMRX-UHFFFAOYSA-N 458.345 5.753 0 50 JKAA O=C(Nc1ccc(I)cc1Cl)c1cccc(OCc2ccccc2)c1 2950627 ZWNDXJSWZLUKFS-UHFFFAOYSA-N 463.702 5.776 0 50 JKAA COc1ccccc1-c1c(Cc2ccccc2)nn2c(C(F)(F)F)cc(-c3cccs3)nc12 2974477 BCIGBNAYVGEHII-UHFFFAOYSA-N 465.500 6.743 0 50 JKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1I 2982047 VIVRDGDPCJYSNZ-UHFFFAOYSA-N 484.668 5.090 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 6925009 QLXIMMWAOQJJLJ-FYYLOGMGSA-N 453.311 5.839 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc(Cl)c2)CC1 11909851 GTVLWFNDNXBKSL-NDEPHWFRSA-N 474.048 5.863 0 50 JKAA CC(=O)NCc1c(C)ncc2c1CCN(C(=O)c1[nH]c3ccc(Cl)cc3c1-c1ccccc1)C2 11912630 FYABKDGYIAUOBU-UHFFFAOYSA-N 472.976 5.026 0 50 JKAA CN(Cc1ccc(OC2CCN(C(=O)Cc3ccsc3)CC2)cc1)Cc1ccc2ncccc2c1 12244747 KUSHDAFTKQRRLS-UHFFFAOYSA-N 485.653 5.541 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641313 YMOQGXWKTMFSEW-UHFFFAOYSA-N 453.542 6.096 0 50 JKAA O=C1[C@H](c2ccccc2)N(c2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1 13680140 ROASQEPZAKGACK-IBGZPJMESA-N 486.163 5.926 0 50 JKAA in-vitro O=C1N/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1Cc1ccc(Br)cc1 13957033 CGRZXJCUXYPGHZ-ZDLGFXPLSA-N 492.156 6.109 0 50 JKAA O=C(N[C@@H](Cc1ccccc1)c1ccccc1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14983807 LEKLGSMRPJZXBX-NDEPHWFRSA-N 497.639 5.303 0 50 JKAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 15821512 XZHFTBPPPPVWKC-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1)OCc1ccccc1 19892086 QFYPOMWYJKGRME-HHHXNRCGSA-N 496.563 5.597 0 50 JKAA CCC(CC)C(=O)N(Cc1ccc(OC)cc1)Cc1cc2c(OC)ccc(OC)c2nc1N(C)C 19939337 OMURGCKQSBFWGU-UHFFFAOYSA-N 479.621 5.292 0 50 JKAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 25579528 JQNWBXDIDUKDNB-AWEZNQCLSA-N 489.694 5.518 0 50 JKAA COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(Cc1coc3ccc(C)cc3c1=O)C2 67674643 YMKJWZBTXOBUPS-UHFFFAOYSA-N 487.552 5.189 0 50 JKAA CSc1ccccc1CN(C)N1C(=O)[C@](CCN2CCCCC2)(c2ccccc2)c2ccccc21 71767380 BMRCSXAOYRSVAR-SSEXGKCCSA-N 485.697 5.964 0 50 JKAA CC(C)(C)Oc1ccc(OC[C@H]2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1 84668614 MOPAGKWBFUICQT-RUZDIDTESA-N 465.593 6.663 0 50 JKAA O=C(C[C@H](c1ccc(O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCCCC1 253408046 KIPWJOWEAOVMGL-OAQYLSRUSA-N 485.536 5.111 0 50 JKAA biogenic C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C 253589773 MUCRYNWJQNHDJH-ITBODKHHSA-N 454.695 7.298 0 50 JKAA endogenous,in-man CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O 257348333 DKRPQPNKZCSNAV-OFJPUMMHSA-N 484.765 7.855 0 50 JKAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(C(C)C)cc2)cc1OC 263585292 HBEWZVRNUZUHSZ-IBGZPJMESA-N 486.520 5.747 0 50 JKAA biogenic Cc1ccccc1-n1cc(CNC2CCN(c3ccc(NC(=O)Cc4cccc(F)c4)cc3)CC2)cn1 299792371 FRNOJTWETYEFFU-UHFFFAOYSA-N 497.618 5.260 0 50 JKAA COc1ccc(-c2oc3ccc4c(=O)c(-c5ccc(OC)cc5)c(C)oc4c3c2CC(=O)O)cc1 1848442796 JOFNLGCVCDHDQI-UHFFFAOYSA-N 470.477 5.826 0 50 JKAA CN(C(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)[C@H](CN1CCCC1)c1ccccc1 2325849577 UCXNNVXXBRTUHY-HSZRJFAPSA-N 477.996 5.288 0 50 JKAA O=C(Nc1c(F)cc(F)cc1Br)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 826507 MSQDGKOKFXHPEC-UHFFFAOYSA-N 498.209 5.103 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)sc(C)c1C 997761 CSOLYTNDTAHOMN-UHFFFAOYSA-N 478.452 5.115 0 50 JKAA O=S(=O)(c1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1)N1CCCCC1 1031877 ISVRTELSWDEJHL-UHFFFAOYSA-N 467.538 5.747 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3cccnc3)nc3c(C)cc(C)cc23)sc(C(C)=O)c1C 1073740 JIFVVDRKJVRPAV-UHFFFAOYSA-N 487.581 5.915 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1 1076962 VEVRWPFZCNRAQU-UHFFFAOYSA-N 473.385 5.932 0 50 JKAA CSc1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 1137054 ABFKXNALUHOCOZ-UHFFFAOYSA-N 488.634 6.056 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@@H]12 1172323 XVKFBCBMADPPJO-ZTESRENESA-N 469.540 5.493 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 1184125 JUDMSWWUPLGUHT-NYYWCZLTSA-N 457.349 5.423 0 50 JKAA O=C1CCCc2oc3c(cc(NS(=O)(=O)c4ccc(Br)cc4)c4ccccc43)c21 1200637 HJSLLIYFRAJNSO-UHFFFAOYSA-N 470.344 5.668 0 50 JKAA Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)c(Br)c1 2081519 ZSNLTDHFZCNJPD-UHFFFAOYSA-N 486.196 7.532 0 50 JKAA CC[C@H]1CCc2c(sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)c2C(N)=O)C1 2085660 VAPDNFWQOLJRJS-LBPRGKRZSA-N 455.407 5.466 0 50 JKAA CC(C)N(C(=O)Nc1ccc(Cc2ccc(NC(=O)N(C(C)C)C(C)C)cc2)cc1)C(C)C 2171365 JRNUNVRSACHTCR-UHFFFAOYSA-N 452.643 6.579 0 50 JKAA Cc1cccc(NC(=O)COc2ccccc2C(=O)NC(c2ccccc2)c2ccccc2)c1C 2862955 CIGZEGGTHRMJQZ-UHFFFAOYSA-N 464.565 5.840 0 50 JKAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)cc(Cl)c4)cc3N2)cc1 2883724 YAEPHBMHEXSVIS-WMZOPIPTSA-N 469.294 6.411 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2cc(Cl)ccc2Cl)cc1 2885323 COUVABWXHIBHHC-UHFFFAOYSA-N 497.831 6.098 0 50 JKAA Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 9113610 ILGBLDBFVIRNHK-UHFFFAOYSA-N 458.587 5.523 0 50 JKAA COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n2)cc1 9235827 QRIXGSCRLMQWJZ-UHFFFAOYSA-N 474.630 5.679 0 50 JKAA CCOC(=O)c1[nH]c2c(c1CCc1cccc(OC)c1)C(=O)C[C@@H](c1ccc(OCC)cc1)C2 9559846 ZEHMHMDTFUWMSU-FQEVSTJZSA-N 461.558 5.297 0 50 JKAA Cc1nc2ccc(N3C(=O)c4cccc(N5CCN(C[C@H](C)c6ccccc6)CC5)c4C3=O)cc2s1 11973999 KUOPFDDAOIWZOP-IBGZPJMESA-N 496.636 5.331 0 50 JKAA Cc1ccccc1OC[C@H]1CCCN(C(=O)CC[C@]2(Cc3cccc4ccccc34)CCC(=O)N2)C1 12164334 BNEPVIAQBWCKIV-DLLPINGYSA-N 484.640 5.437 0 50 JKAA Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)N(Cc3ccsc3)C2)n1 12203663 NAVQLZJDCMOKGS-YADHBBJMSA-N 494.711 5.455 0 50 JKAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2CCCc1ccccc1 14752079 GWCSKJWKZMBRHM-WMZHIEFXSA-N 492.620 5.031 0 50 JKAA COc1cc(CN2CCOc3ccc([C@H](O)c4ccncc4)cc3C2)ccc1OCc1ccccc1 14993422 WEUMJDXTLSRJIV-SSEXGKCCSA-N 482.580 5.146 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc(F)c(F)cc2F)CC1 15069796 YVYMSNNHWFGCMF-HSZRJFAPSA-N 486.559 5.401 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1OC 19880758 JNRIDGBHUXHNHD-VGSWGCGISA-N 471.376 5.770 0 50 JKAA COc1cc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)ccc1OC(F)F 20604415 MFEYGKPPURYLOZ-UHFFFAOYSA-N 493.388 5.723 0 50 JKAA COC(=O)CN1[C@@H](c2ccc(OC)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 49573783 GMAZHLAXPHSAOU-RPWUZVMVSA-N 467.363 5.146 0 50 JKAA COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)C4CC4)[C@H](c4cccc(F)c4)C3=C(O)C2)cc1 100903600 ZEIMMRHLHQEASM-ONOMSOESSA-N 482.555 6.794 0 50 JKAA CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 101391579 FVQWKJIQANKNAA-PPSLNNBKSA-N 489.571 5.711 0 50 JKAA CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]6(C)CCC(=O)OC(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3 248340580 VAPKIVYIZQDLCT-YPAUXUMISA-N 456.711 7.172 0 50 JKAA COC(=O)c1cn(C[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]32)cc2c(O)nnc1-2 409415337 BJFMLQOTWLSHOA-KEKPKEOLSA-N 461.606 5.709 0 50 JKAA Cc1cc(OCC(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)ccc1Cl 1857798913 GCTHGAKNXPJQDV-HXUWFJFHSA-N 453.369 6.110 0 50 JKAA C[C@@H]1CN(C(=O)c2csc(-c3cc4ccccc4o3)n2)CCc2cc(Br)c(O)cc21 1875352556 LGRMYWTXHFPKHA-CYBMUJFWSA-N 483.387 5.826 0 50 JKAA CN(c1ccccc1NC(=O)c1cccnc1NCc1ccn(CC(F)(F)F)n1)C1CCCC1 2325825222 JDDBNADSPXRASE-UHFFFAOYSA-N 472.515 5.084 0 50 JKAA COc1cc(-c2nc(-c3cccc(Cl)c3)nn2C[C@@H]2CCCCO2)c(OC)cc1Br 2325828253 CAJZLYGKTITBMY-INIZCTEOSA-N 492.801 5.614 0 50 JKAA O=C(COc1cccc2ccccc12)Nc1ccccc1NC(=O)COc1cccc2ccccc12 675035 QWTUCFDQTNHWHB-UHFFFAOYSA-N 476.532 6.028 0 50 JKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 755021 KXNYOATZXIVJFW-UHFFFAOYSA-N 477.611 5.390 0 50 JKAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1 1057273 ADARGRNXBAKVEU-UHFFFAOYSA-N 468.355 5.183 0 50 JKAA S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccc(Br)cc1 1071960 IMMYIGPZJIVKNU-UHFFFAOYSA-N 467.392 5.687 0 50 JKAA CCOC(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)ccc1Cl 1135234 GXZMZYPHPGZNEO-WMHWHAQNSA-N 485.967 5.262 0 50 JKAA CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 1142452 YLIUWVXQNHEXRI-UHFFFAOYSA-N 479.433 6.038 0 50 JKAA CC(=O)c1cccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 1161445 LRGCJARCSFJYPD-UHFFFAOYSA-N 491.396 5.026 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4)cc3n2)cc1OC 1216605 HHOKHOGXJDXEJR-UHFFFAOYSA-N 476.842 5.338 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1ncnc2sc3c(c12)CCC3 1927128 PKZLRUFHRRRWFC-UHFFFAOYSA-N 495.651 5.816 0 50 JKAA COc1ccc(C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)cc1 2027664 ZQPYWBHUAROVDY-UHFFFAOYSA-N 462.933 5.072 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 2088124 POJYDZDLQUIASL-LSDHHAIUSA-N 488.819 6.468 0 50 JKAA O=S(=O)(c1ccccc1)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)c1ccccc1 2204328 XXXXUNMGBLAEHU-JOCHJYFZSA-N 456.567 5.051 0 50 JKAA aggregator COc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2-c2ccccc2)cc1OC 2336361 FIMROYJEPULGHA-UHFFFAOYSA-N 482.403 6.006 0 50 JKAA O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1 2737139 ROQJIZBPQQMTHP-UHFFFAOYSA-N 490.376 5.766 0 50 JKAA Clc1c(Br)c(Br)c(Cl)c(Br)c1Br 3123632 ZFQCODABQWEQLM-UHFFFAOYSA-N 462.588 6.043 0 50 JKAA CCOP(=O)(OCC)[C@H](Nc1ccc(I)cc1)c1ccc(O)cc1 3877416 IRCZNCWTQPJWEE-KRWDZBQOSA-N 461.236 5.374 0 50 JKAA COc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)OCc4ccco4)cc32)c1 8609423 OIMCMYAKOIBMIW-UHFFFAOYSA-N 471.534 5.957 0 50 JKAA O=C(/C=C/c1cc(Cl)ccc1Cl)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 8765671 CAZKODSBQUGPPY-LZCJLJQNSA-N 458.197 6.999 0 50 JKAA O=C(COc1cccc(C(F)(F)F)c1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 8765672 SUBCNNDXGDGBOS-UHFFFAOYSA-N 460.399 5.789 0 50 JKAA CCOc1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)ccc1O 11910786 FVDANEAZESNHHT-DEOSSOPVSA-N 496.648 5.587 0 50 JKAA COc1cccc(C[C@H](C2CCN(CCCc3ccccc3)CC2)N(C)C(=O)c2ccccn2)c1 12036513 DVCFQHQXGAPCOL-GDLZYMKVSA-N 471.645 5.118 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1cc(F)ccc1F)CC2 12163051 FMWJTLMBOZODNI-RPWUZVMVSA-N 468.569 5.060 0 50 JKAA Cc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(C(=O)/C=C/c1cccs1)C2 14887984 WDJVNDAUHABYTJ-MHNQQFQPSA-N 475.610 5.573 0 50 JKAA Cc1[nH]c2c(C(=O)N(Cc3ccc(OCc4cccnc4)cc3)C[C@@H]3CCCO3)cccc2c1C 14888484 WLQSXJAZYFOGDF-VWLOTQADSA-N 469.585 5.580 0 50 JKAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)c2c(F)ccc(F)c2F)C3)c1 15000804 RORFIRCNPITETI-MRXNPFEDSA-N 457.423 5.155 0 50 JKAA CCOc1ccccc1N1CCN(Cc2cc3oc(C)c(-c4ccccc4)c3cc2OC)CC1 16677708 GVEXPMUNHZZFPN-UHFFFAOYSA-N 456.586 6.138 0 50 JKAA COc1ccccc1/C=C/C1=NN(c2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccccc2OC)C1 22019116 SCGZRLNUPWUDLH-SDNYCIMKSA-N 486.921 7.397 0 50 JKAA Cc1cc(N2CCN(Cc3ccccc3)CC2)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1 23114958 XNEYUNSSLRWWFT-UHFFFAOYSA-N 451.496 5.046 0 50 JKAA O=C(N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)Oc1ccc(Br)cc1 25692283 ALYBYXDOXVGKFB-ZDUSSCGKSA-N 472.981 5.999 0 50 JKAA COc1cccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Br)cc2)c1 25783995 NUOVBOQYXRKQLB-RPWUZVMVSA-N 487.357 5.262 0 50 JKAA CC(C)(C)c1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1 90549956 JIWBCHGVZITSFJ-UHFFFAOYSA-N 457.209 7.606 0 50 JKAA C[C@H](O)c1cccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccco2)C[C@H]3C(F)(F)F)c1 101192631 GPIAKAISVYDFDB-XEGUGMAKSA-N 454.836 5.095 0 50 JKAA COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 101418303 PMCHHCDXVNGUTR-YDNHHRFVSA-N 467.952 5.772 0 50 JKAA Cc1csc(C2=C(O)CN(C[C@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)C2=N)n1 229710570 DJRKITNSJBJXKM-RNCAPKPVSA-N 463.691 6.847 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H](C(C)(C)C(=O)O)[C@](C)(CC(=O)O)[C@H]3CC[C@]12C 253607829 IEDYCIDJMALOQO-PJANCXAISA-N 476.742 7.899 0 50 JKAA CSc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1 254615587 QCSIKCTWVCXWFQ-HTAPYJJXSA-N 494.609 6.037 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2[C@H](O)C[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257349275 MYTBRYDTPUQNOA-GIJRANQESA-N 458.727 7.032 0 50 JKAA O=C1C[C@@H](c2ccccc2OCc2ccccn2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 409415324 ASKYFEBRYANDHF-QFIPXVFZSA-N 485.923 5.692 0 50 JKAA biogenic CC[C@H](Sc1nnc2c(n1)[C@H](C)c1ccccc1-2)C(=O)Nc1nc(-c2ccccc2)cs1 1772491222 SGPRAIBAUONMBL-KUHUBIRLSA-N 459.600 5.637 0 50 JKAA CCOc1c(Cl)cc(C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1Cl 1857799322 WGSKYGKFGHZUJX-SFHVURJKSA-N 487.814 7.089 0 50 JKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)OCCC34CC5CC(CC(C5)C3)C4)ccc2C)c1 1875254375 MVZLLQCDUWVPKZ-UHFFFAOYSA-N 467.631 5.868 0 50 JKAA O=C(N1CC[C@H](C(F)(F)F)C2(CCOCC2)C1)C1(Oc2ccc(Cl)cc2)CCCCC1 1875347313 TXOUQESHPGXUCO-IBGZPJMESA-N 459.936 5.629 0 50 JKAA COc1cccc(COc2cccc(NC(=O)c3ccc4c(Br)cccc4c3)c2C)c1 1875359611 KTRISLNLWBDVKQ-UHFFFAOYSA-N 476.370 6.751 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Cl)c(Cl)c1 1139896 PVAAAVQDSZFSSZ-UHFFFAOYSA-N 475.703 5.070 0 50 JKAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCC(C)C)cc1)S(=O)(=O)c1ccccc1 1205302 YXRZWHLNZJWSKQ-UHFFFAOYSA-N 471.022 5.430 0 50 JKAA CCOC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)CCC(=O)OC)[C@@H]3CC[C@@H]2C1 1574299 LTOKGLVQQWOVDK-XMSTVQDJSA-N 474.638 5.875 0 50 JKAA COC(=O)c1c(NC(=O)c2cc3cc(OC)ccc3oc2=O)sc2c1CC[C@H](C(C)(C)C)C2 1791776 SGZMOUBLFOEYQH-AWEZNQCLSA-N 469.559 5.053 0 50 JKAA CCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(CCCN(C)C)c2ccccc12 1853599 XAJXGPFUFXDVJZ-UHFFFAOYSA-N 468.641 6.979 0 50 JKAA O=C(NC(=S)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(Cl)cc1Cl 2136886 BDFXJCZNPDJEHS-UHFFFAOYSA-N 450.391 5.183 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)c1ccccc1 2218868 FXGNDISHPZTNIP-UHFFFAOYSA-N 467.015 5.954 0 50 JKAA CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC 2805929 ATCIIGDYKFPLTC-QGZVFWFLSA-N 498.815 6.958 0 50 JKAA O=C1OC(c2ccccc2)=N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 2824931 RXDKUMOFYGEROX-RRAHZORUSA-N 467.528 6.551 0 50 JKAA CC(C)(C)c1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2860805 PCELDOITYMCVPK-RUZDIDTESA-N 485.511 5.704 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccccc1Cl 2978895 BNJXURZYPZKWEN-UHFFFAOYSA-N 457.942 6.428 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 2983629 YXPOGNWRJYVKIX-UHFFFAOYSA-N 461.612 6.269 0 50 JKAA Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1 8673871 DOFOILQGVSXXPY-UHFFFAOYSA-N 461.612 5.907 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2)cc1OC 8817114 KURWRDBUDQATTN-GBXCKJPGSA-N 489.786 6.906 0 50 JKAA CCn1nc(C)c(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1C 12513638 YMGGJDRKGJDHOG-HHHXNRCGSA-N 480.628 5.156 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OC(C)C)c1C 13953862 AFPHUMKJSWPLJM-UHFFFAOYSA-N 460.640 5.259 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC3CCSCC3)cnc2n1Cc1ccco1 14540526 QUIRFITUJQBSMC-UHFFFAOYSA-N 490.585 5.024 0 50 JKAA Cc1ccc([C@@H]2Cc3c(C(=O)NC(C)(C)CO)c(=O)cc(C)n3-c3ccc(Cl)cc3S2)s1 15072240 SASZJDAQMWMNKH-NRFANRHFSA-N 489.062 5.059 0 50 JKAA COc1ccccc1-c1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c2ccccc2n1 20310731 DVVDYMUTIXKYFN-UHFFFAOYSA-N 465.553 5.075 0 50 JKAA CC(C)(C)[C@H]1CCc2c(C(=O)Nc3sc4c(c3C(=O)NCc3ccccc3)CCC4)csc2C1 20467868 JLPLOEQXFZONNU-SFHVURJKSA-N 492.710 6.632 0 50 JKAA CN(Cc1ccc(F)c(F)c1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 55166561 GWFZVZIGKOOICY-UHFFFAOYSA-N 471.964 5.518 0 50 JKAA CCCC[Sn](/C=C/C=C/P(=O)(OC)OC)(CCCC)CCCC 169836047 ZRVREUAZRONXMR-XKXYBVCISA-N 451.176 6.931 0 50 JKAA Cc1ccc(OC[C@@H](O)CN2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@H]42)cc1 248000859 DBPRTXMMIJEAHQ-PWUYWRBVSA-N 458.646 6.130 0 50 JKAA ClC1=C[C@@H]2[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3[C@@H]1[C@H]1C3c4ccccc4C(c4ccccc43)[C@@H]21 254566304 KAXAVPHOMPMETI-PMXREOFTSA-N 495.065 8.416 0 50 JKAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12 1848442660 DSIFFPZQPODYPH-HSZRJFAPSA-N 482.536 5.588 0 50 JKAA COc1ccccc1/C(C)=C/C(=O)NC1CCC2(CC1)CCN(C(=O)C[C@@H](C)CC(C)C)C2 1875337891 INPRSHMKLAIMFS-KUJHPBIWSA-N 454.655 5.448 0 50 JKAA CC(Cl)=CCSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1 2049344953 CWSBHLNWCAWYIZ-UHFFFAOYSA-N 482.774 5.533 0 50 JKAA CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(OC)c2ccccc12 684766 IDLNLOAVRQKJEK-RUZDIDTESA-N 472.570 5.647 0 50 JKAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(Br)c2)cc1 716867 ZOZXMACHWZWICI-VWLOTQADSA-N 475.386 6.117 0 50 JKAA biogenic,in-vitro O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(-c2ccc(Br)cc2)o1 1104854 PJDHZPDDEODATR-UHFFFAOYSA-N 467.344 6.275 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 1139589 BXVSXPNRUCTEIK-UHFFFAOYSA-N 490.547 5.719 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1-c1cccc(C)c1 1147067 ROPPKXPRTWRKRI-UHFFFAOYSA-N 465.804 5.420 0 50 JKAA Cc1cccc(N2C(=O)c3ccc(C(=O)O[C@H](C(=O)c4ccccc4)c4ccccc4)cc3C2=O)c1 1160247 WTDYURJYOXIDPN-MHZLTWQESA-N 475.500 5.577 0 50 JKAA O=C(NCc1ccccc1Cl)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2090645 LFZICKDOFNFADC-UHFFFAOYSA-N 451.751 6.248 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CC[C@@H](C)C4)c3ccccc3n2)s1 2112187 YNXUUGHGTDSDIC-OAHLLOKOSA-N 490.650 6.751 0 50 JKAA C[C@H](NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2)cc1 2439090 YSASMFKHCLMICG-RBTNQOKQSA-N 474.560 5.438 0 50 JKAA Cc1nn(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C)c1Sc1ccc(Cl)cc1 2690587 SNFMTWRYYUCGOL-UHFFFAOYSA-N 486.946 7.679 0 50 JKAA COC(=O)c1cc(C)sc1NC(=O)c1cc(-c2cccc(C)c2)nc2ccc(Br)cc12 2730488 SCWKMFQWEGJITK-UHFFFAOYSA-N 495.398 6.382 0 50 JKAA COc1cc(NC(=O)CSc2nccc(-c3ccc(Br)cc3)n2)ccc1OC(F)F 2805470 SGWTXVMWUPGOPM-UHFFFAOYSA-N 496.333 5.247 0 50 JKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccccc1I 2855666 WCERCKTYZONTJO-UHFFFAOYSA-N 490.753 6.474 0 50 JKAA COc1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 2868553 MAQILIXUYJRHMU-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA COc1cccc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1OCc1ccccc1 2874204 CCZZENSVABPWJH-HSZRJFAPSA-N 458.543 5.351 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1cccc(Cl)c1 2983054 BBHOGDFIUFJTGX-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA CC(=O)Nc1cc(C(=O)N2CCC[C@H](c3ccccc3)C2)c2c(c1)nc(C)n2Cc1ccccc1 11789867 IOTYEACMUAHQBQ-DEOSSOPVSA-N 466.585 5.371 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc3nccnc23)CC1 11982985 KCEMGULIHRKBFC-HHHXNRCGSA-N 486.591 5.266 0 50 JKAA CC(=O)Nc1cc(CNCc2cccc(-c3ccccc3C)c2)cc(C(=O)N2C[C@H](C)O[C@H](C)C2)c1 12283713 SMYWREYCTNQTAE-SZPZYZBQSA-N 485.628 5.160 0 50 JKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1 13616682 ZYSCGBHEJCHZKB-XMSQKQJNSA-N 453.361 5.572 0 50 JKAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@@H](C)CC(C)C)cnc2n1CCc1ccccc1 14535165 PFVIWVDGUVGGGB-CVDCTZTESA-N 492.620 5.030 0 50 JKAA Cc1cccc(-c2cccc(C(=O)NC[C@H]3CCC4(CCN(Cc5ccccc5)CC4)O3)c2)c1 14879033 AUFUVIJQBADBAB-MUUNZHRXSA-N 454.614 5.606 0 50 JKAA CCCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1cccc(I)c1 15770078 KACXEMACYQLVBB-UHFFFAOYSA-N 490.408 7.380 0 50 JKAA CCCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccc(C)cc2)cc1OC 18254763 JFORIFKKTRKRMS-SANMLTNESA-N 487.625 5.361 0 50 JKAA Cc1ccc(Cn2cc(Br)c(NS(=O)(=O)c3cc(Cl)ccc3Cl)n2)cc1 20367438 CCXTXCLNPQKASZ-UHFFFAOYSA-N 475.195 5.110 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3cc(-c4ccccc4)[nH]n3)ccc2c1NC(=O)C1CC1 55245182 ZHJMQWSPSOLCGV-HNNXBMFYSA-N 489.601 5.015 0 50 JKAA 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)CC[C@@]2(C)[C@H](O)[C@@H]1O 95635589 CDDWAYFUFNQLRZ-PYGUEMQESA-N 474.726 5.083 0 50 JKAA in-vitro Cc1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccccc2-c2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1 100742144 YHWLBIAXDWQCMA-WNJJXGMVSA-N 489.527 5.580 0 50 JKAA BrC1(Br)C2CC3C[C@H]1C[C@H](C3)C2(Br)Br 100858061 WWNRDFPPQAVIHL-BWWPFHEWSA-N 451.822 5.025 0 50 JKAA Cc1cc2oc(=O)c3c(c2cc1OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)CCCC3 245327800 RINSIIGSFWCSTA-IYARVYRRSA-N 469.578 5.217 0 50 JKAA COc1ccc(CN2CCC(N3CC(O)=C(c4nc(-c5ccccc5)cs4)C3=N)CC2)cc1 252537634 LXCSNURUQYCZQR-UHFFFAOYSA-N 460.603 5.045 0 50 JKAA CCc1ccc([C@@H](C)N(Cc2nc(C)c(C)o2)C(=O)c2cn(-c3cccc(Cl)c3)nn2)cc1 1875340814 TWOJRPWQUFZOHO-QGZVFWFLSA-N 463.969 5.492 0 50 JKAA CC(C)c1ccc(-c2noc(CCC(=O)Nc3ccc4[nH]c(-c5ccncc5)nc4c3)n2)cc1 1875353084 WGFQAPXVZJZZEU-UHFFFAOYSA-N 452.518 5.370 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(C)cc3)on2)cc1 2050024931 IUGSUZSGSHOZCS-UHFFFAOYSA-N 478.552 5.831 0 50 JKAA COc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccc(Br)cc23)c(C)c1 1068422 MFUNEOCNMHSYRH-UHFFFAOYSA-N 451.320 6.135 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2ccncc2)cc1 1143726 AGFAAVMAFCZKTO-UHFFFAOYSA-N 459.575 5.021 0 50 JKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OCC)c(Cl)c4)cc3n2)cc1 1167268 LSZJIFZEMIPZPK-UHFFFAOYSA-N 450.926 5.432 0 50 JKAA CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc(OC)cc2)c2ccccc2)C[C@H]1C 2273291 HLIBWYZVFMRSJC-SKCUWOTOSA-N 470.613 6.789 0 50 JKAA Cc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C(=O)c4ccccc4)c4ccccc4)cc3C2=O)c(C)c1 2593754 PVQGWEOXNUMWEM-MUUNZHRXSA-N 489.527 5.885 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)sc2cc(C(C)(C)C)ccc12 2735525 YMZQNFVNKSOHDW-MOPGFXCFSA-N 456.007 6.771 0 50 JKAA O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccnn1COc1ccccc1Cl 2799833 RQPFLOZTDGMTDN-UHFFFAOYSA-N 450.854 5.036 0 50 JKAA Cc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccc(Oc4ccccc4)cc3)[nH]2)cc1 2894267 QPQCFRIIUPTOSJ-UHFFFAOYSA-N 494.594 9.304 0 50 JKAA O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1sc2ccccc2c1Cl 2969938 AQUBITWHIQXWGU-UHFFFAOYSA-N 483.774 7.378 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)c1 2991172 OESPJPHOWURQTL-UHFFFAOYSA-N 475.639 6.577 0 50 JKAA CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1 4097449 XXLZPUYGHQWHRN-RPBOFIJWSA-N 478.633 5.008 0 50 JKAA investigational O=C(CSc1nc2ccccc2[nH]1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 6460603 WEBYHQMGMAUVAF-UHFFFAOYSA-N 476.627 5.164 0 50 JKAA O=C(c1nn(C23CC4CC(CC(C4)C2)C3)cc1Br)N(c1ccccc1)c1ccccc1 8431380 MZSVHWOXXVOEBI-UHFFFAOYSA-N 476.418 6.549 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3ccccn3)c3ccccc3n2)c1 8450733 YKDYVTHKAQGGBZ-UHFFFAOYSA-N 456.571 5.458 0 50 JKAA CCCCOc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)cc1 8455459 OALGDAAICYCCFQ-RUZDIDTESA-N 489.469 5.501 0 50 JKAA CC(C)Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2)cc1 9761214 ZKVPMVMWGVVFFU-DEOSSOPVSA-N 461.631 7.565 0 50 JKAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cc(F)ccc3F)CC2)[C@H]1OC 11981711 JVMRLMTXGLHJPF-SXOMAYOGSA-N 492.566 5.007 0 50 JKAA CSc1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 13586566 JNBBJUHCODFLEG-DEOSSOPVSA-N 451.680 5.285 0 50 JKAA in-vitro Clc1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1 13766245 IETQAJNQIGSOHS-GDLZYMKVSA-N 474.995 7.548 0 50 JKAA Cc1onc(-c2ccccc2)c1C(=O)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1 14992118 DBHJOCLSCUZCPP-UHFFFAOYSA-N 491.595 5.657 0 50 JKAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 15769221 PHUWVMRBZMFEGD-UHFFFAOYSA-N 469.777 5.481 0 50 JKAA COc1cc(OC)c(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1Br 16677765 DILKKXWIKPXINY-QFIPXVFZSA-N 469.423 6.013 0 50 JKAA Cc1n[nH]c(O)c1[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)c1c(O)n[nH]c1C 20131479 DISFAFCBIWDRFD-UHFFFAOYSA-N 459.333 5.227 0 50 JKAA O=C(c1ccc(F)cc1)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN12 25560585 BQZFLOGGVURRFG-REWPJTCUSA-N 485.740 5.994 0 50 JKAA Cc1cc(=O)c(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c(CCc2ccccc2)n1Cc1ccccn1 102453605 JFNNKPNCFMQGJA-NJHZRGNWSA-N 483.656 5.426 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)CC2 242155949 WUPKGAKUJDLKFP-MFSJNOQSSA-N 487.543 6.062 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@H]2[C@H]1OC(C)=O 257359387 ZXMOVNUGIHNXOB-FHIPPVPTSA-N 488.753 7.581 0 50 JKAA COc1ccc2occ([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6F)coc5c43)c(=O)c2c1 263585848 NFJNFLWFAIKJCP-KRWDZBQOSA-N 484.435 5.155 0 50 JKAA biogenic CC(C)n1cc(CCCC(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc21 1775971289 HXKRJNBPERTMHH-HHHXNRCGSA-N 493.651 6.101 0 50 JKAA O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1cc(-c2ccc(Br)cc2)[nH]n1 1875353453 SWELAULERKVCNY-UHFFFAOYSA-N 459.307 5.030 0 50 JKAA O=C(NCc1ccccc1)Nc1ccc(Cc2ccc(NC(=O)NCc3ccccc3)cc2)cc1 640560 VQVCPWZJZFAVBX-UHFFFAOYSA-N 464.569 5.921 0 50 JKAA CCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccc(NC(=O)c4ccccc4)cc3s2)cc1 1151811 UHABHIMGRIMVIP-INIZCTEOSA-N 477.611 6.067 0 50 JKAA Cc1ccc(C(=O)Oc2cccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)cc1 1161630 PJVOBEPZNSXQCE-HCXPYDJZSA-N 485.539 5.611 0 50 JKAA O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1Sc1ccccn1)c1ccc(Cl)cc1 1170782 IDKKALMRHLQXGQ-DHIUTWEWSA-N 452.988 5.755 0 50 JKAA COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)cc1OC 1186909 FGYOAWYAGUWJFE-UHFFFAOYSA-N 453.292 5.527 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1207053 FYSXRDOASLSPDP-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA COc1cc(Cl)ccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 1216722 ZYRKTMPNDPXKMX-UHFFFAOYSA-N 464.806 5.469 0 50 JKAA O=C1[C@@H](Oc2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)N1CCc1ccc(Cl)cc1 1420864 SYMUWHHYQAVNFC-PKTZIBPZSA-N 456.325 5.296 0 50 JKAA COc1ccc(CSc2nnc(SCC(=O)Nc3cccc(Br)c3)s2)cc1 1476598 SQJMPTZTFBDZCL-UHFFFAOYSA-N 482.450 5.332 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc1 1742881 GYUJSIATLUCSGB-UHFFFAOYSA-N 467.641 6.113 0 50 JKAA COc1ccc2nc(C)cc(Nc3ccc(Oc4ccc5ccccc5c4Cl)c(Cl)c3)c2c1 2031307 PTQZXSZBYZRXQE-UHFFFAOYSA-N 475.375 8.548 0 50 JKAA CCOC(=O)C1=C[C@@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1ccc(C)cc12 2060869 FSIQDCLVHQRPMX-QHCPKHFHSA-N 475.657 5.685 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCC4)c3ccccc3n2)s1 2112194 OQYDFAVHLKDCCC-UHFFFAOYSA-N 462.596 6.115 0 50 JKAA COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)cc1 2292769 MBWXTTPEUIKTQQ-ROUUACIJSA-N 478.902 5.444 0 50 JKAA CCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1 2340750 JBSMMYJZCHKTHB-UHFFFAOYSA-N 479.620 7.681 0 50 JKAA O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1Br 2375686 HASODALXJAHEEL-UHFFFAOYSA-N 461.768 6.022 0 50 JKAA Cc1cccc2c(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3ccc(Cl)cc3)nc12 2388884 CYKTZWKJBZWNLM-UHFFFAOYSA-N 491.974 7.570 0 50 JKAA CCCCNCc1cc(Br)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 2863772 XTBCVZVRNZDHOC-UHFFFAOYSA-N 489.332 5.384 0 50 JKAA CCc1nn(-c2ccccc2)c2nc(-c3cccc(Cl)c3Cl)c3cc(OC)c(OC)cc3c12 2878728 WCBMWYAMDKMRDT-UHFFFAOYSA-N 478.379 7.127 0 50 JKAA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br 2898745 XZNNBZZZQKJFSU-DEDYPNTBSA-N 499.748 5.210 0 50 JKAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 2985989 HYWVZVPHFQEBFR-QQNJPBSNSA-N 481.901 6.320 0 50 JKAA Cc1cccc(Cn2c(SCc3ccc(C(=O)NCCc4ccccc4)cc3)nc3cccnc32)c1 8590235 UQFXZSMBAWNSOM-UHFFFAOYSA-N 492.648 6.053 0 50 JKAA COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 9158790 VVNRXHLRZKJTDX-FOVJLYNBSA-N 463.405 5.309 0 50 JKAA biogenic,in-vitro CCOc1ccc2nc(SCC(=O)Nc3cc4oc5ccccc5c4cc3OC)sc2c1 10077535 YQUBYVPQJGKWIY-UHFFFAOYSA-N 464.568 6.334 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(C(=O)/C=C/c1ccccn1)CC2 11786830 LHQPZUOCLXTUIW-FCAYZRQCSA-N 479.624 5.062 0 50 JKAA CN(Cc1nccs1)c1nc2cc3c(cc2cc1CNCc1ccc(C(F)(F)F)cc1)CCC3 12099763 HSNLHYJVMLFZQD-UHFFFAOYSA-N 482.575 6.125 0 50 JKAA Fc1ccc(CSc2nnc(C3CCN(Cc4cccs4)CC3)n2C[C@@H]2CCCO2)cc1 12099955 ASHVAYLJUFEWKB-NRFANRHFSA-N 472.655 5.330 0 50 JKAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc(Oc2ccccc2)c1 12151108 GUBUELQILWBMHA-OZXSUGGESA-N 486.641 5.615 0 50 JKAA COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(C)cc3)C2=O)ccc1OCc1ccc(C)cc1 15010671 QARKYZKEKRBWBF-YSMPRRRNSA-N 487.577 5.810 0 50 JKAA O=C1[C@H]([C@@H](c2ccc(Cl)cc2)N2CCCC2)C(c2ccc(Cl)cc2)=NN1c1ccc(Cl)cc1 19300233 DLUDALOJILUERW-UKILVPOCSA-N 498.841 6.851 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(Br)cc4)CC3)ccc21 19369757 NWQBQSOEHWICAQ-UHFFFAOYSA-N 462.435 5.895 0 50 JKAA aggregator C[C@@]1(c2ccc(Cl)cc2)Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 19880840 OZZGVOXPDPYDRF-GMAHTHKFSA-N 453.767 6.519 0 50 JKAA Cc1cccc2c(C(=O)N3CCN(c4ccccc4F)CC3)cc(-c3ccc(Cl)cc3)nc12 20418361 UTZQPHKJVBJXNX-UHFFFAOYSA-N 459.952 5.965 0 50 JKAA O[C@@H](COc1ccc(Cl)cc1Cl)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22942452 ITJVTCKCBYZQEQ-HSZRJFAPSA-N 471.428 5.140 0 50 JKAA COc1ccc(OC)c([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)c1 25583391 YBFHMFSAXAYUOQ-QPPBQGQZSA-N 483.337 5.848 0 50 JKAA C[S@](=O)C(C(=O)Nc1ccccc1-c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 101358575 UOPQAGPEGJJZOT-UUWRZZSWSA-N 468.578 5.345 0 50 JKAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C1=O 137793999 QUZFCEYKBMIPLK-FDFHNCONSA-N 487.770 6.006 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 239672476 BTEXYCIFIMRTSL-KXQNNZHESA-N 455.433 5.268 0 50 JKAA CCOC(=O)CN1[C@H](c2cccc(F)c2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 240407365 FLQVAQMVZKJFJC-DNQXCXABSA-N 469.354 5.667 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(F)c(Br)c2)cc1 248186474 HXRYCODFIMVKSY-GMAHTHKFSA-N 487.756 6.493 0 50 JKAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)Cc1c(C)c2cc3c(C)coc3cc2oc1=O 253410996 OBGCISVGZLIAHW-QHCPKHFHSA-N 470.525 5.382 0 50 JKAA biogenic CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](OC(=O)CCC)[C@@H](NC(C)=O)[C@@]4(C)CC[C@H]32)C1 1772492251 JRXLFNJQTLWQPW-RECAIYCCSA-N 487.681 5.488 0 50 JKAA Cc1c(-c2nc(-c3ccc(NC(C)(C)C)cn3)nn2C2C[C@H](C)O[C@@H](C)C2)cnn1C1CCCC1 1875347915 WCDYOYPKWMTNIR-ROUUACIJSA-N 477.657 5.966 0 50 JKAA Cc1cc(-n2ccnc2)ccc1CSc1nnc(Nc2ccc(SC(F)F)cc2)s1 1875353071 VUWVRQBOFSQWBC-UHFFFAOYSA-N 461.588 6.383 0 50 JKAA CCCc1ccc(-c2cc(=NC(=O)c3ccc(C)c(NC(=O)c4ccccc4F)c3)[nH][nH]2)cc1 2325875254 LIVUSURJQUAHIB-UHFFFAOYSA-N 456.521 5.403 0 50 JKAA COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 994764 SCWCPQLRZCDJJZ-UHFFFAOYSA-N 467.344 5.765 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc2c(Br)cccc12 1096461 BMHBQLPYJSZYFJ-UHFFFAOYSA-N 479.296 5.710 0 50 JKAA COc1cc(NC(=O)COc2ccc3ccccc3c2Br)c(OC)cc1Cl 1125354 ORSIBUGLYXOOOL-UHFFFAOYSA-N 450.716 5.290 0 50 JKAA COc1cc(Cl)cc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c1OC 1159187 RSZQTJFGSOPDLR-KRWDZBQOSA-N 495.786 5.197 0 50 JKAA Cc1cccc(C)c1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 1220752 HDQONBGBVVSPNB-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2c1=O 1780036 XTDANXCVHMDHAQ-UHFFFAOYSA-N 474.818 6.360 0 50 JKAA biogenic CCOc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Cl)cc1 2454388 ZUUCBZYVGCQNDF-UHFFFAOYSA-N 465.966 5.112 0 50 JKAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1Cl 2505585 GQCANHDOGYQXNY-JOCHJYFZSA-N 456.325 6.048 0 50 JKAA CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1cccs1 2865602 DKRVLPAGVRFWQU-UHFFFAOYSA-N 461.616 5.885 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cccc(Cl)c1 2979421 USSHKOUYKLIAIL-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)c1 2985323 CKZGQUGUINCWGZ-UHFFFAOYSA-N 487.625 6.726 0 50 JKAA O=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 3004378 DDNHSTTWFBJPLT-UHFFFAOYSA-N 486.578 6.137 0 50 JKAA Cc1oc2c(C)c(OCc3cnn(-c4ccccc4)c3)ccc2c(=O)c1-c1ccccc1Cl 3219795 VKHHAGSQKFKISD-UHFFFAOYSA-N 456.929 6.495 0 50 JKAA COc1cc(C(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc(OC)c1OC 8448805 XVEULAJVPRUYIG-UHFFFAOYSA-N 473.312 6.080 0 50 JKAA Cc1cc(C(=O)Nc2cccc(-c3nc(CNC(=O)[C@@H](C)c4ccccc4)c(C)o3)c2)c(C)o1 11784315 MIWWKFOYVXRYRG-KRWDZBQOSA-N 457.530 5.532 0 50 JKAA Cc1[nH]c2ccc(C(=O)N(Cc3cccc(OC[C@@H]4CCOC4)c3)Cc3ccccn3)cc2c1C 11786227 VBWHVWHLFJYQIG-HSZRJFAPSA-N 469.585 5.438 0 50 JKAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC[C@@H]2CN(C(=O)c3cc4ccccc4[nH]3)CC[C@@H]21 11787945 URBFMYLNDJWNSG-FPGHNAPASA-N 480.008 5.050 0 50 JKAA Cc1cc(C)n(Cc2ccc(C(=O)NCc3nc(-c4ccccc4NC(=O)C4CCC4)oc3C)cc2)n1 12041701 UNQBLMZBIHVYDS-UHFFFAOYSA-N 497.599 5.180 0 50 JKAA O=C(c1ccco1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(C/C=C/c2ccccc2)CC1 12192418 KSRIKUKNOFXISI-NRWLJYDGSA-N 454.614 5.921 0 50 JKAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 12383000 ICXPTXSWWHNEGP-UHFFFAOYSA-N 472.994 5.306 0 50 JKAA Cc1c(Cl)cccc1NC(=O)c1ccccc1OCC(=O)NC12CC3CC(CC(C3)C1)C2 16250022 IJNWCTRQWAFGHC-UHFFFAOYSA-N 452.982 5.365 0 50 JKAA CCOc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3F)s2)cc1 17138398 WCDZKTGBBOKYBX-UHFFFAOYSA-N 480.590 6.679 0 50 JKAA Cc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1S(N)(=O)=O 18188145 MHNLLHVEXJDNNI-UHFFFAOYSA-N 459.358 5.303 0 50 JKAA Cn1c(COc2ccc(Cl)cc2)nnc1SCc1csc(-c2cccc(C(F)(F)F)c2)n1 20427880 TXAQULWFNUJFLT-UHFFFAOYSA-N 496.967 6.482 0 50 JKAA COc1ccc(-n2c(/C=C3/C(=O)N(Cc4ccccc4)c4ccccc43)nc3ccccc3c2=O)cc1 32609530 JLNVMMREQHPQOG-LGUFXXKBSA-N 485.543 5.482 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccc(Br)c1 54956595 JJZGULZCCJUWPF-UHFFFAOYSA-N 450.380 5.024 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1Br 136636942 ZSNSUJOGBHDYGJ-PWRODBHTSA-N 483.749 5.154 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N[C@H](c1ccccc1)c1ccncc1 244626722 FRJRDFBRZUCSHA-PQHLKRTFSA-N 481.571 5.452 0 50 JKAA ClC1=C[C@@H]2[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3[C@@H]1[C@H]1C3c4ccccc4C(c4ccccc43)[C@@H]21 254566308 KAXAVPHOMPMETI-YJJVDDRESA-N 495.065 8.416 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=CC[C@@]2(O)C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)C[C@@H]3O 257349915 SLZZBNUTQBOBSD-OKYGERFQSA-N 472.710 6.067 0 50 JKAA CC(=O)O[C@@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@H]([C@H](C)CCC=C(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C 257357741 PQNTWKDHNSWVPU-LJWANXNMSA-N 468.766 8.740 0 50 JKAA COC(=O)c1ccc([C@@H](O)CSc2nnc(-c3ccccc3)n2[C@@H](C)c2ccccc2)cc1 1875336124 SMLKYMWIHIXKDU-MBSDFSHPSA-N 459.571 5.167 0 50 JKAA CCC[C@@H](NC(=O)c1ccc(-n2cnc3ccccc32)cc1)C(=O)Nc1cccc(N2CCCC2)c1 2325875464 SPYHHXPEKNDOJJ-AREMUKBSSA-N 481.600 5.163 0 50 JKAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)ccc1OCc1ccccc1 861178 LRWQNVWGQLFBDO-SANMLTNESA-N 478.589 5.558 0 50 JKAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3N2)c1 884196 AQBZFZDESRZZQR-PZJWPPBQSA-N 456.468 5.145 0 50 JKAA COC(=O)c1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 1122871 WGRIFXHTHSCAFV-RUZDIDTESA-N 467.521 5.250 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(Cl)cc3)cc2)cc1C 1166730 PTHHZVAKJJJBPO-KRWDZBQOSA-N 475.035 5.877 0 50 JKAA CCc1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 1194250 KUOOGWKNBUAARC-UHFFFAOYSA-N 472.994 5.053 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3cc(C)ccc3n2)cc1 2112610 IUVHKQHJDCWAQQ-UHFFFAOYSA-N 486.015 6.225 0 50 JKAA O=C(NCc1cccc(CNC(=O)c2ccc(-c3ccccc3)cc2)c1)c1ccc(-c2ccccc2)cc1 2114665 KCVMNCZRPJMVJN-UHFFFAOYSA-N 496.610 6.881 0 50 JKAA CCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCC(=O)NC(C)(C)C 2177961 YORTUJONWBDAQZ-UHFFFAOYSA-N 459.801 5.951 0 50 JKAA CCCC[C@@H](CC)c1nnc(NC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)s1 2781669 QFHNEDGVXYBRAO-LLVKDONJSA-N 463.957 5.997 0 50 JKAA Cc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3N2)cc1 2840334 HNEMSGXEOBXYRM-ZWKOTPCHSA-N 484.856 6.479 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(Br)c1)N(c1nc(C)c(C)s1)C3=O 2855611 VIABGWDQMPXZGQ-HXUWFJFHSA-N 495.398 5.995 0 50 JKAA COc1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1Cl 2871834 PYLQNGQWVSUESH-QHCPKHFHSA-N 463.892 5.961 0 50 JKAA COc1cccc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c1OCc1ccccc1 2874203 CCZZENSVABPWJH-QHCPKHFHSA-N 458.543 5.351 0 50 JKAA CCCCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 2934463 ISFBQYRNZNNFNY-UHFFFAOYSA-N 457.357 6.677 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C 2986346 FEBYGCCYSWFEIK-UHFFFAOYSA-N 465.347 6.443 0 50 JKAA C[C@H](Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1)C(=O)c1ccccc1 9371527 VFDWXUJPPVWZPS-UUWLMNJRSA-N 499.566 5.733 0 50 JKAA COc1ccc(/C=C/C(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@H]3CCOC3)C2)cc1 12002855 HKAYQDSHPXMDHM-LUFJGRFYSA-N 499.607 5.520 0 50 JKAA Cc1ccc(C(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3nc2N2CCC[C@@H](O)C2)cc1 14991940 ABVUUYOVBXHARZ-RUZDIDTESA-N 469.585 5.248 0 50 JKAA CC(C)CN1CCC(O)(c2ccc3oc(C(=O)N4CCC[C@H](c5ccccc5)CC4)cc3c2)CC1 15003668 QKRDGUZVVPWXRH-DEOSSOPVSA-N 474.645 5.782 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1Br 15723532 BOXQPXPBRZBEDC-UHFFFAOYSA-N 481.302 5.289 0 50 JKAA Cc1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccc(Br)cc2)cc1 16115120 IQWWJJZGZDEULE-KGENOOAVSA-N 469.766 5.821 0 50 JKAA COc1cc(CNCc2ccccc2)cc(Br)c1OCC(=O)Nc1ccccc1C 16447790 LWUPYUZCCDUHON-UHFFFAOYSA-N 469.379 5.073 0 50 JKAA Brc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccccc1)O2 25576923 WPYSAYANMIHQSO-RSXGOPAZSA-N 455.355 6.845 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C(=O)c2ccc(Cl)cc2)cc1 25577629 NDBVXOCSBHDYIO-XUZZJYLKSA-N 497.776 5.864 0 50 JKAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 137450086 UOSUWXZXOBIBSY-ILRDRHFLSA-N 455.576 5.185 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@]32C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 226240039 CNIDWERVVZMXIA-YKSBVNFPSA-N 466.324 5.351 0 50 JKAA Cc1ccccc1[C@H](C)c1noc(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1 238950640 ZFQSZIALBOIXIL-INIZCTEOSA-N 479.524 5.117 0 50 JKAA O=C(COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)c1ccc(-c2ccccc2)cc1 239434015 YWVHPAZXWVVKIL-OXXFDUNKSA-N 475.544 5.173 0 50 JKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 245226645 HDSSIKKOKLEAJW-CDORBJOZSA-N 499.532 6.746 0 50 JKAA CCc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 252013420 UKKSAVQEZUSJAA-VWNXMTODSA-N 467.794 6.907 0 50 JKAA CC(C)n1cccc1CN1CC(O)=C(c2nc(-c3ccc(Br)cc3)cs2)C1=N 252536290 IBQBOHZJTMDEDD-UHFFFAOYSA-N 457.397 5.717 0 50 JKAA COC(=O)C[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C 257348833 JFWMQMQYQMZQHZ-NJXDWVRRSA-N 476.654 5.318 0 50 JKAA CC(=O)Nc1ccc(OC(=O)Nc2ccc(C)c(NC(=O)Oc3ccc(NC(C)=O)cc3)c2)cc1 640779 MIVMVSYABGFBJO-UHFFFAOYSA-N 476.489 5.134 0 50 JKAA CC(=O)N(C(C)=O)c1ccc(Oc2ccc(Oc3ccc(N(C(C)=O)C(C)=O)cc3)cc2)cc1 808574 FGAAGMYETSAWBT-UHFFFAOYSA-N 460.486 5.070 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 1143692 DTSLKUZUPPPABN-ZQFKLAOWSA-N 462.332 5.133 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 1143697 DTSLKUZUPPPABN-QQNJPBSNSA-N 462.332 5.133 0 50 JKAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1 2052333 IPOSQYVUQDJPNY-UHFFFAOYSA-N 465.962 6.064 0 50 JKAA CCCCc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 2326414 IUISWFZIMQFKRL-UHFFFAOYSA-N 455.649 5.294 0 50 JKAA COc1cccc(NC(=O)CSc2nnc(CSc3ccccc3)n2-c2cccc(C)c2)c1 2510488 HIHGJPCWFDHHOW-UHFFFAOYSA-N 476.627 5.607 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccc(F)c2)sc(-c2ccccc2)c1C 2749172 NDGFUELWJGXJHF-UHFFFAOYSA-N 460.530 6.376 0 50 JKAA CCCc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)cc1 2783029 FRYKJYUHHNNDBK-JOCHJYFZSA-N 450.626 7.544 0 50 JKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccc(Cl)cc1Cl 2875336 RJFZYFLKFVFZMC-UHFFFAOYSA-N 459.354 6.296 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 2875693 DCNOSNVQLUBZRU-UHFFFAOYSA-N 499.423 5.904 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1 2882271 XYIYZNNHVQVUGE-UHFFFAOYSA-N 462.493 5.386 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1cc(Br)c(Br)o1)Nc1ccccc1-2 2912141 LWRHCXDOFTZKPG-OAHLLOKOSA-N 498.200 5.662 0 50 JKAA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc(Cl)c(C)c1 2946371 QUZOCCOVCZGDAB-KQWNVCNZSA-N 477.944 5.849 0 50 JKAA COc1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc(Cl)c1O 2977828 SIXQOZGOLSQGER-JOCHJYFZSA-N 496.951 5.841 0 50 JKAA Cc1cc(C)c(CSc2nnc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)n2C)c(C)c1 2999166 SMHIAELAKXENGH-UHFFFAOYSA-N 477.033 6.605 0 50 JKAA CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OC 8606659 DTKGQDOMJBLJCZ-HHHXNRCGSA-N 484.556 5.110 0 50 JKAA Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 9462171 AUMLYVVBYTUHHY-UHFFFAOYSA-N 488.343 7.185 0 50 JKAA CSc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1 11909412 OFSSATNUSVMOSQ-SANMLTNESA-N 476.690 5.046 0 50 JKAA COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)c3ccc4c(c3)c3ccccc3n4C)O2)CC1 12027144 KQOZZSDQHRYYKA-DEOSSOPVSA-N 497.639 5.284 0 50 JKAA COc1cc(CN(C[C@H]2CCCO2)C(=O)c2ccccc2OC)ccc1OC1Cc2ccccc2C1 12122420 HOJGGQIVJQFCHO-XMMPIXPASA-N 487.596 5.071 0 50 JKAA CCOCCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 12332257 KZXUNHOWKASYJR-JOCHJYFZSA-N 489.062 5.407 0 50 JKAA COCCN(Cc1cc2cc3c(cc2nc1-c1ccc(Cl)cc1)CCC3)C(=O)c1ccoc1 12508790 YLBYOBOXORRCOK-UHFFFAOYSA-N 460.961 5.926 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 13946296 AHJGXQHQQWXROZ-UHFFFAOYSA-N 472.010 5.605 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1cccc(Br)c1)CC2 19732437 IFKCDDVAEHMKOW-DEOSSOPVSA-N 472.810 6.267 0 50 JKAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1C 20417637 WEIACEQARKKBQJ-UHFFFAOYSA-N 478.599 5.036 0 50 JKAA CCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2ccc(Cl)s2)c(C(C)(C)CC)c1 20568881 AVLIWCBVBZYGJX-UHFFFAOYSA-N 486.143 6.914 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCc1cc(F)c(F)c(F)c1)CC3 20999147 RXJBMMZMWAIDCN-SFHVURJKSA-N 483.559 5.155 0 50 JKAA CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1 22171419 CKNUEZVRERNMIC-UHFFFAOYSA-N 485.993 5.375 0 50 JKAA CCCC[Sn](/C=C/CP(=O)(OCC)OCC)(CCCC)CCCC 169835379 XEUACRAFQWEUGP-UHFFFAOYSA-N 467.219 7.197 0 50 JKAA CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1CCc1ccccc1 242463673 DHAGXFYZMGWXRX-YIIWZEITSA-N 499.611 5.375 0 50 JKAA COc1cc(OC)c([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1OC 263588286 RFUUTEHUCCBNGB-GOSISDBHSA-N 460.505 5.329 0 50 JKAA O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccccc3Cl)n2)C1 1875389277 IKHYSDNFZOQENJ-OAHLLOKOSA-N 479.865 5.355 0 50 JKAA COc1ccc(NC(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)cc1OC 709082 GLHOATKNNJQVKI-UHFFFAOYSA-N 476.842 5.338 0 50 JKAA COc1cc(-c2nc(-c3ccc(NC(=O)c4cccc(Cl)c4)cc3)no2)cc(OC)c1OC 1165744 ZDFWFTXGWUXXFB-UHFFFAOYSA-N 465.893 5.335 0 50 JKAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl 1166938 YXHBVXIDXKAYDV-UHFFFAOYSA-N 497.831 5.154 0 50 JKAA C[C@]12C(=O)N(c3ccccc3OC(=O)c3ccccc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1179609 ZPUWDJQCCHPQML-LXLJADEGSA-N 485.539 5.693 0 50 JKAA CCOc1ccc(-n2c(SCc3ccc(F)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 1901863 QYLFWSYWJSBMAR-UHFFFAOYSA-N 466.603 6.156 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(Br)cc1 2052365 PNCUEUQQNCIGKN-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3)c1ccccc1 2277911 LVFXBQYLNHNIIO-UHFFFAOYSA-N 460.624 5.555 0 50 JKAA CCCCOC(=O)c1ccc(N[C@@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1 2672662 HHEHXAROPGEECG-PBAKHKOTSA-N 469.796 5.581 0 50 JKAA CCOc1ccc(-n2c(S)nnc2-c2cccc(COc3cccc(Br)c3)c2)cc1 2793530 QXRCAYVZAJILFZ-UHFFFAOYSA-N 482.403 5.963 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1cccc(Cl)c1Cl 2837693 GHXWVLHRWRVBDX-UHFFFAOYSA-N 489.815 6.625 0 50 JKAA CCCOc1ccc(-c2cc(C(=O)Nc3cccc(NC(C)=O)c3)c3cc(C)ccc3n2)cc1 2867459 SJBATJBVZBGHIS-UHFFFAOYSA-N 453.542 6.210 0 50 JKAA O=C(Nc1cccc(COC(=O)c2ccc(-c3ccccc3)cc2)c1)c1ccc(-c2ccccc2)cc1 2937727 WRTOYSAQBMKECD-UHFFFAOYSA-N 483.567 7.630 0 50 JKAA O=C(O)c1cc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)ccc1N1CCCCC1 2972635 KFWQPAZKWQEIIS-UHFFFAOYSA-N 488.154 5.789 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2cc(Cl)ccc2C)cc1 2994800 JQOFUDLEAJJURE-UHFFFAOYSA-N 489.062 5.061 0 50 JKAA CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 8869652 YCRDLLPFJPRHAF-JOCHJYFZSA-N 460.555 5.795 0 50 JKAA O=C(c1cc2cc(C3(O)CCN(Cc4cccs4)CC3)ccc2o1)N1CCc2ccccc2C1 11978413 NKRLJTOIKSXSJO-UHFFFAOYSA-N 472.610 5.176 0 50 JKAA Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@@H]2CN(C(=O)CCCc3ccccc3)CC[C@@H]21 12149336 VGJKRZFSXPUVNS-RPBOFIJWSA-N 471.601 5.126 0 50 JKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641452 WCMXLHFVAPXVDW-UHFFFAOYSA-N 455.583 6.317 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(-c3csc4c3CC[C@@H](C)C4)n2C(C)C)cc1 14057278 KVNCTMXSTXOTKG-MRXNPFEDSA-N 454.665 6.006 0 50 JKAA CCN(Cc1ccccc1)Cc1ccc2c(NC(=O)c3ccccc3F)c(C(=O)OC)sc2n1 14884805 VQNZEQCFALHORZ-UHFFFAOYSA-N 477.561 5.496 0 50 JKAA O=C(c1ccoc1)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCCc2ccccn2)C1 14889196 VCYULLCRVVIFHU-UHFFFAOYSA-N 496.588 6.213 0 50 JKAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4ccccc4F)CC3)ccc2o1 14992854 DQSUAODAPJGDPX-UHFFFAOYSA-N 474.532 5.316 0 50 JKAA CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1 20572725 SYMJIPPVCLRTQE-RTBURBONSA-N 459.681 5.505 0 50 JKAA Cc1cc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)nn1Cc1cccc(Cl)c1 20616375 ONFLQMAPEZULNF-UHFFFAOYSA-N 453.877 5.113 0 50 JKAA CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)Nc2ccc(C(C)=O)cc2)cc1 22258689 SHSZOGUEMFYCEU-QJDKABQBSA-N 482.580 6.034 0 50 JKAA N[C@H](c1ccccc1)[C@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 33990375 WNYJWNCRIROFLD-WOJBJXKFSA-N 488.453 5.444 0 50 JKAA COc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)c(-c3ccccc3)s2)cc1OC 144148746 NCGXWXHESUTTQQ-UHFFFAOYSA-N 476.554 5.764 0 50 JKAA C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[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]12 238740885 WCGUUGGRBIKTOS-SVIQAJTESA-N 456.711 7.090 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 239030887 CNHACNVJEKRLHF-ZSROULDLSA-N 455.683 5.761 0 50 JKAA Cc1nc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2cccc(C(=O)O)c2)N3)oc1C 252021496 YSEYIDAXQSRKGV-UJBQXCJOSA-N 493.585 5.087 0 50 JKAA O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253403048 GWSKIJJDNWRUHG-SFHVURJKSA-N 472.880 5.688 0 50 JKAA biogenic CC(=O)CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 253611209 IEVKDEIMGJZYNI-KUHAGAJLSA-N 470.738 7.919 0 50 JKAA O=C1c2ccccc2[C@@H](Nc2ccccc2)N1CCN1C(=O)c2ccccc2[C@@H]1Nc1ccccc1 334163527 VWVFMLGWCWDBLH-HNRBIFIRSA-N 474.564 5.520 0 50 JKAA CC(=O)Nc1cc(NC(=O)N(Cc2ccc(-c3ccc(F)cc3)s2)C(C)C)c(F)cc1F 729037851 ARWOHBRGZJEKMM-UHFFFAOYSA-N 461.509 6.233 0 50 JKAA Cc1cc(=O)c(O)c(-c2nc(-c3ccc(-c4ccccc4C(=O)O)o3)[nH]c2-c2ccccc2)o1 1848442768 IUQVMJOGWRJYEM-UHFFFAOYSA-N 454.438 5.336 0 50 JKAA Cc1oc(-c2ccc3ccccc3c2)nc1COC(=O)c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 1875353019 UPFOETKVJAGFIU-UHFFFAOYSA-N 477.495 6.843 0 50 JKAA Cc1ccc(C(=O)Nc2c(N)[nH]c(-c3ccc(Br)cc3)nc2=Nc2ccccc2)cc1 2050024833 BWTOVPCUGWONRV-UHFFFAOYSA-N 474.362 5.215 0 50 JKAA COc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1ccc(C)cc1)N1N=CNC1=N2 632264 BSCKHZHXHJBJQL-LOSJGSFVSA-N 456.933 5.461 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 689199 ZLOUCQWRCDCPOM-UHFFFAOYSA-N 481.733 6.299 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1144250 QIXXUHBPUYSSCQ-UHFFFAOYSA-N 452.576 5.008 0 50 JKAA Cc1cccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1C 1144902 MNLATDJRCMOWDC-UHFFFAOYSA-N 470.594 5.804 0 50 JKAA aggregator COc1ccc(C(=O)C[C@@H](Sc2ccc(Br)cc2)c2ccc(Cl)cc2)cc1 2077453 YDDKQAONJFLXBP-JOCHJYFZSA-N 461.808 7.218 0 50 JKAA CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1c(-c2ccccc2Cl)noc1C 2089605 UWOANTAZZKHQNK-UHFFFAOYSA-N 480.973 6.769 0 50 JKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4Br)cc3)oc2cc1C 2293404 WGUDWZCVBIVZDR-UHFFFAOYSA-N 480.387 6.001 0 50 JKAA CCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)c1 2861863 YNINXYSXINVBJS-RUZDIDTESA-N 473.500 5.475 0 50 JKAA Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(Cl)cc4Cl)cs3)cc2)no1 2862114 QIAOIODCUVBARD-UHFFFAOYSA-N 481.386 5.958 0 50 JKAA COc1c(F)c(F)c(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c(F)c1F 2880226 PMPDEWBGILFMKT-UHFFFAOYSA-N 452.791 5.410 0 50 JKAA CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4OC)ccc3Cl)nc2c1 2982100 PDQIKDGUDGOVBZ-UHFFFAOYSA-N 465.962 5.846 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccccc1 3130799 XEVBJIUFOGKGCA-AWEZNQCLSA-N 471.624 5.406 0 50 JKAA O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1ccc2c(c1)oc1ccccc12 9614345 DQHJRWZBLYHISZ-UHFFFAOYSA-N 451.566 7.071 0 50 JKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 9781162 WXZKGKOOZBXROH-KOZAUXTDSA-N 475.342 6.253 0 50 JKAA O=C1CC[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1Cc1cccc(C(F)(F)F)c1 12193005 RCWSECFAGYMHOM-QFIPXVFZSA-N 480.958 5.224 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)[C@@H]2CCOC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1)C2 12278463 YRAFLEUSHVDTMV-XXBNENTESA-N 481.017 5.050 0 50 JKAA Cc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)oc3C)nc3c(=O)[nH]cnc32)cc1 12462142 JCQYRYKNJKGRHC-UHFFFAOYSA-N 463.950 5.326 0 50 JKAA biogenic,in-vitro COC(=O)c1sc2nc(CN(C)[C@H](C)c3cccs3)ccc2c1NC(=O)c1ccc(C)cc1 15067601 LRTGZLMOULTZMX-MRXNPFEDSA-N 479.627 5.898 0 50 JKAA Cc1cc2nc(-c3ccc(NC(=O)c4cc(Br)ccc4Cl)cc3)oc2cc1C 15659804 PKLFPKHHLMZKIS-UHFFFAOYSA-N 455.739 6.780 0 50 JKAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 20562539 WUXHFAGERJAIAX-RTBURBONSA-N 457.954 6.517 0 50 JKAA CCC[C@H](C)COCCCN(Cn1c(=O)sc2ccccc21)Cn1c(=O)sc2ccccc21 25560519 WBYFRERJBFCNMP-IBGZPJMESA-N 485.675 5.200 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Br)ccc2OC)cc1 25783280 VQEOFPBVXJSSLJ-ZJSXRUAMSA-N 499.792 6.362 0 50 JKAA C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O 95561495 SNZQBBATMLGADX-VVUVUVSISA-N 468.678 6.499 0 50 JKAA Cc1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)c(C)c1 100721607 DARHRRKLYKFAEK-LBNVMWSVSA-N 477.516 5.375 0 50 JKAA CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1 101234826 MUSRTIADFPCYTQ-ZIADKAODSA-N 494.639 5.697 0 50 JKAA in-vitro O=S(=O)(c1cccc(-c2csc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1)N1CCCC1 1775977396 YMZJNUMPXYIJGD-UHFFFAOYSA-N 480.586 6.193 0 50 JKAA Cc1ccc(-c2cc(C(=O)NCc3ncc(-c4ccccc4)o3)c3cnn(C(C)C)c3n2)cc1 1776004945 SLNIPRMETLYKAR-UHFFFAOYSA-N 451.530 5.573 0 50 JKAA Cc1c(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)oc2ccccc12 2325853284 KMPFZAOKEUVEGY-SANMLTNESA-N 498.604 5.100 0 50 JKAA Cc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1 638199 ACXMFCPFCWFNLW-ZEQRLZLVSA-N 471.358 5.562 0 50 JKAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)Nc2ccc3ccccc3c2)C(C)C)cc1 846214 LZDCPTYAHAOBNC-MHZLTWQESA-N 495.579 5.494 0 50 JKAA O=C(COC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1)c1ccc(Cl)cc1 990475 RZWFDDONIDHHKR-UHFFFAOYSA-N 472.722 5.395 0 50 JKAA CCc1cc(C(=O)OC)c(NC(=S)Nc2nn(Cc3ccccc3F)cc2Br)s1 1117507 NBRPAFSHDHCHRX-UHFFFAOYSA-N 497.415 5.052 0 50 JKAA CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2c(C)cccc2C)cc1 1146186 CXMDBPBCSGSUFV-UHFFFAOYSA-N 472.614 5.604 0 50 JKAA COc1ccc(C(=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 1719554 LXYBRRVOIQFRRL-UHFFFAOYSA-N 452.550 6.728 0 50 JKAA COc1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)ccc1NC(=O)c1ccccc1Cl 1858824 UDWCRRFRAMTLBL-UHFFFAOYSA-N 493.003 6.666 0 50 JKAA O=c1oc2cc(OCc3ccc(Cl)cc3)cc(OCc3ccc(Cl)cc3)c2c2c1CCC2 2062434 KMWCPLADBHWMTO-UHFFFAOYSA-N 467.348 6.747 0 50 JKAA CCN(C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CC)c3ccccc3)cc2)cc1)c1ccccc1 2171971 MBYKRVCPEOTIRA-UHFFFAOYSA-N 492.623 7.394 0 50 JKAA COc1ccc2c(c1)-c1c(sn(-c3ccc(Cl)c(C(F)(F)F)c3)c1=S)C(C)(C)N2 2267371 HLVIIGDODQJDPT-UHFFFAOYSA-N 456.942 7.277 0 50 JKAA COc1ccc(C(=O)[C@@H](OC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)c2ccccc2)cc1 2329203 XCKHMKMFGMOWSN-HKBQPEDESA-N 493.559 6.308 0 50 JKAA CCOc1cccc2c1N(C(=O)/C=C/c1ccc(OC)cc1)C(C)(C)c1ssc(=S)c1-2 2372039 CPSYQMXNZZIRGM-SDNWHVSQSA-N 469.653 6.908 0 50 JKAA Cc1cccc(-n2c(S)nnc2-c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)F)c1C 2790953 NISOQKJKIADELR-HKUYNNGSSA-N 452.534 5.399 0 50 JKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4oc5ccccc5c4C)c3)nc2c1 2813993 JVUKWBZUWDPMCL-UHFFFAOYSA-N 469.566 6.547 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccc(C)cc2C)cc1 2837085 WLPAJLYIJOPUIL-UHFFFAOYSA-N 450.604 5.569 0 50 JKAA CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1CC 2867039 YFLFXKGFQBWITL-UHFFFAOYSA-N 492.432 5.079 0 50 JKAA O=C(Cc1ccccc1)N(c1ccccc1)c1ccc(N(C(=O)Cc2ccccc2)c2ccccc2)cc1 2893335 VUKGBFHIYRSDDG-UHFFFAOYSA-N 496.610 7.501 0 50 JKAA Nc1c(C(=O)c2ccc(Br)cc2)sc2nc(C3CC3)cc(-c3ccc(F)cc3)c12 2952881 AVQRMKROVYGGLW-UHFFFAOYSA-N 467.363 6.556 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2cccc(Cl)c2C)cc1 2980823 LHGLJXAYROEDAT-UHFFFAOYSA-N 489.062 5.061 0 50 JKAA Cc1ccc(OCCOc2ccc(Br)cc2/C=C2\N=C(c3ccccc3)OC2=O)cc1 2987011 SEILNEQEFFBECZ-JWGURIENSA-N 478.342 5.560 0 50 JKAA CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1c(C)nn(C(C)C)c1C)CC2 12099279 MKQWEOXVNMEFGH-SXOMAYOGSA-N 490.648 5.097 0 50 JKAA CO[C@@H](C(=O)NCc1nc(-c2ccccc2NC(=O)CC2CCCC2)oc1C)c1ccccc1 12125278 JEKZRUFUNMTLHE-RUZDIDTESA-N 461.562 5.173 0 50 JKAA O=C(Nc1cccc(N2CCC(NCC[C@H](c3ccc(F)cc3)c3ccco3)CC2)c1)c1ccncc1 12243011 STHSDPFCZWRXFM-MUUNZHRXSA-N 498.602 5.847 0 50 JKAA Cc1cc(=O)c(C(=O)NCC(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1cccnc1)C2 14997016 SYZHVQDIIQNVIB-QFIPXVFZSA-N 487.547 5.335 0 50 JKAA C[C@H](CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Oc1cccc(CN(C)Cc2ccoc2)c1 15003180 ZXCZWJQAPOJWDM-HXUWFJFHSA-N 471.601 5.469 0 50 JKAA O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3F)cc2)C1=O)c1ccc(Cl)cc1 15010656 LCZFZLJKLFIVQG-QRVIBDJDSA-N 481.932 5.977 0 50 JKAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(Cl)c(F)c1 15021525 BLTJNFJXLBTNNP-QHAWAJNXSA-N 491.733 5.837 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2Cl)c(C)c1 16284975 LJXDRVABKMYLNS-UHFFFAOYSA-N 481.083 5.553 0 50 JKAA COc1ccc(C(=O)[C@H](C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(OC)cc2)cc1 100721980 ZFPWTCLXQVTCPP-VWLOTQADSA-N 499.485 5.677 0 50 JKAA CC(C)(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc1 226842651 FWTOXAOGUDVTRJ-UPRLRBBYSA-N 476.576 6.188 0 50 JKAA CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCCC[C@H]43)C2=O)cc1 250471854 LEVSHXINBLYZBU-WIOPSUGQSA-N 485.506 5.206 0 50 JKAA Cc1sc2nc(CS[C@@H](C)C(=O)NCc3ccccc3CN3CCC[C@@H](C)C3)nc(O)c2c1C 481660872 RSRUNRFFGKWDKA-APWZRJJASA-N 498.718 5.184 0 50 JKAA C[C@@H](NC(=O)NCc1ccc(-c2ccc3ccccc3c2)cc1)c1ccc2nc(C3CC3)[nH]c2c1 2325875438 RRELMPQUABAGCW-LJQANCHMSA-N 460.581 6.821 0 50 JKAA C[C@H]1CCN(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)[C@H](C)C1 647420 RXPRFRZRQQBNDY-QWHCGFSZSA-N 462.903 5.428 0 50 JKAA CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1OC 687669 UFZGSXUNWCTLDH-UHFFFAOYSA-N 463.028 5.124 0 50 JKAA O=C(CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)Nc1ccc(Br)cc1 711180 CWTFHQQRHDKENI-UHFFFAOYSA-N 483.366 5.567 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 861000 HIIDJCPUGGGMGH-UHFFFAOYSA-N 482.505 5.818 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c3cc(Br)ccc3n2)cc1 1003174 LIDCKWLYKHSTIA-IRXDYDNUSA-N 467.407 6.181 0 50 JKAA Cc1ccc(N([C@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1C 1077818 OJIMJUTVVQNCJJ-GOSISDBHSA-N 472.994 5.542 0 50 JKAA O[C@@H](c1ccccc1)c1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1 1088852 DEGIJCSGMQZKMP-FQEVSTJZSA-N 452.377 5.404 0 50 JKAA Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3nc4ccc(Br)cc4s3)sc2n1 1125918 ZLYVHTHFQKGXPV-UHFFFAOYSA-N 487.326 5.830 0 50 JKAA C[C@@]12C(=O)N(c3ccc(OC(=O)c4ccco4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1141689 AAVIYLKUOXSYBV-YANQQZHQSA-N 475.500 5.286 0 50 JKAA aggregator O=C(Nc1cccc(Cl)c1)c1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 2061320 XRYUMDGJCQVIRN-UHFFFAOYSA-N 485.374 7.600 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1N[C@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl 2067283 NAIMZTYKMAZTPB-NRFANRHFSA-N 497.831 6.130 0 50 JKAA COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)Cc1ccc(OC)c(OC)c1 2091396 VZKNXFDTNCFWBE-UHFFFAOYSA-N 461.539 5.553 0 50 JKAA aggregator O=C(Oc1ccc(Cl)cc1Cl)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2318088 PJXPFWYILOZFDQ-UHFFFAOYSA-N 473.153 7.190 0 50 JKAA CCCCOc1cccc(-c2cc(C(=O)Nc3sc(C(C)C)cc3C(N)=O)c3ccccc3n2)c1 2789255 GKMIXHXSHCRBDP-UHFFFAOYSA-N 487.625 6.617 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1ccccc1Cl 2978699 GWTGHTPMJFYSFS-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA COCCNC(=O)/C(=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)NC(=O)c1ccc(C)cc1 9042369 OPHITGBGVOCFKX-STZFKDTASA-N 473.356 5.095 0 50 JKAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccc(C)c(C)c3)CC2)[C@H]1OCc1cccnc1 11791513 DLPXPMLRCMCZJN-WDYNHAJCSA-N 497.639 5.039 0 50 JKAA Fc1cccc(-c2cnc(C(F)(F)F)nc2C2CCN(Cc3nc4ccccc4[nH]3)CC2)c1 12246138 OPNPOVDEADHCDL-UHFFFAOYSA-N 455.459 5.557 0 50 JKAA COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCC45CC6CC(CC(C6)C4)C5)c3n2)c1 12371611 CCYQSEMOJIOVCN-UHFFFAOYSA-N 484.522 5.370 0 50 JKAA C[C@H](CN1CCC(O)(c2ccc3oc(C(=O)NCc4cccs4)cc3c2)CC1)c1ccccc1 12450931 DZAHPHWEIMTKTB-HXUWFJFHSA-N 474.626 5.511 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1 13468326 CAUFRMPZPMZEQG-OAQYLSRUSA-N 494.875 5.798 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2cc3ccccc3[nH]2)CC1 14966396 QRKNFKNLHVQHSR-SANMLTNESA-N 476.020 6.010 0 50 JKAA COc1cccc(C[C@@H](C2CCN(Cc3ccc4nsnc4c3)CC2)N(C)Cc2ccncc2)c1 14977924 IPZYPVANLAUDDD-NDEPHWFRSA-N 487.673 5.050 0 50 JKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)c1ccc(C)s1 14986582 WFZDLHKNTYCUAO-UHFFFAOYSA-N 460.599 5.878 0 50 JKAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cccc(F)c5)CC4)ccc3o2)cc1 14995475 ZPMMLAHUYKRDKI-UHFFFAOYSA-N 474.532 5.316 0 50 JKAA CC(C)CN(C)C(=O)c1cn(C(C)C)cc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1=O 15002201 ZDPGPRGKRRAXDX-VWLOTQADSA-N 494.035 5.330 0 50 JKAA COc1ccc([C@H](c2nccc3cc(OC)c(OC)cc23)[C@H](O)C(Cl)(Cl)Cl)cc1OC 16227234 YTQUEGANAUQFCR-CTNGQTDRSA-N 486.779 5.132 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1ccccc1Cl 16383788 WXVGKUMVZSMTKI-UHFFFAOYSA-N 474.819 6.221 0 50 JKAA Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCc1csc(-c2ccccc2Cl)n1 20427890 GXJJCEGMWIDJKJ-UHFFFAOYSA-N 497.860 6.770 0 50 JKAA Cc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4c(C)nn(Cc5ccccc5Cl)c4C)C(=S)N32)cc1 20607419 MWSGZSRJPCNYBP-OFNKIYASSA-N 483.062 5.258 0 50 JKAA Cc1ccc([C@H](CCNC(=O)C[C@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)c2ccco2)cc1 239377963 OGRVQTLNNYAFGT-GMQQYTKMSA-N 459.630 6.605 0 50 JKAA C[C@H](CCC(=O)Nc1cccnc1)[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 252538237 MSLLTPAWMJEVBY-YONVTTKPSA-N 468.682 5.427 0 50 JKAA CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C 257520682 QFPLAAZRZNKRRY-MYXWZSRTSA-N 454.695 7.320 0 50 JKAA biogenic O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)[C@H]1C[C@H]1c1ccc(Cl)cc1 1857798784 AUJMQKRUYYDZOL-PMACEKPBSA-N 450.325 6.453 0 50 JKAA COc1ccc(Cl)cc1CN(C)c1nnc(C2CC2)n1CCc1ccc(OCC(F)(F)F)nc1 2325842609 BZPHJXZFLOUXMK-UHFFFAOYSA-N 495.933 5.033 0 50 JKAA COc1cc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC(C)C)cc(OC)c1OC 668613 CMFCWGWKDVLHBN-UHFFFAOYSA-N 469.559 5.567 0 50 JKAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(-c2ccc(C)c(Cl)c2)o1 684361 ZJERAMRCANKFSJ-XMMPIXPASA-N 492.988 6.317 0 50 JKAA Cc1ccc(C(=O)COC(=O)CCN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 990576 AVGFGMAPRZCAAR-UHFFFAOYSA-N 489.138 5.021 0 50 JKAA O=C(Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2)c1ccc([C@@H]2CC2(Cl)Cl)cc1 1050932 KSBYDXZIKBSNIU-IBGZPJMESA-N 468.336 5.602 0 50 JKAA Cc1cc(C)c(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 1113499 KOQWNWVKLJCYSZ-UHFFFAOYSA-N 491.440 5.748 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(Cl)cc1Cl 1113513 MMVDIPHECMPBDY-UHFFFAOYSA-N 459.761 5.795 0 50 JKAA COc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)c1 1144714 ZDTAOEMQBLEYLS-UHFFFAOYSA-N 450.951 5.327 0 50 JKAA COc1ccc(NC(=O)c2ccccc2OCC(=O)N2c3ccccc3CCc3ccccc32)c(C)c1 1160380 RTZLOGQLQIOVHY-UHFFFAOYSA-N 492.575 6.098 0 50 JKAA O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1Sc1ccccn1)c1ccc(Cl)cc1 1170781 IDKKALMRHLQXGQ-PKTZIBPZSA-N 452.988 5.755 0 50 JKAA O=C(CCCCCCCCC(=O)c1ccc2ccccc2c1O)c1ccc2ccccc2c1O 1710111 MGUCPTJBPMXWSO-UHFFFAOYSA-N 454.566 7.591 0 50 JKAA in-vitro Cc1cccc(-n2c(SCC(=O)N(c3ccccc3)c3ccccc3)nc3ccccc3c2=O)c1 1831195 XDXVOUNRQWGIJK-UHFFFAOYSA-N 477.589 6.151 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 2081455 GNOZMAUFWCQMFV-SECBINFHSA-N 462.185 6.830 0 50 JKAA CCc1nc(SCC(=O)N[C@@H](C)CCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 2342943 VOZSPJHXUBGFCE-INIZCTEOSA-N 469.676 5.335 0 50 JKAA C[C@@H](NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2)cc1 2439092 YSASMFKHCLMICG-LYZGTLIUSA-N 474.560 5.438 0 50 JKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(Br)cc2)cc1 2752631 MYWGESDQVUZVSV-UHFFFAOYSA-N 468.391 5.821 0 50 JKAA CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)ccc2C)cc1 2838391 RFBBABHZGVRNFY-UHFFFAOYSA-N 493.032 5.949 0 50 JKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1sc2ccccc2c1Cl 2879660 QFTSWMUORCGJPB-UHFFFAOYSA-N 450.972 7.092 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(CC)ccc4o3)cc2)cc1Cl 2991053 WKEYKMWFDGKOBR-UHFFFAOYSA-N 479.989 6.236 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(Cl)c(Cl)cc1Cl 2994649 JNRAKFFWNNMVSI-UHFFFAOYSA-N 468.587 5.545 0 50 JKAA Cc1nc2cc(NC(=O)[C@@H]3C[C@H](Sc4ccccn4)CN3Cc3ccc(F)c(F)c3)ccc2s1 11790354 GEUOHOHPVCDUQB-AVRDEDQJSA-N 496.608 5.652 0 50 JKAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(Cc3cccn3-c3ccccn3)CC4)ccc2s1 12048040 QBGLLEPJOPPCQT-NRFANRHFSA-N 457.603 5.031 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccccc3OC)CC2)N(C)C(=O)c2ccsc2)c1 12193131 ZLSBBYVVDYBZHS-VWLOTQADSA-N 492.641 5.001 0 50 JKAA CCCc1cc(CN(C)C2CCN(c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)CC2)n[nH]1 12246092 NVRBVEAMWCZPFY-UHFFFAOYSA-N 480.056 5.298 0 50 JKAA CN(C)c1ccc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)cc1 15016916 CGPNJXRPIKCDMS-UHFFFAOYSA-N 453.498 5.292 0 50 JKAA O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccccc4Br)cc3)nc2c1 15985196 RSDDSHIFBUMADP-UHFFFAOYSA-N 496.364 6.476 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 16362845 QXPDQLXLESKFHT-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA Brc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1 17265467 LVKZOTJPFAJHLM-XLIONFOSSA-N 490.220 6.515 0 50 JKAA O=C(Cc1c(Cl)cccc1Cl)Nc1cccc(NC(=O)Cc2c(Cl)cccc2Cl)n1 20428920 FWZYWLPFIBVRHR-UHFFFAOYSA-N 483.182 6.058 0 50 JKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCN(C/C=C/c2ccccc2)CC1 22918494 BEVLXGDXETUUAG-FMIVXFBMSA-N 452.598 6.248 0 50 JKAA COc1cccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(F)c(Br)c2)c1 25782710 PXCIIVRKPQMGEJ-FYYLOGMGSA-N 453.311 5.839 0 50 JKAA O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 239310442 IKVVNVZYSFCTFY-PPSLNNBKSA-N 469.540 6.829 0 50 JKAA Cc1nc(O)c(C2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)N2)c(C)c1Br 253496579 REXLNQAIOIBWFM-UHFFFAOYSA-N 484.397 6.140 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 253614991 PUUPGXQPWDWTPH-IROSCYAPSA-N 456.755 8.596 0 50 JKAA COC(=O)[C@]12CC[C@H](C)[C@H](C)[C@@H]1C1=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(C)CC2 257646327 YCBSMEKEDOHEQI-ZUJWQBRUSA-N 470.738 7.178 0 50 JKAA biogenic Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)CSc1ccc2ccccc2n1 334163544 WLNORFLCOOKBFF-UHFFFAOYSA-N 459.493 5.374 0 50 JKAA CC(=O)c1cc(C(=O)N2Cc3cc(Br)ccc3OC3(CCC3)C2)ccc1OC(C)C 1875362817 UUMMTTZJBVKSNQ-UHFFFAOYSA-N 472.379 5.396 0 50 JKAA CCN1CCC[C@@H]1CNC(=O)c1cc(/C=C/c2cccc(C)c2)nc2ccc(Br)cc12 2325855741 NEMDKDANYPUFTH-XBFAEUMISA-N 478.434 5.690 0 50 JKAA CC(=O)c1ccc(Oc2ccc(C(=O)Nc3nc4ccccc4n3CCCn3ccnc3)cc2)cc1 2325875098 FZAOPPZELFRLFI-UHFFFAOYSA-N 479.540 5.570 0 50 JKAA O=C(NCc1cccs1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 866832 XUBJJNOXEDIONN-HOCLYGCPSA-N 475.323 5.842 0 50 JKAA O=C(COc1ccccc1Cl)Nc1ccc2oc(-c3ccccc3Br)nc2c1 1064447 HJRXNKMSKIGQJP-UHFFFAOYSA-N 457.711 5.928 0 50 JKAA CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1148238 GBRJKHHKGCFPJN-UHFFFAOYSA-N 468.932 5.682 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 1163511 SQEQVHSESKZAFL-UHFFFAOYSA-N 474.932 5.321 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(C)c(Cl)c2)cc1 1169733 GRRMEAVWVIGHQO-UHFFFAOYSA-N 477.413 5.753 0 50 JKAA CCN1C(=O)S/C(=C\c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)C1=O 1181762 FNHOANUZIMVOCD-NVMNQCDNSA-N 466.328 5.232 0 50 JKAA O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1 1457107 UBZWIHBUCFZGEY-UHFFFAOYSA-N 474.215 5.146 0 50 JKAA Cc1ccccc1-c1cc(C(=O)Nc2ccc(I)cc2)c2ccccc2n1 2081467 DFJVSBFBGSMYAZ-UHFFFAOYSA-N 464.306 6.067 0 50 JKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C(=O)OC(C)C 2115079 LPVOJDUPRQJPAP-UHFFFAOYSA-N 470.547 5.403 0 50 JKAA COc1cccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3F)s2)c1 2349733 IOGJDJLMRQCJLI-UHFFFAOYSA-N 466.563 6.289 0 50 JKAA c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1 2559783 DCZNSJVFOQPSRV-UHFFFAOYSA-N 488.634 10.293 0 50 JKAA in-vitro CCc1cccc(CC)c1NC(=O)CN(Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 2847103 NDUXQUFXFBUPDX-UHFFFAOYSA-N 485.049 5.603 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)c(Cl)c1)N(c1nccs1)C3=O 2851272 AYBHZFUGUJSPPT-GOSISDBHSA-N 457.338 5.923 0 50 JKAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)o2)c1 2872328 NPWXSXQQDJLRMK-UHFFFAOYSA-N 490.423 5.882 0 50 JKAA O=C(Nc1cc(Br)ccc1O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 2877030 XFIJNYXRSLVUTN-GUYCJALGSA-N 481.272 5.264 0 50 JKAA Cc1cc(C)c(OC(=O)COc2ccc(Cl)cc2Cl)c(CNC(=O)c2ccccc2Cl)c1 2891745 QOCXTWORCBHQDF-UHFFFAOYSA-N 492.786 6.178 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@@H](C)C2 2947854 BVLPGOZORZMIQP-OAHLLOKOSA-N 452.551 5.915 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1cccc(Cl)c1 2978921 AZLQQSWWLPPKGB-UHFFFAOYSA-N 458.395 6.397 0 50 JKAA Cn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 2999720 NOYFBZXNBHSCJA-XNTDXEJSSA-N 495.435 6.733 0 50 JKAA COc1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)cc1 8752951 DVCCXVDPBIYPOS-GOSISDBHSA-N 495.501 5.663 0 50 JKAA COc1ccccc1C(=O)Nc1cc(-c2nnc(OC)c3ccccc23)ccc1N1CCCCC1 9009984 LJSREVDNEGJNOF-UHFFFAOYSA-N 468.557 5.557 0 50 JKAA COc1cccc(C[C@@H](C2CCN(Cc3c(F)ccc(F)c3F)CC2)N(C)C(=O)c2ccccn2)c1 12035715 LBANYIZMAHEGDG-SANMLTNESA-N 497.561 5.103 0 50 JKAA COc1ccc(CN(C)Cc2nnc(SCc3cccc(Cl)c3)n2-c2cccc(OC)c2)cc1 12218397 XCLLNDAZBCGVNC-UHFFFAOYSA-N 495.048 5.862 0 50 JKAA O=C(Nc1ccc(N2CCC(NCc3scnc3-c3ccccc3)CC2)cc1)c1ccccc1F 12243418 OSWLXJUDDFOAOT-UHFFFAOYSA-N 486.616 5.960 0 50 JKAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@@H](C)Oc1ccc(OC)cc1 13874228 UOEVJPNJIBOVDX-CQSZACIVSA-N 480.512 5.196 0 50 JKAA COc1ccc(OC)c(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1 14882293 JUFSLBGPSRKVIW-MHZLTWQESA-N 494.607 5.340 0 50 JKAA Cc1cc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccc(Cl)cc2S[C@H](c2ccsc2)C3)on1 14971033 QWSNNWJAEGYZFC-NRFANRHFSA-N 498.029 5.477 0 50 JKAA Cc1cc(NC(=S)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccco1 16361517 OZDCSFSSMDVPEP-CYBMUJFWSA-N 492.384 5.428 0 50 JKAA Cc1ccc([C@H]2SC[C@@H]3C(=O)N(c4c(C)nn(Cc5cccc(Cl)c5)c4C)C(=S)N32)cc1 20607425 FZFLCHUVZWIQCU-NFBKMPQASA-N 483.062 5.258 0 50 JKAA C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 29470611 MUCRYNWJQNHDJH-QKLLNACYSA-N 454.695 7.298 0 50 JKAA C1=Cc2ccccc2C(P(c2ccccc2)C2c3ccccc3C=Cc3ccccc32)c2ccccc21 86012829 FPKRJQIFIQXPKV-UHFFFAOYSA-N 490.586 9.341 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2F)C(=O)N1c1cccc(-c2ccccc2)c1 135602460 CMEDXUQINCEJCE-GMQQYTKMSA-N 464.496 5.544 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc(Cl)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 136640921 QWXNRGCHBHSMDQ-PWRODBHTSA-N 473.743 5.698 0 50 JKAA COc1cccc2cc([C@@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)CCCC(=O)O)c(Cl)nc12 170612590 IPHQZOIGCHKTCX-IBGZPJMESA-N 486.355 5.483 0 50 JKAA O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239274746 AQPAZHNEHYWLPH-DXSZVSTRSA-N 461.517 5.130 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@@H]3C2)cc1 239439041 ZJCBLQIKJKIYSO-URXFXBBRSA-N 453.325 5.755 0 50 JKAA C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)nnc1-c1cccnc1 241644696 PSTLOOUJBUBUAS-OTPAQWSUSA-N 489.689 6.011 0 50 JKAA COc1ccccc1[C@@H]1CC(=O)Oc2cc3c(c(O)c21)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3 254707093 MYNUBSUOSNTHMV-UWJYYQICSA-N 478.541 5.324 0 50 JKAA biogenic O=c1c(Cl)c(Oc2ccc(Cl)cc2)cnn1Cc1ncc(C(F)(F)F)cc1Cl 263639784 IQHNXNJSDIKBTA-UHFFFAOYSA-N 450.631 5.458 0 50 JKAA Cc1ccc([C@H](NC(=O)CC[C@@]2(Cc3cccc4ccccc34)CCC(=O)N2)c2ccncc2)cc1 299765642 BJVQVYHXLYPICK-CONSDPRKSA-N 477.608 5.421 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccc(N)cc5)CC[C@]4(C)[C@@H]3CC[C@H]12 1848443845 INJDWBKZKNIFDN-WKUWLMMGSA-N 491.760 8.446 0 50 JKAA O=C(/C=C/c1cccc2ccccc12)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 671371 GJUCTZNANQXYTQ-SFQUDFHCSA-N 454.551 5.243 0 50 JKAA CCOC(=O)c1c(CN2CCCCC2)n(-c2ccccc2)c2cc(Br)c(O)cc12 706321 FKAVNQSRRWODIF-UHFFFAOYSA-N 457.368 5.261 0 50 JKAA biogenic CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)c3)nc2c1 980415 JPSJDGFDXQAKMI-UHFFFAOYSA-N 475.570 5.510 0 50 JKAA COc1ccccc1OCCn1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)c2ccccc21 1121014 BLLFSINWJISIMB-CJLVFECKSA-N 472.928 5.727 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(OC)cc1 1132964 CRPNUPPEXVSOLG-UHFFFAOYSA-N 470.904 5.377 0 50 JKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3cccc(Br)c3)cc12 1799081 OOHVBWCHKUODGT-UHFFFAOYSA-N 468.141 6.022 0 50 JKAA biogenic Cc1nnc(SCC(=O)N2c3cc(C)c(C)cc3-c3c(ssc3=S)C2(C)C)s1 1805617 JFUVJQVVWXZGLF-UHFFFAOYSA-N 465.716 6.357 0 50 JKAA O=C(CSc1nc2ccccc2n1C(=O)c1ccc(OC(F)F)cc1)c1ccc(Cl)cc1 2597823 NTSOFBQLCJUFDN-UHFFFAOYSA-N 472.900 5.955 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc(C)c1-c1cccc(Cl)c1 2739460 JFIDUSVEZPFGHU-UHFFFAOYSA-N 465.905 6.407 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2ccccc2F)c1C 2757999 QRMQKFKPJXPKTG-UHFFFAOYSA-N 460.914 5.530 0 50 JKAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2836540 JQIMYYWQYBTQPR-UHFFFAOYSA-N 454.905 5.292 0 50 JKAA CCOc1ccc(-c2nnc(SCc3cc(C(C)=O)ccc3OC)n2-c2ccccc2)cc1 2860948 UAQZLRPNPWOLFO-UHFFFAOYSA-N 459.571 5.837 0 50 JKAA CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)cc1OC 2865732 LCKKUJPJYWJTCH-VWLOTQADSA-N 473.525 5.709 0 50 JKAA Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccccc1Sc1ccccc1 2871605 OUBFYUWZXZGLKM-UHFFFAOYSA-N 484.643 5.098 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccccc2C)c1C 2940393 IHESZNGLXKTKJO-UHFFFAOYSA-N 491.396 6.353 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 9434859 JEPAKUBUPPWVES-UHFFFAOYSA-N 489.597 5.193 0 50 JKAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc(C(F)(F)F)c2)CC1 11783554 CELZTWISFJODHO-RUZDIDTESA-N 484.566 5.034 0 50 JKAA C[C@H](CN1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1)c1ccccc1 12135262 BGWSLEOHIYNAMM-HLADLETHSA-N 467.657 5.813 0 50 JKAA CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1 12359448 MXFYYFVVIIWKFE-UHFFFAOYSA-N 466.646 8.701 0 50 JKAA in-vitro Cc1nn(C)c(Cl)c1CN1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1 12456783 GAQWYZMHTDLQDM-QHCPKHFHSA-N 489.060 5.178 0 50 JKAA Cc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@H]3C)n(-c3ccc(F)cc3)c(=O)c2c1C 17781449 QXLHCGOLUXOZSS-OKILXGFUSA-N 459.612 5.085 0 50 JKAA Sc1nnc(-c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)n1C[C@@H]1CCCO1 18198407 AQMQWILWUXIAIY-AWEZNQCLSA-N 457.386 5.935 0 50 JKAA ClC1(Cl)[C@H]2[C@H](c3ccccc3)[C@H]3C(Cl)(Cl)[C@]3(c3ccccc3)O[C@]21c1ccccc1 239274780 ARIVSUNOHKGQHS-XNBWIAOKSA-N 476.230 7.199 0 50 JKAA Cc1ccc(-c2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc4c(c3)C[C@H](C)O4)no2)cc1 1775965303 ZSPJXIALJPSDJI-FQEVSTJZSA-N 490.563 5.756 0 50 JKAA CCN1CCN(c2ccc(Cl)cc2NC(=O)c2cc(C3CC3)nc3onc(C(C)C)c23)CC1 1875258753 TYZHMQFCXVDANM-UHFFFAOYSA-N 468.001 5.271 0 50 JKAA O=C(O[C@@H]1CCCc2nc(-c3ccccc3)sc21)c1cnc2ccc(Br)cn12 2325862022 GMKUZYSELFUXBA-QGZVFWFLSA-N 454.349 5.455 0 50 JKAA COC(=O)[C@@H](Sc1nc2sc(C)c(C)c2c(=O)n1-c1cccc(C)c1)c1cccc(Cl)c1 2325875745 AVVPYDBZUICGPT-FQEVSTJZSA-N 485.030 6.032 0 50 JKAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=S)N1c1cccc2ccccc12 625248 VXCZEFBHXIYPFB-BDYUSTAISA-N 459.574 5.969 0 50 JKAA biogenic Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)S(C)(=O)=O)cc1 1132218 WESZFXPNXSADHJ-UHFFFAOYSA-N 486.593 6.006 0 50 JKAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2)cc1OC 1443361 XAKGNXVMVWOOSD-RUZDIDTESA-N 464.587 5.066 0 50 JKAA biogenic Cc1sc2nc(SCC(=O)c3cccs3)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C 2328701 VZUOJQWNPWFQTN-UHFFFAOYSA-N 481.451 6.407 0 50 JKAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(-c2ccccc2)cc1 2577893 PEYWNXMITXNNRZ-MUUNZHRXSA-N 463.533 6.408 0 50 JKAA CCc1cc(I)ccc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 2594695 DFYLYENZNNXQQY-UHFFFAOYSA-N 479.170 5.287 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1 2754613 IHAUTWRQRFELOW-UHFFFAOYSA-N 456.567 5.566 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)c3cccc(F)c3)sc(-c3ccccc3)c2C)cc1 2826762 NJUBPUPTCTUGKF-UHFFFAOYSA-N 460.530 6.376 0 50 JKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(I)cc1Cl 2970955 NKVKMDJMSLWZLT-QHHAFSJGSA-N 452.506 5.903 0 50 JKAA Cc1ccc(CCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)o1 8682687 HAZZYVUKHPGXEU-UHFFFAOYSA-N 452.967 5.338 0 50 JKAA C[C@H](Cc1cncs1)NC1CCN(c2cccc(NC(=O)CCCc3ccccc3)c2)CC1 11790723 IWZBOTLFLSWLRM-OAQYLSRUSA-N 462.663 5.294 0 50 JKAA CCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1[C@]21OC(=O)c2ccccc21 13301963 WQFYAGVHZYFXDO-WJOKGBTCSA-N 476.576 7.153 0 50 JKAA in-vitro COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1 13382017 GDWYZZPXQZFQBV-FYYLOGMGSA-N 453.311 5.839 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CCc3c[nH]c4ccccc34)cnc2n1CCC(C)C 14539783 GYSSWGJUOJQSHB-GOSISDBHSA-N 489.620 5.742 0 50 JKAA CSc1cccc(NC(=O)c2cc(NCc3ccccc3F)cc(S(=O)(=O)N3CCCC3)c2)c1 14541023 JDODROGINQDOIF-UHFFFAOYSA-N 499.633 5.197 0 50 JKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCC2(CC1)C(=O)N(C(C)C)C(=O)N2C 14740536 QFGMUCXARKIJKV-UHFFFAOYSA-N 475.589 5.054 0 50 JKAA O=C(c1ccccc1F)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@@H]2CCOC2)C1 14882262 IXUKDIXFJLISMW-LJQANCHMSA-N 490.556 5.305 0 50 JKAA CC(C)n1cc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)c(C(=O)NC(C)(C)C)c1 15002830 BAAJBBQLWXFYLB-HSZRJFAPSA-N 480.008 5.130 0 50 JKAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2cc3ccccc3[nH]2)CC1 15068426 RHMOVZMHVOCSFR-WJOKGBTCSA-N 482.672 5.535 0 50 JKAA COc1ccc(OC(=O)NC(Sc2ccccc2)(Sc2ccccc2)C(F)(F)F)cc1 17729738 QWLFLWLYKKUTQG-UHFFFAOYSA-N 465.518 6.584 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1cccc(Br)c1)CC2 19732439 IFKCDDVAEHMKOW-XMMPIXPASA-N 472.810 6.267 0 50 JKAA CCn1ccc(CN(CCc2c[nH]c3ccccc23)S(=O)(=O)c2ccc(CC(C)C)cc2)n1 20602743 RMTSHCZXVHWBGK-UHFFFAOYSA-N 464.635 5.016 0 50 JKAA CC(C)CC[C@H](c1ccc(Cl)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1 95554495 VMVWLAPASRQXFL-QFWMQHCXSA-N 481.986 7.764 0 50 JKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1cccs1)O2 100727044 WCZGWZLADYMLCP-URXFXBBRSA-N 461.384 6.906 0 50 JKAA CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 137643003 RHKJBKFWHYYCKC-OYUWMTPXSA-N 486.568 5.315 0 50 JKAA CCc1ccc(C(=O)[C@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@]32C(=O)c2ccco2)cc1 230021143 BRKKJMCFAKFDAE-KSNOWIBYSA-N 479.326 5.379 0 50 JKAA C[C@H](c1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 239309031 HDRRYXIUQYFKBV-LUHAHOJSSA-N 458.355 5.146 0 50 JKAA CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1c1ccccc1 242547871 KXGJUKGCVKNQOV-NYULUDCUSA-N 487.625 5.501 0 50 JKAA Cc1ccc(NC(=O)C2=C(c3ccc(OCc4ccccc4)cc3)NC(=S)N[C@H]2C)c(C)c1 252499371 RZOPQWSAMHMCKZ-IBGZPJMESA-N 457.599 5.098 0 50 JKAA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 253410338 NFGYDYJQTXNUES-DEOSSOPVSA-N 481.552 5.019 0 50 JKAA biogenic COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C3c4ccccc4C(c4ccccc43)[C@H]12 254812481 HYIZFZJBTACCLR-ALAQGIMISA-N 468.207 6.171 0 50 JKAA Cc1nc(NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)sc1-c1nc(-c2cccs2)no1 1775976033 NUOZNCSQHXDTEU-SKDRFNHKSA-N 455.392 5.760 0 50 JKAA COc1ccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc(F)cc4)cc3Cl)s2)cc1 1775977495 UZTCWZYBWWCWIR-UHFFFAOYSA-N 455.898 6.051 0 50 JKAA COc1ccc(C(=O)Nc2sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)nc2-c2ccccc2)cc1 1857799487 GLFAWUGBHLKRKR-FCHUYYIVSA-N 469.566 5.813 0 50 JKAA COc1ccccc1NC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 647543 NDPPIHOKNOKXBT-AEFFLSMTSA-N 495.299 5.567 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 667628 QECCJPYNPKVNFA-UHFFFAOYSA-N 458.967 5.029 0 50 JKAA COc1ccc(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)c(Cl)c2)N3)cc1 674596 UEMLIIKJLWTKDB-IEBWSBKVSA-N 499.320 5.789 0 50 JKAA O=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)[C@H]1c1ccc(Br)cc1 842081 JVWXUQOXNQXSLR-QHCPKHFHSA-N 463.331 5.378 0 50 JKAA Cc1ccc(OCC(=O)Nc2cc3ccccc3cc2NC(=O)COc2ccc(C)cc2)cc1 1121428 QLIZRKQQLLONTK-UHFFFAOYSA-N 454.526 5.492 0 50 JKAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccccc1 1207002 VLQSYGYSSXUGFS-UHFFFAOYSA-N 482.911 5.577 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2cccnc2)cc1 1474861 IGZSUCICKQCOJH-UHFFFAOYSA-N 459.575 5.076 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CC[C@H](C)C2 2067921 KTXXWSWPEHYLJI-KRWDZBQOSA-N 470.594 6.517 0 50 JKAA Cc1cccc(N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4Cl)nc4ccccc34)CC2)c1C 2774133 RYCVFQZFOFKPAG-UHFFFAOYSA-N 490.434 6.788 0 50 JKAA Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NC(c1ccccc1)c1ccccc1 2836189 IIWYDINRAIWLAX-UHFFFAOYSA-N 478.621 5.557 0 50 JKAA COc1ccc([C@@H](NC(=O)C(C)C)c2c(OC(=O)COc3ccccc3)ccc3ccccc23)cc1 2870281 CEVGIQYZAZLRLJ-GDLZYMKVSA-N 483.564 5.694 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc1Cl 2983537 NFLXJQGHZBHPKD-UHFFFAOYSA-N 479.993 5.216 0 50 JKAA Cc1c(Cl)cccc1NC(=O)COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 6162980 WNCFNRAHJCQLMW-UHFFFAOYSA-N 462.855 5.937 0 50 JKAA O=C(NC1CCCC1)c1c(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)sc2c1CCC2 6457492 KQVXGLWSYLSYAX-UHFFFAOYSA-N 482.609 5.772 0 50 JKAA COc1cc2c(cc1NC(=S)NC(=O)c1c(-c3ccccc3)noc1C)oc1ccccc12 8738326 KKCRIVIARAIQAI-UHFFFAOYSA-N 457.511 5.685 0 50 JKAA COc1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)ccc1NC(=O)c1cccs1 8904596 FCTJYGVAVYXVLO-UHFFFAOYSA-N 464.587 6.074 0 50 JKAA O=C(CSCc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1 9426176 FWCCSRRANQWJMB-UHFFFAOYSA-N 489.380 5.816 0 50 JKAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 9591822 RUCGATBAXGXMPN-UHFFFAOYSA-N 459.716 5.500 0 50 JKAA C=Cc1ccc(C(=O)N2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CC)[C@@H]3OCc2cccnc2)cc1 11913416 BTRKNGHAFGWUNR-WDYNHAJCSA-N 495.623 5.065 0 50 JKAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cc(C)c(O)c(C)c1)CC2 12135853 NIQFVVWOURCRHN-IAPPQJPRSA-N 490.669 5.033 0 50 JKAA CC1(C)[C@H]2CC=C(CN3CCC(O)(c4ccc5oc(C(=O)N6CCCCC6)cc5c4)CC3)[C@@H]1C2 12154494 FVDQVGJHVRYXIS-UPVQGACJSA-N 462.634 5.335 0 50 JKAA COc1cc([C@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC 12418626 DUOUCFGQJFWYBU-UPVQGACJSA-N 471.912 5.036 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccoc5C)n4C)cc3)sc2c1 13330616 HMBILUFLELMGQM-UHFFFAOYSA-N 475.599 5.699 0 50 JKAA O=c1/c(=C\c2ccc(-c3cccc(Br)c3)o2)sc2nc(-c3ccccc3Cl)nn12 19913090 LXVRZSIBZNHKSZ-WOJGMQOQSA-N 484.762 5.042 0 50 JKAA CCc1ccc(NC(=O)c2c(NC(=O)c3ccn(CC)n3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 20192605 UWXYOZXCSODQPW-GOSISDBHSA-N 478.662 6.183 0 50 JKAA COc1ccc(N(Cc2ccc(C(=O)NC3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 22170700 DMNVRWWULYMSHN-UHFFFAOYSA-N 478.614 5.153 0 50 JKAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCCCOc1ccc(C(C)(C)C)cc1 23128363 ODZBQHVOVICYJT-ZHZULCJRSA-N 475.010 5.633 0 50 JKAA CC(=O)NCc1cccc(-c2ccc(-c3cccc(CNC(C)=O)c3)c3cc(C(C)(C)C)ccc23)c1 25694387 NSXJHDDZTFDLGI-UHFFFAOYSA-N 478.636 6.744 0 50 JKAA CCN(CC)C(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccc(C)cc1 33387762 RNIOLUKBVODJAD-CJLVFECKSA-N 481.390 5.657 0 50 JKAA Oc1cc(-c2cccc3c2Oc2ccccc2S3)cc2c1OCCN(Cc1cccnc1)C2 55228506 BDPJAMSTROUGTR-UHFFFAOYSA-N 454.551 6.106 0 50 JKAA COc1cccc(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)c1 100141805 CWXOGTLMZSDICO-UHFFFAOYSA-N 466.541 5.275 0 50 JKAA Cc1cccc(N2C(=O)C[C@@H](SC(=N)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)C2=O)c1 101129807 NHSUPHVTSOOWCH-DNQXCXABSA-N 468.582 5.146 0 50 JKAA COc1ccccc1C1=NN(c2nc(-c3ccc(Cl)cc3)c3ccccc3n2)[C@@H](c2cccs2)C1 170614223 WASHGFHLFDFURJ-XMMPIXPASA-N 497.023 7.376 0 50 JKAA Cc1nc2cc(NC(=O)CCCCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)ccc2[nH]1 217849668 RYFFOTUTDJJEOQ-MHZLTWQESA-N 493.567 5.185 0 50 JKAA biogenic CCOC(=O)c1cnc(SC)nc1NC[C@]1(C)CCC[C@@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12 229776348 SILFNQOVSYQDFF-RNCAPKPVSA-N 481.706 6.621 0 50 JKAA Cc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]5[C@]6(C)CCC[C@](C)(C(=O)O)[C@@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)c1 239347306 MRRXYEYSIFOGFP-MOMPHSKHSA-N 489.656 6.010 0 50 JKAA biogenic C[C@H](CCC(=O)NCc1ccccn1)[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 253535892 PZIMRCURBIMAQI-FVRVQCSISA-N 482.709 5.105 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349421 OASNGRIZNZQEAH-XGANHDBDSA-N 490.772 9.253 0 50 JKAA CCCCOC(=O)c1cc(N2C[C@@]3(C)CCCC[C@@]3(C)C2)c2cc(Br)ccc2n1 261506860 BRLFIBLWGQYHOO-PSWAGMNNSA-N 459.428 6.361 0 50 JKAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc3ccccc3o2)CC1 299778845 QUCRILXKPASDKF-NDEPHWFRSA-N 497.639 5.440 0 50 JKAA C[C@H]1CCc2c(sc3nc(CCC(=O)O[C@H](c4ccncc4)c4ccc(F)cc4)nc(O)c23)C1 728415541 ZTLJNRWUNFJYHP-OWJWWREXSA-N 477.561 5.321 0 50 JKAA CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 1775977316 SVFUAQWPNKGCFT-FGZHOGPDSA-N 459.929 6.458 0 50 JKAA CC(C)c1nc(N2C[C@H]3CC[C@H]2[C@@H](NC(=O)[C@@H]2CCCCC24CCC4)C3)cc(C(C)(C)C)n1 1875336263 BCXVDEZXXHAPBO-CMOCDZPBSA-N 452.687 5.732 0 50 JKAA CCC(C)(C)C1CCC(C(=O)NC[C@H]2N(c3nc4c(F)cccc4o3)CCCC2(C)C)CC1 1875336865 OEZWFNWARAMQMO-OBFZPWGMSA-N 457.634 6.321 0 50 JKAA O=C(NC[C@H](Cc1ccccc1)[C@@H]1CCCCN1C(=O)c1ccc(Cl)c(F)c1)[C@H]1CC1(F)F 1875347225 RRSUOTCYZONNAF-JQVVWYNYSA-N 478.942 5.104 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCC(C)CC3)c3cc(Br)ccc3n2)cc1 649328 XZRHTSGNVHVPMB-UHFFFAOYSA-N 453.380 5.935 0 50 JKAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc(C)c1-c1ccc(OC)c(OC)c1 1165525 YMFFFKBRDIDCHC-UHFFFAOYSA-N 484.599 5.044 0 50 JKAA Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)C 1299693 LPELHMXRSVOGEO-UHFFFAOYSA-N 450.539 5.175 0 50 JKAA CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C)C2 1934993 HUFXEJYVHXMOLE-CYBMUJFWSA-N 470.418 6.154 0 50 JKAA O=C(NC(=S)Nc1ccc(OCc2ccccc2)cc1)c1cc(-c2ccccc2)nc2ccccc12 2111035 CHADKUMEWSIQNA-UHFFFAOYSA-N 489.600 6.608 0 50 JKAA Cc1ccc(-n2c(SCc3cccc(Cl)c3)nc3sc4c(c3c2=O)CCCC4)cc1 2263296 CJPDAJCWHJJRNS-UHFFFAOYSA-N 453.032 6.580 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)sc2c1CCCCC2 2734077 PIYLNYZIAMNXCQ-UHFFFAOYSA-N 484.621 6.888 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)sc2c1CCC2 2746383 LTIGENNFOPPZGS-UHFFFAOYSA-N 495.630 5.018 0 50 JKAA Cc1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)cc2)cc1C 2752168 AEMWSWXOVVTAND-UHFFFAOYSA-N 483.465 5.936 0 50 JKAA Cc1ccccc1Cn1cc(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)cn1 2786190 YXVBRHAWWUYOQT-UHFFFAOYSA-N 476.374 5.834 0 50 JKAA COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C(C)(C)C)C4)cc1 8424585 HIOSBXCKTAOFKS-IBGZPJMESA-N 490.694 6.899 0 50 JKAA COc1ccccc1C1=Nn2c(nc3sc(C(=O)Nc4ccccc4Cl)c(C)c3c2=O)SC1 8587872 KDQHWWGVOXTOTK-UHFFFAOYSA-N 497.001 5.039 0 50 JKAA O=C(Cn1c(-c2cccs2)cc2cc(Cl)ccc21)N1CCN(c2ccccc2F)CC1 8590130 QIHUJSJJTUQRLC-UHFFFAOYSA-N 453.970 5.511 0 50 JKAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)CCc2nc3ccccc3s2)C1 12247805 MIKYMKIMBMUJSI-HXUWFJFHSA-N 489.670 5.421 0 50 JKAA O=C(Nc1ccccc1-c1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1)[C@@H]1C[C@@H]1c1ccccc1 13306859 FHVYEWSPLMHHGI-JUDWXZBOSA-N 472.588 6.838 0 50 JKAA COc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccc(C)cc2)cc1 15821885 OEFLBDJDUCXZKM-VGOFMYFVSA-N 494.332 5.478 0 50 JKAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCN(Cc4ccccc4)CC2)CCCCC3)cc1 19798287 OCIVPLAZFLRFMH-UHFFFAOYSA-N 487.669 5.536 0 50 JKAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCCOc1ccc(Cl)cc1C 20562509 OFLNOUYQRDBVKF-UHFFFAOYSA-N 489.996 6.881 0 50 JKAA CCC(CC)(C(=O)Nc1cccc(Br)c1)C(=O)Nc1cccc(Br)c1 25539624 CBAQOTMWQZLEOU-UHFFFAOYSA-N 468.189 5.595 0 50 JKAA Brc1ccc(C2(c3ccc(Br)cc3)c3ccccc3-c3ccccc32)cc1 72099161 VQTLUEKUYMRVDS-UHFFFAOYSA-N 476.211 7.575 0 50 JKAA in-vitro C1=Cc2ccccc2N(P2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN32)c2ccccc21 95641918 YJODLCFYUSLBIR-KIYCQYGCSA-N 474.544 7.974 0 50 JKAA COC(=O)c1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)ccc1Cl 101360582 AEFJZCWEAUHHPH-YDNHHRFVSA-N 495.962 5.550 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCCC[C@H]1c1cccnc1 104522684 WSNTXTHLXWKACR-BDYUSTAISA-N 459.565 5.300 0 50 JKAA COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)ccc1OCc1ccccc1 136782473 WMYNNKDBHMSULI-VQRRFNJKSA-N 451.613 5.676 0 50 JKAA CN1C(=O)[C@H](NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)N=C(c2ccccc2)c2ccccc21 169621127 NANPQCUTGWHXJS-NRFANRHFSA-N 486.881 5.320 0 50 JKAA CCOc1cc(-c2nc([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)no2)cc(OCC)c1OCC 169755212 GUFYBWOWEYGEEW-MRXNPFEDSA-N 471.941 5.107 0 50 JKAA Cc1c(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)ccc2c3c(c(=O)oc12)CC[C@H](C)C3 238881798 BHZVQLJALBKZER-WDSOQIARSA-N 483.605 5.463 0 50 JKAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O 253413122 TWFHIYMSZVAYDA-XMMPIXPASA-N 484.552 5.691 0 50 JKAA biogenic Cc1oc(-c2ccccc2NC(=O)c2ccccn2)nc1CNC(=O)c1c(-c2ccccc2)noc1C 299769133 NKBVWOPWJOKWEA-UHFFFAOYSA-N 493.523 5.191 0 50 JKAA CC(=O)c1ccc(NC(=O)c2sc3nc(C)c(C(C)=O)c(/C=C/c4ccccc4)c3c2N)cc1 951723441 HUBKYNOPVLYIGQ-NTEUORMPSA-N 469.566 6.015 0 50 JKAA Cc1csc([C@@](O)(CC(=O)N(C)C[C@H](C)Cc2ccc(C(C)(C)C)cc2)C(F)(F)F)n1 1875343471 KHRZHERAODHYMA-QRQCRPRQSA-N 456.574 5.226 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3csc(Nc4ccccn4)n3)ccc2C)c(C)c1 1875350272 HIVRBKDFIBGDFW-UHFFFAOYSA-N 493.614 5.260 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12 944116 LIPSJFMLBPUDKP-UHFFFAOYSA-N 455.919 5.731 0 50 JKAA Cc1cc(NC(=O)c2cc(I)ccc2Cl)ccc1NC(=O)c1ccccc1 994462 JXYFPHKDGLSEOO-UHFFFAOYSA-N 490.728 5.758 0 50 JKAA COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(Br)cc2F)cc1Cl 1066720 BQXWXYXOPCGJJX-UHFFFAOYSA-N 452.132 5.030 0 50 JKAA Cc1sc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)nc1-c1ccccc1 1083497 HEPBQHKQBHUQDH-UHFFFAOYSA-N 457.555 5.341 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2-c2ccc(Cl)cc2)cc1 1122193 FYDUQIKIYDXZHT-UHFFFAOYSA-N 486.931 5.605 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1Cl 1169749 KDSIPCRWXWDUNB-UHFFFAOYSA-N 473.341 5.332 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1Cl 1253987 VDMQDSGIUFALDT-UHFFFAOYSA-N 470.385 5.675 0 50 JKAA O=C(NCCc1cccc(Cl)c1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2089023 KUFGLJYDGKNTFR-UHFFFAOYSA-N 465.778 6.290 0 50 JKAA CCOc1ccc(Oc2c(C)oc3cc(OCc4cccc(Oc5ccccc5)c4)ccc3c2=O)cc1 2090414 ZMGSWDLFFAGPGH-UHFFFAOYSA-N 494.543 7.664 0 50 JKAA biogenic Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3cc(Cl)ccc3n2)cc1 2302823 DKOMWPWKYAGAFT-UHFFFAOYSA-N 450.321 6.557 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(NC(=O)c4ccccc4I)c3)oc2c1 2594328 NSGOUWVNLZQKRQ-UHFFFAOYSA-N 468.294 5.969 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl 2672645 UEWHLXPEUKHKKO-RFKZRZAASA-N 495.575 5.229 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 2837865 QOMWORDNCOBTBC-UHFFFAOYSA-N 455.370 5.972 0 50 JKAA O=C(Nc1ccc(Cc2ccc(O)c(NC(=O)c3cccs3)c2)cc1O)c1cccs1 2838634 RZINYINTFMPBMI-UHFFFAOYSA-N 450.541 5.316 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NC(c1ccccc1)c1ccccc1 2846963 WIHGCJHMXFHBNI-UHFFFAOYSA-N 477.589 5.384 0 50 JKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1Cc1ccc(F)cc1 2862298 GDHMVDKLEMQDLG-OAQYLSRUSA-N 472.274 6.123 0 50 JKAA Cc1cccc(NC(=S)N[C@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)c1 3051462 GRUUZPLYWRGPQH-IBGZPJMESA-N 466.821 5.561 0 50 JKAA C[C@H](NC(=O)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2)c1ccccc1 3056281 UHTVAJOUFWLOOJ-IBGZPJMESA-N 482.580 6.628 0 50 JKAA aggregator CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(CC)cc4)cn23)C1 8588719 UVPKFSMJIPJIGP-HXUWFJFHSA-N 461.587 5.194 0 50 JKAA O=C(CSc1nc(O)cc(CSc2ccc(Cl)cc2)n1)Nc1ccccc1-c1ccccc1 8712165 YZAPZHNOCNLOHB-UHFFFAOYSA-N 494.041 6.526 0 50 JKAA COc1cc(CSc2nc3ccccc3o2)c(OC)cc1CSc1nc2ccccc2o1 9339662 IEYUIOOKOLWIQN-UHFFFAOYSA-N 464.568 6.571 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)c2ccccn2)nc1CNC(=O)CCc1nc2ccccc2s1 12209779 RGLAPQYRSFKQOX-UHFFFAOYSA-N 497.580 5.156 0 50 JKAA CSc1ccc(C[C@@]2(CCC(=O)NCC[C@H](c3ccc(F)cc3)c3ccco3)CCC(=O)N2)cc1 12279162 YENFJUOFBKHZHD-UFHPHHKVSA-N 494.632 5.451 0 50 JKAA O=C(Nc1ccc(I)cc1)c1nc(SCc2ccccc2)ncc1Cl 16447928 WAFFGHMQYBXKFE-UHFFFAOYSA-N 481.746 5.279 0 50 JKAA CC(C)NC(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 19800273 FKOSMCIVAOVQDU-XSFVSMFZSA-N 453.336 5.005 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1 19800305 NFQKLTYTGGYHPZ-AWEZNQCLSA-N 467.205 5.249 0 50 JKAA O[C@H](COc1ccc(Cl)cc1Cl)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22942455 ITJVTCKCBYZQEQ-QHCPKHFHSA-N 471.428 5.140 0 50 JKAA O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 95705051 AVSCNEOUWSVZEY-UHFFFAOYSA-N 462.390 5.226 0 50 JKAA in-vitro C[C@H]1C[C@@H](C)CN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)C1 229354988 UJTLLEFGYGMADN-IXPFOHPRSA-N 453.677 5.911 0 50 JKAA CCc1ccc(-n2ccc(=Nc3c(C)cccc3C)c(C(=O)Nc3c(C)cccc3C)n2)cc1 238881677 AWUNUZUOPCAAPQ-UHFFFAOYSA-N 450.586 6.153 0 50 JKAA COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1cccc(C)c1 248248450 NVHWARWHDGODTD-NYULUDCUSA-N 471.557 5.255 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5OC([C@H]6C[C@H](C)CN6C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 257199115 SUEGNJCEKLWPFO-NTLHKQPTSA-N 495.704 6.037 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(O)C=C[C@@]2(O)C1 257359363 ZVLCARRIKFQCGO-WEDPQUMQSA-N 472.710 6.067 0 50 JKAA CCOc1ccc2nc(NC(=O)[C@H](CC)Sc3nnc4c5ccccc5n(C)c4n3)sc2c1 1067227 NIYIXCMOHRZVMZ-KRWDZBQOSA-N 478.603 5.034 0 50 JKAA COc1ccc(-n2c3c(cc(C(=O)Nc4ccc(Cl)c(Cl)c4)c2=O)C(=O)CC(C)(C)C3)cc1 1108755 FRZMTSOJYKKOAS-UHFFFAOYSA-N 485.367 5.560 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 1174745 ADSMNRBJZUABON-UHFFFAOYSA-N 456.995 5.606 0 50 JKAA O=C(N[C@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2054618 XAXAZAUSFOOHSU-AWEZNQCLSA-N 491.427 6.294 0 50 JKAA Cc1sc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(C(=O)OC(C)C)c1C 2081577 CFMWAQLUXOKVNB-UHFFFAOYSA-N 479.001 7.051 0 50 JKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N(Cc1ccccc1)Cc1ccccc1 2107662 HJGDSKHMGWQKSU-UHFFFAOYSA-N 468.507 6.177 0 50 JKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1sc2cc(Cl)ccc2c1Cl 2415891 RBELPZMXNVXAKS-UHFFFAOYSA-N 455.391 7.737 0 50 JKAA CCOc1ccc(NC(=S)Nc2ccc(SCC(=O)Nc3ccc(OC)cc3)cc2)cc1 2544806 DFJDKNXYMAIGRW-UHFFFAOYSA-N 467.616 5.634 0 50 JKAA COc1ccc(-c2ccnc(SCC(=O)Nc3cc4oc5ccccc5c4cc3OC)n2)cc1 2786003 WMAROJDUUAJPNJ-UHFFFAOYSA-N 471.538 5.791 0 50 JKAA O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1cccc(OCc2ccccc2)c1 2881678 OJWQHASSMZHUNL-UHFFFAOYSA-N 465.789 6.353 0 50 JKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1sc2ccccc2c1Cl 2968716 AGPGJQFVVNNUIX-UHFFFAOYSA-N 455.322 6.974 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1Cl 2985244 QIGQRTKCCOTGLX-UHFFFAOYSA-N 467.934 5.379 0 50 JKAA Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c1 3137258 PMHHMJWJUVSETJ-HNNXBMFYSA-N 485.651 5.715 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 6003698 ZZTYPLSBNNGEIS-OPAXANQDSA-N 472.710 6.204 0 50 JKAA biogenic,in-vivo Cc1cc(C)c2c(NC(=O)c3ccccc3Cl)c(C(=O)Nc3ccc(F)cc3)sc2n1 8892444 YGAVETXVVISHTG-UHFFFAOYSA-N 453.926 6.210 0 50 JKAA COc1cccc(C[C@H](C2CCN(Cc3cccc(Cl)c3)CC2)N(C)C(=O)c2ccccn2)c1 11910848 RBFIYVMMYHBSBV-HHHXNRCGSA-N 478.036 5.339 0 50 JKAA Cc1c(C(=O)N2CCC[C@H](C)C2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12078005 FYQHOOAPYGKBNX-SFHVURJKSA-N 464.635 5.032 0 50 JKAA O=C1Nc2ccc(Br)cc2[C@]12Oc1ccc(Cl)cc1[C@H]1CC(c3ccco3)=NN12 12130137 FMDWZUMVTLZOKW-UTKZUKDTSA-N 470.710 5.044 0 50 JKAA O=S(=O)(c1ccccc1Cl)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12149799 HTQZWYNOAXWSLZ-OAQYLSRUSA-N 492.062 5.393 0 50 JKAA Cc1ccc2nc(N(C)Cc3ccn[nH]3)c(CN(C[C@H]3CCCO3)C(=O)c3sccc3C)cc2c1 12246597 ZNDLEXIKVXGYQK-HSZRJFAPSA-N 489.645 5.094 0 50 JKAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 12383882 BNBXVXVHNXLZMC-HXUWFJFHSA-N 499.592 5.231 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@@H](C)CC(C)C)cnc2n1C[C@H]1CCCO1 14744539 LRFMIMYJDNUXRR-GHTZIAJQSA-N 478.593 5.101 0 50 JKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1ccccc1C(F)(F)F)C2 14990251 BBLAXKJTQSWEOB-UHFFFAOYSA-N 473.491 5.793 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 15228746 LJGPMRAMPNYNKE-UHFFFAOYSA-N 472.610 5.880 0 50 JKAA CC1(C)Oc2c(Br)cc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 25782714 IYMPZFQVGFFXQN-FQEVSTJZSA-N 486.207 6.644 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)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]2C1 39560122 RWNHLTKFBKYDOJ-VRLJFTJLSA-N 488.709 5.177 0 50 JKAA biogenic,in-vitro CC(=O)OC1=C([N+](=O)[O-])C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 253623268 DGKDEDUBBLOJLK-BPBIHLNPSA-N 473.698 7.769 0 50 JKAA CSc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc1 409415390 DVLAJMFVXGPHFC-XMMPIXPASA-N 459.615 6.259 0 50 JKAA O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 1775975337 ACBNUKXLSLNQOB-VQTJNVASSA-N 450.321 6.713 0 50 JKAA CC[C@H](/C=C/[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@]12C)C(C)C 1848443615 IZEUIYYDWBKERE-ZGNZKBPCSA-N 454.739 8.372 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(-c3nnc(NC(=O)[C@@H]4C[C@H]4c4cc(C)cc(C)c4)s3)o2)cc1 1857800410 ARXPGKYDACIGFS-LEWJYISDSA-N 487.581 6.001 0 50 JKAA O=C(Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1)c1cc2c(nc1Cl)CCS(=O)(=O)C2 1875389708 YZXRWANDSFCFJV-UHFFFAOYSA-N 480.895 5.144 0 50 JKAA CCOc1ccc([C@H](NC(=O)c2ccccc2SCc2cn3ccccc3n2)C(F)(F)F)cc1 2325820661 YGCFMZPXNVVUIL-QHCPKHFHSA-N 485.531 6.059 0 50 JKAA CCC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(NC(=O)CC)cc3)n2)cc1 873019 MMQDJIQETUQQPL-UHFFFAOYSA-N 450.542 6.175 0 50 JKAA COc1ccc(C2(C(=O)Nc3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3)CCOCC2)cc1 1108344 MQGYISOZPRCQDR-UHFFFAOYSA-N 458.558 5.251 0 50 JKAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1 1140534 MGKUZHCQQOEGJD-UHFFFAOYSA-N 491.034 5.579 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2ccccc2Cl)cc1 1197981 NUFIRNDCDVDXHT-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA Cc1ccc2c(c1)N(C(=O)[C@@H](C)N1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2 1206123 ITVFLVFKTSYOLM-CYBMUJFWSA-N 480.636 5.781 0 50 JKAA Fc1c(F)c(N(c2ccccc2)c2ccccc2)c(F)c(F)c1N(c1ccccc1)c1ccccc1 1678672 HNUCCXBZFCSVBC-UHFFFAOYSA-N 484.496 9.183 0 50 JKAA CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 1907667 LXLQOSVRHSCFLC-OPAMFIHVSA-N 467.518 5.430 0 50 JKAA biogenic BrC1(Br)[C@H]2C[C@]34CCCC[C@@]3(C[C@H]21)C4(Br)Br 2053618 POTPGOCQLWBNLK-FIRGSJFUSA-N 477.860 5.559 0 50 JKAA O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2575657 LHOASNXTOYNEHC-SFHVURJKSA-N 469.459 5.630 0 50 JKAA CC1=C(C)C[C@@H](C(=O)Nc2sc(C)c(-c3ccc(C(C)C)cc3)c2C(N)=O)[C@@H](C(=O)O)C1 2783065 IQXMTAGKSKCIEY-MOPGFXCFSA-N 454.592 5.332 0 50 JKAA O=C(Nc1ccc(F)cc1F)C(Nc1ccc(F)cc1F)(c1ccccc1)c1ccccc1 2784795 ZPHYYXYHZPDNJE-UHFFFAOYSA-N 450.435 6.237 0 50 JKAA CCOC(=O)c1c(NC(=S)NCCc2ccc(OC)c(OC)c2)sc(C)c1-c1ccccc1 2852983 DETNQTPOJBIABF-UHFFFAOYSA-N 484.643 5.447 0 50 JKAA O=C(Nc1cc(Br)ccc1O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 2877029 XFIJNYXRSLVUTN-DYVFJYSZSA-N 481.272 5.264 0 50 JKAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2884269 FCSCBCAJZOBIDU-UHFFFAOYSA-N 456.995 5.849 0 50 JKAA COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)c(CSc3ccccn3)c2)cc1 8665998 JEWMLDLMTPIHMQ-MHZLTWQESA-N 483.593 6.162 0 50 JKAA CCOc1cc(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)ccc1O 11997431 BPFGYZVKRGLDEX-XMMPIXPASA-N 497.035 5.633 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc(F)ccc2F)CC1 12333051 HIQNYHKLBJBINT-NDEPHWFRSA-N 475.583 5.488 0 50 JKAA CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@@](C)(CNC(=O)C(c3ccccc3)c3ccccc3)[C@@H]1CC2 12401748 GKJUQYVEHIVDGA-SKTSAMEXSA-N 479.708 7.769 0 50 JKAA C[C@@H]1[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)CC[C@@]2(C(=O)O)CC[C@H]1C 12890906 WCGUUGGRBIKTOS-XHINXETDSA-N 456.711 7.090 0 50 JKAA biogenic,in-vivo Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(Cl)cc4)n2)COC(C)(C)C3)cc1 13748237 CSDWNUOCCDPBAZ-UHFFFAOYSA-N 453.995 5.688 0 50 JKAA CC[C@H](C)C(=O)N1c2ccccc2[C@H](N(C(=O)COc2ccccc2)c2ccccc2)C[C@H]1C 13773853 STCHVDZRUSRENI-OREGWCPLSA-N 456.586 6.011 0 50 JKAA Cc1ccccc1CN1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 14958548 QFAUCXHKKWVORH-GDLZYMKVSA-N 453.630 5.518 0 50 JKAA COC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 20220611 ORRQFUITVLBLMF-PMACEKPBSA-N 469.603 6.079 0 50 JKAA O=C(c1ccc(F)cc1)[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25560590 BQZFLOGGVURRFG-NZQKXSOJSA-N 485.740 5.994 0 50 JKAA Clc1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 25577312 KOXJHZCPLWEQEX-AZGAKELHSA-N 479.794 8.042 0 50 JKAA CC(C)=C[C@@H]1[C@H](C(=O)N(Cc2ccco2)[C@H](C(=O)Nc2c(C)cccc2C)c2ccccc2)C1(C)C 229647634 CJMSQKBBXOLEDE-GTNKKZTPSA-N 484.640 6.843 0 50 JKAA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 239090914 HKHQXBVGOCUPMG-DSJQIVRYSA-N 490.559 5.138 0 50 JKAA Cn1c(-c2ccc(Cl)cc2Cl)c([C@@H]2c3ccccc3C(=O)N2CCO)c2ccccc21 334163624 YZKCQQVYIBYVCX-DEOSSOPVSA-N 451.353 5.690 0 50 JKAA Cc1ccc(CCc2nc(-c3cn(CC4CCCCC4)nn3)nn2[C@@H](C)C2CCOCC2)cc1 1875349124 NLJUQYVLWVUABG-NRFANRHFSA-N 462.642 5.198 0 50 JKAA O=C(NC[C@@H](c1ccsc1)N1CCCC1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 2325822351 RMUQMUWFDMBBTM-FQEVSTJZSA-N 469.998 5.007 0 50 JKAA C[C@H]1CC[C@@](NC(=O)c2cc3c(Br)ccc(Cl)c3[nH]2)(C(=O)O)c2ccccc21 2325861707 YORVTBMEYPPPGC-MQJDWESPSA-N 461.743 5.191 0 50 JKAA O[C@@H](CNCc1ccc(-n2cnc3ccccc32)cc1Cl)COc1ccc(Cl)cc1F 2325872734 KXTMQYGAVLFYAP-SFHVURJKSA-N 460.336 5.001 0 50 JKAA CSc1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 726860 GNCUWPLCRGSGBB-UHFFFAOYSA-N 462.884 6.043 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)c1ccc2c(c1)OCO2 731861 WNNOXPDAYPHCNE-UHFFFAOYSA-N 496.997 5.293 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 1104038 NXHHWJSQGVXQHG-UHFFFAOYSA-N 463.386 5.131 0 50 JKAA COc1ccc(CCNC(=O)CSc2nc3ccc(Nc4ccccc4C)cc3s2)cc1OC 1155693 LQKFSXAREUFFFT-UHFFFAOYSA-N 493.654 5.817 0 50 JKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4oc5ccccc5c4C)c3)nc2c1 1178143 GWGVHXPTFQMEBB-UHFFFAOYSA-N 475.957 6.638 0 50 JKAA O=C(Nc1cc(Cl)ccc1O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 1218957 QPLALNLFODDWAD-UHFFFAOYSA-N 450.779 5.166 0 50 JKAA O=c1c2c3c(sc2nc(SCc2cccc(Cl)c2)n1-c1ccc(Cl)cc1)CCCC3 1825514 LXUBAFWDUPRMSL-UHFFFAOYSA-N 473.450 6.925 0 50 JKAA Cc1ccc(C(=O)[C@@H](OC(=O)CCC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)cc1C 1859541 HMABPGKZDIPQRG-SANMLTNESA-N 484.379 6.496 0 50 JKAA O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2564729 QNVHCYWPXIGFGN-QFIPXVFZSA-N 456.325 5.528 0 50 JKAA in-vitro Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@H](C1CC1)N2C(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 2802972 DSERWAPWWAWMRD-AEFFLSMTSA-N 485.293 6.086 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 2838423 GUJYWDBBQSVQLC-UHFFFAOYSA-N 496.938 5.755 0 50 JKAA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(O)c2)N1c1ccc(Br)cc1 2870677 NIJXPYZNSPKWEI-FQEVSTJZSA-N 482.717 5.664 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)cc1Br 2874638 KKQRNWVRTHHOAQ-UHFFFAOYSA-N 476.440 5.211 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 3137333 MRPCHWDCEGFFQP-HNNXBMFYSA-N 485.651 5.715 0 50 JKAA O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1 3810858 KEYVFYMGVLFXQK-DYIKCSJPSA-N 499.557 6.762 0 50 JKAA in-vitro COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(OC)c(OC)c2)n1-c1ccccc1 12380069 VVSXENNWPCJNMT-UHFFFAOYSA-N 475.570 5.455 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccc(C)cc3)CC2)c1 12452270 XAFWQXPUYDBKSH-VWLOTQADSA-N 478.662 5.235 0 50 JKAA Cc1ccc(C)c(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 12648389 MUDIQOCBBVYSBE-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccc4c(c3)OCCO4)CC2)c1 14965898 OOYNSRMWJYQKNI-UHFFFAOYSA-N 478.596 5.665 0 50 JKAA CSc1ccc(C[C@@]2(CCC(=O)N[C@@H]3CCCC[C@H]3c3ccccc3)CCC(=O)N2)cc1 15007350 QTRDCABRVFGVIW-CLCZQPDDSA-N 450.648 5.223 0 50 JKAA COc1ccc([C@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)cc1 20248324 JOFRNLZJRWLTSM-GOSISDBHSA-N 461.490 5.906 0 50 JKAA CCOc1ccc(N2C(=O)/C(=C\c3c(C)[nH]c4ccc(Br)cc34)C(O)=NC2=S)cc1 34234448 XUOYIPYGEOHZCP-WQRHYEAKSA-N 484.375 5.309 0 50 JKAA Cc1cccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(C)cc2C)c1 216179336 WLHXJNXQMPLFKO-QQNWGBJXSA-N 471.626 5.720 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc2c(c1)OCO2 239412459 SSDWZRQHJNXSIH-NNPIUDMDSA-N 473.550 5.553 0 50 JKAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@]2(c2ccccc2)C(=O)N1c1ccc(F)cc1 239432938 WYEYBWIORLZCAK-ALTZYDRJSA-N 464.496 5.199 0 50 JKAA COc1cc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c(C(=O)N2CCC[C@H]2c2ccccc2)cc1OC 247814557 AKHAHOKCCPASRM-FVLCUVFVSA-N 462.590 5.446 0 50 JKAA CO[C@@H]1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12 257349119 LPUOAEQZYUTGJX-AFDCMSLCSA-N 458.727 7.584 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@@]3(O)C=C[C@@]2(O)C1 257359361 ZVLCARRIKFQCGO-SAELYBOHSA-N 472.710 6.067 0 50 JKAA CCC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1cccc(F)c1 1857525255 FTODTWDQQDCOFV-YSRJPLFRSA-N 450.642 7.134 0 50 JKAA COc1cc2c(cc1O)CCN(C(=O)c1ccc(OC)c(-c3ccc(C(C)(C)C)cc3)c1)[C@H]2C 1875343461 JVSBQAACAWAXIN-SFHVURJKSA-N 459.586 6.133 0 50 JKAA C[C@@H](N[C@@H](c1ccccc1)C12CC3CC(CC(C3)C1)C2)c1cccc(N2CCCS2(=O)=O)c1 2325853188 HBGPYZYWUNPCFW-MXGKHJGQSA-N 464.675 5.835 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1cccc(Oc3ccccc3)c1)N(C(C)=O)c1ccccc1-2 683349 DZFDUSRGSUQPEF-XMMPIXPASA-N 456.527 5.497 0 50 JKAA Clc1ccccc1CSc1nnc2c(n1)O[C@H](c1c[nH]nc1-c1ccccc1)Nc1ccccc1-2 683747 YQKSWMMFQFTUBK-XMMPIXPASA-N 498.999 6.378 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 826905 UDDJGFMRSTXTMK-UHFFFAOYSA-N 492.622 5.572 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)c(Cl)c3n2)cc1 848570 KPGISTSVXRSWLY-UHFFFAOYSA-N 462.815 5.035 0 50 JKAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCCC2)ccc1OCc1ccccc1 861177 LRWQNVWGQLFBDO-AREMUKBSSA-N 478.589 5.558 0 50 JKAA CSc1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 1118109 VWKIVURJZVDSHR-UHFFFAOYSA-N 475.035 5.513 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 1135180 RKYDNGDXYVIXJT-UHFFFAOYSA-N 493.412 5.140 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccncc2)cc1 1145004 ZDCKAVSNQYSGGF-UHFFFAOYSA-N 486.384 5.376 0 50 JKAA O=C(Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1)C1CCCCC1 1162858 YNZATUMAHRRQED-UHFFFAOYSA-N 456.498 5.504 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2ccccc2Cl)C1 1174496 DBDONDGZYZQEKG-CQSZACIVSA-N 456.995 6.650 0 50 JKAA O=S(=O)(Nc1ccc(Oc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1)c1cccs1 1795872 BCKQLVUJGRSIMY-UHFFFAOYSA-N 492.625 5.204 0 50 JKAA Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(Cl)c4)ccc3Cl)nc2c1 2230406 UDBZEJKWCMSLSR-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)c1ccccc1 2389795 GQRZIYGFRVKFSB-NDEPHWFRSA-N 477.560 6.201 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nc2sc(C)c(C)c2c1=O 2391950 NFJSDLDDPCCAJG-UHFFFAOYSA-N 479.627 5.405 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)c1cc(Br)cc(Cc2ccccc2)c1O 2506172 ATRFJEXIIAZRER-UHFFFAOYSA-N 451.147 6.305 0 50 JKAA CCOc1ccc(NC(=O)CSc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1 2721588 YCEGGEHSYFWJQI-UHFFFAOYSA-N 494.594 5.304 0 50 JKAA CCn1nc(C)c(CN(C)C(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c1C 2793174 ARYLMINNOTXIFV-UHFFFAOYSA-N 496.946 5.235 0 50 JKAA O=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 2851373 ZAWQUZZPDWVATP-UHFFFAOYSA-N 463.590 5.763 0 50 JKAA O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 2860388 VAWUOZIMUBLOFU-UHFFFAOYSA-N 466.497 5.239 0 50 JKAA O=P(Nc1ccc(SC(F)(F)F)cc1)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 2900658 SYTDMQPWVCPEBS-UHFFFAOYSA-N 494.258 8.283 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2 2977399 QPDPQLJWKLUXIT-XMMPIXPASA-N 473.558 5.100 0 50 JKAA COc1cc(-c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br 6459143 CDYWJDVXJQINDL-UHFFFAOYSA-N 480.362 5.635 0 50 JKAA CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccco2)[C@H]3c2ccc(OCC)cc2)cc1 8431591 IBGQBBPKTOLODP-HDQWXURESA-N 470.569 6.514 0 50 JKAA COc1cc(Cl)c(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)cc1OC 11815333 ZDIMEJYVDVFSKF-UHFFFAOYSA-N 461.012 5.708 0 50 JKAA CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 13552302 WINKCKCXQGXDHR-NOZRDPDXSA-N 469.368 6.643 0 50 JKAA O=C(Nc1ccc(-n2cc(Cl)cn2)cc1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20617388 QAPJHVKTLTYYTC-UHFFFAOYSA-N 487.894 6.197 0 50 JKAA Cc1ccccc1[C@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 21791021 SDPFMBFSEQVLJD-GOSISDBHSA-N 456.493 5.762 0 50 JKAA COc1ccccc1/C=C\C1=NN(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2OC)C1 22018936 RGTRCSRNGVFRCC-SYKNXGGPSA-N 452.476 6.743 0 50 JKAA O[C@@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)CN1CCC(Cc2ccccc2)CC1 22107306 ICIBSNAOQXRBGZ-XXSZCZDYSA-N 459.674 5.849 0 50 JKAA Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 63298074 WPHKIQPVPYJNAX-UHFFFAOYSA-N 488.548 5.184 0 50 JKAA investigational FC(F)(F)c1cc(NC(=S)N[C@@H]2CCCC[C@H]2N2CCCCC2)cc(C(F)(F)F)c1 199259886 JPNIOHVSKNMMJH-IAGOWNOFSA-N 453.496 5.808 0 50 JKAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 299757703 IXDCKEXFCRQMAU-LJAQVGFWSA-N 475.677 5.270 0 50 JKAA C[C@H](CCC(=O)NCc1ccccc1)[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 334162725 YJXVFRWCHMYWTD-TXKIVWRISA-N 481.721 5.710 0 50 JKAA Cc1ccccc1-c1cc(C(=O)NCc2cc(-c3ccccc3)no2)c2cnn(C(C)C)c2n1 1776004342 JODQFHABPGBKLK-UHFFFAOYSA-N 451.530 5.573 0 50 JKAA CCOC(=O)[C@@H](c1ccc(Cl)cc1Cl)N(C(=O)C[C@@H]1CC(=O)Nc2ccccc21)C1CC1 1875347712 WQWWVSQEZITPEK-LFVRLGFBSA-N 475.372 5.105 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)cc1 646965 QSBKMZPDWLMHPH-HKUYNNGSSA-N 462.497 5.526 0 50 JKAA O=S(=O)(c1ccc(-c2csc(Nc3ccc(Br)cc3)n2)cc1)N1CCCCC1 712716 CJMJMMOEDIJRBH-UHFFFAOYSA-N 478.437 5.491 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)Cc2ccc(Cl)cc2Cl)cc1 1160556 GKMWXURDPNUKTA-UHFFFAOYSA-N 499.366 5.410 0 50 JKAA CCCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(NC(C)=O)cc3)nc21 2746281 WBRLIHSNKULRGS-NRFANRHFSA-N 476.606 5.247 0 50 JKAA COc1ccc(-c2cc(C(=O)N(C)Cc3c(C)nn(C)c3C)c3cc(Br)ccc3n2)cc1 2775462 FNLNCXRRXTYBBO-UHFFFAOYSA-N 493.405 5.295 0 50 JKAA CCn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1cc(C)cc(C)c1 2866987 AFOLFIYJNFYORJ-UHFFFAOYSA-N 492.432 5.134 0 50 JKAA CC(C)NC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1 3672573 VASQLHYMDMDEEH-UHFFFAOYSA-N 482.918 6.347 0 50 JKAA Cc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)c(=O)n3n2)cc1 8767069 NAKGMNPVXIPYSG-YBFXNURJSA-N 454.338 5.241 0 50 JKAA CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc3ccccc3c2)cc1 12382748 DKYQENPOBPHLMW-OVVQPSECSA-N 450.538 6.037 0 50 JKAA O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(Cc2ccc(Cl)s2)CC1 12589643 GRWJJIIBFDBPOL-UHFFFAOYSA-N 450.395 5.733 0 50 JKAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N[C@H](C)c4csc(C)n4)c3C3CC3)n2)c(C)s1 14962181 HTTOIZJUVCUZOB-CYBMUJFWSA-N 464.620 5.141 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)OCO3)CC1 14966906 WFINYORBWDCFNC-DEOSSOPVSA-N 480.605 5.211 0 50 JKAA Cc1ccc([C@@H]2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1 15670997 WMMBULCASPDFRA-SFHVURJKSA-N 456.493 5.762 0 50 JKAA Cc1ccc(-[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)cc1 15770669 RHJWGYIWLJCRCV-UHFFFAOYSA-N 450.605 7.470 0 50 JKAA COc1ccc(C[C@]2(CCc3ccncc3)C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2O)cc1OC 16293431 FBNYIIFSTAZMPA-SANMLTNESA-N 493.947 5.037 0 50 JKAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccccn2)nc2ccccc12 16392361 CFLKJWVWJAYEQM-UHFFFAOYSA-N 465.534 6.064 0 50 JKAA COc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN12 25782999 OLTOSOWHDAKRMJ-OFNKIYASSA-N 469.766 6.353 0 50 JKAA c1ccc(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c(N2CCOCC2)c1 71773616 CCBRRSUORFMQCZ-UHFFFAOYSA-N 463.646 6.568 0 50 JKAA in-vitro O=C(CSc1nnc(-c2ccc[nH]2)o1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 229570922 ANUFZCCMSQEDKS-ISGHJFKQSA-N 495.608 5.980 0 50 JKAA O=C(c1c[nH]c2ccccc12)[C@@H](c1ccccc1)N1CCCN(C(=O)c2cccc(F)c2)CC1 495369699 VQWKXECOUYFJMS-AREMUKBSSA-N 455.533 5.079 0 50 JKAA Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Br)cccc1-c1ccccc1 675050332 QRXBPPWUGITQLE-VWLOTQADSA-N 494.429 6.443 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 1775975506 BYFQIMLVZDLKRY-ZWKOTPCHSA-N 460.382 6.641 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccccc1F 672664 ARTHRDWNULQLKT-SANMLTNESA-N 458.489 5.773 0 50 JKAA Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 1077827 FONKYWBHIPKUTB-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cccc(-c2cc3ccccc3oc2=O)c1 1122651 HLHPORSFZGCPSX-UHFFFAOYSA-N 450.450 5.558 0 50 JKAA CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@H](c2cc(Br)ccc2OC(C)C)NC(=S)N1 1126672 AJVCQKLVVWXSFR-NRFANRHFSA-N 488.451 5.285 0 50 JKAA CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 1128255 QRCDGJKNIIHWIN-UHFFFAOYSA-N 473.440 5.275 0 50 JKAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1 1172459 KBKQMCLGYZGULC-UHFFFAOYSA-N 479.627 5.293 0 50 JKAA O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccc(Br)cc2)nc2ccccc12 1200504 IMCBTXDANANREF-UHFFFAOYSA-N 461.315 5.688 0 50 JKAA COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2cccc(C)c2)CC(C)(C)OC4)cc1 1836126 DYNCJRSVRURQBO-UHFFFAOYSA-N 478.639 5.908 0 50 JKAA CC(C)(C)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 1895384 YJIFUUZMIOIJFF-UHFFFAOYSA-N 479.447 6.682 0 50 JKAA COc1ccc(C(=O)Nc2ccc(Oc3nc(C)nc4sc(-c5ccccc5)cc34)cc2)cc1OC 1895973 ZBMKRIYYNHLEHS-UHFFFAOYSA-N 497.576 6.729 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)ccc1Br)Nc1ccccc1-2 2085806 JYZMPVRODUDPBT-IBGZPJMESA-N 473.396 5.705 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C(=O)Nc2ccccc2F)c1C 2757630 DXBVQLURLQJABB-UHFFFAOYSA-N 495.359 6.184 0 50 JKAA Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)N2c3ccccc3Sc3ccccc32)c1 2768838 MRJKZSPWWBBDKL-UHFFFAOYSA-N 472.595 5.045 0 50 JKAA COc1ccc(N(Cc2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)cc1 2810005 HSBNQBPPNHDBCR-UHFFFAOYSA-N 475.180 6.067 0 50 JKAA C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n1C 2842021 OALAFQAECOFUCV-LLVKDONJSA-N 471.797 5.646 0 50 JKAA COc1cc(OC)c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1Cl 2867771 LKBGZOZEOBERDM-UHFFFAOYSA-N 462.889 5.553 0 50 JKAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 2873189 YCARBHQJQJPRDQ-UHFFFAOYSA-N 465.015 5.057 0 50 JKAA CCOC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCc1ccccc1-3 2950490 PQNADAXXJFVNRM-UHFFFAOYSA-N 454.617 5.384 0 50 JKAA CC(=O)Oc1cc2c(cc1Cl)C1(OC(=O)c3ccccc31)c1cc(Cl)c(OC(C)=O)cc1O2 4283670 VQVUBYASAICPFU-UHFFFAOYSA-N 485.275 5.412 0 50 JKAA in-vitro O=C(Cn1c2c(s/c1=N\C(=O)c1ccc(Br)cc1)CCCC2)c1ccc(Cl)cc1 4531463 FMSFBYRECXQARU-LVWGJNHUSA-N 489.822 5.468 0 50 JKAA COc1cc(C(NC(=O)c2ccccc2)NC(=O)c2ccccc2)ccc1OCc1ccccc1 9227610 GCBCEWHTCHPTLZ-UHFFFAOYSA-N 466.537 5.133 0 50 JKAA O=C(Cc1c[nH]c2ccccc12)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1 12151353 RPRUXWXXGPDUIO-UHFFFAOYSA-N 463.585 5.104 0 50 JKAA FC(F)(F)c1cccc(CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c1 12376359 HIHCYAQKAXAAKV-UHFFFAOYSA-N 464.516 6.533 0 50 JKAA CCn1nc(C)c(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)c1C 15005615 QPYYKGRSUZVNTL-UHFFFAOYSA-N 488.676 5.096 0 50 JKAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccccn3)nc3c(C)c(Cl)ccc23)CC1 20395569 XDPTZWIQWADMBS-UHFFFAOYSA-N 491.422 6.183 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)cc2OC)c1 25582016 WXHJGGUGWWLJGP-WIOPSUGQSA-N 495.373 5.717 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1Cl 137855822 KRQCFZNUKDVABU-PCCBWWKXSA-N 473.743 5.698 0 50 JKAA CCCc1ccc([C@@H]2O[C@@H](CCC)[C@@H]3O[C@H](c4ccc(CCC)cc4)O[C@H]([C@H](O)CO)[C@@H]3O2)cc1 212574853 PIYNPBVOTLQBTC-QXKMVTLXSA-N 484.633 5.010 0 50 JKAA CCOc1ccc(S(=O)(=O)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)cc1C 225537764 UGQKBBFFLXFWPV-UHFFFAOYSA-N 454.331 5.656 0 50 JKAA CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226824648 BTIOOIGGHNJAGI-BHDDXSALSA-N 450.947 5.113 0 50 JKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC(C)=O)ccc5[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)cc1 245253996 XTWNDBCQIVBUMG-MMKISRFTSA-N 474.597 6.102 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc(O)cc1)CC(=O)O3 254440511 JXQFZIFQZZUTOS-KKSFZXQISA-N 464.514 5.021 0 50 JKAA biogenic CCCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 257359142 YRLNNPIPHGFZON-NOCLCXSZSA-N 485.797 8.923 0 50 JKAA CC[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CCN(C(=O)OC(C)(C)C)C1 685949487 SORHPLSSEUXJKY-UUOWRZLLSA-N 494.588 5.110 0 50 JKAA O=C(O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 725240946 NQQQYEMLPSIYRI-QHCPKHFHSA-N 480.358 5.894 0 50 JKAA COc1cccc([C@@]2(C)CCN(C(=O)c3cc4c(C)nn(-c5ccccc5Cl)c4s3)C2)c1 1776002930 MTRJLUPXAQHFSC-VWLOTQADSA-N 466.006 5.861 0 50 JKAA Cc1cc(C(=O)N2CCc3ccccc3[C@H]2C(=O)OC(C)(C)C)ccc1NC(=O)CC(C)C 2325861853 ALRDFCTUGANTBW-DEOSSOPVSA-N 450.579 5.061 0 50 JKAA O=C(OC[C@@H]1CCCN2CCCC[C@@H]12)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 978059 OFMRCMZEVATFDR-YOEHRIQHSA-N 480.968 5.167 0 50 JKAA O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Br)cc1 1058075 QCLNVHACYZAFMU-UHFFFAOYSA-N 489.420 5.065 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)c3cc(OC)ccc3OC)n2-c2ccc(Cl)cc2)cc1 1132617 OYUIVHNIISLDKG-UHFFFAOYSA-N 495.988 5.589 0 50 JKAA CC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 1137913 KDMNFEVKCSUUDE-UHFFFAOYSA-N 477.369 5.030 0 50 JKAA COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1C(=O)Nc1cccc(Cl)c1 1165118 WIFJGIUILYGMGZ-UHFFFAOYSA-N 451.331 5.055 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)c1 1173609 TYPRQYPVQMIPPA-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCc1ccccc1-2 1744612 ROFWQDFXMHEXLH-UHFFFAOYSA-N 456.361 5.705 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)sc2c1CC[C@@H](C)C2 1771338 DDFVVHQTTGXCAO-LLVKDONJSA-N 490.375 5.171 0 50 JKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(Cl)cc3Cl)cc12 1799070 SEGQBPSIDYIVOP-UHFFFAOYSA-N 458.135 6.566 0 50 JKAA biogenic CC(C)CCOC[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 2276814 JCFKAXYHTKFVAS-WADWEFIESA-N 478.998 5.067 0 50 JKAA O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc(O)cc2)N1Cc1ccccc1 2705010 YOYHSBVVGYXMCF-OAQYLSRUSA-N 462.299 5.007 0 50 JKAA COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1Cl 2881833 MOFDFJVCOPWJJX-UHFFFAOYSA-N 465.358 5.364 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2985133 ZYYRJLKYPUSLOV-UHFFFAOYSA-N 468.003 6.061 0 50 JKAA COc1cccc(CCNC(=O)[C@H]2CC23CCN(Cc2ccc(-c4ccccc4)cc2)CC3)c1 11998372 PXMADMQQKUBIIV-MUUNZHRXSA-N 454.614 5.323 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CCc3c[nH]c4ccccc34)cnc2n1CCC(C)C 14539782 GYSSWGJUOJQSHB-SFHVURJKSA-N 489.620 5.742 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccc(O)cc3)cnc2n1Cc1ccccc1 14542495 UZTDFBPIZMQQGU-UHFFFAOYSA-N 496.523 5.034 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCC2)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccsc1)C2 14881726 JEEFYUBVARCSMT-NRFANRHFSA-N 490.572 5.852 0 50 JKAA CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@H](C)C[C@H]3[C@@H]2c2cccs2)n1 17143468 XEKLZCIREFFVCS-FBPMPNSMSA-N 471.051 6.362 0 50 JKAA Cc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(Cl)cc3nc2N(C)C)s1 20600619 AJGDQKKIIWFMKY-UHFFFAOYSA-N 494.016 5.895 0 50 JKAA FC(F)Oc1ccc(-c2nn(-c3ccc(Cl)cc3)c(-c3ccc(OC(F)F)cc3)c2Cl)cc1 20617866 QLBPJDBLKFDHGE-UHFFFAOYSA-N 497.275 7.716 0 50 JKAA COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c(OC)c1 25581485 KGAIKJQDZBOBMV-OFVILXPXSA-N 450.922 5.608 0 50 JKAA Nn1c(Cc2cccs2)nnc1S[C@@H](CC(=O)c1cccs1)c1ccc(Cl)cc1 45067828 MZKDGOGMKNQZLV-SFHVURJKSA-N 461.037 5.466 0 50 JKAA CC(C)(C)Oc1ccc(OC[C@@H]2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1 84668613 MOPAGKWBFUICQT-VWLOTQADSA-N 465.593 6.663 0 50 JKAA Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1 226123106 DCGDPJCUIKLTDU-SUNYJGFJSA-N 490.461 5.117 0 50 JKAA in-vitro C[C@H](NCCCCCCCCCCN[C@H](C)[C@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 245309692 FLUZEKUQBMOUMU-XSHKJCDBSA-N 496.692 5.743 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)[C@]1(C)C(=O)O 248331845 IAWGZKRQDHPFCZ-MTFVCPQDSA-N 498.748 7.804 0 50 JKAA biogenic,in-vitro C[C@@H](NC(=O)c1ccc(N2CC[C@H](CC(F)(F)F)C2)nc1)c1cccc(Br)c1 1875360661 DWTXMMDTDISAIG-ZIAGYGMSSA-N 456.306 5.114 0 50 JKAA O=C(NC1CCCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 647031 YKFRSWORQXXUAZ-NVXWUHKLSA-N 461.315 5.913 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccccc2)cc1 888153 NVDRVLNQQKWUNU-UHFFFAOYSA-N 494.020 5.662 0 50 JKAA CSc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1 1079751 VEAVEGKUPMNALI-VWLOTQADSA-N 454.599 6.303 0 50 JKAA COc1cc(NC(=O)c2cc(Br)ccc2OC)ccc1NC(=O)c1ccccc1Cl 1140678 BAGJDMKNTFSAIQ-UHFFFAOYSA-N 489.753 5.624 0 50 JKAA CCc1cccc(C)c1NC(=O)CSc1nc2cc(C)cc(-n3nc4ccccc4n3)c2o1 1141140 BKTIVRNYLKINFM-UHFFFAOYSA-N 457.559 5.472 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1 1167947 WFGORLXQQWBLHZ-UCQKPKSFSA-N 492.984 5.902 0 50 JKAA O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Oc1ccc2ccccc2c1 1457098 RFMBBBLHFCEWLO-QYVZARNFSA-N 473.528 5.028 0 50 JKAA Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O 1549989 YDBLKRPLXZNVNB-UHFFFAOYSA-N 453.507 6.201 0 50 JKAA investigational O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O 1867123 SSVDIWVJDGITLF-AREMUKBSSA-N 495.918 5.922 0 50 JKAA O=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1Br 2145415 UBEXFJCWSUIRMU-UHFFFAOYSA-N 471.220 5.614 0 50 JKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)COc1nc2ccccc2s1 2207702 FRNFUDURZGBLEP-UHFFFAOYSA-N 486.665 6.485 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2sc3c(c2c1=O)CCCC3 2374988 ZKIKKLHESGQXGZ-UHFFFAOYSA-N 468.431 5.394 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)NC3CCCCC3)c3cc(Br)ccc3n2)cc1 2789262 WVWQSWFEFYWWLT-UHFFFAOYSA-N 465.435 7.069 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)NCCc1ccccc1 2839879 OFAGGDOJZDGDOO-UHFFFAOYSA-N 497.451 5.751 0 50 JKAA CSc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2861800 CONPBKVQFXLPAD-QFIPXVFZSA-N 492.394 6.023 0 50 JKAA CCOc1ccc(NC(=O)[C@H](C)Oc2ccccc2C(=O)Nc2cccc(Cl)c2Cl)cc1 3001177 MDPIEDWPUPXDGN-HNNXBMFYSA-N 473.356 6.050 0 50 JKAA aggregator O=C(Cc1cccc2ccccc12)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl 3051456 OUFSESIJWLEOSH-LJQANCHMSA-N 466.821 5.181 0 50 JKAA O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1 6974504 VPMBXXMBLXXWDL-NDENLUEZSA-N 466.262 5.152 0 50 JKAA O=c1c2ccccc2nc(/C=C/c2cn(Cc3ccccc3)c3ccccc23)n1-c1ccccc1 8926434 PUXOQRFLOXFMPA-FMQUCBEESA-N 453.545 6.559 0 50 JKAA Cc1c(Cl)cc2nc(SCc3csc(C45CC6CC(CC(C6)C4)C5)n3)oc2c1Cl 9614353 HSGAMCCTWVEKQH-UHFFFAOYSA-N 465.471 7.660 0 50 JKAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc(C(F)(F)F)c2)CC1 11783553 CELZTWISFJODHO-VWLOTQADSA-N 484.566 5.034 0 50 JKAA O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CC12CCN(Cc1c[nH]nc1-c1ccccc1)CC2 11789691 DVOJCDQCOPDZJD-JOCHJYFZSA-N 468.523 5.014 0 50 JKAA O=C(NCc1nnc(SCc2ccncc2)n1Cc1ccccc1)c1cccc2ccccc12 11963283 IKRHCAUXUWBNAJ-UHFFFAOYSA-N 465.582 5.097 0 50 JKAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)c1ccc2ccccc2n1 11970104 WOPXRPHPEXCGRP-UHFFFAOYSA-N 476.536 5.309 0 50 JKAA CC[C@@H](NC(=O)c1ccc(C(=O)c2cc(OC)ccc2OC)cc1)C12CC3CC(CC(C3)C1)C2 12418775 ZCWHFGVORAVMPO-PTKQKJFBSA-N 461.602 5.660 0 50 JKAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@@H](c4nc(C)ncc4-c4ccc(F)cc4)C3)cc2)n1 12509989 VIGILCUOIXIRRB-RUZDIDTESA-N 483.591 5.473 0 50 JKAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(-c2ccccc2)cc1 14632597 PEYWNXMITXNNRZ-NDEPHWFRSA-N 463.533 6.408 0 50 JKAA COc1cc(CN2CCC3(CC2)C[C@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)ccc1O 14987880 WCIVSGWAFQIESG-MHZLTWQESA-N 484.640 5.341 0 50 JKAA CC(C)c1ccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3n2)cc1 16226197 QIBVGPLAFKURJH-UHFFFAOYSA-N 493.607 5.712 0 50 JKAA O=C(Nc1cccc(Cl)c1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 16671620 VNIZPVIHWVOFEP-UHFFFAOYSA-N 476.985 5.988 0 50 JKAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCCOc1ccc(C(C)(C)C)cc1 23128383 ZZFBSJYINGFOSX-JWGURIENSA-N 454.592 5.369 0 50 JKAA O=C(N[C@@H](SC1=NCCS1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 25577750 UZRCBXGYHXOKCY-KRWDZBQOSA-N 459.851 5.467 0 50 JKAA CCCc1c(OC/C=C/COc2ccc(Sc3ccc(C(=O)O)cc3)cc2)ccc(C(C)=O)c1O 43761419 ZDKROPUQCFYYOX-SNAWJCMRSA-N 492.593 6.411 0 50 JKAA Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2 57318556 DNVXATUJJDPFDM-KRWDZBQOSA-N 456.999 5.531 0 50 JKAA in-vitro O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2Cl)C(=O)N1c1c(Cl)cccc1Cl 137793264 VFFXYHZJXFSTJB-IRFCIJBXSA-N 473.743 5.698 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)cc2)C(=O)N1c1c(Cl)cccc1Cl 137878645 XAWGCHOHQDTCLG-IRFCIJBXSA-N 457.288 5.184 0 50 JKAA C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12 200856271 MPMKMQHJHDHPBE-RUZDIDTESA-N 485.005 5.053 0 50 JKAA in-vitro Cn1ccnc1SCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 229567262 XCZKPMGHSCHYOX-ZIIHEKLWSA-N 454.646 5.458 0 50 JKAA CCCCN1C(=O)CC[C@H](C(=O)N2CCC[C@H]2c2nc3ccccc3s2)[C@H]1c1ccc(OC)cc1 239402941 RICAIEQYGCGSFB-RZPFDVGOSA-N 491.657 5.748 0 50 JKAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc(OC)c1OC 409415412 GRBSNFVSPCVLKM-DEOSSOPVSA-N 489.572 5.173 0 50 JKAA CCCC(=O)O[C@@H]1C=C2C(Cl)=C[C@@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 1772491702 WMNKNTNQPACBNC-UPZZKYGESA-N 477.041 5.895 0 50 JKAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H]3CCCc4c3[nH]c3c(Cl)cccc43)CCSCC2)o1 1776111912 XHXLEIMHBZVPPF-GOSISDBHSA-N 487.021 5.137 0 50 JKAA COc1ccc([C@@H]2CCCN2C(=O)N[C@@H]2CCCN(c3ccc(Cl)cc3Cl)C2=O)cc1OC 2325828406 GHYHREBQKLZDCI-MOPGFXCFSA-N 492.403 5.053 0 50 JKAA O=C(CSc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1 633174 AZGPIJDPBBJCDT-UHFFFAOYSA-N 462.427 6.533 0 50 JKAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@H](C)C3)c1 644115 AGUBQFATHIACFZ-AWEZNQCLSA-N 468.550 5.534 0 50 JKAA CC(=O)c1cccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccc(C)cc2)c1 899425 LOKGUGYWZKYZOG-OEAKJJBVSA-N 477.358 5.370 0 50 JKAA CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)NCc4ccccc4)c23)CO1 1068213 KBAVLCVKKVJCSR-JOCHJYFZSA-N 459.662 5.063 0 50 JKAA Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)C(C)C)c1 1130339 XEGIZSUMYKVYSQ-QHCPKHFHSA-N 479.650 5.105 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)COc4cccc(C)c4)ccc3o2)cc1Br 1208379 NJZPWQXYBZLBMC-UHFFFAOYSA-N 467.319 5.592 0 50 JKAA CC1(C)Cc2c(c(-c3ccccc3)nc3oc(C(=O)c4ccc(Br)cc4)c(N)c23)CO1 1869282 CRDMNZWVBWHECP-UHFFFAOYSA-N 477.358 5.922 0 50 JKAA O=C(O)c1ccc(COc2ccccc2/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1 2164870 FCGRHEARLRJNBY-MTJSOVHGSA-N 465.914 5.858 0 50 JKAA CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3cccc4ccccc34)nc21 2746439 IJHKWUGZVFFIJB-QFIPXVFZSA-N 455.587 6.052 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)c3n2)cc1 2769592 SFANXRMZMVDVAN-UHFFFAOYSA-N 481.934 5.258 0 50 JKAA Clc1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)c(Cl)c1 2800471 ZDNSUHVHXNCNKL-UHFFFAOYSA-N 477.311 5.609 0 50 JKAA Cc1cccc(-n2c(CCc3ccccc3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)c1 2842874 TVHUACCVYZCLTN-UHFFFAOYSA-N 470.642 6.017 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1OC 2978324 OSCJFHBNNRXNJL-HSZRJFAPSA-N 458.543 5.351 0 50 JKAA CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2cccs2)cc1 8595720 WINVIAOADJXVCF-XMMPIXPASA-N 473.554 5.463 0 50 JKAA aggregator COC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 8867670 DOPAKZNCXYINFI-XMMPIXPASA-N 462.962 5.434 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2F)C1 11839751 TZMISEXFYZYFMS-MRXNPFEDSA-N 456.974 5.285 0 50 JKAA NC(=O)c1sc2nc(C(F)F)cc(-c3ccccc3)c2c1NC(=O)c1ccc(Cl)cc1 13959997 JCDAPOJMVNYSGX-UHFFFAOYSA-N 457.889 5.906 0 50 JKAA Cn1nc(C2CC2)c2c(C(=O)Nc3ccn(Cc4ccc(Cl)c(Cl)c4)n3)cc(C3CC3)nc21 13960973 PGPSEWATVWVGPG-UHFFFAOYSA-N 481.387 5.527 0 50 JKAA Cc1ccc2[nH]c(C(=O)N3CCC([C@@H](Cc4ccccc4)N(C)Cc4cn(C)nc4C)CC3)cc2c1 14990874 GIFJEYHLANNEAF-GDLZYMKVSA-N 483.660 5.114 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2ccccn2)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 15004774 WOPONUITBFFELW-HSZRJFAPSA-N 494.041 5.575 0 50 JKAA CCOc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 20190266 NQMSGGZTBFRJHL-UHFFFAOYSA-N 467.616 5.036 0 50 JKAA CCc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccccc5Cl)oc4C)CC3)c2c1 20213223 UJGMJYFRXMZQFY-UHFFFAOYSA-N 477.992 5.290 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C(=O)c4ccc(-c5ccccc5)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 25558691 BYYDXYNPXVXEOR-POURPWNDSA-N 478.979 7.068 0 50 JKAA CCCCCCOc1ccccc1/C=c1/sc2nc(-c3ccc(Br)cc3)nn2c1=O 26503218 WAAHFJURIJDTDD-HMMYKYKNSA-N 484.419 5.087 0 50 JKAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCC(c2nc3cc(F)ccc3[nH]2)CC1 42888489 XUDNWYYWRRHJPL-HHHXNRCGSA-N 484.575 5.044 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3cc(C)ccc3N12 226837957 SYPXQUYAKSOJLY-TXQUNOLYSA-N 496.994 5.601 0 50 JKAA O=C1C[C@@H](c2ccc(-c3ccccc3C(=O)O)o2)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253399265 CSPOKPLJVKDMTL-FQEVSTJZSA-N 496.446 5.998 0 50 JKAA biogenic CC(=O)O[C@@H]1C=C2[C@@H](OC(C)=O)C[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1 257348946 KFYYRJPCJHIFRL-HNJVQKQMSA-N 486.737 7.501 0 50 JKAA COc1cc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)ccc1O 263622443 YYYNXPWXUTUFAG-OXQOHEQNSA-N 494.540 5.029 0 50 JKAA Cc1ccc(NC(=O)Nc2cccc3c2CCN(C[C@H](O)COCC2=CC[C@H]4C[C@H]2C4(C)C)C3)cc1 1875351924 NRSWZUOAFRLZCC-SCTDOJESSA-N 489.660 5.367 0 50 JKAA CC(C)(C(=O)NC[C@@H](NC(=O)[C@@H]1CCCCS1)c1ccc2ccccc2c1)c1ccccc1 1875360411 HMIVCMMXHMPAKV-RPBOFIJWSA-N 460.643 5.377 0 50 JKAA C[C@@H]1Cc2c(Br)ccc(Br)c2CN1Cc1nc(C2CCCC2)no1 2325827320 BVLHXQBFYLKXFF-LLVKDONJSA-N 455.194 5.199 0 50 JKAA CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)cc12 950299 LSDHSDMYXUIKFE-UHFFFAOYSA-N 457.523 5.385 0 50 JKAA COc1ccc(C(=O)CSc2nnc(COc3c(C)cccc3C)n2-c2ccccc2)cc1 1074790 XDEUJFUZJFZOAI-UHFFFAOYSA-N 459.571 5.447 0 50 JKAA COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1 1299762 IRIGTMXUOYKYKY-UHFFFAOYSA-N 479.005 5.944 0 50 JKAA CCOC(=O)CN1C(c2cccc(Cl)c2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1 2288647 DIWVZUDKMGEALZ-QHCPKHFHSA-N 483.793 6.149 0 50 JKAA Cc1sc(NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)c(C(N)=O)c1-c1ccc(F)cc1 2772986 CZKFTCLVZZGNAK-WOJBJXKFSA-N 450.579 6.001 0 50 JKAA CCCOc1ccc([C@@H]2Oc3nc(SCCC)nnc3-c3ccccc3N2C(C)=O)cc1 2821960 SAHJMRAOWGNCIM-QHCPKHFHSA-N 450.564 5.274 0 50 JKAA CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1 2861258 REPMKLXJADIFQZ-UHFFFAOYSA-N 456.995 5.368 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1cccc(-c2nc3cc(C)ccc3o2)c1C 2930623 HPKDKXMYBOHTDB-UHFFFAOYSA-N 451.320 6.135 0 50 JKAA O=C(CCCCC(=O)Nc1ccc(Nc2ccccc2)cc1)Nc1ccc(Nc2ccccc2)cc1 8398026 OYPBVBGMGHRPTK-UHFFFAOYSA-N 478.596 7.311 0 50 JKAA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc(Br)cc1 8431172 IDTQJOMDLVHDKK-RPAJCDSYSA-N 469.379 5.248 0 50 JKAA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NC2CCCCC2)cc1 8441279 FFUKLXUANOMUSY-JLPGSUDCSA-N 497.422 6.782 0 50 JKAA COc1ccc(OCc2cccc(C(=O)Nc3cc4oc5ccccc5c4cc3OC)c2)cc1 8455206 YPOZAKYTHWEDGY-UHFFFAOYSA-N 453.494 6.435 0 50 JKAA CCCCCCc1cc2c3c(c(=O)oc2cc1OC(=O)[C@@H](C)NC(=O)OCc1ccccc1)CCC3 8740191 GGAPQIRJRJQAFZ-LJQANCHMSA-N 491.584 5.625 0 50 JKAA biogenic CNc1nc(NCCOC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc(OC(F)(F)Cl)cc2)n1 8857509 RSGFAKMKGAARRM-UHFFFAOYSA-N 494.974 5.222 0 50 JKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 9495802 GHPLSOAYGOWYSA-DNQXCXABSA-N 487.357 5.262 0 50 JKAA Brc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)s1 9601811 BXRWWBJEYYUIMJ-LJQANCHMSA-N 483.416 6.158 0 50 JKAA CN(CCc1ccccn1)C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 11787182 OVHPPIHMTUCAQR-UHFFFAOYSA-N 467.573 5.113 0 50 JKAA COc1cccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1 11869049 YZJJTEWWSXEVHF-AREMUKBSSA-N 466.622 5.491 0 50 JKAA O=C(c1ccco1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 14967269 IMVDWMIHENRMCJ-IBGZPJMESA-N 461.539 5.364 0 50 JKAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)cc1OC 14996227 ONVKZXIGUXCGFD-IBGZPJMESA-N 495.595 5.228 0 50 JKAA COC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2cccc3ccccc23)c1C 20344907 WDFUMYAAPAVPCV-UHFFFAOYSA-N 464.616 5.667 0 50 JKAA Fc1c(F)c(F)c(Cn2ccc(NC(=S)Nc3ccc(Cl)c(Cl)c3)n2)c(F)c1F 20436289 RCJIGOTWCSCGTB-UHFFFAOYSA-N 467.250 5.743 0 50 JKAA CCN(CC)CC(=O)Nc1c(C)cc(Cc2cc(C)c(NC(=O)CN(CC)CC)c(C)c2)cc1C 22033675 HLVZDZNMDTWJTG-UHFFFAOYSA-N 480.697 5.072 0 50 JKAA COc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577394 MMACOWSOHGQJES-XNMGPUDCSA-N 475.375 7.398 0 50 JKAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)OCc1ccccc1 35238603 YERKYBKIMUQJGT-QHCPKHFHSA-N 483.362 5.050 0 50 JKAA COc1ccccc1-c1ccc(-c2cn(C(=O)N3CCCC[C@@H]3Cc3ccccc3)nn2)cc1 95569910 MXVVJNJNDCJCFS-XMMPIXPASA-N 452.558 5.686 0 50 JKAA Clc1ccc([C@H]2C=C(c3ccc(I)cc3)Nc3ncnn32)c(Cl)c1 100716672 NRQIHFHRCJIHJZ-MRXNPFEDSA-N 469.113 5.246 0 50 JKAA COC(=O)c1ccc(CSc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1 220966648 MCJNVMWTOFHLGT-UHFFFAOYSA-N 452.535 6.636 0 50 JKAA COc1ccc(OC)c(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)c1 239338923 LKVKIPKWGSUVSI-HZCOINMHSA-N 454.570 6.253 0 50 JKAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3N1CC(O)=C(c2nc(-c3ccccc3)cs2)C1=N 252571002 XNRFPRKORCFPAL-OAQYLSRUSA-N 456.571 5.940 0 50 JKAA COc1ccc(OC)c2c1[C@H]1C(=C(C)C)[C@H]2[C@]2(Cl)[C@@]1(Cl)C(Cl)=C(Cl)S2(=O)=O 257346980 KLPCBTCFKCSHRO-KJWYOANISA-N 470.201 5.222 0 50 JKAA Cc1cc(C(=O)NCCc2cn(CCC(C)C)c3ccccc23)c2cnn(C3CCCC3)c2n1 888088250 AMVMZJPVPOLCNB-UHFFFAOYSA-N 457.622 5.828 0 50 JKAA COc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1ccc(C)cc1)N1N=CNC1=N2 632267 BSCKHZHXHJBJQL-JWQCQUIFSA-N 456.933 5.461 0 50 JKAA COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)cc1OC 866936 FSLDYVGVIUBFEH-ABAIWWIYSA-N 470.835 5.059 0 50 JKAA COc1cc(/C=C/C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc(OC)c1OC 953923 YVJJQKMJDGYIEQ-WUXMJOGZSA-N 460.555 5.949 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nnc2-c2cccnc2)cc1 1245195 JNJAZEYXSLQXAT-UHFFFAOYSA-N 459.575 5.076 0 50 JKAA O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccccc1Br 1746134 FTAZXAHGDIAOES-UHFFFAOYSA-N 469.429 6.918 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3sc4c(c3c2=O)CCCC4)cc1 1898702 DFZYYMXDIDCOQX-UHFFFAOYSA-N 489.666 5.982 0 50 JKAA CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)ccc1C 2296570 VSUOMLQWHIWZAI-UHFFFAOYSA-N 473.385 5.564 0 50 JKAA O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12)c1ccccc1 2338815 SAQHHVWSVUNAAK-UHFFFAOYSA-N 480.745 6.357 0 50 JKAA Cc1cc2nc(SCCOC(=O)COc3ccc(Cl)cc3Cl)nc(C)c2cc1C 8432482 LONDHEPFOXTYOU-UHFFFAOYSA-N 451.375 5.576 0 50 JKAA O=C(CSc1nnc(-c2ccco2)n1-c1cccc2ccccc12)Nc1ccc(C(=O)O)cc1 9233156 FMSWVCVSDMFNFC-UHFFFAOYSA-N 470.510 5.110 0 50 JKAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc2c(c1)Cc1ccccc1-2 11784843 XZDDQWVNEOLIND-CUNXSJBXSA-N 482.653 5.394 0 50 JKAA Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n(-c3cccc(C(F)(F)F)c3)cc2n(C)c1=O 12428152 UXABWYJAHIJKED-UHFFFAOYSA-N 468.262 5.021 0 50 JKAA CC(C)=CCC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 13330601 LPHOGVFYEBRXSC-WIUKAADNSA-N 472.710 6.515 0 50 JKAA biogenic,in-vitro CCc1c(C)sc(NC(=O)c2cccc(Oc3ccccc3)c2)c1C(=O)N1CCOCC1 20191364 DTBSBZVNLNGSMZ-UHFFFAOYSA-N 450.560 5.136 0 50 JKAA CC[C@@H](C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 20573247 LVLUWUBPBYZDEV-GOSISDBHSA-N 465.644 5.760 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccc(OCc3ccccc3)cc2)sc2c1CC[C@@H](C)C2 25559362 DQOIWCTVIFSNBQ-GOSISDBHSA-N 479.598 5.646 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2c(F)cccc2Cl)cc1 25783185 NNRCVRQUVYMTPV-NZQKXSOJSA-N 487.756 6.493 0 50 JKAA COc1ccccc1-n1c(/C=C2/C(=O)N(Cc3ccccc3)c3ccccc32)nc2ccccc2c1=O 32618031 OXDZCCMIWYHKHU-LYBHJNIJSA-N 485.543 5.482 0 50 JKAA CCOC(=O)CN1[C@@H](c2ccc(OC)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 55453998 ZOGZCKNWOUKEMZ-RPBOFIJWSA-N 481.390 5.537 0 50 JKAA O=C1CN(C(=O)c2ccccc2Cl)[C@H](c2cccc(Cl)c2)c2cc(Br)ccc2N1 170612487 CLAUBCRZHPGCBF-OAQYLSRUSA-N 490.184 5.940 0 50 JKAA COC(C)(C)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3C=C[C@]45OC[C@@]3(CC[C@@]12C)[C@H]4CC[C@@H](O)C5(C)C 249698226 VQRZZBXVRJGWRS-WMNUUSJLSA-N 470.738 6.949 0 50 JKAA biogenic CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 253504334 ZMZSWQGXOQDHQU-QSOWTKJTSA-N 469.710 6.188 0 50 JKAA biogenic CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)[C@@H]1OC(C)=O 254797821 OFAGQSDJVOSJMA-YZSBWWKZSA-N 486.737 7.501 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 257348367 DYOAKNMHUOEBOA-PEOMWAFISA-N 456.711 7.241 0 50 JKAA Cc1ccc(-c2nc(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c3oc(-c4ccc(C)cc4)nc3n2)cc1 1775976110 JOTRNUYINSMZRY-OFNKIYASSA-N 489.579 5.354 0 50 JKAA COc1ccc(NC(=O)c2ccc3c(c2)[C@H]2[C@@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1OC 1776004148 LEHDFGZANDCGLN-MVOJXVKFSA-N 454.570 6.253 0 50 JKAA CC(C)c1cc(N2CCC[C@@H]2C2CCN(C(=O)CC3CCC(C(C)(C)C)CC3)CC2)ncn1 1875338239 QMQIHCMUJLBECV-LQOCYXTFSA-N 454.703 6.050 0 50 JKAA CC(C)(C)c1cccc([C@@H](NC(=O)[C@H]2COc3ccc(O)cc3O2)c2ccc(Cl)cc2)c1 1875343160 SBKFBASRSNELMS-RPWUZVMVSA-N 451.950 5.389 0 50 JKAA COc1ccc(Oc2ccc(NC(=O)Nc3c[nH]c4cc(Br)ccc34)cn2)cc1 1875353504 VKVJKNMVIMQVQV-UHFFFAOYSA-N 453.296 5.770 0 50 JKAA O=C(Nc1ccc(Cn2cc(Br)cn2)cc1)/C(=C/c1ccccc1)c1ccccc1 652282 CUAKVZXJACWURS-BUVRLJJBSA-N 458.359 5.873 0 50 JKAA CCOc1ccc(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3cc(C)ccc3n2)cc1 653278 NYCFSFNSQMSVHA-UHFFFAOYSA-N 479.624 6.003 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)ccc1OCc1ccc(Br)cc1 1104087 KBZOYXGKNNQYJG-UNOMPAQXSA-N 462.365 5.483 0 50 JKAA O=C(COC(=O)c1ccc2c(c1)-c1ccccc1C2=O)c1ccc(OC(=O)c2ccccc2)cc1 1838316 HFPGYIAEFNIKLA-UHFFFAOYSA-N 462.457 5.157 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)C(c1ccccc1)c1ccccc1 2052209 YCUTZMHHAVBBFF-UHFFFAOYSA-N 479.561 5.846 0 50 JKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cc(Br)ccc1Cl 2056908 KHPPPQCMQIFFRS-UHFFFAOYSA-N 462.130 6.816 0 50 JKAA O=C(CSC1=N/C(=C/c2cccs2)C(=O)N1C1CCCCC1)Nc1ccc2ccccc2c1 2786081 VGUHRTPPWDGHMY-XQNSMLJCSA-N 475.639 6.145 0 50 JKAA CC[C@H](C)c1ccc([C@H](C)NCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 2789210 IMWLCLLJQJPIAX-HOTGVXAUSA-N 472.452 6.375 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@@H](C)c4cn(CC)nc4C)cc3n2)s1 2794256 GZKBNVXEUKFCDE-LBPRGKRZSA-N 476.528 5.055 0 50 JKAA Cc1cc(C)n(Cc2ccc(-c3nc4c5c6c(sc5ncn4n3)C[C@H](C(C)(C)C)CC6)o2)n1 2798118 PVNIWVMEGDLBMC-MRXNPFEDSA-N 460.607 5.612 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1nn(Cc2ccc(Cl)cc2)cc1Br 2858061 RNQBJCRVIUTBOT-UHFFFAOYSA-N 473.680 6.010 0 50 JKAA COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2)ccc1OCC(C)C 2859402 PGTAFJGXDSAAEV-SANMLTNESA-N 469.537 5.582 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)c1 2985465 NZVDCSGPQLDISL-UHFFFAOYSA-N 459.571 6.109 0 50 JKAA O=C1CS[C@@H](c2ccc(OCc3ccccc3)cc2)c2c(O)nn(C3CCCCCC3)c2N1 3017836 NFIHIMABMORZEP-DEOSSOPVSA-N 463.603 5.838 0 50 JKAA Sc1nnc(CCn2c3c(c4ccccc42)CCCC3)n1-c1ccc(Br)cc1 6191288 BORHQEQQJZVBRD-UHFFFAOYSA-N 453.409 5.395 0 50 JKAA Cc1nc2ccc(C(=O)N3CCC([C@H](Cc4ccccc4)N(C)Cc4cccnc4)CC3)cc2nc1C 11913370 GZXBETCXSSBUNK-PMERELPUSA-N 493.655 5.237 0 50 JKAA Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2 12503187 IKENVDNFQMCRTR-UHFFFAOYSA-N 498.586 6.507 0 50 JKAA biogenic,fda COc1cc(OC)c(C2=NO[C@@H](C(=O)N(Cc3ccccc3)c3ccccc3)C2)cc1Cl 12845438 MIHBPUFNSHCXIV-XMMPIXPASA-N 450.922 5.084 0 50 JKAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCC[C@@H](c4ccccc4)C3)c21 14972370 KUFHQCVGPLOGAD-HSZRJFAPSA-N 488.632 5.221 0 50 JKAA O=C(NCCCc1ccccc1)[C@@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2 15008499 PAWGMOFDWHOWKO-SANMLTNESA-N 470.588 5.484 0 50 JKAA CCc1ccc(-c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c3cc(Cl)ccc3n2)s1 20212966 KWTBJDBURSATFY-UHFFFAOYSA-N 475.828 7.416 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2c1 20407644 VVPJNCVDTBNLRP-UHFFFAOYSA-N 453.561 5.929 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(CC)cc3)nc21 20602935 ZZLBVQRQRILMBS-UHFFFAOYSA-N 453.514 6.009 0 50 JKAA Fc1ccc(-c2csc3ncnc(N4CCN(CCOc5ccc(Cl)cc5)CC4)c23)cc1 54290416 RFXKRRUJHHRXDG-UHFFFAOYSA-N 468.985 5.352 0 50 JKAA Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2N(CC(C)C)CC(C)C)cc1 217588960 CJNMMPAEIYFQIJ-UHFFFAOYSA-N 497.647 6.605 0 50 JKAA Cc1ccc(C)c(NC(=O)[C@H](OC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c2ccccc2)c1 221949480 NLCBARVZFZBFOY-WYIPMPHOSA-N 496.445 6.260 0 50 JKAA O=C([C@@H]1C[C@H]1c1cccc(Br)c1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 229789187 BMKPINDVGZISEM-LSTHTHJFSA-N 470.342 5.148 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(Br)ccc2OC)cc1 248260153 VQEOFPBVXJSSLJ-URXFXBBRSA-N 499.792 6.362 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@]34C=C[C@]13c1c(ccc3ccccc13)CC4)C2 248327613 AMTKVMCNGZUYCT-DMGPCXHJSA-N 491.635 5.458 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)cc2)cc1 251983978 GSQJNZBAMQEOBT-UPVQGACJSA-N 451.339 6.393 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H](O)[C@@H]32)C1 257350700 ZIXFYFURYSAVIY-NBSZPXLISA-N 458.727 7.320 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1 1875272803 XENJLAIWFFONOM-UHFFFAOYSA-N 493.507 6.109 0 50 JKAA C[C@H](c1ccc(Cl)cc1Cl)n1nnnc1N1CCCN(Cc2ccccc2)c2ccccc21 1875346912 OOYYECDFFSRKOF-GOSISDBHSA-N 479.415 6.138 0 50 JKAA COCC1(Cc2nc(C3CCC(C(C)C)CC3)nn2-c2ccc(F)cc2C(F)(F)F)CCOCC1 1875348868 FMMZYKFUKGTSKT-UHFFFAOYSA-N 497.577 6.341 0 50 JKAA Cc1cnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O 2382215002 FMOPHFSPINWSOV-QGZVFWFLSA-N 460.496 6.195 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)c(Cl)c2)cc(OCC)c1OCC 678835 KWVSHPHHZKFRJD-UHFFFAOYSA-N 492.041 5.263 0 50 JKAA COc1ccccc1[C@H](CCN(Cc1ccc(OC(C)C)cc1)C(C)=O)c1ccc2c(c1)OCO2 779474 BJINKCRYMIKKCL-RUZDIDTESA-N 475.585 5.782 0 50 JKAA biogenic COc1ccc(Cl)cc1NC(=O)c1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 869865 IZKHPSWYDIESAK-UHFFFAOYSA-N 482.249 5.378 0 50 JKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 943928 AKLMVYMQYJIQKT-FQEVSTJZSA-N 472.850 5.205 0 50 JKAA CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccco2)[C@@H]3c2ccc(OCC)cc2)cc1 984849 IBGQBBPKTOLODP-AWIJLNJVSA-N 470.569 6.514 0 50 JKAA Cc1ccc(Oc2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@]4(C)C3=O)cc2)cc1 1179629 WGPRFHOKEKZUBH-JBNACGBESA-N 471.556 6.574 0 50 JKAA Cc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1NC(=O)c1ccco1 1207771 PGLMTKUAXYQXFP-UHFFFAOYSA-N 465.303 6.115 0 50 JKAA O=C(O)[C@H](Sc1nc2ccccc2nc1S[C@@H](C(=O)O)c1ccccc1)c1ccccc1 1908982 GEZJUJLDFZZQPG-WOJBJXKFSA-N 462.552 5.466 0 50 JKAA CC[C@H](Sc1nnc(NC(=O)c2ccc(Cl)cc2)s1)C(=O)Nc1ccc(C(C)=O)cc1 2177767 ISCDCTQOLZVINS-KRWDZBQOSA-N 474.995 5.156 0 50 JKAA O=C(CSc1nc2ccc(NC(=O)c3ccccc3Br)cc2s1)c1ccccc1 2385378 XOCBMLMWZNEDJG-UHFFFAOYSA-N 483.412 6.286 0 50 JKAA O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(-c3nc(-c4ccccc4)c4ccccc4n3)cc1)C2=O 2878894 JQZUDOFRTGMEAW-UHFFFAOYSA-N 471.472 5.463 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccc(Cl)cc1 2982883 UAEPKFKUWMGBSN-UHFFFAOYSA-N 476.772 6.582 0 50 JKAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1cc(-c2cccnc2)nc2ccccc12 6394807 RWKQXWVBQWGNSV-UHFFFAOYSA-N 479.561 5.988 0 50 JKAA Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1 10013866 TYTPLVSEPJBTMP-DEOSSOPVSA-N 498.608 5.842 0 50 JKAA Cc1cc(C)n(-c2cccc(C(=O)N(Cc3cccc(OC[C@H]4CCOC4)c3)Cc3ccccn3)c2)n1 11912957 GPFDHBYZKAMGKE-VWLOTQADSA-N 496.611 5.142 0 50 JKAA COc1ccc(OC)c(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1 12037595 SXBIDSNZTIRJRA-RUZDIDTESA-N 497.035 5.546 0 50 JKAA O=C([C@H]1CC12CCN(Cc1ccc(-c3cccc(Cl)c3)o1)CC2)N1CCN(c2ccccc2)CC1 12056193 SBJHVGPCOWCRNE-AREMUKBSSA-N 490.047 5.551 0 50 JKAA O=C(Nc1ccc(N2CCC(NCC[C@H](c3ccccc3)c3ccco3)CC2)cc1)c1cnccn1 14984044 KEZUMTKBEKQYLW-AREMUKBSSA-N 481.600 5.103 0 50 JKAA CCn1c(/C=C/c2ccc(Cl)cc2Cl)nc2ccc(I)cc2c1=O 16391983 AGRQRDXBCZDLRE-XBXARRHUSA-N 471.125 5.498 0 50 JKAA COc1cc(C)c(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1C 16672174 HFMQEVDBPBDJFI-MHZLTWQESA-N 451.994 6.130 0 50 JKAA CSc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(Br)c2)cc1 22130584 WLNBESNIWUFMMC-KGENOOAVSA-N 467.388 5.581 0 50 JKAA CC(=O)N1N=C(c2c(C)nc3cc(Cl)ccc3c2-c2ccccc2)C[C@@H]1c1ccccc1C 226783072 XMZFZELBZWJFRC-AREMUKBSSA-N 453.973 6.870 0 50 JKAA Cc1ccc(C2=NN3[C@H](c4ccc(OC(=O)c5ccccc5)cc4)Oc4ccccc4[C@H]3C2)o1 238950384 XSVIYICMPRNRIR-SQHAQQRYSA-N 450.494 6.050 0 50 JKAA CCCN1C(=O)c2ccccc2[C@@H]1c1c(NS(=O)(=O)c2ccc(C)cc2)n(C)c2ccccc12 334163490 UYNAAEFGKYWULB-RUZDIDTESA-N 473.598 5.243 0 50 JKAA CC(C)(C)c1cc(NC(=O)COC(=O)CSc2ccc(Cl)cc2)n(-c2ccccc2)n1 1775995837 CSFZVISLDJTCNG-UHFFFAOYSA-N 457.983 5.097 0 50 JKAA O=C(CCCOc1ccc(Br)cc1)OCc1noc(-c2ccc(Cl)cc2)n1 1875353174 MNAWDWHDLDUULO-UHFFFAOYSA-N 451.704 5.055 0 50 JKAA CC[C@H](NC(=O)Nc1cccc(OCc2ccccc2OC)c1C)c1cccc2ccccc12 1875359635 LHAHWKRHQIVSIY-VWLOTQADSA-N 454.570 7.009 0 50 JKAA FC(F)(F)c1ccc(-c2ccc(CNc3ccc(-n4ccc(C(F)(F)F)n4)cc3)o2)cc1 2325878255 JDDLCRHXAFZQOL-UHFFFAOYSA-N 451.370 6.782 0 50 JKAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(Br)o1 685970 JTNHMQQHCJNEQK-UHFFFAOYSA-N 480.336 5.217 0 50 JKAA COc1cc2c(CC(=O)Nc3ccccc3)c(O)c(C)c(NCc3ccccc3)c2cc1OC 754325 UUYPYMRBRVLRJP-UHFFFAOYSA-N 456.542 5.664 0 50 JKAA biogenic O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)Nc1ccc(F)c(Cl)c1 1058067 MQJPJRFZXDFIOX-UHFFFAOYSA-N 458.971 5.443 0 50 JKAA O=C(c1ccc(C(=O)N2CCC(c3ccccc3)CC2)s1)N1CCC(c2ccccc2)CC1 1095612 BYKNIIFKYLGPKO-UHFFFAOYSA-N 458.627 5.788 0 50 JKAA COc1cc(-c2nnc(COc3ccc4cc(Br)ccc4c3)o2)cc(OC)c1OC 1156529 ROHYKLMIDBCDLF-UHFFFAOYSA-N 471.307 5.257 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 1172163 GXLJNLKQBZUGRG-UHFFFAOYSA-N 481.961 5.682 0 50 JKAA Cc1cccc(C(=O)NC(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)c1 1429390 RXRONRDQYLPOAA-UHFFFAOYSA-N 456.346 5.180 0 50 JKAA COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1=O 1430348 OPAKVWUJSVTODA-HNNXBMFYSA-N 484.358 6.060 0 50 JKAA Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3 2261738 YCMRYGQQGAZELA-UHFFFAOYSA-N 496.057 6.019 0 50 JKAA CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nc2sc(C)c(C)c2c1=O 2522396 KWYKXTHFRZFFIH-UHFFFAOYSA-N 493.610 5.734 0 50 JKAA Cc1c(OC(=O)c2cccs2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc12 2667422 MGHDBDUYZZONTP-UHFFFAOYSA-N 487.480 6.678 0 50 JKAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccccc1I 2763513 IQOFQJQFFRCBOI-UHFFFAOYSA-N 463.296 5.059 0 50 JKAA Cc1ccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2Cl)cc1 2831791 OFZHBDSVHYGWCV-STZFKDTASA-N 469.766 5.821 0 50 JKAA Cc1cc(Cc2ccc(NC(=O)Nc3ccccc3)c(C)c2)ccc1NC(=O)Nc1ccccc1 2904832 URRPOVGWMJLIDR-UHFFFAOYSA-N 464.569 7.182 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@H](C)C2 2947851 BVLPGOZORZMIQP-HNNXBMFYSA-N 452.551 5.915 0 50 JKAA O=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C(c1ccccc1)c1ccccc1 9614267 SGICOOLCNHCZKQ-UHFFFAOYSA-N 464.609 6.612 0 50 JKAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCC[C@H](c3ccccc3)c3ccco3)CC2)cc1 11790224 CLPJENQMYAPHEX-GDLZYMKVSA-N 494.639 5.385 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)N(C)C(=O)CC(C)C)c1 11813700 XFORYGAMUWKZGD-QDBZKISHSA-N 480.624 5.202 0 50 JKAA C[C@@H](NC(=O)c1ccc(-c2cccc(F)c2)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C 11969635 QICYDABXEWXBPZ-QGZVFWFLSA-N 494.567 5.422 0 50 JKAA CCC[C@@H](NC(=O)c1c(Br)c(C(F)(F)F)nn1C)C12CC3CC(CC(C3)C1)C2 13959398 WRZKXKGENKVBMM-OBCXLNGBSA-N 462.354 5.316 0 50 JKAA CC(=O)Nc1ccc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)cc1 15003504 SHSJLDPDUYSBAU-MHZLTWQESA-N 490.575 5.227 0 50 JKAA c1ccc(CO[C@H](C[C@@H](OCc2ccccc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1 15776158 HOOUCNLRFIMCNX-FQLXRVMXSA-N 490.567 5.697 0 50 JKAA O=C(c1cc(-c2ccccn2)nc2ccc(Cl)cc12)N1CCN(C/C=C/c2ccccc2)CC1 16392195 OGLSKLUYPFZCKX-RMKNXTFCSA-N 468.988 5.421 0 50 JKAA C[C@H](Oc1ccc(Br)cc1)c1nnc(SCc2c(F)cccc2Cl)n1C 20551479 AYFSCZXHUIBQFW-NSHDSACASA-N 456.768 5.802 0 50 JKAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)C1 20569387 XQIZLYRQJHJAJS-GJZGRUSLSA-N 471.570 5.181 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1)c1cccc(Cl)c1 22216221 XEJMZDLLQYLDPE-UHFFFAOYSA-N 451.309 6.758 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1OC 25560129 BVSLTGWLJIHUSC-HTAPYJJXSA-N 455.308 5.302 0 50 JKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577431 IKROOTNAKNALID-LBNVMWSVSA-N 452.941 6.554 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 229997992 UWLGEGGSZYIQSL-PWRODBHTSA-N 473.743 5.698 0 50 JKAA Cc1ccc2c(-c3ccccc3)nc(Nc3cccc(C(=O)Nc4cccc(Cl)c4)c3)nc2c1 252498130 QUKNWQXSEHZFEM-UHFFFAOYSA-N 464.956 7.255 0 50 JKAA CSCC[C@H](NC(=O)C[C@@H](c1cccc2ccccc12)n1cccc1)c1nnc2ccccn12 263587116 CHTOQOGVEZDCPK-ZEQRLZLVSA-N 469.614 5.274 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)CCC3CCCC3)CC2)N(C)Cc2ccccn2)c1 299759642 MJHFAIRKQWLAMJ-NDEPHWFRSA-N 463.666 5.342 0 50 JKAA COc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2cc3ccccc3nc2Cl)C1 328599787 UEODKDZHSSJWRM-QHCPKHFHSA-N 477.973 5.437 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@H](C)CN4C(C)=O)[C@H](C)[C@@H]32)C1 1772492112 XBYGONLLFUVZNC-QDOWWOFISA-N 499.736 6.197 0 50 JKAA CC(C)(C)c1ccc(N(C(=O)c2ccccc2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 1875362704 PMSOMUCRHKWOFI-MHZLTWQESA-N 469.629 6.216 0 50 JKAA O=C(CSc1nnnn1-c1ccccc1F)N1c2ccccc2Sc2ccc(Cl)cc21 718079 ZQGDGWSXOLLFPH-UHFFFAOYSA-N 469.954 5.376 0 50 JKAA Cc1ccc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 979757 VTLKZZLWOOIGLT-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)sc2c1CC[C@@H](C)C2 1073329 SVDHZWWACCKJRA-OAHLLOKOSA-N 457.555 5.522 0 50 JKAA CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 1214292 YRWASJQZGWDIDD-SFHVURJKSA-N 451.331 5.077 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCC1)Cc1ccccc1-2 2060616 ZWAHAAGZIXEPBK-UHFFFAOYSA-N 452.620 5.439 0 50 JKAA biogenic COc1ccccc1NC(=O)c1c(NC(=O)c2cccc(Br)c2)sc2c1CCCCC2 2248568 VHJPQSMZKJVTRI-UHFFFAOYSA-N 499.430 6.293 0 50 JKAA COc1ccc(-c2oc3ncn4nc(-c5ccccc5Cl)nc4c3c2-c2ccc(OC)cc2)cc1 2261588 RCPAKUNTCXUTBY-UHFFFAOYSA-N 482.927 6.542 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)c(OC)c1 2837136 BGJJMCQIYQBKCG-QGZVFWFLSA-N 499.677 5.203 0 50 JKAA CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(Oc4ccccc4)cc2)C3=O)cc1 2878899 ZKONSEVIFNRMJN-UHFFFAOYSA-N 464.477 6.030 0 50 JKAA O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1F 2970584 NNLBEUYQZUBRPD-UHFFFAOYSA-N 486.874 5.332 0 50 JKAA Cc1c(NC(=O)c2cc(Br)ccc2Cl)cccc1-c1nc2cc(Cl)ccc2o1 2974325 GEOCZMULYLTNLM-UHFFFAOYSA-N 476.157 7.125 0 50 JKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](C(C)C)n2nc(SCc3ccccc3Cl)nc2N1 8592739 GCHWIJDVCFPPLH-QFIPXVFZSA-N 482.053 6.376 0 50 JKAA CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1OCC 8606550 RWKWOQHAZFFALP-LJAQVGFWSA-N 497.595 5.758 0 50 JKAA CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 9296289 LPJKBRVZGSVKTE-PMACEKPBSA-N 464.635 5.138 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H]([C@@H]1C[C@@H]3C(=CCCC3(C)C)C[C@@H]1C)Nc1ccccc1-2 9600912 FPKKCOFAXQYIMC-FCIXZNIRSA-N 464.679 6.970 0 50 JKAA biogenic COc1ccc(CN(C(=O)CCn2ccc(C)n2)C2CCCC2)cc1OCc1cccs1 11872662 FFFLRRPZSHBOSJ-UHFFFAOYSA-N 453.608 5.202 0 50 JKAA CN1CCC[C@@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(Cc2ccccn2)C3)C1 11913230 MANLPYFXMNAXPQ-OAQYLSRUSA-N 478.036 5.517 0 50 JKAA CCN(CC)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)NCc1cnc2ccccc2c1 12053874 HQMPFFWSZAEZOX-UHFFFAOYSA-N 497.595 5.168 0 50 JKAA Cc1cc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccc(Cl)cc2S[C@H](c2cccs2)C3)on1 12080163 WERPUSZUXJPEMZ-QFIPXVFZSA-N 498.029 5.477 0 50 JKAA Cc1nc(CN(C)Cc2cc3ccc(F)cc3n(CCSc3ccccc3)c2=O)cs1 12157773 VGPRKBGJXVLTKZ-UHFFFAOYSA-N 453.608 5.330 0 50 JKAA Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2ncnc(N[C@@H](C)c3cccs3)c12 12213326 SCSWTRGXFSFJSI-INIZCTEOSA-N 481.622 5.336 0 50 JKAA COc1cc(CN(Cc2ccccn2)C(=O)c2cccs2)ccc1OC1CCCCCC1 12248164 UNFQOMNXMVRMRU-UHFFFAOYSA-N 450.604 6.096 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CCc3ccc(OC)cc3)cnc2n1CCC(C)C 14532447 FIUAEGLUTADDMN-SFHVURJKSA-N 480.609 5.269 0 50 JKAA COc1ccc2cc([C@@H](C)NC3CCN(c4ccc(C(=O)NCc5cccnc5)cc4)CC3)ccc2c1 14982226 BURWPJWYERAGJB-JOCHJYFZSA-N 494.639 5.493 0 50 JKAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1cccc2c(-c3ccccc3)ccnc12 16265331 LDFAPPOTGLLGMW-RAWLKHAVSA-N 478.551 6.298 0 50 JKAA O=C(CCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)Nc1cccc(-c2cnc3ccccc3n2)c1 16426496 OSRZKCCMYIYIIY-UHFFFAOYSA-N 491.334 5.228 0 50 JKAA O=C(CSc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2)c1ccc(Cl)cc1 16945409 QSDMIJLKMAMTGR-UHFFFAOYSA-N 450.991 5.823 0 50 JKAA COC(=O)c1cc(C)sc1NC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1 20344890 DMYPIPMDIYYZHI-UHFFFAOYSA-N 462.600 5.182 0 50 JKAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 25579517 GCMNLYLEOFZYTA-AWEZNQCLSA-N 479.688 6.063 0 50 JKAA C[Si](C)(C)c1cc(Br)c(-c2sc([Si](C)(C)C)cc2Br)s1 169988770 ZKCVPMCCGPMMBH-UHFFFAOYSA-N 468.428 6.092 0 50 JKAA in-vitro CC(=O)N1c2ccc(S(=O)(=O)N(c3ccc4[nH]ccc4c3)[C@H](C)CC(C)C)cc2C[C@H]1C 247921836 HJUSPKPPVXFBOY-QZTJIDSGSA-N 453.608 5.095 0 50 JKAA COc1ccc(Cn2c(NC(=O)Cc3coc4cc(C)c(C(C)C)cc34)nc3ccccc32)cn1 1875346333 AHSNSYZFKNNDQW-UHFFFAOYSA-N 468.557 5.847 0 50 JKAA CC(=O)OC[C@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 2080796767 SYAZYBRDBNTORM-ZYPJDMPPSA-N 498.704 6.759 0 50 JKAA CC[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccc(C)cc1 2325861160 HOEQBBODDMXKAI-MHZLTWQESA-N 461.569 5.731 0 50 JKAA COc1ccccc1-c1ccc(C(=O)Nc2ccc(-c3n[nH]c(-c4ccccc4)n3)cc2)c(O)n1 2325879140 JWKBUWXVHDPKHT-UHFFFAOYSA-N 463.497 5.167 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1115928 AZDMWSCTLYMFCF-KRWDZBQOSA-N 458.967 5.234 0 50 JKAA CN(c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 1116419 KZROGPMTCGYEAY-UHFFFAOYSA-N 468.884 5.436 0 50 JKAA CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 1131291 RWCSVBAGPRJUQQ-UHFFFAOYSA-N 481.803 5.024 0 50 JKAA O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1Sc1ccccn1)c1ccc(Cl)cc1 1170783 IDKKALMRHLQXGQ-GOTSBHOMSA-N 452.988 5.755 0 50 JKAA O=C([C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)N1c2ccccc2CCc2ccccc21 1209283 PPJCHGUNBVLCMI-HHHXNRCGSA-N 458.517 5.487 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccncc2)cc1 1474821 XQTXTKRFIXHOBH-UHFFFAOYSA-N 453.930 5.161 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C)Oc1ccc2c(C)cc(=O)oc2c1 1787305 PHFUESLSOFILAP-INIZCTEOSA-N 477.538 5.413 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCc3cccc(F)c3)cc12 1799084 HJUCAIRHVLJUFN-UHFFFAOYSA-N 469.306 6.757 0 50 JKAA biogenic Cc1cccc(-c2cc(C(=O)Nc3nc(-c4cccc(Cl)c4)c(C)s3)c3ccccc3n2)c1 2749355 PGMVAGKSZLKBMK-UHFFFAOYSA-N 469.997 7.548 0 50 JKAA COc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1Br 2983416 VFIZVJWKBLHQCC-UHFFFAOYSA-N 457.711 6.172 0 50 JKAA CCCOc1cccc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)c1 2996431 SLQHWMLSCXUBSP-UHFFFAOYSA-N 451.320 6.298 0 50 JKAA O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCC1)c1ccccc1 8666954 RRFJXYAEXSLILC-MHZLTWQESA-N 483.612 5.119 0 50 JKAA aggregator O[C@@H](c1cccnc1)c1ccc2c(c1)CN(Cc1cccc(OCc3ccccc3)c1)CCO2 11787148 FEEJENDUEHBAMT-GDLZYMKVSA-N 452.554 5.137 0 50 JKAA Cc1nc([C@H](C)NCc2cc3cc4c(cc3n(Cc3cccc(C(F)(F)F)c3)c2=O)CCC4)cs1 11910912 PLMGGKAPHUXPTC-INIZCTEOSA-N 497.586 6.173 0 50 JKAA COc1ccc(CNc2nc(C)c(-c3ccn(-c4ccccc4F)n3)s2)c(OC)c1OC 14962882 SDHGJETZMJKWGQ-UHFFFAOYSA-N 454.527 5.081 0 50 JKAA O=C(c1sccc1Cl)N1CCC[C@@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 14965479 QGMUATLZYASUNN-QGZVFWFLSA-N 478.980 6.079 0 50 JKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)c2ccccc2)cc1 16212751 QXRAMXJUYICGJB-WEWMWRJBSA-N 479.532 5.232 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CSCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 16393403 MLQVNZPRGUPRLQ-UHFFFAOYSA-N 451.297 5.631 0 50 JKAA O=C1S/C(=C\c2ccccc2)C(=O)N1C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 19893839 UIUCZPXLZAQRJR-MLZDUOQFSA-N 497.403 6.199 0 50 JKAA CCCN(CCC)CC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2Cl)c2ccccc21 96027586 VGCMWUIENABRIP-PMERELPUSA-N 490.091 6.532 0 50 JKAA O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 239438990 ZGXAJTSWRODLIW-HNJSHPOXSA-N 452.554 5.642 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@@]6(CC[C@@H](C)CN6C(C)=O)[C@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 253527800 CUIHFVBXGFUGAP-DUGBXBTHSA-N 497.720 6.117 0 50 JKAA COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4c3c(C)cc3oc(=O)c5c(c43)CCC5)cc2)cc1 263585251 GSDDWWPQQBKOQK-VWLOTQADSA-N 496.559 5.661 0 50 JKAA biogenic C[C@H](CCC(=O)NCc1cccnc1)[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 334162369 RVZKCJDKHIMLLG-AQLAZGDCSA-N 482.709 5.105 0 50 JKAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3cc(C)cc(C)c3)CC2=O)cc1 334163321 YQTCMMMUKSCCBD-LADGPHEKSA-N 499.611 5.012 0 50 JKAA O=C(N[C@@H](Cc1cscc1C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 1772717333 UKIXZKKOAHWXOR-FQEVSTJZSA-N 461.461 5.301 0 50 JKAA O=C(NCc1ccco1)c1c(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)sc2c1CCCC2 1775976093 JEWBCPNQYKFHAA-MOPGFXCFSA-N 454.979 5.546 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(C)cc3)on2)cc1Cl 1857799611 OGDSTQUGUVFXED-UHFFFAOYSA-N 498.970 6.095 0 50 JKAA C[C@H](C(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)c(F)c1 1875332382 QCIVAIKNKCOACY-ZDUSSCGKSA-N 450.894 5.161 0 50 JKAA Cc1c(Cc2ccc3c(c2)OCO3)sc2nc(-c3ccc(NC(=O)c4ccco4)cc3)nc(O)c12 2325705931 GRCNZLAYBFRVRD-UHFFFAOYSA-N 485.521 5.537 0 50 JKAA C[C@H]1Cc2cc(-c3ccc(CNCc4ccc(-c5ccccc5Br)s4)cc3)ccc2O1 2325879041 GCLCFEGXTZSGFH-SFHVURJKSA-N 490.466 7.458 0 50 JKAA COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccccc1Br 651441 SZYPICHGHZEPSN-UHFFFAOYSA-N 470.319 5.060 0 50 JKAA COc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(C(=O)Nc3ccc(OC)cc3)c2)cc1 1234952 GRVALHCXOIYOPV-UHFFFAOYSA-N 495.535 5.461 0 50 JKAA CCOC(=O)c1c(COc2ccc(Br)cc2Br)oc2ccc(OC)cc12 1444305 OUQPJMCZKRWKPB-UHFFFAOYSA-N 484.140 5.722 0 50 JKAA COc1ccccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3 1820423 NLSKQLHTUWGULO-UHFFFAOYSA-N 483.014 5.573 0 50 JKAA O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1cccs1 2185062 NITLDGWCIFLFQR-UHFFFAOYSA-N 458.764 7.362 0 50 JKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)c(OC)c(OC)c2)cc1 2750304 CTDMQAKXSPIXGS-UHFFFAOYSA-N 479.573 5.085 0 50 JKAA biogenic CCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C)c1-c1ccc(CCC)cc1 2767321 AUPSQZHGVMXBRP-UHFFFAOYSA-N 490.452 7.802 0 50 JKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)cc1 2841199 MRDYZJKYZKAUFZ-LBPRGKRZSA-N 499.851 6.209 0 50 JKAA CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2860804 PCELDOITYMCVPK-VWLOTQADSA-N 485.511 5.704 0 50 JKAA Cc1cccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 2886220 BVXWCJQHFZWPHL-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(I)cc1Cl 2970913 JPKCEVSJSQLPOS-UHFFFAOYSA-N 470.521 5.577 0 50 JKAA COc1cccc(OCCOc2c(Cl)cc(/C=C3\N=C(c4ccccc4)OC3=O)cc2OC)c1 2985749 AXFGGVHCILDXNE-HMAPJEAMSA-N 479.916 5.160 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cc(C)ccc3C)CC2)N(C)C(=O)CC(C)C)c1 12051059 QGZSRDAHZVTIJJ-MHZLTWQESA-N 464.650 5.280 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)C2CCC2)nc1CNC(=O)c1cc(C2CC2)nc2ccccc12 12149904 DCGMZHQMGCUOPG-UHFFFAOYSA-N 480.568 5.744 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cccc4ccccc34)cnc2n1CC(C)C 14539900 JLJNRMWXNMYHJH-UHFFFAOYSA-N 496.567 6.090 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1ccc(O)c(Cl)c1)CC2 14881437 NBUAODJGHRUUEZ-JOCHJYFZSA-N 453.026 5.276 0 50 JKAA Cc1ccsc1[C@H]1Cc2c(C(=O)N3CCOCC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 14960638 CRZKYSKLWDASQX-OAQYLSRUSA-N 487.046 5.031 0 50 JKAA Cc1ccc(-c2cc(-c3ccccc3)nc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)n2)cc1 16134086 MVUZZVLWPDKDKG-HKBQPEDESA-N 466.588 7.475 0 50 JKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1Cc1ccc2c(c1)OCO2 16361362 NDNGUCHFZGGSLM-JOCHJYFZSA-N 498.293 5.713 0 50 JKAA Cc1ccc([C@@H]2SC[C@H]3C(=O)N(c4c(C)nn(Cc5ccccc5Cl)c4C)C(=S)N23)cc1 20607416 MWSGZSRJPCNYBP-REWPJTCUSA-N 483.062 5.258 0 50 JKAA Cc1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2Br)cc1 22258423 GJEJTXLUTRGJJU-KGENOOAVSA-N 469.766 5.821 0 50 JKAA Cc1ccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1Cl 72140686 KKGLNDJIFDCMML-UHFFFAOYSA-N 461.957 5.937 0 50 JKAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc3ccccc3c1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 222192468 FIVDQFXNGPIFFY-FVEFGIFQSA-N 496.004 5.791 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(OC)ccc2OC)cc1 248186025 HQRZAYHIFPLNHY-DHLKQENFSA-N 450.922 5.608 0 50 JKAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3cc(C)ccc3C)CC2=O)cc1 334161558 CEMHGHVTMAXTQM-UPVQGACJSA-N 499.611 5.012 0 50 JKAA c1ccc(CN2CCC[C@H]2CNc2nc(-c3ccsc3)nc3scc(-c4ccccc4)c23)cc1 1875339552 OHIHUTXSXAQAMF-QHCPKHFHSA-N 482.678 7.163 0 50 JKAA Cc1nc(N2CCCCC2)sc1CN=c1[nH]c(C(F)F)nc2ccc(Br)cc12 1875343958 ZZBZUUVCYCBQNF-UHFFFAOYSA-N 468.371 5.119 0 50 JKAA C[C@H](SCc1ncc(-c2ccc(Cl)cc2)o1)c1nc(-c2cccc(N3CCNC3=O)c2)no1 1875350971 GXSXJNIRKDELMN-AWEZNQCLSA-N 481.965 5.569 0 50 JKAA C[S@@](=O)(=NC(=O)c1cc(OCC(F)(F)F)c2ccccc2n1)c1ccccc1Br 1875354943 UPWHYMBCGQZFBG-LJAQVGFWSA-N 487.297 5.236 0 50 JKAA COc1ccc(-c2nc(-c3ccccc3)c(NC(=O)c3cccc4ccccc34)s2)cc1OC 2050024989 MEYILKODBKPNNK-UHFFFAOYSA-N 466.562 6.900 0 50 JKAA CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2Cl)NC(=S)N1 1126637 FHXFYSCQTIMEHD-DEOSSOPVSA-N 478.017 5.028 0 50 JKAA Cc1c(Br)ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)c1C 1132365 VIKASFFRUACKDU-UHFFFAOYSA-N 495.830 5.158 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2cccnc2)cc1 1299382 UTCYTPIJZZUUQF-UHFFFAOYSA-N 499.518 5.478 0 50 JKAA C[C@@H]1CCc2c(sc3nc(SCc4ccc5c(c4)OCO5)n(-c4ccccc4)c(=O)c23)C1 1815314 CXEPPOIGXPSWEA-OAHLLOKOSA-N 462.596 5.593 0 50 JKAA CCCC(=O)N[C@H](Nc1scc(-c2ccccc2)c1C(=O)OCC)C(Cl)(Cl)Cl 2071625 LPQZHOQRGXEGFA-GOSISDBHSA-N 463.814 5.616 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cccc23)cc1 2079335 HIDVOQGDFRAOFW-GOSISDBHSA-N 488.381 6.709 0 50 JKAA Cc1c(NC(=S)NC(=O)c2cccc3ccccc23)cccc1-c1nc2cc(Cl)ccc2o1 2343394 UZPDZFQWTSENKT-UHFFFAOYSA-N 471.969 6.737 0 50 JKAA COc1ccc(-c2nnc(SCc3ccc(OC)c(Br)c3)n2-c2ccccc2)cc1 2862340 CDXZEGFKZGSKCL-UHFFFAOYSA-N 482.403 6.006 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1sccc1C)Nc1ccc(Br)cc1-2 2977450 QUMYKFNGEPMJOL-GOSISDBHSA-N 463.426 6.066 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2cc(Cl)cc(Cl)c2)cc1 2988402 NFSAVPLAQSILCJ-UHFFFAOYSA-N 489.490 5.145 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 2991376 SZGBFYAVYGPYQH-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA COc1ccc(Cl)cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)Nc1ccc(C)cc1 6798556 MRGWZECFAJFTRZ-QHCPKHFHSA-N 463.990 5.226 0 50 JKAA CC(C)CC[C@@]1(C2CCN(C(=O)c3ccc4ccccc4c3)CC2)NC(=O)N(Cc2ccccn2)C1=O 11790186 AWPFXJPOEJSCGO-PMERELPUSA-N 498.627 5.014 0 50 JKAA Cc1nc(C(=O)NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2C)cs1 11882054 OWCHRCMABUNTDW-UHFFFAOYSA-N 470.023 5.216 0 50 JKAA COc1ccc2cc([C@H](C)N3C(=O)CC[C@@H]3CCNCCOc3ccc(F)cc3)ccc2c1 12099523 OQJZEATXYIUCLL-YADARESESA-N 450.554 5.098 0 50 JKAA COc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)cc1 12219038 VFUBFMUHYRTQME-HSZRJFAPSA-N 464.635 5.210 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCCCc3ccccc3)cnc2n1CC(C)C 14534679 UICDPSMLPXRJCI-UHFFFAOYSA-N 485.588 5.171 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NC3C4CC5CC(C4)CC3C5)cnc2n1CCC(C)C 14535553 RIQAWDOTPBPZSO-UHFFFAOYSA-N 452.599 5.064 0 50 JKAA CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)C2CCC2)c2c(c1)nc(-c1ccncc1)n2C 14885248 DVWUOMRLAUUZGT-UHFFFAOYSA-N 467.573 5.036 0 50 JKAA CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc([C@H](C)CC)cc3)cc2Cl)CC1 16345657 XVDNHVSUOCHJRZ-LJQANCHMSA-N 472.029 5.320 0 50 JKAA CCCc1ccc(C(=O)N2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)cc1 18196196 AZZFERMLYUOWLB-UHFFFAOYSA-N 461.414 5.759 0 50 JKAA O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(Oc2ccccc2)cc1 43199998 AVSDLGNMCGTBHT-UHFFFAOYSA-N 461.561 7.225 0 50 JKAA Cc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)n1-c1ccccc1 253397704 UHOAXCPGXIYTQG-PCVCTDNJSA-N 499.596 5.677 0 50 JKAA CCCCCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Cl)cc2)c1 334156963 MVZYKNAAHCYZRF-UHFFFAOYSA-O 456.979 5.183 0 50 JKAA O=C(Nc1ccc(C(F)(F)CF)cc1)c1csc(N2CC[C@H](OCCCc3ccccc3)C2)n1 1875360541 DEZHGWDVOMOJKW-NRFANRHFSA-N 489.563 5.685 0 50 JKAA CCc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(C)cc4)N3C2=S)cc1 625289 BSYLQERMYMPDMV-AZGAKELHSA-N 451.595 5.687 0 50 JKAA O=C(c1ccccc1)N1CCN(c2ccc(NCc3ccc(Br)cc3)cc2)CC1 1110341 COSYLFKHJBFDQW-UHFFFAOYSA-N 450.380 5.024 0 50 JKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1Cc1ccc2c(c1)OCO2 1123240 VNZVZAQOYKFQIY-JOCHJYFZSA-N 463.848 5.060 0 50 JKAA C[C@]12C(=O)N(c3ccc(OC(=O)c4ccco4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1141690 AAVIYLKUOXSYBV-OJBAKGQISA-N 475.500 5.286 0 50 JKAA aggregator COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1ccc(F)cc1 1143843 KWRJONABKCFSJX-OYKKKHCWSA-N 477.513 5.333 0 50 JKAA Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)O[C@H](C)C(=O)c3ccccc3)c2c1 2079437 JPIYQSNKJNZAQK-QGZVFWFLSA-N 474.354 6.401 0 50 JKAA CC1(C)CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(OC(F)(F)F)cc2)S1 2192049 QTQWTXIHURBMMP-UHFFFAOYSA-N 478.323 6.812 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccccc1Br 2304050 BMVCNVMZYUKIDL-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA O=C(Nc1ccc(Br)cc1Cl)Nc1nn(Cc2c(F)cccc2Cl)cc1Cl 2852672 BIUDXMGMLNRDNZ-UHFFFAOYSA-N 492.563 6.437 0 50 JKAA CCCOc1ccc(C(=O)Nc2scc([C@@H]3COc4ccccc4O3)c2C(=O)OCC)cc1OC 2862272 IVQIORBIQHLXTA-QFIPXVFZSA-N 497.569 5.487 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1Br 2936394 RKHFBNYKNRYPTJ-UHFFFAOYSA-N 469.360 6.082 0 50 JKAA COc1cc(OC)c(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)cc1Cl 6395407 FLJSKGOUTYXHDF-UHFFFAOYSA-N 454.313 5.873 0 50 JKAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3nc(N4CCC(C)CC4)sc3c2)CC1 8610349 GNKXWBHJFBGKHL-UHFFFAOYSA-N 469.054 5.457 0 50 JKAA aggregator CCCC(=O)Nc1cccc(NC(=S)NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 8682780 OPUIDLMULIEXCA-LBPRGKRZSA-N 454.379 5.013 0 50 JKAA Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3C)n2)c1C 9968726 SHZKWMVOGPECCK-UHFFFAOYSA-N 472.661 5.233 0 50 JKAA Cc1c(C(=O)N2CCC[C@@H](C)C2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12078004 FYQHOOAPYGKBNX-GOSISDBHSA-N 464.635 5.032 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3cccnc3c2)CC1 12242788 DDQCYCNJLXNUSR-HHHXNRCGSA-N 487.644 6.031 0 50 JKAA O[C@@H](c1ccc2c(c1)CN(Cc1ccc(Oc3ncccn3)cc1)CCO2)c1c(F)cccc1Cl 12454597 ATLFTFWZLGFBSV-SANMLTNESA-N 491.950 5.538 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 12455103 GMJOJNVCUAEOCE-XMMPIXPASA-N 494.632 5.254 0 50 JKAA c1ccc(-c2cc(CNCc3cn(-c4ccccc4)nc3-c3ccc4c(c3)OCO4)no2)cc1 12710129 ZPJGEVASQOHOBP-UHFFFAOYSA-N 450.498 5.213 0 50 JKAA C[C@@H](CCN1CCC2(CC1)C[C@@H]2C(=O)NCC1(c2ccccc2)CCOCC1)c1ccccc1 14879334 WCAZGJFCYQJIGE-RPLLCQBOSA-N 460.662 5.147 0 50 JKAA CCOc1cc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)ccc1O 14882594 MGCDMBORCUQHPZ-XMMPIXPASA-N 478.658 5.448 0 50 JKAA O=C(Cc1ccc(Br)cc1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCCC2 18196205 BAMJWFFYZIXICE-UHFFFAOYSA-N 497.458 5.891 0 50 JKAA COc1ccc(OC)c(NC(=O)c2cc3cc(C4(O)CCN(Cc5ccc(C)o5)CC4)ccc3o2)c1 20271082 FZPBRGMRXCOHIZ-UHFFFAOYSA-N 490.556 5.087 0 50 JKAA COc1ccc(C(C)(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 40664622 OMPCVMLFFSQFIX-CONSDPRKSA-N 468.685 6.377 0 50 JKAA in-man O=C(Nc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1)c1ccccc1 195636957 CUFRPZPPZGDXSQ-UHFFFAOYSA-N 450.420 5.396 0 50 JKAA COc1ccc(OC)c2c1[C@H]1C(=C(C)C)[C@H]2[C@@]2(Cl)[C@@]1(Cl)C(Cl)=C(Cl)S2(=O)=O 216450441 KLPCBTCFKCSHRO-KNCCTNLNSA-N 470.201 5.222 0 50 JKAA Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](c3ccccc3Cl)N(c3ccccc3)O[C@H]2C1=O 229996363 CRYCDDDPTISSKT-BHDDXSALSA-N 453.325 5.353 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c(C)c1 245312809 XIPBWSMXBRJSGS-DNVJHFABSA-N 467.352 5.661 0 50 JKAA CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C 253532695 YFNPVWRSYRXVRN-HVZCNXNWSA-N 485.709 5.303 0 50 JKAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C)c(C)c3)CC2=O)cc1 334162984 SYOHCRKJHFHQEX-VWNXMTODSA-N 499.611 5.012 0 50 JKAA CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 1848443730 VGALEQRDKRZJFD-ZWRQEERISA-N 476.742 5.712 0 50 JKAA C[C@H](c1ccccc1)[C@H](NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(N)=O 2325877259 NILQLQWAFGTGSN-QRQCRPRQSA-N 456.373 5.053 0 50 JKAA CCOc1cccc(-c2cc(C(=O)Nc3sc(C(C)C)cc3C(N)=O)c3ccccc3n2)c1 647931 FISTXBSSUAAKQV-UHFFFAOYSA-N 459.571 5.837 0 50 JKAA Cc1ccccc1OCC(=O)Nc1cccc2c(NC(=O)COc3ccccc3C)cccc12 671234 KWXYXQBQJHXZPB-UHFFFAOYSA-N 454.526 5.492 0 50 JKAA CCOc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 982798 LYJOMOAZDCIZGO-UHFFFAOYSA-N 486.593 5.733 0 50 JKAA COc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1 1186272 PJTJMXGNPDEYKT-UHFFFAOYSA-N 453.292 5.283 0 50 JKAA O=C1CCCc2oc3c(Br)cc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3c21 1211145 RLZYLQBSMPKGDN-UHFFFAOYSA-N 489.174 5.822 0 50 JKAA O=C(c1ccccc1)c1ccc(NC(=O)c2ccccc2F)c(NC(=O)c2ccccc2F)c1 2811967 QCUAEJZCRQKDJM-UHFFFAOYSA-N 456.448 5.700 0 50 JKAA CCc1ccccc1NC(=O)CSc1nnc(CCc2ccccc2)n1-c1ccc(C)c(C)c1 2842749 ORBOMWATNATGDH-UHFFFAOYSA-N 470.642 5.963 0 50 JKAA Oc1ccc(Br)cc1-c1nc(-c2cccc(Cl)c2Cl)c(-c2ccccc2)[nH]1 2898867 ARVKLYYUEQOBFE-UHFFFAOYSA-N 460.158 7.186 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 11870444 AGSXBOMIGAALDE-WUZNFDRSSA-N 458.627 5.383 0 50 JKAA CC[C@H](C)N1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4ccc5ncccc5c4)cc3c2)CC1 12151860 MDLDXJZTORIBKB-FQEVSTJZSA-N 471.601 5.335 0 50 JKAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1cnc2ccccc2c1 12243152 YVRCYYQRLVLDGK-UHFFFAOYSA-N 482.609 5.268 0 50 JKAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@H](c4nc(C)ncc4-c4ccc(F)cc4)C3)cc2)n1 12509994 VIGILCUOIXIRRB-VWLOTQADSA-N 483.591 5.473 0 50 JKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 15835871 AZRMLVHSHWPNDF-NTUHNPAUSA-N 480.395 5.608 0 50 JKAA Clc1ccc2c(c1)[C@@H](N1CCOCC1)/C(=C/COc1ccc3ccccc3c1Br)O2 16677404 SXNXVAMGGXTULY-SKYXIMHFSA-N 486.793 5.984 0 50 JKAA O=C(Oc1ccc(-c2cccc(-c3ccc(OC(=O)c4ccco4)cc3)n2)cc1)c1ccco1 22205256 GQXILGOQNNPQLM-UHFFFAOYSA-N 451.434 6.040 0 50 JKAA Cc1cc(C)c2oc(-c3cc(NC(=O)c4cccc(OCc5ccccc5)c4)ccc3O)nc2c1 22216124 IHAWLQWJPLWOAV-UHFFFAOYSA-N 464.521 6.649 0 50 JKAA CC[C@H](Sc1nnc(NC(=O)c2ccccc2Cl)s1)C(=O)Nc1ccc(C(C)=O)cc1 32669162 DMOHAALTEIHMLD-KRWDZBQOSA-N 474.995 5.156 0 50 JKAA CC(C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@]45CCC[C@H]4[C@@]2(CC[C@H]2[C@]4(C)C(=O)O[C@]2(C)CC[C@H]4O)[C@H]1N5C3 252498429 RBVPIMQHYHLJGS-LTMLHEQESA-N 469.710 5.565 0 50 JKAA biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@]23C)[C@@]2(C)CC[C@H](C(C)=O)C[C@H]12 257347224 ALCYIRMOMQRMQP-QTJRPKPMSA-N 486.781 8.245 0 50 JKAA CC(C)[C@@]12CO[C@]3(O1)[C@@H](O)[C@@]1(C)[C@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@]56C[C@]46CC[C@@]1(C)[C@H]3[C@@H](C)C2 257347746 SUGCQRXFUUJLDY-FZKOWSTKSA-N 472.710 5.545 0 50 JKAA Cc1cc(=O)c(C(=O)N2C[C@H]3CC[C@H]2C3)c2n1-c1ccccc1S[C@H](c1ccc(F)cc1F)C2 257372226 DLCIYOWQLFOSRB-YLNNLZOCSA-N 478.564 5.438 0 50 JKAA CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CN6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 1848443801 RRKWIQVQKFFJJW-JWGSTSCYSA-N 469.710 6.248 0 50 JKAA O=C(OCc1nnc(-c2ccccc2Br)o1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1c1ccccc1 1875338685 HPROWOQLISUSLB-AFMUBRCDSA-N 451.320 5.148 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=O)N[C@@](C)(Cc4ccc(F)cc4)C(=O)O)c(F)c3)nc2c1 1875344099 DNIOVTULSOFNBN-VWLOTQADSA-N 465.456 5.289 0 50 JKAA COCC[C@@H](C)c1nc(-c2cccc(OCc3ccccc3)n2)nn1-c1ccc(F)cc1OC 1875348464 RVKGCCBJUMWFQI-GOSISDBHSA-N 462.525 5.196 0 50 JKAA FC(F)Oc1ccc(-n2nc(-c3nccs3)nc2CCCc2ccc3c(c2)OCCCO3)cc1 1875348754 BKPPCSXEDJJKMT-UHFFFAOYSA-N 484.528 5.329 0 50 JKAA C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 1875391265 MMZQKSDWKJJLEW-HUUCEWRRSA-N 464.513 5.344 0 50 JKAA COC[C@H](C)Oc1ccc(Cl)cc1NC(=O)N[C@@H](C(=O)OC(C)(C)C)c1cccc(C)c1 2325824422 AMKOOHMIIQWKKY-HRAATJIYSA-N 462.974 5.267 0 50 JKAA CCOc1ccccc1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccc(Cl)cc1 633468 BPWDIUDROBFGQJ-UHFFFAOYSA-N 495.004 5.726 0 50 JKAA CCc1ccc(Oc2coc3cc(OC(=O)CCCN4C(=O)c5ccccc5C4=O)ccc3c2=O)cc1 941399 LIEUJRAFVFVFMH-UHFFFAOYSA-N 497.503 5.130 0 50 JKAA CCOc1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1 954948 AYCMIABNEROUAW-UHFFFAOYSA-N 454.910 5.017 0 50 JKAA COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1Br 1065667 JDDFOBZZONAUPD-UHFFFAOYSA-N 469.360 5.995 0 50 JKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1Cl 1066872 ZBSABZQVUIWLMI-QHCPKHFHSA-N 470.750 5.110 0 50 JKAA Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2ccccc2F)cc1 1066936 PFYKRZHNFXVEJO-UHFFFAOYSA-N 476.577 5.641 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 1113993 XUCGHFAHBMYBLA-UHFFFAOYSA-N 468.594 5.089 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1ccc(OCc3ccccc3)cc1)N(C(C)=O)c1ccccc1-2 1184906 DMIXIFPJKZDQLX-RUZDIDTESA-N 470.554 5.284 0 50 JKAA O=C(Sc1ccc(Sc2ccc(SC(=O)c3ccccc3)cc2)cc1)c1ccccc1 1864893 SYRWONBRNGOILU-UHFFFAOYSA-N 458.629 7.703 0 50 JKAA CC[C@H](C)c1ccc([C@@H](C)NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 2108741 GPJZDTRFQPVSKD-DLBZAZTESA-N 478.543 6.347 0 50 JKAA Cc1ccc(-n2c(COc3ccc(C(C)(C)C)cc3)nnc2SCC(=O)Nc2ccccc2)cc1 2507654 JPRHFKGOZGDTTH-UHFFFAOYSA-N 486.641 6.183 0 50 JKAA Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c(C)cc1I 2850761 XZEIGNDIBCFSJL-NSHDSACASA-N 464.130 5.621 0 50 JKAA CCOc1cc(C(=O)Nc2nc(-c3cccc(Br)c3)cs2)cc(OCC)c1OCC 2885357 HXHBNKBIOIBOFW-UHFFFAOYSA-N 491.407 6.021 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1C 2982647 DDEILBBRPKGXOT-UHFFFAOYSA-N 472.397 5.989 0 50 JKAA O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2 3645386 LFOXZFPRKCBMKE-UHFFFAOYSA-N 489.399 5.744 0 50 JKAA aggregator COc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)c1 3666996 AZDKUHAAECTROJ-UHFFFAOYSA-N 478.595 8.753 0 50 JKAA biogenic COCCNC(=O)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2 8595357 ZPUBLXGCSWXWQK-UHFFFAOYSA-N 486.515 5.393 0 50 JKAA O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2 12158740 JLWMLJKHAIDANO-AREMUKBSSA-N 494.570 5.559 0 50 JKAA COCCCN(Cc1cc2ccc(C)cc2nc1-c1cccc(Cl)c1)C(=O)c1csc(C)n1 12248012 NESVHCDEBFPPER-UHFFFAOYSA-N 480.033 6.307 0 50 JKAA O=C(CCOc1ccccc1)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 12279694 ORDIFLPIKHQUGJ-DEOSSOPVSA-N 464.569 5.381 0 50 JKAA CC(=O)Oc1cc2c(cc1Cl)[C@]1(C[C@@H](c3ccccc3Cl)O2)CC(C)(C)NC(=S)N1 13468716 HSOCGWRKFWFHGR-UGKGYDQZSA-N 465.402 5.284 0 50 JKAA aggregator Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)C[C@H]2C)c1 13812776 LNIBIXISPIIHMY-HSZRJFAPSA-N 459.597 6.111 0 50 JKAA Cc1cc(C(=O)N2CCOc3c(cc(-c4cccc(Cl)c4)cc3OCc3ccco3)C2)n(C)n1 14994851 OAMVEUAHSZTGFW-UHFFFAOYSA-N 477.948 5.256 0 50 JKAA Cc1cc(C)n(-c2ccc(F)cc2CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)n1 15067305 UKYQMOLBGZEADQ-UHFFFAOYSA-N 475.530 5.464 0 50 JKAA CCN(CC)[C@H]1CCN(C(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@H](c2ccsc2)C3)C1 15071607 NIHSEULIUQLAAT-CPJSRVTESA-N 493.698 5.153 0 50 JKAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 16392210 VTLQOBKDQCWRSZ-UHFFFAOYSA-N 477.904 5.006 0 50 JKAA O=C(NCc1nnc(SCCOc2ccccc2)n1-c1ccccc1)c1ccc(Cl)cc1 16448651 SNAFPZZIRUPXBE-UHFFFAOYSA-N 464.978 5.022 0 50 JKAA CN(C)C(=O)c1ccc(-c2nnc(Nc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc23)cc1 17122520 ORETVFGPFORJFW-UHFFFAOYSA-N 487.563 5.995 0 50 JKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Oc2ccc3ccccc3c2)cc1 18159062 CCXOOWAPUQRHCZ-LNZWSYKSSA-N 493.562 7.029 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccccc1F 238850468 BTMZUQIPLOYBMO-OIUWENROSA-N 482.617 7.965 0 50 JKAA COC(=O)[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)c1cc(=O)oc2cc(OC)c(Cl)cc12 1775970871 FVXKYDOTQSLECI-ZDUSSCGKSA-N 469.704 5.291 0 50 JKAA CSc1nc(Cl)cc(N2CC[C@]3(CCCN(C(=O)C[C@@H]4CC[C@@H](C)[C@@H](C)C4)C3)C2)n1 1875337964 KRNAGRFVMABGEH-OIMFZILRSA-N 451.080 5.133 0 50 JKAA COc1ccc(COC2CCN(c3cc(C(=O)N[C@H](C)C(C)(C)F)c4ccccc4n3)CC2)cc1F 1875361256 VNRFQLZPUXYCRK-GOSISDBHSA-N 497.586 5.435 0 50 JKAA CC[C@H](NC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)c1ncc(-c2ccccc2)[nH]1 2325850141 NGASBDCCDAFVCD-FQEVSTJZSA-N 474.952 5.650 0 50 JKAA C[C@H](NC(=O)c1cc(Cc2ccccc2)ccc1O)c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1 2325852351 ARNAIQLRJAIPFR-IBGZPJMESA-N 475.552 5.321 0 50 JKAA O=C(O[C@H]1CCCc2nc(-c3ccccc3)sc21)c1cnc2ccc(Br)cn12 2325862021 GMKUZYSELFUXBA-KRWDZBQOSA-N 454.349 5.455 0 50 JKAA CCc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 659135 JSSWLSSGJNXFLM-UZLBHIALSA-N 458.440 5.087 0 50 JKAA Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccc(NC(=O)c2cccc3ccccc23)c1 694038 WRFFFNYAZUGQGG-UHFFFAOYSA-N 493.592 5.618 0 50 JKAA Cc1ccc(N2C(=O)c3ccccc3N[C@]23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1 720267 UKWYBAWNVISRHK-LJAQVGFWSA-N 463.512 5.606 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC(Cc5ccccc5)CC4)c3n2)cc1 1003092 ZBIKBMLSWUROEF-UHFFFAOYSA-N 460.528 5.737 0 50 JKAA CC(C)CN1C(=O)N(c2cccc(Cl)c2)[C@@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C 1030551 CHXMUGWFJLEVNU-IBGZPJMESA-N 465.381 5.919 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 1182531 CFPUMIRYGFKAPO-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2C)cc1 1198337 WNQNYJHCXZFNDO-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA CCCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 1770223 YEUSEYKVTCLJLX-QGZVFWFLSA-N 494.462 5.607 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)Oc4ccc5c(C)cc(=O)oc5c4)cc3)sc2c1 1787315 NNGLTGOLTBARSI-KRWDZBQOSA-N 470.550 6.093 0 50 JKAA COCCOC(=O)c1c(C)oc2ccc(OCc3ccc(-c4cnc(-c5ccccc5)o4)cc3)cc12 2269517 BYWSDTMRHHXBLE-UHFFFAOYSA-N 483.520 6.445 0 50 JKAA CCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccc(C)cc3)ncn2c1C(=O)c1ccc(Cl)cc1 2519869 FKPQTXPBVXICDJ-UHFFFAOYSA-N 490.943 5.548 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1cc(Cl)ccc1OCc1ccccc1)Nc1ccccc1-2 2823585 XKYVWVLOUCAHMO-JOCHJYFZSA-N 462.962 5.996 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1I 2842285 GIRCJOKDDGOPRO-UHFFFAOYSA-N 465.143 5.033 0 50 JKAA Cc1ccc(-n2c(-c3ccc(Br)cc3)nc(-c3ccccc3)c2-c2ccccc2)cc1 4541714 YUFGWFKZUVKSEG-UHFFFAOYSA-N 465.394 7.944 0 50 JKAA Cc1ccc(C(=O)Nc2c(C(=O)NCc3ccc(Cl)cc3)sc3nc(C)cc(C)c23)cc1 8590727 AHCIRVLJXHDOOB-UHFFFAOYSA-N 463.990 6.057 0 50 JKAA O=C1N/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1Cc1ccccc1F 9262786 ZGXVNIJQSZLTFW-LPYMAVHISA-N 481.321 5.260 0 50 JKAA COc1ccc(OC)c(-c2nc3cc4c(cc3cc2CN(C(=O)CC2CCCC2)C2CC2)OCO4)c1 12152488 LSUAFABSUUJFJB-UHFFFAOYSA-N 488.584 5.719 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NC/C=C/C(C)C)cnc2n1CCc1c[nH]c2ccccc12 14540663 HXCWDFKLDMYETK-BQYQJAHWSA-N 473.577 5.129 0 50 JKAA CCC[C@@]1(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O 14882689 VGDYGGKQLABLLI-NDEPHWFRSA-N 495.689 5.231 0 50 JKAA COc1cc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)cc(OC)c1OC 14981267 JRURRCMSBYWQBE-UHFFFAOYSA-N 456.593 5.063 0 50 JKAA CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1 15721704 GFULWLRDJMLHCD-DEOSSOPVSA-N 491.653 6.468 0 50 JKAA in-vitro CCN(CC)CCCN(CC(=O)NC(c1ccccc1)c1ccccc1)C(=O)c1ccc(Cl)cc1 16671969 PXALGFVZITXPQS-UHFFFAOYSA-N 492.063 5.420 0 50 JKAA O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19832002 KWUJGFLBRYZFNO-DTQAZKPQSA-N 461.403 5.396 0 50 JKAA COc1ccccc1CC(=O)N1CC[C@H]2[C@@H](CCCN2C(=O)[C@H](c2ccccc2)C2CCCC2)C1 43641769 UBVQXLWIGWZQAM-QXTIUPHPSA-N 474.645 5.051 0 50 JKAA O[C@@H](CN1CCN(C2c3ccccc3-c3ccccc32)CC1)Cn1c2ccccc2c2ccccc21 95398219 QSOCLADLLOBEPI-QHCPKHFHSA-N 473.620 5.543 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 136646458 KLURAKFRZWRWTE-RAUXBKROSA-N 455.576 5.202 0 50 JKAA Cc1[nH]c2ccccc2c1[C@@H]1[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2ON1c1ccccc1 137978664 XIHVMRAZUQUDDW-UBFVSLLYSA-N 471.944 5.489 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3Cl)C2)c1 170615723 YSURYNJFQGDHBZ-LJQANCHMSA-N 489.753 5.704 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 226838007 JGBAEQZSGKAWOY-FQJHJXCSSA-N 486.930 5.041 0 50 JKAA COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)N3CCCC[C@H]3c3cccnc3)c2N1 244659462 HDENPXMMFKPITC-JAXLGGSGSA-N 485.510 5.314 0 50 JKAA CC(=O)[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)CC12OCCO2 253609164 CSGPPACKYFYUOT-YBYSIDBTSA-N 472.754 7.666 0 50 JKAA CC(C)CCn1c(=O)c(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)c(O)c2ccccc21 299738246 MMUYHKFEJKZRIJ-UHFFFAOYSA-N 476.385 5.922 0 50 JKAA CCCCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2cc(Cl)ccc2Cl)c1 334157387 FYRSJILFRBHANS-UHFFFAOYSA-O 477.397 5.447 0 50 JKAA COC(=O)[C@H](CC(=O)c1ccc(Cl)c(Cl)c1)c1cc(=O)oc2cc(OC)c(Cl)cc12 1775970866 FVXKYDOTQSLECI-CYBMUJFWSA-N 469.704 5.291 0 50 JKAA CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1 1848443711 RQBNSDSKUAGBOI-HMNNMNEQSA-N 460.743 6.741 0 50 JKAA CCOC(=O)c1c(C(=O)OCC)c2cc(-c3cccs3)ncn2c1C(=O)c1ccc(Cl)cc1 633123 YPFIBCRAGOEDOJ-UHFFFAOYSA-N 482.945 5.301 0 50 JKAA Cc1c(Nc2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C 911098 NUGHPHXGABMVGX-UHFFFAOYSA-N 481.581 5.604 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc(C)c(Br)c3)cc2)cc1C 990958 ZQSVMLGILWBRDW-UHFFFAOYSA-N 480.358 5.666 0 50 JKAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(OCc4ccccc4)cc3)cc2)cc1 1131645 HMFIHYGISBTIPW-UHFFFAOYSA-N 486.593 5.651 0 50 JKAA Cc1c(NC(=S)NC(=O)COc2ccccc2)cccc1-c1nc2cc(Cl)ccc2o1 1180807 SGAUSSSLHDUUQB-UHFFFAOYSA-N 451.935 5.349 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3cccc(Br)c3)c3ccccc3n2)c(OC)c1 1217220 KZQCMDACEKZQIC-UHFFFAOYSA-N 463.331 5.934 0 50 JKAA COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)C(c2ccccc2)c2ccccc2)cc1 1789895 KLVDHNAZQQVCIT-UHFFFAOYSA-N 462.501 6.206 0 50 JKAA CC(C)(C)c1cc(Br)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(Br)c1O2 2504718 OJJSJAIHWCFVBK-UHFFFAOYSA-N 480.284 8.238 0 50 JKAA O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)c1ccc2c(c1)OCCO2 2679294 CQRJRYRRQJBCNW-UHFFFAOYSA-N 454.960 5.758 0 50 JKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 2862118 CTNLHLXBGWBIRU-UHFFFAOYSA-N 472.504 5.755 0 50 JKAA CCc1ccc2oc(-c3ccc(NC(=O)c4cc(Br)ccc4OC)cc3)nc2c1 2971462 PGLYZSHSBQUSNP-UHFFFAOYSA-N 451.320 6.081 0 50 JKAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3118631 XKKQNBSDKFGYOR-ZDUSSCGKSA-N 465.661 5.673 0 50 JKAA Cc1cc(OCc2cnn(-c3ccccc3)c2)cc(O)c1-c1n[nH]c(C)c1Oc1ccccc1 6016911 LSNFRXWLJDOVOJ-UHFFFAOYSA-N 452.514 5.956 0 50 JKAA O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 6974322 DIQRTQNXRTYIFR-UHFFFAOYSA-N 481.714 6.182 0 50 JKAA COc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1F 8604812 SECUJDVRDKDFMC-UHFFFAOYSA-N 475.501 5.010 0 50 JKAA Cn1c(=O)c(C2=NN(C(=O)c3ccco3)[C@@H](c3ccco3)C2)c(-c2ccccc2)c2cc(Cl)ccc21 9971638 FTPMYVVAUKIMHS-JOCHJYFZSA-N 497.938 6.036 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)/C=C/c2ccccc2Cl)C1 11882503 RMLCSZFCSYLKKP-SGWGQVFISA-N 465.022 5.545 0 50 JKAA COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)[C@H](C)Oc1ccccc1 12380758 GUFZEEGOHZCGLZ-AWEZNQCLSA-N 459.329 5.660 0 50 JKAA COc1ccc(CSc2nnc([C@H](Cc3ccccc3)NC(=O)c3sccc3C)n2C)cc1 14961035 HPYXKTMDNCXMSF-NRFANRHFSA-N 478.643 5.200 0 50 JKAA COc1ccccc1CN1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccoc2C)CC1 15007204 BJDBAPOORBDEBQ-SANMLTNESA-N 464.581 5.331 0 50 JKAA O=C(CCc1ccccc1)Nc1nnc(SCC(=O)n2c3c(c4ccccc42)CCCC3)s1 16976590 VZNZDRFINMETBO-UHFFFAOYSA-N 476.627 5.375 0 50 JKAA Cc1sc(NC(=O)CSc2ccccc2)c(C(=O)OC(C)C)c1-c1ccc(C(C)(C)C)cc1 20294001 ANKXTSRFQLDOGC-UHFFFAOYSA-N 481.683 7.317 0 50 JKAA CC(C)=CCC/C(C)=C/Cc1c(O)ccc(-c2oc3cc(O)cc(O)c3c(=O)c2CC=C(C)C)c1O 70454679 GLWAWFMOTOFEGT-VXLYETTFSA-N 490.596 7.026 0 50 JKAA biogenic,in-vitro COc1cccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccccc3)c(Cl)nc12 170612425 VYQWNNFASJJFRJ-HSZRJFAPSA-N 455.945 6.197 0 50 JKAA Brc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccccc3)ccc1-2 202299780 OEOURNPHMAJKOF-UHFFFAOYSA-N 471.397 8.460 0 50 JKAA C[C@@H]1[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)[C@]1(O)Cc1ccccc1Cl 245309643 DOEPBBBBSKBRKS-GXWAJFKWSA-N 474.859 7.278 0 50 JKAA CC(=O)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3CC[C@@H]2C1 253609351 OUVBVUVUDJWLQL-XEXYJSEOSA-N 472.754 7.999 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C 1772491607 MQMIKMFVYXKKQY-XPRXQTQRSA-N 456.667 6.285 0 50 JKAA CCOCCn1nc(-c2ccc(-c3ccccc3)cc2)nc1CCc1c(C)nc(SC)nc1C 1875388105 MZSDNFMPXZAUDR-UHFFFAOYSA-N 473.646 5.563 0 50 JKAA COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(C)c(OC)c3C)CCC(=O)N2c2ccc(C)cc2)cc1 2325873295 CBRKPWYEXXIPAB-RPLLCQBOSA-N 472.585 5.752 0 50 JKAA COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nn2C)cc1Br 2332239440 VUINKAPGQFOKKA-UHFFFAOYSA-N 497.220 5.480 0 50 JKAA O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 1072832 SENJFDHSYTUVHS-UHFFFAOYSA-N 472.975 5.095 0 50 JKAA O=C(CCc1ccccc1)Nc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 1140164 GWGXAOHOIBYVHJ-NPYONTDKSA-N 498.582 5.655 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2cccc(C(F)(F)F)c2)cc1 1173371 OHSPIFUCGHQFKK-UHFFFAOYSA-N 496.938 5.810 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(Cl)ccc2Cl)cc1OC 1176518 LGENXOLSBDNXHT-UHFFFAOYSA-N 468.340 6.116 0 50 JKAA CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)C1=O 1180649 BGAGPOMRQKIDFH-YVLHZVERSA-N 482.783 5.746 0 50 JKAA CCOC(=O)c1sc2c(c1NC(=O)CSc1ncnc3sc(C)c(C)c13)CC[C@@H](C)C2 1778601 JDFBTAWXHGYXIY-LLVKDONJSA-N 475.661 5.402 0 50 JKAA COc1cc(-c2nc(-c3ccc(C(=O)c4ccc(F)cc4)cc3)c(-c3ccccc3)[nH]2)cc(OC)c1O 2813600 GIFLSZDIRDNRKN-UHFFFAOYSA-N 494.522 6.504 0 50 JKAA O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cc(I)ccc1Cl 2844053 PJVVBXRUISHXLI-UHFFFAOYSA-N 499.786 5.195 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1 2849132 KNOGPXBERCAUCY-UHFFFAOYSA-N 498.029 6.250 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C 2936503 QZKCFBLXTIISCA-UHFFFAOYSA-N 465.347 6.443 0 50 JKAA COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1OCc1ccc(Cl)cc1 2982326 XPLGGEGHZRLHAP-UHFFFAOYSA-N 484.939 6.988 0 50 JKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1ccccc1Cl 2991327 HPOXZPGLLNWTKO-UHFFFAOYSA-N 452.963 5.771 0 50 JKAA O=C(NCc1ccco1)/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1 8441260 WHICQWZVLGPJJD-HMAPJEAMSA-N 481.335 5.934 0 50 JKAA Cc1ccc(C)c([C@H]2C[C@H](c3cccc(Cl)c3)Nc3c(C(=O)O)cc(Br)cc32)c1 12447157 XMXROKNHORCLNN-DENIHFKCSA-N 470.794 7.106 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(N3CCC(NCc4ccc(C)c(F)c4)CC3)cc2)cc1 14981455 WEBMAOWYLHYVSI-UHFFFAOYSA-N 461.581 5.083 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)n2C)cc1 15799048 FLRMXZKQCAFCNK-LICLKQGHSA-N 483.597 5.173 0 50 JKAA C[C@H]1CN(C(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@H](C(C)(C)C)C3)C[C@@H](C)O1 15822607 PZUWGYBAVJYEQB-XHSDSOJGSA-N 460.665 5.462 0 50 JKAA COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1cc(C)ccc1C 16394001 HXCIJYQZXWRLRF-UHFFFAOYSA-N 482.580 6.734 0 50 JKAA CCc1nnc(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1C(C)C 20213765 GXYUFRBNCOVOCS-UHFFFAOYSA-N 451.621 5.737 0 50 JKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C(C)C)cc3)nc21 20603737 RPKLPWPUMQMJNK-UHFFFAOYSA-N 471.504 6.261 0 50 JKAA C[C@H](Sc1nnc(-c2cccs2)n1[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCCc2ccccc21 239296967 DNNJGZKRIPDGLU-YOWRRBNZSA-N 492.714 6.464 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@@]34C=C[C@]13c1c(ccc3ccccc13)CC4)C2 248327616 AMTKVMCNGZUYCT-YFPPJRFSSA-N 491.635 5.458 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 257349418 OASNGRIZNZQEAH-KRMBXRBRSA-N 490.772 9.253 0 50 JKAA CCOC(=O)O[C@@H]1C=C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257350605 YSDCEXZYULIZJJ-FPUDWYNISA-N 458.727 8.425 0 50 JKAA Cc1ccsc1CCCC(=O)N1CC(C)(C)CC[C@@H]1CNC(=O)c1c(Cl)ccc(F)c1C 1875333058 YEPWSAWBSHQLPE-GOSISDBHSA-N 479.061 5.927 0 50 JKAA CCc1cc(C(=O)N[C@@H](Cn2cnc3ccccc32)c2ccc(F)cc2)c2c(CC(C)(C)C)noc2n1 1875347475 VMXKNOJSDYAYGU-DEOSSOPVSA-N 499.590 6.034 0 50 JKAA C[C@H](NC(=O)c1cc2c(Br)ccc(Cl)c2[nH]1)[C@@H](O)c1ccc(Br)cc1 2325851230 SQHROMKATQJIKE-HUTHGQBESA-N 486.591 5.198 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3cc(C)ccc3n2)cc1 654313 ZWHPYYSOTFPUAF-DEOSSOPVSA-N 475.442 5.030 0 50 JKAA CCc1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c(Br)c1 676544 XTTCQRBQKIHSEX-UHFFFAOYSA-N 453.336 5.281 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c2ccccc2)cc1 1165262 UVQNHVOSWIYPKZ-HHHXNRCGSA-N 475.500 5.577 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C)c(Cl)c2)cc1 1171507 RWHVJGSRKYNZFY-UHFFFAOYSA-N 477.413 5.122 0 50 JKAA CC(C)c1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 1194035 JUOFYCWZTDDDGW-UHFFFAOYSA-N 477.413 5.951 0 50 JKAA CCn1ncc(-c2cc(C(F)(F)F)n(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)n2)c1C 2803280 JNDAUYCWNWXNOC-UHFFFAOYSA-N 472.418 5.620 0 50 JKAA COc1ccc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)cc1COc1cccc(Cl)c1Cl 8455630 FUGQEFUOFJYFJH-FQEVSTJZSA-N 495.256 5.002 0 50 JKAA CCOC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(CC)cc1)C(=O)c1ccccc1S2 8609433 ACNDQJAKTQWWKN-UHFFFAOYSA-N 460.555 5.176 0 50 JKAA COc1ccc(-c2nc3cc(SC)ccc3cc2CNCc2cc(OC)cc(OC)c2)cc1 11910553 NTTLKLDQSLJTSA-UHFFFAOYSA-N 460.599 5.939 0 50 JKAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cc6ccccc6[nH]5)CC4)ccc3o2)cc1 12278690 KFKNPXOZSMLDPB-UHFFFAOYSA-N 495.579 5.659 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 12360214 DCVULZHVFIIZDR-UHFFFAOYSA-N 491.296 6.837 0 50 JKAA COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@]23C)cc1 12462298 WMDGHRGBINJDMS-FXSPECFOSA-N 462.933 5.098 0 50 JKAA O=C(Cc1ccc2c(c1)OCO2)N(Cc1cccc(OC2Cc3ccccc3C2)c1)C1CCCC1 14981544 BZQAVVABMHBYBJ-UHFFFAOYSA-N 469.581 5.475 0 50 JKAA COc1cc(CN(C(=O)c2ccc(C)s2)C2CCCC2)cc(OC)c1OC[C@H]1CCCO1 14999845 FLMBJSQCUKVUDP-HXUWFJFHSA-N 459.608 5.217 0 50 JKAA CCn1cc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(C(=O)NC2CCCC2)n1 20215236 AWKFKLSAKLVYKM-UHFFFAOYSA-N 467.573 5.351 0 50 JKAA Cc1ccc(C)c(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)c3cc(C)ccc3n2)c1 20407630 JMZZQZDRESLRDF-UHFFFAOYSA-N 453.561 5.929 0 50 JKAA C[C@@H]1CCc2c(-c3nnc(SCc4csc(-c5ccccc5Cl)n4)n3C)csc2C1 20568886 OBXDNPSMUFZFIL-CYBMUJFWSA-N 473.092 6.738 0 50 JKAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccc(C(F)(F)F)cc1F)C3 20920566 WAEJKSWQKMLHFI-OAHLLOKOSA-N 453.505 5.063 0 50 JKAA CCOC(=O)CCC1=N/C(=C2\C=C(c3[nH]c(CCC(=O)OCC)c(C)c3C)CCC2)C(C)=C1C 25758885 SVLIVIGJSWOKMI-SLMZUGIISA-N 466.622 6.083 0 50 JKAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(Cl)c2)C1=O 137795893 DARZNMVGTHKPQI-FDFHNCONSA-N 453.325 5.353 0 50 JKAA CCOc1cc(-c2nc([C@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)no2)cc(OCC)c1OCC 169755237 RTXPHSFYKDGDJH-HNNXBMFYSA-N 489.931 5.246 0 50 JKAA COc1cc(OC)c(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)c(OC)c1 220952201 RWFLQEZBGQUBFF-GIJQJNRQSA-N 454.331 5.256 0 50 JKAA COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 226075075 XZFCCYUBVDNNQY-SFHVURJKSA-N 475.555 5.155 0 50 JKAA CC(=O)Nc1cccc(OCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)c1 229518694 HROWYBXYZAFKRX-UCNGGQBMSA-N 491.638 5.970 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccccc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1OC 245228919 JBSULFQDFNWGEG-YKSBVNFPSA-N 455.341 6.253 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4cc(OC)c(OC)c(OC)c4)Oc4ccccc4[C@H]3C2)cc1 248378197 IVAVEEJWAYWDBL-AMGIVPHBSA-N 460.530 5.353 0 50 JKAA C[C@H](CCC(=O)NCCC1=CCCCC1)[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 334161986 LJUXDQVJXWJXEQ-RFQOLMDUSA-N 499.780 6.400 0 50 JKAA CCOc1ccc([C@H]2CN(C(C)=O)[C@@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c32)cc1OC 1775965218 XUWJBHVGYAVSDX-DFHRPNOPSA-N 474.988 6.312 0 50 JKAA O=C(N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1)c1ccc2[nH]c3c(c2c1)CCCCC3 1775971693 KYBJYNLRRRGQHQ-XYWHTSSQSA-N 455.602 5.381 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)Nc2nnc(C)s2)cc1C 1857798603 QNSKXFOMTAFUTR-LEWJYISDSA-N 473.602 5.539 0 50 JKAA C[C@H](c1cc(Cl)ccc1Cl)n1cc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CC3)nn1 1875337025 PFYLAUVMJZQEHD-CQSZACIVSA-N 459.377 6.159 0 50 JKAA C[C@H](Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCc1cc(O)ccc1C(F)(F)F 1875343512 LRLFXEOJWCQKOZ-BTVKBFDZSA-N 473.535 5.963 0 50 JKAA C[C@@H]1CCC[C@H]1CC(=O)NC[C@H]1CN(C(=O)c2ccsc2C(F)(F)F)Cc2ccccc21 1875346749 MVIFSUBJGHZFGM-RYRKJORJSA-N 464.553 5.449 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1N[C@H](NC(=O)c1ccco1)C(Cl)(Cl)Cl 1050887 KHLMRPSNOACZTQ-IBGZPJMESA-N 487.792 5.723 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 1059416 HGYQHTBNWIHDDU-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(-c2ccc(Br)cc2)o1 1065342 MXGKGKGAEVNIBE-UHFFFAOYSA-N 461.743 5.451 0 50 JKAA Cc1onc(-c2ccccc2Cl)c1-c1nc(-c2ccc(I)cc2)no1 1069049 NCYIOMOMZZEUKP-UHFFFAOYSA-N 463.662 5.625 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)cc1 1076667 UOXRVDITWJMHAT-UHFFFAOYSA-N 468.644 5.570 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)Cc2cccc(Cl)c2)cc1 1137835 PVVQGAFTJMSSSC-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cncc(Br)c1 1153466 PSDHOHMMIUKBGO-UHFFFAOYSA-N 463.118 6.211 0 50 JKAA Cc1cccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c1 1232319 VEOMNUBLHYDDSS-OAHLLOKOSA-N 451.206 5.061 0 50 JKAA CCOCCOC(=O)COc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 1771710 OYXZGRIDMZPEEI-UHFFFAOYSA-N 460.482 5.211 0 50 JKAA COc1ccc2c(c1)c(CC(=O)Oc1ccc(NC(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 1843558 KWUFTKVMXUYTBF-UHFFFAOYSA-N 490.943 5.407 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc1C 2094806 HESBDAVOGYRUAW-XMMPIXPASA-N 456.571 5.959 0 50 JKAA COC(=O)c1c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)sc(C)c1-c1ccc(C)cc1C 2105387 VBYPAYHILZVWAR-UHFFFAOYSA-N 472.006 6.576 0 50 JKAA CCCCCCc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1 2312795 VZPDGLNEPPRBDC-XMMPIXPASA-N 493.647 8.070 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cc(C)ccc2C)cc1 2507720 WVUODVXLJGATJV-UHFFFAOYSA-N 458.587 5.681 0 50 JKAA CCN(CC)C(=O)c1cc(I)ccc1NC(=O)c1cccc2ccccc12 2840977 FHXLGBJAUOFCOO-UHFFFAOYSA-N 472.326 5.179 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1 2850736 WRMPGNQOYFVJJT-AWEZNQCLSA-N 454.309 6.173 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)n2-c2ccccc2)c1C 2875369 MFGFYZMTCHLHHM-UHFFFAOYSA-N 463.006 5.859 0 50 JKAA CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl 2902248 BSCQTCKLUILUNL-NDENLUEZSA-N 465.864 5.442 0 50 JKAA O=c1c2c3c(sc2n2c(SCc4ccccc4)nnc2n1C1CCCCC1)CCCC3 2954539 PQPYPVMTZCWVSG-UHFFFAOYSA-N 450.633 5.782 0 50 JKAA COc1ccc(CCNC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1OC 6459065 TUTCDXFWBFNIKR-IBGZPJMESA-N 487.625 5.600 0 50 JKAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)N1CCCc2ccccc21 8442645 MNUDRKIMJOMWLU-UHFFFAOYSA-N 455.505 5.333 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)Cn1c(SCC(=O)NCc2ccccc2)nc2ccccc21 8609194 NPTLOCOJLATSAH-UHFFFAOYSA-N 479.005 5.045 0 50 JKAA COCc1c(C(=O)N(C)[C@H](C)c2cccs2)c(=O)cc(C)n1CCc1ccccc1Cl 12160011 WVPXQFFKUFIEGT-QGZVFWFLSA-N 459.011 5.094 0 50 JKAA CCC(CC)C(=O)N1CCOc2c(cc(-c3ccc(C)s3)cc2OC[C@@H]2CCCCO2)C1 14879882 IMBNEIIRTGMADL-QFIPXVFZSA-N 457.636 5.829 0 50 JKAA CCOC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)O 17143409 HBRNVJPGPIDHOC-NEWSRXKRSA-N 455.576 5.462 0 50 JKAA CCc1c(C)sc(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)c1C(=O)OC 20191535 SMBQYAQUVAOIRA-UHFFFAOYSA-N 458.653 5.336 0 50 JKAA C[C@H](Oc1ccc(Br)cc1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 20551483 RDAINVJBNKBARL-NSHDSACASA-N 473.223 6.317 0 50 JKAA CC1=C(C)C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)[C@@H](C(=O)O)C1 20568957 SXQHYQCTRYBHOT-PMACEKPBSA-N 497.400 5.180 0 50 JKAA COc1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)ccc1OC(F)F 20603783 MIEOSULLGYJKON-UHFFFAOYSA-N 487.450 5.865 0 50 JKAA Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccccc4F)c23)cc1 20608349 AQVGGQKHBBIKKG-UHFFFAOYSA-N 455.461 5.700 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(Br)cc3)cc12 25576122 SSQDBFHZSVSZHN-UHFFFAOYSA-N 483.749 5.825 0 50 JKAA Fc1cccc(Cl)c1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 25782852 JLCZBAKAFNOVRG-UGKGYDQZSA-N 457.730 6.484 0 50 JKAA CC(C)(C)OC(=O)c1ccc(Cn2ccc3c(N4CCN(C(=O)OC(C)(C)C)CC4)cccc32)cc1 26894991 NFOHGLJSXFHTCF-UHFFFAOYSA-N 491.632 5.702 0 50 JKAA in-vitro CCCCc1nc(CN2CCC(CCC(=O)NCc3cccc(C(F)(F)F)c3)CC2)c[nH]1 55226923 JWTSWMMNFIQMEV-UHFFFAOYSA-N 450.549 5.080 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3cccs3)ccc2c1NC(=O)c1ccccc1 55283478 KHXITVDDOYJKHA-OAHLLOKOSA-N 465.600 5.590 0 50 JKAA CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC(=O)OC(C)(C)C)C1 145477623 KRMBCEHPGRMZRE-XXBNENTESA-N 454.533 5.310 0 50 JKAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccccc1N1CC[C@H](Cc3ccccc3)C[C@@H]12 247991100 ASZCJUYKRBATFE-SGNYCRIWSA-N 470.016 6.133 0 50 JKAA CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257350068 UOLJGJFAVGOXAH-FDDITPQVSA-N 458.771 8.676 0 50 JKAA CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C 626297 UHXFWAHRAMUDLJ-UHFFFAOYSA-N 496.673 5.761 0 50 JKAA in-vitro Cc1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c(C)c1 1104722 GHOBRKGQTLTJOV-UHFFFAOYSA-N 467.978 5.101 0 50 JKAA CCc1ccc(-c2csc(NC(=O)c3cc4cccc(OC)c4oc3=O)c2C(=O)OC)cc1 1112858 GIFIBLHUGGKVJI-UHFFFAOYSA-N 463.511 5.131 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccc(Cl)cc3)cc2)c(C)c1 1165888 HLDFWPIEUAKEQL-QGZVFWFLSA-N 475.035 5.877 0 50 JKAA C[C@]12C(=O)N(c3ccc(OC(=O)Cc4ccccc4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1180552 QAUVECHMWMIIJU-FYAHSGHXSA-N 499.566 5.621 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc1OC 1820139 HLAXNGDTSVIERR-UHFFFAOYSA-N 483.640 5.732 0 50 JKAA COc1ccc(-n2c(SCc3cc(C)ccc3C)nc3sc4c(c3c2=O)CCCC4)cc1 1821837 DEYYDANAQBCDLV-UHFFFAOYSA-N 462.640 6.244 0 50 JKAA CCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 2088418 VESPCTGNIQBIRA-NEPJUHHUSA-N 465.701 5.099 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)c3ccccc3n2)s1 2112247 QKHRODUYUMOIJT-UHFFFAOYSA-N 476.623 6.505 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1CC1CCCC1)C1(CCCC1)Cc1ccccc1-2 2179122 HZVIKZYTPPHIST-UHFFFAOYSA-N 452.620 5.124 0 50 JKAA biogenic Cc1ccc(-n2c(SCC(=O)N3CCCCCC3)nnc2-c2ccc(Cl)cc2)cc1C 2848230 KNCOTHXCPOXGHW-UHFFFAOYSA-N 455.027 5.699 0 50 JKAA Cc1cccc(C)c1-n1nnnc1C1(Nc2ccc(I)cc2)CCCCC1 3877800 NTVPHHFMGYKANZ-UHFFFAOYSA-N 473.362 5.155 0 50 JKAA CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 6601514 KOKLDQWAHPLXKJ-SIKLNZKXSA-N 455.377 6.152 0 50 JKAA COc1ccc(C2=NN3[C@@H](C(=O)c4ccccc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 6924997 NHHSGYLUOJJYCZ-ZJSXRUAMSA-N 463.331 5.210 0 50 JKAA O=C(c1ccc(Br)cc1)[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN12 8426635 PFXFAFDNZKSOGF-DYESRHJHSA-N 473.779 5.917 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2Cl)cc1 9168000 TZIHXXJSSDTWTL-JTHBVZDNSA-N 469.766 6.353 0 50 JKAA O=c1/c(=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)sc2nc3ccccc3n12 9310247 SKNQYYHNWFPXRX-ZDLGFXPLSA-N 480.389 5.755 0 50 JKAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)N2CCc2ccccc2)cc1 9851037 KFCVNDWKVPOZSJ-DEOSSOPVSA-N 491.975 5.147 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1c(F)ccc(F)c1F)CC2 12182295 SAKGODNYPHILFS-RPWUZVMVSA-N 486.559 5.199 0 50 JKAA O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 13958409 BNIRRMTXUXUMHI-UHFFFAOYSA-N 496.493 5.382 0 50 JKAA Cc1nonc1CN(C)Cc1cc(-c2cccs2)ccc1OCC(=O)Nc1ccc(Cl)cc1 14961853 XDUDGASGBZOFMY-UHFFFAOYSA-N 482.993 5.409 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)N(C)C(=O)c2ccco2)c1 14979076 DKRARUWIALYFKB-ITMPFJHPSA-N 490.575 5.063 0 50 JKAA CSc1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 16248810 SYRHXHGTVWGZNG-UHFFFAOYSA-N 484.687 5.281 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)sc(C)c1C 20343169 YUNSPGPIHDOJTB-ROUUACIJSA-N 454.979 6.021 0 50 JKAA COc1ccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)cc1OCc1ccccc1 22938814 SKAWZVVNKKOLCY-UHFFFAOYSA-N 485.672 5.056 0 50 JKAA COc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(F)cc3)=NN21 25583177 ANDJFFSZKOHUOW-REWPJTCUSA-N 453.311 5.839 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(Br)c2)cc1 25782896 GWLCJWABOSCGSB-XUZZJYLKSA-N 465.347 5.709 0 50 JKAA CC(C)(C)OC(=O)Nc1cc(=O)c(OCc2ccccc2)cn1-c1cccc(Br)c1 97758602 VRJGYUDCPATVCD-UHFFFAOYSA-N 471.351 5.526 0 50 JKAA Cc1cccc(C2=NN(C(=S)NCc3ccccc3)[C@@H](c3cc4cccc(C)c4nc3Cl)C2)c1 170612653 UWUFHVPCENHINB-RUZDIDTESA-N 485.056 6.731 0 50 JKAA CO[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@@]2(C)CC(C)(C)[C@@H]3C(C)(C)[C@@]132 257350679 ZGVKDKWTAFHTSH-FNNVJKHJSA-N 456.799 9.005 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@@H]3[C@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@H]32)C1 257356220 GXAQRLICWHEFJU-ODMKCWHESA-N 470.694 6.419 0 50 JKAA CC(C)n1ccc2c(OCC(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)cccc21 1775968606 ZVKMZHHNCIVGLQ-XMMPIXPASA-N 481.596 5.157 0 50 JKAA CCc1cc(C(=O)N[C@H](Cn2cnc3ccccc32)c2ccc(F)cc2)c2c(CC(C)(C)C)noc2n1 1875347476 VMXKNOJSDYAYGU-XMMPIXPASA-N 499.590 6.034 0 50 JKAA Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2Cl)cc1 654266 ZSZNIKJSNBBBEG-UHFFFAOYSA-N 463.940 6.172 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc(C(=O)Nc2ccccc2)c1C 714997 SDQRZWPRYPPWSB-UHFFFAOYSA-N 487.375 5.500 0 50 JKAA O=C(NCc1cccs1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 866830 XUBJJNOXEDIONN-GOEBONIOSA-N 475.323 5.842 0 50 JKAA COc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cc(Br)ccc3n2)cc1 991901 HPSVSZVCUKOKAP-UHFFFAOYSA-N 476.326 5.713 0 50 JKAA O=C(Nc1ccc(F)cc1)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 1115060 YZHQSJJXUFYLKT-PAIGMYNKSA-N 488.518 5.475 0 50 JKAA COc1cc(C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)c(C)s2)cc(OC)c1OC 1186683 HWJGOMNOBAAPKR-UHFFFAOYSA-N 453.347 5.703 0 50 JKAA Cc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2ccccc2Cl)c(C)c1 2232494 MHXRHJWSUOLGAX-XMMPIXPASA-N 492.044 5.484 0 50 JKAA Cc1csc(NC(=O)c2sc3c(Br)ccc(OC(F)F)c3c2Cl)n1 2796913 FKHNVXVLHRTUGI-UHFFFAOYSA-N 453.717 5.936 0 50 JKAA O=C1OC(c2ccccc2F)=N/C1=C/c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccccc1 2823426 KMKUZTPJFHFDOY-YBFXNURJSA-N 492.311 5.245 0 50 JKAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1cc(Br)cc(C)c1OC 2865867 DJJTVFOKASXOLM-UHFFFAOYSA-N 494.341 5.800 0 50 JKAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c(C)c1 3142369 QAEOQOHXUDVKEG-INIZCTEOSA-N 465.233 5.370 0 50 JKAA COc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9008945 KARBXKJUNDFUSR-UHFFFAOYSA-N 498.479 7.840 0 50 JKAA O=C(c1cn2ccccc2n1)N(Cc1cccc(OC2Cc3ccccc3C2)c1)C1CCCC1 11880421 MNPPHOUHORVTFY-UHFFFAOYSA-N 451.570 5.466 0 50 JKAA CC(C)(C)[C@@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1C1(N2CCOCC2)CCCCC1 12381218 OFZGTWQIVANFBY-IZUALYBUSA-N 478.468 5.772 0 50 JKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2ccc(Br)cc2F)n1 12446057 OYSQZOXGOBBGHT-UHFFFAOYSA-N 481.156 6.384 0 50 JKAA COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)O 20220603 GPKYAPZZLVGIPQ-RHDBISNHSA-N 463.555 5.430 0 50 JKAA Cn1ccnc1/C=C(/OC(=O)c1ccccc1Br)c1ccccc1Br 22033096 WYSQJKKAQSUVJY-SFQUDFHCSA-N 462.141 5.300 0 50 JKAA CC1=C(C(=O)Nc2ccccc2C)C(/C(C)=C/c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N1 25585810 NJVZNFDQFLQOET-ZBJSNUHESA-N 491.635 6.752 0 50 JKAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(Cc1cccn1-c1ccccn1)C2 55183134 OHUFYEIRZIAPIJ-UHFFFAOYSA-N 457.599 5.664 0 50 JKAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1 101894461 NFRWFUDOYNPGBS-ATACATFBSA-N 489.571 5.652 0 50 JKAA CCOc1ccc2nc(Cl)c([C@H]3CC(c4cccc(OC)c4)=NN3C(=O)c3ccsc3)cc2c1 225565036 PLBMKFQWZFBXOI-XMMPIXPASA-N 492.000 6.349 0 50 JKAA C[C@H](Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 229280664 MFEACPAEXDUKQS-NHAYFPRASA-N 487.735 5.873 0 50 JKAA Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(Cl)cc2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)c1 245241758 OIABOPRIYUXOBS-XJMQMAFPSA-N 497.085 6.163 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@H]32)C1 257350108 UTCNDDQZGMAJOY-PWHVBXSUSA-N 456.711 7.240 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc(F)c(Cl)c3)C2=C1O 888089724 BAMDGNSQAKNGGV-QHCPKHFHSA-N 465.956 6.330 0 50 JKAA O=C(O)Cc1c(-c2ccccc2)oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc3c12 1857526817 ZTDFQQDPDMAUQZ-UHFFFAOYSA-N 454.434 5.272 0 50 JKAA CCCOc1ccc(CCC(=O)N(Cc2ccccc2)c2ccc(OCc3ccccc3)cc2)cc1 1875334772 DRZZYKSDVJHLKR-UHFFFAOYSA-N 479.620 7.220 0 50 JKAA CCC[C@H](CC1CCCCC1)C(=O)N[C@@H]1CC[C@@H]2CN(c3nccc(OCC)n3)CC[C@@H]2C1 1875337616 BGVSKKKPYQISDB-MOUTVQLLSA-N 456.675 5.373 0 50 JKAA Cc1nn(Cc2ccc(C(=O)Nc3ccccc3Sc3ccccc3)o2)c(C)c1Br 659063 CLDNZKRUHYHQED-UHFFFAOYSA-N 482.403 6.307 0 50 JKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 755020 GHEJPGTYALCWHR-UHFFFAOYSA-N 477.611 5.390 0 50 JKAA CCOC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 995139 RTRJMPLVMYURDT-UHFFFAOYSA-N 456.498 5.348 0 50 JKAA COc1ccccc1N(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1 1118063 CYZAZKFRJMMUKF-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA COc1cc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(OC)cc1NC(=O)c1ccccc1 1151392 MUPWQRYTFNPNCK-HHHXNRCGSA-N 498.604 6.428 0 50 JKAA COc1ccc2c(c1)c(CC(=O)Nc1ccc(NC(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 1483962 CVMUUPNNEPVQCL-UHFFFAOYSA-N 489.959 5.440 0 50 JKAA in-vitro O=C(Oc1ccc(Br)cc1)[C@@H]1CCC[C@@H](C(=O)Oc2ccc(Br)cc2)C1 2028825 GKUDIRAIFQYWFF-ZIAGYGMSSA-N 482.168 5.529 0 50 JKAA CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 2260817 NVVNLFYGMPFWPV-OYHNWAKOSA-N 485.964 5.958 0 50 JKAA O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccccc1Br 2960192 OIJCHEYUXNCIPG-UHFFFAOYSA-N 462.130 6.816 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc2ccccc12 3051436 ZABDUHMMJXCDOL-GOSISDBHSA-N 452.794 5.253 0 50 JKAA CN(Cc1ccc(C(F)(F)F)cc1)C1CCN(c2cccc(NC(=O)c3ccncc3)c2)CC1 11782803 YOOJHGRHQVVGIU-UHFFFAOYSA-N 468.523 5.454 0 50 JKAA COc1cc(Cl)cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)c1O 13153072 PGFVKLLDHYAFTG-UHFFFAOYSA-N 490.899 5.593 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(O)c(Cl)c2)CC1 14964623 KOGGZXXVDSUUTR-HHHXNRCGSA-N 490.047 5.569 0 50 JKAA COc1cc(OC)c2nc(-c3cc4c(c(OC)c3)OCCN(Cc3ccoc3)C4)cc(C)c2c1 14989830 WNDIVBDNULECCS-UHFFFAOYSA-N 460.530 5.224 0 50 JKAA CCn1cc(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c(C)n1 15000107 JPQSPZXYRRZIHD-DEOSSOPVSA-N 469.029 5.053 0 50 JKAA C[C@H]1CN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@H](C(C)(C)C)C3)C[C@@H](C)O1 15835881 YUMBRZSXSXEEMK-BBWFWOEESA-N 472.626 5.540 0 50 JKAA Cc1cccc(CN2CCN(C(=O)c3cc4c(C(F)(F)F)nn(-c5ccccc5)c4s3)CC2)c1 20616910 IEANVUYCPQFKTC-UHFFFAOYSA-N 484.547 5.372 0 50 JKAA COc1ccccc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 25578249 IACUNCNACMFBBJ-OFNKIYASSA-N 459.760 6.898 0 50 JKAA CCN(CC)CC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2cccc(Cl)c2)c2ccccc21 71767375 XFOYUGKNSRZAEC-NDEPHWFRSA-N 462.037 5.752 0 50 JKAA COc1ccc(-c2ccc(-c3cn(C(=O)N4CCCC[C@H]4Cc4ccccc4)nn3)cc2)cc1 95910956 OUPCOAXNGFVFJZ-VWLOTQADSA-N 452.558 5.686 0 50 JKAA COc1ccc(-c2csc(N3N=C4CC[C@H](c5ccccc5)C[C@@H]4[C@]3(O)C(F)(F)F)n2)cc1 245245756 PMPAMSURRMCKHB-LTMIRXACSA-N 473.520 5.830 0 50 JKAA CC(=O)OC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 253499997 SYAZYBRDBNTORM-BQAUMETFSA-N 498.704 6.759 0 50 JKAA biogenic O=C(N[C@H](Cc1cscc1C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 1772717334 UKIXZKKOAHWXOR-HXUWFJFHSA-N 461.461 5.301 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)NCCc2ccccc2)cc1F 1775965093 CRNLGKWKTUCXLR-DNQXCXABSA-N 469.560 5.540 0 50 JKAA C[C@H](CCC(=O)Nc1cccnc1)[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 1857525605 MSLLTPAWMJEVBY-WOHLBGJJSA-N 468.682 5.427 0 50 JKAA Cc1cc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(F)cc2)ccc1OCCC(C)C 1857798966 HXOXCIPDWWWWHQ-UHFFFAOYSA-N 471.576 6.342 0 50 JKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cc(Br)co1 2325825207 IOGAQDOGOHQNNI-LJQANCHMSA-N 467.146 5.803 0 50 JKAA CC(C)Oc1cccc(/C=C/c2nc(-c3cc4c(nc3O)CCN(Cc3ccccc3)C4)no2)c1 2325864769 ZKLHJOVQVKCRBA-VAWYXSNFSA-N 468.557 5.353 0 50 JKAA Cc1ccc(S(=O)(=O)N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)c2ccccc2)cc1 629628 ANAYFCFDXZUBQW-QHCPKHFHSA-N 470.594 5.359 0 50 JKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2ccc(C)cc2)cc1 634005 WFNXXZHOFNWERT-LOSJGSFVSA-N 456.933 5.461 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccc(Cl)c(Cl)c4)c3n2)cc1 649533 RJVYUMBTZKWGEL-UHFFFAOYSA-N 477.298 5.579 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)cc3n2)cc1OC 1216626 RBTZGHFVYHTZRO-UHFFFAOYSA-N 482.462 5.025 0 50 JKAA CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)nc2c1 1840484 ZFPQSGLEQMMYAB-OAHLLOKOSA-N 494.975 6.940 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccc(Br)cc23)cc1 2079234 KOBYNAOYMPZGPB-UHFFFAOYSA-N 488.381 6.629 0 50 JKAA CCOc1cccc(-c2cc(C(=O)N[C@H](CC)c3ccc(C(C)C)cc3)c3ccccc3n2)c1 2807635 PTAQEBPULSTPDP-HHHXNRCGSA-N 452.598 7.305 0 50 JKAA O=C(NC[C@H]1OCCc2ccccc21)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 2841079 YWTPWFYRUWTTOA-JOCHJYFZSA-N 455.341 5.290 0 50 JKAA aggregator Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2F)cc1 2852579 ZVISUYJITCTGKR-UHFFFAOYSA-N 467.349 5.275 0 50 JKAA COc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)cc1 8594681 RSNNYLKKXIVOCK-UHFFFAOYSA-N 459.527 5.212 0 50 JKAA CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2cccc(OC)c2)c1C 8842947 LNJXCFMGKQUYQR-UHFFFAOYSA-N 496.629 5.649 0 50 JKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 9045339 PISIQPVCUCUMJY-FYYLOGMGSA-N 453.767 6.653 0 50 JKAA CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2 11616508 ZAKOWWREFLAJOT-UDKTZTBJSA-N 472.754 9.060 0 50 JKAA endogenous,in-man Cc1nc(C)c(C(=O)N2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)s1 11872865 HJZBCJBZMCRWNW-OAQYLSRUSA-N 455.587 5.299 0 50 JKAA COc1cccc(C(=O)N(Cc2ccc(OC3CCCCCC3)c(OC)c2)Cc2ccccn2)c1 11913665 QKOIPVDMUBYXSN-UHFFFAOYSA-N 474.601 6.043 0 50 JKAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N3CCC[C@@H]3c3nccs3)c2n1Cc1ccccc1 12151397 WXEXSZHEUPDDCW-HSZRJFAPSA-N 487.629 5.421 0 50 JKAA O=C(CC1CCCC1)Nc1cccc(N2CCC(NCc3c[nH]nc3-c3ccc(F)cc3)CC2)c1 12246567 GCXQGMJAIXWQJC-UHFFFAOYSA-N 475.612 5.493 0 50 JKAA CC(=O)Oc1ccc(C(=O)Nc2cccc(Oc3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)c2)cc1 12380000 FFBGYVCEIBKDJX-UHFFFAOYSA-N 492.487 5.457 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3cccc(C)c3n2)cc1C 20418356 ORKIVFGBJYQATK-UHFFFAOYSA-N 453.561 5.929 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C)cc1 20427676 ZXAMOFVZRFDSLJ-UHFFFAOYSA-N 481.581 5.437 0 50 JKAA CCn1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)n1 20614268 WNDVNCKIBIWZDB-UHFFFAOYSA-N 477.634 5.224 0 50 JKAA CC(C)c1cc([C@H]2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)no1 21718910 PELLPWFUAPAWQN-LJQANCHMSA-N 469.467 5.504 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(Br)cc1)O2 25576368 UXDSATGWDPNBSY-IRLDBZIGSA-N 474.185 6.998 0 50 JKAA Cc1noc(C)c1[C@H]1CCCN1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 33086777 MBUYWURAQHFDFV-OAHLLOKOSA-N 461.469 5.059 0 50 JKAA O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cc(Cl)ccc1O 253398960 CKZDXKFANQWYCF-VWLOTQADSA-N 489.959 5.360 0 50 JKAA biogenic O=C(NCc1ncc(C(F)(F)F)cc1Cl)[C@H](Oc1ccc(Cl)cc1)c1ccccc1 261495002 CKVTVEQGWOJIFT-LJQANCHMSA-N 455.263 5.844 0 50 JKAA CC1=C(C(=O)OC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(O)CC(C)(C)CC2=N1 1772491355 QMABSTFJIHYQSY-SANMLTNESA-N 459.586 6.662 0 50 JKAA COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(N(C)C)c(OC)c3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873866 WZWQHGJKZGLPRL-RBJSKKJNSA-N 487.600 5.201 0 50 JKAA CC(=O)c1c(-c2ccc(Br)cc2)nc2n(CCN3CCCCC3)c3ccccc3n12 716204 PVXVNVCMFXNTFL-UHFFFAOYSA-N 465.395 5.407 0 50 JKAA COc1ccc(-c2csc(NC(=O)c3cc4ccccc4c(Br)c3OC)n2)cc1 1064713 BNPAMUVMBYPNLW-UHFFFAOYSA-N 469.360 5.995 0 50 JKAA O=C(NCc1ccccc1)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 1116759 QFVLGUJQHBWSFX-QYVZARNFSA-N 484.555 5.013 0 50 JKAA CCOc1cc(C(=O)Nc2nc3ccc(Br)cc3s2)cc(OCC)c1OCC 1117033 ZLTHREWYTFLSER-UHFFFAOYSA-N 465.369 5.507 0 50 JKAA Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4cc5cc(Cl)ccc5o4)n3C)n2)cc1 1123133 XAKQUBSCHKMCOF-UHFFFAOYSA-N 496.017 6.044 0 50 JKAA O=c1oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2cc1-c1ccc2ccccc2n1 1792699 XVFAVAPCQPHJRL-UHFFFAOYSA-N 469.365 6.283 0 50 JKAA biogenic O=c1c2c(nc(SCc3ccccc3)n1Cc1ccccc1)-c1ccccc1CC21CCCC1 2052784 FTBDWBSCPYQQMU-UHFFFAOYSA-N 464.634 6.619 0 50 JKAA biogenic CCOc1cccc(-c2cc(C(=O)Nc3ccc(C)cc3)c3cc(Br)ccc3n2)c1 2104853 FYFDENAYXSYFTK-UHFFFAOYSA-N 461.359 6.624 0 50 JKAA COc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1COc1ccccc1Cl 2113064 VPTBJEBKMLNZLU-SFHVURJKSA-N 451.994 6.716 0 50 JKAA CC(C)(C)c1cc(Sc2c(Cl)c(Cl)nc(Cl)c2Cl)cc(C(C)(C)C)c1O 2191497 VLRVUIIVIZIRKS-UHFFFAOYSA-N 453.262 8.147 0 50 JKAA COc1ccccc1-c1coc2cc(OC(=O)c3ccccc3Br)ccc2c1=O 2420856 JOOSEEYNZWPPCW-UHFFFAOYSA-N 451.272 5.450 0 50 JKAA biogenic O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1 2734128 CLFQNJLAYICJQG-UHFFFAOYSA-N 462.380 6.171 0 50 JKAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 2801711 RRJMGBLDXUCXGM-UHFFFAOYSA-N 455.539 5.205 0 50 JKAA O=C(Nc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1Cl 2836695 IFGJYSUMBGOPPN-UHFFFAOYSA-N 472.130 6.944 0 50 JKAA CCN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc2ccccc2c1 2876942 MJRFIBVLSINPSH-UHFFFAOYSA-N 474.582 5.068 0 50 JKAA COc1ccc([C@@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCCC2)cc1 3347552 JUJOIIRNEAIGDF-OAQYLSRUSA-N 471.395 5.469 0 50 JKAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1 4122802 IKHGYBUZPHXTQS-UHFFFAOYSA-N 483.999 6.016 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccccc2)n2c3cc(C)c(C)cc3n(Cc3ccccc3)c12 4542223 IXODYOPVCKSGJW-UHFFFAOYSA-N 450.538 5.967 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)c2cccc(-c3cccc(F)c3)c2)C1 11787328 KWJASAPAGOFUQY-XMMPIXPASA-N 498.627 6.298 0 50 JKAA O=C(CSc1ccccn1)NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1 12152002 DJSLYGUKZNTXEF-UHFFFAOYSA-N 496.061 5.076 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(C/C=C/c3ccccc3)CC2)c1 12248166 VGBWVJAVWNMWNY-LHAVAQOQSA-N 490.673 5.440 0 50 JKAA O=C(c1cccc(-c2cccc(F)c2)c1)N(Cc1ccc(OC[C@H]2CCCO2)cc1)Cc1cccnc1 12451896 MLPHKBUNJIMHBH-SSEXGKCCSA-N 496.582 6.288 0 50 JKAA COc1cccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccc(Cl)cc3)s2)c1 13550820 CUJUDOKOTNIVTC-UHFFFAOYSA-N 483.018 6.803 0 50 JKAA O=C(Cc1ccsc1)N1CCC(n2c([C@@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 14984494 ZWGRATAUYGTVFV-FQEVSTJZSA-N 463.525 5.374 0 50 JKAA CN(C(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)C1CCCCC1 14992518 VKWXZWJYHNXIJB-UHFFFAOYSA-N 478.658 5.570 0 50 JKAA Cc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)NCCCc3ccncc3)cc2)cc1 14996766 KSUBUBPBYPYGAB-MHZLTWQESA-N 467.613 5.048 0 50 JKAA C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@@H]1C 15262550 PLKFSXFJGNZAER-XXDSNBTQSA-N 498.572 5.496 0 50 JKAA biogenic,in-vitro CCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1 16488804 SZXMHJUWOAMNJA-UHFFFAOYSA-N 484.021 5.405 0 50 JKAA O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 20522481 PEUPXOSRVFBKIL-UHFFFAOYSA-N 479.580 5.067 0 50 JKAA O=C1OC(c2ccccc2)=N/C1=C\c1ccccc1OCCOc1ccc(Br)cc1 22238511 MTMYEZZTNWFSDT-PGMHBOJBSA-N 464.315 5.251 0 50 JKAA CCN(CC)CCOc1ccc(/C(=C(/C)c2ccccc2)c2cccc(C(F)(F)F)c2)cc1 95918065 HLOMFWSPAFGJDI-SZXQPVLSSA-N 453.548 7.405 0 50 JKAA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 137838185 SCDMWIVARPGQQM-BHDDXSALSA-N 497.776 5.462 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(Cl)cc1 245328185 SYDQJPRGIOPDIL-HMGIVTTKSA-N 463.986 6.478 0 50 JKAA C[C@H](c1ccccc1)N(CC[C@@H](Cc1ccccc1)[C@H]1CCOC(C)(C)C1)C(=O)c1ccco1 252005103 OGCVPMGFIMELPP-NPAAKHOSSA-N 459.630 6.937 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@H]4[C@H]5OC(=O)[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 253388536 LRSKMNLPUCXLLZ-XYZFSWDMSA-N 498.748 7.335 0 50 JKAA biogenic COc1cc(OC)c([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(F)cc5)coc4c32)cc1OC 253406897 JKAQXRMKTBYLDD-GOSISDBHSA-N 476.456 5.066 0 50 JKAA biogenic ClC1=CC[C@@H]2CN(CCN(Cc3ccccc3)CN3C[C@@H]4CC=C(Cl)C[C@H]4C3)C[C@H]2C1 253487478 KUGQIPDYEXNCQQ-QPXUXIHVSA-N 460.493 5.375 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)NCc2ccco2)cc1 1775975923 MELBSQMPAZWNDM-UIOOFZCWSA-N 469.585 5.977 0 50 JKAA CCOc1nccc(C)c1C(=O)NCc1ccc(CCNC(=O)c2ccc(-c3ccccc3)cc2)cc1 1875303519 BXWMKJABDCQTEN-UHFFFAOYSA-N 493.607 5.358 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](C4CCCCC4)C3)c12 1875318858 XFVGYDAGSMVOKF-GOSISDBHSA-N 457.496 6.259 0 50 JKAA CC1(C)C2CCC1(CC(=O)N1CCC[C@@H]3CN(c4cc(C5CC5)nc(Cl)n4)CC[C@@H]31)CC2 1875337104 TVWCADSUZUGKAS-HFAGJRCMSA-N 457.062 5.431 0 50 JKAA CSc1nc(Cl)cc(N2CC[C@]3(CCCN(C(=O)C[C@@H]4CC[C@H](C)[C@@H](C)C4)C3)C2)n1 1875337966 KRNAGRFVMABGEH-VOLVWJTLSA-N 451.080 5.133 0 50 JKAA CN(C)c1nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1 753733 BANZLMRDLPFBIP-UHFFFAOYSA-N 457.378 5.279 0 50 JKAA biogenic O=C(Nc1ccc(Cl)cc1Cl)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 756454 WFARLTPCSDFXFB-UHFFFAOYSA-N 451.235 5.974 0 50 JKAA CC1(C)Cc2c(sc3nc(SCc4ccc5c(c4)OCO5)n(-c4ccccc4)c(=O)c23)CO1 985905 DELCYUBNPUWPFV-UHFFFAOYSA-N 478.595 5.320 0 50 JKAA CCOc1c(Br)cc([C@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)cc1OC 998598 ZAHSKALDBYQEDK-IBGZPJMESA-N 489.395 5.324 0 50 JKAA COc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1Cl 1169831 IUAAVNZIUIHIAB-UHFFFAOYSA-N 499.803 5.489 0 50 JKAA O=c1c2c(nc(SCc3ccccc3)n1CCc1ccccc1)-c1ccccc1CC21CCCCC1 1787231 OYSZKUBNIFWEAQ-UHFFFAOYSA-N 492.688 7.203 0 50 JKAA Cc1ccc(C)c(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)c1 2385260 AMYDPKHPZOCUDT-UHFFFAOYSA-N 496.057 5.937 0 50 JKAA CN1c2ccccc2-c2ccccc2[C@]12C=Cc1cc(Br)cc(Br)c1O2 2493379 AWMYJTYANAGAIY-JOCHJYFZSA-N 469.176 6.587 0 50 JKAA CC(C)C(=O)N[C@H](c1ccccc1Cl)c1c(OC(=O)COc2ccccc2)ccc2ccccc12 2870105 DPFHACTVXMJNHY-MUUNZHRXSA-N 487.983 6.339 0 50 JKAA O=C(c1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 2882326 YORQGWSAZAMAAO-UHFFFAOYSA-N 459.716 5.500 0 50 JKAA CCCCOC(=O)c1ccc(NP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)cc1 2963492 SOPKZHAMONKWSH-UHFFFAOYSA-N 453.475 6.938 0 50 JKAA O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NC1CCCCC1 2968013 POOUMUPIVIQWTF-NRFANRHFSA-N 481.021 5.071 0 50 JKAA COc1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccc(I)cc3c2=O)c1 9358649 BIJLPULJEDOJLL-KPKJPENVSA-N 498.295 5.308 0 50 JKAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1 12079025 SIAHMROMFGKPTJ-AREMUKBSSA-N 480.637 6.159 0 50 JKAA COc1cccc(CN2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)c1 12159679 MNJJLWJGYVQOKL-RUZDIDTESA-N 468.544 5.162 0 50 JKAA COc1ccccc1CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 12843294 GAIKUKZLOYCRFH-UHFFFAOYSA-N 478.504 5.469 0 50 JKAA COCCN(Cc1cc2ccc(F)cc2nc1-c1ccc(C)cc1)C(=O)c1cccc(OC)c1OC 14888975 ZKVREFGWIIUEIH-UHFFFAOYSA-N 488.559 5.655 0 50 JKAA CN(Cc1cccc(OCC[C@@H]2CCCCN2C(=O)C2CCCCC2)c1)Cc1cccc2cccnc12 14998807 WDZBAQZOGHXOBZ-LJAQVGFWSA-N 499.699 6.597 0 50 JKAA CN(Cc1cccc(OCC[C@H]2CCCCN2C(=O)C2CCCCC2)c1)Cc1cccc2cccnc12 14998811 WDZBAQZOGHXOBZ-GDLZYMKVSA-N 499.699 6.597 0 50 JKAA CN(C)[C@@H](c1ccc(Cl)cc1)c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 15636804 OUWABLOVFHNQBS-BNIPRCMBSA-N 478.855 6.585 0 50 JKAA Clc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(Cl)cc3)n2)cc1 28064802 VBKGHNKMVWNWTR-HXUWFJFHSA-N 456.423 7.534 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1NC(=O)Nc1cccc(C(F)(F)F)c1 43191255 UYEIEBZWWIBDRP-UHFFFAOYSA-N 482.384 7.012 0 50 JKAA CCOc1ccc(CCn2cnc3oc(-c4ccccc4)c(-c4ccccc4)c3c2=N)cc1OCC 100952167 YZEGOXLTCMQFBF-UHFFFAOYSA-N 479.580 6.483 0 50 JKAA Cc1ccccc1Oc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1 239402530 QTNVTSHMPDUSLU-YYFQJGACSA-N 490.559 5.597 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)[C@H](OC(C)=O)C[C@@H]1[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 257355703 CCNIYQVWQJGGBH-VATNWZIDSA-N 488.753 7.581 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccccc3)on2)cc1F 1857800443 CSNGTSVITVQMFH-UHFFFAOYSA-N 468.488 5.272 0 50 JKAA O=C(NC[C@@H](Cc1ccccc1)[C@H]1CCCCN1C(=O)c1ccc(Cl)c(F)c1)[C@H]1CC1(F)F 1875347228 RRSUOTCYZONNAF-WOIUINJBSA-N 478.942 5.104 0 50 JKAA CN(C)c1ccc(-c2nc(-c3n[nH]cc3Br)n(Cc3cc(F)cc(Cl)c3)n2)c(F)c1 1875347671 BVAUNTGSOZGROD-UHFFFAOYSA-N 493.743 5.144 0 50 JKAA CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)Nc3cccc(Cl)c3)nc2s1 641130 RDXHQCKWOISBCQ-UHFFFAOYSA-N 455.992 5.394 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)Nc2cccc(Cl)c2)c(C(=O)OC(C)C)c1C 695324 CNDAZIRAKWQVCM-UHFFFAOYSA-N 451.976 5.401 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4O)cc3n2)cc1OC 721056 ZFEFUDUMAYRERO-UHFFFAOYSA-N 492.841 5.044 0 50 JKAA CCc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)cc1 827060 RBSYHIRWLHSNSX-UHFFFAOYSA-N 495.324 6.054 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CC[C@@H](C(C)(C)CC)C2 1061002 RABMFDLAIVAEQF-QGZVFWFLSA-N 496.629 5.372 0 50 JKAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 1184539 FUZLQZSBRAKZQK-MRXNPFEDSA-N 481.232 5.151 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccc(C)cc2)cc1 1201410 YZQWZHWGIDVCPB-UHFFFAOYSA-N 454.617 5.168 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccccc4SC)cc3n2)cc1OC 1203971 NHKPSVZOKWCDLL-UHFFFAOYSA-N 488.491 5.407 0 50 JKAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NC2CCCC2)cc1)S(=O)(=O)c1ccccc1 1206771 YHRGCRYQEVKAQG-UHFFFAOYSA-N 483.033 5.716 0 50 JKAA COc1ccccc1C(=O)Oc1ccccc1-c1ccccc1OC(=O)c1ccccc1OC 2028835 AVYVDDMEDLSGRM-UHFFFAOYSA-N 454.478 5.809 0 50 JKAA COc1ccccc1COc1ccc2c3c(c(=O)oc2c1OCc1ccccc1OC)CCC3 2342564 TZFIZIJRELRMJH-UHFFFAOYSA-N 458.510 5.457 0 50 JKAA Cc1ccc(N[C@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2ccc(Br)cc2)cc1 2818932 AEHKNYYYVRAMTI-JOCHJYFZSA-N 480.358 5.237 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1OC 2979678 DPNOMSVJLSBROQ-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 2982218 VQCFOESAGUOWPO-UHFFFAOYSA-N 493.412 5.453 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccccc1-c1ccccc1 2997673 NBDNJZOGFQZXLX-UHFFFAOYSA-N 476.605 6.256 0 50 JKAA CCc1ccc(-c2cn(-c3ccccc3)/c(=N\CC(=O)[C@@H](c3ccccc3)N(C)C)s2)cc1 4530944 NSPYLPJHAKSARN-JAGYYYKASA-N 455.627 5.541 0 50 JKAA O=C(Cc1ccsc1)N1CCC[C@@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 12211546 XQHFYCSRFIMSED-AREMUKBSSA-N 488.697 5.988 0 50 JKAA CCc1ccc(NC(=O)c2sc3nc(C)cc(C)c3c2NC(=O)c2ccccc2Cl)cc1 12413394 LORYIHBHDYQDSL-UHFFFAOYSA-N 463.990 6.634 0 50 JKAA COc1ccc(CN2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)c(Cl)c1OC 14953543 UHBVLAAXRORQGU-MHZLTWQESA-N 483.992 5.038 0 50 JKAA COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(Cc2ccco2)C(=O)[C@@H]2CCCO2)c1 15006039 OKXHQGLEFOOLIN-SANMLTNESA-N 486.568 5.528 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NC1CCN(Cc2ccccc2)CC1 16346908 RMRWQLARYBYMPK-UHFFFAOYSA-N 479.671 5.543 0 50 JKAA CCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 19912170 LCPDHOPAOIJMMA-GFCCVEGCSA-N 451.634 5.283 0 50 JKAA CCn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1ccccc1OC(F)F 20214792 XZRYEIYACRVQHD-UHFFFAOYSA-N 494.593 5.196 0 50 JKAA COc1ccc2cc(CN(C(=O)c3csc(C)n3)C3CC3)c(N(C)Cc3csc(C)n3)nc2c1 20451316 ZHEPOAKSHMHDQL-UHFFFAOYSA-N 493.658 5.214 0 50 JKAA COc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN12 25582791 VVJPVDTVHUMCMV-UTKZUKDTSA-N 475.795 6.415 0 50 JKAA CCOP(=O)(Cc1ccnc(-c2cc(CP(=O)(OCC)OCC)ccn2)c1)OCC 66340199 OQVYMXCRDHDTTH-UHFFFAOYSA-N 456.416 5.676 0 50 JKAA in-vitro CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)C=C(O)[C@@H]2[C@H]1c1ccc(F)cc1 245253952 UUPLKWYRPMOBOB-GTKZSKITSA-N 460.936 6.905 0 50 JKAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5C[C@@]6(C)C[C@H]5CC(C)(C)C6)C4=O)cc3)sc2c1 245298117 XBLLGMLHFNXDKF-SAFLGMMZSA-N 473.642 5.804 0 50 JKAA CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)C[C@H](O)[C@@]5(C)CC[C@]4(C)[C@@]3(C)CC[C@@H]12 253589613 JTBGJQZJEYVBJZ-MUVPMALUSA-N 472.710 6.204 0 50 JKAA biogenic CC(C)(C)OC(=O)NC1CCC(N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)CC1 685949435 RMISJXWCYKPFFP-UHFFFAOYSA-N 494.588 5.158 0 50 JKAA CSCC[C@H](NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12)c1nc2ccccc2[nH]1 1776111518 CMAMWICAGKLPGZ-NRFANRHFSA-N 487.581 5.391 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](CC(F)(F)F)C3)c12 1875317537 BHCUGDMCTVTBOH-CYBMUJFWSA-N 471.401 6.022 0 50 JKAA Cc1ccsc1CCCC(=O)N1CC(C)(C)CC[C@H]1CNC(=O)c1c(Cl)ccc(F)c1C 1875333059 YEPWSAWBSHQLPE-SFHVURJKSA-N 479.061 5.927 0 50 JKAA CC1(C)CCCN(CCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@H]43)C2)C1 2080745762 ZRQKIWOCYULNCN-NDJDVJDESA-N 455.683 5.942 0 50 JKAA O=C(NCCCc1ccnc2ccccc12)c1cn(CCOc2ccccc2Cl)c2ccccc12 2325875253 LIUTTZAVGJWYGP-UHFFFAOYSA-N 483.999 6.285 0 50 JKAA Fc1ccc(Oc2ccc(-c3nc(-c4ccc(-n5cnc6ccccc65)cc4)no3)s2)cc1 2325879580 ZYRPCAFDMWIMPR-UHFFFAOYSA-N 454.486 6.735 0 50 JKAA CC(C)C[C@@H](C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)N1C(=O)c2ccccc2C1=O 943771 SPBYALBLSBCOHM-IBGZPJMESA-N 498.402 5.222 0 50 JKAA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1 1060528 WHUFWAPNQHKMGO-UHFFFAOYSA-N 481.961 5.601 0 50 JKAA COC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCCC2 1121044 VYYJTBQFFUWKAQ-UHFFFAOYSA-N 482.512 5.313 0 50 JKAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4oc5ccccc5c4C)cc3n2)cc1 1175244 OABZSVOFMIOHLW-UHFFFAOYSA-N 471.542 5.001 0 50 JKAA O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)c1ccc(Cl)cc1 1202936 CXAMOYGZKNEXEC-UHFFFAOYSA-N 464.955 5.725 0 50 JKAA Cc1cccc(CSc2nc3ccccc3c(=O)n2CCCn2nc(C)c(Cl)c2C)c1 2733939 XZSNTSCHFFMDBL-UHFFFAOYSA-N 453.011 5.554 0 50 JKAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(SC(C)C)ncc2Cl)cc1 8613811 CZLVAFPPAJJQEL-UHFFFAOYSA-N 491.038 5.098 0 50 JKAA CCn1c2ccccc2c2cc(NC(=O)COc3cc(C)cc4oc(=O)c5c(c34)CCC5)ccc21 9601937 PQTDANVNCFYCPW-UHFFFAOYSA-N 466.537 5.735 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3ccc(C)s3)nnc2SCc2cccc(Cl)c2)c1 11782587 DAEKGZMUAMOCPQ-UHFFFAOYSA-N 485.078 6.224 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1ccc(OC(F)F)cc1)CC2 12100088 COLGWIUVRLOOKC-RPWUZVMVSA-N 498.595 5.383 0 50 JKAA O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1 12729716 FJWFKZSMLBSIAT-LFVJCYFKSA-N 464.477 5.214 0 50 JKAA Cc1ccc2nc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OCc3ccccc3)sc2c1 13576330 XDSHUSOWUCPMKY-JXFKEZNVSA-N 455.580 5.042 0 50 JKAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(OC)c2)CC1 14986755 KSCXNSWUBRERQA-LJAQVGFWSA-N 491.651 5.201 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccccc2F)CC1 14993921 HKYDPLUICILDAD-NDEPHWFRSA-N 457.593 5.349 0 50 JKAA O=C(NC1CCC(CC2CCC(NC(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)CC1)[C@@H]1C[C@@H]1c1ccccc1 16226105 FLGPOTOLSIXOIT-IAZYMCTFSA-N 498.711 6.334 0 50 JKAA CCOc1ccc(C2=C(/C=C3\SC(=S)N=C3O)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 17138324 PHAYKRVRSAYQGZ-GBQPJDALSA-N 489.593 7.032 0 50 JKAA COc1ccc(C(=O)N[C@@H](Nc2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1OC 19799945 VDLGQZCNTBQWPZ-MRXNPFEDSA-N 472.583 5.549 0 50 JKAA COc1cccc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1OC 23339874 IDQBZSBTGYYFJE-QHCPKHFHSA-N 480.612 5.911 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[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 31519767 MIJYXULNPSFWEK-LHRKPGMOSA-N 456.711 7.234 0 50 JKAA biogenic,in-vitro CC1=NN(c2ccc(C)cc2)C(=O)[C@@H]1[C@H](c1ccccc1Cl)c1c(C)nn(-c2ccc(C)cc2)c1O 100500954 ITLOXLOWQQJSPT-BDYUSTAISA-N 499.014 6.327 0 50 JKAA O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1 226408926 VCCDHZOMQAAVQE-NNWRFLSQSA-N 458.945 5.666 0 50 JKAA Cc1c(C(=O)Nc2ccc(Oc3ccccc3Cl)cc2)oc2cc(Br)ccc12 238881961 BPKUWECDPMVJEF-UHFFFAOYSA-N 456.723 7.202 0 50 JKAA C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@@H]3[C@H]1CC[C@@H]2OC(=O)c1ccccc1 254287232 QSEBTTYLHXQXSF-FJKXFNEWSA-N 480.604 6.988 0 50 JKAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(-c3ccc(C)o3)cc2)CC1 299764557 AQHSJJLLTGIJTJ-SANMLTNESA-N 494.582 5.865 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 1775975505 BYFQIMLVZDLKRY-ROUUACIJSA-N 460.382 6.641 0 50 JKAA CCCCN(CC)CCCNC(=O)C1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1 1776006463 WDYSYFAZCHYXFI-UHFFFAOYSA-N 475.077 5.144 0 50 JKAA Fc1ccc(Cc2nc(NC[C@]3(C4CC4)CCNC3)c3c(-c4ccc(F)cc4)csc3n2)cc1 1875339472 KXZJAWAJYLNXLW-MHZLTWQESA-N 476.596 6.029 0 50 JKAA O=C(c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCC[C@H]1CCC1CCCCC1 1875343612 OTBFBPZZNNPELB-DEOSSOPVSA-N 486.703 5.460 0 50 JKAA CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(-c3ccccc3)nn21 956251 DRUCBXZKEXOILQ-XMMPIXPASA-N 451.530 5.271 0 50 JKAA COc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1748040 LXZNXCMCZHLHFQ-DHZHZOJOSA-N 455.627 7.046 0 50 JKAA CC(C)(C)c1ccc(Oc2coc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc3c2=O)cc1 1777167 RKEDRFWNQIBHAU-UHFFFAOYSA-N 482.488 6.208 0 50 JKAA CCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)c1ccc(Br)o1 2101337 DDYJADGWAMNNGG-UHFFFAOYSA-N 478.364 5.988 0 50 JKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(Cl)cc4)c3)nc2c1 2388621 MMXXMAHDWNQGIM-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA Cc1ccc(-n2c(S)nnc2-c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(C)c(C)c2)N3)c(C)c1 2791063 CZWSRDXMAIEBGV-NQIIRXRSSA-N 498.578 6.313 0 50 JKAA CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)cc1 2879434 JSVZABGAYLJAFY-UHFFFAOYSA-N 491.491 5.079 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cccc(Cl)c2Cl)cc1 2882038 LOCQBSWERYZRNY-UHFFFAOYSA-N 489.424 5.082 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 2935283 LOBNRHNGKFCJLZ-IZZDOVSWSA-N 465.303 5.623 0 50 JKAA COc1ccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1COc1cccc(C)c1 8455644 OFCDYKVKIPRZQX-UHFFFAOYSA-N 467.521 6.743 0 50 JKAA Cc1nc(N2CCC(C(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)CC2)nc2ccc(C(C)C)cc12 11789821 ZBKMIXZYHAIKPG-HSZRJFAPSA-N 496.659 5.561 0 50 JKAA CN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)C[C@H](c1ccccc1)c1ccco1)CCO2 11912775 RLYYDKBHIIGWAF-MUUNZHRXSA-N 495.623 5.292 0 50 JKAA O=C1CC[C@@H]2CN(Cc3cc4ccccc4[nH]3)CC[C@@H]2N1CC(c1ccccc1)c1ccccc1 12155970 JXPNFJWFMGZSQD-VIZCGCQYSA-N 463.625 5.813 0 50 JKAA COc1ccc([C@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)cc1COc1ccc(F)c(Cl)c1 12371097 HVAWYGUZRGKMQY-GOSISDBHSA-N 480.875 5.614 0 50 JKAA CCOc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O 13607452 ZKTHAUVEDZILFI-ZYKLXPEUSA-N 493.431 5.405 0 50 JKAA biogenic,in-vitro COc1ccccc1CN1CCC([C@@H](Cc2ccccc2Cl)N(C)C(=O)c2ccco2)CC1 14990828 AIBQAKRQKMMPLH-XMMPIXPASA-N 467.009 5.537 0 50 JKAA CCOc1cc(-c2nc3ccccc3s2)c(Br)cc1OCC(=O)NCc1ccccc1 16382801 DJEQHMIWNUEZDF-UHFFFAOYSA-N 497.414 5.820 0 50 JKAA CCOC(=O)c1c(NC(=S)N2CCC(Cc3ccccc3)CC2)sc2c1CCCCCC2 20168457 HCCCFLHKCJDKCL-UHFFFAOYSA-N 470.704 6.235 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccccc1)O2 36372523 LXIOLTDXJFCNKD-UNMCSNQZSA-N 474.185 6.998 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 37538785 ZZTYPLSBNNGEIS-SRJBHCHUSA-N 472.710 6.204 0 50 JKAA biogenic,in-vitro Brc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(Br)cc21 67176032 OZZSXAWYZYTWQD-UHFFFAOYSA-N 474.195 7.555 0 50 JKAA in-vitro COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2ON1c1ccccc1 226984384 HEBPGXFSRJKKIQ-BHDDXSALSA-N 469.324 5.053 0 50 JKAA O=C(Nc1ccccc1-c1ccccc1)c1ccnc(-c2ncc(C(F)(F)F)cc2Cl)n1 263639793 IZNARFAKMXLPCN-UHFFFAOYSA-N 454.839 6.130 0 50 JKAA CN(C)C(=O)CSCC(=O)Nc1nc(-c2ccccc2Cl)c(-c2ccccc2Cl)s1 483156584 KYNMABJRMUAVFU-UHFFFAOYSA-N 480.442 5.544 0 50 JKAA CC1(C)CCC(CC(=O)N2CCC[C@@H](C3CCN(c4ccnc(C5CCC5)n4)CC3)C2)CC1 1875337294 WDSAEKQOGWFZGG-XMMPIXPASA-N 452.687 5.806 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cc5cc(C)c(Cl)cc5[nH]4)cc3)sc2c1 1875352394 FMJSBCDVPXFURL-UHFFFAOYSA-N 489.984 6.510 0 50 JKAA CC(C)=CCC/C(C(=O)O)=C1\CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@]3(C)CC[C@H](O)[C@H](C)[C@@H]3C[C@@H](O)[C@]12C 2332918495 VYHHOMDLVBXTJZ-FRHRPWOCSA-N 474.682 5.095 0 50 JKAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3N2)c1 883987 LBYMIGBDRBYDEB-ZWKOTPCHSA-N 450.848 5.458 0 50 JKAA CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 942851 YSLQGMCBHFDPRO-UHFFFAOYSA-N 496.633 5.009 0 50 JKAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@@H]12 1091397 YAOQJIUVIACUQV-PGAZUGQPSA-N 472.382 5.718 0 50 JKAA O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 1176305 BPHQGNVSCHGQKN-UHFFFAOYSA-N 462.303 5.252 0 50 JKAA Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(Br)cc3)c2)c1 1196082 RTRLTMCOWAJHLD-UHFFFAOYSA-N 479.783 5.464 0 50 JKAA COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc(OC)c1OCc1ccccc1Cl 2061423 REWPXKDUZLWTQI-JMIUGGIZSA-N 467.880 5.420 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 2088121 POJYDZDLQUIASL-CABCVRRESA-N 488.819 6.468 0 50 JKAA CC(C)CCSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 2267604 RIUSRJSDGZTEOR-QFIPXVFZSA-N 480.718 6.937 0 50 JKAA biogenic Cc1ccc(-c2cc(C(=O)Nc3nc(-c4cccc(Cl)c4)c(C)s3)c3ccccc3n2)o1 2744089 VNGCCSFDEWPKQM-UHFFFAOYSA-N 459.958 7.141 0 50 JKAA CC(C)c1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4nnc(S)n4Cc4ccccc4)cc3N2)cc1 2791417 LDHJFHWIPUJWCE-PZJWPPBQSA-N 498.578 6.262 0 50 JKAA COc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)c(OC)c1 2809045 QEXYNGHCXGSRIT-UHFFFAOYSA-N 465.406 5.681 0 50 JKAA CCOc1cc(CNc2cc(C)ccc2C)cc(Br)c1OCC(=O)Nc1ccccc1 2851041 VKLWXPMRPAEHJU-UHFFFAOYSA-N 483.406 6.094 0 50 JKAA O=C(Nc1cc(Br)ccc1O)c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 2879528 QGXCCVKYYBLXSP-DOMZBBRYSA-N 487.301 5.325 0 50 JKAA Cc1cc2c(cc1C)N(S(=O)(=O)c1ccc(Cl)cc1)C(C)(C)c1ssc(=S)c1-2 2931613 AOLDKPJKDMHJRW-UHFFFAOYSA-N 468.090 6.920 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4OC)ccc3o2)cc1Cl 2982513 ITJBGSWAJWQQBM-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA O=C(N[C@H](NC(=S)Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl)c1ccccc1 3130894 IXPKOPQQQQAGHH-CQSZACIVSA-N 470.731 5.118 0 50 JKAA O=C1CS[C@@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1cccc(C(F)(F)F)c1 8594874 DBNDEUWOLYSYEM-QHCPKHFHSA-N 472.463 5.324 0 50 JKAA C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2ccc(NC(=O)COc3ccccc3)cc2s1 8673837 JQSLHCBQDIRGSP-QGZVFWFLSA-N 489.622 5.384 0 50 JKAA CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(C(c3ccccc3)c3ccccc3)n2C)cc1 9614270 WGIBHWGSPYLPIV-IBGZPJMESA-N 472.614 5.513 0 50 JKAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2ccccc2F)C1 12150146 WRNZSXLXMIAINJ-HXUWFJFHSA-N 490.575 5.149 0 50 JKAA COc1cc(OC)c(OC)cc1CNc1nc(C)c(-c2ccn(CCCc3cccc(C)n3)n2)s1 12453854 UJXUJIRATPBCPM-UHFFFAOYSA-N 493.633 5.289 0 50 JKAA CCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1[C@@]21OC(=O)c2ccccc21 13301948 WQFYAGVHZYFXDO-HKBQPEDESA-N 476.576 7.153 0 50 JKAA in-vitro COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCc3cc4ccccc4s3)cc12 14538981 BTMHCERNFICTOD-UHFFFAOYSA-N 494.617 5.281 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3cccs3)cnc2n1CC(C)C 14746390 KQRKQCOESDTCHB-UHFFFAOYSA-N 476.602 5.334 0 50 JKAA CCn1nc(C)c(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1C 15000276 KPOFVCXJQZDNBT-VWLOTQADSA-N 482.669 5.316 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 16347389 QRDPXVKEUGVCIX-UHFFFAOYSA-N 456.178 5.013 0 50 JKAA O=C(Nc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)c1ccccc1 16393460 ZRBXXSYUSCTTFE-UHFFFAOYSA-N 475.592 5.486 0 50 JKAA N=c1n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2n1Cc1ccc(Cl)cc1 19733006 YLKODXWHCDOBGB-UHFFFAOYSA-N 451.957 6.174 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccccc1)O2 19880518 LXIOLTDXJFCNKD-IRLDBZIGSA-N 474.185 6.998 0 50 JKAA Cc1sc(NC(=O)CC2(CC(=O)O)CCCC2)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 20293979 VAGUCKUSAIPEQI-UHFFFAOYSA-N 456.608 5.484 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)NC3CCN(Cc4ccccc4)CC3)cc(-c3ccccn3)nc12 20295530 LJAAGFHNENKLCW-UHFFFAOYSA-N 471.004 5.653 0 50 JKAA COC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 20395044 XASCAWRZQVFJSP-MOPGFXCFSA-N 455.576 5.513 0 50 JKAA Cc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 36352131 PISIQPVCUCUMJY-GGAORHGYSA-N 453.767 6.653 0 50 JKAA Cc1cc(=N)c2ccccc2n1CCCCCCCCCCn1c(C)cc(=N)c2ccccc21 100090021 PCSWXVJAIHCTMO-UHFFFAOYSA-N 454.662 6.993 0 50 JKAA world CCOc1cc(-c2nc([C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3)no2)cc(OCC)c1OCC 169755236 RTXPHSFYKDGDJH-OAHLLOKOSA-N 489.931 5.246 0 50 JKAA Cc1ccc(-c2ccc(OC(=O)c3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c3)c(C)c2)cc1 239174034 PDXRVMBIJVEXJQ-XSAAJHIVSA-N 489.571 5.747 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc2c(c1)OCO2 239412460 SSDWZRQHJNXSIH-OUOPNMCNSA-N 473.550 5.553 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@@]3(O)CC[C@@]2(O)C1 257349206 MMQIUJJMCPBCPT-WCSDQGNISA-N 474.726 6.291 0 50 JKAA O=C(/C=C/c1cccs1)N(Cc1cccnc1)Cc1cccc(OCc2ccc3c(c2)OCO3)c1 299762376 VRELBTLUBHEJHC-PKNBQFBNSA-N 484.577 5.693 0 50 JKAA O=C(Cc1ccc(NC(=O)c2cc3cccc(C(F)(F)F)c3nc2O)cc1)Nc1ccccc1F 1875279433 FIADCHQUDGCFGN-UHFFFAOYSA-N 483.421 5.532 0 50 JKAA COc1cccc(OC)c1C(=O)NCc1ccc([C@@H](C)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1875303652 HEMZTTREHPMIRS-OAQYLSRUSA-N 494.591 5.792 0 50 JKAA COc1ccc(C(=O)NCc2ccc(CNC(=O)c3ccc(-c4ccccc4)cc3)cc2F)cc1OC 1875303772 MGRXEEAYYLGRKV-UHFFFAOYSA-N 498.554 5.370 0 50 JKAA Cc1cnc(N2CCC([C@H](C)NC(=O)CC(C3CCC3)C3CCC3)CC2)nc1SC(C)C 1875337823 GWKVLJWRKMHPFT-IBGZPJMESA-N 458.716 5.613 0 50 JKAA Cc1cc(C)c(-c2csc(NC(=O)CN3C[C@@H](CNC(=O)OC(C)(C)C)CC34CCC4)n2)cc1C 1875352538 KPSDTGZGEBKAJH-HXUWFJFHSA-N 498.693 5.443 0 50 JKAA COc1ccc(-c2cc(NC(=O)c3cc(-c4cc(Cl)cc(C(F)(F)F)c4)no3)ncn2)cc1 1875356134 GVJKNQNXPMGCGC-UHFFFAOYSA-N 474.826 5.732 0 50 JKAA COC(=O)c1cccc(-c2nc(COC(=O)Cc3cc(Cl)cc4ccccc34)cs2)c1 2325852930 YSCYRTZVUXAAPU-UHFFFAOYSA-N 451.931 5.689 0 50 JKAA Cc1nn(Cc2ccccc2)c(C)c1[C@H]1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O 2325853312 LDAKZBPULLCQRQ-UGMUEJTRSA-N 494.639 5.814 0 50 JKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 651627 YNVRQSJGDISEKX-UHFFFAOYSA-N 461.399 6.033 0 50 JKAA CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 682092 JXNNIIDWZGZKRH-UHFFFAOYSA-N 471.888 5.614 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccc(Cl)cc2)cc1 1307490 WKGWSDUJKVTJHY-UHFFFAOYSA-N 492.988 5.398 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 1828050 LBGATFOARNSYGN-UHFFFAOYSA-N 485.396 5.981 0 50 JKAA COc1ccccc1-n1c(SCc2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 2291914 XRAORSULDWBEAC-UHFFFAOYSA-N 464.612 5.599 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(COc3cccc(Cl)c3Cl)c2)cc1 2760385 KVKJJCBXMTUEMA-UHFFFAOYSA-N 474.340 6.010 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3cccs3)n2)sc2c1CCCC2 2790962 ZOGJKSYMVRGKCJ-UHFFFAOYSA-N 459.618 5.053 0 50 JKAA CCOC(=O)c1sc(C)c2c1N[C@H](c1ccc(Br)cc1)N(Cc1ccccc1)C2=O 2817313 AWJDKEOCTBVTFP-NRFANRHFSA-N 485.403 5.762 0 50 JKAA O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)Nc1ccc(Oc2ccccc2)cc1 2876142 QUWZMXSPGOELRS-UHFFFAOYSA-N 492.528 5.436 0 50 JKAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2C)c1 2881561 FHIFTHJXOBNRRF-UHFFFAOYSA-N 485.824 5.702 0 50 JKAA O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1)c1sc2ccccc2c1Cl 2902315 WMOXUYXXDXGPRA-UHFFFAOYSA-N 497.428 7.927 0 50 JKAA CCc1ccc(-c2cn(-c3ccccc3)/c(=N\CC(=O)[C@H](c3ccccc3)N(C)C)s2)cc1 4530945 NSPYLPJHAKSARN-PBWKAQAQSA-N 455.627 5.541 0 50 JKAA COc1cc(OC)c(NC(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)cc1Cl 8594813 SUIMFSUGTUQEQQ-UHFFFAOYSA-N 479.964 5.531 0 50 JKAA COc1ccc(C(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)n2-c2ccccc2)cc1 9359236 MAXMOUKPKQQWQW-UHFFFAOYSA-N 459.615 5.719 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(F)c2)CC1 11910674 QHFNXOOFTQRHQO-DEOSSOPVSA-N 454.586 5.622 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc(F)c2F)CC1 12050784 WEVPGKHTEHJNCK-QHCPKHFHSA-N 454.586 5.622 0 50 JKAA O=C(N[C@@H]1c2ccccc2C2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)[C@H]1O)c1ccccc1 12097623 QEWJNKDDAGOTNV-RPBOFIJWSA-N 480.530 5.085 0 50 JKAA COc1ccccc1/C=C/CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1ccsc1)[C@@H]2OC 12244345 DAKJZVIBNOUFJW-BVBPIHDZSA-N 488.653 5.303 0 50 JKAA COc1cccc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)c1 12371563 QKEWIOHMTXZBIB-HSZRJFAPSA-N 494.776 6.251 0 50 JKAA Cc1ccccc1CCN1CCC(CN(C(=O)CCc2c(C)noc2C)C2CCCC2)CC1 12587571 BVXKAJJFDLVYCD-UHFFFAOYSA-N 451.655 5.258 0 50 JKAA CSc1ccccc1C(=O)NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1 14988581 XOIRYKLQOFNYAU-UHFFFAOYSA-N 482.531 5.913 0 50 JKAA O=c1/c(=C/c2cc(Cl)cc(Cl)c2OCCCOc2ccccc2)sc2nc3ccccc3n12 15856221 BARZAHYRWNWHQQ-HMAPJEAMSA-N 497.403 5.612 0 50 JKAA CCOC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@@H]1CC(C)=C(C)C[C@@H]1C(=O)O 17143407 HBRNVJPGPIDHOC-QRQLOZEOSA-N 455.576 5.462 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CC[C@H](C(C)(C)C)C2 20190253 KLXWKTIAJHZXGD-INIZCTEOSA-N 480.634 5.536 0 50 JKAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3ccc(OC(F)F)cc3)cc(C(F)(F)F)c12 20603794 INLNLRJZQKRUID-UHFFFAOYSA-N 457.424 5.856 0 50 JKAA COc1ccc([C@@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5ccco5)c4c3N2)c(OC)c1C 20608393 IRYDNWSSIGXVGL-FQEVSTJZSA-N 489.475 5.755 0 50 JKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)cc2OC)c1 25582020 WXHJGGUGWWLJGP-RCZVLFRGSA-N 495.373 5.717 0 50 JKAA Cl/C=C/C(NC(/C=C/Cl)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 25694512 NKQGTCSBCBMXEE-MBALSZOMSA-N 470.443 7.969 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 25783249 VCDPHDTVUJXJME-RBBKRZOGSA-N 482.169 7.682 0 50 JKAA CCCOc1cc(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)ccc1Br 170615068 RHDYWUXMWWOISM-UHFFFAOYSA-N 456.745 5.207 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(F)cc3)C2)c1 170615647 QGTUWLHLOCDPOT-IBGZPJMESA-N 473.298 5.190 0 50 JKAA COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br 220959067 DFQKOFMDVSNGFW-UHFFFAOYSA-N 497.414 6.369 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 257358446 UMRPOGLIBDXFNK-OFYHDVIGSA-N 468.766 8.740 0 50 JKAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)c(OC)c1OC 409414166 QAPJGIXRNRUPRW-JOCHJYFZSA-N 475.545 5.098 0 50 JKAA Cc1ccccc1[C@@H]1CCN(c2nnc(-c3nnc(O)c4ccccc34)n2Cc2cccc(F)c2)C1 1875322370 QIGSDCAEBMOPCL-HXUWFJFHSA-N 480.547 5.084 0 50 JKAA Cc1oc(-c2ccccc2Cl)cc1C(=O)N1CCCCN[C@H](c2ccccc2)CC(=O)NCCC1 2356160133 FFPXJIHWMAFULC-VWLOTQADSA-N 494.035 5.372 0 50 JKAA CCOc1ccc(CC(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1OCC 720406 YEFOWRFPDMPELT-UHFFFAOYSA-N 461.489 5.782 0 50 JKAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(Cl)cc2Cl)cc1 1058360 RPJDEIPSCLHMFX-VWLOTQADSA-N 465.380 6.661 0 50 JKAA biogenic COc1ccc(CCNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1OC 1117344 RLGQOOFFXNAECN-UHFFFAOYSA-N 452.963 5.606 0 50 JKAA CC(C)C(NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1)C(C)C 1188045 MKZTZTXZZDHQEL-UHFFFAOYSA-N 464.631 5.493 0 50 JKAA COc1ccc(NC(=S)N[C@@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 1232973 CGZYSFJNMHJWLW-HXUWFJFHSA-N 496.847 5.190 0 50 JKAA COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC 1490414 LFKQSJNCVRGFCC-UHFFFAOYSA-N 469.419 6.106 0 50 JKAA in-vitro CC1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(Br)cc4)nc(N)c23)CS1 1821836 UOEAOYNORLJULC-UHFFFAOYSA-N 495.493 5.335 0 50 JKAA CCCOc1ccc(C(=O)Nc2scc(-c3ccc(OCC)cc3)c2C(=O)OCC)cc1 2105441 RERJBYZCAAKQMA-UHFFFAOYSA-N 453.560 6.032 0 50 JKAA CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1cccc(Cl)c1Cl 2171978 VOMXOKXWEZGPGF-UHFFFAOYSA-N 457.357 6.134 0 50 JKAA COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2)c1 2192545 SGYGVGQYDSBATJ-UHFFFAOYSA-N 461.848 5.355 0 50 JKAA CCCOC(=O)c1cc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)ccc1Cl 2740301 RSPMCKJHFAGRTJ-UHFFFAOYSA-N 472.722 5.623 0 50 JKAA COc1ccc(OCCSCc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)cc1 2824420 ATUVLJRXRACTOS-UHFFFAOYSA-N 450.973 5.156 0 50 JKAA COc1cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc(OC)c1OCc1cccc(F)c1 2834823 FJDZHNWJQKIVLW-JMIUGGIZSA-N 467.880 5.420 0 50 JKAA COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1NC(=O)c1ccccc1Cl 2839696 ZNSSXQRGFRHETO-UHFFFAOYSA-N 456.929 6.520 0 50 JKAA C[C@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2876379 GZOYQFBXENMAIK-QGZVFWFLSA-N 475.035 5.426 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccccc2Cl)cc1)c1cccc(OCc2ccccc2)c1 2972498 MGTVNCCRLQADON-UHFFFAOYSA-N 456.929 6.424 0 50 JKAA Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 2979028 RPCAUQWPGZGLHL-UHFFFAOYSA-N 497.831 5.467 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1Cl 2982601 APEIXDHRZQNPDT-UHFFFAOYSA-N 465.962 5.900 0 50 JKAA C[C@@H]1CCCN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@@H](C(C)(C)C)C3)C1 2983928 GHPFYFUTQLSBIV-IAGOWNOFSA-N 456.627 6.163 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 2994718 KFLFUXGVDGNLPJ-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2cccc(C(F)(F)F)c2)c(OC)c1 4011981 RXQFJKIJMGIRGA-QFIPXVFZSA-N 460.883 6.732 0 50 JKAA Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)c4nsc5ccccc45)cc3)C[C@H]2C)c1 8599485 RXZKBPWHJOZMLZ-LJQANCHMSA-N 470.598 5.208 0 50 JKAA aggregator Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3cc(C)nc4ccc(C)cc34)C2)c1 11814202 GTAXKIBDLXJIDS-HSZRJFAPSA-N 450.586 5.945 0 50 JKAA Cc1cccc2c(Nc3ccc4c(c3)OCO4)nc(CN3CCC([C@H](O)c4cccs4)CC3)nc12 11996414 BTJCKMXYYJTKLV-SANMLTNESA-N 488.613 5.418 0 50 JKAA Cc1ccc(C(=O)N2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3cccnc3)CC2)cc1C 12041041 JSZSJBJFOLIZFN-HHHXNRCGSA-N 491.582 5.212 0 50 JKAA COc1ccc(S[C@@H]2C[C@@H](C(=O)Nc3ccc4sc(C)nc4c3)N(Cc3ccsc3)C2)cc1 12056971 GXJKSPQUKLCKLD-GGAORHGYSA-N 495.695 6.049 0 50 JKAA COc1cccc(-n2c(CNC(=O)CCc3ccc(C)cc3)nnc2SCCc2ccccc2)c1 12151928 QHHFUHSHBGITEM-UHFFFAOYSA-N 486.641 5.168 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2c(F)ccc(F)c2F)CC1 12206461 FMPMJVGRKQLTKW-HHHXNRCGSA-N 493.573 5.627 0 50 JKAA CC1(C)C[C@@H](NC(=O)Nc2cccc(Cl)c2)C[C@@](C)(CNC(=O)Nc2cccc(Cl)c2)C1 12384369 WOHPXMHUWXPGEG-HYBUGGRVSA-N 477.436 6.522 0 50 JKAA CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Br)cc3)o2)CC1 12843060 KOQZDLYVGMSYCX-UHFFFAOYSA-N 482.378 5.020 0 50 JKAA Cc1ccsc1C(=O)NCCCOc1cccc(CN2CCN(c3cccc(C)c3C)CC2)c1 14973881 WJWWFOPJJWBOSZ-UHFFFAOYSA-N 477.674 5.194 0 50 JKAA CC[C@@H](COC)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 14976115 FVGYKLBZZDKXAN-LAUBAEHRSA-N 489.062 5.405 0 50 JKAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN([C@H](C)CCc2c[nH]c3ccccc23)CC1 14989739 XABFNTDFEFFLKN-LYZGTLIUSA-N 479.640 5.056 0 50 JKAA CC1=C(C(=O)NCc2ccccc2)[C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC(=S)N1 16361884 XRPBZFHUEYWHRA-JOCHJYFZSA-N 465.663 5.096 0 50 JKAA O=c1[nH]c(=S)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 20070488 KZZPMJCLRGTFGA-UHFFFAOYSA-N 470.398 5.087 0 50 JKAA Cc1cc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C(C)C)cs1 20352934 FOGBSELBHHAADB-UHFFFAOYSA-N 474.961 6.299 0 50 JKAA CCCN1CCC2(CC1)Oc1c(Cl)cc(Cl)cc1[C@@H]1CC(c3ccc4ccccc4c3)=NN12 25578365 CKVYSNFCVIVVSY-VWLOTQADSA-N 480.439 6.892 0 50 JKAA CCc1c(Cl)nc(OCc2ccccc2)c(C(=O)OCc2ccccc2)c1OCc1ccccc1 169748457 IINBAFXWKBIVKR-UHFFFAOYSA-N 487.983 6.812 0 50 JKAA CCCC[C@H](CC)C(=O)OC[C@@H](COC(=O)[C@H](CC)CCCC)OC(=O)[C@H](CC)CCCC 238808855 DGSZGZSCHSQXFV-UEQSERJNSA-N 470.691 6.634 0 50 JKAA in-vitro Cc1cc2oc(=O)c(CC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(C)c2c2occ(-c3ccccc3)c12 252695130 VLDWDGLLVZSXND-KESTWPANSA-N 487.552 5.373 0 50 JKAA biogenic COc1cccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 328599447 SAPOOLVTRRUYGV-QHCPKHFHSA-N 471.944 5.897 0 50 JKAA O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccc(Br)cc1 1857799367 YUGAPQUHKFLYMX-IBGZPJMESA-N 453.767 6.146 0 50 JKAA O=C(Nc1ccc(-n2cnc3ccccc32)nc1)c1ccc(COc2cccc(Br)c2)o1 1875353554 XLAMYDZCKNZCCC-UHFFFAOYSA-N 489.329 5.607 0 50 JKAA Cc1c(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C 783486 YQNRHBTWWMSLNX-UHFFFAOYSA-N 468.944 5.605 0 50 JKAA COc1cc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)c(OC)cc1Cl 866667 QPTSRKZNBXZTDK-DYVFJYSZSA-N 486.903 5.528 0 50 JKAA CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 1058285 OVFQHIZVBFNOHO-CYBMUJFWSA-N 465.406 5.397 0 50 JKAA O=C1c2ccccc2CC[C@@H]1[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 1069933 LWPADFJPLJHZNJ-UQBPGWFLSA-N 452.337 5.173 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 1150872 NBVHIMLDFXRJAU-UHFFFAOYSA-N 497.831 5.785 0 50 JKAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 1179160 WIWJMGQERNQXAW-UHFFFAOYSA-N 483.804 5.476 0 50 JKAA Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1 2379904 FCBJSJFGUUJBQE-UHFFFAOYSA-N 479.403 5.736 0 50 JKAA CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccncc1 2383111 JKKRCMXSNDCWIA-UHFFFAOYSA-N 456.575 5.219 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1 2828372 XALJSJOVYKLHDA-UHFFFAOYSA-N 453.523 5.783 0 50 JKAA CCC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2Cl)CC1 2879857 YHNKWEMFXXGTBO-UHFFFAOYSA-N 462.402 5.519 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1c(C)nn(-c3ccccc3)c1Cl)Nc1ccccc1-2 2913839 LOBTULCGEXGORR-NRFANRHFSA-N 464.982 5.691 0 50 JKAA COc1ccc(C(C)=O)cc1CSc1nc(NCc2ccc(Cl)cc2)c2ccccc2n1 2933052 XHWLTMJDGAEFRN-UHFFFAOYSA-N 463.990 6.399 0 50 JKAA O=c1[nH]c(-c2cc(Br)ccc2OCCOc2ccccc2)nc2sc3c(c12)CCCC3 2984055 ZGBAADBYEXWBNX-UHFFFAOYSA-N 497.414 5.751 0 50 JKAA Brc1ccc(-c2csc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)n2)cc1 3997409 OMCNIQLRTIMPLU-QHCPKHFHSA-N 460.400 6.928 0 50 JKAA O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2cccc(Br)c2)cc1 6974506 AISHJBJGZWTYEY-JAIQZWGSSA-N 466.262 5.152 0 50 JKAA O=C(Nc1ccc2nc(SCCOc3ccccc3)sc2c1)c1ccc2c(c1)OCO2 8830923 BCOPJVUCSHQBAM-UHFFFAOYSA-N 450.541 5.448 0 50 JKAA N=C1S/C(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=O)N1c1ccc(OC(F)(F)F)cc1 8867429 GFXWQBNTGDCNKV-JAIBUCDISA-N 499.297 7.208 0 50 JKAA COc1cc(CN2CCC(C(=O)NC3CCCCCC3)CC2)ccc1OCc1ccccc1 9434726 IGWHALLWXOXCAU-UHFFFAOYSA-N 450.623 5.325 0 50 JKAA CN(CC12CC3CC(CC(C3)C1)C2)[C@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 11871564 OTXHGPNDXGZJDS-IMBGCFGXSA-N 459.030 5.098 0 50 JKAA O=C(c1ccco1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(C/C=C/c2ccccc2)CC1 12192412 KSRIKUKNOFXISI-OWNNABMUSA-N 454.614 5.921 0 50 JKAA COc1ccccc1CCC(=O)NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1 12245885 VACYQJOUGVYKRB-UHFFFAOYSA-N 482.625 5.336 0 50 JKAA O=C(Cc1ccsc1)N1CCOc2c(O)cc(-c3cccc4c3Oc3ccccc3S4)cc2C1 12330578 BHLMZZKDDYGQOG-UHFFFAOYSA-N 487.602 6.341 0 50 JKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2 16247341 ZXAFYYYPWGMDEC-CSKARUKUSA-N 486.424 5.911 0 50 JKAA O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1cc(Cl)ccc1Cl 16386010 PYEDNMMKCHNMKH-UHFFFAOYSA-N 452.124 7.361 0 50 JKAA Cc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccccc5C)c4)c3N2)cc1 18195274 HJQWEGPDNVONRH-GOTSBHOMSA-N 476.531 5.360 0 50 JKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)c(C)c3)nc21 20603313 RWPLGVRZEFHWIG-UHFFFAOYSA-N 457.477 5.755 0 50 JKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2)cc1Br 25784030 FZLADBLCBOTVEX-ZEQRLZLVSA-N 487.357 5.262 0 50 JKAA CC(C)C(=O)[C@H](C(=O)Nc1ccccc1)C(c1ccccc1)[C@@H](C(=O)Nc1ccccc1)C(=O)C(C)C 44126674 HWBQMMUDZRXCAC-KAYWLYCHSA-N 498.623 5.730 0 50 JKAA COC(=O)c1sc2nc(CN(C)Cc3ccsc3)ccc2c1NC(=O)c1ccc(C)cc1C 55167211 FLVQTFVKXKHBBX-UHFFFAOYSA-N 479.627 5.646 0 50 JKAA O=C1Nc2ccc(Br)cc2[C@]12Oc1ccc(Cl)cc1[C@@H]1CC(c3ccco3)=NN12 100729564 FMDWZUMVTLZOKW-UWJYYQICSA-N 470.710 5.044 0 50 JKAA Cc1cccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 170618373 ZGQNFWHBBHPDQP-HHHXNRCGSA-N 492.579 5.780 0 50 JKAA C[C@H](CCC(=O)NCCC1=CCCCC1)[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 206183470 LJUXDQVJXWJXEQ-SSCBOFOKSA-N 499.780 6.400 0 50 JKAA O=C(c1ccc(Br)cc1)[C@@H]1[C@@H](c2ccccc2)[C@]12C(=O)c1cccc3cccc2c13 247951100 SONHMVPVNIZQRC-DXBVXKBHSA-N 453.335 6.333 0 50 JKAA C/C(Cl)=C\C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 409414466 WLTCHRVAPMUZPR-ZCGRMVSFSA-N 489.184 9.082 0 50 JKAA C[C@H]1[C@H](C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)C[C@H]2C[C@H]1C2(C)C 585681227 BRPMVSMSRVAMSH-QOTGBRPGSA-N 458.669 8.293 0 50 JKAA O=C(NCc1ccc(OCCOc2ccc(Cl)cc2)cc1)c1cc(-c2ccccc2F)no1 1875352124 UTAJZULSASFJGN-UHFFFAOYSA-N 466.896 5.522 0 50 JKAA NCc1ccccc1-c1ccc(C(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)cc1 1875352162 VXGUUQIHZRGVRM-UHFFFAOYSA-N 450.542 5.386 0 50 JKAA C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)Nc4cccc(-c5ccc(F)c(F)c5)c4)cn1c23 1875358397 UYWNSCRUIIDWHI-LBPRGKRZSA-N 468.406 5.431 0 50 JKAA Cc1cc2occ(CC(=O)N3CCCCN[C@@H](c4ccccc4)CC(=O)NCCC3)c2c(C)c1Cl 2356161034 CUUAWAJIYRHABS-HSZRJFAPSA-N 496.051 5.095 0 50 JKAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(-c2ccc(F)cc2)o1 684499 CWOKUMKMNQUUGQ-HSZRJFAPSA-N 462.506 5.494 0 50 JKAA CCOc1ccccc1-c1cc(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c2ccccc2n1 1002489 AKVYMPJPABPSOX-UHFFFAOYSA-N 484.508 5.126 0 50 JKAA COc1cc(NC(=O)c2cccc(OCc3ccccc3)c2)ccc1NC(=O)c1ccccc1Cl 1140919 OYSFVHNWCAUZNI-UHFFFAOYSA-N 486.955 6.432 0 50 JKAA COc1cc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)ccc1OCc1ccc(Cl)cc1 1143818 MQLVRLDBVLCCOQ-UHFFFAOYSA-N 499.954 6.692 0 50 JKAA Cc1cccc(OCc2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)o2)c1 1167899 YAGQIOQITRQFMP-UHFFFAOYSA-N 462.369 5.067 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(NC(=O)c2ccccc2)c1 1186680 PSDILQZMLNVFJL-JLHYYAGUSA-N 451.320 5.362 0 50 JKAA O=S(=O)(Nc1ccc(-c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1)c1cccs1 2685269 BTQQZPADEVGRQX-UHFFFAOYSA-N 476.626 5.078 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)nn(Cc5ccccc5)c4C)c3n2)cc1 2770309 IQAZGKZMIZYYHT-UHFFFAOYSA-N 486.526 5.756 0 50 JKAA O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCC2)c1sc2ccccc2c1Cl 2843388 XFFKUYACSQIGII-UHFFFAOYSA-N 481.042 6.330 0 50 JKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc(-c2ccccc2)cc1 2848052 FDOXALJLTKWEMU-UHFFFAOYSA-N 483.980 6.942 0 50 JKAA CCCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccc(OC)cc3)oc3ccccc23)n1 2890157 LVGUJWMKVLSMQE-UHFFFAOYSA-N 496.976 5.892 0 50 JKAA COc1cccc(/C=C/C2=NN(c3cccc(Cl)c3)[C@@H](c3cccc(OC)c3OC)C2)c1OC 4012046 DVBWUJNQWXFIDX-WOOPDLCSSA-N 478.976 6.395 0 50 JKAA COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2scnc2C)[C@@H]3c2ccc(OC)cc2)cc1 8455607 HGLNKNXKPDBIBR-DXQATHTMSA-N 473.598 5.906 0 50 JKAA aggregator CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccn2)n2nc(SCc3ccccc3F)nc2N1 8591650 WKHORTOBRSLVIA-QHCPKHFHSA-N 486.576 5.341 0 50 JKAA CC(C)[C@H]1O[C@H](c2cccc(NS(=O)(=O)c3ccc4oc5ccccc5c4c3)c2)OCC1(C)C 8846633 OOUBYIWGJMJZGH-CLJLJLNGSA-N 479.598 6.483 0 50 JKAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nc2ccccc2n1-c1ccccc1 8856548 VIXAARUGCWVACW-RDGATRHJSA-N 468.626 5.261 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c3ccccc3n(Cc3ccccc3)c12 8925900 ISKADSPKXIVJRA-UHFFFAOYSA-N 456.929 6.003 0 50 JKAA O=C(N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31)C12CC3CC(CC(C3)C1)C2 9353293 MUOCGNSFLHCBSS-SKLPNQTQSA-N 456.674 7.125 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)c2ccc(-c3ccco3)cc2)C1 12247427 WXDBBZSSTAXSKX-JOCHJYFZSA-N 470.598 5.752 0 50 JKAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NC3CCCCCC3)cnc2n1CCc1ccccn1 14742690 ULMDABGWEJVMHZ-UHFFFAOYSA-N 489.620 5.334 0 50 JKAA COc1ccccc1[C@H]1Cc2c(C(=O)NC3CCCC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 14961005 KPWOSFSBPVEBBW-XMMPIXPASA-N 495.044 5.870 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3cccs3)ccc2c1NC(=O)c1cccc(F)c1 14974101 UHMFBCAGFDSWKR-CQSZACIVSA-N 483.590 5.729 0 50 JKAA COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4cccc(-c5ccc(F)cc5)c4)CC[C@@H]32)cc1 15067350 GQZFSSHNMUNJMX-NAKRPHOHSA-N 486.587 5.197 0 50 JKAA Cc1c(Sc2nnc(-c3ccccc3)n2C2CCCCC2)c(=O)[nH]c2cc3c(cc12)OCO3 18123041 AEJBUZCBACRXEG-UHFFFAOYSA-N 460.559 5.480 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@]3(C)c2ccncc2)cc1 25576566 LQIGTMNUEBHJEP-GMAHTHKFSA-N 450.336 5.269 0 50 JKAA Cc1ccc(OC(=S)O[C@@H]2C[C@@H]3C=C[C@H]4C[C@@H](OC(=S)Oc5ccc(C)cc5)C2C34)cc1 43761928 ZPBXGQBEJXNORK-FSWOSASVSA-N 466.624 5.943 0 50 JKAA COc1ccccc1N1C(=S)N[C@H]2c3ccccc3O[C@@]1(C)[C@@H]2C(=O)Nc1ccc(Cl)cc1 169693075 DGFUQPASFYBDFS-HWBMXIPRSA-N 479.989 5.148 0 50 JKAA CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239229140 UTDUNZNSGCGVMQ-ROTFXOLVSA-N 484.596 5.158 0 50 JKAA CCc1ccc(S(=O)(=O)Nc2ccc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)cc2)cc1 263639974 QROXRLSWOHVFBO-UHFFFAOYSA-N 479.911 6.037 0 50 JKAA CCOC(=O)c1oc2cc(OCc3ccccc3)ccc2c(=O)c1-c1ccc(-c2ccccc2)cc1 1775964801 DLMHVPWIRLKBSP-UHFFFAOYSA-N 476.528 6.883 0 50 JKAA CC(=O)N[C@H](C)c1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)c3cccnc23)s1 2325852960 ZQFINGOPGGAJNI-OAHLLOKOSA-N 467.572 5.087 0 50 JKAA FC(F)(F)c1cccc(Nc2nc3nonc3nc2Nc2ccc(Br)cc2)c1 712301 BXWFTNARVOGONL-UHFFFAOYSA-N 451.206 5.281 0 50 JKAA Cc1ccc(-n2c(S)nnc2Cn2c(-c3ccccn3)nc3ccccc32)c(Br)c1 1068567 NUTZQXBDIYMDGX-UHFFFAOYSA-N 477.391 5.087 0 50 JKAA CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2CC)cc1 1127459 OWAUSHIIEPQRGZ-UHFFFAOYSA-N 499.851 6.130 0 50 JKAA O=C(Nc1ccccc1I)c1ccc(-c2ccc(Cl)cc2Cl)o1 1154994 PUJPEYPWOOHRKF-UHFFFAOYSA-N 458.082 6.110 0 50 JKAA CCc1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 1167111 MHQVPEAUTBYOGZ-UHFFFAOYSA-N 477.413 5.385 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(C)cc2)cc1 1170028 MKMOURFWFSCSJV-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 1196838 ZNHYICAXWYIFFF-UHFFFAOYSA-N 465.756 5.156 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3sc(C(=O)OC(C)C)c(C)c3C(N)=O)c3ccccc3n2)o1 2085493 RFUHKDVOFFIUQJ-UHFFFAOYSA-N 477.542 5.090 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2-c2ccc(Cl)cc2)cc1 2369101 QVGANIUHCQZWEG-UHFFFAOYSA-N 494.960 5.025 0 50 JKAA Cc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2887751 CAENZSPZMPBIHW-UHFFFAOYSA-N 471.022 5.914 0 50 JKAA O=C(N[C@H](c1ccccc1)c1ccccc1Cl)N[C@H](c1ccccc1)c1ccccc1Cl 2900850 RCYJLGRUFPHWRV-CLJLJLNGSA-N 461.392 7.172 0 50 JKAA COC(=O)c1ccccc1NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CC[C@H](C(C)(C)C)C2 2991108 PMNJTVXPBAZBIM-KRWDZBQOSA-N 491.613 5.585 0 50 JKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)CC3=CCCCC3)CC2)c1 12040376 GCFJJTIWCGAHSE-UHFFFAOYSA-N 452.602 6.111 0 50 JKAA COc1cccc(-c2ccnc(-n3ncc(C(=O)N(C)Cc4cccc5ncccc45)c3C3CC3)n2)c1 12049680 SFDFBLWKFGATHF-UHFFFAOYSA-N 490.567 5.036 0 50 JKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)c2c1 13321675 GFPPEBRTJPIYHP-UHFFFAOYSA-N 466.629 5.332 0 50 JKAA CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 13936375 HXWKJKCIOVSKSB-UHFFFAOYSA-N 469.632 5.648 0 50 JKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c12 13961181 SBGUVKFXTPZDGO-UHFFFAOYSA-N 470.882 6.531 0 50 JKAA CCC(=O)N(Cc1cc2ccc(SC)cc2nc1-c1ccc(Cl)cc1)C[C@H]1CCCO1 14996721 LKFLLFRVQMTOTB-OAQYLSRUSA-N 455.023 6.195 0 50 JKAA CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 15223678 UTNRQULJHYCXQO-KNWZFJHESA-N 496.006 6.446 0 50 JKAA Cc1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccc(C)cc2)cc1 15837560 BDDCNCMMJUUGIX-UHFFFAOYSA-N 478.415 6.289 0 50 JKAA CCCOC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)sc2c1CC[C@H](c1ccccc1)C2 17136226 USNGRHCTNMXYBY-MDNUFGMLSA-N 459.611 6.330 0 50 JKAA O=C(N[C@@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 19913008 ZWAFBAGOQKQLJM-OAQYLSRUSA-N 451.756 5.882 0 50 JKAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)C1 20569384 XQIZLYRQJHJAJS-GASCZTMLSA-N 471.570 5.181 0 50 JKAA Cn1cccc1C(=O)OCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 170105711 DLJBXOKKWNWFDD-NOPREWTQSA-N 465.600 5.128 0 50 JKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C 253609743 DESKMGPXRKEZPC-QGCPUESOSA-N 490.681 5.708 0 50 JKAA CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 257349160 MAIIZFGSYSUIIV-BYUJVWCGSA-N 456.755 8.596 0 50 JKAA O=C(NCc1ccc(C(F)(F)F)cc1Cl)c1cc(COc2ccc(Cl)cc2Cl)on1 1875329580 DNFOYDWOCDOZEZ-UHFFFAOYSA-N 479.669 6.163 0 50 JKAA CN(C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)[C@@H](c1ccc(Cl)cc1)c1cnccn1 1875346487 FKCDRCJFNKJWJS-QHCPKHFHSA-N 466.025 6.292 0 50 JKAA O=C([C@@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1)N1Cc2ccccc2[C@@H](c2cccs2)C1 1875347848 XWUSNTITPHLLND-VXKWHMMOSA-N 485.436 5.834 0 50 JKAA CC(=O)Nc1cnc(C)c(C(=O)N[C@@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)c1 2325825331 MVFAPSMCHAHIPE-QHCPKHFHSA-N 470.356 5.110 0 50 JKAA Cc1cccc(C(C)C)c1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 1058812 UBSLONZJAKKYRD-UHFFFAOYSA-N 463.814 5.483 0 50 JKAA Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n(-c2ccc(OC(F)(F)Cl)cc2)n1 1070790 MIUXZSDYUSNRSX-UHFFFAOYSA-N 461.683 6.299 0 50 JKAA Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1812093 ZNRWGTFPVUWZMZ-UHFFFAOYSA-N 465.018 5.834 0 50 JKAA Cc1ccc(NC(=S)c2c(-c3ccccc3)c3c4n(c(-c5ccc(C)cc5)nn24)CCCC3)cc1 2192661 OFHPOSZUSQVHGW-UHFFFAOYSA-N 476.649 7.211 0 50 JKAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O 2584026 WTLSDEYZKFJXFT-SANMLTNESA-N 473.569 5.741 0 50 JKAA biogenic,in-vitro COc1cc(-c2nnc(-c3nn4c(C(F)(F)F)cc(C)nc4c3Cl)o2)ccc1OC(F)F 2803926 QXRFGBLZTHDMQE-UHFFFAOYSA-N 475.761 5.037 0 50 JKAA COc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)ccc1OCc1cccc2ccccc12 2823729 VMPUPNFTHXSZNB-BUVRLJJBSA-N 453.469 5.911 0 50 JKAA Cc1cc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)ccc1Br 2978997 WPOFLXFTJRRYKB-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA O=c1/c(=C/c2cc(Cl)ccc2OCc2ccccc2Cl)sc2nc3ccccc3n12 8426059 SYANDIZXCWXRDM-MTJSOVHGSA-N 453.350 5.343 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1cccs1)O2 8441561 QVOSOVBNUAPCNF-ZJSXRUAMSA-N 451.378 7.450 0 50 JKAA Nc1c(C(=O)c2cccc(Br)c2)sc2nc(-c3ccccc3)c3c(c12)CCCC3 8986583 IRKPGTBMDAAOJB-UHFFFAOYSA-N 463.400 6.418 0 50 JKAA COc1ccccc1CCN[C@@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 12003503 ZKXFSIRKRSTKSJ-HXUWFJFHSA-N 494.060 5.052 0 50 JKAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N3CCC[C@H]3c3nccs3)c2n1Cc1ccccc1 12151398 WXEXSZHEUPDDCW-QHCPKHFHSA-N 487.629 5.421 0 50 JKAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccc(Cl)cc1 12555798 GACVOZURSZLQGX-QFIPXVFZSA-N 487.781 5.207 0 50 JKAA Cc1ccccc1-c1ccc(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 14879312 RFAIKTJOUXPGMB-DEOSSOPVSA-N 493.655 5.122 0 50 JKAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN(Cc2ccco2)C(=O)C(C)C)c1 14881495 CPKUIUMXHNKAKB-UHFFFAOYSA-N 460.599 6.410 0 50 JKAA O=C(c1cccnc1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 14954533 SFDRGJUCFVUNKN-MUUNZHRXSA-N 483.656 5.468 0 50 JKAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 14988797 OPCGUJCLNZVKQI-MUUNZHRXSA-N 488.603 5.061 0 50 JKAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 15769012 PFBGFKORKCNBCW-UHFFFAOYSA-N 468.884 5.193 0 50 JKAA O=c1c2cc(I)ccc2nc(/C=C/c2ccccn2)n1-c1cccc(Cl)c1 16383278 UACJHWLXKJIFNN-CSKARUKUSA-N 485.712 5.209 0 50 JKAA COc1ccc(C(=O)N(Cc2cc3ccc(SC)cc3nc2N2CCCC2)C[C@H]2CCCO2)cc1 19113172 BAVSLZVSAZJYCN-XMMPIXPASA-N 491.657 5.387 0 50 JKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20615565 BKTQSYNJZVQFEG-UHFFFAOYSA-N 458.267 5.864 0 50 JKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 55529360 JMFYTKWLWCYAGP-UHFFFAOYSA-N 452.023 5.393 0 50 JKAA CCCC[Sn](CCCC)(CCCC)C1=CCN(C(=O)OC(C)(C)C)CC1 169822324 DFXDFQGKKJGPND-UHFFFAOYSA-N 472.302 6.942 0 50 JKAA O=C(Oc1ccc(OCc2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239305890 GEBAEBDHDKYYIA-FZFXNXQRSA-N 491.543 5.042 0 50 JKAA O=C1C[C@H](c2cccc3cccnc23)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253409974 MSECJNBQFJOWEM-GOSISDBHSA-N 469.880 5.808 0 50 JKAA biogenic CCOC(=O)c1ccc(NC(=O)N2CCC3(CC2)N=C(SC)C(c2ccc(Cl)cc2)=N3)cc1 263618187 RSDUIEMTCFCXAX-UHFFFAOYSA-N 485.009 5.105 0 50 JKAA Cc1cc(C)c(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)c(C)c1 1857799525 IJWSZTQUNJKDCP-UHFFFAOYSA-N 491.591 6.118 0 50 JKAA O[C@H](CNc1ccc2ccn(Cc3ccccc3Cl)c2c1)Cn1c2ccccc2c2ccccc21 1875353125 XFSXROQASUPBMI-XMMPIXPASA-N 480.011 6.924 0 50 JKAA Cc1cccc(/C=C/c2cc(C(=O)NC[C@H]3CN(C)C(C)(C)C3)c3cc(Br)ccc3n2)c1 2325855620 IGXSCFUATSXZED-MFUYTVRRSA-N 492.461 5.936 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccccc4C)c3)n2C)c(C)c1 694086 MIGNHVUMCZFRTH-UHFFFAOYSA-N 485.613 5.390 0 50 JKAA O=Cc1cn(-c2nc(-c3ccccc3)c3cc(Br)ccc3n2)nc1-c1ccccc1 755063 LFVCTCHAFWFRIZ-UHFFFAOYSA-N 455.315 5.725 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 825568 MRTKCAAFGWCLSU-UHFFFAOYSA-N 495.686 6.083 0 50 JKAA CCOc1ccc(NC(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1 980354 DNIOLSQHDXZCIX-UHFFFAOYSA-N 462.513 5.797 0 50 JKAA CCOC(=O)c1oc2cc(OC(=O)c3ccc(C)cc3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1 1123246 JUEPIMJQHQDENY-UHFFFAOYSA-N 488.492 5.182 0 50 JKAA biogenic CC[C@]1(C)Cc2c(sc3nc(SCC(=O)c4ccc(Br)cc4)nc(N)c23)CO1 1149644 QIGZGZMTSMIQOX-HXUWFJFHSA-N 478.437 5.252 0 50 JKAA COc1ccc(CCCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)cc1 1156763 SUFVJZNEDYQIRK-UHFFFAOYSA-N 466.588 5.108 0 50 JKAA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccccc1Br 1170248 DJWCBSBCGQWSMY-UHFFFAOYSA-N 468.332 5.090 0 50 JKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1cccc2ccccc12 1854541 BNMVLMFISAZTFG-UHFFFAOYSA-N 457.942 6.428 0 50 JKAA O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1cccc2c(Br)cccc12 2052092 GZYZFPLSGBXKAL-UHFFFAOYSA-N 453.283 5.748 0 50 JKAA CCCC(=O)NC(=S)Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12 2158763 XBVYUHHPUNKOSL-UHFFFAOYSA-N 464.641 6.123 0 50 JKAA CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1 2437721 BUQXQMPAKLONNS-UHFFFAOYSA-N 465.966 5.112 0 50 JKAA CC(C)(C)c1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)cc1 2800605 BNOURGLMOPJFAA-UHFFFAOYSA-N 464.529 5.600 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 2848216 ARILILKNLVMPPI-UHFFFAOYSA-N 472.557 5.028 0 50 JKAA Cc1ccc(SCCNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 2979453 HQEIHCWPACTTIJ-UHFFFAOYSA-N 489.062 5.061 0 50 JKAA Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)ccc3Cl)oc2c1 2985306 SJNBIVJIQHFYHA-UHFFFAOYSA-N 479.989 6.371 0 50 JKAA O=C(N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccccc1Cl 3142372 UUBBNJMGZJGZRC-GOSISDBHSA-N 487.239 5.906 0 50 JKAA Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3cccs3)=NN2C(=O)CCCC(=O)O)cc1 4645962 TYTPLVSEPJBTMP-XMMPIXPASA-N 498.608 5.842 0 50 JKAA COc1cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)ccc1OCc1ccc(Cl)cc1 6181336 ATYKKNGDJOSBJE-UHFFFAOYSA-N 485.927 6.383 0 50 JKAA CCOc1ccc2nc(N3CCC(C(=O)N[C@@H](c4ccncc4)c4ccccc4C)CC3)nc(C)c2c1 11790648 BSQTYTGYXUCLJH-NDEPHWFRSA-N 495.627 5.163 0 50 JKAA CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2cc1OC(=O)c1ccc(OC)cc1 11867606 PIKMFBHWXRPRMP-UHFFFAOYSA-N 454.482 5.137 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 11974235 YXNROUWKHBNYFG-VWLOTQADSA-N 471.626 5.465 0 50 JKAA CC[C@H](NC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)c1nc2cc(C)ccc2[nH]1 12151304 WRPQYJCAGPZCHF-SANMLTNESA-N 497.643 5.599 0 50 JKAA CC1(C)C[C@H](NCc2cc3cc4c(cc3n(Cc3cccc(C(F)(F)F)c3)c2=O)CCC4)CCO1 12191663 CIIDQJQTPIHCAB-XMMPIXPASA-N 484.562 5.605 0 50 JKAA O=C(Cc1ccc(Cl)cc1)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 12217779 WIMOFZMVRVYJHM-JOCHJYFZSA-N 491.941 5.966 0 50 JKAA C[C@H](CNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1CN(C)C)c1ccccc1 12279600 MPTNVOOZNNYLAF-LJQANCHMSA-N 459.615 5.324 0 50 JKAA O=C(CSc1nnc(CC23CC4CC(CC(C4)C2)C3)n1C1CC1)Nc1ccccc1OC(F)F 13959858 JZRPKUBQFUQBMA-UHFFFAOYSA-N 488.604 5.704 0 50 JKAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cccc(C)c1)CC2 14879237 AJOMIEIDDDYMHN-SXOMAYOGSA-N 460.643 5.019 0 50 JKAA CN(CCc1ccccc1)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1 15067318 ASQCFBZYDRDSIE-BUHFOSPRSA-N 472.604 5.583 0 50 JKAA Brc1ccc(-c2cc(-c3ccccc3)[n+](Cc3ccccc3)c(-c3ccccc3)c2)cc1 15770297 VZLUSJXVZILCLN-UHFFFAOYSA-N 477.425 7.786 0 50 JKAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1OC 16188697 LHNXDKBKBCKEES-UHFFFAOYSA-N 495.384 5.088 0 50 JKAA Cc1cc(Cl)ccc1OCc1nnc(SCc2csc(-c3ccc4c(c3)OCO4)n2)n1C 20352774 LXSRWQXASJOEEG-UHFFFAOYSA-N 487.006 5.500 0 50 JKAA O=C(O)c1ccccc1C(=O)Nc1cccc(-c2ccccc2NC(=O)c2ccccc2C(=O)O)c1 22015320 DIRLRBUWYSNURC-UHFFFAOYSA-N 480.476 5.255 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)cc2)cc1 101699721 FCVYCZZPFUBHJB-YZYNAAERSA-N 468.553 5.965 0 50 JKAA CCOc1ccc2nc(Cl)c([C@@H]3CC(c4cccc(OC)c4)=NN3C(=O)c3ccsc3)cc2c1 225565003 PLBMKFQWZFBXOI-DEOSSOPVSA-N 492.000 6.349 0 50 JKAA CC(=O)OC1=C([N+](=O)[O-])C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 253623270 DGKDEDUBBLOJLK-ZSUDGXAJSA-N 473.698 7.769 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4[C@@]3(O)CC[C@@]2(O)C1 257349204 MMQIUJJMCPBCPT-QFINSSNESA-N 474.726 6.291 0 50 JKAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3c(C)cccc3C)CC2=O)cc1 334161522 BNNSBQCXSRNUTK-VWNXMTODSA-N 499.611 5.012 0 50 JKAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc1OC 409415318 ANLYPBAJWFHKTR-VWLOTQADSA-N 473.573 5.554 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3ccc4ncccc4c3)C2=C1O 888088872 VMYRLZLTLUZSEK-VWLOTQADSA-N 450.542 5.695 0 50 JKAA Cc1nc(N2CC[C@@H](C3CC3)[C@H]2CNC(=O)C23CCC(CC2)CC3)c2c(C)c(C)sc2n1 1875337076 RZLWVQSNYQHSFA-IRDJYZNJSA-N 452.668 5.308 0 50 JKAA CC(C)(C)Cc1nc(-c2ccc(C(=O)Nc3ccc(F)c(C(=O)OC(C)(C)C)c3Cl)cc2)no1 2325776790 ZRWQQYGFBSAFPW-UHFFFAOYSA-N 487.959 6.325 0 50 JKAA COc1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1N1CCCCC1=O 2332237401 JXPYBDGJQMWCKS-NTCAYCPXSA-N 498.608 5.778 0 50 JKAA Cc1ccc(CCc2ccc(C)cc2NC(=O)Nc2ccccc2)c(NC(=O)Nc2ccccc2)c1 630085 QUADWWGEGGQYNK-UHFFFAOYSA-N 478.596 7.377 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 634683 GRJRWQGTUVJULT-UHFFFAOYSA-N 480.387 5.187 0 50 JKAA O=S(=O)(c1ccc(-c2csc(Nc3ccc(Br)cc3)n2)cc1)N1CCCC1 753036 WLVWAQJFVVGTHO-UHFFFAOYSA-N 464.410 5.101 0 50 JKAA S=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccn2)CC1 780599 MJMJNZJJHIEUJS-UHFFFAOYSA-N 482.569 5.064 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n1 918047 JPONGVXWRLTEOK-UHFFFAOYSA-N 487.507 5.430 0 50 JKAA Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c3cc(Br)ccc3n2)o1 1074128 FFUNNZMWVHKSRS-UHFFFAOYSA-N 465.303 5.224 0 50 JKAA O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCC(c2noc3ccc(F)cc23)CC1 1106300 LVWAHLBVODBGJG-UHFFFAOYSA-N 482.606 5.349 0 50 JKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccc2ccccc2c1 2091352 QCGHMUGMKREFDX-UHFFFAOYSA-N 461.539 5.771 0 50 JKAA CCOc1ccc(C(=O)N(C(=O)c2ccc(OCC)c(Cl)c2)C2=NCCS2)cc1Cl 2213207 AUOPPHZBPLTLFO-UHFFFAOYSA-N 467.374 5.176 0 50 JKAA CC[C@H](C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1 2263386 PCHUAGWPUJAPBJ-SFHVURJKSA-N 473.598 5.639 0 50 JKAA CC(C)Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(Cl)cc1 2838083 NQABCTAFTMJZEQ-UHFFFAOYSA-N 497.821 5.887 0 50 JKAA CCOc1ccc(Br)c([C@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)c1 2878307 JANVGMVIDTVNFB-SFHVURJKSA-N 459.369 5.315 0 50 JKAA CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@H]12 2956189 ZCLNFNIEJJCMHB-WHLOOWMUSA-N 455.557 6.098 0 50 JKAA Cc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)[nH]c(OC(=O)Cc2ccccc2)c1C 3132390 UVMICHPZGJZTHA-UHFFFAOYSA-N 470.569 5.672 0 50 JKAA O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(OCc2ccccc2)cc1 6457315 QTINWEJLQSYNQM-UHFFFAOYSA-N 455.901 6.375 0 50 JKAA N=C1S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1c1ccccc1C(F)(F)F 8867236 OIHKRADVOLFMHT-QQEYPCJJSA-N 471.254 5.252 0 50 JKAA CN(CCc1nc2cc(Cl)ccc2[nH]1)C(=O)CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1 11784903 YOIHUSBZFONAMM-MUUNZHRXSA-N 489.019 5.042 0 50 JKAA CSc1ccc(NC(=O)[C@H]2CC23CCN(C[C@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1 11981025 IZTMFCQHAYWDHM-XMSQKQJNSA-N 452.620 5.057 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(C(=O)Cc1cccs1)CC2 12190882 OZCSUNBTJJLIFR-SANMLTNESA-N 472.654 5.258 0 50 JKAA Cc1c(C(=O)N(C)CCc2ccccn2)sc2ncnc(NCc3cc4ccccc4s3)c12 12243252 OZOFCPFZNUWZFC-UHFFFAOYSA-N 473.627 5.536 0 50 JKAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)c1cccs1 12243717 LYKOBPOAIHGYPK-UHFFFAOYSA-N 474.582 5.679 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccc3c(c1)OCO3)C2 12245703 KXDKCWAVPXZSCS-HSZRJFAPSA-N 495.000 5.154 0 50 JKAA O=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)N[C@@H](c1cccnc1)C(F)(F)F 12457181 LJVXESWWFSILGD-IZZNHLLZSA-N 481.518 5.140 0 50 JKAA Cc1ccccc1-c1ccc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 14879311 RFAIKTJOUXPGMB-XMMPIXPASA-N 493.655 5.122 0 50 JKAA CC(C)OCCCNC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 15004122 ICYJCWDBLATZOH-UHFFFAOYSA-N 451.655 5.412 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1cccc(OC)c1OC)CC2 16672166 CFVBBFDZWBUOBP-RUZDIDTESA-N 453.966 5.522 0 50 JKAA CC1=C(C)C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)[C@@H](C(=O)O)C1 20568956 SXQHYQCTRYBHOT-UXHICEINSA-N 497.400 5.180 0 50 JKAA Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2 82157362 CODBZFJPKJDNDT-UHFFFAOYSA-N 486.567 5.399 0 50 JKAA in-vivo Cc1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccccc2-c2ccccc2)[C@@H]2OC(=O)c3ccccc32)cc1 100742138 YHWLBIAXDWQCMA-GGXMVOPNSA-N 489.527 5.580 0 50 JKAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C(C)(C)C)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229981265 XTWMYHIEGIATNO-OYUWMTPXSA-N 484.596 5.824 0 50 JKAA COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@]23c2ccccc2)cc1 239297294 DYWADYLSDWXVEG-FEVNIDIWSA-N 476.532 5.068 0 50 JKAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)c5cc(C)n(C[C@H]6CCCO6)c5C)(C4)C2)C3)cc1 239306049 GJGCUGIYGJQUPV-ZAIUBXAASA-N 489.656 5.856 0 50 JKAA COc1cccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Br)cc4[C@H]3C2)c1 248186418 HSVPYIJINDILLV-GGAORHGYSA-N 453.311 5.839 0 50 JKAA Cc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccc(Cl)cc4n3)cc2)c1 252493081 MYWAZBKBJRKTKN-UHFFFAOYSA-N 478.983 7.563 0 50 JKAA O=[S@](O)(=Nc1nc2ccccc2nc1-[n+]1ccc(Oc2ccccc2)cc1)c1ccccc1 334159336 JWWJFVQXTFWGFH-UHFFFAOYSA-O 455.519 5.330 0 50 JKAA C[C@H](CCC(=O)Nc1nccs1)[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 334161713 HCMMGPBPXPIOIX-PVSIAELMSA-N 474.711 5.489 0 50 JKAA COc1cccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)c1OC 888088934 YCMYWINYHHKMKE-QHCPKHFHSA-N 459.546 5.164 0 50 JKAA COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(-c3ccncc3)cc2F)c(OC)c1 888095919 KXUMYETVHMAWRU-AREMUKBSSA-N 455.489 5.676 0 50 JKAA CN(C(=O)[C@H]1C(F)(F)C12CCC2)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 1875343409 HREMYOXZTIBYLZ-ONGXBYRLSA-N 450.356 6.854 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3cccc(OC)c3oc2=O)sc(C)c1-c1ccc(OC)cc1 659412 IXFYNTYZFAXCHW-UHFFFAOYSA-N 493.537 5.276 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccc(Cl)cc2)cc1 888292 RILLQNOVCRLXGX-UHFFFAOYSA-N 452.942 5.766 0 50 JKAA COc1ccc(NC(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1Cl 955524 KTTOIUCYDWOUGV-UHFFFAOYSA-N 478.854 5.637 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3)c3ccccc3n2)c(OC)c1 994612 CAHPQKSATBXLQN-UHFFFAOYSA-N 463.331 5.934 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccccc5C)c4)c3n2)cc1 1003084 FLKGLELFFFMTGJ-UHFFFAOYSA-N 472.499 5.448 0 50 JKAA Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(Br)c1 1891923 MFWLHOKZPLHRJK-UHFFFAOYSA-N 467.388 6.360 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1Cl 2244396 HHFPYBNXQYOBIP-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1c(Cl)cccc1Cl 2808821 VRMVPIKPNVFAEX-UHFFFAOYSA-N 456.301 5.783 0 50 JKAA O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccc(Cl)cc1 2814255 UFVQTTRRSGFCSC-UHFFFAOYSA-N 484.806 6.325 0 50 JKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cccc(-c2nnc(-c3ccco3)o2)c1 2825576 VJEOOVDNCLTJRG-UHFFFAOYSA-N 458.301 6.101 0 50 JKAA CCOc1ccc(N(C(=O)CCc2ccccc2)c2nc(-c3ccc(OC)cc3)c(C)s2)cc1 2838738 IPJCGYRQHBKNET-UHFFFAOYSA-N 472.610 6.823 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(Br)c1)Nc1ccccc1-2 2914879 UGEIUBBMYZAMDD-IBGZPJMESA-N 473.396 5.705 0 50 JKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(SC)cc2)cc1 2915208 SPTCHXMXJLCVKD-DQEYMECFSA-N 454.555 5.221 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(Br)cc4)cc3)oc2c1 2972064 VNRSBUVJDJZIIM-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2cccc(Cl)c2C)cc1 2980888 BAYQFEYKKDIESZ-UHFFFAOYSA-N 477.413 5.753 0 50 JKAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O 2993220 AQKIYORXBXVXGC-UHFFFAOYSA-N 475.035 5.345 0 50 JKAA C[C@H](Sc1nnc(Cc2cccc3ccccc23)o1)C(=O)NC(c1ccccc1)c1ccccc1 3001010 YIMSWBPZKNXMEL-FQEVSTJZSA-N 479.605 6.200 0 50 JKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2Cl)c1 3017879 PGDFRMDRWMQHOL-UHFFFAOYSA-N 479.783 5.464 0 50 JKAA O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 8442787 YRALVZFOGBUVQU-XCUQELHLSA-N 459.377 5.247 0 50 JKAA CC[C@@H]1CCCCN1C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1 11785371 QQTSJPMHCNYKPT-JOCHJYFZSA-N 494.035 5.144 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cccc(F)c3)cnc2n1Cc1ccco1 14535590 JUHKNJBNNAARPB-UHFFFAOYSA-N 498.514 5.468 0 50 JKAA COc1cc(CN(C[C@H]2CCCO2)C(=O)c2ccc(C)cc2)ccc1OC1Cc2ccccc2C1 14988024 WCGYHEGKZNQKFC-AREMUKBSSA-N 471.597 5.371 0 50 JKAA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4ccccc4Cl)nn3c2=O)cc1 19912585 BMJUCEXWXLZGFQ-HZHRSRAPSA-N 495.995 5.180 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCCCC2 20215415 KYJNJCHPFPBHRL-UHFFFAOYSA-N 466.607 5.527 0 50 JKAA Cc1ccc(C2=NN(C(=O)CSC(=S)N3CCSCC3)[C@@H](c3ccccc3)C2)cc1C 38244956 KELPEOJOZLEIRI-JOCHJYFZSA-N 469.701 5.048 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)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]2C1 39560123 RWNHLTKFBKYDOJ-UFYILQQBSA-N 488.709 5.177 0 50 JKAA biogenic,in-vitro C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O 43552895 OXVUXGFZHDKYLS-MQIWQSRXSA-N 488.709 5.175 0 50 JKAA biogenic,in-vitro CCc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 245343256 JTBQMNFLZAGVNG-UMFSSWHCSA-N 478.017 5.702 0 50 JKAA CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1Cc1ccccc1 248377821 HUILXQJUJJDERV-QEMZJVQQSA-N 485.584 5.332 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC)cc2OC)cc1 251982824 GGLLLFWOZVPRSM-OZXSUGGESA-N 493.401 6.271 0 50 JKAA Cc1cc(C)c(C[C@@H](C(=O)NCCc2cccc(OCC(F)(F)F)c2)C(F)(F)F)c(C)c1 1875343771 UJOZYCOJOSWWRR-FQEVSTJZSA-N 461.446 5.633 0 50 JKAA CC(C)Oc1ccc([C@@H]2CCC[C@H]2NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1 1875351272 PWYPGYDINGZHCH-BJKOFHAPSA-N 493.007 6.232 0 50 JKAA COc1cc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1NC(=O)C(C)C 1065841 PEKFPTOJNLVYPB-UHFFFAOYSA-N 456.498 5.315 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccc(Cl)cc2)cc1 1110789 HHUCJSVUWOAIJV-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)o1 1185712 XNURWGHZOPKXQT-UHFFFAOYSA-N 465.336 7.066 0 50 JKAA COC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc(C(=O)Nc2ccccc2OC)c1C 2105457 VUTPKDBHLHMUHH-UHFFFAOYSA-N 480.586 5.654 0 50 JKAA O=C(NC1CCCCC1)c1ccccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 2136898 VZWQCSYELYLRLA-UHFFFAOYSA-N 471.626 5.394 0 50 JKAA O=c1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2n1OCc1ccc(Oc2ccccc2)cc1 2320513 WKGBXWHTJDKFRZ-UHFFFAOYSA-N 470.912 5.376 0 50 JKAA CCCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3cccc(OCC)c3)nc3ccccc23)s1 2759143 FBHSZVVUPHSXME-UHFFFAOYSA-N 474.582 6.353 0 50 JKAA CCOc1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1ccc(OC)cc1 2836917 MZVYOKLOSOMMNI-UHFFFAOYSA-N 459.329 5.905 0 50 JKAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)cc3N2)c1 2876411 RUXPMPYXJKRNGJ-GHTZIAJQSA-N 456.468 5.145 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(Br)c4)c3)oc2c1 2978470 GOEZTCNDIMFDPT-UHFFFAOYSA-N 480.387 6.001 0 50 JKAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1 3619327 NCHYTPJLUWFIFU-UQQQWYQISA-N 457.961 5.260 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1C 9846240 YMFSRGCKMCVQQL-UHFFFAOYSA-N 486.380 6.245 0 50 JKAA CC(=O)Nc1ccc(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)cc1 12279531 XLBTZVOIZDDHPV-SANMLTNESA-N 494.035 5.487 0 50 JKAA CCn1nc(C)c(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1C 14978714 AEVDEMNGPTXRQF-RUZDIDTESA-N 483.056 5.362 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccccc3F)CC2)N(C)C(=O)c2ccsc2)c1 15004449 CWYWLMUUNMQSME-VWLOTQADSA-N 480.605 5.132 0 50 JKAA CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCc1nc2ccccc2c(=O)[nH]1 18219727 SMWOYVQHPUDKAD-UHFFFAOYSA-N 490.416 5.145 0 50 JKAA O=c1oc2cc(OCc3ccc(Cl)cc3)cc(OCc3ccc(Cl)cc3)c2c2c1CCCC2 25560210 KJNQAQUFMFKPDV-UHFFFAOYSA-N 481.375 7.137 0 50 JKAA Fc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1Br 25782657 SMYLXULKWYPZJS-RBBKRZOGSA-N 457.730 6.484 0 50 JKAA FC(F)(F)c1cccc(OC2=CCN(CCCN(c3ccccc3)c3ccccc3)CC2)c1 39384127 PHTCOIORGTWZOJ-UHFFFAOYSA-N 452.520 6.902 0 50 JKAA Fc1ccc(-c2csc3ncnc(N4CCN(Cc5ccc(Cl)cc5Cl)CC4)c23)cc1 54290412 WXFKVQDTNSGHAJ-UHFFFAOYSA-N 473.404 6.126 0 50 JKAA CN(Cc1ccc(F)cc1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 55072486 QXKBKJBJEYZDBI-UHFFFAOYSA-N 453.974 5.379 0 50 JKAA O=C(COc1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(-c2ccccc2)cc1 239090972 HNQNLJFONATHGQ-DOQQYFFYSA-N 451.522 5.151 0 50 JKAA O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 245239795 DIVYKISDVGEKFS-JLMYGFKKSA-N 492.556 5.197 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OC(F)F)c(OC)c4)Oc4ccccc4[C@H]3C2)cc1 245245168 BBLMHVXWFGIYKD-YKSBVNFPSA-N 452.457 5.548 0 50 JKAA CSc1ccccc1C1=NN(C(=S)NCCc2ccccc2)[C@@H](c2ccc3nccnc3c2)C1 408525683 RSJIOTBUPYVUCO-RUZDIDTESA-N 483.666 5.620 0 50 JKAA Clc1ccc(Br)cc1-c1nc2cc(NCc3ccc(Br)cc3)ccc2o1 1772491498 STYBNPMQEADBRG-UHFFFAOYSA-N 492.598 7.285 0 50 JKAA COc1cccc(-n2nc(-c3ccc(Br)c(C)c3)nc2-c2cccc(OC)c2OC)c1 1875348758 BWIVCRGQQUXRKM-UHFFFAOYSA-N 480.362 5.698 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 647046 LQNJLSFQQYKHKF-SJORKVTESA-N 483.321 5.823 0 50 JKAA CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)Nc3cccc(O)c3)c3ccccc3n2)c1 649513 FGLXEZIETVXVEP-UHFFFAOYSA-N 457.555 5.521 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc(C(=O)N(C)C)c1C 657001 AUDGWFIOBYFGCO-NRFANRHFSA-N 482.627 5.407 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 658194 VVOYWUCSWDPAIT-UHFFFAOYSA-N 455.407 5.264 0 50 JKAA CC(=O)N1c2ccccc2[C@H](N(C(=O)COc2ccc(Cl)cc2Cl)c2ccccc2)C[C@@H]1C 854351 YGCVMDOOYYHPFZ-BXKMTCNYSA-N 483.395 6.292 0 50 JKAA Cc1nn(Cc2cccc(C(=O)Nc3ccc(Br)c4cccnc34)c2)c(C)c1Cl 1069188 HLVWPNOCJGSJDZ-UHFFFAOYSA-N 469.770 5.765 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2Cl)cc1 1146020 PDKUCIHOCSHVCP-UHFFFAOYSA-N 467.349 5.275 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(Cl)cc2)cc1 1151193 LGVQNSZODQUQKJ-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cc1Cl 1171122 SLUBUKXAODRJPQ-UHFFFAOYSA-N 452.923 5.069 0 50 JKAA CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 1231418 QMZHOGLQJRSSST-XLHSGLJYSA-N 481.979 6.056 0 50 JKAA COc1cc2c(-c3cccnc3)nc3c(c(Cc4ccccc4)nn3-c3ccccc3)c2cc1OC 2064253 BNATXVFYPRBULL-UHFFFAOYSA-N 472.548 6.244 0 50 JKAA Cc1cccc(-c2cc(C(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)c3ccccc3n2)c1 2081977 NVHHUXPDWSYHEP-UHFFFAOYSA-N 471.585 7.739 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C(=O)OC(C)C)c1C 2739251 RRSDAHLAWHVRNH-UHFFFAOYSA-N 478.614 6.023 0 50 JKAA O=C(CCC(=O)OCc1ccc(C(=O)Oc2ccccc2)cc1)Nc1cccc2ccccc12 2850611 UKYQXRIFRZXUBT-UHFFFAOYSA-N 453.494 5.521 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)sc2c1CCCCCC2 2851488 NRFQSKDEOJZECM-UHFFFAOYSA-N 485.675 5.629 0 50 JKAA CCCCCCN(CCCCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12 5946145 REJJTMLSIWBWAU-PMERELPUSA-N 495.151 8.668 0 50 JKAA CCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 8680308 ONNWVRUQBZWNCX-FTJBHMTQSA-N 458.558 5.105 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1 9189842 XMKQXDHMUJHWFP-UHFFFAOYSA-N 461.587 5.553 0 50 JKAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3)CC2)cc1 9720979 LPEMXNLUOFUQCJ-UHFFFAOYSA-N 499.998 6.123 0 50 JKAA Cc1cc(C(=O)Nc2ccccc2-c2nc(CNC(=O)[C@H]3CC34CCCCC4)c(C)o2)c(C)o1 11872817 ZDEZTLJDWKJLMP-OAQYLSRUSA-N 461.562 5.699 0 50 JKAA CSc1ccc2cc(CNCC3(C)COC3)c(OCc3cc4c(cc3Cl)OCO4)nc2c1 12244075 MZKNUAYOLIDMHO-UHFFFAOYSA-N 472.994 5.044 0 50 JKAA COc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)N4CCc5ccccc5C4)cc3c2)CC1 12333986 XFXASQAZBDUNFG-UHFFFAOYSA-N 496.607 5.124 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 12454379 KHJGSJVITIAHLY-DEOSSOPVSA-N 476.671 5.348 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 13810504 DUDOADNNLUCYMA-HAHDFKILSA-N 475.522 5.603 0 50 JKAA C[C@H](Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)C(=O)c1ccccc1 13941086 VFDWXUJPPVWZPS-QVQYNUOZSA-N 499.566 5.733 0 50 JKAA O=c1c2c3c(sc2nc(SCc2ccc(Cl)c(Cl)c2)n1Cc1ccncc1)CCCC3 20435788 UGDGDEQNDCSOTP-UHFFFAOYSA-N 488.465 6.379 0 50 JKAA C[C@H]1CCc2c(-c3nnc(SCc4csc(-c5ccc6c(c5)OCO6)n4)n3C)csc2C1 20568874 ZUEOJONFECQUPC-ZDUSSCGKSA-N 482.656 5.813 0 50 JKAA Clc1ncnc2c1c(Br)cn2C(c1ccccc1)(c1ccccc1)c1ccccc1 141496849 AEEUHBMWJBFTGS-UHFFFAOYSA-N 474.789 6.687 0 50 JKAA COc1ccc(OC)c(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)c1 169700676 LKVKIPKWGSUVSI-PCEAAKNOSA-N 454.570 6.253 0 50 JKAA COc1ccccc1-c1nn(CN2CC[C@H]3CCCC[C@H]3C2)c(=S)n1-c1ccc(Cl)cc1 252445413 RYGPSBWTFCLKHW-MOPGFXCFSA-N 469.054 6.202 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5OC([C@@H]6C[C@H](C)CN6C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 253499976 SUEGNJCEKLWPFO-BSKXQMKVSA-N 495.704 6.037 0 50 JKAA biogenic C/C=C(\CC[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@@]12C)C(C)C 257350056 UKVGAWCNOIELAQ-WNUYOXILSA-N 454.739 8.516 0 50 JKAA CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)N2CC[C@@H](c3noc(C)n3)C2)cc1 1776005019 XOQRETLUVAEBND-OAHLLOKOSA-N 476.455 5.609 0 50 JKAA COC(=O)[C@@H]1CN(C(=O)C2(c3cccc(Cl)c3)CCCC2)Cc2c1cccc2C(F)(F)F 1875347454 UYCBECHXOWEIDH-LJQANCHMSA-N 465.899 5.470 0 50 JKAA COCc1noc([C@H](C)OC(=O)c2sc(-c3ccccc3)cc2OCc2ccccc2)n1 2325826810 NDOVJPTXGAAXCU-INIZCTEOSA-N 450.516 5.442 0 50 JKAA CCCCC1CCC(c2cc(NS(=O)(=O)c3c(C)cc(Br)cc3C)n[nH]2)CC1 2325841838 HMUSAMAXCHXVEO-UHFFFAOYSA-N 468.461 6.054 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)C12CCC(CC1)C2 2325861200 IRHKVKMVDIXLNN-MPBYYLQUSA-N 451.574 5.240 0 50 JKAA O=C(c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1)N1CCC[C@@H](c2ncc(-c3ccccc3)[nH]2)C1 2325875425 RDQWWXUQTSAHDR-OAQYLSRUSA-N 481.987 6.293 0 50 JKAA COC(=O)c1c(NC(=O)CCCc2ccccc2)sc(C(=O)Nc2ccc(Cl)cc2)c1C 649215 LFRHBYQRROARKY-UHFFFAOYSA-N 470.978 5.710 0 50 JKAA O=C(NCc1ccccc1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865763 PUFVPPYFBUFVMN-JSGCOSHPSA-N 485.329 5.297 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865917 VNVHFKMDPUOJAN-HIFRSBDPSA-N 454.905 5.231 0 50 JKAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 947795 TUCHTVNTVVERBZ-JOCHJYFZSA-N 454.617 5.236 0 50 JKAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1 969891 XBCOSQMWBKHYPE-UHFFFAOYSA-N 469.006 5.280 0 50 JKAA COc1ccc(CNC(=O)CSc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1 987595 SKAQVHJBXZYVSU-UHFFFAOYSA-N 464.974 5.266 0 50 JKAA CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 1091567 HUGFLTZMVAYXOU-OREYSHIXSA-N 496.006 6.446 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 1143746 IXEREJJHGHCMPR-UHFFFAOYSA-N 471.022 5.607 0 50 JKAA O=C(COc1ccccc1)Nc1ccc2c(c1)Cc1cc(NC(=O)COc3ccccc3)ccc1-2 1165212 QHVXWNNRPQJZHV-UHFFFAOYSA-N 464.521 5.293 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1Cl 2262405 LRDHOKQTMQUELY-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCCSc1ccccc1 2880777 JSHFGLXANFTPQW-UHFFFAOYSA-N 495.453 5.097 0 50 JKAA Cc1ccc(-n2cc(C3CCN(C(=O)OC(C)(C)C)CC3)c(C(=O)Nc3ccc(F)cc3)n2)c(C)c1 2884793 VMYHBWMZFXSXGK-UHFFFAOYSA-N 492.595 5.995 0 50 JKAA COc1cc(C(=O)Nc2ccccc2I)ccc1OCc1ccc(Cl)cc1 2980409 VJUIRMFPKDKVAD-UHFFFAOYSA-N 493.728 5.785 0 50 JKAA Cc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1Cl 2982147 MJMPTGGXZHTEJT-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)c1 2991201 SIJOYYBDEXTYRO-UHFFFAOYSA-N 475.639 6.577 0 50 JKAA CCc1nnc(SCc2nc(-c3ccccc3Cl)oc2C)c2cc3sc(C)cc3n12 8589013 LPQBLKHZYHZJRT-UHFFFAOYSA-N 455.008 6.724 0 50 JKAA C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1 9232072 XFVKGMOUCVUYEU-RTBURBONSA-N 469.054 5.588 0 50 JKAA COc1ccc(CCC(=O)Nc2ccc(-c3nc(CNC(=O)[C@@H](C)c4ccccc4)c(C)o3)cc2)cc1 12157051 SHQWZAYDJLAPRX-FQEVSTJZSA-N 497.595 5.650 0 50 JKAA COc1ccc(/C=C\C(=O)N2CCc3ccccc3C2)cc1COc1ccc(Br)cc1 12649787 DEXBJFDRXGDUJB-QPEQYQDCSA-N 478.386 5.635 0 50 JKAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2Cc1ccco1 14530744 OICWUTKENWNTCS-KRWDZBQOSA-N 460.534 5.175 0 50 JKAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4cc5ccccc5[nH]4)CC3)C2=O)c1 14533598 AZISHKJGMWFSAC-UHFFFAOYSA-N 488.632 5.022 0 50 JKAA Cc1ccc([C@H](C)CCN2CCC(O)(c3ccc4oc(C(=O)N5CCCCC5)cc4c3)CC2)o1 15006463 MSRYQVHYXZTMDA-HXUWFJFHSA-N 464.606 5.438 0 50 JKAA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc3ccccc3[nH]2)CC1 15068424 RHMOVZMHVOCSFR-HKBQPEDESA-N 482.672 5.535 0 50 JKAA CCOc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OCC)c1OCC 19727831 JLVHWWKLCJIMHY-UHFFFAOYSA-N 488.628 5.430 0 50 JKAA Cc1ccc([C@@H]2SC[C@H]3C(=O)N(c4c(C)nn(Cc5cccc(Cl)c5)c4C)C(=S)N23)cc1 20607421 FZFLCHUVZWIQCU-REWPJTCUSA-N 483.062 5.258 0 50 JKAA Cc1ccc(-c2nn(S(=O)(=O)c3ccc4ccccc4c3)c(-c3ccc(C)cc3)c2Cl)cc1 20617847 ZOCJXICHGOGUTC-UHFFFAOYSA-N 472.997 6.878 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(F)c(Br)c1)CC2 22023199 MOYZEADXKRXNEC-XMMPIXPASA-N 490.800 6.407 0 50 JKAA CCCC[Sn](CCCC)(CCCC)c1cnc(NC(=O)OC(C)(C)C)s1 169747709 WBQYLGCBVADFPD-UHFFFAOYSA-N 489.314 6.546 0 50 JKAA COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)cc1 239310125 IEEDKELFULDVCX-BFXVHMBXSA-N 459.567 5.833 0 50 JKAA CC(C)c1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@@H]3[C@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1 239807459 CSCRORLZNMBXCM-MCQPEXAWSA-N 472.589 5.547 0 50 JKAA C[C@@H]1CCN2c3ccccc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@H]2C1 248343070 ZGDHRHLMTISTMT-CJFMBICVSA-N 465.553 5.034 0 50 JKAA Cn1c(SCC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)nnc1C1CC1 253397758 AZSPRAFGLVCIQV-JEIPJYKLSA-N 483.641 5.608 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@@]6(CC[C@H](C)CO6)[C@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 253501004 CZCROZIJKBXZDP-YQRSLEOPSA-N 456.667 6.285 0 50 JKAA CCOc1ccc([C@@H]2C[C@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2cccc(OC)c2)cc1 1775964807 DTZRNIJZHBCGSB-RRPNLBNLSA-N 467.569 5.367 0 50 JKAA Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)cc1 1775975892 LZVRHRAVCSZSTR-NSOVKSMOSA-N 479.624 7.015 0 50 JKAA COc1ccc(C[C@H]2CCN2C(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)cc1 1776002990 PFVQXPCOPGZHCH-GOSISDBHSA-N 451.979 5.515 0 50 JKAA CN(C)C(=O)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1 1875272761 MEHBWBLWZZEJGP-UHFFFAOYSA-N 450.514 5.656 0 50 JKAA COC(=O)[C@@](C)(NC(=O)[C@@H](c1ccccc1)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 1875347072 QEYQEZLXZXDFEN-URXFXBBRSA-N 476.787 5.983 0 50 JKAA Clc1ccc(Oc2ccc(OCc3nc(-c4ccc(Br)s4)no3)cc2)nc1 1875352953 HAPRCEHYTBLFJP-UHFFFAOYSA-N 464.728 5.980 0 50 JKAA CCOc1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 1074903 UTZNMBYAAPYUSL-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA CSc1cccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 1084512 RLRJUDHYIIGYHB-UHFFFAOYSA-N 491.432 5.005 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 1148639 CZEFSBFSQCLEDN-UHFFFAOYSA-N 470.594 5.804 0 50 JKAA aggregator O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc(OCc2ccccc2)cc1 1161284 GWJGUYXOCOZYGY-UHFFFAOYSA-N 491.499 5.106 0 50 JKAA Cc1ccc(CNC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 1173740 IXUNNVOGRKYFNC-UHFFFAOYSA-N 470.594 5.321 0 50 JKAA COc1ccc(CSc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)s2)cc1 1306954 PHWKROVXZCNGBR-UHFFFAOYSA-N 471.551 5.589 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)COc4cccc(Br)c4)cc3)sc2c1 1744725 RDQDVIJZKQTPDD-UHFFFAOYSA-N 453.361 6.052 0 50 JKAA O=C(CSc1nc2cc(Cl)ccc2s1)N1c2ccccc2Sc2ccc(Cl)cc21 2191670 XJMDMYCJJZGOJI-UHFFFAOYSA-N 475.447 7.525 0 50 JKAA Cc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(Cl)c(Cl)c2)cc1 2341810 LSKSGUIZIYQXHC-UHFFFAOYSA-N 489.449 6.654 0 50 JKAA Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C(F)(F)F)c4)n2)COC(C)(C)C3)cc1 2440828 VMVVCKDJQPPSGU-UHFFFAOYSA-N 487.547 6.053 0 50 JKAA O=C(NCCc1ccccc1)/C(=C/c1ccc(-c2ccccc2Cl)o1)NC(=O)c1ccccc1 2677884 UNBUBBANUDQRAZ-PLRJNAJWSA-N 470.956 5.730 0 50 JKAA COc1ccc(C(=O)Nc2ccc3nc(SCc4ccc(F)cc4)sc3c2)cc1OC 2836314 IRGPPGHNEPAVEF-UHFFFAOYSA-N 454.548 5.997 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)c1 2984312 AOPKPZIPMIFQJC-UHFFFAOYSA-N 461.612 6.269 0 50 JKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3)nc2c1 2998510 LWJAYKWOMHDSGD-UHFFFAOYSA-N 470.381 6.491 0 50 JKAA CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 5226696 CKDZWMVGDHGMFR-GTPODGLVSA-N 456.755 8.740 0 50 JKAA biogenic,in-vitro CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(CC)cc4)cn23)C1 8588718 UVPKFSMJIPJIGP-FQEVSTJZSA-N 461.587 5.194 0 50 JKAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1)Cc1cccc2ccccc12 11999370 XMSBBYJAUMXDQB-XMMPIXPASA-N 468.597 5.996 0 50 JKAA COC(=O)c1sc2nc(CN(C)Cc3ccco3)ccc2c1NC(=O)/C=C/c1cccc(F)c1 12219104 FHSQQFKCKRQRPD-DHZHZOJOSA-N 479.533 5.099 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(CCCc3ccccc3)CC2)c1 12242848 WEDIKEYAXMKAAS-AREMUKBSSA-N 492.689 5.359 0 50 JKAA COC(=O)c1sc2nc(CN3CCC[C@H](C)C3)ccc2c1NC(=O)c1ccccc1Cl 12242951 CDSBIUDMFPPPGC-AWEZNQCLSA-N 457.983 5.221 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cc(C)c(OC)cc3C)cnc2n1CCC(C)C 14538291 IHAKSIBHCMHFEH-UHFFFAOYSA-N 466.582 5.065 0 50 JKAA Cc1ccccc1C[C@H](C1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)N(C)C(=O)C1CCC1 14888438 RRXSAJHNZYXELP-RUZDIDTESA-N 471.016 5.510 0 50 JKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(OCc3ccc(Cl)cc3)c2)NC(=S)N1 16393699 YTVVYEWBLRIMTF-VWLOTQADSA-N 492.044 5.967 0 50 JKAA Cn1c(/C=C/c2ccc(Cl)cc2Cl)nc2ccc(I)cc2c1=O 16474859 KNOQIXCZOJNPOI-XVNBXDOJSA-N 457.098 5.015 0 50 JKAA COc1ccc(OC)c(NC(=O)CSc2nnc(-c3csc4c3CCCC4)n2C(C)C)c1 20550489 MGXROABOAJIPFX-UHFFFAOYSA-N 472.636 5.214 0 50 JKAA Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@]32C(=O)Nc3ccc(Br)cc32)cc1 33704611 XIZWMRYTTKXRGR-ZJSXRUAMSA-N 460.331 5.106 0 50 JKAA CC(C)c1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1 254403064 SBDJBSCAMUHVMW-YADARESESA-N 490.596 6.438 0 50 JKAA biogenic COC(=O)c1scc(-c2ccccc2)c1NC(=O)C(O)(c1ccc(C)cc1)c1ccc(C)cc1 1875321179 XIUMPJXXDCAFRE-UHFFFAOYSA-N 471.578 5.693 0 50 JKAA C[C@@H]1Cc2ccccc2N1Cc1ccoc1C(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1 2325878731 ZSJJCZFFANBXIB-HXUWFJFHSA-N 480.568 5.805 0 50 JKAA COc1ccc(C(=O)C[C@@H](c2ccccc2Cl)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 641494 FRVGQQQDILAJOH-DEOSSOPVSA-N 471.962 5.095 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(I)cc2C)cc(OCC)c1OCC 666790 MJELJPNGQGOXHC-UHFFFAOYSA-N 469.319 5.048 0 50 JKAA Cc1cc(-c2ccc(NC(=O)Nc3ccccc3)c(C)c2)ccc1NC(=O)Nc1ccccc1 672271 LVTDPMKUHDJLNL-UHFFFAOYSA-N 450.542 7.258 0 50 JKAA Cc1ccccc1NC(=S)N[C@H](NC(=O)Cc1cccc2ccccc12)C(Cl)(Cl)Cl 725063 VCJMFBAUWFFBHY-FQEVSTJZSA-N 480.848 5.490 0 50 JKAA CN(C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)C1CCCCC1 1002793 TXPMSKNJEMNYIZ-FUHWJXTLSA-N 485.348 5.711 0 50 JKAA CCOc1cc(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCc1cccc(F)c1 1152470 SWNLKNVILYQKJQ-HMAPJEAMSA-N 478.545 5.074 0 50 JKAA Cc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 1175590 VVVHTPCMXNQVBU-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA C[C@@]12C(=O)N(c3cccc(OC(=O)c4ccccc4)c3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1183343 IIJRFPPCZILSJW-SHEVTHERSA-N 485.539 5.693 0 50 JKAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)c1C 1188270 XQSBFCYIUIYOFX-ONNFQVAWSA-N 466.346 5.051 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1Cn1nc(C)c(Cl)c1C 1191211 BQVLHLWCKZMUQK-SANMLTNESA-N 472.976 5.981 0 50 JKAA Clc1ccc(CSc2nnc3c(n2)O[C@H](c2ccc4c(c2)OCO4)Nc2ccccc2-3)cc1 2874102 MJDFSZAOSDSUHQ-JOCHJYFZSA-N 476.945 5.716 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)cc4)ccc3o2)cc1Cl 2979322 HKGRDFZHCIYUEG-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1 2983628 AMSBGZQWVREKBY-UHFFFAOYSA-N 494.016 6.762 0 50 JKAA O=C(NCC1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1)c1ccc(Cl)c(Cl)c1 3066247 CSJIUQRKAYGCIS-UHFFFAOYSA-N 460.188 5.582 0 50 JKAA CC(C)OP(=O)(OC(C)C)[C@@H](OC(=O)N[C@@H](O)C(Cl)(Cl)Cl)c1ccccc1 3185569 VJVQJCWJBCRAJI-KGLIPLIRSA-N 462.694 5.143 0 50 JKAA CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cccs1 4196280 GHGULWMGPZJWNQ-UHFFFAOYSA-N 464.572 5.665 0 50 JKAA aggregator COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 7059472 GDWYZZPXQZFQBV-JTHBVZDNSA-N 453.311 5.839 0 50 JKAA COc1ccc(CN(CC[C@H](c2ccc(F)cc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 8683157 JNSKNTVOPPTVCX-ZEQKJWHPSA-N 479.592 6.449 0 50 JKAA CCOc1ccccc1C1C(C(=O)OC)=CN(CCC23CC4CC(CC(C4)C2)C3)C=C1C(=O)OC 8867220 VUZFOGHGBCXVNY-UHFFFAOYSA-N 479.617 5.205 0 50 JKAA O=C(COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3)C2)cc1)N1CCCCC1 9489397 KHLQRADXAVDCQY-DEOSSOPVSA-N 473.598 5.131 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1 9846235 PAZFZCZCUZAJLM-UHFFFAOYSA-N 469.591 6.252 0 50 JKAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C[C@@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1 11981010 IZTMFCQHAYWDHM-AVRDEDQJSA-N 452.620 5.057 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc3nccnc23)CC1 12217187 YMBVZSHSZICROJ-SANMLTNESA-N 488.632 5.426 0 50 JKAA COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)NCCc1ccccc1 12383196 VQRWPJPIDUPKMY-XNHVATCASA-N 476.661 5.127 0 50 JKAA COc1ccc([C@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)Nc2cc(C)ccc2OC)cc1 13961575 ZAGLWYZGAMOQAO-MHZLTWQESA-N 471.557 5.682 0 50 JKAA Cc1ccc2ccccc2c1CN1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 19682045 BVUHGPCMPLVDBY-UHFFFAOYSA-N 450.611 6.142 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)sc(C)c1C 20343161 YUNSPGPIHDOJTB-QZTJIDSGSA-N 454.979 6.021 0 50 JKAA O=C1CC[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)CCN1Cc1ccc(F)cc1F 20453528 HDXLRFVHHUJCDD-MHZLTWQESA-N 489.610 5.253 0 50 JKAA CCCc1cc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cs1 20568853 RHWAFUDSSZERCX-UHFFFAOYSA-N 474.961 5.899 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1OC 25577167 ZQQPYJRQGNQWRL-RBJSKKJNSA-N 470.956 6.753 0 50 JKAA O=c1c2ccccc2nc(S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 25782729 ZCNBZFRECRPCKU-UHFFFAOYSA-N 489.591 5.561 0 50 JKAA in-vitro Cc1ccccc1-n1c(/C=C2/C(=O)N(Cc3ccccc3)c3ccccc32)nc2ccccc2c1=O 32618014 BXNSAJNTQIMRCI-NCELDCMTSA-N 469.544 5.782 0 50 JKAA CC(C)C(=O)c1cn(C[C@H](O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12 49110372 BOEJDYFVYZETDG-FQEVSTJZSA-N 473.525 5.410 0 50 JKAA in-vitro Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2ccc(O)cc2O)[C@@H](c2ccc(O)cc2)O3)cc1 95100122 KQXXUMAWOUVEHD-BQYFGGCBSA-N 454.478 5.651 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(C)ccc3N12 226838687 DXFZWQNVFLFBHW-OSSDZZHWSA-N 482.967 5.211 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N12 245312838 XSQCPFOFYOILOK-LCQQBMRFSA-N 480.539 5.086 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@@]23C)C1(C)C 256601998 UDXDFWBZZQHDRO-JJHLEWAYSA-N 468.766 8.596 0 50 JKAA endogenous,in-man COc1ccc([C@H]2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5Cl)c4s3)C2)cc1 1776002874 JSGMNLLRZLRXPC-KRWDZBQOSA-N 451.979 5.687 0 50 JKAA COc1ccc(-c2oc3ccc4c(=O)c(-c5ccccc5OC)c(C)oc4c3c2CC(=O)O)cc1 1848443331 HXQXRRXUOLREJH-UHFFFAOYSA-N 470.477 5.826 0 50 JKAA CC1(C)CC(C)(CS(=O)(=O)N[C@H](c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)C1 1875343435 INVIKMSJXLDKNM-LJQANCHMSA-N 459.961 6.194 0 50 JKAA COc1ccc2ccccc2c1CN(C(=O)C[C@H]1C(=O)Nc2cc(Cl)ccc21)C1CCCC1 1875346900 OHYHXXPHRWUMGY-JOCHJYFZSA-N 462.977 5.899 0 50 JKAA CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)N[C@H](C)c3cn(-c4cccc(F)n4)nn3)c2C1 2325853489 QYNHONGVVBCLRE-MSOLQXFVSA-N 486.595 5.382 0 50 JKAA COc1ccccc1C(=O)Nc1c(Br)cc(Br)cc1Br 641032 SDZYDWQGDDVRCW-UHFFFAOYSA-N 463.951 5.235 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)n1 884555 MGHXJXBERGWBSA-PZJWPPBQSA-N 480.494 5.349 0 50 JKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1cccs1 1132008 CVBLGPTYMQLUHR-UHFFFAOYSA-N 451.573 5.815 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 1172461 KUFILQLUUGMFQT-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA Cc1cc(I)ccc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 2591092 LBWBZURHKLELTB-UHFFFAOYSA-N 472.109 6.419 0 50 JKAA CCc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1 2713444 PLYNYBRAYNETFV-UHFFFAOYSA-N 455.539 5.425 0 50 JKAA O=C(CN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)C1=O)c1ccccc1 2975991 HZSHUUITEPZYJV-QRVIBDJDSA-N 481.932 5.977 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl 3130887 IJQVEQZNMZMPEF-HNNXBMFYSA-N 495.657 5.170 0 50 JKAA Cc1ccccc1-c1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccncc2)cc1 11913402 VJHBRZKQUUZZDF-MUUNZHRXSA-N 453.630 5.408 0 50 JKAA Cc1cnc(-n2ncc(C(=O)N3CCCC[C@H]3c3cccnc3)c2C2CC2)nc1-c1cccs1 12128926 JOBPZXPULSMWFX-NRFANRHFSA-N 470.602 5.339 0 50 JKAA CO[C@H](C(=O)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1)c1ccccc1 12207036 SOCWKZDQLKHEKO-MHZLTWQESA-N 464.569 5.299 0 50 JKAA COc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c(C)c1C 12243541 UMEHUKTVZMLZJC-UHFFFAOYSA-N 494.064 5.865 0 50 JKAA Cc1nc2sc(C(=O)N(C)Cc3ccccc3)c(NC(=O)c3ccc(Cl)cc3)c2c(C)c1Cl 12444689 DLOWWLGHBPONIF-UHFFFAOYSA-N 498.435 6.744 0 50 JKAA O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1 13831229 BWZJBXAPRCVCKQ-UHFFFAOYSA-N 483.641 5.802 0 50 JKAA in-vitro C[C@@]12CC3CC(C(=O)NCCCn4nc(C(F)(F)F)c(Cl)c4C4CC4)(C1)C[C@](C)(C3)C2 18166448 WZGLMMNFHKJQAB-BGCCBAISSA-N 457.968 5.936 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H]1C[C@@H]1c1ccc(C)cc1 20214365 DUHCWYVHVLVETC-SJORKVTESA-N 461.418 5.915 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)cc1 20368318 GHJLQGODSTYKQH-UHFFFAOYSA-N 475.195 5.110 0 50 JKAA O=C(/C=C/c1cccc(F)c1)N1CCC(Oc2cccc(CN3CCN(c4ccccc4)CC3)c2)CC1 55575909 KZQXWZDFRPAPFM-OUKQBFOZSA-N 499.630 5.231 0 50 JKAA O=C(c1ccco1)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 170618443 FKOLSZUHEKXFKD-QFIPXVFZSA-N 470.579 6.247 0 50 JKAA Cc1nc(C2=C(O)CN(C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]43)C2=N)sc1C 253529917 IWXOTONGGWOSBA-OFQAEJFBSA-N 477.718 7.156 0 50 JKAA COc1ccc(-c2oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c3c2CC(=O)O)cc1 1848443071 UKZMAKBTOURZPY-UHFFFAOYSA-N 476.868 5.868 0 50 JKAA CC1(C)[C@@H](O)CC[C@]2(C)C3=CC=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 1848443586 DPWVNICGMWYCAP-FOMWONMASA-N 454.695 7.154 0 50 JKAA Cc1nc(N(C)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H]4CCCC[C@H]4C3)C2)c2c(C)c(C)sc2n1 1875336740 LULJKZVIEZSCNI-CIAFKFPVSA-N 454.684 5.650 0 50 JKAA CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)[C@H](Cc1ccccc1)c1ccc(Cl)cc1 1875347440 UNUWPBYSJIHLLI-HXUWFJFHSA-N 489.830 6.460 0 50 JKAA CN(C)CCN(Cc1ccc(C(F)(F)F)cc1)Cc1c[nH]nc1-c1ccc(Br)cc1 2325861145 GWQVMDDWNNCURE-UHFFFAOYSA-N 481.360 5.422 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)[C@H](C)c1ccccc1 2325861931 CXRQBECVTVIIFD-SFTDATJTSA-N 461.569 5.464 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)N2CCC(C)CC2)cc1 656003 GJSBPPYWNGVVLX-UHFFFAOYSA-N 497.060 5.916 0 50 JKAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)c(C)c1 673773 TWSOXDYIGDLKSK-UHFFFAOYSA-N 493.412 5.737 0 50 JKAA O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1Sc1ncccn1)c1ccc(Cl)cc1 921806 YUSYZMOUGDECMP-SFTDATJTSA-N 453.976 5.150 0 50 JKAA aggregator CCNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3c(C)cccc23)cc1 1073429 DZXFQCDEMNRTSK-UHFFFAOYSA-N 479.989 5.414 0 50 JKAA COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1 1136982 LRKKFHKQKIZKDP-UHFFFAOYSA-N 460.715 5.011 0 50 JKAA Cc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 1143910 NVTMZRMLFKEOPO-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc1 1144089 YZYQPICOPOAHTO-UHFFFAOYSA-N 472.614 5.604 0 50 JKAA CCc1ccc(C(=O)C[C@]2(C)C(=O)O[C@H](c3ccc(Br)cc3)C(C)(C)C2=O)cc1 1147080 BVIRUZCSUXQSMQ-YKSBVNFPSA-N 457.364 5.484 0 50 JKAA O=C1CN(C(=O)c2ccccc2Cl)[C@H](c2ccccc2)c2cc(Br)ccc2N1 1198858 AHLIBZMWCNBFMY-OAQYLSRUSA-N 455.739 5.286 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nnc2-c2cccnc2)cc1 1305532 WFIBRSQWYVTOHW-UHFFFAOYSA-N 495.992 5.121 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1816910 ZZFQVWZPVUUXAT-UHFFFAOYSA-N 486.641 6.280 0 50 JKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)/C=C/c1ccc(OC)cc1 2079849 FNYUNKLFZFQBFQ-MDWZMJQESA-N 469.653 6.908 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 2836157 OEDQTPFCOJEBEO-UHFFFAOYSA-N 491.440 5.694 0 50 JKAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F 2836328 BOBJBUGDUAPTND-UHFFFAOYSA-N 485.339 5.101 0 50 JKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccccc1Br 2978547 YRNITRDNTVYIDA-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1 2983791 ABMAPIHHPKEGAH-UHFFFAOYSA-N 486.380 6.327 0 50 JKAA CCCOc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 3462328 ZGTSLSKKKGXHRQ-XMMPIXPASA-N 456.571 6.123 0 50 JKAA COc1cc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc(OC)c1O 9354924 NKNKYUNHLLCGIU-UHFFFAOYSA-N 464.521 6.926 0 50 JKAA CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@](C)(CNC(=O)c3ccccc3-c3ccccc3)[C@@H]1CC2 9614294 ZNZBVPWKVSFDBC-SIABPNFTSA-N 465.681 7.917 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc(F)c2F)CC1 12050787 WEVPGKHTEHJNCK-HSZRJFAPSA-N 454.586 5.622 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccccc3OC)CC2)c1 12148820 LKBPYBHELZCREQ-UHFFFAOYSA-N 466.585 5.602 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)[C@H]2CCOC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccccc1F)C2 12204941 NZCQXBHEONVAFD-GAJHUEQPSA-N 499.007 5.189 0 50 JKAA COc1cc(OC)c(OC)cc1CN1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1 12242492 TYTRYGMHXJOCOF-UHFFFAOYSA-N 463.500 5.226 0 50 JKAA Cc1nccn1-c1ccc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 13640566 ZCXZVULYJXSSTC-IEBWSBKVSA-N 472.496 5.351 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 14166330 HQRODOZSSYSHTJ-UHFFFAOYSA-N 487.419 5.154 0 50 JKAA Cc1nc(C)c(C(=O)N2CCOc3ccc([C@@H](O)C(c4ccccc4)c4ccccc4)cc3C2)s1 15001632 WEIJJICFIPHQGL-HHHXNRCGSA-N 484.621 5.660 0 50 JKAA Cc1n[nH]c(-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)c1Oc1ccccc1F 18098651 JOBLXLLJPQRWAX-UHFFFAOYSA-N 456.477 5.787 0 50 JKAA O=C(NCCCCCCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 20530388 OEXVLTXCRZTDHB-UHFFFAOYSA-N 490.647 7.131 0 50 JKAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1scc(-c2ccccc2)c1C(=O)NC(C)C 20562717 YYVVUCRDGQDKPS-QFIPXVFZSA-N 450.604 5.966 0 50 JKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4Cl)n3)sc21 20616148 CESLGSNPRWYRDP-UHFFFAOYSA-N 474.295 5.458 0 50 JKAA Cc1noc(C)c1COc1cccc(C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1 20617740 ACKJNCMLSZXZRE-UHFFFAOYSA-N 474.388 5.135 0 50 JKAA COc1ccc(OC)c([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)c1 25583397 YBFHMFSAXAYUOQ-ZJSXRUAMSA-N 483.337 5.848 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3c(ccc4ccccc34)N12 245310675 JQGVMZCUNUMEHY-OGQOOFKISA-N 484.555 5.402 0 50 JKAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@H]2C(=O)N1c1ccccc1 245310784 KPTSLMXGOYHPKY-OZNIXHKMSA-N 476.532 5.317 0 50 JKAA CCOc1ccc(C2=NN3[C@H](C(=O)c4ccc(OC)cc4)Oc4ccccc4[C@@H]3C2)cc1Cl 248114161 AMHVFIWIUIHISK-NVQXNPDNSA-N 462.933 5.500 0 50 JKAA O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCCC[C@H]1c1nc2ccccc2s1 252444303 XRRROCJWODKMSD-PWUYWRBVSA-N 496.636 5.471 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 253497484 HBNDZPJHNAAEAB-GLGRMFGFSA-N 473.698 7.564 0 50 JKAA COc1cccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(=O)CCCC(=O)O)c(Cl)nc12 328597079 DGUNWZOCFUZOSE-HXUWFJFHSA-N 465.937 5.138 0 50 JKAA O[C@@H](c1ccc(F)cc1)C1CCN(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)CC1 731038336 PBUYPHOLGYVOQM-NRFANRHFSA-N 450.501 5.914 0 50 JKAA Cc1ccc(S(O)(O)N[C@@H](C(=O)Oc2ccc3c(C)c(Cl)c(=O)oc3c2)c2ccccc2)cc1 951726913 QFYSBBBQFARWOY-HSZRJFAPSA-N 499.972 6.024 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1 1772820040 LVRAKYNQYKVPIK-AFCFFJCMSA-N 458.683 6.365 0 50 JKAA CCCOc1cccc(-c2nn(-c3ccccc3)cc2-c2nnc(NC(=O)c3ccccc3)s2)c1 1857799908 MTRKUZMWGMTRIU-UHFFFAOYSA-N 481.581 6.099 0 50 JKAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(C2(c3ccc(Cl)cc3F)CC2)n1 2325863758 VSNNBDBFVVUHNS-UHFFFAOYSA-N 460.690 5.213 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccccc2F)cc1 982574 LFIDTSQSJOUTKY-UHFFFAOYSA-N 474.557 5.635 0 50 JKAA Cc1cccc(OCC(=O)Nc2cc3ccccc3cc2NC(=O)COc2cccc(C)c2C)c1C 1118854 YISDPFHBFQZGLG-UHFFFAOYSA-N 482.580 6.108 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccccc2)cc1 1143864 KZSBUHHETVQPIW-UHFFFAOYSA-N 452.576 5.043 0 50 JKAA CC1=CC(C)(C)N(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2cc(C)ccc21 1202542 UGOICXIUDUSBAX-SANMLTNESA-N 464.565 5.431 0 50 JKAA O=C1CN(C(=O)c2cccc(Cl)c2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 1221311 MJYGHARIPOFSGG-NRFANRHFSA-N 455.739 5.286 0 50 JKAA Cc1sc2nc(SCC(=O)Nc3ccccc3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1 1801683 KFAWAODUOULLHB-UHFFFAOYSA-N 483.618 6.153 0 50 JKAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1cc(Cl)ccc1O[C@H]2c1ccc(Cl)cc1 2250967 PFKFTMMGLLXYOR-PKTZIBPZSA-N 465.315 5.937 0 50 JKAA CCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc2c1CC[C@H](C)C2 2736590 NSSSVTVHHQESCW-KRWDZBQOSA-N 484.621 6.826 0 50 JKAA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccccc5Cl)cc4)nc3c2c1C 2798618 BENFLAKEUNHACY-UHFFFAOYSA-N 464.934 5.333 0 50 JKAA CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Br)c1OC(=O)c1ccco1 2825089 WWTKUVYBMBZKPN-SFQUDFHCSA-N 482.286 5.005 0 50 JKAA Cc1cccc2c(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)cc(-c3ccccc3Cl)nc12 2867886 JPWKCSQSTQTPGO-UHFFFAOYSA-N 462.805 6.811 0 50 JKAA CCc1nn(-c2ccccc2)c2nc(-c3cc(OC)ccc3OC)c3cc(OC)c(OC)cc3c12 2877880 TYLFFUXZWBUQNW-UHFFFAOYSA-N 469.541 5.838 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(Br)c1)Nc1ccccc1-2 2912512 FLMKVOPMEZMWDX-GOSISDBHSA-N 459.369 5.315 0 50 JKAA CCOc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 2962785 JJXCFSYFIOUTIA-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1Br 2979751 VPMOVRHKFSRZGG-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)Cc1ccc(Cl)cc1 3016839 WNESJFXTXTZRFP-UHFFFAOYSA-N 479.385 5.186 0 50 JKAA Cc1ccc(C(=O)CSC2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)N2c2ccccc2)cc1 8765915 UOXDVFJHUVNRLQ-FYJGNVAPSA-N 456.523 5.084 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 9192356 ICZNDEVPRHEFMJ-UHFFFAOYSA-N 461.587 5.620 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1c(F)cccc1F)C2 12191716 AGOCKVBHFQEWOK-OAQYLSRUSA-N 451.513 5.503 0 50 JKAA C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)c1nc2ccccc2n1Cc1ccccc1Cl 12383974 FVBQTUNSQYAVHG-HNNXBMFYSA-N 457.883 6.248 0 50 JKAA O=C(CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)N[C@@H](c1ccccc1)c1ccncc1 14987253 YJHXOYYHMUNUGE-ACHIHNKUSA-N 489.619 5.626 0 50 JKAA CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccc(Cl)cc34)c2C(N)=O)C1 20562571 WSEJKECZCPBOCZ-HNNXBMFYSA-N 490.028 6.483 0 50 JKAA CN(C(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(NC(=O)[C@H]3C[C@H]4CCCCN4C3)cc2)CC1 239761021 CJFCBDMYNMAAQG-HKTMPKTRSA-N 494.079 5.951 0 50 JKAA C[C@@H]1[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)C2CCN(C(=O)c3cccs3)CC2)CCC[C@H]1C 241588014 OYYXQWDCYHCSSU-DXIQSLLYSA-N 482.646 5.183 0 50 JKAA CC(C)[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 252515546 LHUZFSPENCXRKQ-JEQPIQTESA-N 464.694 5.850 0 50 JKAA CO[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@@]2(C)CC(C)(C)[C@@H]3C(C)(C)[C@]132 257350681 ZGVKDKWTAFHTSH-RZARXRPYSA-N 456.799 9.005 0 50 JKAA CCc1cc2c(N(CC)CC3CCN(C(=O)CC4CCC(C)(C)CC4)CC3)ncnc2s1 1875337078 SDFSUFNWUVEXAM-UHFFFAOYSA-N 456.700 5.925 0 50 JKAA COc1cc(Cl)ccc1[C@H](NC(=O)C1(C(F)(F)F)CC2(CCC2)C1)c1cccc(Cl)c1 1875343892 XSBXAFULZACUIN-LJQANCHMSA-N 472.334 6.720 0 50 JKAA O=C(CC1(c2ccc(C(F)(F)F)cc2)CC1)N[C@H]1CC2(CCCC2)Oc2ccc(Cl)cc21 1875346557 HJTCYLOTPQWZSN-FQEVSTJZSA-N 463.927 6.733 0 50 JKAA Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2onc3c2CCCC3)CC1 2356096819 GVAZOZVOVHSXHD-UHFFFAOYSA-N 479.584 5.401 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl 634855 ADRFUYSBZPKOOL-UHFFFAOYSA-N 459.370 5.095 0 50 JKAA CCOC(=O)c1c(NC(=O)c2sc3cc(C)ccc3c2Cl)sc(C(=O)N(CC)CC)c1C 656026 OKBRHXYEBFONKU-UHFFFAOYSA-N 493.050 6.144 0 50 JKAA CC1=CC(C)(C)Nc2ccc(OC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc21 708275 IIHUBEYEWFIAGO-RUZDIDTESA-N 466.537 5.107 0 50 JKAA aggregator CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 1058830 UFBLMAZQMMNXRW-UHFFFAOYSA-N 464.513 5.243 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(-c2ccccc2)cc1 1111678 KQCDVQNPNOZRNW-UHFFFAOYSA-N 462.958 6.060 0 50 JKAA CC1(C)[C@H](N(O)C(=O)Nc2cccc3ccccc23)N(c2cccc3ccccc23)C(=O)N1CC(=O)O 1231969 RGQBKWDXGZGQTF-VWLOTQADSA-N 498.539 5.348 0 50 JKAA O=C(Nc1cccc2[nH]c(C(F)(F)F)nc12)c1cc(Br)c(Br)s1 1431655 RTAYEWCLBVPKHN-UHFFFAOYSA-N 469.080 5.421 0 50 JKAA CC(C)c1cccc(C(C)C)c1NC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 1913233 YTQSOVQTNSCXNC-UHFFFAOYSA-N 489.999 7.378 0 50 JKAA COC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 2729057 KKCIZVXMKQOVRG-NTKDMRAZSA-N 493.694 7.158 0 50 JKAA O=C(CSc1nccc(-c2ccc(Br)cc2)n1)Nc1c(F)c(F)cc(F)c1F 2805541 BQUIEUJOHNHIMT-UHFFFAOYSA-N 472.261 5.193 0 50 JKAA Cc1ccc2oc(-c3cccc(NC(=O)COc4ccc(Br)cc4)c3C)nc2c1 3002459 CORSIAKJSGQESD-UHFFFAOYSA-N 451.320 5.892 0 50 JKAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N[C@@H](c3ccccn3)C(F)(F)F)c21 11789437 PUAJHMCBYIMSCL-QFIPXVFZSA-N 499.468 5.249 0 50 JKAA O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 13321643 OHITWCNMSIYBCI-UHFFFAOYSA-N 452.602 5.023 0 50 JKAA Cc1cccc(NC(=S)N[C@@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1 13468322 HCONHPDUTHSFBP-HXUWFJFHSA-N 480.848 5.490 0 50 JKAA O=C1[C@H]2CCCC[C@H]2C(=O)N1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 13615724 GWNAZGKJKWKYQR-GASCZTMLSA-N 460.477 5.010 0 50 JKAA C=Cc1ccc(Cn2nc(-c3cccc(Br)c3)cc2-c2cccc(Br)c2)cc1 13960567 VSBWMXYTRQFJGO-UHFFFAOYSA-N 494.230 7.433 0 50 JKAA COc1cccc(-c2cc3c(n(CC4CC4)c2=O)CCN(Cc2c(F)cccc2Cl)C3)c1OC 14541050 BPDUJDPKPKCBQC-UHFFFAOYSA-N 482.983 5.293 0 50 JKAA O=C(Nc1ccc(N2CCC(NCCn3ccc4ccccc43)CC2)cc1)c1ccccc1F 14997803 JUIHLLHBSGQYIF-UHFFFAOYSA-N 456.565 5.291 0 50 JKAA Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)c2c1 16392752 PLBVPPVCDNYRHP-UHFFFAOYSA-N 471.004 5.525 0 50 JKAA CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 17951819 FPAWZWCFCCVLGZ-BDTNDASRSA-N 450.947 5.113 0 50 JKAA Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccncc2)CCCC4)c1C 20417823 CSTYPHSIFCXCCA-UHFFFAOYSA-N 490.654 5.128 0 50 JKAA Clc1ccc([C@@H]2C=C(c3ccc(I)cc3)Nc3ncnn32)c(Cl)c1 100716675 NRQIHFHRCJIHJZ-INIZCTEOSA-N 469.113 5.246 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(C)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 248168024 SYTRKLHLMAFOPT-RDGATRHJSA-N 477.358 5.519 0 50 JKAA O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 621476559 UJTDYOXTXGBHEG-UHFFFAOYSA-N 470.329 5.469 0 50 JKAA CC(C)[C@@H](NC(=O)c1cc(COc2ccc(Cl)cc2Cl)on1)c1ccc(C(F)(F)F)cc1 1875330252 UIJPNBZZBMFDNQ-HXUWFJFHSA-N 487.305 6.706 0 50 JKAA FC(F)(F)[C@H]1CCC[C@@H](Cc2nc(-c3nccs3)nn2-c2cc(Cl)cc(Cl)c2)O1 1875349119 NICMHQFLLHCGEE-UONOGXRCSA-N 463.312 5.740 0 50 JKAA C[C@H](NC(=O)c1ccc(N2CC[C@@H](CC(F)(F)F)C2)nc1)c1cccc(Br)c1 1875360658 DWTXMMDTDISAIG-KBPBESRZSA-N 456.306 5.114 0 50 JKAA COc1ccc(-c2oc3c(c2CC(=O)NCCc2c[nH]c4ccccc24)c(=O)oc2ccccc23)cc1 2049252116 ZZLNOLNEXRMVOA-UHFFFAOYSA-N 492.531 5.598 0 50 JKAA CCOC(=O)c1sc(SCc2ccccc2)c2c1C[C@H](c1ccc(OC)cc1)C[C@@H]2O 2080318056 YKWUJKXPAKQDNW-RXVVDRJESA-N 454.613 5.989 0 50 JKAA Cc1c(Br)cccc1Cc1nc(-c2cc3cc(Br)ccc3[nH]c2=O)no1 2325863337 DVBBUZBPHPJUMK-UHFFFAOYSA-N 475.140 5.002 0 50 JKAA Fc1ccc2c(c1)C1=C([C@H](c3ccccc3)O2)[C@@H](c2ccc(Br)cc2)N2NC=NC2=N1 638134 RYXJLQPYRVIRSQ-PKTZIBPZSA-N 475.321 5.392 0 50 JKAA O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCCCC1 681678 RPOYHWLEVNVGSV-ZIAGYGMSSA-N 491.739 5.585 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1nnc2n1CCCCC2)c1ccc(Cl)cc1 720350 LBVYHFOFQQNAAI-UHFFFAOYSA-N 464.784 6.203 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC4CCCCC4)c(Cl)c3n2)cc1OC 848641 SKTAZRSBZPTXIX-UHFFFAOYSA-N 482.890 5.148 0 50 JKAA Cc1cc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1 890899 OBMDHPWRQBITTP-UHFFFAOYSA-N 487.482 5.526 0 50 JKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3nc4nc(C)cc(C(F)F)n4n3)c2C(=O)OC)C1 1003038 GJIHHMUYZUYVDG-GFCCVEGCSA-N 491.564 5.012 0 50 JKAA CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 1140994 AWHRLEHQZZXMQJ-UHFFFAOYSA-N 462.358 5.729 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2cccc3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1 1197924 QJPMWPUUGVBXIQ-UHFFFAOYSA-N 474.582 5.381 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)ccc1I 1202770 DZWPCWODYJMXKD-UHFFFAOYSA-N 470.026 5.325 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1COc1ccc(NC(C)=O)cc1 1239455 OMJNHHOTHQLHNZ-LJAQVGFWSA-N 493.563 6.004 0 50 JKAA Cc1c(OC(=O)c2cccs2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc12 1763567 LOHIIONNJDKVBW-UHFFFAOYSA-N 461.564 6.782 0 50 JKAA biogenic Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)cc1 2078804 TVVRBRUXSFBWEW-UHFFFAOYSA-N 474.354 6.321 0 50 JKAA CCc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCCCCCCC3)cs1 2807778 SCIGVEFVDCFCRA-UHFFFAOYSA-N 461.693 7.409 0 50 JKAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 2840801 LIRGYFKTMJRNDO-UHFFFAOYSA-N 455.798 5.580 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1 2853910 YGOJFTIVHPUWHL-UHFFFAOYSA-N 488.634 6.056 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 2861422 JOCBTPRCSOMIKU-UHFFFAOYSA-N 485.381 6.472 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)c1ccc2c(c1)CCCC2 2863065 FDBUIWICHXBYPP-UHFFFAOYSA-N 453.611 5.771 0 50 JKAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4C(F)(F)F)c3N2)cc1 2945123 TZVYXLGXPKHIIR-ZWKOTPCHSA-N 468.401 6.123 0 50 JKAA Cc1ccc2oc(-c3cccc(NC(=O)COc4c(C)cc(Cl)cc4Cl)c3C)nc2c1 2969214 NNMIDXGZQJFCAA-UHFFFAOYSA-N 455.341 6.744 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1Br 2994777 IKRFWONNENBKEM-UHFFFAOYSA-N 496.839 5.752 0 50 JKAA O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 3130037 ZYGHVXVVFTXCOA-UHFFFAOYSA-N 477.347 7.290 0 50 JKAA CCCCCCc1ccc(NC(=S)N[C@@H](NC(=O)OCC)C(Cl)(Cl)Cl)cc1 4558613 MLGZUWZHERNCBO-HNNXBMFYSA-N 454.851 5.538 0 50 JKAA Brc1c(-c2ccccc2)nc2n1NC(c1ccc(Oc3ccccc3)cc1)=CS2 5298022 FBHRVBQMVMAVEH-UHFFFAOYSA-N 462.372 6.753 0 50 JKAA O=C(CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)N1N=CC[C@H]1c1ccccc1 9850300 LGHIJNKLBAFOHM-QFIPXVFZSA-N 458.974 6.002 0 50 JKAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)c3cccs3)C2)cc1)Cc1cccc2ccccc12 11813734 FDZNUPNYFWTXIT-DEOSSOPVSA-N 484.665 6.465 0 50 JKAA FC(F)(F)c1cccc(-c2cncnc2C2CCN(Cc3cnn(-c4ccccc4)c3)CC2)c1 12002197 NLFJJLFETOXPST-UHFFFAOYSA-N 463.507 5.728 0 50 JKAA CN(Cc1ccc(OC2CCN(C(=O)Cc3ccsc3)CC2)cc1)Cc1cc2ccccc2s1 12039374 ZOHUZFPPBZBLRV-UHFFFAOYSA-N 490.694 6.207 0 50 JKAA CN(Cc1cccc(OC2CCN(C(=O)CC3CCCC3)CC2)c1)Cc1nnc(-c2ccccc2)o1 12158877 FIKICZFCDSBMDG-UHFFFAOYSA-N 488.632 5.319 0 50 JKAA C[C@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)c1ccccc1 12384147 POKHPFXYRUQYKO-NIJXNBFTSA-N 461.311 5.224 0 50 JKAA CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@](C)(CNC(=O)c3ccccc3-c3ccccc3)[C@H]1CC2 13858030 ZNZBVPWKVSFDBC-QYAQUCTESA-N 465.681 7.917 0 50 JKAA O=C(C1CCC1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccsc2)C1 14992748 GISKONAPMQIZPJ-UHFFFAOYSA-N 453.991 6.169 0 50 JKAA CN(Cc1ccccc1)c1nc(-c2ccsc2)ccc1C(=O)NCc1cn2ccccc2n1 19789627 UVUWENVTTUWYEF-UHFFFAOYSA-N 453.571 5.024 0 50 JKAA Cc1cc(Cl)ccc1OCn1ccc(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C)cc2)n1 20608077 ZXQSBWBKPCSQJT-UHFFFAOYSA-N 489.885 5.647 0 50 JKAA O=C1CC[C@@H](N2CCC[C@]3(CCCN(Cc4ccccc4)C3)C2)CCN1Cc1ccc(F)cc1F 39380773 KAQNUIHWNDCARO-UHSQPCAPSA-N 481.631 5.224 0 50 JKAA C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 101634268 ARJHZMLXKSXNKK-CGWFDZAZSA-N 467.952 5.666 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@@H]1[C@H]3CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]3(C)CC[C@H]12 253609149 CCNIYQVWQJGGBH-OXFMBYDQSA-N 488.753 7.581 0 50 JKAA O=C(c1cccc(F)c1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 299783539 WEMFYXMSPGIOMD-RUZDIDTESA-N 451.513 5.408 0 50 JKAA O=C(O)[C@@H]1Cc2ccc(Br)cc2CN1C(=O)c1ccc(Oc2cccc(Cl)c2)cc1 1875343567 NKWNCJKYJNYCIL-NRFANRHFSA-N 486.749 5.547 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2cccc(Cl)c2)CC1 663227 DPKCHQOPFHKJPB-UHFFFAOYSA-N 450.753 5.573 0 50 JKAA Cc1ccc(N2C(=O)c3ccccc3N[C@@]23C(=O)N(Cc2ccccc2F)c2ccccc23)cc1 720266 UKWYBAWNVISRHK-GDLZYMKVSA-N 463.512 5.606 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 862310 FNBBVEOXLRWLNL-ZQFKLAOWSA-N 462.332 5.133 0 50 JKAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(OCc4ccc(F)cc4)c3)C2=O)c1 1157081 GZWTUQIVIMJBOM-UCQKPKSFSA-N 476.529 5.388 0 50 JKAA O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1ccccc1Cl 1168494 TZSVLBMUZTUIOW-UHFFFAOYSA-N 457.946 5.354 0 50 JKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1cccc(Br)c1 1169992 QTHQRXWFJUDVFO-UHFFFAOYSA-N 467.348 5.088 0 50 JKAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)nc21 1186352 DKOLXISQGDNZFY-UHFFFAOYSA-N 460.588 5.244 0 50 JKAA Cc1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c(Br)c1 2081501 RALQUKJFMWKBDU-UHFFFAOYSA-N 496.202 6.988 0 50 JKAA CCOc1cccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)c3ccccc3n2)c1 2111316 SNCQDHBUEZBDII-HXUWFJFHSA-N 452.598 7.089 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 2182403 PIKDVUDJPOAQGI-GOSISDBHSA-N 492.641 6.178 0 50 JKAA O=C(Nc1ccc(Br)cc1Br)c1cc(Cl)cc(Cc2ccccc2)c1O 2506200 MQKNAPHCDARWDY-UHFFFAOYSA-N 495.598 6.414 0 50 JKAA CCOC(=O)c1c(N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)sc2c1CCC2 2678276 AKSGTGZMWGLIPZ-IBGZPJMESA-N 475.825 5.260 0 50 JKAA COc1ccc(-c2nc3c4ccccc4ncn3n2)cc1COc1ccc(Br)cc1 2806986 QMBQDKOIHMZXDY-UHFFFAOYSA-N 461.319 5.295 0 50 JKAA COc1ccccc1OCCCn1cc(/C=C2/N=C(c3ccccc3)OC2=O)c2ccccc21 2823296 QZHSMDMCCLFOOZ-PTGBLXJZSA-N 452.510 5.464 0 50 JKAA CCOc1ccc(C(=O)Nc2cc(-c3cc4ccccc4oc3=O)ccc2OC)cc1Br 2865864 DXOYFMSWLWVRBC-UHFFFAOYSA-N 494.341 5.882 0 50 JKAA COc1ccc([C@@H](Nc2ccc(Br)cc2)P(=O)(OC(C)C)OC(C)C)cc1 3082255 JHCPZHWRNYYBGJ-FQEVSTJZSA-N 456.317 6.612 0 50 JKAA CCc1nnc(NC(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)s1 6391762 MQIMDRSZUPFCIN-UHFFFAOYSA-N 455.512 5.292 0 50 JKAA Cc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 9720869 GZXCPOAIHGTVGA-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA C[C@@H]1CN(C(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CC[C@@H](C(C)(C)C)C3)C[C@@H](C)O1 9994958 RXFOSENFAIOFRV-JFIYKMOQSA-N 472.626 5.540 0 50 JKAA O=C1CC[C@H](N2CCC[C@@]3(CCCN(Cc4ccccc4)C3)C2)CCN1Cc1ccc(F)cc1F 11871256 KAQNUIHWNDCARO-LITSAYRRSA-N 481.631 5.224 0 50 JKAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccc3[nH]c(C)c(C)c3c2)ccc1O[C@H]1CCOC1 12456802 RMPUHRJXIRCGTN-DEOSSOPVSA-N 485.584 5.199 0 50 JKAA Cc1cc(=O)c(C(=O)NC2CCCC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 14987854 XWILTWRBLOZWIW-NRFANRHFSA-N 471.047 5.923 0 50 JKAA CC(C)CCn1cnc2sc3c(c2c1=O)CC[C@H](N(C)Cc1nc2ccccc2s1)C3 14995754 BIBCBFKKPPKFRV-INIZCTEOSA-N 452.649 5.103 0 50 JKAA COc1ccc(/C=C2\N=C(S)N(Cc3ccco3)C2=O)cc1COc1cccc2cccnc12 20602064 BWIUKLHUDCISIQ-STZFKDTASA-N 471.538 5.085 0 50 JKAA CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1 96170449 KLRRGBHZCJLIEL-UHFFFAOYSA-N 473.580 6.321 0 50 JKAA in-man C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118922791 DFOFHELKYLKULT-GSVTWBAMSA-N 476.654 5.923 0 50 JKAA Cc1cccc(C2=NN(c3nc(-c4ccc(Cl)cc4)c4ccccc4n3)[C@@H](c3cccc(F)c3)C2)c1 170614145 MHJCMGYGUBJRIU-MUUNZHRXSA-N 492.985 7.753 0 50 JKAA C[C@H](c1nn(CN(C)[C@H](C)c2nc3ccccc3s2)c(=S)n1-c1ccc(F)cc1)N(C)C 229648344 WSEKAOIJNLNYJY-HZPDHXFCSA-N 470.643 5.425 0 50 JKAA O=C(O)CCC(=O)N1N=C(c2cc(Cl)ccc2Cl)C[C@H]1c1ccc(Br)cc1 241869026 STVGXIHRBYAVSP-KRWDZBQOSA-N 470.150 5.298 0 50 JKAA CN(C)c1cccc(C2=NN(C(=O)/C=C/c3ccccc3)[C@@H](c3ccc(Br)cc3)C2)c1 252496430 PHXZCEJEBREPLV-XAJMEMKASA-N 474.402 5.906 0 50 JKAA O=C1C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263585901 NRNOIJZZYJOCDE-IBGZPJMESA-N 496.446 5.998 0 50 JKAA biogenic O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 1775975335 ACBNUKXLSLNQOB-UXHICEINSA-N 450.321 6.713 0 50 JKAA Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2c(c1)[C@](C)(c1ccccc1)CC(C)(C)N2 1848442455 ROEUPKXOHWIAHB-PMERELPUSA-N 471.620 5.997 0 50 JKAA Cc1ccc2c(c1)N(C(=O)COc1ccc3c(C)cc(=O)oc3c1)C(C)(C)C[C@@]2(C)c1ccccc1 1848442484 ZFFGMSJXLQXQNN-HKBQPEDESA-N 481.592 6.310 0 50 JKAA CC(C)c1ncc(OCc2ccccc2)c(C(=O)NC(C)(C)c2ccc(C(F)(F)F)cc2)n1 1875330164 QRUREGWQNKHBJE-UHFFFAOYSA-N 457.496 5.863 0 50 JKAA O=C(C[C@H]1Cc2ccccc2NC1=O)N[C@@H](CCc1ccccc1)c1ccc(Cl)c(Cl)c1 1875346688 LSFAEWALETWLPL-YKSBVNFPSA-N 467.396 5.985 0 50 JKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cc(Cc2ccccc2)[nH]n1 2325825071 CNBHQHZGRHBBJC-RUZDIDTESA-N 478.379 5.762 0 50 JKAA O=C(N[C@@H](c1ccc2c(c1)OCCO2)c1ccccc1Cl)c1cnoc1Cc1ccccc1 2325825563 VHEMBIGACMLDFU-VWLOTQADSA-N 460.917 5.209 0 50 JKAA CC[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1CC)C(=O)Nc1ccc(C(C)=O)cc1 1114873 IENOMLONXHQAEV-XMMPIXPASA-N 472.614 5.754 0 50 JKAA O=C(CCc1ccccc1)Nc1ccc(C(=O)c2ccccc2)cc1NC(=O)CCc1ccccc1 1165014 CHEWMOQJKCGNMN-UHFFFAOYSA-N 476.576 6.060 0 50 JKAA CCn1c(NCc2cc(Br)ccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21 1174961 NJESQUAZKGQFAY-UHFFFAOYSA-N 499.434 5.540 0 50 JKAA aggregator O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(Cl)c(Cl)c1 2079934 RGBCSLKASNGYEM-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CC[C@H](c1ccccc1)C2 2759770 FZKPQUVPKDKMHH-HNNXBMFYSA-N 470.388 5.822 0 50 JKAA O=C(Nc1cc(Cl)ccc1Cl)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 2846276 BLXPGRBANHGTMT-UHFFFAOYSA-N 466.324 5.870 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1 2977328 MEWSTXKEGMUDPS-JOCHJYFZSA-N 462.962 5.996 0 50 JKAA N=C(S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 8443079 PIDIBXHLORHODD-XZOQPEGZSA-N 489.000 5.491 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3cc4occc4n3C)n2-c2ccccc2C)c(Cl)c1 8590173 IMKDIGMDKWGCNU-UHFFFAOYSA-N 492.004 6.020 0 50 JKAA CCOc1ccc2nc(N3CCC[C@@H](C(=O)Nc4cc(Cl)c(OC)cc4OC)C3)sc2c1 8605104 HRIWGYKSIKGAES-CQSZACIVSA-N 475.998 5.221 0 50 JKAA COc1ccc(Cc2nc3ccccc3n2C2CCN(Cc3cccn3-c3nccs3)CC2)cc1 11912174 JFCDFRRFHZRHLV-UHFFFAOYSA-N 483.641 5.720 0 50 JKAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCCC[C@H]4c4cccnc4)c3C3CC3)n2)c(C)s1 12049010 JAAXGPDGAADHNN-DEOSSOPVSA-N 484.629 5.647 0 50 JKAA O=C([C@@H]1CC12CCN(Cc1ccc(-c3cccc(Cl)c3)o1)CC2)N1CCN(c2ccccc2)CC1 12056196 SBJHVGPCOWCRNE-SANMLTNESA-N 490.047 5.551 0 50 JKAA COc1ccc2cc(CN(C(=O)c3cc(C)nn3C)C3CC3)c(-c3ccc(Cl)cc3)nc2c1 12079144 UMCFQCHNBXNXCC-UHFFFAOYSA-N 460.965 5.411 0 50 JKAA COc1cccc(-n2c(SC)nnc2C2CCN(C/C(Cl)=C/c3ccccc3)CC2)c1 14978281 OAZHRCJEZDCVBL-HKWRFOASSA-N 455.027 5.457 0 50 JKAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc(OC)cc2)C(=O)Nc2ccc(OC)cc2)cc1 16115667 AAGTXXVICYWYCZ-LGUFXXKBSA-N 474.557 5.292 0 50 JKAA Clc1ccccc1[C@@H](c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 20033424 KYPSJWDVTHREPF-AREMUKBSSA-N 481.003 5.381 0 50 JKAA CCC(=O)N1CCCC[C@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55154847 SBNBYIKBERMBCK-DEOSSOPVSA-N 470.057 5.222 0 50 JKAA COc1cc(OC)cc([C@@H]2CC(c3c(-c4ccccc4)c4cc(C)ccc4[nH]c3=O)=NN2C(C)=O)c1 170615677 WSKYTNZPEYOGDD-SANMLTNESA-N 481.552 5.218 0 50 JKAA COc1nc2ccc(Br)cc2cc1[C@H](C(=O)c1cccc2ccccc12)c1ccccc1 199391005 CNSCLWBBEGSWIM-AREMUKBSSA-N 482.377 7.174 0 50 JKAA O=C1C[C@H](c2ccccc2OCc2ccccn2)c2c(ccc(C(=O)c3ccccc3)c2O)O1 253394645 AEYVMHRVPBMAPX-JOCHJYFZSA-N 451.478 5.038 0 50 JKAA CC(=O)CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253611211 IEVKDEIMGJZYNI-YYEBDXQFSA-N 470.738 7.919 0 50 JKAA O=C(NCc1ncc(C(F)(F)F)cc1Cl)[C@H](c1ccccc1)N1CCC(C(F)(F)F)CC1 261495023 OONNBEJCKLOSLY-SFHVURJKSA-N 479.852 5.386 0 50 JKAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)ccc1OC(C)C 409413521 FVRIETPZAHMFIQ-VWLOTQADSA-N 473.573 5.868 0 50 JKAA O=C(O)[C@@H]1CS[C@@H](c2ccccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527917 GUZHZPXRBVDHRG-GOTSBHOMSA-N 465.958 5.790 0 50 JKAA CCCCC1CCC(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)CC1 1857799496 GSBLJFDJVSWTRW-UHFFFAOYSA-N 480.052 6.814 0 50 JKAA CCS[C@@H](C)c1nc(-c2cc(F)cc(F)c2)nn1-c1ccc(S(=O)(=O)C(F)F)cc1 1875348719 ZVDMZUHHXDAQEA-NSHDSACASA-N 459.490 5.023 0 50 JKAA Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(NC(=O)c3cccc4ccccc34)s2)cc1 2050024903 HFFWFHCZYZHCSK-UHFFFAOYSA-N 463.562 6.776 0 50 JKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccncc1Br 2325825149 GMMYGOQFAYGXSB-HXUWFJFHSA-N 478.173 5.605 0 50 JKAA CSc1ccccc1-n1nc(C[C@H]2C[C@H]3CC[C@H]2C3)nc1-c1ccccc1COC1CCOCC1 2325840316 XENTYSQHWOWWBJ-QNWVGRARSA-N 489.685 6.331 0 50 JKAA Cc1ncc(COC(=O)c2csc(-c3ccc(Br)s3)n2)n1-c1ccccc1 2325862359 RBYDGFDKJXHGPX-UHFFFAOYSA-N 460.378 5.485 0 50 JKAA CCCCc1oc2ccccc2c1C(=O)N[C@@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 2325862758 HSQANWLZWPYJGU-HSZRJFAPSA-N 460.618 5.719 0 50 JKAA CN(CCc1cn2ccccc2n1)C(=O)c1cccc(-c2ccccc2-c2ccc(C(C)(C)C)cc2)c1 2325900063 JREZYPALJVKHCO-UHFFFAOYSA-N 487.647 7.281 0 50 JKAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl)N1CCCCC1 845268 QNNKXSYOYPYKBQ-UHFFFAOYSA-N 487.707 5.457 0 50 JKAA Cc1cc(C)cc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2ccccc2)c1 1171256 CXBPPPZBEMLBQT-UHFFFAOYSA-N 487.419 5.208 0 50 JKAA CC(C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccc(Br)cc1 1175219 SHGFGTRFGPLOMH-JOCHJYFZSA-N 494.389 5.095 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 1248588 COGWCFWDQGACIC-UHFFFAOYSA-N 494.418 5.385 0 50 JKAA Cc1cccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c1 2031036 APWHYZMVGGNJDA-UHFFFAOYSA-N 454.267 5.660 0 50 JKAA CCOC(=O)c1c(NC(=S)NC(=O)c2cc(SC)ccc2Cl)sc2c1CC[C@H](C)C2 2109148 XNDRHKMFQKSONC-NSHDSACASA-N 483.080 5.552 0 50 JKAA COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)c1 2542266 FQXZFXWNCSZHQP-DHIUTWEWSA-N 478.961 5.223 0 50 JKAA CN(C)S(=O)(=O)c1ccc(-c2csc(NC(=O)c3sc4ccccc4c3Cl)n2)cc1 2703863 YOMFULBBGACUQQ-UHFFFAOYSA-N 478.020 5.181 0 50 JKAA COc1ccc(N(C(=O)c2ccc(C)cc2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1 2840618 ZJSVUAVOTHMUQL-UHFFFAOYSA-N 470.613 6.609 0 50 JKAA CCc1cc(I)ccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 2850388 XFBHJHOHNLQYMZ-SNVBAGLBSA-N 464.130 5.566 0 50 JKAA CCc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 2871363 AEKRRYBWCOIYBY-UHFFFAOYSA-N 466.603 5.017 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)cc3)cs2)cc1Br 2997574 WQWZUGCBUFSPNR-UHFFFAOYSA-N 492.420 5.107 0 50 JKAA Cc1cc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)ccc1Br 3085967 UBIFNZDCNXMBPN-UHFFFAOYSA-N 471.949 6.322 0 50 JKAA COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)N[C@H](C)c1nccs1 3819294 SHPFDGWALWEPGS-CQSZACIVSA-N 480.546 5.392 0 50 JKAA in-vitro COc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OCc1ccccc1 8697919 ZCPUNUDOSMRHEV-UHFFFAOYSA-N 456.508 5.615 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)sc2c1CCC2 8768934 HAZKKAPSZUFQNZ-OAHLLOKOSA-N 485.005 5.947 0 50 JKAA COc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2ccc(C)cc2)cc1 9089434 NHNIXSAWFZSSEP-UHFFFAOYSA-N 455.561 7.443 0 50 JKAA Clc1ccc([C@@H](c2ccccc2Cl)n2nnnc2C2(NCc3ccccc3)CCCCC2)cc1 9969701 QHQBSEPBNNSUCX-VWLOTQADSA-N 492.454 6.567 0 50 JKAA COc1cc(CN(C(=O)c2ccc(-n3cccn3)cc2)C2CCCC2)ccc1OC[C@@H]1CCCCO1 12038835 KZMPYRGHVMKFTQ-SANMLTNESA-N 489.616 5.414 0 50 JKAA COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)cc1 12447688 MBWXTTPEUIKTQQ-MSOLQXFVSA-N 478.902 5.444 0 50 JKAA CCCOc1cccc(C(=O)Nc2cc(NC(=O)c3cccc(OCCC)c3)cc(C(=O)O)c2)c1 13957488 ABBPDJLEBGICKB-UHFFFAOYSA-N 476.529 5.467 0 50 JKAA CC(=O)Nc1cc(CNCc2ccc(-c3cccc(Cl)c3)o2)cc(C(=O)N2C[C@H](C)O[C@H](C)C2)c1 15003328 MNXYTXNZGFMZER-HDICACEKSA-N 496.007 5.098 0 50 JKAA CC1=C(CCN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)C(C)(C)CCC1 15006419 ZQGBEHCIKXMYOO-CVDCTZTESA-N 454.684 5.539 0 50 JKAA OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(Br)cc2)CC1 20509428 FLKNAPIWLHVOMF-UHFFFAOYSA-N 481.459 5.794 0 50 JKAA O=C(COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccc(-c2ccccc2)cc1 239434014 YWVHPAZXWVVKIL-DSJQIVRYSA-N 475.544 5.173 0 50 JKAA CC1(C)CC[C@@]2(C(=O)O)[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[C@H]2O 248342573 YKOPWPOFWMYZJZ-RNLRQEFRSA-N 472.710 6.204 0 50 JKAA biogenic CC(C)(O)[C@H]1OC[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C[C@H]1O 255262716 RNETYSXHFSDFMM-VRUJEOEASA-N 472.710 5.698 0 50 JKAA biogenic CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)NCCOc2ccccc2)cc1F 1775965277 QZADUPCBUIIBIE-ZEQRLZLVSA-N 485.559 5.376 0 50 JKAA COc1cc(-c2nnc(NC(=O)[C@H]3C[C@H]3c3ccccc3)s2)ccc1OCc1ccccc1F 1857798847 DCNGCDKFOGSNAS-PMACEKPBSA-N 475.545 5.674 0 50 JKAA O=C(O)c1cccc(-c2cccc(NS(=O)(=O)c3cccc(Sc4ccccc4)c3)c2)c1 1875351511 YXVYZGSEJIEWIU-UHFFFAOYSA-N 461.564 6.004 0 50 JKAA CCN1C(=O)C[C@@H](C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)[C@H]1c1cccc(C)c1 1875352523 KIDBEVWOXKVAFK-SHQCIBLASA-N 481.621 6.334 0 50 JKAA CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc1 631191 PLVNQIZXODJGMM-UHFFFAOYSA-N 464.465 5.157 0 50 JKAA COC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 940287 VRWZDWIYOQAHKL-UHFFFAOYSA-N 459.170 5.512 0 50 JKAA CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 1058286 OVFQHIZVBFNOHO-ZDUSSCGKSA-N 465.406 5.397 0 50 JKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 1205326 KFUDKOGJEINCRC-ZDUSSCGKSA-N 480.636 5.781 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)c3cccc(OC)c3)n2-c2ccc(Cl)cc2)cc1 1237575 AXCFSKKXISSYEY-UHFFFAOYSA-N 465.962 5.580 0 50 JKAA COc1ccc(C(=O)C[C@H](Sc2ccc(Br)cc2)c2ccc(Cl)cc2)cc1 2077452 YDDKQAONJFLXBP-QFIPXVFZSA-N 461.808 7.218 0 50 JKAA CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 2260816 NVVNLFYGMPFWPV-IVZQSRNASA-N 485.964 5.958 0 50 JKAA O=C(N[C@H](Nc1cccc(Cl)c1Cl)C(Cl)(Cl)Cl)c1cccc2ccccc12 2282891 JCRIGJRJJVYCAW-SFHVURJKSA-N 462.591 6.685 0 50 JKAA COc1cc2c(-c3ccccc3Br)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 2290916 DACJXLQPKGMTTO-UHFFFAOYSA-N 474.358 6.329 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 2684723 KUHGJZBRNYSVCO-UHFFFAOYSA-N 454.477 5.684 0 50 JKAA CCCc1ccc([C@H](C)NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)cc1 2783030 FRYKJYUHHNNDBK-QFIPXVFZSA-N 450.626 7.544 0 50 JKAA CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 2789236 VWIYZMYJTYKXKI-FQEVSTJZSA-N 485.433 5.354 0 50 JKAA CC1(C)COP(=O)([C@@H](Nc2ccc(Br)cc2)c2ccc(Br)cc2)OC1 2810188 GCNWVDQYJQTCGF-QGZVFWFLSA-N 489.144 6.588 0 50 JKAA O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccccc1I 2837232 RCUWQEXVTMTLKI-UHFFFAOYSA-N 474.685 6.005 0 50 JKAA Cc1sc(N(C(=O)C2CCCCC2)c2ccccc2Br)nc1-c1ccccc1 2839054 XTESAUVDNBEVME-UHFFFAOYSA-N 455.421 7.126 0 50 JKAA CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Oc3ccccc3)c2)s1 2842287 MYYCLXUOIQBEEC-QHCPKHFHSA-N 495.560 6.310 0 50 JKAA Brc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(Br)n1 4352763 XXGYCEHPOQAPKF-UHFFFAOYSA-N 468.192 6.248 0 50 JKAA in-vitro COc1cccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 8612871 AEMJEAJDHQWAJY-HHHXNRCGSA-N 499.563 5.224 0 50 JKAA O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1-c1ccc(Cl)cc1Cl 8927084 FIWIKXOPZLAHRB-KPKJPENVSA-N 472.169 6.625 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2cccc(Cl)c2)cc1 9847163 PELQHVHEYBVAAA-UHFFFAOYSA-N 480.973 5.336 0 50 JKAA O=C1c2cccc(N3CCN(C[C@@H]4CC=CCC4)CC3)c2C(=O)N1Cc1nc(-c2ccccc2)cs1 12135386 NMYURDAVPHIMBY-OAQYLSRUSA-N 498.652 5.085 0 50 JKAA CSCCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cc(Cl)ccc2F)CC1 12155778 NVEWZEIBFCZOCN-HSZRJFAPSA-N 495.035 5.293 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@H](C)Cc3ccc(F)cc3)cnc2n1CC(C)C 14533519 VVDCDZVDQICSDV-QGZVFWFLSA-N 492.551 5.506 0 50 JKAA COCCCN(Cc1cc2ccc(SC)cc2nc1-c1cccc(C)c1)C(=O)[C@@H]1CCCO1 15003377 VEUDJOWYTKCXHG-VWLOTQADSA-N 464.631 5.476 0 50 JKAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1)[C@@H]1CCCN1C(=O)OCc1ccccc1 17208617 YYOUDKKACHXGFL-QHCPKHFHSA-N 485.492 5.292 0 50 JKAA O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 18245017 PHACWRYIYIAOLP-GJZGRUSLSA-N 463.748 5.155 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 36352135 HEBAGMRSQMHYQB-GGAORHGYSA-N 469.766 6.353 0 50 JKAA Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2 71789385 DNVXATUJJDPFDM-QGZVFWFLSA-N 456.999 5.531 0 50 JKAA in-vitro O=C([C@@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)N1c2ccccc2Sc2ccccc21 100115677 ZICNLPYUTLVRCI-ZFGGDYGUSA-N 482.605 5.602 0 50 JKAA Cc1nn(-c2ccc(F)cc2)c(O)c1C(c1ccc(O)cc1)c1c(C)nn(-c2ccc(F)cc2)c1O 100956366 NLOMYDBWAXDNKV-UHFFFAOYSA-N 488.494 5.250 0 50 JKAA O=C(CSc1cccc[n+]1[O-])N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 111116141 RHTMWTJKVCHFLS-OLTPAFFXSA-N 455.583 5.235 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)c(Br)c2)cc1 248178220 BOVSVCUIZZRMRD-URXFXBBRSA-N 499.792 6.362 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@@H]1[C@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 253609150 CCNIYQVWQJGGBH-QFUHLVPISA-N 488.753 7.581 0 50 JKAA CC(C)c1nc(N2C[C@H]3CC[C@H]2[C@@H](NC(=O)[C@H]2CCCCC24CCC4)C3)cc(C(C)(C)C)n1 1875336265 BCXVDEZXXHAPBO-LRSLUSHPSA-N 452.687 5.732 0 50 JKAA CC(C)Cc1cc(N2CCC3(CC2)C[C@H](C)N(C(=O)[C@@H]2CC[C@@H]4CCCC[C@H]4C2)C3)ncn1 1875336666 JHPYJOIXPBQVPK-NEWJYFPISA-N 452.687 5.489 0 50 JKAA CC(C)(C)OC(=O)[C@@H]1C[C@]12CC[C@H](C(=O)N[C@@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1)C2 1875362125 RYBHVECKUUBDIT-GDQCPBPISA-N 476.608 5.145 0 50 JKAA CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]3C[C@@H](O)[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3C[C@H](O)[C@@H]12 2084393508 FPALOOPZBKHSKG-NVSQMNNWSA-N 462.715 5.081 0 50 JKAA O=C(Nc1cccc(CNCc2cc(Br)c3c(c2)OCCO3)c1)c1ccc(Cl)cc1 2325718561 MHVLTPYSNHZEOS-UHFFFAOYSA-N 487.781 5.416 0 50 JKAA O=C(CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)NC1(c2ccc(Cl)cc2)COC1 2325852755 RKLVALXEGQWDAB-UHFFFAOYSA-N 485.992 5.839 0 50 JKAA COc1cccc(C(C)(C)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)c1 2325861326 MSUSKIMCDCLSBT-UHFFFAOYSA-N 477.568 5.215 0 50 JKAA COc1ccc(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)c(Cl)c2)N3)cc1 674443 UEMLIIKJLWTKDB-PKOBYXMFSA-N 499.320 5.789 0 50 JKAA Cc1cccc(OCC(=O)Nc2ccc(-c3ccc(NC(=O)COc4cccc(C)c4)cc3)cc2)c1 701849 MPSKALFNMPXAQJ-UHFFFAOYSA-N 480.564 6.005 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1Cl 878984 YZGUTFAUTPBXPM-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA O[C@H](c1ccccc1)c1nnc(SCc2ccc(Br)cc2)n1-c1ccccc1 1088853 DEGIJCSGMQZKMP-HXUWFJFHSA-N 452.377 5.404 0 50 JKAA Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2Br)cc1C 1188647 FKIYSQQTRDSTCX-UHFFFAOYSA-N 489.373 5.756 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1Cl 1254561 LCSKYHAVTLBVEL-UHFFFAOYSA-N 465.966 5.031 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c(Cl)c1 2880956 TTZVPOVUXRBWMR-UHFFFAOYSA-N 463.946 5.774 0 50 JKAA O=C(N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccccc1F 2952903 ZZZZSOUGOPDSEJ-CQSZACIVSA-N 499.620 5.001 0 50 JKAA FC(F)(F)c1cc(-c2ccccc2)nc2c(-c3cccc4ccccc34)c(Cc3ccccc3)nn12 2965450 ZWXDIERSJPNRTF-UHFFFAOYSA-N 479.505 7.826 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1Cl 2982586 YFCRNXLXPRZUFN-UHFFFAOYSA-N 468.003 6.061 0 50 JKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc(Br)c1 2982872 RSGIBTWXAGEBOF-UHFFFAOYSA-N 482.428 6.161 0 50 JKAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OS(=O)(=O)c3ccc(Cl)cc3)ccc12 2989216 WCUVFNLQSKGCED-UHFFFAOYSA-N 454.931 5.422 0 50 JKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(I)ccc1Cl 2997305 WTFINBCIFRYQAI-UHFFFAOYSA-N 460.020 5.869 0 50 JKAA O=C(N[C@H](C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1)OCc1ccccc1 2997772 TWGLVZPQOQZSLG-SANMLTNESA-N 483.520 5.245 0 50 JKAA Cc1c(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)oc2ccccc12 2998622 AOPLXHVPYPBFFK-UHFFFAOYSA-N 496.375 6.983 0 50 JKAA N=C1S/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)C(=O)N1c1nccs1 8867254 JIZPJKOXWHMQHU-RQECEPOMSA-N 455.870 6.131 0 50 JKAA Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)CCOc2ccccc2)CC1 12245479 ZQDUFWCNHQQWQJ-UHFFFAOYSA-N 478.596 5.689 0 50 JKAA Fc1ccc(CSc2nnc(C3CCN(Cc4ccccc4)CC3)n2C[C@H]2CCCO2)cc1 14965889 YLSINMNLUQMAKK-XMMPIXPASA-N 466.626 5.268 0 50 JKAA O=C(c1cncs1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 14998830 ADCTXYGNLGMQGQ-OAQYLSRUSA-N 485.005 5.446 0 50 JKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2cccnc2)nc2c(C)cccc12 20418373 AQKQYYHQVVZDGR-UHFFFAOYSA-N 465.532 5.858 0 50 JKAA Cc1ccccc1N[C@@H](NC(=O)c1cccc(I)c1)C(Cl)(Cl)Cl 25578400 HBNTWWDXIMKWAF-HNNXBMFYSA-N 483.564 5.138 0 50 JKAA O=C1N=C(SCC(=O)c2ccc(Cl)cc2)N(c2ccccc2)/C1=C/c1ccc(F)cc1 25583767 VDFSJVAATTUQTB-KGENOOAVSA-N 450.922 5.839 0 50 JKAA CCCCN(CCCC)c1ccc2cc(/C=C\c3cc[n+](CCCS(=O)(=O)O)cc3)ccc2c1 31393557 HAPJROQJVSPKCJ-UHFFFAOYSA-O 481.682 5.982 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=C3CC[C@@]2(O)C1)CC[C@H]4[C@H](C)CC[C@H](C)C(C)C 36371808 VFKGROIRTKLJCN-ZVCVGBDSSA-N 458.727 7.465 0 50 JKAA CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 101360534 LRTZCLWIYGGFAP-NQPYUKKHSA-N 475.544 5.287 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2c(F)cccc2Cl)C(=O)N1c1ccccc1C(F)(F)F 137960114 KZPNSPAEJZSXQI-PCCBWWKXSA-N 490.840 5.549 0 50 JKAA CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=S)N1c1ccccc1 242547872 KXGJUKGCVKNQOV-QONNDPFASA-N 487.625 5.501 0 50 JKAA CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)ccc12 252693888 GXAPLJMILMGIRC-WGSAOQKQSA-N 471.594 5.681 0 50 JKAA biogenic COc1ccccc1[C@@H]1CC(=O)Oc2cc3c(c(O)c21)C(=O)O[C@H](C)CCCC(=O)CCCC=C3 254707091 MYNUBSUOSNTHMV-UTKZUKDTSA-N 478.541 5.324 0 50 JKAA CCOC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@H]([C@@H](C)CCC(=O)OC)CC[C@H]32)C1 257347946 ZVEMQMLASDHXDY-IHYXTQBPSA-N 490.637 5.134 0 50 JKAA O=C1C[C@@H](c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263585609 KPZVIKCKSPBVFH-LJQANCHMSA-N 496.950 6.775 0 50 JKAA biogenic COc1ccc(OC)c(CN2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)c1 299756026 ANAJWUSJDCWGFH-RUZDIDTESA-N 498.570 5.171 0 50 JKAA O=C(O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 725241147 ZKOKEDHXCMCMKB-SANMLTNESA-N 473.544 6.045 0 50 JKAA CC1(C)C2CCC1(CC(=O)N1CCC[C@@H]3CN(c4cc(C5CC5)nc(Cl)n4)CC[C@H]31)CC2 1875337105 TVWCADSUZUGKAS-PFEPVGRASA-N 457.062 5.431 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)cc1 1073163 USLJZBRPSQNIDH-UHFFFAOYSA-N 458.539 5.840 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)sc2c1CC[C@H](C)C2 1073328 SVDHZWWACCKJRA-HNNXBMFYSA-N 457.555 5.522 0 50 JKAA Cc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@]3(C)C2=O)cc1 1111870 NBJAORGKVWUURF-HJKXYGDPSA-N 498.582 6.034 0 50 JKAA Cc1ccccc1OCc1nnc(SCC(=O)c2ccc(Cl)cc2)n1Cc1ccccc1 1124161 MMWJVPFSSKRYCR-UHFFFAOYSA-N 463.990 5.842 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2cc(Cl)ccc2C)cc1 1145346 DRIDWAZLFPRATR-UHFFFAOYSA-N 471.022 5.716 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(CCC(=O)c2ccccc2)s1 1153250 IKLZOOBOIGUDHA-LBPRGKRZSA-N 450.347 5.066 0 50 JKAA CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 1209341 XWIFJQRRNYUKEP-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA NC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)sc2c1CCCC2 2082086 GLSROBUKZVXDAY-UHFFFAOYSA-N 468.003 5.908 0 50 JKAA Nc1c(Br)c(Br)c(Br)c(Br)c1Br 2173195 VPFMJGCHDCVATR-UHFFFAOYSA-N 487.609 5.081 0 50 JKAA CC[C@H](Sc1nc2ccc(NC(=O)COc3ccccc3)cc2s1)C(=O)Nc1nccs1 2846774 DAAMYKZDFYOBJV-KRWDZBQOSA-N 484.628 5.280 0 50 JKAA COc1ccccc1-n1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2ccccc2c1=O 2862912 WVYJFGZRLNAFED-UHFFFAOYSA-N 493.588 5.792 0 50 JKAA Cc1cccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(Cl)cc2)c1 2875698 IYFDARMFTVNIMD-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA O=c1oc(C2CCCCC2)nc2ccc(-c3ccc4nc(C5CCCCC5)oc(=O)c4c3)cc12 2935946 DVIXYRJBMXUHHH-UHFFFAOYSA-N 456.542 6.452 0 50 JKAA Cc1nc2ccc(I)cn2c1Sc1ccc(I)cc1 4531419 MEURALVDNCAWON-UHFFFAOYSA-N 492.123 5.003 0 50 JKAA CC(C)C[C@H](C(=O)N[C@H](C)c1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 6171036 UDWRLQOCTHAZNN-ASRDPLSMSA-N 492.619 5.171 0 50 JKAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(Cl)c(Cl)c2)c(OC)c1 9059308 BKHTULWJLVESPU-JOCHJYFZSA-N 461.776 7.020 0 50 JKAA O=C1CC[C@](CCC(=O)N2CC[C@@H](c3ccccc3Cl)C2)(Cc2ccc3ccccc3c2)N1 11787168 HBDZBIGSJKGNGH-LXFBAYGMSA-N 461.005 5.481 0 50 JKAA Cc1csc(CN(C)C(=O)c2sc3ncnc(N[C@@H]4CCCc5ccccc54)c3c2C)n1 11981198 XJIAQEVCQUTIJL-GOSISDBHSA-N 463.632 5.526 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC3CCCCCC3)cnc2n1C[C@@H]1CCCO1 14541673 OYHDXJWLTIGSFA-QFIPXVFZSA-N 490.604 5.389 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCCc3ccccc3)cnc2n1Cc1ccco1 14746245 CYPDMOSMKHUGGO-UHFFFAOYSA-N 494.551 5.371 0 50 JKAA COCc1ccc(C(=O)N2CCC[C@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)o1 14968759 VDKVFYAYEBXCPX-IBGZPJMESA-N 472.520 5.104 0 50 JKAA O=C(N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 40566533 FDXGPPBWOOAVEL-DEOSSOPVSA-N 460.917 5.356 0 50 JKAA in-vitro O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)[C@H]2C(c3ccccc3)=C(c3ccccc3)[C@@H]12 100693895 MACHLCPQSPAGCK-REDRMVDRSA-N 464.564 6.519 0 50 JKAA CCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)cc1 118565840 QGPQAZHGXUJBRV-HXUWFJFHSA-N 484.552 6.732 0 50 JKAA in-vitro O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N(Cc1ccco1)Cc1c(F)cccc1Cl 170623793 QMGWAWULBXMCPH-UHFFFAOYSA-N 483.175 6.423 0 50 JKAA CCCCCCS(=O)(=O)NC(=O)c1ccc(CSCc2ccc(-c3ccccc3)cc2)cc1 212477707 MKXMABKUVSOEJF-UHFFFAOYSA-N 481.683 6.427 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(C(C)(C)C)cc2)cc1 245241960 UWPWSEGRLOQFJA-BDYUSTAISA-N 461.005 7.279 0 50 JKAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 245312847 XXABJDWWKJLUQA-YPAWHYETSA-N 469.324 5.053 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1cccc2ccccc12)CC(=O)O3 254845314 BAIGPTHTFBKKCQ-DFBJGRDBSA-N 498.575 6.468 0 50 JKAA biogenic COc1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)cc1 1775976088 JDEWLQLNPFUYQK-UHFFFAOYSA-N 460.533 6.633 0 50 JKAA Cc1cc2nc(-c3ccc(CNC(=O)c4ccc5[nH]c(-c6ccc(F)cc6)nc5c4)cc3)[nH]c2cc1C 1875352790 PMKWAAYGEDCTRD-UHFFFAOYSA-N 489.554 6.459 0 50 JKAA C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cncc(C)c1 1875386958 GUONEMIASAKEAJ-XMMPIXPASA-N 485.481 5.167 0 50 JKAA COc1ccc(NC(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)c(OC)c1 848728 CSTQGXWNZYHZOE-UHFFFAOYSA-N 476.842 5.338 0 50 JKAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)c1 1003647 ZKPYEENKRUAOKB-UHFFFAOYSA-N 459.365 5.119 0 50 JKAA O=C(CSc1nnc(CCc2ccccc2)n1Cc1ccccc1)Nc1cccc(Cl)c1 1125453 PCNUAKACRSSZEE-UHFFFAOYSA-N 463.006 5.496 0 50 JKAA COc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OC)cc4)c(O)c3)cc2O)cc1 1149902 VMJLEGWNOZYHPX-UHFFFAOYSA-N 498.535 5.210 0 50 JKAA CCc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 1163593 CHCYSTFZESSAKP-UHFFFAOYSA-N 477.413 5.385 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 1214995 FMFYXPDBOLIZMO-RDJZCZTQSA-N 455.267 6.103 0 50 JKAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3n2)cc1Cl 1218209 IOSIMHVNYBBPCP-UHFFFAOYSA-N 456.358 5.163 0 50 JKAA O=C(N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 1232063 UBTMGADNSFDONS-AWEZNQCLSA-N 496.026 5.547 0 50 JKAA COc1cc(/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)ccc1OCc1ccccc1 1815025 YVTMTLXJBOBYAE-UQQQWYQISA-N 497.620 5.251 0 50 JKAA COC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc2c1CCCCCC2 2095317 NBZCLJNVEOFQBX-UHFFFAOYSA-N 484.621 6.970 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)cc4)ccc3o2)cc1Br 2236696 OYNFJJLRFMZGSL-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3Cl)nnc2-c2ccc(Cl)cc2)cc1 2260231 IBRCJVPVXSDBBU-UHFFFAOYSA-N 497.451 6.897 0 50 JKAA CCCc1ccc([C@H](C)NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 2770165 XCLVDLABSRFNKP-INIZCTEOSA-N 464.516 5.786 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Cl)OCO3)N(C(=O)CC)c1ccccc1-2 2839786 PLTXGLHZUVYFEA-JOCHJYFZSA-N 484.965 5.257 0 50 JKAA COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(I)cc2)c1 2846394 DJYGECOQVVMGED-UHFFFAOYSA-N 495.320 5.405 0 50 JKAA CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc3ccccc3oc2=O)cc1 2853290 RBCPFJBYGMSQGR-UHFFFAOYSA-N 453.450 5.421 0 50 JKAA COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1 2874695 FZUYVBXZFLTZBO-UHFFFAOYSA-N 454.935 5.110 0 50 JKAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n1C 2881906 AVMPVSFZDIPFHY-UHFFFAOYSA-N 471.797 5.394 0 50 JKAA c1ccc(COc2ccc(Oc3nc(-c4ccccc4)nc4sc(-c5ccccc5)cc34)cc2)cc1 3237281 BDTJYAHDWCGDOX-UHFFFAOYSA-N 486.596 8.397 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1Br 4122455 HBRNNQXCQUIHEQ-UHFFFAOYSA-N 452.308 5.612 0 50 JKAA COc1ccc(CCNC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC 8442761 IMDXPNZGRYSZMI-UHFFFAOYSA-N 495.523 5.004 0 50 JKAA Cc1c(Cl)c(=O)oc2cc(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(Cl)cc12 8809431 BJROPOVPSQUJHT-UHFFFAOYSA-N 492.355 5.800 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1 9295883 KPOCUKQWTSRBFC-QQXSKIMKSA-N 487.577 5.892 0 50 JKAA COc1cccc(C[C@H](C2CCN(Cc3cc(C)ccc3C)CC2)N(C)C(=O)c2ccccn2)c1 12052373 MZLXBDMCSRBFHN-GDLZYMKVSA-N 471.645 5.303 0 50 JKAA Cc1sc(NC(=O)Nc2ccccc2Br)nc1-c1ccc(Cl)cc1Cl 13746567 DAZWLIMSPVAQNI-UHFFFAOYSA-N 457.180 6.832 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCCC[C@@H]1c1cccnc1 14992035 WSNTXTHLXWKACR-VPUSJEBWSA-N 459.565 5.300 0 50 JKAA O=C(Nc1nnc(CSCc2ccc(Cl)cc2)s1)Nc1ccc(Cl)cc1Cl 17124660 VIRBKUVQYYNDJJ-UHFFFAOYSA-N 459.811 6.576 0 50 JKAA CCCc1ccc(C(=O)N2c3cccc([C@]4(C)CC(C)(C)Nc5ccccc54)c3C(C)=CC2(C)C)cc1 22590427 VVXMXWSHTDRYDZ-UUWRZZSWSA-N 492.707 8.382 0 50 JKAA O=C(/C=C\c1ccccc1)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 33907372 LPAZAOYYMGNVNG-CXOKCQFOSA-N 497.662 5.806 0 50 JKAA C[Si](C)(c1cc(Cl)c(Cl)c(Cl)c1Cl)c1cc(Cl)c(Cl)c(Cl)c1Cl 169816957 URKKEZWYQRGKJA-UHFFFAOYSA-N 487.928 7.736 0 50 JKAA COc1ccc([C@H]2CC(c3c(O)oc(C)cc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1OC 198439209 YBVINRUMIYXIRM-OAQYLSRUSA-N 491.487 6.048 0 50 JKAA CC(=O)O[C@@H]1C=C2C[C@@H](SC(C)=O)[C@@H]3[C@@H]4CC[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 253500064 VOVJBCRTCDHDSH-JMMSMMRCSA-N 460.636 5.215 0 50 JKAA biogenic CCCCCCc1cc2cc(-c3nnc(-c4cccc(OC)c4)o3)c(=O)oc2cc1OC(C)=O 1875265434 QFACMUCLEALUJE-UHFFFAOYSA-N 462.502 5.567 0 50 JKAA CC[C@@H](c1ccccc1)c1nnc(NC(=O)c2cc(-c3ccccc3C)nc3c2cnn3C(C)C)s1 1875296308 PELMNLNFNOQXHO-FQEVSTJZSA-N 496.640 6.633 0 50 JKAA O=C1CN(C(=O)c2cc[nH]c2C2CCCC2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 1875347442 URZKOASZGLQYBS-DEOSSOPVSA-N 478.390 5.619 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccccc1Cl 1128760 CIFGHFJCSMLZSR-UHFFFAOYSA-N 479.831 5.729 0 50 JKAA CCc1ccccc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 1175231 XRYWKMGATIFLAY-UHFFFAOYSA-N 477.413 5.385 0 50 JKAA Cc1oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2c1C(=O)Nc1ccccc1 1210632 IEHSHIVALMLNNZ-UHFFFAOYSA-N 485.359 5.557 0 50 JKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccc(Cl)c1Cl 1839409 RCSIJPBNMDUBNL-UHFFFAOYSA-N 462.324 5.739 0 50 JKAA Cc1cccc(OP(=O)(Nc2ccccc2I)Oc2cccc(C)c2)c1 1868224 WXPLQBMEWUPDKP-UHFFFAOYSA-N 479.254 6.586 0 50 JKAA Cc1cccc2c(C(=O)OCC(=O)c3ccc(Br)cc3)cc(-c3ccccc3)nc12 2078789 JCEFBHRYDLRBIK-UHFFFAOYSA-N 460.327 6.012 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1 2212383 XIAKEJHLEVWKJI-UHFFFAOYSA-N 498.007 6.437 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cccc2ccccc12 2315509 HOKNWXPMFRWWLW-UHFFFAOYSA-N 457.942 6.428 0 50 JKAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2Cl)oc1N1CCCCCC1 2696690 KOIDWHAJYUUTAJ-UHFFFAOYSA-N 451.375 5.862 0 50 JKAA CCn1ccc(CN(C)C(=O)c2cc3nc(-c4ccc(C(C)C)cc4)cc(C(F)(F)F)n3n2)n1 2794310 RVHCKFFJXCTTOI-UHFFFAOYSA-N 470.499 5.027 0 50 JKAA CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1 2825600 GEUMYPQYSQIDJN-KRWDZBQOSA-N 475.639 6.576 0 50 JKAA O=C(CC(=O)Nc1c(Cl)cccc1C(F)(F)F)Nc1c(Cl)cccc1C(F)(F)F 2829675 ZLHRTDSPCCYXKK-UHFFFAOYSA-N 459.173 5.998 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)Cc2cccc(Cl)c2)cc1 2849580 MFABVCPOYDIJCT-UHFFFAOYSA-N 471.022 5.403 0 50 JKAA Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccc(Cl)c(C(F)(F)F)c3)s2)n1 2860623 JTIWESIZDDEQSE-UHFFFAOYSA-N 472.945 5.544 0 50 JKAA CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 2865975 CKGYHVUWCFWNND-UHFFFAOYSA-N 452.576 5.156 0 50 JKAA Cc1cccc(C(=O)Oc2ccc(-c3cccc(-c4ccc(OC(=O)c5cccc(C)c5)cc4)n3)cc2)c1 2952713 QADFXDLOZRNVTA-UHFFFAOYSA-N 499.566 7.471 0 50 JKAA Cc1oc2cc(OCc3c(F)cccc3Cl)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 2976741 ZTFGNHJTYFANRE-UHFFFAOYSA-N 466.892 6.301 0 50 JKAA C[C@@H](C(=O)N1c2ccccc2[C@](C)(c2ccc(Cl)cc2)CC1(C)C)N1C(=O)c2ccccc2C1=O 2981039 UTUZBLOUTPNCCF-YRVHBCJASA-N 486.999 5.846 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1Br 2982534 KESVGGSCQJCUNH-UHFFFAOYSA-N 482.812 5.361 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(C(C)C)cc1)N(c1nc(C)c(C)s1)C3=O 3655747 USNMXEKAKBIQRN-HSZRJFAPSA-N 458.583 6.356 0 50 JKAA C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1 3951739 XOZIUKBZLSUILX-GIQCAXHBSA-N 491.694 5.266 0 50 JKAA in-vitro O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccc(Br)c1 8901560 CQUNAILMEKBKAV-UHFFFAOYSA-N 498.808 5.317 0 50 JKAA CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9216371 WINKCKCXQGXDHR-UKILVPOCSA-N 469.368 6.643 0 50 JKAA COc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cc(OC)c1 11981671 VRBOUOKMUPTDTB-AREMUKBSSA-N 496.648 5.500 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccccc2-n2cccn2)CC1 12195331 NNBAGDBOGKVEEU-MHZLTWQESA-N 498.652 5.170 0 50 JKAA COc1cccc(C2=NN(c3nc(-c4cccs4)cc(C(F)(F)F)n3)[C@](O)(C(F)(F)F)C2)c1 13642986 BOHGHZXAKPODDK-GOSISDBHSA-N 488.413 5.098 0 50 JKAA CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1 17147728 BEEQXAGPVULPLJ-UHFFFAOYSA-N 465.384 6.829 0 50 JKAA O=C(c1ccccc1)c1ccccc1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 17837589 VRRIRPQHSSFCBJ-LJQDGHHOSA-N 460.965 5.097 0 50 JKAA Cc1cccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(Cl)cc4Cl)c(C)oc3c2)c1 19799018 PSWYLQSURPLDMQ-UHFFFAOYSA-N 484.335 6.526 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc(-c3ccccc3)nc12 20295556 XNCHEELMYVLSAV-UHFFFAOYSA-N 476.001 6.155 0 50 JKAA Cc1ccc(Cl)cc1NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 20395730 IQQUVUBAIGRLJZ-UHFFFAOYSA-N 458.008 5.209 0 50 JKAA CCCC[C@@H](CC)COC(=O)CCCCCCCCCCC(=O)OC[C@H](CC)CCCC 31771214 MTPSFISGWJGUGN-CLJLJLNGSA-N 454.736 8.407 0 50 JKAA in-vitro COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc4c(c3)OCO4)n2)cc1 35325403 WYBBICKVPWEIJD-HXUWFJFHSA-N 461.568 5.965 0 50 JKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C(C)C)c1 35334657 KALGKTFNOUYPNB-JLHYYAGUSA-N 468.707 6.077 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O 59586597 IAWGZKRQDHPFCZ-OBHGTAHRSA-N 498.748 7.804 0 50 JKAA biogenic,in-vitro CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 226838736 UOCPEYAAYOJILM-FQJHJXCSSA-N 486.930 5.041 0 50 JKAA CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239229139 UTDUNZNSGCGVMQ-JRQWNXCRSA-N 484.596 5.158 0 50 JKAA O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 253393811 VPLUCBBKRGKJAS-QYQZSWMBSA-N 494.507 5.152 0 50 JKAA CC(=O)N1C[C@@H](C)CC[C@@]12O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253527853 JXAZKNVJWYDQJY-YQRSLEOPSA-N 455.683 5.546 0 50 JKAA CC(C)OC(=O)c1cc(NC(=O)c2ccc(COc3ccccc3Cl)o2)cc(C(=O)OC(C)C)c1 651070 NJVBITKZKGHBIP-UHFFFAOYSA-N 499.947 5.895 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1ccc(F)cc1 711958 HUBCOFOYWJCDPL-UHFFFAOYSA-N 465.575 5.196 0 50 JKAA O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1 1065896 WFKPZEAGHQKYNK-UHFFFAOYSA-N 459.461 5.916 0 50 JKAA COc1ccc(CN2C(=S)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccccc2Cl)cc1 1421158 DAHKUTVPUAAAPV-JOCHJYFZSA-N 497.979 5.019 0 50 JKAA Cc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4ccn(Cc5ccc(F)cc5)n4)c3N2)cc1 2730255 VUVWNKVLIGXXFK-LEWJYISDSA-N 480.494 5.191 0 50 JKAA COC(=O)c1c(-c2cccs2)csc1NC(=O)[C@@]1(C)CC1(Br)Br 2767224 WCLNBQMBJHJIPS-CQSZACIVSA-N 479.215 5.098 0 50 JKAA O=C(COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)NCc1ccc2c(c1)OCO2 2824210 LDCFFMLOIIUKHA-UHFFFAOYSA-N 457.524 5.378 0 50 JKAA O=c1c2ccccc2nc(SCc2c(F)cccc2F)n1-c1ccc(Br)cc1 2865701 MVWUKURGPAHQLU-UHFFFAOYSA-N 459.315 5.719 0 50 JKAA CCOc1ccc(NC(=O)Cc2nnc(SCc3ccc(Cl)c(Cl)c3)n2CC)cc1 2873946 JIGFGKYSZHVDOB-UHFFFAOYSA-N 465.406 5.477 0 50 JKAA Cc1cccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 2880119 LQPJKAOQMWIKSA-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA O=C(c1cc2ccccc2oc1=O)N(Cc1ccc(F)cc1)c1ccc(I)cc1 2885459 PVIWWXMOGSBERJ-UHFFFAOYSA-N 499.279 5.384 0 50 JKAA C[C@H](C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)N1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3 8442893 HROHEPWNQKYUPD-GOSISDBHSA-N 489.527 5.016 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3cccnc3c2)CC1 11881281 HTPNAQKIDNSIFL-MHZLTWQESA-N 469.654 5.892 0 50 JKAA COc1ccc(NC(=O)[C@H]2CC23CCN(Cc2ccccc2C(F)(F)F)CC3)cc1Cl 12039468 CTNDNSQHLUOFKV-GOSISDBHSA-N 452.904 5.608 0 50 JKAA O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@@H](NCC1(c2ccccc2)CCCC1)CC3 12151716 RBVWIVIQWSBBTQ-QHCPKHFHSA-N 484.669 5.055 0 50 JKAA O=C(c1ccccc1C(F)(F)F)N(Cc1ccncc1)Cc1ccc(OCc2cccc(F)c2)cc1 12470618 WNLXNTFYCYEICH-UHFFFAOYSA-N 494.488 6.661 0 50 JKAA Cc1cc(C(=O)Nc2cccc(-c3nc(CNC(=O)COc4ccccc4Cl)c(C)o3)c2)c(C)o1 14879795 FSXKYDHOPHWVLQ-UHFFFAOYSA-N 493.947 5.461 0 50 JKAA Cc1cc(=O)c(C(=O)NCC(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccsc1)C2 14886969 BFEUFSNNEYKDPS-OAQYLSRUSA-N 492.588 6.002 0 50 JKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccc(OC(F)F)c3)nc21 20603307 BCIAXYZJTMNABM-UHFFFAOYSA-N 495.429 5.739 0 50 JKAA CCCc1sc(N(C(=O)c2cccc(OC)c2)c2ccc(OC)cc2)nc1-c1ccccc1 22205944 OUNXCOLYXYEPSZ-UHFFFAOYSA-N 458.583 6.758 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@]2(O)C1)C1=CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3 25553055 CEDKWZJCQJEHLF-JSHSTJMFSA-N 454.695 7.161 0 50 JKAA Clc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 25578343 CXMLQHQDQKIPIV-AHWVRZQESA-N 489.800 7.498 0 50 JKAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 25579523 GCMNLYLEOFZYTA-CQSZACIVSA-N 479.688 6.063 0 50 JKAA COc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 25782996 OLTOSOWHDAKRMJ-REWPJTCUSA-N 469.766 6.353 0 50 JKAA CCCCCC[C@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)C(=O)O 40861880 MLNIGXYHGQLWLD-FQEVSTJZSA-N 456.011 7.056 0 50 JKAA in-vitro Clc1c(Cl)c(I)c(Cl)c(Cl)c1I 71782693 XJVBNWIBATXUFC-UHFFFAOYSA-N 467.686 5.509 0 50 JKAA O=C(c1ccccc1)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 100716636 XOJQLDVZHMIIFU-OFNKIYASSA-N 467.750 5.855 0 50 JKAA O=C1[C@H]2[C@@H](c3c(F)cccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1C(F)(F)F 137960009 KZPNSPAEJZSXQI-PWRODBHTSA-N 490.840 5.549 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H]([C@H]1CC=C(CCC=C(C)C)C[C@H]1C)Nc1ccccc1-2 239309246 HJGNXLGIXCKOAL-FZOAFFARSA-N 464.679 7.280 0 50 JKAA CCOC(=O)CN1[C@H](c2ccc(Cl)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 239321932 IXUMUCLOPJMZLS-DNQXCXABSA-N 485.809 6.181 0 50 JKAA CC(=O)O[C@H]1C2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@H]4[C@H](C)CCCC(C)C)[C@]2(C)CC[C@H]1OC(C)=O 257349446 OFAGQSDJVOSJMA-UKSGJPBYSA-N 486.737 7.501 0 50 JKAA CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CC=C(c2ccccc2)CC1 263615275 BNZZEQZADTZQRQ-UHFFFAOYSA-N 467.612 5.378 0 50 JKAA CC(C)CCNC(=O)CC[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]3CC[C@]12C 334162287 RUCQZNHCAMTJQP-LEADYNKOSA-N 461.731 5.556 0 50 JKAA CCOc1cc(CNc2ccccc2C)cc(I)c1OCc1ccccc1F 409120241 SQITXKVCUCITQJ-UHFFFAOYSA-N 491.344 6.329 0 50 JKAA Cc1csc([C@](O)(CC(=O)N(C)C[C@@H](C)Cc2ccc(C(C)(C)C)cc2)C(F)(F)F)n1 1875343470 KHRZHERAODHYMA-OYHNWAKOSA-N 456.574 5.226 0 50 JKAA CCOC(=O)[C@H](c1ccc(Cl)cc1Cl)N(C(=O)C[C@H]1CC(=O)Nc2ccccc21)C1CC1 1875347530 WQWWVSQEZITPEK-FATZIPQQSA-N 475.372 5.105 0 50 JKAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=S)N1c1cccc2ccccc12 625252 VXCZEFBHXIYPFB-VPUSJEBWSA-N 459.574 5.969 0 50 JKAA biogenic COc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)ccc1OCc1ccccc1F 677808 MYBZAPYNMIIUHW-UHFFFAOYSA-N 456.945 5.515 0 50 JKAA Cc1ccc(C(=O)Nc2cccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)cc1 1113991 IKGLDZMJTMKZCB-HCXPYDJZSA-N 484.555 5.644 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 1248915 ZACQCIZQBRICHP-UHFFFAOYSA-N 495.601 5.205 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(C4CCCCC4)C4CCCCC4)c3n2)cc1 2107755 SSUPMTKIOXDZDG-UHFFFAOYSA-N 466.576 6.750 0 50 JKAA COc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccc(F)cc3)s2)cc1 2214919 ABXMVFPFXMFAOJ-UHFFFAOYSA-N 466.563 6.289 0 50 JKAA O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1 2721851 MMXWBDZYPAANKM-UHFFFAOYSA-N 492.937 5.291 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 2836920 SJWXMLULJCOXLQ-UHFFFAOYSA-N 454.477 5.684 0 50 JKAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 3130837 MMRGAGGCFMXWSP-OAHLLOKOSA-N 485.651 5.715 0 50 JKAA C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C 12245470 MLHDRDJLAGBZAJ-SFHVURJKSA-N 476.577 5.283 0 50 JKAA CC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1 12382359 KADHRTCWBJTHAH-UHFFFAOYSA-N 472.566 5.622 0 50 JKAA O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 12428484 RIMHYZOQPAQEJP-HDICACEKSA-N 460.188 5.771 0 50 JKAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4sc5ccccc5c4Cl)c3)nn12 13148167 MUYWGYLALFTRAY-UHFFFAOYSA-N 453.980 5.844 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCCC(C)C)cnc2n1Cc1ccccc1 14742075 DZXCILZPNJKOFL-UHFFFAOYSA-N 460.534 5.175 0 50 JKAA CC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2Cc1ccccc1 14748316 BVOIETRFDCIJGC-QGZVFWFLSA-N 460.534 5.175 0 50 JKAA Cc1[nH]c2ccc(C(=O)N(Cc3ccc(OC[C@H]4CCCO4)cc3)Cc3cccnc3)cc2c1C 14975360 XDLZPYXBISEOPB-AREMUKBSSA-N 469.585 5.580 0 50 JKAA O=C(c1ccc(-c2ccccc2)cc1)N(Cc1ccc(O[C@@H]2CCOC2)cc1)Cc1ccccn1 14985361 XOGMSTYGJYNMQT-GDLZYMKVSA-N 464.565 5.759 0 50 JKAA CCCCCCOP(=O)(CP(=O)(OCCCC)OCCCC)OCCCCCC 25631241 JTBLLKOOFSTDAQ-UHFFFAOYSA-N 456.541 8.157 0 50 JKAA COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 35212814 RUAOVVIUGUOYHA-AATRIKPKSA-N 456.995 5.295 0 50 JKAA in-vitro CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@H]32)C1 36371889 WZKMNYMKHQHUGG-VZJULTQJSA-N 456.711 7.529 0 50 JKAA CCCCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCCC)cc2)cc1 245241694 MZQZIWNJORNYAD-YTMVLYRLSA-N 456.586 6.897 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)o1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 253392982 OQMBYQFLSDTLBI-HGMDASCUSA-N 486.553 5.838 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4[C@]3(O)CC[C@@]2(O)C1 253612333 IRPZLAGQSDBAOW-ZCYWMFKASA-N 472.710 6.211 0 50 JKAA COc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccc(C)s4)c3)oc2C)c1OC 824521443 WTJUNGFARFOTQK-UHFFFAOYSA-N 491.569 5.219 0 50 JKAA CCCC[C@@H](NS(O)(O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 951726638 GGWAXTBLYBGSRX-JOCHJYFZSA-N 471.575 5.369 0 50 JKAA Cc1cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2ccccc2OC(C)C)n(CC(F)(F)F)n1 2325829313 FZZVINAZIBHPQN-OAQYLSRUSA-N 465.903 5.714 0 50 JKAA CCOC(=O)c1c(C(=O)OCC)c2ccc3cc(C)ccc3n2c1C(=O)c1ccc(OC)c(OC)c1 633223 PBVIZFAJQGKRDN-UHFFFAOYSA-N 489.524 5.003 0 50 JKAA COc1ccc(-c2cc(=O)c3cc(OC(=O)c4cccc(Br)c4)ccc3o2)cc1 955670 FIQIWOZSNXNWST-UHFFFAOYSA-N 451.272 5.450 0 50 JKAA O=C1C[C@@H](Sc2nc(-c3ccccc3)c3ccccc3n2)C(=O)N1c1ccc2ccccc2c1 1111295 YTADLSHMHMREFF-XMMPIXPASA-N 461.546 5.874 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 2182402 PIKDVUDJPOAQGI-SFHVURJKSA-N 492.641 6.178 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccc(Cl)cc2)cc1 2196164 PRTSBKNMDFKXNA-UHFFFAOYSA-N 453.926 5.710 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 2259259 LWYBKLHFPYLKLD-UHFFFAOYSA-N 474.344 5.562 0 50 JKAA COC(=O)c1c(NC(=O)c2csc(C)c2-c2ccccc2)sc2c1-c1ccc(OC)cc1CC2 2738081 FDVOOHZGCNQNKA-UHFFFAOYSA-N 489.618 6.598 0 50 JKAA CCOCCCn1c(S)nnc1-c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(C)c(C)c1)N2 2791957 RKKYCTQNWPWONB-FUHWJXTLSA-N 480.560 5.134 0 50 JKAA CCc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2859560 TYCWBVVPJZNBBA-QHCPKHFHSA-N 474.354 5.863 0 50 JKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1cccc(Br)c1 2980743 CAPABJSXLYHASM-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 2980789 QKJUNDRYAOSKTL-UHFFFAOYSA-N 455.898 5.423 0 50 JKAA CC1(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1 4105372 XITRBUPOXXBIJN-UHFFFAOYSA-N 480.734 5.812 0 50 JKAA biogenic,in-vitro CCOc1ccc(-n2c(-c3ccc(Br)cc3)nn(CN3CCCCC3)c2=S)cc1 4528526 IKSPCAQCCLABIL-UHFFFAOYSA-N 473.440 5.675 0 50 JKAA Nc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 6457160 NZNMXOVLZGVVMM-UHFFFAOYSA-N 487.450 6.897 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 9044082 KGOKIFSOXNVUGO-LADGPHEKSA-N 483.793 6.744 0 50 JKAA O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)Nc1ccc(F)c(Cl)c1 9261336 CHHDHNVQYFKBNJ-UHFFFAOYSA-N 490.771 5.911 0 50 JKAA COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)N3CCCC[C@@H]3c3cccnc3)c2N1 9411133 HDENPXMMFKPITC-VWPQPMDRSA-N 485.510 5.314 0 50 JKAA O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@H](c2ccccc2F)N1c1ccc(Cl)cc1 9678977 DZYJPFFYEUFHCG-QFIPXVFZSA-N 482.740 6.382 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc(F)c(F)c2)CC1 11909914 PMHOACGZYLQCSR-AREMUKBSSA-N 470.535 5.601 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1 11973699 KOTVTWDLZLTUGN-XMMPIXPASA-N 485.024 5.776 0 50 JKAA C/C=C/c1cnc(-c2cccnc2)nc1C1CCN(C(=O)COc2ccc(Cl)cc2C)CC1 12200068 STDTWVVGMUZKBJ-HWKANZROSA-N 462.981 5.319 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccc(F)cc3)cnc2n1CC(C)C 14537785 MCCGBDRNYRSGEE-UHFFFAOYSA-N 464.497 5.075 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC3CCCCCC3)cnc2n1C[C@H]1CCCO1 14541674 OYHDXJWLTIGSFA-JOCHJYFZSA-N 490.604 5.389 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(C2Cc3ccccc3C2)CC1 14963841 GYTIBLUGHYNVRS-HHHXNRCGSA-N 462.634 5.450 0 50 JKAA O=C(COc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1)c1ccccc1 17987203 DKUKCTQHZDGJNM-QYVRTBTHSA-N 485.539 5.345 0 50 JKAA COc1cccc(C(=O)N(Cc2cc3ccc(Cl)cc3nc2N2CCCC2)C2CC2)c1OC 19732897 BWWCQGNCTKJPCF-UHFFFAOYSA-N 465.981 5.310 0 50 JKAA COc1ccc([C@@H](c2nnnn2-c2c(C)cccc2C)N(Cc2ccccc2)Cc2ccccc2)cc1 19760399 ZBUVYOWZYGTUJA-PMERELPUSA-N 489.623 6.080 0 50 JKAA CCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1csc2c1CC[C@@H](C)C2 20568892 QQMZCBFLLTZDAK-MRXNPFEDSA-N 466.701 6.957 0 50 JKAA Cc1cc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)nn1Cc1ccc(F)cc1Cl 20616386 JDQNLNFGAOHRRP-UHFFFAOYSA-N 471.867 5.252 0 50 JKAA O=C1N(Cc2ccccc2)c2ccccc2[C@@]12Oc1ccccc1[C@H]1CC(c3ccc(F)cc3)=NN12 195529352 OBUOUVHKMPWPGY-POURPWNDSA-N 475.523 5.769 0 50 JKAA C[C@H](CCC(=O)Nc1cccnc1)[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 253535860 MSLLTPAWMJEVBY-MSGMVFQESA-N 468.682 5.427 0 50 JKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)Cc2ccccc2)cc1Br 1775976369 LOPAMAQJFIVTTP-UHFFFAOYSA-N 464.315 5.616 0 50 JKAA COc1cccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)c1 1857525543 FZLYZYQGEJXUFV-PAELLQIVSA-N 497.720 6.041 0 50 JKAA O=C1O[C@@H](c2nc(C(F)F)nn2-c2ccc(Cl)c(Cl)c2)Cc2ccc(Br)cc21 1875349067 LORHMTAOAXAIKP-CQSZACIVSA-N 489.103 5.728 0 50 JKAA Cc1cc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)c(Cl)cc1Cl 2325854340 YPADFQSCRXXYJL-UHFFFAOYSA-N 493.243 6.271 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)cc1OC 866079 IUKANMHXROVLEZ-UZLBHIALSA-N 492.523 5.535 0 50 JKAA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Br)cc1F 1122568 KDRIWDZWJUVWKB-UHFFFAOYSA-N 499.793 5.163 0 50 JKAA O=C(Nc1cc(Cl)ccc1Cl)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1133280 HQXCITMZWZXCQS-UHFFFAOYSA-N 482.216 5.340 0 50 JKAA Cc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)s2)c1 1142534 JJMVKAJGNOQOSO-UHFFFAOYSA-N 453.376 5.136 0 50 JKAA COc1cc(NC(=S)NC(=O)c2oc3ccccc3c2C)ccc1NC(=O)c1cc2ccccc2o1 1175199 YAJOGKREZLERDU-UHFFFAOYSA-N 499.548 5.875 0 50 JKAA COc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc23)cc(OC)c1OC 1212485 YPSZHUVZLIIUDD-UHFFFAOYSA-N 486.450 5.002 0 50 JKAA Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C)c(C)c4)cc3)cc2)cc1C 1908593 LYFPTDPZOFYQMG-UHFFFAOYSA-N 458.579 7.338 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(-c3nc4c(ccc5ccccc54)o3)cc2)cc(OCC)c1OCC 2063120 HFMDMTGELHJZJQ-UHFFFAOYSA-N 496.563 7.096 0 50 JKAA Cc1cccc2c(C(=O)O[C@@H](C)C(=O)c3ccccc3)cc(-c3ccc(Br)cc3)nc12 2079426 UAHBIRCUPYGIPC-KRWDZBQOSA-N 474.354 6.401 0 50 JKAA Cc1cccc(-n2c(CSc3ccccc3)nnc2SCC(=O)Nc2ccccc2C)c1 2384480 PJSOPYWGPVZWCM-UHFFFAOYSA-N 460.628 5.907 0 50 JKAA O=C(CNC(=O)OCc1ccccc1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 2464551 RZCFLGRUTAWUCN-UHFFFAOYSA-N 457.524 5.785 0 50 JKAA O=C(Nc1ccn(Cc2cccc(F)c2)n1)c1ccc(COc2ccccc2Br)o1 2796249 MCEUYSMWYUXKRR-UHFFFAOYSA-N 470.298 5.257 0 50 JKAA CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2Cl)cc1 2904724 DEADOMYZIKLCDV-UHFFFAOYSA-N 460.921 5.429 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 3957250 OMPAKDXLGWXIOS-UHFFFAOYSA-N 453.585 7.630 0 50 JKAA Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1 3996033 TXLGPGWHIIHRHH-UHFFFAOYSA-N 469.585 5.791 0 50 JKAA in-vitro COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)cc2)C2CC2)cc1OCc1ccncc1 11791244 HDBTVTREJNBWGL-UHFFFAOYSA-N 464.565 6.141 0 50 JKAA O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(n2c(COc3ccccc3)nc3ccccc32)CC1 12242325 UEVFLTGWWFZKOR-UHFFFAOYSA-N 477.568 5.483 0 50 JKAA O=C(Cc1cccs1)N1CCC[C@@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 12327687 FSFACHDJYBEQQB-LJQANCHMSA-N 458.562 5.355 0 50 JKAA CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1 16285938 SMSWJNMVLSYVSP-UHFFFAOYSA-N 472.372 5.564 0 50 JKAA CSc1cccc(/N=c2/c(C(=O)Nc3cccc(SC)c3)cn3c4c(cccc24)CCC3)c1 20275327 FGQBBCSQLJZBJV-AZPGRJICSA-N 471.651 6.516 0 50 JKAA Clc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577284 LERVMPPBRAUOKQ-AHWVRZQESA-N 479.794 8.042 0 50 JKAA CC(=O)n1cc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c2ccccc21 25583540 FIMPMTZYAFHUGR-AHWVRZQESA-N 494.353 6.990 0 50 JKAA C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 34064691 MUCRYNWJQNHDJH-OWZGCDJJSA-N 454.695 7.298 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(Br)cc2)cc1 100702323 SYZYFQJFIIKRES-GMAHTHKFSA-N 488.212 7.307 0 50 JKAA CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 143592509 UBGKACZLROUWJJ-ROHNOIKCSA-N 456.586 5.007 0 50 JKAA CCCC[Sn](CCCC)(CCCC)Oc1ccc(Cl)cc1Cl 169807936 FFQFQPHOBAMGEV-UHFFFAOYSA-M 452.054 7.718 0 50 JKAA Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3cc4ccccc4nc3Cl)N(c3ccccc3)O[C@H]2C1=O 229985074 MCHXRCKPXYDWTL-RBZQAINGSA-N 469.928 5.248 0 50 JKAA CC(=O)[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)CC12OCCO2 253609163 CSGPPACKYFYUOT-TVHKSYOUSA-N 472.754 7.666 0 50 JKAA CCOC(=O)c1ccc(NC(=O)[C@@H](Sc2nc3ccc(Cl)cc3[nH]2)c2ccccc2)cc1 334163303 NZJDPZWFAIPCAA-NRFANRHFSA-N 465.962 5.865 0 50 JKAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1nnc(-c2cc(F)cc(Br)c2)s1 1775975306 HARRNILDHPICKV-ZYHUDNBSSA-N 465.175 5.636 0 50 JKAA Fc1ccccc1N1CCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CC1 1857799072 MVLQOMCXJVKNNR-UHFFFAOYSA-N 467.573 5.886 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](C4CCOCC4)C3)c12 1875318557 SEXHEUHMQMIXHF-QGZVFWFLSA-N 459.468 5.106 0 50 JKAA CCCOc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)c2ccccc12 1875322718 CSXSNSQDFDEVSR-UHFFFAOYSA-N 479.429 5.446 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=O)N[C@@H](Cc4ccc(F)cc4F)C(=O)O)c(F)c3)nc2c1 1875345270 UCJJOKODYXZJDP-FQEVSTJZSA-N 469.419 5.038 0 50 JKAA O=C(Nc1cccc(-c2nc(-c3cccc(-c4cscn4)c3)no2)c1)c1ccc(Br)o1 1875352679 PEYGIIIODZDHPT-UHFFFAOYSA-N 493.342 6.135 0 50 JKAA Cc1cccc(CNC(=O)c2cc(/C=C/c3ccc(F)cc3)nc3ccc(Br)cc23)n1 2325855910 UEFATWJCQYMTKT-YRNVUSSQSA-N 476.349 5.940 0 50 JKAA O=C(NCc1cccc(NC(=O)c2c[nH]nc2-c2ccc(F)c(Cl)c2)c1)Nc1ccccc1Cl 2325879266 OQMJQBXRARWWDL-UHFFFAOYSA-N 498.345 6.097 0 50 JKAA COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 1064323 IZDVXTQPPRWUDI-UHFFFAOYSA-N 486.977 5.105 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)cc1Br 1065268 ANAGGVAERNBEEA-UHFFFAOYSA-N 486.749 5.703 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 1154458 OHNVEMQNAHGALI-UHFFFAOYSA-N 493.412 5.140 0 50 JKAA COc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1174707 YWJJZORKIBKOHN-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2cccnc2)cc1 1252829 BLKKKWZHUFRGNJ-UHFFFAOYSA-N 479.993 5.421 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3C)nnc2-c2ccncc2)cc1 1476602 PGMXQDHEAPVMGQ-UHFFFAOYSA-N 494.418 5.439 0 50 JKAA Cc1ccc([C@@]2(C)CC(C)(C)N(C(=O)COc3ccc(Cl)cc3Cl)c3ccccc32)cc1 2081231 UMNLFIAHDUDXLP-HHHXNRCGSA-N 468.424 7.202 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)sc2c1CC[C@H](C(C)(C)C)C2 2085507 WIWIEQFDRBKUKA-INIZCTEOSA-N 488.609 6.746 0 50 JKAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 2261296 UAOKVPCKLWGRSJ-UHFFFAOYSA-N 472.444 5.877 0 50 JKAA CCOCCCn1c(S)nnc1-c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(C(C)C)cc1)N2 2791696 TZCFNHGMEUXFFM-IEBWSBKVSA-N 494.587 5.641 0 50 JKAA O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1ccc(OC(F)F)cc1 2808943 GHNZPTHRITUWQS-UHFFFAOYSA-N 453.417 5.077 0 50 JKAA CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 2831843 IWJBFGQWEJOYMI-GRSHGNNSSA-N 480.355 5.622 0 50 JKAA COc1ccc(CCCc2nnc(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)n2C)cc1 2859666 QWHLPKLWODDPGE-UHFFFAOYSA-N 493.658 5.162 0 50 JKAA C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccccc1Sc1ccccc1 2879291 NTFKMXHOUBXWJM-CQSZACIVSA-N 481.426 5.450 0 50 JKAA CCCCCc1ccc(OCCCCNC(=O)c2ccc3ccccc3c2O)c(CCCCC)c1 4583578 UVGVGBHENHKSCY-UHFFFAOYSA-N 475.673 7.600 0 50 JKAA COC(=O)c1ccccc1NC(=O)N1CCc2c(sc3c2CCCC3)[C@H]1c1ccc(F)cc1 8609114 GBBFLJIBMGYZKJ-HSZRJFAPSA-N 464.562 5.732 0 50 JKAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)CCc1c[nH]c3ccccc13)C2 11910728 MHRSJIJLPHQYHO-UHFFFAOYSA-N 498.652 5.041 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 12125729 LFRDKIJVLUMABV-DEOSSOPVSA-N 450.648 5.561 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)cc1C 12149209 JSHAWIFTLLBPKB-LJAQVGFWSA-N 483.656 5.527 0 50 JKAA CCOc1ccc(-c2noc(CCCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1OC 16488109 KWQLPWQZTWMVGX-UHFFFAOYSA-N 483.874 5.778 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(C/C(Cl)=C/c1ccccc1)CC2 16672146 FFXQRXCUJCICKW-UMMPJKARSA-N 454.397 6.585 0 50 JKAA Brc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1Br)O2 25558703 GGRAELWWKQMDLJ-IRLDBZIGSA-N 484.191 6.454 0 50 JKAA Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 238899872 HEFWBRVSCFCCMX-FIVLCTCKSA-N 497.085 6.163 0 50 JKAA CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@H]1C2 248225688 JCFVUQKPWFHZHI-DJSJKVRESA-N 495.685 6.488 0 50 JKAA biogenic Cc1nc(-c2ccc(CCNC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)s2)cs1 497738334 QZBYFVHNQRVMDA-UHFFFAOYSA-N 462.522 5.357 0 50 JKAA O=C(OC1(Cc2ccccc2Br)CCC1)c1ccc(-c2ccccc2OC(F)(F)F)o1 1875338720 IWZFJSKVIUCLNL-UHFFFAOYSA-N 495.291 6.930 0 50 JKAA C[C@H]1CC(n2nc(-c3cncc(Br)c3)nc2CCCc2ccc(F)cc2)C[C@H](C)O1 1875349491 ZLLSAVUQZKDFBJ-HOTGVXAUSA-N 473.390 5.546 0 50 JKAA CC1CCN(C(=O)c2cc(I)ccc2NC(=O)c2ccccc2Cl)CC1 1111493 WOAJWRWVJSPEIJ-UHFFFAOYSA-N 482.749 5.069 0 50 JKAA Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(COc2ccccc2Cl)o1 1156592 WWISUOPYDLSZGV-UHFFFAOYSA-N 482.787 5.412 0 50 JKAA CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc5ccccc5o4)c3)nc2c1 1183340 UETYGBIKRFQTIY-UHFFFAOYSA-N 455.539 6.491 0 50 JKAA O=C(NCc1ccc(Cl)cc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1189927 BMBMADCEPGLPGD-UHFFFAOYSA-N 491.012 5.666 0 50 JKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2c1 2079383 MYQFMPZPNLQRRX-UHFFFAOYSA-N 457.957 7.027 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(CC(C)C)cc3)c(C)s2)cc1 2113125 KNDWRPGCFPFVQG-UHFFFAOYSA-N 467.660 6.233 0 50 JKAA O=C(Nc1ccc(I)cc1C(=O)NCc1ccccc1)c1ccccc1Cl 2182481 IUEBTUNBRTWAFC-UHFFFAOYSA-N 490.728 5.127 0 50 JKAA Cc1cc(C)c2oc(C(=O)Nc3c(C(=O)c4ccc(F)cc4)oc4ccccc34)cc(=O)c2c1 2235914 WUWHLBARWRYKNA-UHFFFAOYSA-N 455.441 5.778 0 50 JKAA COc1ccc(C(=O)Nc2ccn(Cc3ccccc3F)n2)cc1COc1ccccc1Cl 2755263 DKQHEGSQGZYODL-UHFFFAOYSA-N 465.912 5.564 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2cc(C)ccc2C)c1C 2772175 BQCQYBXEXAMAKN-UHFFFAOYSA-N 454.523 5.494 0 50 JKAA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc(Cl)cc5C)o4)nc3c2c1C 2799449 UKSAEZRXSGEVOD-UHFFFAOYSA-N 468.922 5.235 0 50 JKAA O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1cccc2c(Br)cccc12 2847801 ATIIWAYSONTHAC-UHFFFAOYSA-N 461.384 5.981 0 50 JKAA CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C)oc2cc1OCc1cnn(-c2ccccc2)c1 2868053 MPXYEDMIZJAUQQ-UHFFFAOYSA-N 454.501 6.235 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 2993568 WEERWFVSKSQRSX-CQSZACIVSA-N 499.620 5.001 0 50 JKAA CCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C1=O 6173557 YZFBHSUMMLYPSK-KEBDBYFISA-N 489.380 5.596 0 50 JKAA Fc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc4ccccc4c3)cs2)cc1 8407294 MNSKOSAMOUNAOU-XMMPIXPASA-N 455.583 7.520 0 50 JKAA COc1cc2c(cc1NC(=O)c1cc(-c3ccncc3)nc3ccc(C)cc13)oc1ccccc12 8670181 VOZGJWXWFGEVPS-UHFFFAOYSA-N 459.505 6.766 0 50 JKAA O=c1/c(=C\c2ccccc2Br)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 8846597 XHQLONDMSWQZET-HMMYKYKNSA-N 459.368 5.400 0 50 JKAA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(Cc1c(C)cc(C)cc1-n1cccn1)CC2 11881040 VJGLSTFNLXHEJV-WDYNHAJCSA-N 486.660 5.009 0 50 JKAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cccc(Cl)c2)cc1OCc1ccco1 14884044 VFRFRSXRMVCNSD-NRFANRHFSA-N 455.938 5.342 0 50 JKAA COc1cc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(C)cc2)ccc1OC1Cc2ccccc2C1 14988020 WCGYHEGKZNQKFC-SANMLTNESA-N 471.597 5.371 0 50 JKAA Clc1ccccc1CSc1nnc2c(n1)O[C@@H](c1c[nH]nc1-c1ccccc1)Nc1ccccc1-2 15015834 YQKSWMMFQFTUBK-DEOSSOPVSA-N 498.999 6.378 0 50 JKAA O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20149162 RTGBCWHZVNVNCO-UHFFFAOYSA-N 481.017 5.319 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(CC)c4C)cc3n2)s1 20213024 ZKNJJYPGNFSKEN-UHFFFAOYSA-N 462.501 5.125 0 50 JKAA COc1cc(Cl)c(CN2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc1OC 20773925 WVGDRLSCUGCVCM-GOSISDBHSA-N 455.961 5.641 0 50 JKAA CC(C)(C)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 31982451 YCADFOXVGUGHRV-UHFFFAOYSA-N 469.669 6.595 0 50 JKAA in-vitro COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1 34894481 FJKKCRCBBAXLQZ-UHFFFAOYSA-N 460.361 5.476 0 50 JKAA Cc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 39959724 OIGHSLVULTVXOD-OAQYLSRUSA-N 470.450 7.843 0 50 JKAA O=C(NC[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 39959774 ARNXVBNFGHHUOX-JOCHJYFZSA-N 451.522 5.622 0 50 JKAA CC(C)c1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 55036959 FGQKNXCDRZQKFR-UHFFFAOYSA-N 478.065 6.363 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OCc5ccccc5)cc4)Oc4ccccc4[C@H]3C2)cc1OC 239287507 CXCWZDUREKWZJN-JOMNFKBKSA-N 492.575 6.525 0 50 JKAA CC(C)C/C=C/C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257350542 YGYAZLJSDLJTFP-BGUSTZBLSA-N 496.820 9.542 0 50 JKAA CC(=O)O[C@H]1C[C@H]2[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@H]12 257355702 CCNIYQVWQJGGBH-LWEVBCRJSA-N 488.753 7.581 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)n2cnc(-c3ccc(OC)c(OC)c3)cc12 633257 SATFTUXQGBUDLB-UHFFFAOYSA-N 499.350 5.733 0 50 JKAA Cc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c1 1171412 DICXCBHAJRBOBB-UHFFFAOYSA-N 458.370 5.681 0 50 JKAA CC[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21 2186122 VHUOXERIKQWIJE-LJQANCHMSA-N 469.595 6.206 0 50 JKAA in-vitro O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl)c1ccc(F)cc1 2249708 WTOYCWAKGBFWGX-NRFANRHFSA-N 474.315 5.612 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1OC 2257598 PSIBAQWJGQTALV-JWQCQUIFSA-N 490.922 5.301 0 50 JKAA CCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)cc1 2375825 MVEDJPPIYICUET-UHFFFAOYSA-N 489.666 5.928 0 50 JKAA CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)COc1ccc(C)c(C)c1 2789346 SNCKBRDWOOWOEF-UHFFFAOYSA-N 459.567 6.379 0 50 JKAA Fc1ccccc1CSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)Nc1ccccc1-2 2822602 UJTHSXIGPAVCMS-JOCHJYFZSA-N 460.490 5.202 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2C)cc1 2874830 FHWSPBHXXDCBJL-UHFFFAOYSA-N 462.615 5.199 0 50 JKAA CCc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCC2 2945956 QWYHBHRETZJFBV-UHFFFAOYSA-N 469.404 6.066 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1 2994763 WDKFYWNHHTVUMJ-UHFFFAOYSA-N 475.639 6.577 0 50 JKAA COc1ccc(-c2nc3cc(Cl)ccc3cc2CN(C[C@H]2CCCO2)C(=O)c2ccco2)cc1 11790914 QLHJLOPZTSOCKI-HSZRJFAPSA-N 476.960 5.978 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)[C@@H]2CCOC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2 12204917 NZCQXBHEONVAFD-HXOBKFHXSA-N 499.007 5.189 0 50 JKAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N(C)CC[C@@H]3CCCCO3)c2n1Cc1ccccc1 12240718 SQZYDWKGBDTPKP-QHCPKHFHSA-N 476.621 5.019 0 50 JKAA Cc1ccc2nc(-c3cccs3)c(CN(CCCN3CCCC3=O)C(=O)C3CCCCC3)cc2c1 12247956 MAJMBAPSJGYBRJ-UHFFFAOYSA-N 489.685 6.193 0 50 JKAA CCOC(=O)c1c(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)sc2c1CCCC2 13577019 WIZXDHRBWKUGEH-UHFFFAOYSA-N 490.046 5.853 0 50 JKAA COc1ccccc1/C=C1\SC(=O)N(CCC(=O)N2c3ccccc3Sc3ccccc32)C1=O 13755984 SLIZOMLMUAILRB-KQWNVCNZSA-N 488.590 5.951 0 50 JKAA biogenic Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 13944973 KJAVXOQIAQTZPE-UHFFFAOYSA-N 496.721 5.859 0 50 JKAA O=C(Nc1cccc2ccccc12)/C(=C\c1ccco1)NC(=O)c1ccccc1Br 16115444 WNKCCDCWTHSUTP-PXLXIMEGSA-N 461.315 5.605 0 50 JKAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(OCc3ccccc3)c2)CC1 16425383 JEOMJJWUPLNAAI-UHFFFAOYSA-N 477.992 5.230 0 50 JKAA FC(F)(F)c1cccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3cccn3-c3nccs3)C2)c1 20272094 YJAILJMXSWNBEB-QGZVFWFLSA-N 457.525 5.722 0 50 JKAA Cc1cccc(-c2nc(CSc3nnc(-c4csc5c4CC[C@@H](C)C5)n3C)cs2)c1 20417602 DBLTVSGDOHIHTA-OAHLLOKOSA-N 452.674 6.393 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OB(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 169810004 APDCUDTVQNGARJ-QBRFULHBSA-N 476.595 8.404 0 50 JKAA COc1ccc(OC)c(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3cccc(C)c3)C2)c1 241383366 MURWINFLNAWLFT-LJQANCHMSA-N 469.335 5.359 0 50 JKAA C[C@H](CC[C@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253500191 YTYFNWLHEUUCIW-BXJXQJLKSA-N 450.707 7.250 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 257357440 OARSBVJBXGMAEH-DSRLQPEJSA-N 470.782 8.676 0 50 JKAA O=C(NC1CCC(N2CCCCC2=O)CC1)c1c(F)cccc1Sc1ccc(Cl)cc1 1875308324 ZXTFEDJDGZZLKW-UHFFFAOYSA-N 461.002 5.684 0 50 JKAA CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1cn(-c2ccc(Br)cc2)cn1 2325860413 HPTUXFSZQLTDEU-HZPDHXFCSA-N 470.367 5.332 0 50 JKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 865727 ZZSNEPSTXMXURG-SWLSCSKDSA-N 476.402 5.756 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1OC 881578 PBZILOFREBBJMD-UHFFFAOYSA-N 463.584 5.416 0 50 JKAA COc1ccc(Oc2coc3cc(OCc4ccc(Br)cc4)ccc3c2=O)cc1 939358 ICLYUUXXJGCIQL-UHFFFAOYSA-N 453.288 5.935 0 50 JKAA biogenic Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1 991997 QCAXPKCMHCUSTQ-INIZCTEOSA-N 466.331 5.438 0 50 JKAA Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc(-c5nc6ccccc6[nH]5)c4)cc3C2=O)c1C 1085681 SLSFTVRZSKDJQM-UHFFFAOYSA-N 486.531 5.900 0 50 JKAA CCc1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 1145530 MVQSAJRPOYUYEK-UHFFFAOYSA-N 496.938 5.755 0 50 JKAA Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 1180249 YZPPACVOQANTAA-UHFFFAOYSA-N 488.396 5.446 0 50 JKAA aggregator O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 1751145 FMSQUDVLFWPBMX-FNORWQNLSA-N 457.304 6.711 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3cc(C)c(Cl)cc3OC)nc3ccccc3c2=O)cc1 2262832 VRDYTYONYPEEKG-UHFFFAOYSA-N 495.988 5.096 0 50 JKAA O=C(Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O)c1ccccc1Cl 2302583 XILYSAHSDWQBRF-UHFFFAOYSA-N 453.723 5.863 0 50 JKAA COc1ccc(N[C@H](CC(=O)c2ccccc2)C(=O)O[C@@H](C)C(=O)c2ccc(Cl)cc2)cc1 2818898 NKMGNRLSTRRQMZ-GAJHUEQPSA-N 465.933 5.217 0 50 JKAA Cc1cc(Br)c(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)o2)cc1C 2836309 QVZAZMGUXRCLIQ-UHFFFAOYSA-N 490.423 5.882 0 50 JKAA Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)c(C)cc1I 2855879 IQYLRSQAJKRTOF-UHFFFAOYSA-N 450.103 5.232 0 50 JKAA O=C(NCc1c(Cl)c(Cl)cc(Cl)c1OC(=O)c1ccc(Cl)cc1)c1ccccc1 2885469 RNDLSVSCAIUTDO-UHFFFAOYSA-N 469.151 6.449 0 50 JKAA Cc1ccccc1N(CCN(C(=O)c1ccccc1F)c1ccccc1C)C(=O)c1ccccc1F 2952577 RPZQVCARTKKJBN-UHFFFAOYSA-N 484.546 6.575 0 50 JKAA O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1cccc2ccccc12 2971407 XSRCIGZAVVRBTC-UHFFFAOYSA-N 454.354 6.596 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1 7059274 LOEIAEPMGGHYQY-JWQCQUIFSA-N 472.932 5.161 0 50 JKAA Cc1ccccc1Cn1c(SCc2ccc(C(=O)NC3CCCC3)cc2)nc2ccncc21 8606385 GIBLAKAPWWVOJW-UHFFFAOYSA-N 456.615 5.753 0 50 JKAA Clc1ccc2c(c1)C1=C([C@@H](c3cccs3)N3NC=NC3=N1)[C@@H](c1cccc(Br)c1)O2 9461763 MLOYHQQXEJGQJY-NHCUHLMSSA-N 497.805 5.968 0 50 JKAA Cc1c(C(=O)N(C)Cc2cscn2)sc2ncnc(NCc3cc4ccccc4s3)c12 12155892 QCBIFGFMDVJZPR-UHFFFAOYSA-N 465.629 5.555 0 50 JKAA O=C(Nc1cc(C(=O)NCCc2cn3ccsc3n2)c2c(c1)ncn2C1CCCC1)c1ccccc1 12158713 MMMVHSWJDADYCR-UHFFFAOYSA-N 498.612 5.085 0 50 JKAA O=C1S[C@H](Cc2ccc(O)cc2)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 12366834 GNWRWOJMBZGNPL-AREMUKBSSA-N 465.574 5.991 0 50 JKAA CC(=O)c1c(S)nc(-c2ccccc2)nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 12380055 LEUQHQUCKFONTN-UHFFFAOYSA-N 480.637 5.547 0 50 JKAA O=C(NCCc1c[nH]c2ccccc12)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 13959824 IBGKQBOZUWVICZ-UHFFFAOYSA-N 489.910 5.584 0 50 JKAA O=C(c1ccoc1)N1CCC[C@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 14960558 OAWDAVOESCIJSY-DEOSSOPVSA-N 458.602 5.590 0 50 JKAA COc1ccc(CN[C@@H]2CCc3c(sc4ncn(Cc5cc6ccccc6s5)c(=O)c34)C2)cc1 14996951 QRPRUEQPMYYUJC-LJQANCHMSA-N 487.650 5.377 0 50 JKAA O=C(CCCCCCC(=O)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1 15637009 MAYOCEMNPYAONT-UHFFFAOYSA-N 476.620 8.057 0 50 JKAA O=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1c2c(nc3ccccc13)CCCC2 16293832 PLVAHSLDOGAWME-UHFFFAOYSA-N 457.551 5.303 0 50 JKAA O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc(-c2cccnc2)nc2ccccc12 16392711 FXOSSWCOWLKVAD-UHFFFAOYSA-N 466.610 6.473 0 50 JKAA CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 28769049 PVLHOJXLNBFHDX-XJARAYKRSA-N 460.743 6.741 0 50 JKAA biogenic COC(=O)c1sc2nc(CN(C)[C@H](C)c3ccon3)ccc2c1NC(=O)c1ccc(C)cc1C 64093336 FFOYZKATRGKBFZ-MRXNPFEDSA-N 478.574 5.133 0 50 JKAA CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3ccccc3)C2=O)cc1 95528630 ABZLCMMOYZDYTM-VWLOTQADSA-N 487.625 5.049 0 50 JKAA CCC(=O)N1N=C2[C@@H](C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]23C)[C@@H]1c1cccc(F)c1 225596651 FTODTWDQQDCOFV-COVDIBFCSA-N 450.642 7.134 0 50 JKAA O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263584844 BNLMVRREGMKIHN-KRWDZBQOSA-N 454.409 5.147 0 50 JKAA biogenic CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCC2)cc1 1775977434 YXSFFNAJHRRSJB-HHHXNRCGSA-N 467.613 6.359 0 50 JKAA COC(=O)C1=C(C)N2C(=N[C@H]1c1ccc(C(C)C)cc1)NC(=S)N[C@@H]2c1ccc(C(C)C)cc1 1848443183 YGFVQHCLNFWIOR-ZEQRLZLVSA-N 476.646 5.270 0 50 JKAA CC(C)(C)N1C(=O)C[C@@H](C(=O)N2Cc3ccccc3OC3(CCC3)C2)[C@@H]1c1ccc(Cl)c(F)c1 1875346374 BPAZOVQBGZUGSS-DVECYGJZSA-N 484.999 5.511 0 50 JKAA Cc1ccccc1/N=c1\scc(-c2ccc(Br)cc2)n1CCCN1CCOCC1 623372 ISKVKQVSZAWNSF-BZZOAKBMSA-N 472.452 5.242 0 50 JKAA C[C@@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br)c1ccccc1 827082 AAANHCJDEWRTCB-LLVKDONJSA-N 495.324 5.730 0 50 JKAA COc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3C)nnc2-c2ccc(Cl)cc2)cc1 870427 MZLKQPAOUJSRLL-MRXNPFEDSA-N 456.999 5.089 0 50 JKAA CCOC(=O)c1cc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)ccc1Cl 1135231 GXZMZYPHPGZNEO-GWPIOJQVSA-N 485.967 5.262 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2c(C)cccc2CC)S(=O)(=O)c2ccc(Cl)cc2)cc1 1145131 TWIFMKXGYKHEDW-UHFFFAOYSA-N 487.021 5.444 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1174603 BXQHVQUYNXBKFQ-UHFFFAOYSA-N 474.369 5.381 0 50 JKAA Cc1cccc(Oc2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@]4(C)C3=O)cc2)c1 1179858 JGDRRSGDMXZKMG-JBNACGBESA-N 471.556 6.574 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(Cl)cc2)cc1 1817053 XNMBWMYKUGIANJ-UHFFFAOYSA-N 479.005 5.890 0 50 JKAA COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cccc23)cc1 2079513 XGOSOFXMFJBZLD-UHFFFAOYSA-N 490.353 6.021 0 50 JKAA COc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)c1OC 2094840 FFWNJGSWSQWPFD-XMMPIXPASA-N 472.570 5.660 0 50 JKAA Cc1c(C)n(C(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)c2ccccc12 2264423 DWWXTPSVDRLHRB-UHFFFAOYSA-N 460.049 6.488 0 50 JKAA CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc(OC)cc2)c2ccccc2)C[C@@H]1C 2273290 HLIBWYZVFMRSJC-DWACAAAGSA-N 470.613 6.789 0 50 JKAA CCCc1ccc([C@H](C)NCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 2789430 NLZOIMZWGMSLFK-HNNXBMFYSA-N 458.425 5.814 0 50 JKAA CCSc1nnc2c(n1)O[C@H](c1cccc(Oc3ccccc3)c1)N(C(C)=O)c1ccccc1-2 2823047 FBVJXXZSSBFFNC-RUZDIDTESA-N 470.554 5.887 0 50 JKAA Cc1ccccc1NC(=O)Nc1nnc(-c2ccccc2SCc2ccc(F)cc2)s1 2977222 TWLYYJIWWSDACP-UHFFFAOYSA-N 450.564 6.589 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccccc2)cc1 9296230 XDGSRNRKVVBFTR-RTBURBONSA-N 450.608 5.215 0 50 JKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(Cl)c(Cl)c4)nc32)cc1 9592581 KSAURZBDIYMPNT-UHFFFAOYSA-N 452.263 6.730 0 50 JKAA COc1cccc(C[C@@H](C2CCN(Cc3cccn3-c3cccnc3)CC2)N(C)C(=O)c2ccco2)c1 11841533 OBEURRDOGWTCRC-NDEPHWFRSA-N 498.627 5.069 0 50 JKAA Cc1ncsc1CCC(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2cccs2)CC1 12149928 FVADHJWWFLMLGE-QFIPXVFZSA-N 481.687 5.068 0 50 JKAA CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 13802187 ZXJZOEODZSDMIP-VWNXMTODSA-N 483.793 6.744 0 50 JKAA O=C(Nc1ccc(I)cc1C(F)(F)F)C(c1ccccc1)c1ccccc1 14278720 GGHAVDZCTYBHAX-UHFFFAOYSA-N 481.255 6.081 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1OC 14973682 APSDYBHQFSHUHF-SANMLTNESA-N 494.607 5.340 0 50 JKAA Cc1ccc(F)cc1NC(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@@H](C)C1 14991446 PCRVGHCVRUZNRJ-LJQANCHMSA-N 490.575 5.779 0 50 JKAA CCOc1ccc(N(Cc2ccc(C(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 15684632 DAHDTIWCCJTXOE-UHFFFAOYSA-N 478.614 5.025 0 50 JKAA CCOc1ccc2nc(SCc3nc(N)nc(Nc4cccc(Cl)c4C)n3)sc2c1 17146739 NWCROGRAQBWOSL-UHFFFAOYSA-N 459.000 5.460 0 50 JKAA COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c(OC)c1 25581490 KGAIKJQDZBOBMV-SQJMNOBHSA-N 450.922 5.608 0 50 JKAA O=C(CSC(=S)N1CCCC1)N1N=C(c2ccc3c(c2)CCCC3)C[C@H]1c1ccccc1 45067894 DNJQBLYUKZATDX-DEOSSOPVSA-N 463.672 5.357 0 50 JKAA FC(F)Oc1cc(Cl)ccc1C1=C[C@H](c2ccc(Br)cc2)n2ncnc2N1 101199630 JEUKWMHLTQHPQX-OAHLLOKOSA-N 453.674 5.351 0 50 JKAA CCC(=O)c1ccc(Br)cc1N[N+](=O)c1cc(Br)ccc1C(=O)CC 334157467 BOALUVXUJWQPQA-UHFFFAOYSA-O 469.153 5.835 0 50 JKAA O=C1C[C@H](c2ccc(-c3ccccc3C(=O)O)o2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415457 KKCQYWHAZXDART-NRFANRHFSA-N 480.495 6.261 0 50 JKAA biogenic Nc1c(-c2ccc(C(=O)O)cc2)cc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(=O)O)cc1 888085236 SJZOGPUPSBNNTA-UHFFFAOYSA-N 453.450 5.364 0 50 JKAA Cc1cc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCCCC3)no2)ccc1OC(C)C 1857799424 AYRNKEWBISJEGK-DEOSSOPVSA-N 482.024 6.048 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OC(=O)c3ccco3)cc12 623795 RSRXKOZBYGTLJF-UHFFFAOYSA-N 455.260 5.851 0 50 JKAA biogenic COc1cc(-c2ccc(NC(=O)c3ccccc3)c(OC)c2)ccc1NC(=O)c1ccccc1 642147 SOORYFITMXVGRI-UHFFFAOYSA-N 452.510 5.875 0 50 JKAA O=C(CSc1nnc(-c2cccs2)n1-c1cccc(C(F)(F)F)c1)c1ccc(F)cc1 1058183 CYPQJRVZFSWJFG-UHFFFAOYSA-N 463.481 6.129 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(OCC)c(Cl)c3)cc2)cc1Cl 1074755 HNAONYWYHRALQL-UHFFFAOYSA-N 473.356 6.295 0 50 JKAA COc1ccccc1-c1coc2cc(OC(=O)c3c(C)oc4ccc(OC(C)=O)cc34)ccc2c1=O 1165334 CAXXOOAJLSPPAE-UHFFFAOYSA-N 484.460 5.668 0 50 JKAA biogenic Cc1cccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1C 1167831 CSKIDVWFBYTTRZ-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA COc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1194211 SYIVMJBQAWEFSG-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 1206806 SAGCYDBMHVPWLZ-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3Cl)oc2NCc2ccccc2)cc1 1548844 PRHFJAAEAJPLHH-UHFFFAOYSA-N 473.381 6.402 0 50 JKAA COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Br)cc2)cc(OC)c1OC 2747322 HWNZKSGVVPIAOK-QFIPXVFZSA-N 469.335 5.246 0 50 JKAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 2752583 SWNVQGVPOJARAL-UHFFFAOYSA-N 461.795 5.803 0 50 JKAA O=C(NCc1cccc(CNC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl 2756111 ONZZANHNTKRDTF-UHFFFAOYSA-N 482.194 6.160 0 50 JKAA CCc1c(C)sc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1C(=O)OC 2852483 LIEIGRRELRDTPC-UHFFFAOYSA-N 472.463 5.231 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)c4cccc(Cl)c4Cl)ccc3o2)cc1Br 2936861 YUPYUJVYMUEVTB-UHFFFAOYSA-N 492.156 6.825 0 50 JKAA COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 3003690 VLNZWUTXOVPXEK-ODLFYWEKSA-N 451.837 5.051 0 50 JKAA Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2 3960759 GNMUEVRJHCWKTO-FQEVSTJZSA-N 492.004 5.534 0 50 JKAA in-man COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCc1cccc2ccccc12 8439247 PWQQMAJUTHSGOT-WGOQTCKBSA-N 464.546 5.198 0 50 JKAA Cc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)sc1C(=O)N(C)C 8686042 CZENQEBSMFTWFN-BYBLBYPZSA-N 492.595 6.233 0 50 JKAA O=C(Nc1cccc(Cl)c1)Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1 9355061 YVUBOVHRNNKQOQ-UHFFFAOYSA-N 452.917 5.086 0 50 JKAA COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCc1ccccc1 9892654 PKFDORSCWNVPHC-IWIPYMOSSA-N 488.565 5.258 0 50 JKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)c1 12191034 MCKGQHYRRIJPBB-UHFFFAOYSA-N 470.523 5.812 0 50 JKAA CCOc1ccc(-c2c(C)sc(NC(=O)Nc3ccccc3Br)c2C(=O)OC)cc1 13746486 YHKNAOUHRZFLOF-UHFFFAOYSA-N 489.391 6.315 0 50 JKAA CC(C)c1ccc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)cc1 14540290 ACLSRAWDHVQRBH-UHFFFAOYSA-N 496.655 5.247 0 50 JKAA O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc(Oc2ccccc2)c1 14989861 KEYWKCYNBJWLOF-BVAGGSTKSA-N 484.625 5.369 0 50 JKAA COc1ccc(CN(CCc2cccc(Cl)c2)Cc2ccc(OC)c3ccccc23)c2ccccc12 19772024 XBSUHUVUFNIMRR-UHFFFAOYSA-N 496.050 7.909 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3cnn(Cc4ccccc4F)c3)c3cc(Cl)ccc3n2)s1 20212996 HQRPAJYYMJZKSC-UHFFFAOYSA-N 490.991 6.815 0 50 JKAA CC(C)c1cc(C(N)=O)c(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)s1 20550096 YDWLDWIWSQVFSZ-UHFFFAOYSA-N 450.951 5.486 0 50 JKAA Cc1cccc(Cn2cc(Cl)c(NC(=O)c3ccc(OCc4c(C)noc4C)cc3)n2)c1 20617519 UUUKQYGOHCXPPS-UHFFFAOYSA-N 450.926 5.329 0 50 JKAA COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c(OC)c1 25581503 KGAIKJQDZBOBMV-PXDATVDWSA-N 450.922 5.608 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@]3(C)CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)[C@@H](O)C[C@]43C)[C@@H]2C1 85801768 VZRKWGPIZJDNHC-XQKPYIJYSA-N 488.665 5.023 0 50 JKAA biogenic BrC1(Br)[C@]23CCC[C@]12[C@@]12CCC[C@@]1(C3)C2(Br)Br 104310275 NDFBFCVNLYJJFG-XWLWVQCSSA-N 489.871 5.703 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 136628931 KRQCFZNUKDVABU-PWRODBHTSA-N 473.743 5.698 0 50 JKAA C[C@H]1[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)[C@]1(O)Cc1ccccc1Cl 245309644 DOEPBBBBSKBRKS-KPCIKYAGSA-N 474.859 7.278 0 50 JKAA CCOC(=O)[C@H](CC(=O)c1ccc(Cl)c(Cl)c1)c1cc(=O)oc2c(OC)c(OC)ccc12 1775972375 YCRHBKAGKYYSJT-OAHLLOKOSA-N 479.312 5.037 0 50 JKAA CCCCc1nc(-c2nc(-c3cccc(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)c(Cl)[nH]1 1776111923 XSIIOTFITIMTCU-UHFFFAOYSA-N 454.914 5.106 0 50 JKAA C[C@@H]1CCC[C@@H](C)C1n1nc(-c2ccc(N3CCCC3)cn2)nc1-c1ccc(-c2cnn(C)c2)o1 1875349302 SVNZTZWMDBYNPK-RTBURBONSA-N 471.609 5.598 0 50 JKAA Cc1cccc(N2CCN(CCNCc3cn(-c4ccccc4)nc3-c3ccccc3)CC2)c1C 1875352101 UBCULOCQDMFUSJ-UHFFFAOYSA-N 465.645 5.068 0 50 JKAA Cc1ccc(S(=O)(=O)N2CC(C(=O)N3CC4(CCCC4)c4ccccc43)=Cc3ccccc3C2)cc1 2325874372 KIKWMZZINOTBQX-UHFFFAOYSA-N 498.648 5.442 0 50 JKAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2)N2N=CNC2=N3)cc1OC 637991 RYLBXYSQGBFZHB-DQEYMECFSA-N 472.932 5.161 0 50 JKAA CSc1ccccc1NC(=O)CN(Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 687707 LPQPCFYTYWGZEU-UHFFFAOYSA-N 475.035 5.200 0 50 JKAA O=S(=O)(Nc1ccc(CCc2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1 696123 BKRBKWNVNSVCMA-UHFFFAOYSA-N 492.622 5.073 0 50 JKAA O=C(NCc1ccco1)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 852050 YHTWPFPVSOTPCS-PXLXIMEGSA-N 491.341 5.389 0 50 JKAA COc1ccc(C)cc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 879874 QRQZDOKLZRWGKP-UHFFFAOYSA-N 486.593 5.651 0 50 JKAA O=C(Nc1cccc2ccccc12)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccco1 1113171 RSYMEJWOLPCVJD-BKUYFWCQSA-N 451.309 6.149 0 50 JKAA COc1ccc(OC)c(N(C(=O)Cc2ccccc2)c2nc(-c3ccc(C)cc3)c(C)s2)c1 1140711 XPVZNHCTOGAGNU-UHFFFAOYSA-N 458.583 6.352 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3cccc(F)c3)n2-c2ccc(Cl)cc2)cc1 1305975 ZKCZJKPDVFDQPX-UHFFFAOYSA-N 468.941 5.466 0 50 JKAA O=c1[nH]c(SCc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2051374 CLCWUWDIUULEJN-UHFFFAOYSA-N 481.364 5.221 0 50 JKAA CCOC(=O)c1c(NC(=O)Cc2ccc(OCC)c(OCC)c2)sc2c1CCCCCCC2 2735400 MTDVFMWWWKZGAM-UHFFFAOYSA-N 473.635 5.953 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Br)cc1)N(Cc1ccc(F)cc1)C3=O 2862239 IYRCDGMCCWZEAH-QHCPKHFHSA-N 492.344 6.057 0 50 JKAA COc1cc2c(-c3cccnc3)nc3c(c(-c4ccccc4)nn3-c3ccccc3)c2cc1OC 2873440 XTIOQDMQBQXVDK-UHFFFAOYSA-N 458.521 6.320 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccccc2O)c(C)c1 2875847 MUJVMACIBHLGJF-UHFFFAOYSA-N 479.005 5.949 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc1 2978609 ZLGKUZVBHDLJEG-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1ccc(Cl)cc1 2982879 LRSMZBFQVCSVTM-UHFFFAOYSA-N 497.832 5.971 0 50 JKAA Cc1cccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c1 8682295 YRXKNBRJRUBHOV-UHFFFAOYSA-N 457.327 6.971 0 50 JKAA aggregator COc1ccc(F)c(CN2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)c1 11910512 BWJCEQDIJFSSCS-RUZDIDTESA-N 486.534 5.301 0 50 JKAA CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1cccc3c(C)c(C)[nH]c13)CCO2 12029098 PXQFSAPTTICSKX-UHFFFAOYSA-N 468.601 5.237 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3sccc3C)CC2)c1 12247478 AKAFUJFZVSYIAF-JOCHJYFZSA-N 484.691 5.297 0 50 JKAA O=C(Nc1cccc(CN2CCOCC2)c1)c1ccc(COc2ccccc2Br)cc1 13881937 DKHXKGVKCWCESU-UHFFFAOYSA-N 481.390 5.113 0 50 JKAA COc1ccccc1CNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1CC1CCCCC1 14981985 SQOOSHASQLJBCX-URXFXBBRSA-N 478.662 5.003 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccccc2F)CC1 14993919 HKYDPLUICILDAD-MUUNZHRXSA-N 457.593 5.349 0 50 JKAA O=C(NCc1ccccc1)/C(=C\C=C\c1ccccc1)NC(=O)c1cccc(Br)c1 16192670 JDPIWBINCJTFGC-RBPCGSGSSA-N 461.359 5.093 0 50 JKAA O=C1C[C@H](Sc2nnc(Nc3ccccc3)s2)C(=O)N1c1ccc(Cl)c(Cl)c1 18250036 BNRQSSDIKPKKPI-AWEZNQCLSA-N 451.360 5.013 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(Cc2coc3ccccc3c2=O)C1 20909550 VKWFLGAMXPDERA-HSZRJFAPSA-N 488.591 6.000 0 50 JKAA CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1cc(C)c2ccccc2n1)c1ccnc2ccc(OC)cc12 26690338 XNLQXNDAUCSSKU-SZGTYURGSA-N 467.613 6.341 0 50 JKAA biogenic COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2)c(O)c1 39959719 VOMBZDZOZNCTBI-FQEVSTJZSA-N 451.548 6.081 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1cccn1-c1nccs1)C2 64157826 YUEBHNNFSRUBAZ-XMMPIXPASA-N 487.625 5.472 0 50 JKAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 225349077 ZXMAQVWJQVIJPQ-DOQQYFFYSA-N 451.953 6.072 0 50 JKAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1 229990655 NVTAQODLHBKFID-RBZQAINGSA-N 497.378 5.833 0 50 JKAA COc1ccccc1[C@@H](CC(=O)N1CCCCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 253413235 UERLFXSLDYZDOE-OAQYLSRUSA-N 499.563 5.414 0 50 JKAA biogenic CC[C@H](CC[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@]12C)C(C)C 1848443679 PBWOIPCULUXTNY-CVCPMJNCSA-N 456.755 8.596 0 50 JKAA CC(C)[C@@H]1CC[C@@H](NC(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)[C@@H](Cc2ccc(Cl)cc2)C1 1875352272 ZHTCGGCDFDAQPL-UVWWXKGLSA-N 487.047 6.643 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)Cc2ccc(Cl)c(Cl)c2)cc1 659654 HGTBMSXHJBPKGN-UHFFFAOYSA-N 481.376 5.271 0 50 JKAA COc1ccc(C)cc1N(CC(=O)Nc1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 1172954 XJLOTRUWIVGXLA-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA O=C(Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1ccc(Br)o1 1204381 DKHDJVZLGBDMON-UHFFFAOYSA-N 452.091 6.409 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 1305977 JJGOPLPEFNHUHQ-UHFFFAOYSA-N 489.910 5.732 0 50 JKAA CCc1ccccc1N1C(=O)c2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccccc3)cc2C1=O 1838351 FLTJWPZCEJVXCV-MUUNZHRXSA-N 489.527 5.831 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2I)sc2c1CCCCCC2 2091486 CMGUIUKQSLXVSL-UHFFFAOYSA-N 469.344 5.051 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)c1ccc(Br)cc1 2350580 NYFOOZDUIHFCNL-UHFFFAOYSA-N 497.439 5.673 0 50 JKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2)C3=O)c2ccccc2)cc1 2751259 FDWQTFXJUXWKQB-NDEPHWFRSA-N 489.527 5.885 0 50 JKAA Cc1c(Br)c(C(F)F)nn1[C@@H](C)c1nnc(-c2cccc(C(F)(F)F)c2)o1 2804144 TZNRKUJSJWGFCD-QMMMGPOBSA-N 451.193 5.570 0 50 JKAA Cc1c(Br)c(C(F)F)nn1[C@H](C)c1nnc(-c2cccc(C(F)(F)F)c2)o1 2804145 TZNRKUJSJWGFCD-MRVPVSSYSA-N 451.193 5.570 0 50 JKAA CC(=O)Nc1ccc(Br)cc1-c1nc2ccccc2nc1OCc1cccc(Cl)c1 2869587 WCLDVBWFOAHGJH-UHFFFAOYSA-N 482.765 6.250 0 50 JKAA Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2cccc(Cl)c2)cc1 2917900 AEUQFUDGYKFXKT-RPWUZVMVSA-N 461.352 6.106 0 50 JKAA O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1sc2cc(Cl)ccc2c1Cl 6457092 SRDYWXLZPWXEBV-UHFFFAOYSA-N 474.756 7.317 0 50 JKAA COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(C)c(C)cc4O)c3[C@H]2c2ccccc2)cc1 8845340 LMVCSGFKYIDSMP-HHHXNRCGSA-N 453.542 5.196 0 50 JKAA COc1ccc(-c2nc3cc(C)ccc3cc2CN(C(=O)c2ccc(C)s2)C2CC2)cc1OC 11881548 WJKFSPINKVDYGG-UHFFFAOYSA-N 472.610 6.402 0 50 JKAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)/C=C/c3ccccc3F)CC2)[C@H]1OCc1ccccc1 11910187 AEAOEJZRCKIDTG-MASLKLJGSA-N 498.598 5.176 0 50 JKAA O=C(/C=C/c1cccc(F)c1)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 12218481 NANDELPWJUYTIE-MFJULSPGSA-N 487.497 5.923 0 50 JKAA COc1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)cc(OC)c1 12512689 SOPYRRBHGDQKDU-MHZLTWQESA-N 496.648 5.500 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2ccc3nsnc3c2)CC1 12573350 KXHAVNUPZHIRCO-DEOSSOPVSA-N 495.048 5.533 0 50 JKAA CC(=O)NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12 13493860 NSXBZYDTTKLTOH-UHFFFAOYSA-N 498.623 5.198 0 50 JKAA in-vitro O=c1c2cc(I)ccc2nc(/C=C/c2cccs2)n1-c1ccccc1Cl 13660411 QSEMDXLUSNLLPY-CSKARUKUSA-N 490.753 5.876 0 50 JKAA CCOc1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 15768902 ULLYIEJSYRPYBB-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA CCOCCOc1cccc(C(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2)c1 16448671 XVSUDTQEZINDBT-QHCPKHFHSA-N 454.364 5.384 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)sc2c1CC[C@@H](C)C2 20418371 YQAJZIZCADNVTG-MRXNPFEDSA-N 470.594 6.435 0 50 JKAA COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)OCc1ccccc1 35238606 YERKYBKIMUQJGT-HSZRJFAPSA-N 483.362 5.050 0 50 JKAA Cc1ccccc1CSc1nnc(CN(C)Cc2cccnc2)n1-c1cccc(Cl)c1 55037184 ZYNCORMUSLCTPS-UHFFFAOYSA-N 450.011 5.548 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN23)cc1 100666765 FEUYXIQOQMIDCA-DHLKQENFSA-N 493.357 5.219 0 50 JKAA COC(=O)c1cc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)ccc1Cl 101360585 AEFJZCWEAUHHPH-LKSLQULUSA-N 495.962 5.550 0 50 JKAA Cc1sc(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)c(C(=O)NCc2ccco2)c1-c1ccccc1 239402833 RFJLOACBINKFCY-YHDSQAASSA-N 490.581 5.098 0 50 JKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OCC(=O)c4ccc(OC(=O)c5ccccc5)cc4)cc3)C(=O)[C@H]2C1 239402975 RJFYFHWNZOQVOT-PBXQCXKZSA-N 497.547 5.093 0 50 JKAA NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1c1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12 247704263 CAVBLZMNWJPVQT-WMQCIHAUSA-N 455.587 5.043 0 50 JKAA O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 252670601 LCVIRAZGMYMNNT-VVONHTQRSA-N 461.946 5.709 0 50 JKAA investigational C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccsc1)CC(=O)O3 254410694 XRHQUVWGGSCSKX-HNAYVOBHSA-N 454.544 5.377 0 50 JKAA biogenic FC(F)(F)c1ccc(N2CCN(Cc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)CC2)cc1 263639868 MOXSCWGWXKUYPI-UHFFFAOYSA-N 465.441 6.108 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 299799860 UNYYHXDAWSLOOV-GDLZYMKVSA-N 481.640 5.145 0 50 JKAA C[C@H](CCC(=O)Nc1nccs1)[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 1857525558 HCMMGPBPXPIOIX-LIZAWRJASA-N 474.711 5.489 0 50 JKAA C[C@@H](CCC(=O)NC[C@H]1C[C@H]2C=C[C@H]1C2)[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 1857525626 QEOLYXWMRHYDGQ-KEXCWQGWSA-N 497.764 5.722 0 50 JKAA CCOC(=O)Nc1sc(-c2ccc(OCc3ccccc3F)c(OC)c2)nc1-c1ccccc1 1857799241 SLDIGIVSECQDPR-UHFFFAOYSA-N 478.545 6.772 0 50 JKAA O=C(CSCc1ccc(Br)cc1F)OCc1nnc(-c2cccc(Cl)c2)o1 1875353971 MSCVJBDFJSIASR-UHFFFAOYSA-N 471.735 5.268 0 50 JKAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1 678490 BWDGPSHDRCYVAT-UHFFFAOYSA-N 486.384 5.253 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccc(C)c(C)c2)cc1 840744 CJPAUSXZEUFNRW-UHFFFAOYSA-N 484.621 6.260 0 50 JKAA CCOC(=O)c1ccc(NC(=O)COc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 959619 GHHSLCKTGHWKJV-UHFFFAOYSA-N 486.446 5.152 0 50 JKAA CC(C)(C)c1ccc(OCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)cc1 1083190 YNPMYHBKYFIFLW-UHFFFAOYSA-N 479.631 5.331 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1189117 CWGLCRVWHGOJIJ-UHFFFAOYSA-N 491.012 6.296 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 1252174 LGAIRLSMYNSQHY-UHFFFAOYSA-N 456.358 5.367 0 50 JKAA Cc1cc(O)c(C(C)C)cc1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 2791637 NFBXOXWUYBCCEM-IWENEADUSA-N 473.415 5.112 0 50 JKAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCCC1=CCCCC1 2817022 ZYZIRIOQODHYCV-UHFFFAOYSA-N 467.418 5.195 0 50 JKAA COc1cccc(-c2nc3cc(Cc4ccc5nc(-c6cccc(OC)c6)oc5c4)ccc3o2)c1 2894314 QFORNZPGWZBMEY-UHFFFAOYSA-N 462.505 6.911 0 50 JKAA Cc1cccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1C 2989949 WRTJBUBBZQSOIZ-UHFFFAOYSA-N 489.062 5.061 0 50 JKAA CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(C)=O)c2)c(C(C)(C)CC)c1 4257678 XLYDAMIJFFJLFX-UHFFFAOYSA-N 487.084 7.471 0 50 JKAA CCOc1ccc(NC(=O)N(C(=O)Nc2ccc(OCC)cc2)c2ccc(OCC)cc2)cc1 4583366 WJOGBPINKNTRAR-UHFFFAOYSA-N 463.534 6.153 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1nc(-c2ccccc2)cs1 9235739 FZKJDDQNPDGZJJ-UHFFFAOYSA-N 470.579 5.240 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 9309080 PZIVETKHSOPQHF-UHFFFAOYSA-N 498.410 5.525 0 50 JKAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2)CC1 9434992 HLRMXNUXKKWQSQ-UHFFFAOYSA-N 450.560 5.152 0 50 JKAA COc1ccccc1/C=C/CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1cccs1)[C@@H]2OC 11871137 KTGWLRSZKJIMSY-LVCSZDGVSA-N 488.653 5.303 0 50 JKAA CSc1ccccc1C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1 11999691 NTBYYCHAUYANFT-XMMPIXPASA-N 478.683 5.706 0 50 JKAA COc1cc(-c2ncc(C(F)(F)F)cc2Cl)cc2c1OCCN([C@H](C)CCn1cccn1)C2 12022077 OESMLAYJIKOZOF-OAHLLOKOSA-N 480.918 5.299 0 50 JKAA CC(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(C(=O)Nc3ccc(C(C)=O)cc3)c2F)cc1 12380146 AIEQGKMLZIGHPR-UHFFFAOYSA-N 472.394 5.153 0 50 JKAA Cc1ccc(C(=O)N2CCC[C@H](COc3ccc(CN(C)CCc4ccccn4)cc3)C2)s1 12455957 XFGMOUCVJJRZOG-QHCPKHFHSA-N 463.647 5.057 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@H](c3ccc(OC)cc3)C2)cc1 13517294 FSWXIEUVLFYTAE-VWLOTQADSA-N 459.546 6.322 0 50 JKAA CC(=O)c1sc(N(C(=O)c2cc(C3CC3)nc3onc(C)c23)c2cc(C)ccc2C)nc1C 13642251 PYSVMTZICVNWFY-UHFFFAOYSA-N 460.559 5.971 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3cccs3)cnc2n1Cc1ccccc1 14746341 YXANFTBXMJLPQY-UHFFFAOYSA-N 497.580 5.192 0 50 JKAA Fc1ccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)cc1F 14996536 LDAGUYJICRECJB-QFIPXVFZSA-N 484.616 5.255 0 50 JKAA O=C(C1CCCCC1)N1CCC[C@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 14997061 SEZDYVPJCDCTBK-VWLOTQADSA-N 493.667 5.346 0 50 JKAA CCOc1cc(Br)cc(/C=C/c2cc(OC(C)=O)c3ccccc3n2)c1OC(C)=O 15016943 MHQFYPBVGMHGKC-MDZDMXLPSA-N 470.319 5.417 0 50 JKAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2oc3ccc(Cl)cc3c2C)cc1 16391754 YOAGYQJEKWSXHG-UHFFFAOYSA-N 468.962 5.862 0 50 JKAA CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4cccnc4)nc4ccc(Cl)cc34)sc2c1 16392106 LFOTXAIMQPFMLU-UHFFFAOYSA-N 494.985 5.216 0 50 JKAA COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)c1 25783993 NUOVBOQYXRKQLB-BJKOFHAPSA-N 487.357 5.262 0 50 JKAA O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1 52619107 ZMYOIZHRXABMFZ-ONEGZZNKSA-N 481.427 5.164 0 50 JKAA in-vivo COc1ccc(OC)c(-c2cc(C(=O)N3CCN(CCc4ccccc4)CC3)c3cc(C)ccc3n2)c1 55060441 GRZDLAAPEAYOAF-UHFFFAOYSA-N 495.623 5.228 0 50 JKAA COc1ccccc1N[C@H](NC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 100717136 CAVYSPUIATUHGM-JBCWJZNQSA-N 460.616 5.511 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)cc2)cc1 239434091 YYYRFYDDMGZMLN-SCUYQTRWSA-N 490.559 5.597 0 50 JKAA CC(=O)O[C@@H]1C=C2[C@@H](OC(C)=O)C[C@H]3[C@@H](CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)CC1 257348948 KFYYRJPCJHIFRL-RGYJKNAZSA-N 486.737 7.501 0 50 JKAA O=C(Nc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1)c1cccc(Cl)c1Cl 263639702 FCARBFSTHRUQJS-UHFFFAOYSA-N 484.692 7.233 0 50 JKAA CO[C@H]1O[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)CCC1(C)C 1772820140 AVUFEQKMVHVFSN-YPTFYVECSA-N 472.754 7.808 0 50 JKAA C[C@H](NC(=O)N=c1[nH]nc(COc2ccc(Cl)cc2)s1)c1ccc(C(F)(F)F)cc1F 1875329710 FIAHHAQJBMIWGV-JTQLQIEISA-N 474.867 5.233 0 50 JKAA C[C@H]1CC2(CCN(c3cc(Cl)nc(C(C)(C)C)n3)CC2)CN1C(=O)[C@H]1C[C@H]2C[C@H]2C[C@H]1C 1875337985 LDBNIZGZIUYPMO-IVDHNXQLSA-N 459.078 5.317 0 50 JKAA CCOc1ccc([C@@H](O)C2CCN(c3nc(Cl)nc4sc(CC(F)(F)F)cc34)CC2)cc1 1875345019 SMPPYBCPXQBOAX-GOSISDBHSA-N 485.959 5.798 0 50 JKAA C[C@H]1CCC[C@@H](n2nc(COCc3ccccc3)nc2-c2ccc(=O)n(Cc3ccccc3)c2)C1 1875346812 BXZHONXOIOUMHR-BKMJKUGQSA-N 468.601 5.623 0 50 JKAA O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)Nc1ccc2nc(-c3ccc(F)cc3)oc2c1 1875352475 ISQGMVKZEPKKIZ-UHFFFAOYSA-N 479.924 6.064 0 50 JKAA CCC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)N[C@H](C)c3cn(-c4cccc(F)n4)nn3)c2C1 2325853490 QYNHONGVVBCLRE-QZTJIDSGSA-N 486.595 5.382 0 50 JKAA COc1ccc(Oc2cc(CNC(=O)Nc3cnn(-c4cccc(C(F)(F)F)c4)c3)ccn2)cc1 2325875405 QRANIHAMEIVRFF-UHFFFAOYSA-N 483.450 5.409 0 50 JKAA Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)c1 836701 WPGXZOBQXULCKO-OAHLLOKOSA-N 451.206 5.061 0 50 JKAA CCc1cc(I)ccc1NC(=O)c1cc(Cl)c(OC)c(Cl)c1 1113347 PNEWUONZZMGSSJ-UHFFFAOYSA-N 450.103 5.421 0 50 JKAA COc1ccc(CN(CC[C@H](c2ccccc2)c2ccc(OC(C)C)cc2)C(C)=O)cc1OC 1121112 JCCHFXAYWUOLDW-HHHXNRCGSA-N 461.602 6.062 0 50 JKAA biogenic Cc1ccc(C)c(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)c1 1128130 BBIPVLSSDDXPGP-UHFFFAOYSA-N 477.611 5.661 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@H]12 1172321 XVKFBCBMADPPJO-JFCXWDENSA-N 469.540 5.493 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C 1174054 ZPGLUFXTCQALPJ-UHFFFAOYSA-N 495.402 5.436 0 50 JKAA COc1cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1NC(=O)c1cc2ccccc2o1 1185171 HCFAJYDFVAASPK-YRNVUSSQSA-N 481.335 6.652 0 50 JKAA CCCCC(=O)N1c2ccccc2[C@H](N(C(=O)Cc2ccc(F)cc2)c2ccccc2)C[C@@H]1C 2054473 JQKDOCCHMQHUMO-KDYSTLNUSA-N 458.577 6.458 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 2060678 UBIKTFFWPBSAOM-IBGZPJMESA-N 482.646 5.064 0 50 JKAA biogenic CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2082025 HHJJCHGASMHRSP-GOSISDBHSA-N 484.621 6.826 0 50 JKAA Cc1cc(-c2ccc(NC(=O)c3cccc(F)c3)c(C)c2)ccc1NC(=O)c1cccc(F)c1 2738424 CJRZVFCIPREWNQ-UHFFFAOYSA-N 456.492 6.753 0 50 JKAA COC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CC[C@@H](c1ccccc1)C2 2758420 CUDZREUIYOPZIJ-CYBMUJFWSA-N 476.417 5.884 0 50 JKAA O=C(NC(=S)Nc1ccccc1Cl)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2805765 MENSYTIGGYAUDZ-UHFFFAOYSA-N 452.366 6.335 0 50 JKAA CCCCOc1ccc(NC(=O)c2cc3c(n(-c4ccc(C)cc4)c2=O)CC(C)(C)CC3=O)cc1 2840379 IIJIIEZFOIGFFU-UHFFFAOYSA-N 472.585 5.732 0 50 JKAA COc1ccc(OC)c(NC(=O)CSc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 2849069 XVFUNGMLWCMGQV-UHFFFAOYSA-N 488.573 5.107 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1 2850737 WRMPGNQOYFVJJT-CQSZACIVSA-N 454.309 6.173 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)cc1C 2851389 OCVVTHMOJQVXTL-UHFFFAOYSA-N 476.520 5.541 0 50 JKAA O=C(NC(=S)Nc1ccc(Br)cc1F)c1cccc(OCc2ccccc2)c1 2879627 WCOJKQIJMKUEJK-UHFFFAOYSA-N 459.340 5.294 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1Cl 2879724 SGHFJZMFHVIYPV-UHFFFAOYSA-N 469.324 6.561 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cccc1C 2954842 SSMTUGVTULQMSP-NDEPHWFRSA-N 468.553 6.251 0 50 JKAA Cc1ccc2oc(-c3cc(NC(=O)c4cc(Br)ccc4Cl)ccc3O)nc2c1 3002464 NJRUCQOFNNJIKN-UHFFFAOYSA-N 457.711 6.177 0 50 JKAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2)oc1N1CCCCCC1 8858694 XSLNKKAAKYSTDT-UHFFFAOYSA-N 451.375 5.862 0 50 JKAA O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1-c1ccc2ccccc2c1 9065009 QOVKSADEZZYHIZ-LFIBNONCSA-N 453.339 6.472 0 50 JKAA CC1=CC[C@H](c2cnc(-c3ccccc3)c(C)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 9236987 HFFURULWVNLDKA-BVRKHOPBSA-N 494.660 7.189 0 50 JKAA COC[C@H]1CCCCN1C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 11786283 ADWJKAIINJMHIQ-JOCHJYFZSA-N 460.578 5.045 0 50 JKAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)c1cc(-c2ccccc2)no1 11882330 YVQWLIBFUKCCIX-UHFFFAOYSA-N 492.535 5.416 0 50 JKAA CCc1ccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3-c3cccc(OC)c3)CC2)cc1 12154529 MHOTZQGHXNRDNG-AREMUKBSSA-N 492.689 5.489 0 50 JKAA COc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(F)cc3)=NN21 13382021 XRDJFMNRAINCCB-NZQKXSOJSA-N 453.311 5.839 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(Cc1cc(F)ccc1F)C2 14964237 SYAZSPVUEVNCAF-QHCPKHFHSA-N 451.513 5.503 0 50 JKAA C[C@@H](Cc1cncs1)NC1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1 14969634 UYQYOZCJYSUWGZ-SFHVURJKSA-N 469.054 5.167 0 50 JKAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCN(Cc4ccccc4)CC2)CCCC3)c1 19774419 ZMHHNPWSCJPIDT-UHFFFAOYSA-N 473.642 5.146 0 50 JKAA Cc1ccc(Cl)cc1NC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 20395719 KDESMEBQUYCOGC-UHFFFAOYSA-N 451.035 5.993 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)sc2c1CC[C@H](C)C2 20562772 RPUMKQVZSCJJIP-NGVVTVSOSA-N 484.691 5.590 0 50 JKAA CCOc1ccc(C2=C[C@H](c3cccc(Br)c3)n3c(nc4ccccc43)N2)cc1Cl 102486367 CPMQJWOTXGCZPA-JOCHJYFZSA-N 480.793 6.907 0 50 JKAA aggregator O=C1[C@H]2[C@@H](c3cccc(C(F)(F)F)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 137952577 IDXWPVHIESARKE-PWRODBHTSA-N 472.850 5.410 0 50 JKAA COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1cccc(F)c1 245343366 MZZAUGGYZKUCDU-WATLYSKOSA-N 497.979 5.287 0 50 JKAA COc1ccccc1NC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)Nc2c(-c3ccccc3)cnn2[C@]1(C)O 248018639 LIBCMICVEXWUNV-CLCZQPDDSA-N 488.975 5.299 0 50 JKAA O=C1C[C@@H](c2ccccc2OCc2ccccn2)c2c(ccc(C(=O)c3ccccc3)c2O)O1 253394651 AEYVMHRVPBMAPX-QFIPXVFZSA-N 451.478 5.038 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3)cc(OC[C@@H]3CO3)c2C(=O)O1 254387243 PVJPFBIJFVWXIP-CPJSRVTESA-N 464.558 5.525 0 50 JKAA biogenic CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349420 OASNGRIZNZQEAH-NQUQORFASA-N 490.772 9.253 0 50 JKAA O=C1CC[C@H](N2CCC[C@]3(CCCN(Cc4ccccc4)C3)C2)CCN1Cc1ccc(F)cc1F 257371953 KAQNUIHWNDCARO-WNJJXGMVSA-N 481.631 5.224 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3ccc(F)cc3Cl)C2=C1O 888090346 TZHAMWDDZMAUMF-QFIPXVFZSA-N 451.929 5.940 0 50 JKAA c1cncc(Cc2nc(-c3cccc(OC[C@H]4CCCO4)c3)n(-c3cccc4c3CCCC4)n2)c1 1875349101 MPHPJYPOGZIANP-RUZDIDTESA-N 466.585 5.357 0 50 JKAA C[S@](=O)(=NC(=O)c1cc(OCC(F)(F)F)c2ccccc2n1)c1ccccc1Br 1875354942 UPWHYMBCGQZFBG-GDLZYMKVSA-N 487.297 5.236 0 50 JKAA CCC(=O)N(CC[C@@]1(c2ccc(F)cc2)CCOC(C)(C)C1)Cc1ccc(OC)c(OC)c1 797638 XFIOPVSJGOATFA-HHHXNRCGSA-N 457.586 5.499 0 50 JKAA COC(=O)c1c(C)[nH]c(C(=O)CSc2ncnc3sc(C)c(-c4ccccc4)c23)c1C 947668 UXDKFDMYNRDFTH-UHFFFAOYSA-N 451.573 5.373 0 50 JKAA CCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2C1=O 1161061 GECZSNXCOAJEAB-UHFFFAOYSA-N 482.319 5.396 0 50 JKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 1206943 USRHIOWYTUUOEF-UHFFFAOYSA-N 483.804 5.865 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)cc1 2052338 JMXALNMGUZQCLC-UHFFFAOYSA-N 465.962 5.982 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2067922 KTXXWSWPEHYLJI-QGZVFWFLSA-N 470.594 6.517 0 50 JKAA CCOc1ccccc1Nc1nc(Nc2ccccc2OCC)nc(Sc2nnc(C)s2)n1 2292510 PSKHCUHMJORBRF-UHFFFAOYSA-N 481.607 5.467 0 50 JKAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Br 2585889 DXTFQBWZFOPYGV-QFIPXVFZSA-N 466.331 5.504 0 50 JKAA CCCCOC(=O)c1ccc(N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1 2672660 HHEHXAROPGEECG-ZGQNHIEXSA-N 469.796 5.581 0 50 JKAA O=C(NC1CCCCCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 2813570 DDIXYFPYPFUGLB-UHFFFAOYSA-N 462.615 5.535 0 50 JKAA CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C1=O 2856393 WYQCYGNCMAVCGM-YVLHZVERSA-N 466.328 5.232 0 50 JKAA O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 2904455 QNQJCHPPZFUFQB-UHFFFAOYSA-N 465.513 6.227 0 50 JKAA CCc1ccccc1N(CC(=O)NCCSCc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 2983043 YHILLDLNIMPASV-UHFFFAOYSA-N 496.698 5.111 0 50 JKAA CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 4172337 ZAKOWWREFLAJOT-CEFNRUSXSA-N 472.754 9.060 0 50 JKAA endogenous,world O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 4542344 OCARTJKMTMWFBW-UHFFFAOYSA-N 484.183 5.380 0 50 JKAA CC(C)c1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2nc(-c3ccc4ccccc4c3)cs2)cc1 8442909 VZGNZZSTBMDSBI-SSEXGKCCSA-N 491.635 8.582 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1Cl 9579576 KNRIMCFTYYXTEK-UHFFFAOYSA-N 498.410 5.525 0 50 JKAA COC[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cccc(-c4ccc(F)cc4)c2)CCO3)C1 11982612 AZZUPCMMKFANAH-QHCPKHFHSA-N 488.603 5.386 0 50 JKAA CCOc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)ccc1OC 12000144 WSHKZSBKWXEJDE-RUZDIDTESA-N 476.661 5.324 0 50 JKAA Cc1cc(=O)c(C(=O)NC2CC2)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccsc1)C2 12331509 DDVUVIGJZACPFO-FQEVSTJZSA-N 476.545 5.508 0 50 JKAA Cc1cc(C(F)(F)F)nc2sc3c(c12)N[C@H](c1c[nH]nc1-c1ccc(Cl)cc1)NC3=O 13958200 AYXPDOBRFKMHAE-KRWDZBQOSA-N 463.872 5.521 0 50 JKAA C[C@@H](CNC(=O)C(c1ccccc1)c1ccccc1)Oc1cccc(CN(C)Cc2cscn2)c1 14882245 MYFYMGYDTRHSTK-QFIPXVFZSA-N 485.653 5.491 0 50 JKAA Fc1cccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)c1 14886237 FCEVJVITBPIFLO-XMMPIXPASA-N 466.626 5.116 0 50 JKAA Cc1c(C(=O)Nc2ccc(Oc3ccccc3Cl)cc2)oc2ccc(Br)cc12 238900579 JQNGISGKDXKNBL-UHFFFAOYSA-N 456.723 7.202 0 50 JKAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 239310119 IDHSWRAXURQYND-UFHPHHKVSA-N 451.545 5.797 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2C=C[C@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 257348088 BGCCNRJWJYMBBE-SYOJBIKZSA-N 456.667 6.141 0 50 JKAA C/C(Cl)=C\C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1 409414463 WLTCHRVAPMUZPR-QNDJLRIPSA-N 489.184 9.082 0 50 JKAA CC(C)(C)[C@H](NC(=O)c1cc(-c2ccc3ccccc3c2)on1)c1nc(-c2ccccc2)no1 1775975448 AYOFQSDJRITUEN-HSZRJFAPSA-N 452.514 6.062 0 50 JKAA Cc1ccccc1-c1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c2cnn(C(C)C)c2n1 1776004121 GQJLJCXXNXKPHO-UHFFFAOYSA-N 489.004 6.412 0 50 JKAA C[C@@H](NC(=O)C1(Cc2ccc(F)cc2Br)CCOCC1)c1cc(Cl)ccc1Cl 1875346386 CCHGBNLXXAYWCH-CYBMUJFWSA-N 489.212 6.112 0 50 JKAA N[C@H]1CCCc2cc(-c3nc(-c4ccc(-c5csc(-c6ccncc6)n5)cc4)no3)ccc21 2325821856 GSSIBMHBAQGODN-QFIPXVFZSA-N 451.555 5.925 0 50 JKAA Cc1cccc(/C=C/c2cc(C(=O)NC[C@@H]3CN(C)C(C)(C)C3)c3cc(Br)ccc3n2)c1 2325855619 IGXSCFUATSXZED-CSNYQSHPSA-N 492.461 5.936 0 50 JKAA CCn1c(SCC(=O)N2CCC(C)CC2)nc2scc(-c3ccc(Cl)cc3)c2c1=O 947729 QDZSFFBXZICRMU-UHFFFAOYSA-N 462.040 5.149 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccc(Br)cc21)c1ccc(Cl)cc1 1063746 IJDPVUXANKNZCZ-HSZRJFAPSA-N 488.740 5.249 0 50 JKAA COc1ccccc1[C@@H](CCN(Cc1ccc(OC(C)C)cc1)C(=O)c1ccco1)c1ccco1 1072555 JQMLTTSBXZDLMN-RUZDIDTESA-N 473.569 6.533 0 50 JKAA biogenic O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 1411733 ZUQWVGLCBNKRQL-UHFFFAOYSA-N 457.338 6.820 0 50 JKAA CCOC(=O)c1sc(NC(=O)COc2ccc(C)cc2C(C)(C)C)c(C(=O)OCC)c1C 1781105 UYZCEPRGZGCWTH-UHFFFAOYSA-N 461.580 5.033 0 50 JKAA Cc1ccc(C)c(-c2nc(NC(=O)c3cc(-c4ccc(C)s4)nc4ccccc34)sc2C)c1 2112173 ARHWUIHVXNAICO-UHFFFAOYSA-N 469.635 7.573 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(Br)s1)N(C(C)=O)c1ccccc1-2 2113822 QTRDKWXQSGZFCA-IBGZPJMESA-N 491.436 5.699 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3n2)cc1C 2738271 MTPDXDDVXRAHFP-UHFFFAOYSA-N 497.496 5.133 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nnc(S)n4Cc4ccccc4)c3N2)cc1 2791910 PKQHFXILMWIONI-MOPGFXCFSA-N 486.523 5.148 0 50 JKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)cc1 2835236 GWPUABJALXQLHA-INIZCTEOSA-N 493.658 5.680 0 50 JKAA O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1cccc2c(Br)cccc12 2847764 OFKHDMGMPBINOW-UHFFFAOYSA-N 454.176 6.036 0 50 JKAA Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)c1 2860962 SDEXWSDTUDGNCU-UHFFFAOYSA-N 454.577 5.421 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1C 2978226 QIJUQXLDYHMYDD-HSZRJFAPSA-N 476.989 6.304 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(C)c4)ccc3o2)cc1Br 2983950 NTSZGQVUSKXAKT-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)CCc2ccccc2)C(Cl)(Cl)Cl)c1 3019099 QHUQJPGXLXZMIF-SFHVURJKSA-N 458.842 5.035 0 50 JKAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(Cl)c2)cc1 9291063 SZUDLYNANNKWDZ-UHFFFAOYSA-N 492.004 5.585 0 50 JKAA CN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 11790121 JTUQKWVESGCGOR-SANMLTNESA-N 481.562 5.696 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3nccnc3c2)CC1 12036839 ABJKJADICBBDBT-AREMUKBSSA-N 488.632 5.426 0 50 JKAA COc1cc(OC)cc(C(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)c1 12150698 JKCDEUGUCSRSIC-UHFFFAOYSA-N 484.597 5.026 0 50 JKAA CN(Cc1cc(-c2ccccc2)on1)C(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 12193665 PVFWHHVFLXWSKH-GDLZYMKVSA-N 467.569 5.125 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NCCc3ccccc3)cnc2n1CCc1c[nH]c2ccccc12 14743636 MUXCPTHBOPGIMM-UHFFFAOYSA-N 495.583 5.160 0 50 JKAA COc1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)Nc2ccc(C)cc2)cc1 15722954 YYCPKVXAJQYNEP-PXLXIMEGSA-N 465.347 5.176 0 50 JKAA Cc1sc(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c(C(=O)NC2CCCCC2)c1C 16392636 QHOZCYBZZXTVOO-UHFFFAOYSA-N 484.625 6.290 0 50 JKAA OCCn1c(-c2ccc(Br)cc2)cs/c1=N/c1ccc(OC(F)(F)F)cc1 25504050 BPYRPSRXYKYZQM-HAVVHWLPSA-N 459.287 5.102 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1OC 25560125 BVSLTGWLJIHUSC-JTSKRJEESA-N 455.308 5.302 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 25576720 JBOBXRUHHLBHDG-SHQCIBLASA-N 473.359 6.899 0 50 JKAA COc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)cc3)O2)[C@H](c2ccc(F)cc2)N2NC=NC2=N1 25783961 NBAYWSXBWUEQIL-ZEQRLZLVSA-N 460.896 5.292 0 50 JKAA Cc1nc2n(n1)[C@H](c1ccc(Cl)cc1Cl)C=C(c1ccc(I)cc1)N2 100716742 JZKMRQUMBBPSMA-KRWDZBQOSA-N 483.140 5.554 0 50 JKAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 101376737 CCZVRNHXLAKDKF-HKDRDPIHSA-N 472.371 6.417 0 50 JKAA CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O 253388518 BVJDDPRBYGBPKD-URFZEZTESA-N 456.711 6.764 0 50 JKAA biogenic C[C@H](CC[C@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253500193 YTYFNWLHEUUCIW-WPLBTNEFSA-N 450.707 7.250 0 50 JKAA biogenic C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc(O)cc1)CC(=O)O3 254440506 JXQFZIFQZZUTOS-HRAATJIYSA-N 464.514 5.021 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(O)CC[C@@]2(O)C1 257349207 MMQIUJJMCPBCPT-WEDPQUMQSA-N 474.726 6.291 0 50 JKAA COc1cccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)c1OC 888088933 YCMYWINYHHKMKE-HSZRJFAPSA-N 459.546 5.164 0 50 JKAA O=C(C[C@H]1Cn2nc(SCc3ccccc3Cl)nc2NC1=O)Nc1cccc(Cl)c1Cl 1848442479 XLRWSROYCWXPBE-LBPRGKRZSA-N 496.807 5.128 0 50 JKAA COC(=O)c1sccc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 657148 XJQVRIQPCNCYJB-UHFFFAOYSA-N 467.344 5.765 0 50 JKAA CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 2088733 XTRBSRBNPQWHOK-UHFFFAOYSA-N 457.979 6.430 0 50 JKAA COc1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1 2088837 PDLAEUMSAGPALC-UHFFFAOYSA-N 461.359 5.645 0 50 JKAA O=C(CCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccc(F)cc1 2170492 JLVKDTVFGNLREE-UHFFFAOYSA-N 478.614 6.220 0 50 JKAA O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 2795212 GFWSSDWOYPIPNR-SJLPKXTDSA-N 463.847 5.201 0 50 JKAA O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1Cc1ccc(F)cc1 2862307 ZRVAQYCKLQAIAC-NRFANRHFSA-N 498.735 6.093 0 50 JKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1cccc(I)c1 2880143 YZSJZRAEQQDLMT-UHFFFAOYSA-N 470.335 6.129 0 50 JKAA CCCCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)n(C2CCCCC2)c2nc3ccccc3nc12 3321960 GTRIZNLTWGHRGN-VHEBQXMUSA-N 496.611 6.699 0 50 JKAA O=C(Oc1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1)c1ccccc1F 3465127 HWROPEUEWPAGBN-UHFFFAOYSA-N 499.108 6.459 0 50 JKAA CC(=O)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc3ccccc3c2)cc1 8860766 KRPLWUBJCMEYKU-YZSQISJMSA-N 450.494 5.175 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC[C@@H](C)c3ccccc3)cnc2n1CC(C)C 14542959 NODJRIABMFICJD-GOSISDBHSA-N 474.561 5.540 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c3cc(Cl)ccc3n2)s1 20212960 VUGVWIITVLOVSD-UHFFFAOYSA-N 479.989 5.370 0 50 JKAA O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2cccc(Cl)c2)nc2ccccc12 20522483 LGCVGWRZMVHODK-UHFFFAOYSA-N 455.989 5.950 0 50 JKAA CCN(CC)CC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2cc(Cl)ccc2OC)c2ccccc21 31982186 FBPWURHNRZYCOS-GDLZYMKVSA-N 492.063 5.760 0 50 JKAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2 169772015 PYWZGMIKYIVFFY-VWLOTQADSA-N 459.933 5.639 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)o1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229546990 OQMBYQFLSDTLBI-ISYCPXDLSA-N 486.553 5.838 0 50 JKAA O=C(c1ccccc1Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1)N1CCCC1 242316999 YWLNTPFOCCXJPH-UHFFFAOYSA-N 473.374 6.039 0 50 JKAA Cn1c(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)nnc1C1CC1 253397770 GOXQWYJSUZAYLF-LKZHWEMQSA-N 495.699 5.731 0 50 JKAA C[C@H](CCC(=O)NCc1cccnc1)[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 334162371 RVZKCJDKHIMLLG-MUIWDZBKSA-N 482.709 5.105 0 50 JKAA C[C@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(N2CCOC2=O)c1 920950645 KYCRIPDWHRXNBL-INIZCTEOSA-N 454.448 5.820 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)Nc2ccc(C(C)C)c(C)c2)cc1F 1775973781 FQBSDFKGQWNXCG-UIOOFZCWSA-N 497.614 7.251 0 50 JKAA Cc1cccc(NC[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1 820874 RHEAMHUORDACEJ-SFHVURJKSA-N 488.223 6.101 0 50 JKAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O)c1ccccc1 991365 QXGIFZICIGMLJG-UHFFFAOYSA-N 477.472 5.319 0 50 JKAA O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cc(C(F)(F)F)ccc1Cl 1077552 NKMLQAINPGKEFZ-UHFFFAOYSA-N 492.704 5.902 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)c(C)c1 2260021 QSXDJVIATMWMNC-UHFFFAOYSA-N 496.057 5.937 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3N2)cc1OC 2306553 KLFWGVNHEACOJP-GCJKJVERSA-N 486.494 5.154 0 50 JKAA O=C(Nc1ncn(Cc2c(F)cccc2Cl)n1)c1cc(-c2ccc(Cl)cc2Cl)on1 2799809 BCQBDRRQUWFLSU-UHFFFAOYSA-N 466.687 5.333 0 50 JKAA COc1ccc([C@H](NC(=O)COc2ccc(Cl)cc2Br)c2ccccc2)cc1 2853147 YXSFOYXYBUTDAL-JOCHJYFZSA-N 460.755 5.396 0 50 JKAA Cc1c(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)ccc2ccccc12 2859462 YUHWRNUJSUAPJG-UHFFFAOYSA-N 497.418 5.349 0 50 JKAA O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1cccc2c(Cl)cccc12 2880900 ZEZTYUYGGGQQAD-UHFFFAOYSA-N 455.711 5.661 0 50 JKAA CCCOc1ccc(C(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1 2972527 VQOKOZXXMWLORV-UHFFFAOYSA-N 462.374 6.231 0 50 JKAA COc1cc(CNc2nccs2)cc(Br)c1OCc1c(Cl)cccc1Cl 2983458 BKRGQMYHONBPFJ-UHFFFAOYSA-N 474.207 6.412 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)c3cc(Cl)ccc3n2)s1 6284303 PJUCQSXPQXRFMP-UHFFFAOYSA-N 492.044 6.150 0 50 JKAA O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc(C[S@](=O)c2ccccc2Cl)o1 9115553 UQVGGCGMNQQKRF-UUWRZZSWSA-N 499.076 5.315 0 50 JKAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cccc(Cn4cccn4)c2)O3)s1 11813448 DFKOOPCTUNLKIH-OAQYLSRUSA-N 492.000 5.249 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1 12245596 WAROOBKNHVOPHP-SANMLTNESA-N 498.652 5.170 0 50 JKAA CCN(CC)c1ccc(Nc2nc3cc(Cl)c(Cl)cc3nc2-n2nc(C)cc2C)cc1 12411793 XUXVVQOGCVEXAL-UHFFFAOYSA-N 455.393 6.329 0 50 JKAA Cc1nc2sc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c(-n3cccc3)c2c(C)c1Cl 12444700 BGGPRWQZKXYVIG-UHFFFAOYSA-N 486.040 7.200 0 50 JKAA Brc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1 13764502 GWGFIWQWKYBRSE-UHFFFAOYSA-N 451.367 7.840 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)sc2c1CCCC2 13961123 YNBIQULOMPRVMH-UHFFFAOYSA-N 486.597 5.586 0 50 JKAA CN(Cc1cscn1)C(=O)[C@@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 14883388 VFMYEXGEQZXQDB-FQEVSTJZSA-N 456.011 5.317 0 50 JKAA COc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)Nc5ccccc5OC)cc4c3)CC2)c1 14959346 ASTYJHWLEFKZGE-UHFFFAOYSA-N 486.568 5.186 0 50 JKAA CCOc1cc(CN[C@H](C)c2ccccc2)c(Br)cc1OCC(=O)NCc1ccccc1 16382431 JUSYOTNCNQYBNH-LJQANCHMSA-N 497.433 5.394 0 50 JKAA Cc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2c1 16392469 ONJYVIGKHJBDDU-UHFFFAOYSA-N 485.565 5.230 0 50 JKAA CCCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)s1 20563099 HLTARPDYGCOBCK-UHFFFAOYSA-N 488.565 5.726 0 50 JKAA COc1cccc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)c1OCc1cccc(Cl)c1 22276047 WFNTZFJDJYHULD-DEDYPNTBSA-N 454.309 5.926 0 50 JKAA COc1ccc(-c2nc(-c3ccc(-c4cccc(Cl)c4)o3)[nH]c2-c2ccc(OC)cc2)cc1 35261438 FEEOFPAEDSMOTO-UHFFFAOYSA-N 456.929 7.341 0 50 JKAA in-vitro CC(C)[C@]12CC[C@@](C)(O1)[C@@H](Oc1cccc(Cl)c1CNS(=O)(=O)c1ccc(F)cc1)C2 221672233 RQDFPMJEAUJJQG-YTFSRNRJSA-N 467.990 5.073 0 50 JKAA CC[C@@H](C)c1ccc([C@H](C)NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 229877768 ZYNNNDGUBJAXQM-UXBFITABSA-N 485.470 5.727 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)[C@@H]2CC[C@H](c3ccccc3)C[C@H]2C1=O 239174156 PJYBQQQPUMLXDM-XKCSPQBFSA-N 472.972 5.974 0 50 JKAA COC(=O)[C@]1(O)C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1(C)C 257349298 NCUBJGUKZKTGRU-GGRIIOCISA-N 458.727 7.178 0 50 JKAA COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1 1772587864 VMMRDFLDWHFNOX-UHFFFAOYSA-N 492.664 5.430 0 50 JKAA CCCC[C@H](C(=O)N1CCCC[C@H]1CNc1ncnc2sc3c(c12)CC[C@@H](C)C3)C(C)C 1875336517 GZHSWPUYYSUKDN-AABGKKOBSA-N 456.700 6.072 0 50 JKAA Fc1ccc(C2(Cn3c(-c4ccc(Cl)nc4)nnc3N3C[C@H]4CCCCC[C@H]43)CCOCC2)cc1 1875347969 ZPGNWNVFYFGWGN-NFBKMPQASA-N 496.030 5.650 0 50 JKAA O=C(CCCc1ccc2c(c1)-c1ccccc1C2)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 1875352405 GEKKMVXTOJZTTR-UHFFFAOYSA-N 469.654 6.539 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 955522 KWOKDAVONBXFNW-UHFFFAOYSA-N 462.855 5.937 0 50 JKAA O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)c1ccc2c(c1)OCO2 1017546 AKLJCAHCYKALLK-UHFFFAOYSA-N 488.546 5.411 0 50 JKAA CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Br)o4)c3)nc2c1 1144490 GPJNHUKJVQQCKO-UHFFFAOYSA-N 459.727 6.879 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c1 1232320 LQNOFKWCSKVODM-INIZCTEOSA-N 465.233 5.370 0 50 JKAA CCCCOC(=O)c1cc(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)ccc1Cl 2191484 KVOTXCLABVXDME-UHFFFAOYSA-N 455.363 5.086 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 2224520 MDBRMWJLKYOULG-UHFFFAOYSA-N 456.445 6.176 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)c1 2316363 DRGLMUMTRAJIMG-UHFFFAOYSA-N 460.559 5.504 0 50 JKAA Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cc(C)ccc2C)c(C)c1 2507711 SPRBZHVSEGUOKH-UHFFFAOYSA-N 456.615 6.207 0 50 JKAA O=C(CSCc1c(F)cccc1Cl)Nc1ccccc1C(=O)NCCc1ccccc1 2872081 JIDPUYWNXVPKLJ-UHFFFAOYSA-N 456.970 5.324 0 50 JKAA COc1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc(Cl)c1O 2977827 SIXQOZGOLSQGER-QFIPXVFZSA-N 496.951 5.841 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(C)c(C)c2)cc1 2979489 LNMKRKQRCPAZMY-UHFFFAOYSA-N 476.520 5.465 0 50 JKAA O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccccc1F)c1ccc(Cl)cc1 3000809 FXRANKJXBOIZAW-UHFFFAOYSA-N 450.897 5.202 0 50 JKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1 3002949 XMSJRZNGOXSHLA-UHFFFAOYSA-N 458.752 5.195 0 50 JKAA CC(C)(C)OC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 4240291 SDBUQLGECIYUDT-SFHVURJKSA-N 482.577 5.063 0 50 JKAA in-vitro CCOC(=O)c1ccc(NC(=O)c2ccc(CSc3nnc4c(n3)[nH]c3ccccc34)cc2)cc1 6498003 PBRIGGIPULTRQF-UHFFFAOYSA-N 483.553 5.227 0 50 JKAA O=C(c1nc(SCc2ccccc2)ncc1Cl)N(Cc1ccc(Cl)cc1)Cc1ccco1 8868267 LUGMFSJPPXIOCM-UHFFFAOYSA-N 484.408 6.511 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1cc(Br)c(O)c(OC)c1)Nc1ccccc1-2 9600928 NWTADKNGVJAMHQ-LJQANCHMSA-N 489.395 5.411 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)NCc2cccnc2)C1 12381408 LYYFFIHETHLNFR-GOSISDBHSA-N 482.049 6.130 0 50 JKAA O=C1[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1cccc(Br)c1 13562336 JLIXKQAOKIYEIN-CJRSTVEYSA-N 458.355 5.692 0 50 JKAA O=C(c1ccc(N2CCC(NCCC(c3ccccc3)c3ccccc3)CC2)cc1)N1CCC[C@H](O)C1 14986761 BEDUTCGSOGOKGU-PMERELPUSA-N 497.683 5.064 0 50 JKAA CCOc1c(Br)cc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)cc1OC 15016221 WTNKSAJVWMGEET-WZONZLPQSA-N 485.403 6.160 0 50 JKAA Cc1ccc(C(=O)COc2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)cc1 17987206 JZJYDQWOVDUGGW-UDPYREPESA-N 499.566 5.653 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc([C@@H]3C[C@H]3c3ccc(Cl)cc3)n2CC)cc1 20214539 ISHLRFQVSIEENH-VQTJNVASSA-N 456.999 5.352 0 50 JKAA COc1ccccc1/C=C/C1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccccc2OC)C1 22019105 NEGRSUCJPFFPPQ-ABSORMQESA-N 453.369 7.031 0 50 JKAA COc1ccc(/C=C(\NC(=O)c2ccc(OCC(C)C)cc2)C(=O)Nc2ccc(OC)cc2)cc1 22258446 VQGFCMKTAYZCHP-ONUIUJJFSA-N 474.557 5.148 0 50 JKAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1 39516003 QMVAWGWAQABMGF-AOYPEHQESA-N 488.538 5.141 0 50 JKAA O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 239302911 FUOXJMCDOJWLNF-GQIPDIMPSA-N 452.554 6.007 0 50 JKAA O=C(C[C@@H](c1cccc(O)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCCCC1 253408210 KMZGWHAQIXJEAF-NRFANRHFSA-N 485.536 5.111 0 50 JKAA biogenic CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)CC[C@]3(C)[C@@H]21 257348699 IAJSDWGKDHVYAI-JJXFVMKWSA-N 458.727 7.464 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@](=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(N(C)C)cc1 263621505 UBPSAZCRGIFMOO-MDPOGRBOSA-N 482.527 7.179 0 50 JKAA CCn1c[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2cc(Cl)ccc2Cl)c2ccccc21 334156941 UCQXWZWDHRSVTJ-UHFFFAOYSA-O 499.403 5.820 0 50 JKAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc(OC)c1O 409415609 SIQDVXFIGZSKLY-XMMPIXPASA-N 489.572 5.260 0 50 JKAA O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)cc3)cc2)c1 1848350025 UMTUQDSLNCYCDQ-UHFFFAOYSA-N 482.444 5.480 0 50 JKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4C)C3)n2)cc1 1857799763 ZWKRIYXHPACJRT-HXUWFJFHSA-N 482.540 5.021 0 50 JKAA CC(C)c1ccccc1[C@H](NC(=O)C[C@@H]1C(=O)Nc2cc(Cl)ccc21)c1ccc(Cl)cc1 1875346484 FIVOCHJLEAJPEC-WIOPSUGQSA-N 467.396 6.448 0 50 JKAA Cc1cccc(NC(=O)Nc2cccc(CNc3ncnc4c(-c5ccccc5)nsc34)c2)c1 1875352542 KRUSLJIDPIDUMD-UHFFFAOYSA-N 466.570 6.318 0 50 JKAA CC(C)(C)c1ccc(N(C(=O)c2ccccc2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 1875362789 SXRVXSPNOQPKRM-NDEPHWFRSA-N 468.641 6.821 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccc(C(=O)c3ccccc3)cc12 624937 VRZBELNBFWHOKL-UHFFFAOYSA-N 476.326 5.341 0 50 JKAA COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)cc1OC 866934 FSLDYVGVIUBFEH-IAQYHMDHSA-N 470.835 5.059 0 50 JKAA CCc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 999595 JKKJSZQFNIMFBA-IEBWSBKVSA-N 493.327 6.121 0 50 JKAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 1015025 BQQSVYHUASZLDF-UHFFFAOYSA-N 493.412 5.453 0 50 JKAA CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 1108497 WYAHOEIKLMWVDR-UHFFFAOYSA-N 465.962 5.169 0 50 JKAA CC[C@H](Sc1nnc(NC(=O)c2ccccc2Cl)s1)C(=O)Nc1c(C)cccc1C 1112768 UKAQSDOMPKOLQD-INIZCTEOSA-N 461.012 5.570 0 50 JKAA Cc1oc2c(C)c(OCc3cnn(-c4ccccc4)c3)ccc2c(=O)c1Oc1ccccc1F 1153795 XISHZTDRGITNIK-UHFFFAOYSA-N 456.473 6.106 0 50 JKAA O=C1Nc2ccc(Cl)cc2[C@@]12Nc1ccccc1-c1nnc(SCc3ccccc3F)nc1O2 2094416 DZFFJXWRIOZAFE-DEOSSOPVSA-N 491.935 5.233 0 50 JKAA biogenic COC(=O)c1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc1 2094917 SXRBGGZRIROFAR-QHCPKHFHSA-N 470.554 5.429 0 50 JKAA Cc1ccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)c(C)c1 2331664 GOGMNEZMKOGPJX-QFIPXVFZSA-N 473.985 5.991 0 50 JKAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 2761076 ORMXKXIFZDWZKB-RUZDIDTESA-N 496.463 7.327 0 50 JKAA Brc1ccccc1OCc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)o1 2800184 FSPFUPJPWZWKCI-UHFFFAOYSA-N 487.317 5.065 0 50 JKAA COc1ccc(CCNc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)cc1OC 2860391 PDISUXCPBVTUMH-UHFFFAOYSA-N 480.615 5.499 0 50 JKAA Cc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)cc1 2862116 NHORZAJFOUVJTN-QHCPKHFHSA-N 474.354 5.918 0 50 JKAA COc1cc(NC(=O)c2cc(Cl)cc(Cl)c2OC)ccc1NC(=O)c1cccs1 2880679 DAZDMVOLRCEIOC-UHFFFAOYSA-N 451.331 5.577 0 50 JKAA O=C1S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1c1ccc(Cl)c(Cl)c1 2931027 VJLAHHSAAXBHLJ-MFOYZWKCSA-N 485.175 7.801 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1 2983695 HNGYDPMQSFSJOA-UHFFFAOYSA-N 465.962 6.064 0 50 JKAA Cc1ccc(NC(=S)N[C@@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c(C)c1 3051440 AXSDJMQMPNXOBG-OAQYLSRUSA-N 494.875 5.798 0 50 JKAA COc1cc(C(=O)Nc2ccc(-c3nc4cccnc4o3)cc2)ccc1OCc1ccc(Cl)cc1 6396330 GQBRRDQGBKCLTF-UHFFFAOYSA-N 485.927 6.383 0 50 JKAA CCOc1ccc(NC(=O)c2c(NC(=O)CN(C)C)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 8396651 FMMXHPOPUZLYIL-MRXNPFEDSA-N 457.640 5.050 0 50 JKAA COc1cc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc(OC)c1OC 8989931 FMYBEENDJZOMIR-UHFFFAOYSA-N 452.894 5.735 0 50 JKAA O=C(c1ccco1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc(F)ccc2F)CC1 12051867 RASRVHGJSCMJDW-SANMLTNESA-N 464.556 5.686 0 50 JKAA CC(C)C[C@@]1(C2CCN(Cc3ccc4cccnc4c3)CC2)NC(=O)N(CCc2cccs2)C1=O 12056643 GMBMWFLAXSEQLD-NDEPHWFRSA-N 490.673 5.088 0 50 JKAA O=C(NCCc1c[nH]c2ccccc12)[C@@H]1C[C@H](COc2cccc(F)c2)CN(CCc2ccccc2)C1 14747718 MGZMMQFJISNWRT-AZGAKELHSA-N 499.630 5.226 0 50 JKAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1ccccc1Cl 14955058 IMYRODLPROMVNR-UHFFFAOYSA-N 466.006 5.374 0 50 JKAA CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 15223680 UTNRQULJHYCXQO-QYRZKEDASA-N 496.006 6.446 0 50 JKAA c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1 15770825 NCXYOQBIAMEJOT-UHFFFAOYSA-N 459.592 9.417 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)cc(-c3ccccc3)nc12 16392055 MBVCKYIIOMUSHQ-UHFFFAOYSA-N 469.972 6.352 0 50 JKAA CCN1CCC[C@@H]1CNCc1cc2ccc(SC)cc2nc1-c1cc(OC)ccc1OC 20137926 IVMASUBJFWZFTR-HXUWFJFHSA-N 451.636 5.215 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)cc2OC)sc2c1CCCCCCC2 20168390 RYHHNYBTZXUTDE-UHFFFAOYSA-N 461.580 5.252 0 50 JKAA O=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)N1CCCCCCC1 23129033 UBCNWCRCMPGNBM-UHFFFAOYSA-N 478.658 5.572 0 50 JKAA CCOc1ccc2nc(S[C@@H]3CC(=O)N(c4ccc(N5CCCCC5)cc4)C3=O)sc2c1 100564552 FCCIPMBAENAPIS-OAQYLSRUSA-N 467.616 5.110 0 50 JKAA CCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)c1 101360532 LRTZCLWIYGGFAP-LSGCGUROSA-N 475.544 5.287 0 50 JKAA COc1ccc(O)c([C@@H]2CC(c3c(O)oc(C)cc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1 199585182 PZNYWKGIRHGXEP-FQEVSTJZSA-N 477.460 5.745 0 50 JKAA O=C(Nc1cccc(Cl)c1Cl)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1 226503176 SUGPTCPIEDWDQW-TYPHKJRUSA-N 493.390 6.319 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 248334876 MDZKJHQSJHYOHJ-YQUOWJQLSA-N 472.710 6.204 0 50 JKAA biogenic CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2c(F)cccc2Cl)cc1Cl 248377050 FKZLXBBQXWEWIC-RDPSFJRHSA-N 457.332 6.774 0 50 JKAA Cc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]5[C@@]6(C)CCC[C@@](C)(C(=O)O)[C@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)c1 252694575 MRRXYEYSIFOGFP-PONNUNSJSA-N 489.656 6.010 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 257348366 DYOAKNMHUOEBOA-HCAKCOMASA-N 456.711 7.241 0 50 JKAA O=C(CN(C(=O)c1ccccc1)c1ccccc1)N[C@@H](c1cc(Cl)ccc1Cl)[C@H]1CCOC1 1875346586 IFRGHNQGWFOLOK-UQBPGWFLSA-N 483.395 5.534 0 50 JKAA CC[C@@H](C)c1ccc(Cn2c(-c3cn(C)c4ccccc34)cs/c2=N\c2c(C)cccc2C)cc1 2325821469 RIFYTEVVTWEWEW-DUQVGLLKSA-N 479.693 8.119 0 50 JKAA O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)[C@@H]1CC(c2cccc(Br)c2)=NO1 1126319 CUOJUSPSCBEDLP-IBGZPJMESA-N 494.176 5.132 0 50 JKAA CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccc(I)cc2)CC1 1234739 GDSGDXCUVGYVLE-UHFFFAOYSA-N 457.352 5.158 0 50 JKAA O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2ncnc3sc(-c4ccccc4)cc23)C1=O 1802722 GYMGNWPNRZBXAH-HXUWFJFHSA-N 494.041 6.325 0 50 JKAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)s2)cc1 1825194 SFTDQEWLWKIKHK-UHFFFAOYSA-N 471.551 5.589 0 50 JKAA Cc1cccc(-c2cc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)c3ccccc3n2)c1 2081791 MAOYGCPQVUUBII-UHFFFAOYSA-N 455.970 7.239 0 50 JKAA O=C(CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)c1ccc(Cl)cc1 2383704 LRHCOJSGUUOCGR-UHFFFAOYSA-N 484.806 6.325 0 50 JKAA CCOc1ccc(-n2c(SCc3cccc4ccccc34)nc3sc4c(c3c2=O)CCCC4)cc1 2506986 YCORQJULPRHRGC-UHFFFAOYSA-N 498.673 7.170 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 2509452 GGMAETSCDLVVKD-RPWUZVMVSA-N 460.896 5.292 0 50 JKAA CCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 2772172 AJDYUEHNWQTVSN-UHFFFAOYSA-N 485.005 6.019 0 50 JKAA Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2Cl)cc1C 2838435 MQBFOALNIRXBMF-UHFFFAOYSA-N 463.006 5.859 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c3c(c1)OCO3)N(C(=O)CC)c1ccccc1-2 2845365 WLJCTDROGFLEQK-DEOSSOPVSA-N 494.573 5.002 0 50 JKAA O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1Cc1ccc(F)cc1 2860763 LMJTWRJCBWSQPC-NRFANRHFSA-N 498.735 6.093 0 50 JKAA Cc1ccc(SCc2cc(=O)[nH]c(SCC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1 8410379 KENJJEHYUMPPSK-UHFFFAOYSA-N 499.661 5.926 0 50 JKAA biogenic O=C(/C=C/c1cccs1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 11787169 WOIMNQWXGXYAIQ-ZHACJKMWSA-N 472.585 6.146 0 50 JKAA O=C(c1cncs1)N1CCC[C@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 11788111 LVNATIXPXCYLCL-SANMLTNESA-N 489.685 5.529 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2cc(Cl)ccc2F)C1 11839753 TZMISEXFYZYFMS-INIZCTEOSA-N 456.974 5.285 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3cccnc3c2)CC1 11881282 HTPNAQKIDNSIFL-HHHXNRCGSA-N 469.654 5.892 0 50 JKAA Cc1nc(N2CCC(C(=O)N[C@@H](Cn3ccnc3)c3ccccc3)CC2)nc2ccc(C(C)C)cc12 11882480 KAKYYTQLNZTBGD-MHZLTWQESA-N 482.632 5.032 0 50 JKAA CSc1nc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccc(C)s4)c3)oc2C)cs1 12048861 VYAHQWQRJPOQOU-UHFFFAOYSA-N 484.628 5.381 0 50 JKAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)/C=C/c3cccs3)CC2)[C@H]1OCc1ccccc1 12121975 RZHORIKFBWCFIY-RJTVOGIASA-N 486.637 5.098 0 50 JKAA O=C(c1ccc(-c2cccc(F)c2)cc1)N(Cc1ccc(O[C@H]2CCOC2)cc1)C1CCCC1 12157883 HFOCGARIFCYYSO-NDEPHWFRSA-N 459.561 6.245 0 50 JKAA Cc1ccc2nc(N3CCOCC3)c(CN(CCC3=CCCCC3)C(=O)c3ccco3)cc2c1 14955531 LCQSQEOVUDPEGY-UHFFFAOYSA-N 459.590 5.506 0 50 JKAA O=C(/C=C/c1ccccc1Cl)N(Cc1ccc(OC[C@@H]2CCCO2)cc1)Cc1cccnc1 14979042 OZYVTCQMCVVJTM-MYILAFDMSA-N 462.977 5.535 0 50 JKAA Cc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(NC(=O)c4cccc(C)c4)cc3)cc2)c1 16349127 SDLGZJBTUGEZLI-UHFFFAOYSA-N 463.537 6.060 0 50 JKAA COC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)sc2c1CC[C@H](C)C2 20294380 WHBPRLGIPNVEHF-ZDUSSCGKSA-N 486.638 5.469 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C(C)C)cc3)nc21 20615512 XSWQOZPILIBDJD-UHFFFAOYSA-N 485.531 6.651 0 50 JKAA Cc1cccc(/C=C\c2nc3ccc(I)cc3c(=O)n2-c2ccccc2)c1 32639111 CSPIFEOLDRBRRC-RAXLEYEMSA-N 464.306 5.469 0 50 JKAA c1ccc2c(c1)C1C3=C(Cc4cc5c(cc4C3)C3c4ccccc4C5c4ccccc43)C2c2ccccc21 71782688 SCERBDJJOFDYPQ-UHFFFAOYSA-N 482.626 8.360 0 50 JKAA CCCSc1ccccc1N1CCN(CCCCn2c(SC)nc3ccccc3c2=O)CC1 96027691 WERMGCMTKVIKGU-UHFFFAOYSA-N 482.719 5.223 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1ccc(OCc3ccccc3)c(OC)c1)O[C@@H]1CCCC[C@@H]21 230059585 PQXALHVYEZOXGK-ZWWHJUMASA-N 460.570 6.437 0 50 JKAA BrC1(Br)[C@@H]2C[C@@]34CCCCC[C@]3(C[C@H]21)C4(Br)Br 230122802 CQFXRXUWFPKYOI-DBIOUOCHSA-N 491.887 5.949 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@]3(c3ccccc3)C2=O)cc1 239310282 IHIZPTOMMUMKHH-WWDWLDGVSA-N 460.533 5.368 0 50 JKAA CN1C(=O)C(=C2C=C(/C=C/c3ccc4c(c3)c3ccccc3n4C)CC(C)(C)C2)C(=O)N(C)C1=O 685944407 IDDQZLATPCCIAU-ZHACJKMWSA-N 467.569 5.438 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccccc2)cc1 907293 JROBJUCYZGWPKS-UHFFFAOYSA-N 463.994 5.572 0 50 JKAA CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1cc(C)c2ccccc2n1 952455 QDCLXSKTUJQSCA-UHFFFAOYSA-N 452.557 5.772 0 50 JKAA COc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(SC)cc2)cc1 1122948 IEHRFFXXPVFDAP-HSZRJFAPSA-N 461.514 5.408 0 50 JKAA O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 1150760 INIJJHCGADKFHM-UHFFFAOYSA-N 484.883 5.177 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccc(C)cc2)cc1 1194022 AWOKIDZNMZGDRW-UHFFFAOYSA-N 476.623 5.704 0 50 JKAA O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccccc1 1423223 BSVUUDRDYTUXMC-JOCHJYFZSA-N 481.980 5.053 0 50 JKAA C[C@@H](Sc1ncnc2sc3c(c12)CCCC3)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 1789796 CRNOGVDVWHQQFZ-SNVBAGLBSA-N 471.957 6.362 0 50 JKAA C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)C(=O)Nc1nccs1 2170719 RWUZZJGAMCTZCZ-MRXNPFEDSA-N 463.632 5.808 0 50 JKAA CCOC(=O)c1c(N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)sc(C(C)=O)c1C 2688132 ORQPHEBECRSBPW-LJQANCHMSA-N 491.824 5.282 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N[C@@H](C)c4ccc(C(C)C)cc4)c3n2)cc1 2770299 SQPYNEANUGJOTF-INIZCTEOSA-N 464.516 5.957 0 50 JKAA Cc1ccccc1N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1 2811567 MWDGCBHEAMLCLM-UHFFFAOYSA-N 459.391 5.694 0 50 JKAA CSc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2860740 SJGHTAVWMXRJNM-QHCPKHFHSA-N 475.497 5.128 0 50 JKAA C[C@@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 2961028 HOJOBMVTOACOQD-MRXNPFEDSA-N 463.386 5.066 0 50 JKAA CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4F)ccc3Cl)nc2c1 2979634 YZFFGZDOXSMNLI-UHFFFAOYSA-N 453.926 5.977 0 50 JKAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1 2986407 QBIOKOMMMVOAFL-UHFFFAOYSA-N 477.007 5.189 0 50 JKAA CCCOc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)c1 8455487 NADGLEHKJSEVQG-DEOSSOPVSA-N 475.442 5.111 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1cc2ccccc2o1 8915923 FTWKEYQLWJFDHU-UHFFFAOYSA-N 463.971 6.490 0 50 JKAA COc1cccc2cc(-c3nnc(SCC(=O)Nc4nc(-c5ccccc5)c(C)s4)n3C)oc12 9261310 YDJXOILAVOXBGX-UHFFFAOYSA-N 491.598 5.400 0 50 JKAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccccc1 9805932 MSLWGBFLGSTKCI-UHFFFAOYSA-N 492.000 5.691 0 50 JKAA CN(Cc1ccsc1)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1 11782724 GWECOEBXMHYMQH-CMDGGOBGSA-N 464.606 5.602 0 50 JKAA Fc1ccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)cc1 14979130 MZBWZZHHGDXUDN-XMMPIXPASA-N 466.626 5.116 0 50 JKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2Cl)cc1 20605912 QSYACYUWZQHUCP-RBBKRZOGSA-N 474.185 6.998 0 50 JKAA O=C(Nc1ccc(S(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1)c1cccs1 22023162 JHRGCJFPVRUGDJ-UHFFFAOYSA-N 452.582 5.481 0 50 JKAA Cc1cccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1 55053293 HNGSFRSRVUIKGQ-UHFFFAOYSA-N 450.011 5.548 0 50 JKAA Cc1ccc(C(=O)NCCCOc2cccc(CN3CCN(c4cccc(C)c4C)CC3)c2)s1 55054241 ZVSOAWAWPYUKJW-UHFFFAOYSA-N 477.674 5.194 0 50 JKAA COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccc(OC)cc2)cc1 101025119 JALGVJJBNPXALR-WPUBFDFZSA-N 477.560 5.123 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]4Cc5c(cc(C)oc5=O)O[C@@]4(C)CC[C@@H]32)C1(C)C 199570118 IRSLQXSSQAASGV-GPTGPEQGSA-N 456.623 5.842 0 50 JKAA biogenic Cc1ccc(C2=NN3[C@H](c4ccc(OC(=O)c5ccccc5)cc4)Oc4ccccc4[C@H]3C2)cc1 239331237 KISFZTWXNDBLOE-PXJZQJOASA-N 460.533 6.457 0 50 JKAA CCC(=O)N1N=C2[C@@H](C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]23C)[C@@H]1c1cccc(F)c1 253531132 FTODTWDQQDCOFV-FMUDOLGNSA-N 450.642 7.134 0 50 JKAA CC(=O)OC1=C2[C@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC/C(=C(/C)OC(C)=O)[C@@]2(C)C1 257357164 MJXIWIJKKNWYBQ-UPUFDFTPSA-N 458.595 5.609 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 257358863 WVHHZBXERBMTER-OBGNVDJESA-N 498.748 7.804 0 50 JKAA COc1cccc([C@]2(C)CCN(C(=O)c3cc4c(C)nn(Cc5ccc(F)cc5)c4s3)C2)c1 1776003047 SHHHFNHDKNYCTB-AREMUKBSSA-N 463.578 5.406 0 50 JKAA CC(C)(C)NS(=O)(=O)Cc1cccc(NC(=O)c2ccc(-n3ccc4ccccc43)cc2)c1 2325862312 PNNSGCXNBJSZJZ-UHFFFAOYSA-N 461.587 5.101 0 50 JKAA CC(C)c1ccccc1-n1c(SC[C@@H]2CCC[C@@]3(CCOC3)O2)nc2ccccc2c1=O 2325867086 KHCHFENJJJMZAN-SIBVEZHUSA-N 450.604 5.329 0 50 JKAA O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccccc2)nc2ccc(Br)cc12 651864 HTMXVTGZSCMJBG-UHFFFAOYSA-N 461.315 5.688 0 50 JKAA O=C1NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)N1 658715 HEFYXNFIQPDQGO-LHHJGKSTSA-N 476.541 5.169 0 50 JKAA COc1cc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(OC)c1OC 908405 XDEWQFWFALTOAN-UHFFFAOYSA-N 462.546 5.515 0 50 JKAA Cc1ccc(Cn2nc(C)c(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3ccco3)N4)c2C)cc1 919772 PMQUQRPBVWYCCI-RXVVDRJESA-N 498.509 5.559 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc1 1114745 YDWYMPLCOUYNKF-UHFFFAOYSA-N 495.564 5.053 0 50 JKAA Cc1ccccc1C(=O)Nc1ccc(OC[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 1158826 UXNQHXSLTGHMNJ-QFIPXVFZSA-N 450.538 5.795 0 50 JKAA C[C@H](C(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C)N1C(=O)c2ccccc2C1=O 1206825 IVSKMRUBDCUAMB-XBBWARJSSA-N 452.554 5.193 0 50 JKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccccc3F)ccc2c1=O 1777136 FRAIGNAVKGLKTG-UHFFFAOYSA-N 458.363 5.846 0 50 JKAA biogenic,in-vitro O=C1Nc2ccc(Cl)cc2[C@]12Nc1ccccc1-c1nnc(SCc3ccccc3F)nc1O2 2094413 DZFFJXWRIOZAFE-XMMPIXPASA-N 491.935 5.233 0 50 JKAA biogenic CCCCOc1cccc(-c2cc(C(=O)N[C@H](CC)c3ccc(C(C)C)cc3)c3ccccc3n2)c1 2105092 PQSWRMDBIQSUQF-GDLZYMKVSA-N 480.652 8.085 0 50 JKAA CCn1cc([C@@H](C)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)c(C)n1 2112291 BLEHMIARWISVKH-CQSZACIVSA-N 497.824 6.334 0 50 JKAA Cc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2225028 MQPVXUPPRJGEID-UHFFFAOYSA-N 474.695 7.224 0 50 JKAA COc1cc2sc(NC(=O)c3cc(I)ccc3Cl)nc2cc1Cl 2861530 ODGCSJVXDPLXPE-UHFFFAOYSA-N 479.126 5.469 0 50 JKAA Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccccc2C(F)(F)F)cc1 2865717 QAGSCXISTCKYNX-UHFFFAOYSA-N 480.508 5.326 0 50 JKAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)c1 2875601 WAPFQQCAYVBFEF-FUHWJXTLSA-N 450.848 5.458 0 50 JKAA Cn1c(CSCc2ccccc2F)nnc1SCC(=O)c1ccc(Br)cc1 2890982 DJMUGHYWLZNRMQ-UHFFFAOYSA-N 466.401 5.125 0 50 JKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1 5941569 VNIXPZWZISDDHN-UHFFFAOYSA-N 485.444 5.909 0 50 JKAA O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H](c2cccc(F)c2)N1c1ccc(Cl)cc1 9678974 FMVZKYMHRCAFEV-JOCHJYFZSA-N 482.740 6.382 0 50 JKAA COc1cccc(C(=O)N(Cc2cc3ccc(C)cc3nc2-c2cccs2)C2CC2)c1OC 12028890 WGQQLMQABZMMGF-UHFFFAOYSA-N 458.583 6.094 0 50 JKAA COc1cc(CN(C(=O)/C=C/c2cccs2)C2CCCC2)ccc1OC[C@H]1CCCCO1 14957967 SGCLDUBYWCZHTM-XSEIIIHRSA-N 455.620 5.689 0 50 JKAA O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CC12CCN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2 14969275 YICICLBWLVRXBR-XCZPVHLTSA-N 483.656 5.429 0 50 JKAA COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN(C(=O)/C=C/c3cccs3)C2)n1 14991984 AKQNKIALFNNSDJ-CFGKVWFZSA-N 495.670 5.372 0 50 JKAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2c(F)ccc(C)c2F)C4)cs1 20118755 BCTNQYICMLDZEN-ZFWWWQNUSA-N 486.613 5.066 0 50 JKAA Clc1ccc(CSc2nnc(SCc3ccc(Cl)c(Cl)c3)nn2)cc1Cl 32198279 FQYQJMUPTCNSHQ-UHFFFAOYSA-N 464.230 6.465 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Br)cc2)c(OC)c1 239412435 SROOSSZXVDBBFX-URXFXBBRSA-N 465.347 5.709 0 50 JKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 257350006 UAPHCBGZXBNGDZ-UPCMGIQHSA-N 454.739 8.516 0 50 JKAA O=C1C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263585175 FXZMKORGVLUCOJ-OAQYLSRUSA-N 462.505 6.122 0 50 JKAA biogenic CCOc1ccc(NC(=O)[C@@H]2C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(F)c2)cc1 1775965066 AXXDYWIRBHHNSO-BJKOFHAPSA-N 485.559 6.218 0 50 JKAA COC(=O)C1=C(C)N2C(=N[C@H]1c1ccc(C(C)C)cc1)NC(=S)N[C@H]2c1ccc(C(C)C)cc1 1848443180 YGFVQHCLNFWIOR-BJKOFHAPSA-N 476.646 5.270 0 50 JKAA O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cc(-c2ccc(F)cc2)on1 1857798802 BDWVUGLFHCWPMG-HXUWFJFHSA-N 459.908 6.177 0 50 JKAA Cc1cc2cc(C(=O)N[C@@H]3CCN(C(=O)c4cnn(-c5ccccc5Cl)c4C)[C@@H]3C)oc2cc1C 2325839602 YYJWZFPETFZUCT-XMSQKQJNSA-N 490.991 5.230 0 50 JKAA COc1ccccc1C(=O)n1c(SCC(=O)c2ccc(Br)cc2)nc2c1CCCC2 623156 IPUIISRBAPCXOR-UHFFFAOYSA-N 485.403 5.197 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)c3cc(C)ccc3n2)cc1 655239 OQEXNHCFXTUPEC-UHFFFAOYSA-N 469.560 5.710 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 692777 QKUOLJHATAZBPF-UHFFFAOYSA-N 450.292 5.427 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCCc3ccccc3OC)n2)cc1 920502 XDBBQDBZVZZCLY-UHFFFAOYSA-N 491.535 5.021 0 50 JKAA CCc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1060473 GSGGCHJFOWFTNK-UHFFFAOYSA-N 454.617 5.113 0 50 JKAA COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 1170362 WQEKBQJMYBBSIF-UHFFFAOYSA-N 465.855 5.072 0 50 JKAA CCOc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)cc1 1177409 CMFZOCKCFMSWOP-UHFFFAOYSA-N 457.477 6.215 0 50 JKAA CC(C)(C)c1ccc([C@@H](CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 1829989 NPUZWFNGQOBMJR-XMMPIXPASA-N 485.443 6.535 0 50 JKAA COc1ccc(-c2cn3ccc4cc(OC)c(OC)cc4c3c2-c2ccc(OC)c(OC)c2)cc1 2131188 KOPOCNVUSYAIQD-UHFFFAOYSA-N 469.537 6.470 0 50 JKAA biogenic O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)[C@H](Sc1ccccc1)c1ccccc1 2762501 IWUZUGZCYVTYFA-HSZRJFAPSA-N 468.409 6.710 0 50 JKAA COc1ccc(C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)c(OC)c1 2885626 QYDCKICGUUNNCS-UHFFFAOYSA-N 492.959 5.080 0 50 JKAA COc1ccc(C(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1 3620695 HSDHQAMFIJABMJ-UHFFFAOYSA-N 473.978 5.571 0 50 JKAA aggregator Cc1nc(-c2ccc(C(=O)Nc3cccc([C@@H]4OCC(C)(C)[C@@H](C(C)C)O4)c3)cc2)cs1 9614319 ADULMVYYXHFGKB-ILBGXUMGSA-N 450.604 6.467 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1cccn1-c1cccnc1)CC2 11786937 LPIYGROKXWIVEY-MHZLTWQESA-N 468.645 5.103 0 50 JKAA CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 12041120 VXNXJIPBNUFSLR-REWPJTCUSA-N 480.081 6.032 0 50 JKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 13946327 PJUKDYUWQIRKOS-UHFFFAOYSA-N 464.308 7.017 0 50 JKAA C[C@@H](CCN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1)c1ccccc1 14533828 VGAYLJHXXDOUTO-VWLOTQADSA-N 496.655 5.117 0 50 JKAA CCc1ccc(CNc2cnc3c(c2)c(NC(=O)CCc2ccccc2)c(C(=O)OC)n3C)cc1 14537139 WJCCNAUIPDCZPN-UHFFFAOYSA-N 470.573 5.106 0 50 JKAA C/C=C(\C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cccc5ncccc45)cc3c2)CC1 14977211 UWXWVSDUAVEYBI-IPBDZQFASA-N 483.612 5.503 0 50 JKAA O=C(NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1)C1(c2ccc(Cl)cc2)CC1 14993818 ZSGIHYJWPOUTRU-UHFFFAOYSA-N 493.995 5.095 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)cc1OC 14999504 SNYBIGKHXYVADZ-VWLOTQADSA-N 496.648 5.500 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1 15001822 HHGFNEMIDKCGLG-AREMUKBSSA-N 488.657 5.431 0 50 JKAA Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)N3CCN(Cc4ccccc4Cl)CC3)c2c1 16392666 UFVQBDFUELXTSO-UHFFFAOYSA-N 471.004 5.525 0 50 JKAA O=C(Nc1cccc2ccccc12)OCCOc1ccc(Br)cc1Br 16662601 GJDMAUOVGYNRDQ-UHFFFAOYSA-N 465.141 5.992 0 50 JKAA CCc1ccc(-c2cc(C(=O)N[C@@H](C)CN3CCC(C)CC3)c3cc(Br)ccc3n2)cc1 20212624 MFXHVUHFPRIWJM-IBGZPJMESA-N 494.477 6.077 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)sc2c1CC[C@H](C)C2 20418370 YQAJZIZCADNVTG-INIZCTEOSA-N 470.594 6.435 0 50 JKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 20614112 QZSWKKUUNPXZIA-UHFFFAOYSA-N 480.943 5.829 0 50 JKAA c1ccc(C2(c3ccccc3)N=N[C@@H]3[C@@H]2[C@@H]2C[C@@H]3[C@H]3[C@@H]2N=NC3(c2ccccc2)c2ccccc2)cc1 169615932 PNBPQOGGSJZGIZ-WOVUZPOESA-N 480.615 7.425 0 50 JKAA COc1ccc2cc([C@@H]3CC(=O)Oc4c3c(C)cc3oc(=O)cc(-c5ccccc5)c43)c(=O)n(C)c2c1 253400862 FEMMIOVSAZVKLY-NRFANRHFSA-N 493.515 5.070 0 50 JKAA biogenic NS(=O)(=O)c1ccc(-c2ccc([C@H]3CC(=O)Nc4cccc5c4c3cn5Cc3ccccc3)o2)cc1 263586345 SUZPGNHYYZKAJP-NRFANRHFSA-N 497.576 5.071 0 50 JKAA biogenic O=C1C[C@@H](c2ccc(OCc3ccccn3)cc2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415682 XEOSDTTWVJCERY-VWLOTQADSA-N 477.539 6.277 0 50 JKAA C[C@@H](C(=O)Nc1ccc(Cl)cc1-c1cccc(Cl)c1Cl)N1C(=O)NC2(CCCC2)C1=O 2325861112 GBSAVDARQKIFCB-LBPRGKRZSA-N 480.779 5.505 0 50 JKAA Cc1cccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4cccc(C)c4)cc3)cc2)c1 639649 BXVVAUNEOQZTIL-UHFFFAOYSA-N 464.569 7.182 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 648181 YUJCWCPJZGIHDN-NVXWUHKLSA-N 499.718 6.212 0 50 JKAA COc1cc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4Cl)coc3c2)cc(OC)c1OC 947021 BKQMZIQCWPHVFB-UHFFFAOYSA-N 466.873 5.358 0 50 JKAA biogenic O=C1CN(C(=O)Nc2ccc3ccccc3c2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 1050504 MIXFKPPEEQSCCS-VWLOTQADSA-N 486.369 6.178 0 50 JKAA O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(-c2cc3ccccc3oc2=O)c1 1064459 JORBZYASNLBUIB-UHFFFAOYSA-N 460.917 5.202 0 50 JKAA C[C@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1 1122531 QMRYHVCFLOCYFD-QGZVFWFLSA-N 451.364 5.453 0 50 JKAA aggregator Cc1ccc(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nnc2-c2ccncc2)cc1 1129552 ANJBYHZSWBYAQB-UHFFFAOYSA-N 470.385 5.675 0 50 JKAA Cc1c(Cl)cccc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1147179 DOKMKIDURMLXEG-KRWDZBQOSA-N 458.967 5.234 0 50 JKAA Cc1cccc(C)c1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 1166112 BYYJMIVAVSOHMJ-UHFFFAOYSA-N 496.938 5.810 0 50 JKAA COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cccc(C)c1 1193729 YCVMHBBVQRUIMY-UHFFFAOYSA-N 457.313 5.593 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1nnc2ccccc21 1205814 IBZGWYBEXRUJTO-NDEPHWFRSA-N 475.552 5.568 0 50 JKAA aggregator O=c1c2c(nc(SCc3ccccc3)n1Cc1ccccc1)-c1ccccc1CC21CCCCC1 1829839 AEGPGZSHOZIYHW-UHFFFAOYSA-N 478.661 7.009 0 50 JKAA COc1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCc1ccccc1 1910231 PVWNIVSTSYPMKL-XYOKQWHBSA-N 461.867 6.598 0 50 JKAA CCN(CC)C(=S)Sc1nc(Nc2ccc(OC)cc2)nc(Nc2ccc(OC)cc2)n1 2295346 ZWBVEWLFBNEBJN-UHFFFAOYSA-N 470.624 5.095 0 50 JKAA Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cc(Cl)ccc2C)cc1 2838281 HSLQUQOSHNTNAN-UHFFFAOYSA-N 463.006 5.859 0 50 JKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(I)cc2C(F)(F)F)c1 2850757 CYSOCDFWKRTDNG-UHFFFAOYSA-N 477.264 5.759 0 50 JKAA O=C(c1cc(-c2ccccc2Cl)nc2ccc(Br)cc12)N1CCC2(CC1)OCCO2 2867867 WFBMOHZZDARATE-UHFFFAOYSA-N 487.781 5.297 0 50 JKAA O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCCSc1ccccc1 2983783 NDGOUUOQNXEBBW-UHFFFAOYSA-N 495.453 5.097 0 50 JKAA Cc1cc(C)c2[nH]c(C(=O)NCc3nc(-c4ccccc4NC(=O)CC4CCCC4)oc3C)c(C)c2c1 11881918 KTGCCMLJDABBCS-UHFFFAOYSA-N 498.627 6.505 0 50 JKAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(CC5CCCCC5)CC4)ccc3o2)cc1OC 12156952 NEIGEKRSJKBLPO-UHFFFAOYSA-N 492.616 5.566 0 50 JKAA COc1ccc(-c2nn(-c3ccc(Cl)c(Cl)c3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 13960826 IQQQIVXWXACKPY-UHFFFAOYSA-N 499.394 6.856 0 50 JKAA O=C(c1cncs1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 14998827 ADCTXYGNLGMQGQ-NRFANRHFSA-N 485.005 5.446 0 50 JKAA Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 18197042 OUAVMRHESZIHQC-QZBGCRIJSA-N 478.518 6.034 0 50 JKAA CC(C)(C)c1cc(-c2ccccc2)c2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1 19891296 JVVGQEPPNPMMSI-UHFFFAOYSA-N 469.532 7.114 0 50 JKAA COc1cc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)ccc1O 20210684 MIRGVRYDOUHBCI-QHCPKHFHSA-N 452.558 5.299 0 50 JKAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)O 20568980 DVQJEXMXWGYFBN-OALUTQOASA-N 469.603 5.885 0 50 JKAA Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 43206034 QJZQFVRFJCGDKF-UHFFFAOYSA-N 473.516 6.092 0 50 JKAA in-vitro C=CCCCCCCO[C@@H]1CCCC[C@H]1N(C/C=C/C=C/C)S(=O)(=O)c1ccc(C)cc1 43763475 DXFFYZFOMPSMRG-GUTCJZAFSA-N 459.696 6.582 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccc1 137855536 KPTSLMXGOYHPKY-HZFUHODCSA-N 476.532 5.317 0 50 JKAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1 138645377 CTEHAJJGIQWSPZ-QGZVKYPTSA-N 455.576 5.319 0 50 JKAA CCCC[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1 169816492 GSDBTIJEUMDTKL-UHFFFAOYSA-N 498.818 5.299 0 50 JKAA CCOc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(C)cc2C)cc1 248381009 RVBQQEDQLIBAKG-QQNWGBJXSA-N 487.625 5.501 0 50 JKAA CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3CC(=O)CC[C@]3(C)[C@H]21 257348698 IAJSDWGKDHVYAI-BWTGPMSPSA-N 458.727 7.464 0 50 JKAA COc1cccc(-c2[nH]c(-c3ccc(-c4ccccc4C(=O)O)o3)nc2-c2oc(C)cc(=O)c2O)c1 1857526582 NAQJMLHVQMHOSB-UHFFFAOYSA-N 484.464 5.345 0 50 JKAA Cc1ccc(-c2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3c(C)cc(C)cc3C)no2)cc1 1857799578 MEKPTGTXBRLGAY-UHFFFAOYSA-N 476.580 6.358 0 50 JKAA Cc1nc(-c2ccc([C@H](C)NC(=O)Nc3nnn(Cc4ccccc4F)c3C)cc2)cs1 1875336720 LSILFIPAQLHXPQ-AWEZNQCLSA-N 450.543 5.089 0 50 JKAA CCCC[C@H](CC)CC(=O)NC[C@]12CCC[C@@H]1N(c1nc3c(C)c(C)ccc3s1)CCC2 1875336850 OEBDWBIJLXINTJ-JEYPMZLKSA-N 455.712 6.775 0 50 JKAA CC(C)(C)[C@H]1CCCC[C@@H]1CNS(=O)(=O)c1ccc(Br)cc1C(F)(F)F 1875343671 QJVFXVNUOWTJSR-OCCSQVGLSA-N 456.368 5.599 0 50 JKAA C[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N(C)CC(=O)NC(c1ccccc1)c1ccccc1 1875347778 XCTQIKLORVXOCK-GOSISDBHSA-N 469.412 5.536 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)N2CCOCC2)C1 643956 VZAGVXZDTAKYPC-MRXNPFEDSA-N 461.027 5.277 0 50 JKAA O=C(CSc1nc(-c2ccc(F)cc2)cs1)Nc1ccc(N2CCOCC2)c(Cl)c1 645878 NTZSHNSNUGRGBV-UHFFFAOYSA-N 463.987 5.170 0 50 JKAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1cccc(I)c1 680032 RVWQXXUVCZDSIP-UHFFFAOYSA-N 483.712 5.198 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(C(=O)OC)c1C 1218566 ADMREVMCSHXUAU-CSKARUKUSA-N 469.390 5.284 0 50 JKAA O=c1c2c3c(sc2nc(SCc2ccccc2)n1-c1ccc(Br)cc1)CCCC3 2364893 QEHCFTCVUDXDOL-UHFFFAOYSA-N 483.456 6.381 0 50 JKAA COc1cc(C(=O)Oc2ccc3cc(-c4ccc(Cl)cc4)c(=O)oc3c2)cc(OC)c1OC 2552361 NBOKIAGQTSUKGF-UHFFFAOYSA-N 466.873 5.358 0 50 JKAA CCOc1cccc(-c2cc(C(=O)Nc3nnc(CC4CCCC4)s3)c3ccccc3n2)c1 2788992 BJVJRPMTLPLBOE-UHFFFAOYSA-N 458.587 6.137 0 50 JKAA CCOP(=O)(OCC)[C@@H](Nc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1 2810190 KVEPJEFZJSMKGX-QGZVFWFLSA-N 466.234 6.845 0 50 JKAA O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1Cc1ccc(F)cc1 2860764 LMJTWRJCBWSQPC-OAQYLSRUSA-N 498.735 6.093 0 50 JKAA Cc1sc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)nc1-c1ccccc1 2862070 LRBZGJQVFZGWQN-UHFFFAOYSA-N 461.572 5.391 0 50 JKAA Ic1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1 2911262 SOBSFNKUQUJLOD-UHFFFAOYSA-N 470.335 6.951 0 50 JKAA CCCCOc1ccc(NC(=O)CSc2nnc([C@H](O)c3ccccc3)n2-c2ccccc2)cc1 3000786 GLTAOVIJIRLTQS-RUZDIDTESA-N 488.613 5.259 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1 3130576 UXMOYMUVFYRMJA-CQSZACIVSA-N 467.205 5.249 0 50 JKAA aggregator CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(Cl)cc2)cc1 8750183 RXLAVPGYDBKOPD-UHFFFAOYSA-N 477.973 5.032 0 50 JKAA O=c1[nH]c2ccccc2c(-c2ccccc2)c1Sc1nnc(-c2cccnc2)n1-c1ccccc1 8856122 ZBVIQPBPZBNBQK-UHFFFAOYSA-N 473.561 5.989 0 50 JKAA Cc1[nH]c2ccccc2c1C(c1ccccc1I)c1c(C)[nH]c2ccccc12 8926171 VZPYHNFXLKFGCR-UHFFFAOYSA-N 476.361 7.051 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cc(F)ccc3F)CC2)c1 11998032 PNJFROBBIXYTEU-UHFFFAOYSA-N 472.539 5.872 0 50 JKAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2ccc(N4CCCCC4)cc2)CC3)cc1Cl 12052638 XPCHXLBUPNEHDY-JOCHJYFZSA-N 482.024 5.220 0 50 JKAA Cc1ccccc1OC[C@@H]1CCCN(C(=O)CC[C@]2(Cc3cccc4ccccc34)CCC(=O)N2)C1 12164325 BNEPVIAQBWCKIV-XJFCNFDWSA-N 484.640 5.437 0 50 JKAA CC(C)(C)c1cc(-n2c(-c3cc(Cl)cc(Cl)c3O)nc3ccccc32)cc(C(C)(C)C)c1O 12381555 UYOCFKQGMQUNDM-UHFFFAOYSA-N 483.439 8.006 0 50 JKAA Cn1ncc(Br)c1[C@H]1NC(=O)c2sc3nc(C(F)F)cc(-c4ccccc4)c3c2N1 13958187 MGEXJUBJTNIBNG-GOSISDBHSA-N 490.333 5.251 0 50 JKAA Cc1ccsc1[C@@H]1Cc2c(C(=O)N3CCCCCC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 14888605 GLFMPHGHJDUMKE-QHCPKHFHSA-N 499.101 6.575 0 50 JKAA COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)c(Br)cc1OC(C)=O 15016355 OSGOFLXJSHGENG-JPYJTQIMSA-N 499.386 5.687 0 50 JKAA O=C(O)c1[nH]c2ccccc2c1C(c1ccc(OC2CCCC2)cc1)c1c(C(=O)O)[nH]c2ccccc12 15016910 KKGAGUSVNWOWRG-UHFFFAOYSA-N 494.547 6.547 0 50 JKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 16227029 YEAJJMJNNVVZAF-UHFFFAOYSA-N 450.388 5.920 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C(F)(F)F)cc1 16475642 PCZSDXJUOYASNL-UHFFFAOYSA-N 469.492 5.387 0 50 JKAA COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)n2)cc1OC 16994141 RWMTXQOOBGFOJA-KPKJPENVSA-N 467.616 5.477 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)sc2c1CCCC2 20606990 QIGBNFMYEMJKFP-UHFFFAOYSA-N 471.526 5.411 0 50 JKAA COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1P(C(C)(C)C)C(C)(C)C 95910984 CVLLAKCGAFNZHJ-UHFFFAOYSA-N 468.706 9.745 0 50 JKAA in-vitro Brc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccccc2)cc1 201033143 CMRNTJOPOVHKJQ-UHFFFAOYSA-N 474.401 8.880 0 50 JKAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 238899643 GXUHEPJLCPFTAK-BHIFYINESA-N 469.324 5.053 0 50 JKAA Cc1cccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)c1 242464052 DTVHVQJJLFMEDV-SLSDLSHTSA-N 498.435 6.101 0 50 JKAA COc1cccc([C@]2(C)CCN(C(=O)c3cc4c(C)nn(-c5ccc(Cl)cc5)c4s3)C2)c1 1776002889 KREDZSZBEJMCGI-RUZDIDTESA-N 466.006 5.861 0 50 JKAA COc1ccccc1N=c1[nH]nc(SCc2nc3cccc(F)c3n2-c2ccccc2)s1 1875342460 SGVDKTXGZYRGPP-UHFFFAOYSA-N 463.563 5.483 0 50 JKAA Cc1ccc(Cn2nc(C)c(CCC(=O)Nc3ccnc(N4CCc5ccccc5C4)c3)c2C)cc1 1875347095 QZLNOCOAAYXJSA-UHFFFAOYSA-N 479.628 5.386 0 50 JKAA O=C(Nc1cc(-c2ccc(Cl)cc2Cl)[nH]n1)c1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1 2325872919 RRBRAMLLBCNPCW-UHFFFAOYSA-N 494.313 6.492 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccc(Cl)cc4Cl)c3n2)cc1 649103 QWIGDJHVTWAEAU-UHFFFAOYSA-N 477.298 5.579 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2)cc1 1114103 OGDVZHPRGMYEBJ-UHFFFAOYSA-N 470.550 5.672 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(C)c(C)c2)cc1 1171334 HOAFMDQQUDEXOW-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA O=C(CSc1nnnn1-c1ccccc1)Nc1ccc2nc(SCc3ccccc3)sc2c1 1812853 JALJVKBMLGHKHD-UHFFFAOYSA-N 490.639 5.295 0 50 JKAA O=c1/c(=C\c2ccc(OCc3ccccc3)cc2)sc2nc(-c3ccc(Cl)cc3Cl)nn12 1834001 UBUGALGFVSSXFV-CIAFOILYSA-N 480.376 5.252 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl 1910965 LCOIAYJMPKXARU-TZZQJPOUSA-N 479.820 5.047 0 50 JKAA aggregator,in-vitro O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1 2191838 LYVNPHKLCGLCEB-UHFFFAOYSA-N 489.959 5.387 0 50 JKAA Cc1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1S(=O)(=O)N(C)C 2294527 GLQNUYMSXNFIGX-UHFFFAOYSA-N 452.967 5.253 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C(=O)OC(C)C)c1C 2742080 YDJFOHPBOGLZIJ-UHFFFAOYSA-N 492.466 5.052 0 50 JKAA COc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1COc1ccccc1Cl 2802628 NFOZFQKXHTUZBO-UHFFFAOYSA-N 482.931 5.371 0 50 JKAA O=C(CSc1nccc(-c2ccc3ccccc3c2)n1)Nc1ccc(OC(F)F)c(Cl)c1 2805466 RWQBKOGVDSJRDT-UHFFFAOYSA-N 471.916 6.282 0 50 JKAA CC(=O)Nc1cc(C(=O)N2CCCC[C@@H]2c2cccnc2)c2c(c1)nc(C)n2Cc1ccccc1 11788819 KUPLXIBVSHKYPM-AREMUKBSSA-N 467.573 5.114 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)c1cc(F)ccc1F 12099164 DSBYCFBAYKLYHS-UHFFFAOYSA-N 491.494 5.266 0 50 JKAA CC(=O)Nc1cc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)c2c(c1)nc(C)n2Cc1ccccc1 12183009 XKTJRJYOGAAPGT-QFIPXVFZSA-N 470.548 5.120 0 50 JKAA C[C@@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 12380762 ZAOQNHBUDWSHEJ-HNNXBMFYSA-N 479.385 5.579 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3N2)cc1 12420625 GTXZOEICCVMQNJ-YFBVZOKQSA-N 488.554 5.498 0 50 JKAA Cc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 12447601 VZSLOTSAQQJPPV-ONUIUJJFSA-N 471.988 5.568 0 50 JKAA COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1 13324452 LXDURTXDWDFKSV-UHFFFAOYSA-N 462.299 5.371 0 50 JKAA CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1 13616704 KOKLDQWAHPLXKJ-DENIHFKCSA-N 455.377 6.152 0 50 JKAA O=C(Nc1nc(-c2ccccc2)cs1)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641582 UGLCNTRPDICJJS-UHFFFAOYSA-N 464.506 6.526 0 50 JKAA CCOc1ccccc1CN1CCC(c2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)CC1 14990809 FVEKKMTXPZWANJ-VWLOTQADSA-N 492.689 5.376 0 50 JKAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1sc2ccccc2c1Cl 16227031 SHIVQHVLFJLTEH-UHFFFAOYSA-N 461.926 6.589 0 50 JKAA COc1cc(C)c(CN(CCc2ccc(Cl)cc2Cl)Cc2cc(C)c(OC)cc2C)cc1C 19772016 OOIWNDNGDOMYOF-UHFFFAOYSA-N 486.483 7.489 0 50 JKAA Cc1sc2nc(SCc3ccc(Cl)c(Cl)c3)n(Cc3cccnc3)c(=O)c2c1C 20343365 QQVZMFSWXRUWPC-UHFFFAOYSA-N 462.427 6.117 0 50 JKAA O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 55149670 FWKVPPDQCQRNMR-UHFFFAOYSA-N 480.077 5.325 0 50 JKAA FC(F)Oc1ccc(Cl)cc1[C@H]1C=C(c2ccc(Br)cc2)Nc2ncnn21 101210856 VSLZITCZPSMDIV-OAHLLOKOSA-N 453.674 5.351 0 50 JKAA O=C(Oc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1)c1ccccc1 169683280 YPUMUFUQGLONMK-IAPPQJPRSA-N 480.951 6.802 0 50 JKAA CCc1ccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 242498699 HOUFUFINJSNSOC-DXBVXKBHSA-N 492.044 6.010 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 253499069 CNHACNVJEKRLHF-TUSOOKHQSA-N 455.683 5.761 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@@]3(O)C=C[C@@]2(O)C1 257359362 ZVLCARRIKFQCGO-WCSDQGNISA-N 472.710 6.067 0 50 JKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4C)C3)n2)cc1 1857799458 DJTGXKRYLXNXDG-OAQYLSRUSA-N 466.541 5.320 0 50 JKAA CC[C@@H](NC(=O)Nc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1)c1cc(C)ccc1C 1875351062 JNSSXGCSSMHPCY-RUZDIDTESA-N 471.557 5.251 0 50 JKAA C[C@H](CNC(=O)C1CCN(Cc2cn(Cc3ccccc3)c3ccccc23)CC1)c1ccccc1 1875387399 GHNYJQNJKYZOIR-XMMPIXPASA-N 465.641 5.822 0 50 JKAA CN(CC(=O)NCCc1ccc(N2CCCCC2)cc1)[C@H](c1ccccc1)c1ccc(F)cc1 2332239407 QWYQAWKMXWCZNN-GDLZYMKVSA-N 459.609 5.196 0 50 JKAA O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 647384 FPYZZCPKBBFSGQ-NVXWUHKLSA-N 499.718 6.212 0 50 JKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 676851 HAUFKBWCNFSXQX-FQEVSTJZSA-N 466.603 5.635 0 50 JKAA COc1cc(OC)c(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 1011740 UNNUPDMOHDMSGN-APSNUPSMSA-N 454.729 5.361 0 50 JKAA O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)Nc1ccc(Br)cc1 1049915 MNMNIUJMOONHBH-UHFFFAOYSA-N 495.402 5.192 0 50 JKAA CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 1109750 YURCUXDMVDHWRP-UHFFFAOYSA-N 477.453 5.225 0 50 JKAA COc1ccc(/C=C(/NC(=O)c2cccs2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC 1142732 DILIRJQXOVINIL-GZTJUZNOSA-N 476.476 5.194 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1ccc(CSc2ccccc2)cc1C)S(C)(=O)=O 1151104 IPLJFZSEARRJBV-UHFFFAOYSA-N 484.643 5.091 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(C)cc2)cc1 1161905 NHVYPGYSLMJIKF-UHFFFAOYSA-N 478.998 5.343 0 50 JKAA O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccccc1I 2069983 HQHXOPMOXBHTKK-UHFFFAOYSA-N 467.262 5.317 0 50 JKAA Cc1ccc(OP(=O)(Nc2ccccc2I)Oc2ccc(C)cc2)cc1 2593725 ANZJTHQFGOZBLJ-UHFFFAOYSA-N 479.254 6.586 0 50 JKAA CCCOc1ccc2ccccc2c1[C@@H]1Oc2nc(SCC)nnc2-c2ccccc2N1C(C)=O 2822380 HIRCNVYCUOXQPI-SANMLTNESA-N 486.597 6.037 0 50 JKAA COC(=O)c1sc2cc(NC(=S)Nc3ccc(Br)cn3)ccc2c1Cl 2853850 IPUUTVUERSZLBL-UHFFFAOYSA-N 456.774 5.308 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C(C)C)cc4)c3)nc2c1 2994851 GNZCGZNAWUQVIV-UHFFFAOYSA-N 457.599 6.670 0 50 JKAA O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)s1 2999173 MVDYPZFQEVDZSJ-WUKNDPDISA-N 486.622 5.188 0 50 JKAA O=c1c2cc(I)ccc2nc(/C=C/c2cccnc2)n1-c1ccc(Cl)cc1 9477327 KOXREVOWUHDHFQ-XCVCLJGOSA-N 485.712 5.209 0 50 JKAA O=C(c1ccc(N2CCCC2)cc1)N1CCC(c2nc(C(F)(F)F)ncc2-c2ccccc2)CC1 11786275 XBAAIWWBEVOXOU-UHFFFAOYSA-N 480.534 5.782 0 50 JKAA Cc1nc(N2CCC(C(=O)NCC3CCN(C4CCCC4)CC3)CC2)nc2ccc(C(C)C)cc12 11838581 RUIJAMLEQMJDRS-UHFFFAOYSA-N 477.697 5.049 0 50 JKAA O=C(Oc1ccccc1N(C(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 11990644 WEFUNGOYLGMWMS-UHFFFAOYSA-N 491.952 5.595 0 50 JKAA COCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)c1cccs1 12244684 HKZPVTWAIAYREA-UHFFFAOYSA-N 480.973 5.634 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)c3ccccc3n2)cc1 13321657 IBACQKZDWLYZGO-UHFFFAOYSA-N 465.641 5.937 0 50 JKAA CN1C(=O)C[C@@](CC(=O)N2CC[C@H](c3ccccc3Cl)C2)(c2ccc(-c3ccccc3)cc2)C1=O 14882999 FDRMHTRBOVNJGC-PZGXJGMVSA-N 486.999 5.040 0 50 JKAA O=C(c1cccs1)N1CCC[C@@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 14990838 MLJHIPJDIZQFCL-XMMPIXPASA-N 474.670 6.059 0 50 JKAA COc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c(OC)c1 14998030 IXEQHGIDTUATNS-UHFFFAOYSA-N 496.036 5.257 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN12 15227276 KPGACXOSHLYONZ-OFNKIYASSA-N 467.750 5.855 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc(C)cc3C(=O)OC(C)C)c3cc(Cl)ccc3n2)s1 20212981 RGPDLCKBDQGZIF-UHFFFAOYSA-N 499.057 7.367 0 50 JKAA Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1Cl 20395417 BEEDWPWKGZGMJA-UHFFFAOYSA-N 458.008 5.209 0 50 JKAA Cn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cc(Br)cs1 20427647 GBSFBEMXSGDRLN-UHFFFAOYSA-N 478.224 5.344 0 50 JKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2Cl)cc1 20605913 QSYACYUWZQHUCP-IFMALSPDSA-N 474.185 6.998 0 50 JKAA Cc1ccc(NC(=O)[C@H]2CS[C@H](c3cccc(F)c3)N2C(=O)c2ccc(C(C)(C)C)cc2)cc1 35212415 IZPHVSINZFXLNB-SHQCIBLASA-N 476.617 6.327 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1 169619077 JMMLNUUELLOJTF-BWAGFHJFSA-N 492.497 6.031 0 50 JKAA Cc1cnn(C)c1C(=O)Nc1cc(Nc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)ccc1F 208949977 LLMBCXVXEQNNJB-DHZHZOJOSA-N 467.508 5.305 0 50 JKAA O=C(Nc1cccc(-c2cnco2)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2 220325342 DNDUUAHYXRIMOM-FQEVSTJZSA-N 491.473 6.053 0 50 JKAA in-vitro C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C=C12 253488014 VLZRPLWEPPNQPC-VAVAZTCLSA-N 462.556 5.142 0 50 JKAA COC(=O)C[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 257348834 JFWMQMQYQMZQHZ-NRGHSFPGSA-N 476.654 5.318 0 50 JKAA O=C(N[C@H](C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1ccccc1)c1ccccc1 390832708 LBBATMALCODSET-IZZNHLLZSA-N 482.511 5.220 0 50 JKAA CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1 1857624744 CKDZWMVGDHGMFR-FNVMLZHDSA-N 456.755 8.740 0 50 JKAA biogenic CN(C)Cc1ccc(-c2nc([C@H](Cc3cccnc3)C3CCCC3)n([C@@H]3CCCSC3)n2)cc1 1875348640 XOFGWPVIFSATII-CLJLJLNGSA-N 475.706 5.986 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccc(Cl)cc4)cc3n2)s1 653769 GQWDIUGYCWYWLF-UHFFFAOYSA-N 464.900 5.622 0 50 JKAA COc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)cc1OC 726858 NYVLFWNEDACJBV-UHFFFAOYSA-N 476.842 5.338 0 50 JKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3nc(-c4cc(F)ccc4F)cs3)c2c1 1073341 GLQMVFRWFMAVHE-UHFFFAOYSA-N 458.493 6.259 0 50 JKAA O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 1161372 PLHNPYTYYOGBDB-UHFFFAOYSA-N 484.883 5.177 0 50 JKAA Cc1ccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1Cl 1171293 PAGPAJHCEVRDOW-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1C 1251688 DFNUGXRXKBSAIM-UHFFFAOYSA-N 494.418 5.439 0 50 JKAA COc1ccc(-c2cc(=O)[nH]c(SCC(=O)Nc3cc(Cl)ccc3Oc3ccccc3)n2)cc1 2412230 GBRKXTRKWWIFDP-UHFFFAOYSA-N 493.972 5.622 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c(C(N)=O)c1C 2486557 OMSBEWCLPPPUMH-UHFFFAOYSA-N 490.585 5.006 0 50 JKAA O=C(CSCCSCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 2582783 WGYIBQIPORPMML-UHFFFAOYSA-N 498.284 6.344 0 50 JKAA CCOc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 2814297 BVWLENYJWCQOFE-UHFFFAOYSA-N 484.408 6.615 0 50 JKAA COc1ccccc1OCCCOc1ccc(Cl)cc1/C=C1/N=C(c2ccc(F)cc2)OC1=O 2823180 NOUFDABMDOXEJM-LTGZKZEYSA-N 481.907 5.680 0 50 JKAA Clc1cc(Cl)c2ccccc2c1OCCCOc1c(Cl)cc(Cl)c2ccccc12 2880366 SJMKNUMOKFNZBM-UHFFFAOYSA-N 466.191 8.455 0 50 JKAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccc(OC(C)C)cc1)NC(=O)c1ccccc1 3619348 YLYITAIJAPQYGM-USHMODERSA-N 481.596 5.393 0 50 JKAA biogenic,in-vitro CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(C(C)C)c1 4100509 WIIABLQTWRDMEW-UHFFFAOYSA-N 450.469 6.520 0 50 JKAA Cc1c(C)c(CSc2nc3ccccc3[nH]2)c(C)c(C)c1CSc1nc2ccccc2[nH]1 8656769 NVLYZEBJXXKDDB-UHFFFAOYSA-N 458.656 7.257 0 50 JKAA CCC(CC)C(=O)N1CCC[C@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 11980978 DEZIEPRVZGHWBE-VWLOTQADSA-N 462.678 6.120 0 50 JKAA C/C(=C\c1ccccc1)CN(C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 12149519 BDLWLCKGBMWRLZ-HMMYKYKNSA-N 476.049 6.143 0 50 JKAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc3ccccc3o2)CC1 12218913 DLRFKNWGARYGHX-RUZDIDTESA-N 467.569 5.064 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CCc3ccc(OC)cc3)cnc2n1CCC(C)C 14532448 FIUAEGLUTADDMN-GOSISDBHSA-N 480.609 5.269 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NC[C@H]3CC=CCC3)cnc2n1CCc1c[nH]c2ccccc12 14742520 WFBLBXKLXBQRDC-IBGZPJMESA-N 485.588 5.274 0 50 JKAA CSc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)cc1 14951299 UGUUUIQPLPQCHQ-LJAQVGFWSA-N 485.697 5.932 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5s4)c(O)c3)o2)cc1 15723471 INPJXCUECYWUIU-UHFFFAOYSA-N 484.533 6.358 0 50 JKAA O=C(Sc1nc2ccccc2[nH]1)c1cc(SC(F)(F)F)cc(SC(F)(F)F)c1 15837144 SYZRCDWKSCODGB-UHFFFAOYSA-N 454.442 6.719 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(C(=O)OCc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)cc1 16293776 PMMFPYNGPZFNRS-UHFFFAOYSA-N 485.561 5.437 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Br)cc2)cc1 19893431 SYZYFQJFIIKRES-JTHBVZDNSA-N 488.212 7.307 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)c3cc(Cl)ccc3n2)c(C)c1 20357086 UYGAGFVOBUVOGH-UHFFFAOYSA-N 473.979 6.274 0 50 JKAA CCCCOc1ccc([C@@](O)(c2ccccc2OC)[C@@H](CN2CCOCC2)c2ccccc2)cc1 20443795 TVBIDQIRQRZGFA-MFMCTBQISA-N 475.629 5.226 0 50 JKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)NC2CCCCC2)C1 20563082 OSJXHFDCUIIQGH-INIZCTEOSA-N 456.656 5.338 0 50 JKAA CC(C)(Nc1ccc(Cl)cc1)c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 22203848 ZZYVFJCDKAWUNS-SJAUKRLSSA-N 478.855 7.281 0 50 JKAA COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)C4CC4)[C@@H](c4cccc(F)c4)C3=C(O)C2)cc1 100903588 ZEIMMRHLHQEASM-LGGPFLRQSA-N 482.555 6.794 0 50 JKAA Cc1cc(OCC(=O)Nc2cccnc2SC[C@@H]2CCCN3CCCC[C@H]23)ccc1Cl 253399774 DGNGPPXVSBSODG-PGRDOPGGSA-N 460.043 5.418 0 50 JKAA biogenic CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 253532697 YFNPVWRSYRXVRN-QSOWTKJTSA-N 485.709 5.303 0 50 JKAA CC[C@H](CC[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@]12C)C(C)C 299873111 PBWOIPCULUXTNY-IQVDKMPUSA-N 456.755 8.596 0 50 JKAA CC(C)(C)[C@@H](NC(=O)c1cc(-c2ccc(Br)cc2)on1)c1nc(-c2ccccc2)no1 334161664 DCIBFFJBKXBHHD-IBGZPJMESA-N 481.350 5.671 0 50 JKAA CCOP(=O)(OCC)c1cn(-c2ccc(C)cc2)c2c(NCc3ccccc3)ncnc12 823346957 AQLMUAJIUPCJRD-UHFFFAOYSA-N 450.479 5.232 0 50 JKAA CCOC1(c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2)CC(C(=O)O)C1 952876500 SUHWXPKHNMZZTN-UHFFFAOYSA-N 491.531 6.443 0 50 JKAA Cc1c(C(=O)N(C)c2ccc(C(=O)NC(C)(C)C)cc2)cnn1-c1cccc(C(F)(F)F)c1 1875335209 WOKAJZGZQSHENU-UHFFFAOYSA-N 458.484 5.004 0 50 JKAA CCCc1noc2nc(C3CC3)cc(C(=O)Nc3ccc(=O)n(Cc4ccc(Cl)c(Cl)c4)c3)c12 1875347853 XYZVNKBASYEWBL-UHFFFAOYSA-N 497.382 5.822 0 50 JKAA C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1N(C)C 2325862059 HWWDUZKHZRCAQK-HXUWFJFHSA-N 476.584 5.099 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 671416 QJSNDQWCQPGATJ-ZDUSSCGKSA-N 483.348 5.339 0 50 JKAA COc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)c(OC)cc1Cl 674615 HIXXYANSZXKFJT-LIRRHRJNSA-N 480.874 5.466 0 50 JKAA Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1 836707 NVIRWPNQLIXGEW-OAHLLOKOSA-N 451.206 5.061 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3nnc(C4CCCCC4)s3)c3ccccc3n2)c1 1003012 XSPUXZAQDABPMY-UHFFFAOYSA-N 474.586 6.071 0 50 JKAA CCOc1cc(Br)cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c1O 1144418 DDRVYXBSFYLPOK-IUXPMGMMSA-N 496.766 5.126 0 50 JKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nc2c1 1169131 BJSPSBIBBGSZAX-UHFFFAOYSA-N 491.569 5.210 0 50 JKAA CC(C)(C)NC(=O)c1c(-c2cnc3ccccc3c2C(=O)NC(C)(C)C)cnc2ccccc12 1226805 FLBVKDCORHVKFU-UHFFFAOYSA-N 454.574 5.507 0 50 JKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(OC)c(OC)c1 1228585 FNANMDKTQDJYCL-UHFFFAOYSA-N 459.614 6.127 0 50 JKAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3N2)cc1OC 2306555 KLFWGVNHEACOJP-XMSQKQJNSA-N 486.494 5.154 0 50 JKAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cc1 2835513 HFDDQSUJPYUFJK-UHFFFAOYSA-N 498.958 5.921 0 50 JKAA O=C(COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)Nc1ccc(Cl)cc1 2837726 VTVXESQCFSONIT-UHFFFAOYSA-N 456.281 5.910 0 50 JKAA COc1ccccc1NC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 2871854 BIJJONHIAQHXJI-UHFFFAOYSA-N 492.604 6.488 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Br)cc3)o1)Nc1ccccc1-2 2911506 KSHHGDTYWGBQEL-OAQYLSRUSA-N 495.402 6.566 0 50 JKAA COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 2975822 KTSAFZRBRHEFSI-MTJSOVHGSA-N 466.896 5.160 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)c(Cl)c1 8919546 NEGHQZVMDRIYIP-FXAWDEMLSA-N 464.146 6.591 0 50 JKAA COc1ccc(CN2CCC(n3c(Cc4ccc(F)cc4)nc4cccnc43)CC2)cc1OC 12134946 PUVJUCQAKNNXPC-UHFFFAOYSA-N 460.553 5.016 0 50 JKAA Cc1nc(C)c(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)s1 12204057 GRNISLYPRVIWBH-VWLOTQADSA-N 487.669 5.341 0 50 JKAA Cc1nn(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)c12 13960955 JJKHUYJSYZMMHJ-UHFFFAOYSA-N 491.382 5.748 0 50 JKAA CC[C@H](COC)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 15066843 UPUHODPBEMDLFJ-OPAMFIHVSA-N 489.062 5.405 0 50 JKAA O=C(CSc1nc2ccccc2o1)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 15276570 BQYBKVLDQYWSHZ-UHFFFAOYSA-N 461.587 5.714 0 50 JKAA CCc1ccc(Oc2c[nH]nc2-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)cc1 16293153 PKYRMMAAFLBYAM-UHFFFAOYSA-N 452.514 5.902 0 50 JKAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)CC1(CC(=O)O)CCCC1 20435902 JZFPMFOCNMYFBK-UHFFFAOYSA-N 455.363 5.185 0 50 JKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(C(F)(F)F)cc2)C3)cc1OC 55154121 RQSMCPRRVIUPAW-UHFFFAOYSA-N 473.491 5.793 0 50 JKAA CC1(C)[C@H]2[C@@H]([C@@]3(c4ccccc4)O[C@@]2(c2ccccc2)c2cc4ccccc4cc23)S1(=O)=O 104312162 RWKPZDOWCZICDI-JMZGFNRRSA-N 452.575 5.563 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccc(OC)cc4[C@H]3C2)cc1 245326148 JLTSKKZAJIFHAW-VWNXMTODSA-N 455.341 6.253 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2[C@]1(C)O 248342578 YLHQFGOOMKJFLP-UFDUZERYSA-N 488.709 5.177 0 50 JKAA biogenic,in-vitro CC(=O)OC[C@@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 253610413 SYAZYBRDBNTORM-SRIRQMGVSA-N 498.704 6.759 0 50 JKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C 253614009 DESKMGPXRKEZPC-WXTAZMGJSA-N 490.681 5.708 0 50 JKAA O=C1C[C@@H](c2ccccc2OCc2ccccn2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586668 WTRSJCDXVHFQNI-DEOSSOPVSA-N 459.549 6.138 0 50 JKAA biogenic CC(C)(C)c1cccc([C@H](NC(=O)[C@H]2COc3ccc(O)cc3O2)c2ccc(Cl)cc2)c1 1875343157 SBKFBASRSNELMS-DNQXCXABSA-N 451.950 5.389 0 50 JKAA Cn1cc(C(=O)N[C@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)c(Cc2ccccc2)n1 2325825478 RBDDEJBHPRUDMK-AREMUKBSSA-N 492.406 5.772 0 50 JKAA CC[C@H](C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 648196 DXNDXOMPUMQFGM-ZWKOPEQDSA-N 479.728 5.488 0 50 JKAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccc(F)cc1 940264 XLUKNVOYNTZJNF-UHFFFAOYSA-N 455.235 5.706 0 50 JKAA biogenic O=C(Nc1ccc(C(=O)OC2CCCCC2)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 948552 KXISPFPWAITVKO-UHFFFAOYSA-N 468.509 5.229 0 50 JKAA COc1cccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1 1155063 SBCMAAVJHDMZKR-UHFFFAOYSA-N 458.297 5.294 0 50 JKAA COC(=O)c1ccc(Oc2coc3cc(OCc4cnn(-c5ccccc5)c4)ccc3c2=O)cc1 1155927 GALHDRPREXXACI-UHFFFAOYSA-N 468.465 5.137 0 50 JKAA aggregator O=c1oc2cc(OCc3ccc(Cl)cc3Cl)ccc2cc1-c1nc2ccccc2s1 1797718 YXVGAODGQKZGAN-UHFFFAOYSA-N 454.334 6.956 0 50 JKAA biogenic Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1 2103419 GIBGIQLCWOLRHU-URLMMPGGSA-N 493.651 7.380 0 50 JKAA COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cc(C)ccc2C)cc1 2325174 YXVZDSJTFHSXOL-UHFFFAOYSA-N 474.586 5.203 0 50 JKAA CC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(F)cc3C)cc12 2685474 JBXNHHXLPSDVNW-UHFFFAOYSA-N 481.501 5.786 0 50 JKAA COC(=O)c1cc(C)sc1NC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12 2769059 AAWNQAYSQKKIAB-UHFFFAOYSA-N 450.947 6.272 0 50 JKAA CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 2860703 IEWZHGFSYCHAOY-AREMUKBSSA-N 453.538 6.026 0 50 JKAA Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)OCc3cccc(C(=O)c4ccccc4)c3)c2)cc1 2868225 VCURBOZVPCWLRO-UHFFFAOYSA-N 484.573 5.557 0 50 JKAA O=C(CS[C@H]1Nc2sc3c(c2C(=O)N1c1ccccc1)CCC3)c1ccc(Br)cc1 2922638 ZMIWGGFJQXVSIM-QHCPKHFHSA-N 499.455 5.971 0 50 JKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 3105044 XLXQHXQEFIHTML-UHFFFAOYSA-N 493.025 5.485 0 50 JKAA Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(F)cc1)N(c1ccc(Br)cc1)C3=O 3612227 ZJXDHBCEMZFSJU-NRFANRHFSA-N 464.290 5.753 0 50 JKAA CCN1C(=O)C(c2ccc(O)c(C)c2)(c2ccc(O)c(C)c2)c2cc(Br)ccc21 8431586 ZWBTXMHNGNWQMY-UHFFFAOYSA-N 452.348 5.178 0 50 JKAA Cn1c2ccccc2c2cc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)Nc3cccc(F)c3)ccc21 11790454 NHUPIKNQZUDPGX-HSZRJFAPSA-N 455.533 5.352 0 50 JKAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C2Cc3ccccc3C2)CC1 11970455 GINKOQFOZUOXKA-HKBQPEDESA-N 469.673 5.021 0 50 JKAA O=C(CCc1ccccc1)NC(NCCOC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F 12376259 REJVUCIOPJEGFT-UHFFFAOYSA-N 492.504 5.131 0 50 JKAA CCOc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc12 16675749 ZWPKECKKOLZLPM-UHFFFAOYSA-N 486.637 5.334 0 50 JKAA O=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1ccccc1C(=O)N1CCOCC1 22145817 SMQYPFQTOYXWJD-UHFFFAOYSA-N 489.622 5.313 0 50 JKAA CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 101391577 FVQWKJIQANKNAA-XCUDZRBYSA-N 489.571 5.711 0 50 JKAA C[Si](C)(C)CCC[C@@H](O[P@](=O)(OCC(F)(F)F)Oc1ccccc1)C(F)(F)F 195801170 CPFLXYRTNYNIRE-LOKFHWFJSA-N 452.404 6.818 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cccs2)cc1OC 239386641 PVAVBQFUYHIDFC-JTSKRJEESA-N 461.370 6.314 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N12 245309657 DXFZWQNVFLFBHW-AQWTWLKTSA-N 482.967 5.211 0 50 JKAA Clc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC2(CC1)OCCO2 953057618 GWKQACZYRHXBFA-UHFFFAOYSA-N 461.949 6.402 0 50 JKAA COc1cc2c(cc1O)CCN(C(=O)c1ccc(OC)c(-c3ccc(C(C)(C)C)cc3)c1)[C@@H]2C 1875343460 JVSBQAACAWAXIN-GOSISDBHSA-N 459.586 6.133 0 50 JKAA CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)COc2ccccc2-c2ccccc2)nc1 1875352831 RBQPIGAYIKQVGJ-UHFFFAOYSA-N 451.526 5.038 0 50 JKAA COc1ccc(OC)c([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)c1 632256 ZJJNHZGAFXYTGY-LOSJGSFVSA-N 472.932 5.161 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc2c1CCC2 646992 KUVPRGXXBBAXFR-LRDDRELGSA-N 494.495 5.116 0 50 JKAA O=C(Nc1ccn(Cc2ccccc2F)n1)c1cccc(COc2ccc(Br)cc2)c1 653088 YMEUXFSWKMUSHU-UHFFFAOYSA-N 480.337 5.664 0 50 JKAA COc1cc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4Cl)coc3c2)cc(OC)c1OC 950756 VLZWBQXRBXTINX-UHFFFAOYSA-N 482.872 5.484 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2cccc(Cl)c2)cc1 1174436 KROJPZXTQBASMW-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 1181221 FUBBGHBJOJIKKS-UHFFFAOYSA-N 454.511 5.178 0 50 JKAA Cc1cc(C)c(C)c(Oc2coc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc3c2=O)c1 1915422 HEHRDOXMBBYXSM-UHFFFAOYSA-N 468.461 5.836 0 50 JKAA Cc1cc(C)cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)c1 2261064 JDUQEXGYMQITCZ-UHFFFAOYSA-N 496.057 5.937 0 50 JKAA COc1cccc(NC(=O)c2c(NC(=O)c3ccccc3Br)sc(C)c2C)c1 2841505 SFRNPGOMKQHDHT-UHFFFAOYSA-N 459.365 5.641 0 50 JKAA O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccccc2F)N1Cc1ccccc1Cl 2862131 AMRHOHSHZDNCBR-NRFANRHFSA-N 498.735 6.093 0 50 JKAA C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12380821 JJCWPJGSCGYDJY-QGZVFWFLSA-N 479.583 5.017 0 50 JKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)Cc1ccccc1 12383073 IKLJRQUWUPXHDZ-UHFFFAOYSA-N 459.571 5.683 0 50 JKAA CC(C)c1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 13232947 WVAMTPZWVUVVKE-PCLIKHOPSA-N 462.578 5.433 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3sccc3C)nnc2SCc2cccc(Cl)c2)c1 14971651 GJIDPILTOKNCHB-UHFFFAOYSA-N 485.078 6.224 0 50 JKAA Cc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)s1 14995489 ZSKCQMYGJVBSSO-UHFFFAOYSA-N 456.040 5.610 0 50 JKAA CC(C)CCn1cnc2sc3c(c2c1=O)CC[C@@H](N(C)Cc1nc2ccccc2s1)C3 14995756 BIBCBFKKPPKFRV-MRXNPFEDSA-N 452.649 5.103 0 50 JKAA CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1OC 16383581 FOSIJFILXFAWEK-DFBJGRDBSA-N 477.557 5.095 0 50 JKAA Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 17949498 VEGBQDIJOSNDLX-FZDFQQAASA-N 498.582 5.952 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc(C)cc3C(=O)OC)c3cc(Cl)ccc3n2)s1 20212978 WKATXOAXUAFWOI-UHFFFAOYSA-N 471.003 6.588 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(OC(F)F)cc1 20214655 OKXJORQDIYGAOL-UHFFFAOYSA-N 473.332 5.604 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C(C)(C)C)cc3)nc21 20603886 ZKTACTUZXLFQKP-UHFFFAOYSA-N 499.558 6.825 0 50 JKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1OC 25575529 PCPLHJIVDHEEQI-LOSJGSFVSA-N 472.932 5.161 0 50 JKAA CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1 25761943 LIEWIWXXWIDIFP-LJQANCHMSA-N 488.868 5.044 0 50 JKAA Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccc(Cl)cc1Cl 90485315 ZNGIXBMPSLXUOP-UHFFFAOYSA-N 469.151 7.080 0 50 JKAA in-vitro CCCCCC[C@H](CCCC)Cn1nc2c(Br)c(F)c(F)c(Br)c2n1 114463802 YUIYJUAMLBSXOQ-LBPRGKRZSA-N 481.223 7.011 0 50 JKAA FC(F)(F)c1cc(NC(=S)N[C@H]2CCCC[C@@H]2N2CCCCC2)cc(C(F)(F)F)c1 210900798 JPNIOHVSKNMMJH-IRXDYDNUSA-N 453.496 5.808 0 50 JKAA O=C1[C@H]2[C@@H](c3ccccc3)N(CN3[C@H](c4ccccc4)[C@@H]1[C@@H]3c1ccccc1)[C@H]2c1ccccc1 239306256 GQEOESVBSCGECK-FWOGBRIKSA-N 456.589 6.355 0 50 JKAA Brc1cc2c(cc1[C@@H]1Nc3ccccc3C(c3ccccc3)(c3ccccc3)O1)OCO2 253471539 UWPXZKDDUXUTAD-AREMUKBSSA-N 486.365 6.611 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 254498213 AAESRQCFYVQWHO-OWQJIZFISA-N 470.694 6.275 0 50 JKAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1 299781652 MEZSRKQXKDYNNH-GDLZYMKVSA-N 494.639 5.118 0 50 JKAA CC(=O)c1sc2nc(C)c3c(c2c1-n1cccc1)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]3c1ccccc1 1857795526 WGWRWQGYLIFKRG-ZYVVXELTSA-N 458.583 5.242 0 50 JKAA CN1CCCN(C(=O)[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2ccc(Cl)c(F)c2)c2cc(Cl)ccc21 1875347485 VSIIMEKZTDDYOD-GAJHUEQPSA-N 492.422 5.694 0 50 JKAA Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)cc1C 659249 YXVIIARBECTSCG-HKUYNNGSSA-N 493.327 6.175 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3cc(Cl)ccc3C)o1)N(C(C)=O)c1ccccc1-2 683340 RPDSVFSAFCDLIG-QHCPKHFHSA-N 478.961 5.926 0 50 JKAA CC(C)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4)cc3s2)cc1 707271 TXEHSYLDAIHYOS-UHFFFAOYSA-N 461.612 6.403 0 50 JKAA O=C(CSc1nnc(Cc2c[nH]c3ccccc23)n1Cc1ccccc1)c1c[nH]c2ccccc12 721922 YHGVDBOUQMZJIV-UHFFFAOYSA-N 477.593 5.855 0 50 JKAA COc1ccc(Cl)cc1NC(=S)Nc1c(C)nn(Cc2c(F)cccc2Cl)c1C 1119237 QPXMIAKSVHYHJR-UHFFFAOYSA-N 453.370 5.812 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3Cl)c2NC(=O)c2cccs2)cc1 1148590 XCPNHJHRUVDYJO-UHFFFAOYSA-N 494.960 5.269 0 50 JKAA O=C(Cc1cccc2ccccc12)N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl 1232983 PJULBIVGLVPJRH-IBGZPJMESA-N 484.811 5.321 0 50 JKAA COc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc(Cl)c1OCCSc1ccccc1 2824819 BMGLFTMSBQVKQH-KGENOOAVSA-N 483.948 6.003 0 50 JKAA Cc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 8426613 UPONNKFDDUBNBI-GMAHTHKFSA-N 453.767 6.653 0 50 JKAA O=C(c1ccc(F)cc1)[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 8426639 VHDZUHKSFCQLCA-LAUBAEHRSA-N 457.324 5.402 0 50 JKAA CCc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 9296387 GACVFMGJIRKWRY-UHFFFAOYSA-N 479.831 5.500 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)CCc3ccccc3)CC2)N(C)C(=O)c2ccsc2)c1 11963947 RPXXALWRECDSES-MHZLTWQESA-N 490.669 5.311 0 50 JKAA Cc1[nH]c2c(C(=O)NC[C@H](C)Oc3cccc(CN(C)Cc4ccsc4)c3)cccc2c1C 12000781 FVCFJYQHIMKEEF-SFHVURJKSA-N 461.631 5.676 0 50 JKAA O=S(=O)(c1cccs1)N(Cc1ccc(OCc2ccc(F)cc2)cc1)Cc1cccnc1 12148818 RAWJHBQEHSXOQJ-UHFFFAOYSA-N 468.575 5.252 0 50 JKAA CN(Cc1ccc(OCC[C@@H]2CCCCN2C(=O)C2CCCCC2)cc1)Cc1cccc2ncccc12 12245265 MWUQCTLNOXGFHA-NDEPHWFRSA-N 499.699 6.597 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(N4CCC([C@@H](O)c5ccccc5)CC4)CC3)cc2)c(C)c1 12453581 UXTSXQZXYVWRQT-HKBQPEDESA-N 497.683 5.970 0 50 JKAA C[C@@H](CNC(=O)/C=C/c1cccs1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 14970599 TVGPOMKLHNXAHR-ZJVMWOEPSA-N 496.076 5.321 0 50 JKAA COc1ccc(/C=C/C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc1 14983430 ASQFTSNAXNCSOR-NTEUORMPSA-N 496.582 6.093 0 50 JKAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)N[C@H](c4ccccc4)c4ccncc4)c3C3CC3)n2)o1 15066820 FQCHKTBSLMKJCM-RUZDIDTESA-N 476.540 5.023 0 50 JKAA CC1(C)C[C@]2(CCCN(Cc3nc4c(c(=O)[nH]3)C3(CCCCC3)Cc3ccccc3-4)C2)CCO1 19782240 DJNATJHMUNFNFS-NDEPHWFRSA-N 461.650 5.366 0 50 JKAA biogenic Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)nn12 22033926 HWZACLOCFBFDGG-UHFFFAOYSA-N 487.607 5.252 0 50 JKAA CCCCCCn1c(O)c(C(=O)Nc2ccc(C(=O)OCCCC)cc2)c(=O)c2ccccc21 136458767 KUMFCCBHHBXAPP-UHFFFAOYSA-N 464.562 5.497 0 50 JKAA COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@H](O)c1cccc2ccccc12 199394573 BDFILYYATTXFLA-KAYWLYCHSA-N 484.393 7.025 0 50 JKAA COc1cc(C=O)ccc1OC(Oc1ccc(C=O)cc1OC)c1cccc(Br)c1 223208774 UDBGOMICQSDEPO-UHFFFAOYSA-N 471.303 5.248 0 50 JKAA CCOC(=O)c1c(CSc2ccc(F)cc2)n(C)c2cc(Br)c(OC(C)=O)cc12 230551242 DVLNMYSTCMPCFU-UHFFFAOYSA-N 480.355 5.474 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@@H]13 239347233 MMNBJMAYQDWSIC-GLVQPWRNSA-N 489.656 5.697 0 50 JKAA biogenic CCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](Cc4ccccc4)[C@H]3C2=O)cc1 245310383 IPFLJDRUQGGQBC-OYUWMTPXSA-N 470.569 5.177 0 50 JKAA O=C1C[C@H](c2coc3ccc(Cl)cc3c2=O)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253401026 FIDJWIBDEIEMBM-QGZVFWFLSA-N 488.854 5.800 0 50 JKAA biogenic Cc1cc(OC(=O)[C@H]2CC[C@H](CNC(=O)OCc3ccccc3)CC2)c2c3c(c(=O)oc2c1)CCC3 257199419 JESYZJDSKXLIDN-XUTJKUGGSA-N 489.568 5.228 0 50 JKAA BrC1(Br)[C@@H]2C[C@@]34C[C@H]5C[C@H]5C[C@]3(C[C@H]21)C4(Br)Br 257357539 OSRTYYISXGTZKB-FKSVDQQFSA-N 489.871 5.415 0 50 JKAA CC(C)(O)c1ccccc1[C@@H](CCO)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1 1857524323 KNXODXRBRJRKDI-VWLOTQADSA-N 458.001 6.800 0 50 JKAA CS(=O)(=O)c1cc(OC(=O)c2c(F)cccc2Sc2ccc(Cl)cc2)ccc1F 1875308128 ZNYGRVYLYTWWRC-UHFFFAOYSA-N 454.903 5.392 0 50 JKAA CC(C)[C@H](NC(=O)c1cc(COc2ccc(Cl)cc2Cl)on1)c1ccc(C(F)(F)F)cc1 1875330251 UIJPNBZZBMFDNQ-FQEVSTJZSA-N 487.305 6.706 0 50 JKAA Nc1c(C(=O)N[C@@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)cnn1-c1ccccc1 2325825474 QWQTUEBCHJTFTF-QHCPKHFHSA-N 479.367 5.216 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1 634654 FXJZMMGPWMRKKG-UHFFFAOYSA-N 464.978 5.636 0 50 JKAA COc1cc(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)c(OC)cc1Cl 709174 MKOUZVJQYWVRHE-CXAGYDPISA-N 470.835 5.059 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 835299 ONRWKDCNSWOLEN-UHFFFAOYSA-N 484.621 5.495 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)C(c1ccccc1)c1ccccc1 1066751 ZTHREGRISOQGIK-UHFFFAOYSA-N 465.553 5.013 0 50 JKAA CC[C@@H](Sc1nc2ccc(NC(=O)c3ccccc3)cc2s1)C(=O)Nc1ccc(C(C)=O)cc1 1112095 KKSNQAZXUPHJIA-JOCHJYFZSA-N 489.622 6.261 0 50 JKAA O=C(NCc1ccccc1Cl)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1139605 NTJZQMCSQKFOSM-UHFFFAOYSA-N 491.012 5.666 0 50 JKAA S=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 1163525 KBQUGQKOZBTLIO-UHFFFAOYSA-N 497.580 5.795 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1 1179947 HFXYFWSBCXAQDG-UHFFFAOYSA-N 455.539 5.228 0 50 JKAA CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(NC(=O)c2ccc(F)cc2)c1 1193654 YYLUVPDRDSXAAN-UHFFFAOYSA-N 464.493 5.110 0 50 JKAA C[C@@H](NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)c1ccccc1 1200521 LWMVXSPMJNALGW-OAHLLOKOSA-N 473.579 5.066 0 50 JKAA COC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1 1606335 MAUSJTNDKNFSEU-UHFFFAOYSA-N 454.522 6.210 0 50 JKAA biogenic,in-vitro Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nc3ccccc3c2=O)cc1 2381552 DXWFEVFWKPSOTI-UHFFFAOYSA-N 451.551 5.578 0 50 JKAA COc1cccc(NC(=O)CSc2nnc(CSc3ccc(C)cc3)n2-c2cccc(C)c2)c1 2510482 GUXKAWFGTPPZBK-UHFFFAOYSA-N 490.654 5.916 0 50 JKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N(Cc1ccccc1)c1ccccc1 2768994 HBAIABGMJQRBQK-UHFFFAOYSA-N 454.480 6.181 0 50 JKAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4ccc(-n5cccn5)cc4)cc3N2)cc1 2807800 DWQNGKWSKHXZBI-GMAHTHKFSA-N 494.521 5.310 0 50 JKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(I)c1 2946762 CLBWDCRWFMGDMJ-UHFFFAOYSA-N 456.308 5.820 0 50 JKAA Cc1cccc(-n2c(-c3ccc(Br)cc3)nc3c(cnn3-c3ccccc3)c2=O)c1 2968703 PQUAVOZDTLFRAH-UHFFFAOYSA-N 457.331 5.309 0 50 JKAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 3051465 HZXHAPSITLFWFG-IBGZPJMESA-N 466.821 5.561 0 50 JKAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2scnc2C)[C@H]3c2ccc(OC)cc2)cc1 8455606 HGLNKNXKPDBIBR-QETJNMQMSA-N 473.598 5.906 0 50 JKAA aggregator Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCc3cccc(F)c3)n2n1 8609645 FFWSUFJLXKEDAD-UHFFFAOYSA-N 468.561 5.610 0 50 JKAA O=C(Cn1nnc(-c2ccccc2)n1)Nc1cc(C23CC4CC(CC(C4)C2)C3)ccc1Br 8892097 SXRAQPSRYKLTLP-UHFFFAOYSA-N 492.421 5.209 0 50 JKAA COc1ccc([C@@H]2[C@@H](C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C2CCCCC2)cc1 9776116 JENKZPZRFLLTTE-RRPNLBNLSA-N 469.585 5.651 0 50 JKAA O=C(Nc1cccc(N2CCC(NC(c3ccccc3)c3ccccc3)CC2)c1)c1cccnc1 11912809 RDWLIXRSMJPAGJ-UHFFFAOYSA-N 462.597 5.682 0 50 JKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c12 13961185 HZGHBTCNHDGMDW-UHFFFAOYSA-N 470.882 6.531 0 50 JKAA COc1cccc(C[C@H](C2CCN(CC[C@@H](C)c3ccccc3)CC2)N(C)C(=O)c2ccccn2)c1 14882342 ADYRIJXXZTVRRX-AYWVHJORSA-N 485.672 5.679 0 50 JKAA Cc1ccsc1CN1CCC(O)(c2ccc3oc(C(=O)N4CCc5ccccc5C4)cc3c2)CC1 14966499 OBLFAKVZIDNESK-UHFFFAOYSA-N 486.637 5.485 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 14992255 UFSTWAOHVLOILU-RUZDIDTESA-N 450.648 5.561 0 50 JKAA COc1ccc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@@H]3CCCO3)CC2)cc1 15005321 LWTUUYWRNNSOCN-VWLOTQADSA-N 484.710 5.518 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(-c2cccc(Cl)c2)o1 16399071 WKIAWUFINYAZIH-UHFFFAOYSA-N 475.932 5.408 0 50 JKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 19893816 FISIBNOJFJUBPJ-LADGPHEKSA-N 483.793 6.744 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3C2CCCCC2)cc1OC 25579201 XRRHYOREFVAHKP-RDPSFJRHSA-N 461.389 6.461 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 25579426 HJAMYWOWUVOODO-SQJMNOBHSA-N 450.922 5.608 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 39560074 MDZKJHQSJHYOHJ-ANJZIQFASA-N 472.710 6.204 0 50 JKAA biogenic,in-vitro CCCc1c(OCCCOc2ccc3sc(C(=O)O)c(Cl)c3c2)ccc(C(C)=O)c1O 45068876 RRCFJPDWIXOIMY-UHFFFAOYSA-N 462.951 5.962 0 50 JKAA CC(=O)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3CC[C@@H]2C1 118915798 OUVBVUVUDJWLQL-GUXREALBSA-N 472.754 7.999 0 50 JKAA COc1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1 195529472 DPGGBJAWSFEQMS-RLQIOJPXSA-N 494.638 5.115 0 50 JKAA Cc1cccc(NC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)c2)c1C 239222083 UIMWCFOZLCNVKW-FTBPSBKWSA-N 452.554 5.629 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C)cc2)cc1 245238168 FDWXFLUTNFLTAV-ZCYQVOJMSA-N 463.375 6.399 0 50 JKAA CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H](OC(=O)CCC)[C@H](NC(C)=O)[C@@]4(C)CC[C@H]32)C1 253498188 JRXLFNJQTLWQPW-HFOWXJQXSA-N 487.681 5.488 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5OC([C@@H]6C[C@H](C)CN6C(C)=O)=C(C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 253499977 SUEGNJCEKLWPFO-OBVZFQENSA-N 495.704 6.037 0 50 JKAA biogenic O=C1C[C@@H](c2cccnc2Cl)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 263588183 QDIVASKULICKTG-AWEZNQCLSA-N 454.265 5.308 0 50 JKAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc(OC)c1OC 409415413 GRBSNFVSPCVLKM-XMMPIXPASA-N 489.572 5.173 0 50 JKAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1 1857798985 INZPRLAHWGSOPL-QAPCUYQASA-N 462.764 6.587 0 50 JKAA CC1(C)CCc2nc(NC(=O)NCc3ccc(Oc4cccc(Cl)c4Cl)cc3)ncc2C1 1875330221 SKQGIXSCWBTBMM-UHFFFAOYSA-N 471.388 6.412 0 50 JKAA CN(C(=O)[C@@H]1C[C@]12CCc1cc(Br)ccc12)[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 1875346827 NNPPCWWICFODAF-GSLIJJQTSA-N 498.823 6.694 0 50 JKAA COc1cc(-n2nc(COC(C)C)nc2-c2ccc(Oc3ccc(Cl)cn3)cc2)ccc1Cl 1875347982 DNTOQOOQIKPVCA-UHFFFAOYSA-N 485.371 6.362 0 50 JKAA CC[C@H](NC(=O)Nc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1)c1cc(C)ccc1C 1875351063 JNSSXGCSSMHPCY-VWLOTQADSA-N 471.557 5.251 0 50 JKAA CC(C)(C)Cc1nc(-c2cccc(C(=O)Oc3ccc(NC(=O)OC(C)(C)C)cc3Cl)c2)no1 2325776764 WGDVRXJFNTVNPB-UHFFFAOYSA-N 485.968 6.545 0 50 JKAA O=C(c1cc(=O)c(OCc2ccc(F)cc2)co1)N1CCSc2ccc(C(F)(F)F)cc21 2325862498 WIXRXABABFNVSB-UHFFFAOYSA-N 465.424 5.129 0 50 JKAA COc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc(OC)c1OC 881711 IGTJGJJFTKDULW-UHFFFAOYSA-N 497.960 5.301 0 50 JKAA O=C(Nc1cc2c(cc1C(=O)c1ccccc1Br)OCCO2)c1ccc(Cl)cc1 910859 IUZXUOQOPIOGJK-UHFFFAOYSA-N 472.722 5.357 0 50 JKAA CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1 1080500 WJPSDRUZNJETPO-SANMLTNESA-N 452.558 5.979 0 50 JKAA COc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)c(C)c2)c1 1119339 NZQITZPLLWOFTR-UHFFFAOYSA-N 479.005 5.944 0 50 JKAA CCOc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2cccc(C)c2)cc1 1141322 QPILEQYOFRATPH-SFHVURJKSA-N 459.571 5.212 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCC[C@H]4c4cccnc4)c3n2)cc1 1423808 SIRQCMBUAUZSJK-NRFANRHFSA-N 481.478 5.186 0 50 JKAA O=C(CSc1nccc(-c2ccc(Br)cc2)n1)Nc1ccc(OC(F)F)cc1 2805538 LROTZJJRTFTRNZ-UHFFFAOYSA-N 466.307 5.238 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2)cc1 2810458 IAHMDEFSBURYFP-UHFFFAOYSA-N 481.621 6.516 0 50 JKAA Cc1ccc(OCCCCn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 2960208 QUVARRDDGXQGII-UHFFFAOYSA-N 463.375 5.994 0 50 JKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O 2988989 UBOUENQGTDVMFH-UHFFFAOYSA-N 475.035 5.345 0 50 JKAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OCC(C)C)cc1 3619509 CRXXBWGAYWANCG-PKAZHMFMSA-N 485.584 5.234 0 50 JKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(Br)cc1 3771948 DNYFXUHKORQBEF-UHFFFAOYSA-N 452.805 5.220 0 50 JKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 8455349 DTXFEEUVMGCCRQ-AFTIPQHOSA-N 482.436 7.195 0 50 JKAA Cc1cc(C(=O)Nc2ccccc2-c2nc(CNC(=O)[C@@H]3CC34CCCCC4)c(C)o2)c(C)o1 11872816 ZDEZTLJDWKJLMP-NRFANRHFSA-N 461.562 5.699 0 50 JKAA O=C(c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12)N1CCN(Cc2ccc(F)cc2)CC1 13641239 FCXOXFIRKRQWIT-UHFFFAOYSA-N 498.583 5.715 0 50 JKAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c(OC)c1 14975657 PQRGCMDELCWZMP-RUZDIDTESA-N 497.035 5.546 0 50 JKAA CN(C[C@H](O)c1ccccc1)C(=O)c1ccc(-c2ccccc2)nc1N(C)Cc1ccccc1 14995408 JNZSJQYBGAVRCY-MHZLTWQESA-N 451.570 5.191 0 50 JKAA Fc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 15224691 NYDGLAFCMVQUNK-RBBKRZOGSA-N 457.730 6.484 0 50 JKAA O=C(Nc1c(F)cc(F)cc1Br)[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 16382310 FUKUNAHVEWLARD-CQSZACIVSA-N 450.066 5.166 0 50 JKAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2c(F)ccc(C)c2F)C4)cs1 20118761 BCTNQYICMLDZEN-UKRRQHHQSA-N 486.613 5.066 0 50 JKAA Cn1c(COc2ccc(F)cc2Cl)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1 20427867 BCBWSTLMWLUGBT-UHFFFAOYSA-N 490.969 5.331 0 50 JKAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@@H]3c3ccc(C)cc3)c2n1 21150702 VUKPBAFVVGUJQE-OAQYLSRUSA-N 462.500 5.628 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1 25579431 HJAMYWOWUVOODO-BWKNWUBXSA-N 450.922 5.608 0 50 JKAA CN1CN(c2ccccc2)C2(CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O 28097110 UCICWTBCCDQNIJ-UHFFFAOYSA-N 490.598 5.264 0 50 JKAA C[C@H]1[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](C)[C@]1(O)Cc1ccccc1Cl 245309645 DOEPBBBBSKBRKS-RFHDYNGLSA-N 474.859 7.278 0 50 JKAA CC1=C[C@H](C)C[C@H](C)[C@@H](Cc2cnco2)OC(=O)C(C)=C[C@H](C)C[C@H](C)[C@@H](Cc2cnco2)OC1=O 1501055669 LAJRJVDLKYGLOO-PUUJPVTKSA-N 498.620 5.502 0 50 JKAA COc1cc(-c2nc(-c3cc(Cc4ccccc4)ccc3O)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526386 DKPCGMYSQPKLTP-UHFFFAOYSA-N 496.519 5.389 0 50 JKAA COC(=O)c1cc(S(=O)(=O)NC2CCC(c3ccc(C(C)(C)C)cc3)CC2)c(F)cc1C 1875342789 GZSKPYYGSHGJFR-UHFFFAOYSA-N 461.599 5.223 0 50 JKAA C[C@H]1Cc2cc(-c3nn(-c4ccccc4)cc3CNC(=O)c3cccc4ccccc34)ccc2O1 2050024739 DYVPRBXKXCKVST-FQEVSTJZSA-N 459.549 5.946 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)N2CCOCC2)C1 643954 VZAGVXZDTAKYPC-INIZCTEOSA-N 461.027 5.277 0 50 JKAA CCOc1c(Br)cc([C@@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)cc1OC 998599 ZAHSKALDBYQEDK-LJQANCHMSA-N 489.395 5.324 0 50 JKAA Cc1ccccc1N(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 1062135 ACADXVXQBQRSEO-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1OCc1ccccc1 1081984 FJVBERXDVCCIKD-RUZDIDTESA-N 464.562 5.026 0 50 JKAA CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 1125694 QUDZFUHRVNBILZ-UHFFFAOYSA-N 466.931 6.147 0 50 JKAA CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1 1148311 NRTVXXCJLWBRES-IBGZPJMESA-N 484.643 5.171 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)c1 1171863 XFZXLQSJBQDNPH-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA COc1ccc(-c2sc(NC(=O)c3cc(OC)c(OC)c(OC)c3)nc2-c2ccccc2)cc1 1185762 XXHHKOWQCGAVQG-UHFFFAOYSA-N 476.554 5.764 0 50 JKAA Cc1ccc(NC(=O)Oc2ccc3ccccc3c2)cc1NC(=O)Oc1ccc2ccccc2c1 1738258 OEEZVYKWUHWERE-UHFFFAOYSA-N 462.505 7.523 0 50 JKAA Cc1ccc(C(C)C)c(OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1 2079412 OHVDCSGQAURZNQ-UHFFFAOYSA-N 460.371 7.315 0 50 JKAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)Cc1ccc(Br)cc1 2107937 PYPTUBWRXUMBCJ-UHFFFAOYSA-N 484.202 5.765 0 50 JKAA Cc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)c1C 2258446 BAQRZUNVWVQASN-UHFFFAOYSA-N 496.057 5.937 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCCCCC2 2737475 MAYWFZDBXSQOKR-UHFFFAOYSA-N 478.401 6.029 0 50 JKAA Cc1nn(Cc2ccc(C(=O)Nc3ccc(Cn4cc(Br)cn4)cc3)o2)c(C)c1Cl 2749202 HDQVQSORBWPQHR-UHFFFAOYSA-N 488.773 5.054 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3n2)cc1 2770234 HJOILWQRLQJDAP-UHFFFAOYSA-N 462.378 5.614 0 50 JKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)COc4ccc(Br)cc4)c3)oc2c1 2811480 ZCCTZCSBDGNACG-UHFFFAOYSA-N 471.738 6.237 0 50 JKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccc(Br)cc23)c1 2867772 ZLNGYZROUFAXAH-UHFFFAOYSA-N 494.776 6.528 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1 2978730 YEJMKZJLRQCMMW-UHFFFAOYSA-N 453.976 5.752 0 50 JKAA c1ccc2cc3c(cc2c1)OCCOCCOc1cc2ccccc2cc1OCCOCCO3 3847083 NLXVWLVABCJVQW-UHFFFAOYSA-N 460.526 5.255 0 50 JKAA biogenic C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 4097794 FPMQKXQOBKDVHF-UBZQVJRLSA-N 474.726 5.680 0 50 JKAA in-vitro COC(=O)[C@](Nc1ccc(Oc2ccccc2)cc1)(c1cc(OC)c(O)c(OC)c1)C(F)(F)F 8846736 KYCPCWORHLUSLI-HSZRJFAPSA-N 477.435 5.244 0 50 JKAA CC[C@H]1CCCCN1C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1 11785372 QQTSJPMHCNYKPT-QFIPXVFZSA-N 494.035 5.144 0 50 JKAA COc1cccc(C[C@@H](C2CCN(Cc3ccc(OC)c(C)c3)CC2)N(C)C(=O)c2ccccn2)c1 12159891 NPJAMELBQNCYOT-NDEPHWFRSA-N 487.644 5.003 0 50 JKAA COc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)ccc1O 14987876 WCIVSGWAFQIESG-HHHXNRCGSA-N 484.640 5.341 0 50 JKAA CCOc1cc(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccco3)C3CC3)CC2)ccc1O 15001990 IQKOYIDMDABMPW-SANMLTNESA-N 488.628 5.512 0 50 JKAA COCC(=O)N1CCOc2c(O)cc(-c3cccc4c3Sc3ccccc3S4)cc2C1 15069544 GZXTZOVFVBYCTN-UHFFFAOYSA-N 451.569 5.042 0 50 JKAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(Cc2ccc(F)cc2Cl)CC1 16392198 BVMDRILACZBTFR-UHFFFAOYSA-N 495.385 5.701 0 50 JKAA O=C(Nc1nnc(-c2ccccc2I)s1)Nc1ccc(Cl)cc1Cl 17162908 UEKOCSQZXZXZHU-UHFFFAOYSA-N 491.141 5.761 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1coc3ccc(C)cc3c1=O)CC2 22023267 JLFQXIUMYFKVQF-HHHXNRCGSA-N 475.972 5.920 0 50 JKAA COc1ccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccccc2F)cc1 22033313 VZMQEIYTTNISLX-KGENOOAVSA-N 469.310 5.006 0 50 JKAA O=C(Nc1ccccc1)c1ccccc1OC[C@@H](O)CN(Cc1ccccc1)Cc1ccccc1 22170708 KKSNZSHXWQUEOV-MHZLTWQESA-N 466.581 5.381 0 50 JKAA Nn1c(Cc2cccs2)nnc1S[C@H](CC(=O)c1ccc2c(c1)CCC2)c1ccccc1 45067843 RQTPVKUYKZWPQU-HSZRJFAPSA-N 460.628 5.239 0 50 JKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)nn2)c(C)c1C 82230440 CLCPCANMTSBKCN-UHFFFAOYSA-N 466.467 5.602 0 50 JKAA CCOc1cccc2cc([C@@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc12 170614101 PMMILBHGRMASNT-FQEVSTJZSA-N 481.961 5.420 0 50 JKAA BrC1(Br)[C@@H]2C[C@@]34CCCC[C@]3(C[C@H]21)C4(Br)Br 230021599 POTPGOCQLWBNLK-KYXWUPHJSA-N 477.860 5.559 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cccc(Cl)c2)cc1OC 239433171 XHRDZEMISMVMQH-RDPSFJRHSA-N 489.786 6.906 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc3noc(-c4ccccc4)c3c2)cc1 248107748 RDPKHWZYLWAYNE-FIBWVYCGSA-N 457.533 7.046 0 50 JKAA CCCCCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 253500211 ZPYPZEQRDUNLER-WDQCTFQGSA-N 484.677 6.498 0 50 JKAA biogenic CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@H]4[C@@H](C[C@H]32)O[C@@]2(CC[C@H](C)CO2)[C@@H]4C)C1 253617648 CVKZWRTYHCDWTE-LQCCDQHXSA-N 472.666 5.544 0 50 JKAA in-vitro O=C(CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1)N1c2ccccc2Sc2ccccc21 408528146 SJWWVDJVLLRMPO-UHFFFAOYSA-N 485.421 6.700 0 50 JKAA C[C@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1cccc(SC(F)(F)F)c1 1875305956 NZSIJGXMYBHAJB-LJQANCHMSA-N 462.459 6.946 0 50 JKAA CCC[C@H](c1ccccc1)c1nc(-c2cccc(S(C)(=O)=O)c2)nn1CCC(F)(F)F 1875347979 DMJKJTIXKDYCCI-LJQANCHMSA-N 451.514 5.233 0 50 JKAA O=C(Cc1ccc(Br)cc1)N[C@@H](C(=O)OCc1ccc2ccccc2c1)c1ccccc1 2325853354 MNEIAASKQGZFQU-AREMUKBSSA-N 488.381 5.746 0 50 JKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2cnc(-c3ccc(OC)c(OC)c3)cc12 633260 MISQCJPJEHDNSH-UHFFFAOYSA-N 480.520 5.579 0 50 JKAA COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(SC)cc2)c1 635880 NOLONPAFQYONIQ-DQEYMECFSA-N 454.555 5.221 0 50 JKAA O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1ccc(Br)cc1 1058109 RJABQTKXSLGYLM-UHFFFAOYSA-N 483.366 5.567 0 50 JKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)n1 1113334 IKLGXCJMWGCQKD-UHFFFAOYSA-N 479.496 5.513 0 50 JKAA Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)o2)c1 1122191 WTBFRCKKCVYTOV-UHFFFAOYSA-N 458.754 5.648 0 50 JKAA O=C(Oc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1F 1162099 YAIWKEZCRREMTF-XQOSCOKLSA-N 489.502 5.442 0 50 JKAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3C)[C@H]2c2cccc(Cl)c2Cl)cc1OC 1444310 HIMZUEIRLSVYRT-RPBOFIJWSA-N 486.395 5.893 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCc3cccc(Cl)c3)cc12 1799057 UPMWOKLUCPLFIT-UHFFFAOYSA-N 485.761 7.271 0 50 JKAA biogenic Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)cc1C 2128640 IZZFDVBWPUBDCK-UHFFFAOYSA-N 499.356 5.705 0 50 JKAA O=C(N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1cccs1 2678225 JFQYNYKNLZHDHK-GFCCVEGCSA-N 452.112 5.959 0 50 JKAA CCOC(=O)c1c(NC(=O)C(Cl)(c2ccccc2)c2ccccc2)sc2c1CC[C@H](C)C2 2736049 FCGOYSFSPYCQCQ-KRWDZBQOSA-N 468.018 6.171 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CC[C@H](C)C2 2736353 KXVYJOHRZCKZQD-SFHVURJKSA-N 484.621 6.907 0 50 JKAA Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccccc1 2852481 IQMVRRAJROEQKL-UHFFFAOYSA-N 496.995 5.986 0 50 JKAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 2882152 ZBACPZVMZWSSHC-LJQANCHMSA-N 454.617 5.248 0 50 JKAA C[C@H](NC(=O)c1ccccc1NC(=O)CSCc1c(F)cccc1Cl)c1ccccc1 2886335 NMURMAKOXUGMQU-INIZCTEOSA-N 456.970 5.842 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3Cl)o1)Nc1ccccc1-2 2897217 MMHGMBXFPMTMAW-LJQANCHMSA-N 457.342 6.330 0 50 JKAA O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1sc2ccccc2c1Cl 2972556 UJEUTLPESRTZGK-UHFFFAOYSA-N 494.828 7.311 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1Cl 2980831 ONOZAGCHKDJSEW-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 3091914 KRCGCUCTBBLYMY-HNNXBMFYSA-N 495.657 5.170 0 50 JKAA CC[C@@](C)(Oc1ccc(C2(c3ccc(O[C@](C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O 3812946 BMOVQUBVGICXQN-KAYWLYCHSA-N 468.590 6.201 0 50 JKAA world CCCCOP(=O)(OCCCC)[C@@H](Nc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12 3877430 NLFDNRVXHTYHDB-HSZRJFAPSA-N 482.483 8.124 0 50 JKAA CCCCCc1ccc(OCCOCCNC(=O)c2ccc3ccccc3c2O)c(CCCCC)c1 4577103 QDQWXPDQUKAAIS-UHFFFAOYSA-N 491.672 6.836 0 50 JKAA CCOC(=O)c1c(N[C@@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)sc2c1CCCC2 6599780 HWWOFYBWJHBJEY-HXUWFJFHSA-N 489.852 5.650 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1 7059984 LOEIAEPMGGHYQY-DQEYMECFSA-N 472.932 5.161 0 50 JKAA CCOC(=O)c1cccc(NC(=O)CCc2c(C)nc3cc(-c4ccc(Cl)cc4)nn3c2C)c1 8598423 NAXQJIXNBXWTPI-UHFFFAOYSA-N 476.964 5.415 0 50 JKAA COc1ccc(OCCn2c([C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)nc3ccccc32)cc1 8752954 DVCCXVDPBIYPOS-SFHVURJKSA-N 495.501 5.663 0 50 JKAA CCOc1ccc2nc(SCC(=O)Nc3ccc4c(c3)c3ccccc3n4CC)sc2c1 9291078 DSIVJGUYRGIZHA-UHFFFAOYSA-N 461.612 6.554 0 50 JKAA COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1 11869052 YZJJTEWWSXEVHF-SANMLTNESA-N 466.622 5.491 0 50 JKAA Cc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)cc1 11912134 KYAIWDAPOBLMSP-NRFANRHFSA-N 461.606 5.292 0 50 JKAA O=C(Nc1cccc(N2CCC(N3CCC4(C=Cc5ccccc54)CC3)CC2)c1)c1ccncc1 11963895 XDHUDUHJWMZWIO-UHFFFAOYSA-N 464.613 5.363 0 50 JKAA COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(Cc3ccccc3C)CC2)c1 12242731 IBKOZHZQWZUQJE-UHFFFAOYSA-N 491.705 5.152 0 50 JKAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCC45CC6CC(CC(C6)C4)C5)c3N2)c1 12371559 YFWJUZHJKYULTD-CMHRMRHESA-N 488.554 5.498 0 50 JKAA COc1ccc(CN(C(=O)CCn2nc(C)cc2C)C2CCCC2)cc1OCc1cccs1 12453171 QBRVLEGQYPFAGZ-UHFFFAOYSA-N 467.635 5.511 0 50 JKAA COc1cc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cc(OC)c1O 14887477 FGKQTFBSVGHUPQ-HSZRJFAPSA-N 494.657 5.066 0 50 JKAA O=c1c(CNC(c2ccccc2)c2ccccc2)cc2cc3c(cc2n1Cc1cccc(F)c1)OCO3 14986374 AOCBBZGIRIWOLR-UHFFFAOYSA-N 492.550 5.797 0 50 JKAA COc1ccccc1C(=O)NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1 15001728 WPGITHLMJOXNDE-UHFFFAOYSA-N 454.571 5.017 0 50 JKAA C[C@@H]1CCO[P@](=O)([C@@H](Nc2ccc(Br)cc2)c2ccc(Br)cc2)O1 15635808 BOVVATZIAPROOQ-GPCNDRGHSA-N 475.117 6.341 0 50 JKAA CCOc1ccc(-c2nc(CN3CCN(Cc4cc(=O)oc5ccc(CC)cc45)CC3)c(C)o2)cc1 20213212 UAHSKCCZEBCPEO-UHFFFAOYSA-N 487.600 5.035 0 50 JKAA COC(=O)c1cc(C)sc1NC(=S)Nc1cnn(Cc2c(Cl)cccc2Cl)c1 20344912 CQICWWIDVVHNLX-UHFFFAOYSA-N 455.392 5.204 0 50 JKAA COc1ccc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1OC 20909847 GJBXKIKBIWOYPW-XMMPIXPASA-N 466.585 5.602 0 50 JKAA CCOc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1 22781294 XMARNSJFJMHYEH-OAQYLSRUSA-N 475.488 6.429 0 50 JKAA Clc1ccc(OCCN2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1 54074898 BDZWDLLQSAIQCA-UHFFFAOYSA-N 457.024 5.274 0 50 JKAA Oc1ccc2cc(C3(c4ccc5cc(O)ccc5c4)c4ccccc4-c4ccccc43)ccc2c1 91301725 DYOPVXMHYSXHNG-UHFFFAOYSA-N 450.537 7.767 0 50 JKAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@H](c1cc3ccccc3nc1N(C)C)CC(=O)O2 253411265 OKKTUJMCFCHPJB-NRFANRHFSA-N 476.532 5.824 0 50 JKAA biogenic C[C@@H]1[C@H](OC(=O)c2ccccc2)CC[C@]2(C)[C@@H]1CC[C@@H]1C[C@@H](OC(=O)c3ccccc3)CC[C@@]12C 254439141 KLWFOZGDHXPYQR-OONCXYFDSA-N 474.641 7.090 0 50 JKAA O=C(Nc1cccc(Oc2cnccn2)c1)[C@H]1CCC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1 302932074 DLHAURSSYDXGKT-LBNVMWSVSA-N 478.552 5.388 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC(=O)[C@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1 1848443564 CVKZWRTYHCDWTE-URHZMODPSA-N 472.666 5.544 0 50 JKAA COc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1OC 1857788297 ZJRNXDIVAGHETA-UHFFFAOYSA-N 477.990 5.713 0 50 JKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3[C@@H](C=C(Cl)Cl)C3(C)C)n2)cc1 1857799215 RIGXYTOANYJQJE-APWZRJJASA-N 458.345 5.942 0 50 JKAA Cc1ccc(-c2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(F)c(C)c3)no2)cc1C 1857800942 UEXXIGVYIBFWTR-UHFFFAOYSA-N 480.543 6.189 0 50 JKAA Cc1ccccc1[C@H](C)c1nc(-c2ccc(N3CCCC3)cn2)nn1[C@H](C)COc1ccccc1 1875348193 IVLIOMCPKHWGLV-PKTZIBPZSA-N 467.617 6.041 0 50 JKAA Cc1ccc(NC(=O)CS[C@@H](C)c2nc(-c3cnn(-c4cccc(Cl)c4)c3)no2)cc1 1875351676 FHRIWMNOEBJLCW-HNNXBMFYSA-N 453.955 5.317 0 50 JKAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=S)N1c1cccc2ccccc12 625213 JULXWANBQGKZAM-VPUSJEBWSA-N 494.019 6.622 0 50 JKAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)c1C 639060 TWSQWVXXPMQNDE-UHFFFAOYSA-N 461.952 5.213 0 50 JKAA COc1ccc(CC(=O)Nc2cccc3c(NC(=O)Cc4ccc(OC)cc4)cccc23)cc1 670776 OLMVXQJCEZGABC-UHFFFAOYSA-N 454.526 5.219 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)c1 990279 USPJJRXSUZAXKW-UHFFFAOYSA-N 495.988 5.200 0 50 JKAA COC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)o2)c(C)c1 1008273 GDOPBQMBNJBCNT-XKZIYDEJSA-N 490.537 5.025 0 50 JKAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C 1079591 GDPIGJWCVJSRCQ-UHFFFAOYSA-N 475.570 5.564 0 50 JKAA O=C(Nc1cccc(Br)c1)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 1163729 YZEKZSHGKAKANR-UHFFFAOYSA-N 478.327 5.112 0 50 JKAA Cc1ccccc1CNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1183955 URGGNVWFSSDODB-UHFFFAOYSA-N 496.938 5.179 0 50 JKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)c2ccccc2C1=O 1791008 XJDVALBUZLWXNS-UHFFFAOYSA-N 496.635 5.483 0 50 JKAA CCSc1nnc2c(n1)O[C@H](/C=C/c1ccc(OC)cc1)Nc1ccc(Br)cc1-2 2087024 MTGYZLFROCBOTQ-PMQIGOLDSA-N 471.380 5.266 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OCC)c(OCC)c1)N(C(C)=O)c1ccccc1-2 2094789 SWYVSLYZNNBCGW-RUZDIDTESA-N 494.617 5.672 0 50 JKAA Cc1ccc2nc(-c3cc(NC(=S)NC(=O)COc4ccccc4Cl)ccc3Cl)oc2c1 2139019 HMRAKXYALZAECL-UHFFFAOYSA-N 486.380 6.002 0 50 JKAA CCOc1ccc2nc(NC(=O)CCCC(=O)Nc3nc4ccc(OCC)cc4s3)sc2c1 2752480 TYYIWXPNDIGPLW-UHFFFAOYSA-N 484.603 5.451 0 50 JKAA Cc1sc(NC(=O)c2csc3c2CCCC3)c(C(N)=O)c1-c1ccc(Cl)cc1Cl 2769307 RACZTQIPQWUHNR-UHFFFAOYSA-N 465.427 6.322 0 50 JKAA CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCc1ccccc1 2985025 DHHPXGHCCRBKEG-UHFFFAOYSA-N 466.990 6.162 0 50 JKAA Cc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@H](c3ccc(Cl)cc3)C2)cc1 4011083 YHUWISNGOJCBTO-DEOSSOPVSA-N 464.421 7.781 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cc2cc(C3(O)CCN(C/C=C/c4ccco4)CC3)ccc2o1 12135954 GECMDXZHFBPAFP-HNQUOIGGSA-N 476.960 5.928 0 50 JKAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)/C(F)=C/c2ccccc2)CC1 12278635 VIKVEOIHFICZCB-QKJHWXITSA-N 471.576 5.014 0 50 JKAA O=C(NCc1nc2ccccc2s1)c1cc2cc(C3(O)CCN(Cc4ccco4)CC3)ccc2o1 12278840 ZFEQNUASOZXVHT-UHFFFAOYSA-N 487.581 5.049 0 50 JKAA O=C(N[C@@H]1CCCc2ccccc21)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641666 WFUDOMSETYXLBR-OAQYLSRUSA-N 451.551 6.426 0 50 JKAA O=C(Nc1ccc(F)c(F)c1)c1cc2cc(C3(O)CCN(Cc4ccco4)CC3)ccc2o1 14988927 AEZOVHNUJLSKFQ-UHFFFAOYSA-N 452.457 5.040 0 50 JKAA CCOc1c(Br)cc(/C=C/c2ccc3cccc(OC(=O)CC)c3n2)cc1OC 15016660 NHZSCKVBRFOKIV-PKNBQFBNSA-N 456.336 5.890 0 50 JKAA O=C(c1ccccc1)[C@@H](CCCC[C@H](C(=O)c1ccccc1)N1CCCCC1)N1CCCCC1 23634458 DZJVYYUUZFCXQS-VSGBNLITSA-N 460.662 6.022 0 50 JKAA Clc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccccc3)n2)cc1Cl 39959709 MVLUWSHXQAYDTN-FQEVSTJZSA-N 456.423 7.534 0 50 JKAA Cc1csc([C@H](C)N(C)C2CCN(c3ccc(NC(=O)COc4ccccc4)cc3)CC2)n1 55154933 PFEZYLQKWLWYAK-FQEVSTJZSA-N 464.635 5.131 0 50 JKAA COC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 138645077 RCNNOBSFNMPDLB-CPLUKWAASA-N 469.603 5.493 0 50 JKAA C[C@@H](CCC(=O)NCCc1ccccc1)[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 206183918 MHVKIFFTUGYXIJ-AKPNXKLDSA-N 495.748 5.752 0 50 JKAA COc1ccccc1-c1nn(CN2CC[C@@H]3CCCC[C@H]3C2)c(=S)n1-c1ccc(Cl)cc1 252445414 RYGPSBWTFCLKHW-OALUTQOASA-N 469.054 6.202 0 50 JKAA C[C@@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc([N+](=O)[O-])cc3)cc(O)c2C(=O)O1 254379994 BYUIOHLYMPLHMO-QGZVFWFLSA-N 453.491 5.361 0 50 JKAA Cc1ccc2c(C)c(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)oc2c1 1057206 CSHSGAWDLSMBDR-INIZCTEOSA-N 452.576 5.151 0 50 JKAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1 1114596 AOFSEGWBEMKPRF-HZPDHXFCSA-N 473.356 5.805 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1C1CCCC1)C1(CCCCC1)Cc1ccccc1-2 1795346 ANDPKKYBJGYHFM-UHFFFAOYSA-N 452.620 5.439 0 50 JKAA biogenic CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@@H](C)C3)cc1 2182436 BYCYLKWRGLDZOT-OAHLLOKOSA-N 480.561 5.693 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)c1ccccc1 2388457 IGLQTHADARFFLS-UHFFFAOYSA-N 451.345 5.123 0 50 JKAA Cc1c(C(=O)OC(C)C)sc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c1C(N)=O 2742148 MAWBXGKNCLPQJQ-FQEVSTJZSA-N 468.600 5.193 0 50 JKAA CCOc1cc([C@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)ccc1OCc1ccccc1 2746556 VXHXMEXSBNGPSN-VWLOTQADSA-N 486.597 6.131 0 50 JKAA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc6c(c5)CCC6)cc4)nc3c2c1C 2803138 UTVVQEAWSICPDJ-UHFFFAOYSA-N 470.554 5.169 0 50 JKAA COc1cccc(OCCOc2c(Cl)cc(/C=C3/N=C(c4ccccc4C)OC3=O)cc2OC)c1 2823822 YNZYKRVGWYSHEL-OEAKJJBVSA-N 493.943 5.468 0 50 JKAA CCOc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 2842067 FGWWKRWNAFAAKO-UHFFFAOYSA-N 493.032 5.835 0 50 JKAA O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccccn2)nc2ccc(Br)cc12 2867570 MCBLWJJCINGXEX-UHFFFAOYSA-N 462.303 5.083 0 50 JKAA CCN(C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1 2883323 QZEDMFKGXCPGOE-UHFFFAOYSA-N 463.006 5.657 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc1OC 2981987 VZULBLMEIKDXSV-UHFFFAOYSA-N 461.543 5.256 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1cccc(Br)c1 2982677 CYTGMZLOLTZURX-UHFFFAOYSA-N 452.333 5.384 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 6924969 UQVBVONTMWGJNX-SQJMNOBHSA-N 495.373 5.717 0 50 JKAA COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)N3CCCC[C@@H]3c3cccnc3)c2N1 9411131 HDENPXMMFKPITC-TUNNFDKTSA-N 485.510 5.314 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1cccc3cccnc13)CC2 11910930 XNWYYCKBGSWHPF-SXOMAYOGSA-N 483.637 5.330 0 50 JKAA COCCN(Cc1cc2cc3c(cc2nc1-c1ccc(Cl)cc1)CCC3)C(=O)c1cncs1 11912452 CULRTPNNVFHNCN-UHFFFAOYSA-N 478.017 5.789 0 50 JKAA COc1cccc(-c2nc3cc4c(cc3cc2CN(C(=O)[C@H]2CCCO2)C2CC2)CCC4)c1OC 12152140 IEQKQJUYAGNULC-AREMUKBSSA-N 472.585 5.078 0 50 JKAA O=C(c1cc(-c2ccccc2)no1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 12278582 ZEIJIBFPWZQYHE-RUZDIDTESA-N 488.609 5.846 0 50 JKAA COc1cccc(C[C@]2(CCC(=O)N[C@H](c3ccccc3)c3ccc(Cl)cc3)CCC(=O)N2)c1 12279614 KUOJFCSPSJNMDH-IZLXSDGUSA-N 477.004 5.226 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 13839728 LFWGZJJKPNJFFQ-UHFFFAOYSA-N 459.727 5.616 0 50 JKAA Cc1cccc(C)c1NC(=O)[C@H](CC(C)C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13857949 ZWDIEJDGUNYBIF-KRRUAPOPSA-N 492.619 5.549 0 50 JKAA CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]12C 31500998 SOFRKDBOODGBCL-WGPMOVRUSA-N 460.743 6.501 0 50 JKAA CCCc1c(OCCOc2ccc(Sc3ccccc3C(=O)O)cc2)ccc(C(C)=O)c1O 45068701 RLIFCMNYQBLKSP-UHFFFAOYSA-N 466.555 5.855 0 50 JKAA CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F 52509366 GPXBXXGIAQBQNI-UHFFFAOYSA-N 489.931 5.544 0 50 JKAA aggregator,biogenic,fda Fc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3cnc4ccccc4n3)C2)cc1 225509004 PHDQGXLXQPOZBH-RUZDIDTESA-N 455.562 5.037 0 50 JKAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3cccc(Cl)c3)C2)cc1OC 408525567 BSYCYPRFOMCBDN-NRFANRHFSA-N 470.978 5.206 0 50 JKAA CCc1ccc([C@H](C)N(Cc2nc(C)c(C)o2)C(=O)c2cn(-c3cccc(Cl)c3)nn2)cc1 1875340813 TWOJRPWQUFZOHO-KRWDZBQOSA-N 463.969 5.492 0 50 JKAA O=C(N=c1cc(-c2cc3ccccc3s2)[nH][nH]1)Nc1cccc(C(=O)NCc2ccccc2)c1 1875352605 MYGMHNYPXDAEEC-UHFFFAOYSA-N 467.554 5.287 0 50 JKAA O=C(NOCCOc1ccccc1)c1cc(-c2cccc(Br)c2)nc2ccccc12 2325866754 YSZPCCASMPDELT-UHFFFAOYSA-N 463.331 5.405 0 50 JKAA CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 1128374 URECVAKCQOVBAK-JPYJTQIMSA-N 454.617 5.236 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)c(C)c2)cc1 1134570 BTWYOIYDHCDQCQ-UHFFFAOYSA-N 472.614 5.604 0 50 JKAA CN(Cc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 1138092 XGFJKTTXMBLKTL-UHFFFAOYSA-N 496.938 5.213 0 50 JKAA COc1cc(NC(=O)COc2cc(C)ccc2C(C)C)ccc1NC(=O)c1ccccc1Cl 1140945 GZCKSPIXSZNHRE-UHFFFAOYSA-N 466.965 6.050 0 50 JKAA Cc1cc(C)c(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c(C)c1 1145894 HQLWIPUKMWXJTH-UHFFFAOYSA-N 477.413 5.753 0 50 JKAA CCc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 1201681 PHYAEDBVCGTUCE-UHFFFAOYSA-N 454.617 5.113 0 50 JKAA Cc1cccc2c(C(=O)OCC(=O)c3ccc(Cl)cc3)cc(-c3ccc(Br)cc3)nc12 2352610 CIPDPIJPCFLACU-UHFFFAOYSA-N 494.772 6.666 0 50 JKAA COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2704245 NHLBDNCMTFRURF-QHCPKHFHSA-N 461.901 5.214 0 50 JKAA CCCCOC(=O)c1c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)sc2c1CCCC2 2794989 XPYVVLONBLOWOJ-UHFFFAOYSA-N 474.582 6.644 0 50 JKAA COc1ccc(CN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)cc1 2859409 IMJZSMNRIKGKRL-DEOSSOPVSA-N 459.929 5.817 0 50 JKAA O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1ccccc1Br 2972381 UHFYBHBHCZAVPJ-UHFFFAOYSA-N 483.190 6.205 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccccc1Br 2979882 KWBBIJZJAMIDJP-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCOc1ccccc1C 2991056 ZKLYNKYXHXFJLS-JWGURIENSA-N 477.944 5.849 0 50 JKAA CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c2ccc([C@@]3(C)CC(C)(C)Nc4ccccc43)cc21 3121724 UBXUGGWPMIHLFN-WJOKGBTCSA-N 468.616 7.568 0 50 JKAA O=C(Nc1ccc(Cc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)cc1)C(Cl)(Cl)Cl 3129775 MLNPDJDHIJDQLG-UHFFFAOYSA-N 489.013 5.895 0 50 JKAA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1 3664650 RTXMPERQXKVRKG-UHFFFAOYSA-N 480.586 5.658 0 50 JKAA O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1)NCc1ccccc1 8444683 PZTODBIRXDLBRK-UHFFFAOYSA-N 458.631 5.144 0 50 JKAA O=C(CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)N[C@H](c1ccccc1)c1ccc(Cl)cc1 11782323 GVSAFYKBFVADRE-KAYWLYCHSA-N 464.968 5.356 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1cc3ccccc3s1)CC2 12191617 LFNZMBMSQMBNLO-FTJBHMTQSA-N 472.610 5.528 0 50 JKAA CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@@](C)(CNC(=O)c3ccccc3-c3ccccc3)[C@H]1CC2 13858031 ZNZBVPWKVSFDBC-JXFVGPSASA-N 465.681 7.917 0 50 JKAA O=C(c1cccc(-c2cccc(F)c2)c1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 14985444 ZVIKNKFHFWSFPA-DEOSSOPVSA-N 496.582 6.146 0 50 JKAA CSc1ccc(C[C@@]2(CCC(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)CCC(=O)N2)cc1 14990099 NMCNDPRWGVQXGA-SANMLTNESA-N 487.065 5.103 0 50 JKAA CN(C)c1nc2cc(F)ccc2cc1CN(Cc1ccco1)C(=O)c1ccc(N2CCCC2=O)cc1 15008134 YHMJCZKLYDRLHM-UHFFFAOYSA-N 486.547 5.002 0 50 JKAA Cc1cc(OCCOc2c(Cl)cc(Cl)cc2/C=C2\SC(=O)NC2=O)ccc1Cl 15800346 IYMVEWATWQBBAH-PXNMLYILSA-N 458.750 5.737 0 50 JKAA CCc1ccc(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3cc(C)ccc3n2)cc1 20212656 IEIHOPVZAAIUQU-UHFFFAOYSA-N 463.625 6.167 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc(-c3ccccn3)nc12 20295511 BYWZBGSWOQXGAB-UHFFFAOYSA-N 477.395 5.874 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccc(Cl)c2)cc1OC 25579379 XHRDZEMISMVMQH-GBXCKJPGSA-N 489.786 6.906 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(Br)c2)cc1 25582487 WUPTVYJAUFZUSN-WIOPSUGQSA-N 479.374 6.099 0 50 JKAA Cc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3cc(Cl)ccc3O)cs2)cc1 39959727 KONVGIYEPXIAJF-FQEVSTJZSA-N 452.004 6.895 0 50 JKAA CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1 498035587 MIJYXULNPSFWEK-LBSDNIASSA-N 456.711 7.234 0 50 JKAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 1775965244 XXXLBLFLAZWHFT-SVBPBHIXSA-N 467.569 5.367 0 50 JKAA O=C(Nc1cccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1)c1cc(O)nc2ccccc12 1875256893 NCODNVCSGWMBPA-LJQANCHMSA-N 491.551 5.089 0 50 JKAA O=C(NCc1ccc2nsnc2c1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302142 BKRIUGUWNFQOFC-HSZRJFAPSA-N 490.460 5.196 0 50 JKAA CC(C)CC(CC(C)C)C(=O)N[C@@H]1CC[C@H]2CCN(c3cc(C4CC4)nc(C4CC4)n3)[C@H]1C2 1875336622 IGRDVIAIYXDCMJ-CYSDGLOUSA-N 452.687 5.803 0 50 JKAA CCCCC1CCC(C(=O)N2CCC([C@H]3CCCN3c3cc(CC4CC4)ncn3)CC2)CC1 1875336906 OYQBJTPGVZQYGF-XAZLJPHMSA-N 452.687 5.633 0 50 JKAA O=C(COC(=O)CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1cc(Cl)ccc1F 1875346398 CMMRZGZIBRIWIY-UHFFFAOYSA-N 499.369 6.250 0 50 JKAA CN(C(=O)CCc1ccc(-c2cccc(O)c2F)cc1C(F)(F)F)[C@@H]1C[C@H]1c1ccccc1 2325900120 LRJGZFNLWYLDKX-RBBKRZOGSA-N 457.467 6.164 0 50 JKAA COc1cc(OC)cc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)o2)c1 781926 NEQNSJWQEJASFO-UHFFFAOYSA-N 477.567 5.675 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)c(Cl)c3N2)cc1OC 867137 IQNYMUJQFOUBOU-PBHICJAKSA-N 496.873 5.172 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cc2ccccc2o1 1065333 PFTNAVXQRWEWPU-UHFFFAOYSA-N 459.933 5.301 0 50 JKAA aggregator COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3C)[C@H]2c2ccccc2Cl)cc1OC 1080601 MEGMIXKCNCRCHB-JWQCQUIFSA-N 451.950 5.239 0 50 JKAA Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c(Cl)c1 1108442 WDLUTJIFIVDGIY-UHFFFAOYSA-N 484.412 5.984 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 1116921 CCLOWHSPOLDXCS-LLVKDONJSA-N 462.720 6.256 0 50 JKAA CC[C@]1(C(=O)c2ccc(Br)cc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)OC 1143410 ZXPTXUOWQDMNMS-NIJXNBFTSA-N 479.326 5.057 0 50 JKAA CCc1ccc(C(=O)C[C@@]2(C)C(=O)O[C@@H](c3ccc(Br)cc3)C(C)(C)C2=O)cc1 1147084 BVIRUZCSUXQSMQ-GBXCKJPGSA-N 457.364 5.484 0 50 JKAA CC1(C)Cc2nc3sc4c(SCC(=O)c5ccc(Cl)cc5)ncnc4c3cc2CO1 1149738 YRKOEJFKPBAZRV-UHFFFAOYSA-N 455.992 5.719 0 50 JKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c2ccccc2)cc1 1165263 UVQNHVOSWIYPKZ-MHZLTWQESA-N 475.500 5.577 0 50 JKAA CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1 2221173 ZNMVQQYALHZLNR-OAHLLOKOSA-N 494.016 6.761 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(Cc2cccc(Br)c2)s1 2335528 LJNBYXSVCUZSFQ-UHFFFAOYSA-N 458.168 5.842 0 50 JKAA CCOc1ccccc1-c1cc(C(=O)Nc2ccccc2C(=O)c2ccccc2)c2ccccc2n1 2759970 VNZYOERXKMMTJF-UHFFFAOYSA-N 472.544 6.784 0 50 JKAA O=C(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1cc(-c2ccc(Cl)cc2Cl)on1 2799533 WVQMOLBFHQANHB-UHFFFAOYSA-N 483.142 5.847 0 50 JKAA CC1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2)CC1 2846889 JYLLSXCMLZYDKS-UHFFFAOYSA-N 454.739 5.433 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1 2853890 YCOCBEPDLJZMNP-UHFFFAOYSA-N 477.413 5.698 0 50 JKAA CCOC(=O)c1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(SC)cc2)cc1 2871506 CVONQMCPGFTMQD-HSZRJFAPSA-N 471.534 5.441 0 50 JKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2-c2ccccc2)ccc1Cl 2881004 JAXOJMNNMNTKDZ-UHFFFAOYSA-N 476.985 6.369 0 50 JKAA aggregator CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nnc(N)s1 2962134 WBCHJJDXIOSRMG-UHFFFAOYSA-N 482.703 5.412 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)cc1 2982030 ZYCLXHNPZXHOGZ-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1 3006645 VYMILMYEENZHAR-QHCPKHFHSA-N 467.949 5.184 0 50 JKAA in-vitro CC(C)(C)OC(=O)N1CCC(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC1 4284225 JVDSTYGNXVJVKL-XMMPIXPASA-N 494.588 5.016 0 50 JKAA COc1ccc([C@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCCCC2)cc1 8613383 KQSUABYXRZXKAW-NRFANRHFSA-N 471.395 5.469 0 50 JKAA CN(Cc1nc(-c2ccccc2)cs1)C(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11783117 WYQXGMLQKOLACQ-GDLZYMKVSA-N 483.637 5.593 0 50 JKAA COc1ccc(C(=O)CCC(=O)N2CCC[C@@H](c3nc(C)ncc3-c3cccc(C)c3)C2)cc1 12150224 AVDKYRZRIMJJEO-HSZRJFAPSA-N 457.574 5.138 0 50 JKAA COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)NCCc1ccccc1 12383197 VQRWPJPIDUPKMY-WLTMPEDNSA-N 476.661 5.127 0 50 JKAA O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 13126192 RCWKUKFWULFZOY-MFKUBSTISA-N 496.494 5.349 0 50 JKAA COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2c3c(C)cc(C(F)(F)F)nc3nn12 13645502 ONAYTNXYTQSPQU-UHFFFAOYSA-N 455.223 5.365 0 50 JKAA COc1ccc(Cn2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccccc32)cc1 15231417 BDNGTMFFCBQGQL-UHFFFAOYSA-N 471.504 5.843 0 50 JKAA CC[C@H](C)c1ccc(OCCOc2ccc(Br)cc2/C=C2\SC(=O)NC2=O)cc1 15856513 JJDOOPFMCZZJOK-DABDWFRDSA-N 476.392 5.744 0 50 JKAA Cc1cc/c(=N\C(=O)c2cc3c(s2)CCCCC3)n(C(=O)c2cc3c(s2)CCCCC3)c1 20356910 UCUUATMRMHKOFU-SOYKGTTHSA-N 464.656 5.887 0 50 JKAA COC(=O)c1c(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 20395050 XASCAWRZQVFJSP-RTBURBONSA-N 455.576 5.513 0 50 JKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3cc(OC)ccc3OC)cs2)cc1 28065039 SHLHHPQIMZDSNW-QFIPXVFZSA-N 477.611 6.253 0 50 JKAA COc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccc(OCCCCCCN(C)C)cc2)cc1 95918089 RTSQZEKTCMPYEV-ZQHSETAFSA-N 474.601 6.389 0 50 JKAA O=C(C1[C@H]2CCCC[C@H]12)N(CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2CCCC[C@H]21)Cc1ccccc1 239302821 FPJXCYROJGCBAX-RKBVRRORSA-N 484.684 5.916 0 50 JKAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@]3(c3ccccc3)C2=O)cc1 239338968 LMVBGQWMUPPPGU-XHWIWGEHSA-N 490.559 5.458 0 50 JKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 253530024 UVZUFUGNHDDLRQ-UNNRUXPVSA-N 490.772 9.253 0 50 JKAA O=C1C[C@@H](c2ccccc2OCc2ccccn2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415335 BAQBFKYFDIIAGE-DEOSSOPVSA-N 477.539 6.277 0 50 JKAA O=C(O)[C@H]1CS[C@@H](c2ccc(Cl)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241111 XVEZWZLMMJTQKY-NQIIRXRSSA-N 471.987 5.851 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3cccc(OC(F)F)c3)C2=C1O 888090438 ZBPPJOSHWOJZQN-QFIPXVFZSA-N 465.500 5.748 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(-c3nnc(NC(=O)[C@@H]4C[C@@H]4c4cc(C)cc(C)c4)s3)o2)cc1 1857800411 ARXPGKYDACIGFS-NHCUHLMSSA-N 487.581 6.001 0 50 JKAA C[C@@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2 1875343903 XXWKAUBGJQFAIS-NRFANRHFSA-N 473.461 5.423 0 50 JKAA C[C@@H](NC(=O)C[C@H]1CCc2sccc2C1=O)c1ccc(Br)cc1Br 2325824083 ONCCULGMNDTEOF-GHMZBOCLSA-N 471.214 5.286 0 50 JKAA C[C@@](N)(C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1)c1cccc(Br)c1 2325861253 KMAADYLEIPHDMM-IBGZPJMESA-N 495.240 5.072 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 648179 YUJCWCPJZGIHDN-RDJZCZTQSA-N 499.718 6.212 0 50 JKAA Cc1c(C(=O)Nc2ccc(CN3CCCCC3)cc2)c(-c2ccccc2)nn1-c1ccccc1 653592 PJFIJMVFVUTOTO-UHFFFAOYSA-N 450.586 6.086 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2cc(Cl)ccc2C)cc1 1117389 RSJSSTRSZAPFRP-UHFFFAOYSA-N 464.921 5.069 0 50 JKAA O=C(Nc1ccc(I)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 1167168 DRGIVMSLHAEXOG-UHFFFAOYSA-N 458.082 6.110 0 50 JKAA CCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 2088416 VESPCTGNIQBIRA-VXGBXAGGSA-N 465.701 5.099 0 50 JKAA CCOc1ccc(CC(=O)Nc2c(C(=O)c3ccc(C)cc3)oc3ccccc23)cc1OCC 2192340 NITIUYGRTKLWQW-UHFFFAOYSA-N 457.526 5.951 0 50 JKAA Cc1ccc(C)c(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2ccccc2)c1 2507722 JRFSSEMWUYCBPL-UHFFFAOYSA-N 456.615 6.085 0 50 JKAA C[C@@H](NC(=O)c1ccccc1NC(=O)CSCc1ccccc1Br)c1ccccc1 2838172 JDHFOJJLBYEJQK-QGZVFWFLSA-N 483.431 5.812 0 50 JKAA O=C(CSc1nnc(CCc2ccccc2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 2843064 HNIKJAFCJSHCLH-UHFFFAOYSA-N 482.531 5.802 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)C3=O 2861996 PPKGXBBTIDGERU-QHCPKHFHSA-N 464.348 6.462 0 50 JKAA Brc1ccc(-c2nc(-c3c[nH]c4ccccc34)[nH]c2-c2ccccc2Br)cc1 2901649 RQEBXVUAXNIDSD-UHFFFAOYSA-N 493.202 7.417 0 50 JKAA Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12 3048527 LKAFLBWXZBSALT-UHFFFAOYSA-N 494.535 5.966 0 50 JKAA CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccc(C)cc4)CCC[C@@H]3[C@@H]2c2ccc(C)cc2)n1 8454932 FWGMVVWNDFIOIP-VGAOLJDLSA-N 473.020 6.610 0 50 JKAA COc1ccc(Cc2nc3ccccc3n2C2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)cc1 11881272 UWFGMQNWSOYTEX-UHFFFAOYSA-N 491.595 5.503 0 50 JKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cnn(Cc4cccc5ccccc45)c3)sc21 20616039 BARPUALHTHGXEP-UHFFFAOYSA-N 455.465 5.304 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(F)c(Br)c1)CC2 22023198 MOYZEADXKRXNEC-DEOSSOPVSA-N 490.800 6.407 0 50 JKAA CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1 116137154 ROVJXOIFCPQYAD-UHFFFAOYSA-N 488.636 5.494 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 245224316 UVZUFUGNHDDLRQ-NQUQORFASA-N 490.772 9.253 0 50 JKAA biogenic Cc1ccccc1-c1csc2c(O)nc(N3CCC[C@H](C(=O)N[C@H]4CCCC[C@H]4C)C3)nc12 253496383 YOTUHFMMCNRKFC-LQWHRVPQSA-N 464.635 5.284 0 50 JKAA CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 257350071 UOLJGJFAVGOXAH-YZJDPUFPSA-N 458.771 8.676 0 50 JKAA Cc1cccn2cc(-c3nc(-c4ccnc(-n5cncn5)c4)nn3[C@@H]3[C@@H](C)CCC[C@H]3C)cc12 1875347174 JSNSRSXCSZVOKZ-HROJSSOGSA-N 452.566 5.146 0 50 JKAA C[C@@H](c1ccccc1)n1nc(Cc2ccccc2F)nc1-c1cnc2c(c1)c(C(F)(F)F)nn2C 1875348866 FMLIWRBFOXHKQA-HNNXBMFYSA-N 480.469 5.585 0 50 JKAA C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)NCc1cccc(Cn2ccnc2)c1 2325699995 XLIGVQBHDBGWHK-OAQYLSRUSA-N 464.573 5.173 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1SCc1ccc(F)cc1 1084485 CZLZXSYEZCZKLX-UHFFFAOYSA-N 470.591 5.155 0 50 JKAA COc1ccc(NC(=O)CCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 1100406 ALJUUUAPSYUQBJ-UHFFFAOYSA-N 491.638 5.456 0 50 JKAA O=C1N(Cc2ccccc2Cl)c2ccc(Br)cc2[C@]1(O)c1c[nH]c2ccccc12 1108546 VBOLCGZODYWSOB-QHCPKHFHSA-N 467.750 5.367 0 50 JKAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 1125992 IJMJIAZYUCMHOW-UHFFFAOYSA-N 459.571 5.231 0 50 JKAA O=c1c(-c2cnn(-c3ccccc3)c2)coc2cc(OCc3cnn(-c4ccccc4)c3)ccc12 1139156 GUTBNLWGYFYKDZ-UHFFFAOYSA-N 460.493 5.410 0 50 JKAA CCC(=O)Nc1ccccc1Oc1c(F)c(F)c(Oc2ccccc2NC(=O)CC)c(F)c1F 1162534 YZDKKDCOEMQWEJ-UHFFFAOYSA-N 476.426 6.525 0 50 JKAA O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)NCc1ccccc1 1186626 DCOKBEYQHWAGFU-UHFFFAOYSA-N 468.003 5.611 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c(C(=O)OC)c1C 1218592 NOAXUGOBBJTXTH-QFIPXVFZSA-N 496.654 5.797 0 50 JKAA O=C(Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1 1232054 CMLVBQMESSKZIE-UHFFFAOYSA-N 468.353 5.706 0 50 JKAA Clc1ccc(Oc2ncnc3scc(-c4ccc(Br)cc4)c23)c(Cl)c1 1801746 VDFRAYKCZBIALE-UHFFFAOYSA-N 452.160 7.220 0 50 JKAA COc1ccc(-n2c(SCc3ccc(C(=O)O)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 1804762 TWUHBIHMYOADRI-UHFFFAOYSA-N 478.595 5.325 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c2ccccc2)cc1 1850612 LNPNKSXPIIMVBQ-HHHXNRCGSA-N 474.516 6.493 0 50 JKAA Cc1cccc(-n2c(SCc3ccc4c(c3)OCO4)nc3sc4c(c3c2=O)CC(C)(C)OC4)c1 2316601 VJGBSBSNEPDIKP-UHFFFAOYSA-N 492.622 5.628 0 50 JKAA COc1cccc(C2=N/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)C(=O)O2)c1 2821582 FBDQQTMVTKILMW-LPYMAVHISA-N 464.315 5.381 0 50 JKAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 2979395 XPOICRRELHZKIS-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl 4543115 HXZSVIVGZJULFH-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA O[C@H](CSc1nnc(-c2ccccc2)n1C1CCCCC1)Cn1c2ccccc2c2ccccc21 9186712 BLMZJJYONBSCEM-QHCPKHFHSA-N 482.653 6.711 0 50 JKAA CC(C)c1ccc(OCC(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 9669090 AVPFMCDZNFSGAD-UHFFFAOYSA-N 492.019 5.443 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc3cccnc23)CC1 11963703 RBXHEIOLQQXKAW-HHHXNRCGSA-N 487.644 6.031 0 50 JKAA COc1cccc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C2CCCC2)c1OC 11976628 PBSWGHYUJVCMPK-UHFFFAOYSA-N 465.615 5.972 0 50 JKAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccc(Cl)cc2)C4)cs1 12325767 PMESEOCENSKGEG-RDTXWAMCSA-N 485.078 5.175 0 50 JKAA COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1 14162107 QZQKJDVOSZYTAQ-UHFFFAOYSA-N 490.972 5.376 0 50 JKAA O=C(N[C@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 19913006 ZWAFBAGOQKQLJM-NRFANRHFSA-N 451.756 5.882 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(F)c(F)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12 137957344 XFWGDLZHPZWKHE-ISJGIBHGSA-N 456.448 5.169 0 50 JKAA O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)[C@@H]1CC(=O)N(c2ccc(N3CCCC3)cc2)C1 170492791 GQFWGZVNZXHIEM-JOCHJYFZSA-N 482.609 5.555 0 50 JKAA C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 245310330 IETFRRRDVIJBEB-XTCWOQMQSA-N 468.026 5.147 0 50 JKAA O=C(O)[C@H]1CS[C@H](c2ccc(Cl)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241113 XVEZWZLMMJTQKY-WIYYLYMNSA-N 471.987 5.851 0 50 JKAA COc1ccc([C@H]2[C@@H](c3nc(Cc4cccnc4)no3)CCC(=O)N2c2ccc(C)cc2)cc1 904678661 RMLLRFQWULAHPH-OZXSUGGESA-N 454.530 5.024 0 50 JKAA COC(=O)c1c(C)[nH]c(-c2ccccc2)c1[C@H]1C(=O)N2c3c(cc(OC)cc31)C(C)=CC2(C)C 1848442449 QFHZHZBSEMRSPZ-QFIPXVFZSA-N 456.542 5.459 0 50 JKAA Cc1sc2nc(C)n(NC(=O)c3ccc(COc4ccccc4Br)cc3)c(=O)c2c1C 650995 JJDCCYLKPGNTRA-UHFFFAOYSA-N 498.402 5.109 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 989773 CSNXSQPZKSLHON-UHFFFAOYSA-N 456.727 5.663 0 50 JKAA COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2cccs2)cc1OC 1060289 XINMGBHRFIRQAL-UHFFFAOYSA-N 464.543 5.174 0 50 JKAA biogenic COc1ccc(-c2noc(CN(C(=O)c3c(-c4ccccc4Cl)noc3C)C(C)C)n2)cc1 1071008 UJLOUEOGBBPIRQ-UHFFFAOYSA-N 466.925 5.413 0 50 JKAA Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2sc3ccccc3c2Cl)cc1 1128169 ZWWWIJFYMAJIFB-UHFFFAOYSA-N 460.942 7.114 0 50 JKAA C[C@@H]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)C1 1824674 YIEHFFZHFMIXEJ-OAHLLOKOSA-N 481.042 6.200 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CC[C@H](C)C4)c3ccccc3n2)s1 2112185 YNXUUGHGTDSDIC-HNNXBMFYSA-N 490.650 6.751 0 50 JKAA COc1ccc(C(=O)CSc2nnc(-c3sc4ccccc4c3Cl)n2-c2ccccc2)cc1 2354300 JESXQNXMCMMEGK-UHFFFAOYSA-N 492.025 6.786 0 50 JKAA O=C(O)C[C@H](Cc1ccccc1Br)NC(=O)OCC1c2ccccc2-c2ccccc21 2506648 WLVUAXHMNMNOKU-KRWDZBQOSA-N 480.358 5.374 0 50 JKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cccc(Br)c1 2850131 TWTFFUPWBNTNBW-UHFFFAOYSA-N 460.349 5.615 0 50 JKAA Fc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1c1ccc(Br)cc1 4012752 AOIJEDOGDMXAHA-OAQYLSRUSA-N 474.171 6.706 0 50 JKAA CN1CCc2c1nc1ccccc1c2NC(=O)CSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 6212088 QBFNPPUMSMHDLV-UHFFFAOYSA-N 477.674 6.259 0 50 JKAA Cc1ccc(COc2ccc(Br)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 8442157 JIAUNDCAVWMITD-LPYMAVHISA-N 477.383 5.107 0 50 JKAA O=C(Cc1ccccc1)N[C@@H]1c2ccccc2C2(CCN(Cc3ccccc3-c3ccco3)CC2)[C@H]1O 11787533 CXUJPSFHGWQSST-JSOSNVBQSA-N 492.619 5.255 0 50 JKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 12381187 FWOUUAZDNWUOSW-UHFFFAOYSA-N 452.963 6.421 0 50 JKAA Fc1cccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)c1 14886233 FCEVJVITBPIFLO-DEOSSOPVSA-N 466.626 5.116 0 50 JKAA Cc1nc(NCc2cccn2-c2nccs2)sc1-c1ccn(Cc2cccc(F)c2)n1 14986012 IUNKNTXBLXVOQT-UHFFFAOYSA-N 450.568 5.362 0 50 JKAA COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 15010106 IWXPCBSANHRWFG-QRVIBDJDSA-N 493.512 5.348 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3cccc(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 19879174 PMVSSQNLSLBTDR-UHFFFAOYSA-N 470.381 6.225 0 50 JKAA O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 61721406 KZMSPSPKVISERE-UHFFFAOYSA-N 463.990 5.378 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1c(Cl)cccc1Cl 136639292 XAWGCHOHQDTCLG-QKNQBKEWSA-N 457.288 5.184 0 50 JKAA COc1cccc2cc([C@H]3CC(c4ccc(Cl)cc4)=NN3C(=O)CCCC(=O)O)c(Cl)nc12 170612592 IPHQZOIGCHKTCX-LJQANCHMSA-N 486.355 5.483 0 50 JKAA Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1 223922861 DXYIOARJXVTYJW-LJAQVGFWSA-N 498.602 5.707 0 50 JKAA in-vitro CCCCN1C(=O)CC[C@H](C(=O)N[C@H]2CCSc3ccccc32)[C@@H]1c1ccc(OC)cc1 229549073 JQRIEIGPRHQBJI-HWBMXIPRSA-N 452.620 5.128 0 50 JKAA CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1ccccc1 242649223 RWWVOGSPOIIBIY-UFPGJGBJSA-N 494.016 5.538 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC=C(Cc5ccccc5)C[C@]4(C)[C@@H]3CC[C@@]12C 257350556 YLFXVZMWSUYSKE-HUANITQHSA-N 460.790 9.887 0 50 JKAA Fc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccccc5OCc5ccccc5)no4)c3CO2)cc1 263618518 UDXBSOKLCKXKOA-XMMPIXPASA-N 468.488 5.590 0 50 JKAA Cc1ccc([C@@H]2SC[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1 725241120 YCXPLSPPFIZWFZ-DQEYMECFSA-N 459.567 5.753 0 50 JKAA O=C(Cc1csc(-c2ccc(F)cc2)n1)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942365 FALRQFCOSLKNFP-QFIPXVFZSA-N 485.584 5.048 0 50 JKAA Cc1cc(Oc2ccc([C@H]3Nc4ccccc4C(=O)N3C[C@H]3CCCO3)c(Cl)c2)ccc1F 1776003504 UVTAEQQQXQOBTH-CLOONOSVSA-N 466.940 6.325 0 50 JKAA CCCC1CCC(c2ccc(OC(=O)[C@H]3CC[C@@H]([C@H]4CC[C@H](CCC)CC4)CC3)cc2)CC1 1857777594 OJUPRLOTNSQRBL-PZVNZGKESA-N 452.723 9.079 0 50 JKAA Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=S)N23)cc1 625298 XKUBBMHZYLUCQQ-VWNXMTODSA-N 457.986 5.778 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(OC)c(OC)c2)n2cnc(-c3cccc4ccccc34)cc12 633164 OAMLCHUXAHHHJU-UHFFFAOYSA-N 480.520 5.579 0 50 JKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1sc2ccccc2c1Cl 648220 BFPQZJBFQHUKLG-UHFFFAOYSA-N 464.805 6.975 0 50 JKAA aggregator COc1ccc(NC(=O)c2sc3nc(C(F)(F)F)c4c(c3c2N)CCCC4)cc1OC 667212 SQBYHGJMURSVJG-UHFFFAOYSA-N 451.470 5.046 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2ccc(C)cc2C)c1C 863512 DKOCEMDMFCHSBG-UHFFFAOYSA-N 466.559 5.120 0 50 JKAA COc1ccc(C)cc1NC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 955520 NNYPVOPPFGUBOM-UHFFFAOYSA-N 458.436 5.292 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)CCC5)c3N2)cc1OC 1068078 GLJCAUULMCIKRG-KNQAVFIVSA-N 486.494 5.302 0 50 JKAA COc1cc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc(OC)c1OC 1158006 OBTSVGVVYXQSLH-UHFFFAOYSA-N 456.857 5.565 0 50 JKAA O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@H]1Sc1ccccn1)c1ccc(Cl)cc1 1170784 IDKKALMRHLQXGQ-XZOQPEGZSA-N 452.988 5.755 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2-c2ccc(Cl)cc2)cc1 1306932 UFWNAUDEVGWUFH-UHFFFAOYSA-N 495.004 5.644 0 50 JKAA O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)C1CCCCC1 1770985 FWMGKXLSWHRFJI-UHFFFAOYSA-N 450.840 6.618 0 50 JKAA biogenic CC(C)(C)SC[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 1819020 PLATWQHIHRSRIB-AWEZNQCLSA-N 471.258 6.212 0 50 JKAA O[C@H](CNc1ccc(Br)cc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 1836971 NDSIFUBZUKXXRP-QGZVFWFLSA-N 464.190 6.337 0 50 JKAA CCc1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 2507017 VLRPZERZDUCPNV-UHFFFAOYSA-N 494.418 5.385 0 50 JKAA CC(C)OCCCNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 2749438 WISSXWIYHKQKPE-UHFFFAOYSA-N 461.787 5.863 0 50 JKAA CC(C)NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 2758177 ZELMAQJCGJNCNR-NWDGAFQWSA-N 465.701 5.098 0 50 JKAA COc1c(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc2ccccc2c1Br 2881334 HCHYYRKSDRMZIK-UHFFFAOYSA-N 473.392 5.293 0 50 JKAA O=C1S/C(=C/c2ccccc2)C(=O)N1CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 2957110 CDCZTBOEBHFNHN-CIAFOILYSA-N 478.982 6.206 0 50 JKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc5ccccc5c4)c3)nc2c1 2996783 TXQUOGGFEATUFO-UHFFFAOYSA-N 471.969 6.737 0 50 JKAA CC[C@](C)(Oc1ccc(C2(c3ccc(O[C@@](C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O 3872097 BMOVQUBVGICXQN-SVBPBHIXSA-N 468.590 6.201 0 50 JKAA world O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1CCc1nc(-c2ccccc2)cs1 11784441 ADMWNPJKQABWEQ-OAQYLSRUSA-N 473.564 5.542 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C)cc2)cc1OC 12321034 APCLAOYBMPAYNH-PXDATVDWSA-N 469.368 6.561 0 50 JKAA CC(C)(C)c1cc(-n2c(-c3cc(Cl)ccc3O)nc3cc(Cl)ccc32)cc(C(C)(C)C)c1O 12381552 YURYHGXOPFVCRB-UHFFFAOYSA-N 483.439 8.006 0 50 JKAA CCCC[C@H](C(=O)Nc1ccccc1OC)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13424640 KTPTYAVHLUXAIO-HMMMWSBNSA-N 494.591 5.085 0 50 JKAA O=C(Cc1ccccc1)Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13845416 FBXZSYFFKOZGNW-QYVRTBTHSA-N 485.539 5.231 0 50 JKAA CCOc1cc(/C=C2\Sc3nnc(C(F)F)n3N=C2C)ccc1OCc1cccc(Cl)c1 13958449 NNXYCPNGIWREFV-ODLFYWEKSA-N 476.936 6.218 0 50 JKAA CC(C)(C)Oc1ccc(C[C@@H](CCC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 14632603 AJWCIRXNJMVOMI-OAQYLSRUSA-N 487.596 6.179 0 50 JKAA CCOc1cc(/C=C/c2ccc3cccc(OC(=O)CC)c3n2)cc(Br)c1OC 15016679 QHCHEHNRWQEEGR-PKNBQFBNSA-N 456.336 5.890 0 50 JKAA COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)cc3)nc(-c3ccc(OC)cc3)n2)cc1 16192840 MEBBRWOHAIXADB-QGVJZHQLSA-N 450.538 6.510 0 50 JKAA Cc1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1Br 16282204 YRDFJWOSAUBTBO-UHFFFAOYSA-N 493.810 5.488 0 50 JKAA O=C(C[C@H]1c2ccccc2Sc2ccc(Cl)cc21)Nc1cccc(C(=O)N2CCOCC2)c1 16381733 LMZZIQRHSDSVAF-NRFANRHFSA-N 479.001 5.438 0 50 JKAA Clc1ccc([C@@H](c2ccccc2)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 19364499 ZHKWYPRSELVIIG-LOYHVIPDSA-N 487.474 7.490 0 50 JKAA in-vitro O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 20533864 SCDXHZPTTQWKJO-UHFFFAOYSA-N 462.380 6.171 0 50 JKAA Cc1nn(C)cc1-c1csc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)n1 20615904 IVUMAGPORPNUJB-UHFFFAOYSA-N 488.520 5.524 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1C1(CCCCC1)O2 25558683 FQRPLRFJHXPYKS-IBGZPJMESA-N 466.206 6.960 0 50 JKAA O=C(N[C@H](Oc1ccc(Cl)cc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 25577714 VUFBRXYYLQIVNN-OAQYLSRUSA-N 469.195 6.363 0 50 JKAA COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3cc(OC)ccc3OC)cs2)cc1 28065043 SHLHHPQIMZDSNW-JOCHJYFZSA-N 477.611 6.253 0 50 JKAA Oc1cc(-c2cccnc2)cc2c1OCCN(Cc1cn(-c3ccccc3)nc1-c1ccccc1)C2 55325343 ZLURUUXIMYIQPP-UHFFFAOYSA-N 474.564 5.702 0 50 JKAA C[C@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1 100032587 VKLHBIZCNWCJCO-RUZDIDTESA-N 485.697 10.402 0 50 JKAA COc1cccc(C2=NN3[C@H](c4ccc(OC)cc4OC)Oc4ccc(Br)cc4[C@H]3C2)c1 100739129 WXHJGGUGWWLJGP-RDGATRHJSA-N 495.373 5.717 0 50 JKAA Cc1ccc(S(=O)(=O)N2N=C(c3cccc(Br)c3)C[C@H]2c2cccc(F)c2)cc1 170620207 NGJBULMDMSECSL-QFIPXVFZSA-N 473.367 5.437 0 50 JKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 239412350 SOVHYSAZYYNOLY-GWLLULGVSA-N 475.342 6.253 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(SC)cc2)cc1 245312286 SVGYACHXVKDDJT-UPVQGACJSA-N 481.415 6.422 0 50 JKAA Cc1ccc([C@H](C)CCN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)o1 299759372 GWTSVMMSRSJFLE-BTYSJIOQSA-N 485.672 6.105 0 50 JKAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3cc(C)cc(C)c3)CC2=O)cc1 334163323 YQTCMMMUKSCCBD-VWNXMTODSA-N 499.611 5.012 0 50 JKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3CC(=O)N(c4ccc(C)cc4C)C3)n2)cc1 1857799457 DJTGXKRYLXNXDG-NRFANRHFSA-N 466.541 5.320 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1 1875272714 ADUYEOSZIAOHTO-UHFFFAOYSA-N 476.562 5.366 0 50 JKAA COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)cc1 1060116 ZQZAEHLVDFAPPU-INIZCTEOSA-N 466.921 5.093 0 50 JKAA CCC(=O)N1CCN(c2ccccc2NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 1064532 FSGXYZPFKKSWPU-UHFFFAOYSA-N 462.402 5.519 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)COc3ccc(Cl)cc3)sc3c2CCC3)cc1 1080995 GUOKTLXBBZHHNC-UHFFFAOYSA-N 456.951 5.169 0 50 JKAA Cc1ccc(NC(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCCCC2)cc1Cl 1142769 CWADWIPVOHERDZ-UHFFFAOYSA-N 453.995 6.205 0 50 JKAA O=C1[C@H](Oc2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)N1CCc1ccc(Cl)cc1 1420863 SYMUWHHYQAVNFC-DHIUTWEWSA-N 456.325 5.296 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2cccnc2)cc1 1476630 GHCBHXHVPGTRFA-UHFFFAOYSA-N 459.575 5.076 0 50 JKAA Clc1cccc(Cl)c1CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1 1821403 LMXRZWNXFNSDOT-UHFFFAOYSA-N 492.229 6.691 0 50 JKAA CC(C)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(F)cc2)cc1 2541809 KSHSDNBOVVECIV-UHFFFAOYSA-N 480.996 6.581 0 50 JKAA Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(Br)c1 2799097 HCVJIWCJWIDFLN-ZDUSSCGKSA-N 496.352 6.353 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=O)c2cc(I)ccc2Cl)cc1OC 2821635 RRWCJPLRPASBAB-UHFFFAOYSA-N 486.737 5.334 0 50 JKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2CC)cc1 2847251 QKPHOHQDCWQPRD-CQSZACIVSA-N 479.433 6.038 0 50 JKAA O=C(NC(=S)Nc1ccc(I)cc1Cl)c1ccc(-c2ccccc2)cc1 2863917 JXADJJBUBYMROL-UHFFFAOYSA-N 492.769 5.738 0 50 JKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3)nc2c1 2980579 GJRQHAZISVPHEQ-UHFFFAOYSA-N 494.414 6.508 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1 2983632 RWEGVSZRFGMVMU-UHFFFAOYSA-N 479.989 6.372 0 50 JKAA CCNC(=O)c1c(NC(=O)c2sc3cccc(Cl)c3c2Cl)sc2c1CCCC2 3003417 NIGCMBKIJYQUCB-UHFFFAOYSA-N 453.416 6.150 0 50 JKAA CCOc1ccc(C(=O)CSC2=N/C(=C/c3ccc4c(c3)OCO4)C(=O)N2c2ccccc2)cc1 8765914 FWKASNOODHTSJG-HYARGMPZSA-N 486.549 5.174 0 50 JKAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2ccc3ncccc3c2)CC1 12079674 FECCBEIUEOEAIM-UHFFFAOYSA-N 454.496 5.587 0 50 JKAA Cc1nc(C(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@@H]3CCOC3)C2)cs1 12282469 SHTOBDXBJFQDMN-LJQANCHMSA-N 492.622 5.536 0 50 JKAA c1ccc(-c2cc(-c3cnc(N4CCCCC4)nc3N3CCCCC3)nc(N3CCCCC3)n2)cc1 13756266 TVOHZKFGKHIARP-UHFFFAOYSA-N 483.664 5.572 0 50 JKAA CC(=O)Nc1ccc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)cc1 15003507 SHSJLDPDUYSBAU-HHHXNRCGSA-N 490.575 5.227 0 50 JKAA Cc1ccccc1/C=C\c1nc2ccc(I)cc2c(=O)n1-c1ccccc1 15836271 MQRPXEAPHHDBTR-KAMYIIQDSA-N 464.306 5.469 0 50 JKAA CCOc1ccc(-c2cc(C(=O)NCCCn3ccnc3)c3cc(Br)ccc3n2)cc1 15919280 MJRQQIMEMIMUAP-UHFFFAOYSA-N 479.378 5.080 0 50 JKAA O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1)OCc1ccccc1 19892088 QFYPOMWYJKGRME-MHZLTWQESA-N 496.563 5.597 0 50 JKAA Cc1ccc(Cl)c(O[C@H](C)C(=O)Nn2c(=S)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)c1 20357259 WRDVQGSWBLTSNN-CYBMUJFWSA-N 486.018 5.595 0 50 JKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1cc(OC)c(OC)c(OC)c1)O2 25582907 ORUWSFZGCKYXBH-AJTFRIOCSA-N 460.530 5.353 0 50 JKAA Fc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 39959717 IABYHYAFBACYMQ-FQEVSTJZSA-N 474.413 7.673 0 50 JKAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(Br)c2)C1=O 137605785 YFEBEVINXQOVED-FDFHNCONSA-N 497.776 5.462 0 50 JKAA CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 239433065 XEFTURXBGVCKDL-SNHGZMDHSA-N 463.555 5.430 0 50 JKAA COc1ccc(C2=C(Sc3ccc(Br)cc3)c3ccc(OC)cc3[S@@]2=O)cc1 247982716 YCEAPYIKYVSHBX-NDEPHWFRSA-N 473.413 6.206 0 50 JKAA aggregator Cc1ccccc1-c1nn(-c2ccccc2)cc1[C@H]1CC(c2ccccc2)=NN1C(=O)CCCC(=O)O 253433434 WVLXTOSSHIYFNE-HHHXNRCGSA-N 492.579 5.780 0 50 JKAA BrC1(Br)[C@@H]2C[C@]34C[C@@H]5C[C@@H]5C[C@]3(C[C@H]21)C4(Br)Br 257357540 OSRTYYISXGTZKB-YKXXYHOCSA-N 489.871 5.415 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)NCCc2ccccc2)cc1 1775975333 HLPJQEAUUHWAOR-URLMMPGGSA-N 493.651 6.427 0 50 JKAA CC(C)(C)OC(=O)N1C[C@@H](Cc2nc(-c3ccnc(Cl)c3)nn2[C@H]2CCSC2)c2ccccc21 1875348213 JJNYJZURZKCERF-MSOLQXFVSA-N 498.052 5.753 0 50 JKAA O=C(N[C@H]1CN(C(=O)c2cc(F)cc(Cl)c2)C2(CCCCCC2)C1)c1cccc(-c2ncon2)c1 2325871213 BWPHBYFGQHYUEZ-JOCHJYFZSA-N 496.970 5.267 0 50 JKAA O=C(NC(=S)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1ccc2ccccc2c1 678852 SJCXZMWFVYGQCP-UHFFFAOYSA-N 459.958 5.872 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3cccc(Br)c3)cc2)S(C)(=O)=O)cc1C 840149 ZEEBTXDUNRNBMF-UHFFFAOYSA-N 487.419 5.284 0 50 JKAA CCOc1cc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc(OCC)c1OCC 847197 ITFYWEUNVNNBCB-UHFFFAOYSA-N 461.518 5.647 0 50 JKAA COc1ccc(CN(CC[C@@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 856799 IBRKOWZDJXRAHJ-ILBGXUMGSA-N 491.628 6.318 0 50 JKAA biogenic CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@H]12 1091395 YAOQJIUVIACUQV-ZOVQAKDCSA-N 472.382 5.718 0 50 JKAA Cc1c(NC(=S)NC(=O)c2cncc(Br)c2)cccc1-c1nc2ccccc2s1 1153570 OMYNGTZKWZJIOQ-UHFFFAOYSA-N 483.416 5.556 0 50 JKAA CCOc1cc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc(OCC)c1OCC 1166414 AAWCHNZLCZFKSA-UHFFFAOYSA-N 454.548 5.449 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2ccc(Cl)cc2)cc1 2262965 GOTZSGDWIJZXMM-UHFFFAOYSA-N 483.424 6.589 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(C)c(C)c4)c3C(N)=O)c3ccccc3n2)o1 2743896 JTGHRJNWJLOHTQ-UHFFFAOYSA-N 495.604 6.808 0 50 JKAA CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccccc1Cl 2796879 OJZRYJSPSPKLHE-UHFFFAOYSA-N 460.357 5.487 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(C)cc2)cc1 2853226 XINQLOWSGGIOCY-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA CCc1cc2c(=O)c(-c3ccc(OC)cc3)c(C)oc2cc1OCc1cnn(-c2ccccc2)c1 2995196 KEHRSPILNCOCOG-UHFFFAOYSA-N 466.537 6.104 0 50 JKAA Cc1cccc(NC(=S)N[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c1 3051753 YTUNBAZCWIGSEV-OAHLLOKOSA-N 485.651 5.715 0 50 JKAA CCOC(=O)C[C@@H](NC(=O)CCc1c(C)nc2cc(-c3ccccc3)nn2c1C)c1ccc(C)cc1 8598331 HXDGJFPHEHTKLP-RUZDIDTESA-N 484.600 5.065 0 50 JKAA COc1ccc(CN2CCC(N3CCN(c4ccccc4F)CC3)CC2)cc1OCc1ccccc1 9933465 JESHSWZVYLPEHT-UHFFFAOYSA-N 489.635 5.200 0 50 JKAA COc1ccc(CNc2nc(C)c(-c3ccn(CCCc4cccc(C)n4)n3)s2)cc1OC 11785803 QLRRDBSTYVACDJ-UHFFFAOYSA-N 463.607 5.281 0 50 JKAA Cc1cc(=O)c(C(=O)NC[C@@H]2CCCO2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 11910975 OLKORPCFGCJTSK-LAUBAEHRSA-N 487.046 5.159 0 50 JKAA Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1 12564817 BGKGWSRCKWNDCW-UNMCSNQZSA-N 484.191 6.454 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2c(F)cccc2Cl)CC1 13320839 LQCSBSSRLVYYQL-UHFFFAOYSA-N 450.263 5.501 0 50 JKAA CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)CCc2nc4ccccc4s2)CC3)cc1 14957178 CZMFFRTYNTVGIB-LJQANCHMSA-N 465.644 5.218 0 50 JKAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 14971532 OHYLKIRHPHIEJB-UHFFFAOYSA-N 492.505 5.283 0 50 JKAA Fc1ccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)c(F)c1 15001720 LLBRFKHJJQJLLN-QHCPKHFHSA-N 484.616 5.255 0 50 JKAA COC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 20220610 ORRQFUITVLBLMF-UXHICEINSA-N 469.603 6.079 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCN(C(C)C)CC2)cc1 20777970 AVAVBZYGQZCRFX-JOCHJYFZSA-N 470.411 5.202 0 50 JKAA Clc1cccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)[nH]2)c1 22339293 KBKQWZWZVJHBKA-UHFFFAOYSA-N 488.610 7.589 0 50 JKAA COc1ccc(C(=O)[C@@H](C(=O)CCC(=O)Nc2cccc(Cl)c2)c2ccc(OC)cc2)cc1 100721462 LNBOJHOVVGGEGQ-RUZDIDTESA-N 465.933 5.312 0 50 JKAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1 101087354 UDFXPIPQZSBISS-AOJNWGRGSA-N 490.625 5.009 0 50 JKAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@]2(c2ccccc2)C(=O)N1c1ccc(Cl)cc1 239358421 NGKKCMHSBRWVPL-UWPQIUOOSA-N 480.951 5.713 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)cc1OC 239425968 VOBPYNJULQQCMY-YKSBVNFPSA-N 465.347 5.709 0 50 JKAA COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccccc4Cl)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 245226527 AOEOMIYDIBLDOG-OOIQZMFUSA-N 497.978 5.781 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)/C=C/c1ccccc1 245313053 ZGJOQAKRAPIRTO-WJBNYVOESA-N 455.579 6.165 0 50 JKAA COc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1OC 248147206 XRRHYOREFVAHKP-YKSBVNFPSA-N 461.389 6.461 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 248184111 GKNONCXJBYYMOR-QPPBQGQZSA-N 487.770 6.408 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4cc(OC)ccc4OC)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248378807 KQXHUNCRHXKQPF-BVAGGSTKSA-N 464.949 5.998 0 50 JKAA COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)c(OC)c1 253412485 RDPNSBJNNTYUMS-QGZVFWFLSA-N 478.884 5.277 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1(C)C 253597590 KIHVUPUMCAPAPA-CJEDWWBMSA-N 454.739 8.516 0 50 JKAA CC(=O)Nc1ccc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)cc1 253630041 BTJNBULSENHTKJ-SWDFLWTQSA-N 475.570 5.746 0 50 JKAA CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3C[C@H](O)CC[C@@]3(C)[C@H]21 257349522 OSJOXBNMNHOGQO-CGPNJIAQSA-N 460.743 7.256 0 50 JKAA Cn1cnnc1Sc1ccc(CN2CC[C@H](c3ccc4c(c3)OCO4)Sc3ccccc32)o1 299769390 XFHLXVZXOAKSPQ-OAQYLSRUSA-N 478.599 5.532 0 50 JKAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)c(C)c3)CC2=O)cc1 334162982 SYOHCRKJHFHQEX-LADGPHEKSA-N 499.611 5.012 0 50 JKAA CCNc1nnc(CCN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc3ccccc3c2)s1 1775996512 NPUKNGNCBWVNRH-UHFFFAOYSA-N 466.632 5.178 0 50 JKAA CCC(=O)N1N=C2[C@@H](C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1cccc(F)c1 1857525254 FTODTWDQQDCOFV-FITXGRHHSA-N 450.642 7.134 0 50 JKAA CC(C)(C)OC(=O)Nc1ccc2sc(-c3nc(-c4ccc(-c5ccccc5)nc4)no3)cc2c1 1875353039 VDTOYNRSSCPAMI-UHFFFAOYSA-N 470.554 7.027 0 50 JKAA CC[C@H](C)NC(=O)[C@H](Sc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(F)cc1)C(C)C 2325727199 MABUBQRTJZUIGX-ORAYPTAESA-N 461.628 5.235 0 50 JKAA Cc1cc(Br)cc(C)c1S(=O)(=O)NC(=O)[C@H](CC(C)C)c1ccc(Cl)cc1 2325842067 NHDDVUXILCVPAE-GOSISDBHSA-N 472.832 5.354 0 50 JKAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2cc(Cl)cc(Br)c2)n1 2325862839 KMFXSXKSXYXRKM-UHFFFAOYSA-N 495.558 5.347 0 50 JKAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 677080 CDTUULLRGLZFHH-GOSISDBHSA-N 466.603 5.635 0 50 JKAA Cc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)c(C)c1 935801 OVNZTUNTOZFRBA-UHFFFAOYSA-N 466.537 6.366 0 50 JKAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Br)cc2C(C)C)n1C 1064988 YCQWLVCOGCTEAU-UHFFFAOYSA-N 489.439 5.319 0 50 JKAA COc1cc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)c(OC)cc1Cl 1074193 FGNRWBSTOAJMJT-UHFFFAOYSA-N 498.764 5.982 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4cccc(C)c4)ccc3c2=O)cc1OC 1768187 LGICGRDGKVAOFU-UHFFFAOYSA-N 484.426 6.024 0 50 JKAA C[C@@H](Oc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl 1791571 VHWAVQVGZBAOKM-CYBMUJFWSA-N 463.748 6.305 0 50 JKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(OC(F)F)c(OC)c3)c2C(=O)OC)C1 2114539 WGFKWPBWPDJSMV-AWEZNQCLSA-N 481.561 5.938 0 50 JKAA O=C(CSc1nnc(CNc2ccccc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 2544658 PMEBCWNWQSTVKQ-UHFFFAOYSA-N 469.397 6.161 0 50 JKAA O=C(Nc1nonc1NC(=O)c1sc2ccccc2c1Cl)c1sc2ccccc2c1Cl 2848094 YTKSSZGYMRPJMQ-UHFFFAOYSA-N 489.365 6.310 0 50 JKAA Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2Cl)cc1Cl 2878259 CUPKKRUDLJZIRD-UHFFFAOYSA-N 469.280 5.053 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1cc(Br)ccc1OC)Nc1ccccc1-2 2911600 WAEJAMJBRSPZQU-GOSISDBHSA-N 459.369 5.315 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(F)cc1)Nc1ccc(Br)cc1-2 2977826 UYHHOXJMQWWYND-SFHVURJKSA-N 461.360 5.836 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccccc1Cl 2981816 VDHXZQFMDJBEOU-UHFFFAOYSA-N 476.772 6.582 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N1CCCc2ccccc21 2997711 NYAVPXIMQOVNEL-UHFFFAOYSA-N 487.650 5.398 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(Cc2c[nH]nc2-c2ccccc2)CC1 11912104 ZXOHJYAMSXYIQB-MHZLTWQESA-N 484.669 5.734 0 50 JKAA CCc1ccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3-c3cccc(OC)c3)CC2)cc1 12154521 MHOTZQGHXNRDNG-SANMLTNESA-N 492.689 5.489 0 50 JKAA COc1ccc(-n2c(CNC(=O)c3cccc4ccccc34)nnc2SCc2ccccc2)cc1 12204431 WMYIGCFJTHIZIN-UHFFFAOYSA-N 480.593 5.651 0 50 JKAA COc1cccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)c1 12242743 XMWZQWKEWBIKCW-UHFFFAOYSA-N 470.544 5.693 0 50 JKAA FC(F)Oc1ccc(-c2cc(-c3ccc(OC(F)F)cc3)n(-c3ccc(Cl)cc3)n2)cc1 13960767 OXUJXYPUIGZEON-UHFFFAOYSA-N 462.830 7.063 0 50 JKAA O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14750106 VEBQUWMSBUNPAS-LITSAYRRSA-N 468.641 5.051 0 50 JKAA Cc1ccc(C)c([C@@H]2C[C@H]([C@H](C)c3ccccc3)Nc3c(C(=O)O)cc(Br)cc32)c1 14944353 IMXDIIJFEQFWHF-QATBIIFWSA-N 464.403 6.884 0 50 JKAA Cc1ccc(-n2cc(CN(C)Cc3nc(-c4ccncc4)no3)c(-c3cccc(C)c3)n2)cc1 14950984 CYSBKPVORRXZAI-UHFFFAOYSA-N 450.546 5.233 0 50 JKAA COc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2cccc(C)c2)cc1 15767532 BDQDOLYBCREQPB-MDWZMJQESA-N 494.332 5.478 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc2cc(Br)ccc2oc1=N 20220727 DCMSVUACRCSUBE-UHFFFAOYSA-N 483.343 5.442 0 50 JKAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@H]3c3ccccc3C)c2n1 21150738 AFHWOTNJCSNJJS-NRFANRHFSA-N 462.500 5.628 0 50 JKAA CCCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C 22454235 SIGUESLDUAWFPE-UMTXDNHDSA-N 451.655 5.071 0 50 JKAA in-vitro COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCCCC2)cc1OC 25579057 WVYRQDMHSRFJRY-LJQANCHMSA-N 457.368 5.670 0 50 JKAA COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc(OC)c1OC 25582642 ZZEJDLVNERGPSD-NLFFAJNJSA-N 468.912 5.747 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc4ccccc34)N(c3ccccc3)O[C@H]2C(=O)N1c1c(Cl)cccc1Cl 230076522 MSBVFUXMYIKKSU-JBRSBNLGSA-N 489.358 6.198 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239038969 FFBDKAHSRPPZGY-XYNCURNNSA-N 486.877 5.169 0 50 JKAA Cc1ccc(-c2ccc(OC(=O)c3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)cc3)c(C)c2)cc1 239310509 IMVRINWBGBJPJH-QWQRAZBHSA-N 489.571 5.747 0 50 JKAA CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]6(C)CCC(=O)OC(C)(C)[C@@H]6CC[C@@]54C)[C@@H]2[C@H]1OC3 248340578 VAPKIVYIZQDLCT-LCDIDDBQSA-N 456.711 7.172 0 50 JKAA CC(C)(C)OC(=O)NCCc1cnc(NCc2csc(-c3cc4ccccc4o3)n2)nc1 1875353510 VVAXCHLRNQUHBA-UHFFFAOYSA-N 451.552 5.026 0 50 JKAA Fc1cc(-c2noc(-c3ccccc3OCc3ccccc3Cl)n2)ccc1N1CCOCC1 2325776779 XNPNKPJCAUAHPH-UHFFFAOYSA-N 465.912 5.612 0 50 JKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cc(Br)co1 2325825206 IOGAQDOGOHQNNI-IBGZPJMESA-N 467.146 5.803 0 50 JKAA Cc1ccc(S(=O)(=O)N(C[C@H](O)Cn2c3ccccc3c3ccccc32)c2ccccc2)cc1 629624 ANAYFCFDXZUBQW-HSZRJFAPSA-N 470.594 5.359 0 50 JKAA COc1cc(C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)c(Br)c(OC)c1OC 937371 IJCRRKXLGZBDFX-UHFFFAOYSA-N 477.380 5.468 0 50 JKAA COc1cccc(OC)c1C(=O)Oc1ccc2c(=O)c(Oc3ccccc3C(C)C)coc2c1 954166 VFYREXQCWGKNKD-UHFFFAOYSA-N 460.482 5.945 0 50 JKAA CSc1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 1056953 SOSSFUWBKFNLOX-UHFFFAOYSA-N 495.453 5.858 0 50 JKAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1cc(C)cc(C)c1 1072065 VCRUYPYDPBZOSP-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N1CCc2ccccc2C1 1100035 KWPUSPDUJJUXNU-UHFFFAOYSA-N 487.650 5.003 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1cccs1 1186655 PDFJSOGXTRZIQP-UHFFFAOYSA-N 458.362 5.446 0 50 JKAA O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 1232155 VZYJKEIYBZAVDV-HNNXBMFYSA-N 485.651 5.335 0 50 JKAA aggregator O=C(Nc1cc(Br)cc2c1[nH]c1ccc(Br)cc12)C1CCCCC1 1428282 WKKOIKBXEJUMPP-UHFFFAOYSA-N 450.174 6.365 0 50 JKAA CCOc1ccc(CC(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)cc1OCC 2192431 JJPWIRVXUZEGBZ-UHFFFAOYSA-N 477.944 6.296 0 50 JKAA O=C(Nc1cccc(Cl)c1)Nc1nnc(CSCCOc2ccc(Cl)cc2)s1 2824320 KLTOIPJAYFPKPX-UHFFFAOYSA-N 455.392 5.801 0 50 JKAA aggregator CCCCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1 2985067 QFSBVZPQPIJUBW-UHFFFAOYSA-N 489.601 5.043 0 50 JKAA CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 3001237 ZLNUKIYQQXSHCW-UHFFFAOYSA-N 463.006 5.940 0 50 JKAA COc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)c1 3005166 KXOTXSPDRUFARS-UHFFFAOYSA-N 465.505 5.654 0 50 JKAA CC1CCN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@H](C(C)(C)C)C3)CC1 8589884 HXKJWTOSKZZHFA-KRWDZBQOSA-N 456.627 6.163 0 50 JKAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3CCOc3ccc(OC)cc3)CC2=O)cc1 8606596 HFLMDIDSVWVYOB-HXUWFJFHSA-N 471.557 5.043 0 50 JKAA CCc1c(C)sc2c1CCN(C(=O)Nc1cc(Cl)c(OC)cc1OC)[C@H]2c1ccccc1 8609093 SVEVWPCEFWYUCD-QHCPKHFHSA-N 471.022 6.469 0 50 JKAA O=C(c1ccco1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 11841536 YEBFJXZELXZNMN-QFIPXVFZSA-N 467.949 5.583 0 50 JKAA O=C(CCCc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2csc(-c3cccs3)n2)C1 11999132 UQWXCNXQYUEXOK-IRLDBZIGSA-N 479.671 5.348 0 50 JKAA CC(C)(C)c1cc(-n2c(-c3cc(Br)ccc3O)nc3ccccc32)cc(C(C)(C)C)c1O 12381556 XHGGQKVKCURPMK-UHFFFAOYSA-N 493.445 7.461 0 50 JKAA O=C(c1ccccc1F)N1CC[C@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)C1 12456870 WHDHLVXQFOOACG-JPYJTQIMSA-N 454.973 5.054 0 50 JKAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](C)Oc1ccc(OC)cc1 13874229 UOEVJPNJIBOVDX-AWEZNQCLSA-N 480.512 5.196 0 50 JKAA O=C(c1cccc(N2CCCC2=O)c1)N(Cc1cccc(OC[C@H]2CC=CCC2)c1)Cc1ccccn1 14987583 UYNNMDFOKSZRIX-DEOSSOPVSA-N 495.623 5.786 0 50 JKAA O=C(Nc1c(C(=O)N2CCC(Cc3ccccc3)CC2)cnn1-c1ccccc1)c1ccc(Cl)cc1 15822309 ZRFNDNBTCQFRHW-UHFFFAOYSA-N 499.014 5.873 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccccc2)N3)sc(C)c1C 18210012 IOTFPBCQYBBANL-NVXWUHKLSA-N 492.523 5.651 0 50 JKAA CC(C)c1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cs1 20550150 DAEPTIDWJOZWQB-UHFFFAOYSA-N 451.415 5.160 0 50 JKAA COc1cc(OC)c([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 25582406 CMZNZMQLGXEXQC-CJFMBICVSA-N 485.367 6.262 0 50 JKAA COC(=O)CN1[C@H](c2ccc(OC)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 49573782 GMAZHLAXPHSAOU-DNQXCXABSA-N 467.363 5.146 0 50 JKAA Cc1c(CC(=O)NC[C@H]2CCCN3CCCC[C@@H]23)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 170613392 XZPWPQUJWAGMDW-JPYJTQIMSA-N 464.606 5.068 0 50 JKAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2 239415184 TYWZRLHHHOWDNX-SBHAEUEKSA-N 492.366 5.097 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](c5ccccc5)[C@H](C(=O)c5ccccc5)[C@@]4(C)CC[C@H]32)C1 253499570 JWFNKWCLKCAFGV-ZOEGCFASSA-N 496.691 7.774 0 50 JKAA biogenic CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 257622340 XLPAINGDLCDYQV-HMJHDSOISA-N 454.695 7.752 0 50 JKAA endogenous,in-man CCS[C@@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 309851538 AZQPSLVUJGSMNT-QZLCNWOESA-N 494.653 5.213 0 50 JKAA Cc1cccc(N2C[C@@H](c3nc4ccccc4n3CCN(c3ccccc3)C(C)C)CC2=O)c1C 1772491139 AKHNSTFSWVYPNM-DEOSSOPVSA-N 466.629 6.089 0 50 JKAA CC(C)[C@@H]1C[C@H](Cc2nc(-c3cncc(Br)c3)nn2-c2ccc3ccccc3c2)CCO1 1875348957 IJQZINUCNYSJCF-KOSHJBKYSA-N 491.433 6.239 0 50 JKAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2cccc(Br)c2)o1 623274 LAGSDJIVZWYSSK-UHFFFAOYSA-N 474.351 5.070 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)Cc2c(Cl)cccc2Cl)cc1 1160584 CFIQDQUNRDHTQE-UHFFFAOYSA-N 491.440 5.748 0 50 JKAA O=C(N/C(=C/c1cccc2ccccc12)C(=O)N1CCCCC1)c1cccc(Br)c1 1162661 SUQQGAJNQIGWQL-HAVVHWLPSA-N 463.375 5.386 0 50 JKAA CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 1536875 QAOAOVKBIIKRNL-UHFFFAOYSA-N 472.094 8.010 0 50 JKAA aggregator,biogenic,investigational CCCCOc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1 2089956 JQHSIWIQUSNXIC-UHFFFAOYSA-N 454.526 6.104 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc(C)c1-c1ccccc1 2739660 BGHBBHQCSYRIMK-UHFFFAOYSA-N 461.486 5.763 0 50 JKAA COC(=O)c1c(NC(=O)c2cccc(Br)c2)sc(C)c1-c1ccc(OC)cc1 2762913 HJGNMRCBEZWTOC-UHFFFAOYSA-N 460.349 5.534 0 50 JKAA COc1ccc(NC(=O)c2ccco2)c(NC(=O)CSCc2ccc(Cl)cc2Cl)c1 2877382 AJKWZKKVVIPOAO-UHFFFAOYSA-N 465.358 5.719 0 50 JKAA Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccc(C)cc4C)sc3n2)cc1 6432073 DRVXNBBZKLBNLO-UHFFFAOYSA-N 463.606 7.390 0 50 JKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 8426723 NBSNEZZFFBOEIU-XUZZJYLKSA-N 481.777 6.163 0 50 JKAA CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc4ccccc4c3)=NN12 9067112 TVUYDYPAMRGARW-HSZRJFAPSA-N 462.391 5.568 0 50 JKAA FC(F)(F)c1cccc(-c2cn[nH]c2C2CCN(Cc3ccc(Oc4ncccn4)cc3)CC2)c1 12242244 QDJXYKYLNFDRLS-UHFFFAOYSA-N 479.506 6.057 0 50 JKAA COc1ccc(/C=C(\NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)N2CCCCCC2)cc1OC 12381658 HPNCRNZKRJHJAM-NKFKGCMQSA-N 464.606 5.175 0 50 JKAA CC(C)(C)c1cc(-c2cs/c(=N\c3ccccc3)n2Cc2ccccc2)cc(C(C)(C)C)c1O 16711364 ZKBBSDMNWALVOS-PNOGMODKSA-N 470.682 7.798 0 50 JKAA O=C([C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)N1c2ccccc2Sc2ccccc21 18122316 ZICNLPYUTLVRCI-IMSXRSKXSA-N 482.605 5.602 0 50 JKAA CC(=O)c1ccc(N2CCN(c3nc(-c4cc(C)cs4)ccc3C(=O)N3CCCCC3)CC2)cc1 20451740 QBTBDJQJVMAFCI-UHFFFAOYSA-N 488.657 5.274 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)ccc4O)cc3n2)cc1 22108738 TZUDWAJUEOCTOW-UHFFFAOYSA-N 462.815 5.035 0 50 JKAA Clc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 25578359 CXMLQHQDQKIPIV-AOYPEHQESA-N 489.800 7.498 0 50 JKAA COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 101360514 JEVRMEYXWUTABV-VHRRBUMHSA-N 475.544 5.321 0 50 JKAA CCCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 135708941 XZYFVNJYAXNICQ-ILRDRHFLSA-N 459.539 5.115 0 50 JKAA Cc1cc(N2O[C@H](c3ccccc3)C=C[C@H]2c2ccccc2)nc(-c2ccc(Br)cc2)n1 241586481 OWIJENUTSYKZNM-DQEYMECFSA-N 484.397 7.005 0 50 JKAA CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 245311669 PXSBOFFPANTTHJ-XPWALMASSA-N 467.352 5.607 0 50 JKAA CC(=O)N1c2ccccc2C(c2ccccc2)(c2ccccc2)O[C@H]1c1ccc(Br)o1 253470929 ILXHNZWTIPUJLH-VWLOTQADSA-N 474.354 6.416 0 50 JKAA CC(C)CCC[C@@H](C)[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 257348192 CBBTWAWCVXJVTL-BTOKQOHLSA-N 468.744 7.296 0 50 JKAA CC(=O)O[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]12C 257357070 LWBBPEXJXNZKIX-VUQVJVHLSA-N 462.627 5.070 0 50 JKAA COc1ccc(-c2[nH]c(-c3cccn3-c3cc(Cl)ccn3)nc2-c2oc(C)cc(=O)c2O)cc1 1772491337 OLURIWZDIFUPSY-UHFFFAOYSA-N 474.904 5.226 0 50 JKAA COc1ccc(-c2coc3c(ccc4oc(-c5ccccc5)c(CC(=O)O)c43)c2=O)cc1OC 1857526574 MRBORBDMIXQKHQ-UHFFFAOYSA-N 456.450 5.518 0 50 JKAA Cc1nc2ccc3nc(NC(=O)N4CCc5cc(Cl)c(Cl)cc5[C@@H]4C)sc3c2s1 1875327736 IQODQUFNQWCFEX-VIFPVBQESA-N 463.415 6.672 0 50 JKAA CCN1C(=O)C[C@@H](C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)[C@@H]1c1cccc(C)c1 1875352524 KIDBEVWOXKVAFK-SQHAQQRYSA-N 481.621 6.334 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(C)cc4Br)c3n2)cc1 1003202 JULDSBHGLRFDAZ-UHFFFAOYSA-N 471.305 5.966 0 50 JKAA COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 1025304 UOIKNOHPHYLAPS-UHFFFAOYSA-N 475.595 5.239 0 50 JKAA C[C@]12C(=O)N(c3ccc(C(=O)N4CCCCC4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1112029 OABSEMLLYJWZDC-NWULVZIWSA-N 476.576 5.099 0 50 JKAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc2)no1 1116391 UHCYCHHRWKDDJI-QHCPKHFHSA-N 479.583 5.256 0 50 JKAA O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2)c1sc2ccccc2c1Cl 1131566 RPWZWFGGHHVWQR-GFCCVEGCSA-N 461.008 5.266 0 50 JKAA O=C(/C=C/c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 1166426 JBCHDKDDYSHODD-AWNIVKPZSA-N 480.895 5.812 0 50 JKAA C[C@@H](C(=O)OCc1ccccc1)n1cnc2scc(-c3ccc(Br)cc3)c2c1=O 1778508 CDLCSIKVQOVIJH-AWEZNQCLSA-N 469.360 5.192 0 50 JKAA Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)NC(C)(C)C)cc1 2257050 RXPAIJXUFXALMR-RCCKNPSSSA-N 481.390 5.703 0 50 JKAA CCc1ccc(-c2nc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccccc34)sc2C)cc1 2754953 DEQSFUVXCCFLOW-UHFFFAOYSA-N 463.606 7.457 0 50 JKAA O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(COc2ccc3c(c2)CCC3)o1 2789698 GKVJAHZYHDOFQT-UHFFFAOYSA-N 456.470 5.811 0 50 JKAA Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 2832411 YIHJIGUHEGJCMX-UHFFFAOYSA-N 463.006 5.994 0 50 JKAA CSc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 2856746 XAVYEIJJCRXKBE-QGZVFWFLSA-N 485.384 5.484 0 50 JKAA Cc1cccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccc(Cl)cc2)c1 2875513 NDYMFTIGSWGDIU-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1C 2993268 RCHIOWFMDKUUIK-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA CCOC(=O)c1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)n2ccc3ccccc3c12 4542294 IDXLXCYZSUZUDP-UHFFFAOYSA-N 450.494 6.314 0 50 JKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c2c1 8455385 ZHNLFKDGRJMOHO-RUZDIDTESA-N 473.470 5.754 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(=O)NCc2cccnc2)C1 12381409 LYYFFIHETHLNFR-SFHVURJKSA-N 482.049 6.130 0 50 JKAA CC[C@@](C)(Nc1ccc(C)cc1)c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 12952806 LIJIUTCRNKZDLS-FHSLMLOCSA-N 472.464 7.326 0 50 JKAA COC(=O)c1sc2cc(NC(=S)N3CCN(C/C=C/c4ccccc4)CC3)ccc2c1Cl 16345470 NWIIFMMXDJZISN-VMPITWQZSA-N 486.062 5.369 0 50 JKAA CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]12C 31501001 SOFRKDBOODGBCL-WSEKOOAMSA-N 460.743 6.501 0 50 JKAA COc1cc(OC)cc(C(=O)Nc2cc(C34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)ccc2C)c1 100650273 KXFUPUONGXHCSX-LEVZQSSMSA-N 484.434 6.250 0 50 JKAA COc1ccc([C@@H]2CCCN2CC(=O)N2CCc3sccc3[C@H]2c2cccs2)c(OC)c1 241634600 PNRVGKMHCGSUKM-CPJSRVTESA-N 468.644 5.138 0 50 JKAA COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2occ(-c3ccccc3)c2c1 253399501 CZQMCBFHXWTVDI-AREMUKBSSA-N 480.520 5.086 0 50 JKAA biogenic CCc1ccc(C2=NN3[C@H](c4cc(Br)ccc4OC)Oc4ccccc4[C@H]3C2)cc1 253613362 KABUFLXPVRLQGO-RDGATRHJSA-N 463.375 6.262 0 50 JKAA CCCO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)/C=C/[C@H](CC)C(C)C)C1 253620533 KIPSMTPEMGYLOP-YMIGUYCGSA-N 454.783 9.235 0 50 JKAA CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 1750372 CRZLKQUEJZRJJG-SFHVURJKSA-N 467.518 5.010 0 50 JKAA biogenic O=C(/C=C/c1ccccc1)Oc1ccc(Sc2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1 2049311 HRZATAJDHJBETK-XHQRYOPUSA-N 478.569 7.075 0 50 JKAA CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)c2C(N)=O)C1 2081405 UBSAJJXPCPPXGN-ZDUSSCGKSA-N 496.057 6.544 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)c2csc3c2CC[C@@H](C)C3)sc2c1CC[C@H](c1ccccc1)C2 2105074 NZYBNHISLIRTBE-MJGOQNOKSA-N 493.694 7.024 0 50 JKAA Nc1nnc(SCC(=O)Nc2ccc3nc(SCc4cccc5ccccc45)sc3c2)s1 2120784 NTXMNSSOQXYXSB-UHFFFAOYSA-N 495.680 5.906 0 50 JKAA CCOC(=O)CCc1c(C)c2ccc(OCc3ccc(Br)cc3F)cc2oc1=O 2148903 CXRXQSQBALYFMZ-UHFFFAOYSA-N 463.299 5.078 0 50 JKAA biogenic CCOc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3n2)cc1 2737237 DAMYHTYMWIYOCB-UHFFFAOYSA-N 470.878 7.225 0 50 JKAA CC[C@H](C)c1ccc([C@H](C)NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)cc1 2777488 UBAJKIVURYXRQU-GOTSBHOMSA-N 464.653 8.105 0 50 JKAA CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1 2826410 IENCRUAEBLDYSO-SFHVURJKSA-N 461.587 5.551 0 50 JKAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 2930524 LUOAZMUBXFANHA-UHFFFAOYSA-N 465.292 7.020 0 50 JKAA CCOC(=O)C1=C[C@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1cc(C)c(C)cc12 2932496 XRSCIIPLQYSXNX-XMMPIXPASA-N 489.684 5.993 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3)oc2c1 2982652 KTYSSQWOFPQAAD-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3158623 PRHPVIHHJGMQMD-LJQANCHMSA-N 466.821 5.181 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H](CC)Sc2nnc3c(n2)[nH]c2ccccc23)sc2c1CCCC2 3666583 KECZPEBKEOLWLF-INIZCTEOSA-N 495.630 5.133 0 50 JKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 4109562 AKDPYVVVKZLUTM-UHFFFAOYSA-N 487.600 5.307 0 50 JKAA Cc1cc2nc3s/c(=C/c4ccc(OCc5ccc(Cl)cc5Cl)cc4)c(=O)n3c2cc1C 6794198 SYTASLCRYLIMCI-FOKLQQMPSA-N 481.404 5.960 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2cccc(Cl)c2C)c1C 8926476 RBDYVXRUEWSUFA-UHFFFAOYSA-N 474.941 5.839 0 50 JKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1 9192375 LWSPTCRFDXKBJC-UHFFFAOYSA-N 464.978 5.968 0 50 JKAA CC(C)C[C@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CCc2cccs2)C1=O 12244518 NXILICFVSBOQGV-HHHXNRCGSA-N 478.662 5.021 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cccc(O)c3)cnc2n1Cc1ccco1 14742068 SXSRWQDMXWTDPL-UHFFFAOYSA-N 496.523 5.034 0 50 JKAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2Cc1ccccc1 14748317 BVOIETRFDCIJGC-KRWDZBQOSA-N 460.534 5.175 0 50 JKAA Cc1ccc(-c2cc3c(c(OCCc4scnc4C)c2)OCCN(C(=O)c2ccccn2)C3)s1 14999757 QNVNMLAXKGGZAO-UHFFFAOYSA-N 491.638 5.540 0 50 JKAA COc1cc(OC)c([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc1OC 15636459 FIPNSAAEIWNOKX-QFIPXVFZSA-N 453.516 5.038 0 50 JKAA CC[C@H](C)NC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 15768714 JUZJTOOODJIPLY-IBGZPJMESA-N 471.022 5.572 0 50 JKAA COc1ccc(OC)c(C(=O)N(Cc2ccco2)Cc2cc3ccc(SC)cc3nc2N(C)C)c1 20999926 NPEAFPNCTSFVPF-UHFFFAOYSA-N 491.613 5.476 0 50 JKAA CCN(CC)CC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2ccc(OC)cc2)c2ccccc21 31880526 WANFSXZRKANYSW-GDLZYMKVSA-N 457.618 5.107 0 50 JKAA COc1ccc(OC)c(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc4c(c3)OCO4)n2)c1 39959740 DBQXRIAGOJXTMI-HXUWFJFHSA-N 491.594 5.973 0 50 JKAA COC(=O)C1=C(Nc2ccccc2)C[C@H](c2ccccc2)N(c2ccccc2)[C@H]1c1ccccc1 169669991 VJWVYCGBFCLUBC-DGPALRBDSA-N 460.577 6.919 0 50 JKAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1 241644450 PQWABBNZUKVQMB-NRFANRHFSA-N 455.377 5.298 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(-c3ccccc3)cc2)c(OC)c1 247880633 PWWGLDBCUVMEDY-FIBWVYCGSA-N 462.549 6.613 0 50 JKAA CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@]23C)[C@@]2(C)CC[C@H](C(C)=O)C[C@H]12 257347222 ALCYIRMOMQRMQP-IJBQMGNLSA-N 486.781 8.245 0 50 JKAA C[C@@H](C(=O)O)N(Cc1ccc(Cl)cc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21 393645857 MMDFUSJWEBNNTG-HNNXBMFYSA-N 470.352 6.218 0 50 JKAA COc1ccc([C@H](CC(=O)NCC[C@@H](c2ccccc2)c2ccco2)c2cc3c(cc2O)OCO3)cc1 824654877 QZLIAQRIXFYXKS-ZEQRLZLVSA-N 499.563 5.583 0 50 JKAA biogenic CCOC(=O)NC(=S)N(c1ccc(C(C)(C)C(C)(C)C)cc1)c1ccc(C(C)(C)C(C)(C)C)cc1 1534067571 GHXBHKYQABRSOR-UHFFFAOYSA-N 496.761 8.503 0 50 JKAA CCCC(=O)O[C@H]1C=C2C(C)=C[C@@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 1772492782 VWKIFEBMJRFARL-DKOOUJSSSA-N 456.623 5.718 0 50 JKAA O=C(Cc1ccc(F)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 1875332560 YQVDNRDFUXUAQR-UHFFFAOYSA-N 453.322 5.115 0 50 JKAA Cc1cc(C(=O)N(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)c(C)n1[C@H](C)c1ccccc1 1875343783 UPKWJYKIUAWGDV-ZYNUUPFYSA-N 457.401 5.751 0 50 JKAA Cc1cc(=NCC(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)[nH]n1-c1ccc(Cl)cc1Cl 2325827983 VTUIAQNKUJIWPY-KRWDZBQOSA-N 459.421 5.397 0 50 JKAA O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCCCCC1 647390 GEOHILAKVDXPEQ-IRXDYDNUSA-N 471.321 5.322 0 50 JKAA O=C(Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1)c1cccs1 838324 ZRMKNWYOYJXOFR-UHFFFAOYSA-N 456.479 5.299 0 50 JKAA COc1cc(S(=O)(=O)Nc2ccccc2)ccc1NC(=O)c1ccc(Cl)cc1Cl 1133916 WQMBXPQOKCZWMN-UHFFFAOYSA-N 451.331 5.055 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)n2C)cc1 1179989 DSBUIUMCNKVBLH-UHFFFAOYSA-N 492.004 5.427 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)cc3)sc2c1 1506053 MKEQJOODVZTTOL-UHFFFAOYSA-N 477.611 5.309 0 50 JKAA O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc2c1)c1cc2ccccc2oc1=O 1777163 SNBMTRVLOMLOTE-UHFFFAOYSA-N 479.271 6.092 0 50 JKAA O=C(CSc1nnc(SCc2ccc(F)cc2)s1)Nc1cc(C(F)(F)F)ccc1Cl 1804782 JJWMKQZDAMOZOO-UHFFFAOYSA-N 493.960 6.373 0 50 JKAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1nc2ccccc2s1 1832980 MSPKGDQFHJLSQO-HHHXNRCGSA-N 458.652 6.910 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 1858930 YBUOLQCPLOZKMM-SSEXGKCCSA-N 477.560 5.411 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccc(Cl)c(Cl)c2)sc(C)c1-c1ccc(OC)cc1 2105396 NCYTVHABUDFLTH-UHFFFAOYSA-N 464.370 6.007 0 50 JKAA CC(C)c1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(-c4nnc(S)n4Cc4ccccc4)cc3N2)cc1 2791416 LDHJFHWIPUJWCE-TZIWHRDSSA-N 498.578 6.262 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 2836358 OYAUGGDZTUPFHV-UHFFFAOYSA-N 499.803 5.489 0 50 JKAA COc1cc(CNc2ccccc2Cl)cc(Br)c1OCC(=O)Nc1ccccc1 2855789 NSXJFPAAJIIDEZ-UHFFFAOYSA-N 475.770 5.741 0 50 JKAA O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1sc2ccccc2c1Cl 2868878 UFYIZXGRUCEVMV-UHFFFAOYSA-N 466.345 7.234 0 50 JKAA C[C@@H]1CCCCN1C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 4177662 QOWDZCORUJVAOD-WZRBSPASSA-N 477.350 5.382 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2cccnc2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccccc1)C2 12098546 ZSDONSXZSMVWRP-XMMPIXPASA-N 488.012 5.514 0 50 JKAA COCc1cc(C)nc2c1C(=O)N[C@@H](c1ccc(Br)cc1)N2c1ccc(F)cc1 12445434 WXANLIWEFCVIFW-HXUWFJFHSA-N 456.315 5.018 0 50 JKAA Cc1ccc(C)c([C@@H]2C[C@@H]([C@@H](C)c3ccccc3)Nc3c(C(=O)O)cc(Br)cc32)c1 12447139 IMXDIIJFEQFWHF-JBUDQFAYSA-N 464.403 6.884 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3ccccc3C)cnc2n1CC(C)C 14532472 OMXJIMIZRQLKJJ-UHFFFAOYSA-N 471.561 5.047 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC[C@@H](C)c3ccccc3)cnc2n1CC(C)C 14535937 FJBUHXCNSOCHTN-HXUWFJFHSA-N 499.615 5.732 0 50 JKAA O=C(N[C@@H](Cc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 15224147 BKNZWAJOKMJQBT-HHHXNRCGSA-N 487.492 6.833 0 50 JKAA in-vitro CN(C)c1cccc(OCc2nnc(SCc3cccc(Br)c3)n2-c2ccccc2)c1 15229701 AHEQHMUXUJSGMS-UHFFFAOYSA-N 495.446 5.967 0 50 JKAA O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 16392597 GMRKTQMKDXFAMW-UHFFFAOYSA-N 474.351 6.101 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(CCC1=C(C)CCCC1(C)C)CC2 19732593 KVLMXTDGOPNECH-MHZLTWQESA-N 454.054 7.221 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 19879125 PWOGYUGETJCDTK-WIOPSUGQSA-N 483.351 5.763 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccn(Cc3ccc(C)cc3)n2)sc2c1CC[C@H](C)C2 20367468 BIQJERLUNXAOOO-HNNXBMFYSA-N 454.621 5.022 0 50 JKAA Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc(O)c([N+](=O)[O-])c3)C2)c(O)o1 138426271 LGBCFHYSDCJQRR-LJQANCHMSA-N 492.431 5.644 0 50 JKAA Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/c3ccc(Br)cc3)cc2)cc1 146422695 UDHCDVGKGPSNLA-BQYQJAHWSA-N 454.411 8.706 0 50 JKAA in-vitro Clc1ccc(-c2nc(N3N=C(c4ccccc4)C[C@@H]3c3ccco3)nc3ccccc23)cc1 170614107 UMNAMTJGOWPFRZ-XMMPIXPASA-N 450.929 6.899 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3cccc(OC)c3OC)C2)c1 170615672 HWCFOZGJGBLQQB-HSZRJFAPSA-N 480.948 5.366 0 50 JKAA COc1ccc2nc3c(cc2c1)[C@H](OC(C)=O)n1nc(-c2ccc(Cl)cc2Cl)nc1S3 221529507 KJCFSNXVMJPHHJ-FQEVSTJZSA-N 473.341 5.383 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1OC 239309619 HTFPJNXJPYOBMF-YKSBVNFPSA-N 473.331 6.392 0 50 JKAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(F)cc1 328599490 SKJJVOHRFPLSPN-NRFANRHFSA-N 473.367 5.437 0 50 JKAA Cc1ccc2c(c1)N(C(=O)COc1ccc3c(C)cc(=O)oc3c1)C(C)(C)C[C@]2(C)c1ccccc1 1848442485 ZFFGMSJXLQXQNN-WJOKGBTCSA-N 481.592 6.310 0 50 JKAA CC1(C)OCC[C@H]1n1nc(-c2cccc(COc3ccccc3)c2)nc1-c1cccn(C2CC2)c1=O 1875348819 DFHFHALNKGBCGT-RUZDIDTESA-N 482.584 5.428 0 50 JKAA Brc1csc(-c2nc(-c3nc(-c4cccc(OCc5ccccc5)n4)no3)cs2)c1 1875353208 XTHNMGNLOWTMIR-UHFFFAOYSA-N 497.399 6.325 0 50 JKAA COc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1Br 623780 FRVOTFISYMIKJP-UHFFFAOYSA-N 457.715 5.097 0 50 JKAA COc1cc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)ccc1OCc1ccc(C)cc1 1118867 LMFVAJCAMJTOQH-UHFFFAOYSA-N 467.034 5.734 0 50 JKAA Cc1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c1C 1138544 LHUDHWCOWGBGNI-UHFFFAOYSA-N 496.938 5.810 0 50 JKAA c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncn4nc(-c5ccncc5)nc4c23)cc1 1142900 LZPSXABEJCBIMS-UHFFFAOYSA-N 468.520 6.116 0 50 JKAA O=c1oc2ccccc2cc1-c1csc(-c2cc3cc(Br)ccc3oc2=O)n1 1228996 DZUQAUVTAMPHSM-UHFFFAOYSA-N 452.285 5.452 0 50 JKAA COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C)c1-c1ccc(Cl)cc1Cl 2103711 OXEAPRURVPJMST-UHFFFAOYSA-N 488.348 6.176 0 50 JKAA Cc1ccc(Cl)cc1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccccc1 2699179 QCNUQNHXBARUTH-UHFFFAOYSA-N 483.014 6.100 0 50 JKAA aggregator O=C(NCc1ccc(Cl)cc1)c1ccc(COc2ccc(I)cc2)o1 2764151 PMQCZLUQDACMDO-UHFFFAOYSA-N 467.690 5.047 0 50 JKAA Cc1ccc2c(C(=O)NCCCn3nc(C(F)(F)F)cc3C3CC3)cc(-c3ccccn3)nc2c1C 2867721 QEODZNUKRCADGV-UHFFFAOYSA-N 493.533 5.826 0 50 JKAA CN(c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 2884090 CEJYJDRUUSXXOJ-UHFFFAOYSA-N 469.777 5.724 0 50 JKAA CCC(C)(C)c1ccc(OCCCCCCN2CCN(c3ccc(C)c(Cl)c3)CC2)cc1 4217531 LRQIJOWDNRNLDY-UHFFFAOYSA-N 457.102 7.097 0 50 JKAA in-man CCCCc1ccc(-c2cc(C(=O)NCc3cccnc3)c3cc(Br)ccc3n2)cc1 8450746 FFZMTRDZQUKNQT-UHFFFAOYSA-N 474.402 6.332 0 50 JKAA O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccc(Cl)cc1[C@H]1CC(c3ccco3)=NN12 8798562 FMDWZUMVTLZOKW-DYESRHJHSA-N 470.710 5.044 0 50 JKAA Fc1ccc(CSc2nnc(C3CCN(Cc4cccc(F)c4)CC3)n2C[C@@H]2CCCO2)cc1 11813264 AHPGASWAYWPQMY-DEOSSOPVSA-N 484.616 5.407 0 50 JKAA O=C(c1ccoc1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 12325214 DHRUTFNDUVHJGZ-QHCPKHFHSA-N 467.949 5.583 0 50 JKAA CCOCCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 12332253 KZXUNHOWKASYJR-QFIPXVFZSA-N 489.062 5.407 0 50 JKAA Cc1ccc([C@@H](C)CCN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)o1 12333497 JUGAEDWXEVYXEA-IBGZPJMESA-N 482.646 5.000 0 50 JKAA COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(Cc2ccco2)C(=O)[C@H]2CCCO2)c1 15006040 OKXHQGLEFOOLIN-AREMUKBSSA-N 486.568 5.528 0 50 JKAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccccc2-c2ccco2)CC1 15067645 NVJTWDLZONWOAT-GDLZYMKVSA-N 479.624 5.937 0 50 JKAA O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 16392342 RGHXPVPEMFWDSL-UHFFFAOYSA-N 484.603 5.844 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20602895 MEKMICMTRYRQIP-UHFFFAOYSA-N 494.350 6.753 0 50 JKAA COc1ccccc1C(c1c(C)nn(-c2ccccc2)c1O)c1c(C)nn(-c2ccccc2)c1O 100502618 YAQXNDCKXODUMB-UHFFFAOYSA-N 466.541 5.275 0 50 JKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1cccc(Br)c1)O2 100727264 RRFGEYFUOGSDMF-AHWVRZQESA-N 489.800 7.498 0 50 JKAA CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@H]12 101629625 TZUYGLZQKKJZOU-MPCVTRCCSA-N 491.587 5.801 0 50 JKAA COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c(OC)c1 111069407 MMZCJIUBMRKRDI-YLECIZBVSA-N 463.618 5.735 0 50 JKAA biogenic,in-vitro CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 239339029 LPIIKOGITYMZCS-BLKABHOGSA-N 477.582 5.819 0 50 JKAA O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1cccc(Br)c1 244691921 JLIXKQAOKIYEIN-NEWJYFPISA-N 458.355 5.692 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4ccc(Br)cc4[C@H]3C2)cc1 245380237 UQVBVONTMWGJNX-BWKNWUBXSA-N 495.373 5.717 0 50 JKAA CCOC(=O)c1c(NC(=O)C(C)C)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@H]1C2 248165877 OFXGVCHURKWEDK-FLUXDKCESA-N 481.658 6.098 0 50 JKAA biogenic CCOc1ccc([C@H]2C[C@@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(OCC)c(F)c2)cc1 1775964944 NASXFFMZELCOEU-FTJBHMTQSA-N 499.586 5.896 0 50 JKAA CCOC(=O)Nc1sc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)nc1-c1ccc(C)cc1 1857798835 CTSGXKMHEOITNA-ZWKOTPCHSA-N 455.967 6.083 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1F 1857801003 ZEMOZCKMJSUSPP-UHFFFAOYSA-N 496.542 5.889 0 50 JKAA Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc(Cl)cc3Cl)c(=S)o2)c1 622846 FGZPNWFKBNJKMI-UHFFFAOYSA-N 451.375 6.406 0 50 JKAA CSc1ccccc1NC(=O)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 646952 QDVQUHZBIPFPKK-SMDDNHRTSA-N 456.877 5.764 0 50 JKAA O=C(NC1CCCCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 647029 YKFRSWORQXXUAZ-WBVHZDCISA-N 461.315 5.913 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 656034 CDJMOJQMFOKHTI-UHFFFAOYSA-N 486.549 5.063 0 50 JKAA CCC(=O)N(CC[C@@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1)Cc1ccc(OC)c(OC)c1 856792 NHDLAVULCNPRAY-RPWUZVMVSA-N 453.623 5.822 0 50 JKAA biogenic CCOc1cc(C(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc(OCC)c1OCC 951830 YVGZDFSXKWWQRF-UHFFFAOYSA-N 455.551 5.625 0 50 JKAA Cc1ccc(C)c(Oc2coc3cc(OCC(=O)Nc4ccccc4C(C)C)ccc3c2=O)c1 958142 IEFFWZBOEUDTCT-UHFFFAOYSA-N 457.526 6.343 0 50 JKAA Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 1051325 WCJIVBGJYNUZEI-UHFFFAOYSA-N 495.402 5.442 0 50 JKAA COc1cc(NC(=O)CSc2ccc(Cl)cc2)ccc1NC(=O)c1ccccc1Cl 1140987 VBPCFXRMWYYSDM-UHFFFAOYSA-N 461.370 5.985 0 50 JKAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1Br 1164859 VRUKSEHJZPEHPZ-UHFFFAOYSA-N 453.336 5.661 0 50 JKAA CCOC(=O)C1=C[C@@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1ccc(OC)cc12 2060875 KNLVKQKCBXOMCE-QHCPKHFHSA-N 491.656 5.385 0 50 JKAA COc1ccc(CN2CCN(c3cc(C(C)(C)C)nc4c(-c5ccccc5)cnn34)CC2)cc1F 2231367 BNIXYSVESLEGOJ-UHFFFAOYSA-N 473.596 5.164 0 50 JKAA CSc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 2853812 YQNGFVQLLMCQGB-UHFFFAOYSA-N 461.008 5.280 0 50 JKAA COc1ccc(C(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1Br 2929485 YBRXASSQSRFTCX-UHFFFAOYSA-N 465.347 6.443 0 50 JKAA CC1(C)C[C@](C)(c2ccccc2)c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2N1 3878839 BSMRWVMKSVNGHN-PSXMRANNSA-N 493.694 8.970 0 50 JKAA CCC(CC)c1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc2s1 8603608 WBFYPIHKFULLBB-UHFFFAOYSA-N 482.993 5.539 0 50 JKAA N=C1S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1c1ccc(Cl)cc1Cl 8955570 DVADBILSGFTQFG-VVXFQORDSA-N 473.356 6.767 0 50 JKAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(NCc3cccc(-n4cccn4)c3)CC2)cc1 12168074 NLTXHLJEBJOXHK-UHFFFAOYSA-N 479.628 5.202 0 50 JKAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5ccccc5)CC4)ccc3o2)cc1OC 12453928 DHIHMSYLDGRKMJ-UHFFFAOYSA-N 486.568 5.186 0 50 JKAA CCCc1c(C(=O)N(C)Cc2cc3ccccc3s2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 15068080 JUKINWZJWOIRQK-UHFFFAOYSA-N 488.609 5.373 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc(Br)cs1 20214647 BQVYIWVWSUZZGG-UHFFFAOYSA-N 492.251 5.827 0 50 JKAA Cc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25577367 JNMOFGLXVRBRIR-VPUSJEBWSA-N 459.376 7.697 0 50 JKAA Cc1ccsc1C(=O)NC[C@@H](C)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55071807 HQAIKHWNODRPAF-HXUWFJFHSA-N 484.065 5.229 0 50 JKAA CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 101621153 VSUYPZIMYZCCMN-ITWZUIQWSA-N 491.587 5.801 0 50 JKAA CCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169619570 UUEFAIOTPFAUQT-GYHMKYFYSA-N 489.997 5.036 0 50 JKAA C[C@H](N[C@H](C)Cc1cccc(C(F)(F)F)c1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239302831 FPWRBYYVUCZOKC-TUQFDZMNSA-N 476.026 7.806 0 50 JKAA CSCC[C@@H](c1nnc2ccccn12)N1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N 252537075 KGBDSTGUTSLSDC-KRWDZBQOSA-N 497.049 5.563 0 50 JKAA Fc1cccc([C@H]2Cn3cnc(-c4nc(-c5ccc(OCc6ccccc6)cc5)no4)c3CO2)c1 263615660 DNRDQGZPTDSOLP-XMMPIXPASA-N 468.488 5.590 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)cc2)cc1 263639746 HCZOSTGMJHCLGN-UHFFFAOYSA-N 471.910 7.223 0 50 JKAA O=S(=O)(c1ccc(-c2csc(-c3ccc(F)cc3)n2)cc1)N1CCC(Cc2ccccc2)CC1 1857798546 MNZPMKBWYUEVJY-UHFFFAOYSA-N 492.641 6.260 0 50 JKAA COc1ccn2ncc(C(=O)O[C@@H](c3ccc(Br)cc3Cl)C(F)(F)F)c2c1 2325862138 KFRMSGFNEYCCCR-HNNXBMFYSA-N 463.637 5.219 0 50 JKAA O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccco3)c(NC(=O)c3ccco3)c2)cc1)c1ccco1 693121 WYLBFGSFUXMEGS-UHFFFAOYSA-N 497.463 6.015 0 50 JKAA Cc1ccc(O)c(NC(=O)c2nn3c(c2Br)N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)c1 866808 XSIUGLDGXIYDPK-RISCZKNCSA-N 485.260 5.165 0 50 JKAA COc1ccc(OC)c(C(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)c1 1077005 MLVQXECDPCDHNI-UHFFFAOYSA-N 475.570 5.147 0 50 JKAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(Cc2ccncc2)cc1 1150775 PLDQQFMZORBVFJ-UHFFFAOYSA-N 492.000 5.160 0 50 JKAA Cc1c(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cccc1-c1nc2ncccc2o1 1205055 SRQXHYCZASWVIS-UHFFFAOYSA-N 464.308 7.017 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl 1232946 PSVVTFWMAIMIDO-AWEZNQCLSA-N 489.614 5.545 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1COc1ccc(NC(C)=O)cc1 1239456 OMJNHHOTHQLHNZ-GDLZYMKVSA-N 493.563 6.004 0 50 JKAA CC(C)(C)c1ccc(OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2079411 UQHCIRHUKDBCKH-UHFFFAOYSA-N 460.371 7.181 0 50 JKAA CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c3ccccc13)Nc1ccc(Br)cc1-2 2087103 CALIAIHQDBCQJX-NRFANRHFSA-N 495.402 6.078 0 50 JKAA CCOc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1 2087107 DIDLRWQQPLAFSF-HSZRJFAPSA-N 476.989 6.386 0 50 JKAA COc1cc(COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc(OC)c1OC 2212705 HVYYPJUQKMOJCE-UHFFFAOYSA-N 452.890 5.718 0 50 JKAA COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)ccc1OCc1ccccc1 2488892 IWWYXLAKVBPEQM-DEOSSOPVSA-N 496.544 5.587 0 50 JKAA CC(C)(C)OC(=O)Nc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(=O)O)c1 2526796 KNYZSHDTFJANSS-UHFFFAOYSA-N 474.513 6.093 0 50 JKAA CCCCn1c(S)nnc1-c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(C(C)C)cc1)N2 2791289 MSTKBNXELUUMJN-AEFFLSMTSA-N 464.561 6.014 0 50 JKAA CCOc1ccc(OCc2ccc(-c3nnc(S)n3-c3ccc(OC)cc3OC)cc2)cc1 2793466 AKNOMNYCJSDFOV-UHFFFAOYSA-N 463.559 5.218 0 50 JKAA O=C(Nc1ncn(Cc2c(F)cccc2Cl)n1)c1ccc(COc2ccc(Cl)cc2Cl)o1 2795600 QQLMOAWPCXAQFM-UHFFFAOYSA-N 495.725 5.850 0 50 JKAA O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1c(F)c(F)cc(F)c1F 2808848 MGSYDTVZXLTZBW-UHFFFAOYSA-N 459.371 5.032 0 50 JKAA Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c(C)c1 2824237 ALAJHWWPMWKBRO-SFHVURJKSA-N 489.666 5.980 0 50 JKAA CCOc1ccc(-c2c(=O)n(OCc3ccc(C(C)(C)C)cc3)c3ccccc3[n+]2[O-])c(OCC)c1 2864181 OQPMHGOVWZUPAW-UHFFFAOYSA-N 488.584 5.026 0 50 JKAA CCOP(=O)(OCC)[C@H](Nc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1OC 2870162 NXDZOBUXINNBON-SFHVURJKSA-N 486.254 7.398 0 50 JKAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1OC 2890785 XCJOEGPGTRESQD-VWLOTQADSA-N 486.351 5.018 0 50 JKAA COc1cccc(OC)c1C(=O)NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1 11786284 OOPHGPFFVCCZPG-UHFFFAOYSA-N 484.597 5.026 0 50 JKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc4ccccc4c3)cs2)cc1OC 13590140 FZEBOPIEUGSZSO-DEOSSOPVSA-N 497.645 7.398 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)cc1 14990233 LULFCFLEMRYVJQ-XMMPIXPASA-N 471.644 5.048 0 50 JKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1Br)O2 34836437 GGRAELWWKQMDLJ-RBBKRZOGSA-N 484.191 6.454 0 50 JKAA S=C1Nc2ccccc2-c2ccccc2NC(=S)Nc2ccccc2-c2ccccc2N1 43199383 GVMHPPQEENVYSW-UHFFFAOYSA-N 452.608 6.952 0 50 JKAA CSc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 55073482 YGRCJFYVVFXZIC-UHFFFAOYSA-N 482.078 5.962 0 50 JKAA Fc1ccc(C(CCCN2CC=C(Oc3ccc(F)cc3F)CC2)c2ccc(F)cc2)cc1 95918222 MVNAWLTYSZZPBK-UHFFFAOYSA-N 455.495 6.824 0 50 JKAA Cc1sc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)c(C(=O)NCc2ccco2)c1-c1ccccc1 239402832 RFJLOACBINKFCY-MOXQZVSFSA-N 490.581 5.098 0 50 JKAA Cc1cc(OC(=O)[C@H]2CC[C@H](CNC(=O)OCc3ccccc3)CC2)c2c(C)cc(=O)oc2c1 252695342 YMUKQWICFQJKPK-XUTJKUGGSA-N 463.530 5.048 0 50 JKAA biogenic CCCC(=O)O[C@@H]1C=C2C(Cl)=C[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1 254438495 WMNKNTNQPACBNC-UTMUIHRMSA-N 477.041 5.895 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3cccc4cccnc34)C2=C1O 888089686 XORNAZRTHYRXGS-XMMPIXPASA-N 450.542 5.695 0 50 JKAA CCCCN=c1c(N(C2CCCCC2)C2CCCCC2)c1N(C1CCCCC1)C1CCCCC1 1501018275 WNYVDRKZSLSJLX-UHFFFAOYSA-N 467.786 8.207 0 50 JKAA COc1ccc(CO[C@H]2CC(C)(C)C[C@H](Sc3ccccc3)C=C3CC[C@H]2C3(C)C)cc1 1501071675 GXHJWJZBFWFRJM-PFBJBMPXSA-N 450.688 7.924 0 50 JKAA Cc1noc2nc(-c3ccccc3)cc(C(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)c12 1775942502 VNRCPKVWYCAJNS-XYWHTSSQSA-N 480.568 5.143 0 50 JKAA COc1ccc(-c2oc3cc(O)c4c(=O)c(-c5ccc(OC)cc5)coc4c3c2CC(=O)O)cc1 1848443028 SHRGLTDNWDCWFP-UHFFFAOYSA-N 472.449 5.223 0 50 JKAA Cc1cccc(F)c1C(=O)N1CC[C@@H](c2cn(-c3ccc(Br)cc3F)nn2)C[C@@H]1C 1875337796 FZRGGBCBETZFDU-LSDHHAIUSA-N 475.337 5.025 0 50 JKAA CSCC[C@H](NC(=O)Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)c1nc2ccccc2[nH]1 2049513369 HIBUJJGWXLLRHJ-QFIPXVFZSA-N 499.592 5.858 0 50 JKAA CCc1sc(NC(=O)c2cc(Br)c(Br)s2)nc1-c1ccccc1 653957 BFBRUEWUEGGXLU-UHFFFAOYSA-N 472.227 6.211 0 50 JKAA Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1NC(=O)c1cccc(Br)c1 1113329 ORJKYUKNFFHHJL-UHFFFAOYSA-N 472.346 5.576 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1cccc(SC)c1)S(=O)(=O)c1ccc(C)cc1 1152914 JNYMAQCNJJHMQD-UHFFFAOYSA-N 454.617 5.113 0 50 JKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 1167369 ZGNZKZLRWCXUOD-UHFFFAOYSA-N 474.314 6.473 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C)cc1 1174381 JFKBOEOWVRSFEP-UHFFFAOYSA-N 492.519 5.247 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccccc2Cl)cc1)c1cccc(I)c1 1180182 RVNGRLDKUDTWPC-UHFFFAOYSA-N 476.701 5.449 0 50 JKAA Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCCC4)c3ccccc3n2)c1 2082034 FNQPZAJPJPFSQM-UHFFFAOYSA-N 498.648 7.358 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc(CC)cc3C(=O)OC)c3ccccc3n2)s1 2112204 CKHGVZNEMHTGMM-UHFFFAOYSA-N 450.585 6.189 0 50 JKAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)s2)cc1 2390718 FMVONNNLKJEFLU-UHFFFAOYSA-N 479.652 6.237 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc(C(=O)OC)c1C 2767792 RBCLLACYIBCMOP-UHFFFAOYSA-N 451.953 5.530 0 50 JKAA O=C(Nc1ccc(I)cc1C(F)(F)F)c1ccc(-c2ccccc2)cc1 2850644 DOBWVJHKEGSMPQ-UHFFFAOYSA-N 467.228 6.229 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)n1 2879383 WVSHSIFXYMXUMP-UHFFFAOYSA-N 482.491 5.282 0 50 JKAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4C(F)(F)F)c3N2)cc1 2945121 TZVYXLGXPKHIIR-QZTJIDSGSA-N 468.401 6.123 0 50 JKAA C[C@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 2991869 RQWIIRBWEIJBFT-INIZCTEOSA-N 496.938 5.432 0 50 JKAA O=C(c1ccco1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2cc(F)ccc2F)CC1 12051864 RASRVHGJSCMJDW-AREMUKBSSA-N 464.556 5.686 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 12360222 SBLRKKPNEVCPJI-UHFFFAOYSA-N 456.851 6.183 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cccs4)c(Cl)c3n2)cc1 12844320 RPVHQNGHNOCJDH-UHFFFAOYSA-N 466.872 5.069 0 50 JKAA O=C(Cc1ccccc1)NC(NCCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F 19848256 NIGRQVPSUXDASE-UHFFFAOYSA-N 462.478 5.362 0 50 JKAA O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1-c1ccc(Cl)c(Cl)c1)CCCC4 20171749 HEGHAVOVQFCTJB-UHFFFAOYSA-N 487.412 5.018 0 50 JKAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 20568963 UVYGFPHZEFMPBH-GFCCVEGCSA-N 497.853 5.011 0 50 JKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3cccc(OC(F)F)c3)cc(C(F)(F)F)c12 20615508 OVDIOSOCIITLMQ-UHFFFAOYSA-N 463.362 5.714 0 50 JKAA CN(Cc1nn(C)c(Cl)c1Cl)C(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20615891 CIHRPKVAGKJNGO-UHFFFAOYSA-N 488.322 5.418 0 50 JKAA Cc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577373 JNMOFGLXVRBRIR-XNMGPUDCSA-N 459.376 7.697 0 50 JKAA Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](c4nc5ccccc5[nH]4)C(C)C)c(C)c3cc12 334162458 UKXSNPCIZRFCRI-XMMPIXPASA-N 471.557 5.787 0 50 JKAA O=C1C[C@@H](c2coc3ccc(Cl)cc3c2=O)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415556 PFFTWHXTDVVUMK-GOSISDBHSA-N 472.903 6.063 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc4c(c3)OCO4)C2=C1O 888089530 KWYLMCVCJSCXNS-DEOSSOPVSA-N 457.530 5.266 0 50 JKAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccn1 1857798773 AKWBEVVAVUVASV-UHFFFAOYSA-N 463.364 6.814 0 50 JKAA CCn1c(COc2ccc(Cl)cc2)nnc1N1CCC(c2nn(-c3ccccc3)cc2F)CC1 1875333959 RGZVRDKFFRQBPS-UHFFFAOYSA-N 480.975 5.239 0 50 JKAA Cc1nc(Cl)c(C)c(=NCC2(C)CCC(NC(=O)[C@H]3CCC[C@@H]3c3ccccc3)CC2)[nH]1 1875337704 CRPWYOIZMOSCJA-YPHDTHBOSA-N 455.046 5.230 0 50 JKAA CCOC(=O)[C@@H](Cc1cc(Cl)sc1Cl)NC(=O)[C@@H](c1ccccc1)c1ccccc1C 1875347060 PZTMPNUDZCYYLE-CTNGQTDRSA-N 476.425 5.786 0 50 JKAA O=C(N[C@H]1CN(C(=O)c2ccc(Cl)cc2F)CCc2ccccc21)c1ccc(Cl)cc1Cl 1875347446 UURAWZDNQVLTBR-QFIPXVFZSA-N 491.777 5.956 0 50 JKAA O=C(Nc1ccccc1)Nc1cccc(CNC(=O)[C@@H]2CCn3c(cnc3C3CCCCC3)C2)c1 2325878610 WEUURJOAKXMOPK-JOCHJYFZSA-N 471.605 5.454 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(OC)cc3OC)cc12 637447 QROFWYGXMYNHBR-UHFFFAOYSA-N 464.905 5.080 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1cccc(C(=O)Nc2ccccc2C(F)(F)F)n1 695691 FZFSPSRKGWWPHD-UHFFFAOYSA-N 453.342 5.624 0 50 JKAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)c1ccccc1 839580 CEJCDKKZNBSLLW-UHFFFAOYSA-N 472.566 5.697 0 50 JKAA O=C(NCc1ccccc1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865762 PUFVPPYFBUFVMN-TZMCWYRMSA-N 485.329 5.297 0 50 JKAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccccc1F 1066304 ZXFXTFSDTHZWEW-UHFFFAOYSA-N 453.568 5.267 0 50 JKAA Cc1cccc(OP(=O)(Nc2ccc(I)cc2)Oc2cccc(C)c2)c1 1859858 HYSVHBASDIHHAD-UHFFFAOYSA-N 479.254 6.586 0 50 JKAA NC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1ncnc2sc3c(c12)CCCC3 1895985 QEVYEAZFJJICHZ-UHFFFAOYSA-N 480.640 5.128 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3Cl)nc3ccccc3c2=O)cc1 2262927 WZZBJVUDBRWZCD-UHFFFAOYSA-N 479.989 5.395 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1OC 2818604 HISBELVIZFPGFJ-UHFFFAOYSA-N 454.379 5.258 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)c1C 2837687 XEFMFVLEPVDBNK-UHFFFAOYSA-N 466.969 6.074 0 50 JKAA CCOc1cc(C=O)cc(I)c1OCCCOc1ccc(Cl)cc1 2866719 IRVCKBXDOOTDIB-UHFFFAOYSA-N 460.695 5.004 0 50 JKAA Cc1ccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3)cc2)cc1C 2924895 DUTTXNZDWCHRPA-UHFFFAOYSA-N 464.565 7.217 0 50 JKAA CC[C@@H](C)NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccccc1Cl 2962216 RLDKNBKBTXROLE-CQSZACIVSA-N 472.035 5.320 0 50 JKAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1 3002810 WNUOZPDBTKIUJQ-UHFFFAOYSA-N 489.852 5.287 0 50 JKAA COc1ccc(-n2c(/C=C/c3c(C)n(C)c4ccc(OC)cc34)nc3ccccc3c2=O)cc1 8431499 JUAVHUITEHMQOE-JQIJEIRASA-N 451.526 5.373 0 50 JKAA CC[C@H](OC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Br)cc12)C(=O)c1ccccc1 8721660 CPITYLKNOUQNJT-VWLOTQADSA-N 488.381 6.791 0 50 JKAA CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)Nc1ccc(Br)cc1 9510931 OITHNNNIGWHOAY-UHFFFAOYSA-N 459.428 6.524 0 50 JKAA in-vivo O=C1CC[C@](CCC(=O)N2CC[C@H](c3ccccc3Cl)C2)(Cc2ccc3ccccc3c2)N1 11787170 HBDZBIGSJKGNGH-FIPFOOKPSA-N 461.005 5.481 0 50 JKAA COc1cc(CNCc2cc3ccc(SC)cc3nc2-c2cccs2)cc(OC)c1OC 11790391 WXTWKMSPEZIPNX-UHFFFAOYSA-N 466.628 6.001 0 50 JKAA Cc1nc([C@H](C)NC2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)cs1 11881606 GPJRORBQEMAPAZ-NRFANRHFSA-N 476.690 6.123 0 50 JKAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)c1cccc(Cn3nc(C)cc3C)c1)O2 12244838 UDBFROYWJQBMCP-AREMUKBSSA-N 479.580 5.151 0 50 JKAA Cc1cccc(N[C@H]([C@H](Nc2cccc(C)c2)n2nnc3ccccc32)n2nnc3ccccc32)c1 15771270 FDLQSOPQWQJNGW-HNRBIFIRSA-N 474.572 5.714 0 50 JKAA CCOc1ccccc1N1CCN(C(=S)Nc2sc(-c3ccccc3)cc2C(=O)OC)CC1 16345635 XYABPMXSZUODHH-UHFFFAOYSA-N 481.643 5.119 0 50 JKAA Cc1sc2nc(SCc3ccccc3C(F)(F)F)n(Cc3ccccn3)c(=O)c2c1C 20343398 HZLFLSWMFXZGPL-UHFFFAOYSA-N 461.534 5.829 0 50 JKAA Cc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)c2C(=O)OC(C)C)c(C)c1 20357097 KHNBKIUYAQHJAV-LEWJYISDSA-N 468.018 6.993 0 50 JKAA Cc1ccccc1-c1cc(C(=O)N2CCN(c3ccccc3F)CC2)c2cccc(Cl)c2n1 20419088 BRTDMVXUKOFPIM-UHFFFAOYSA-N 459.952 5.965 0 50 JKAA COc1ccc(OC)c(C(c2c(C)nn(-c3ccccc3)c2O)c2c(C)nn(-c3ccccc3)c2O)c1 100657780 QRBHFBWSTGSRAD-UHFFFAOYSA-N 496.567 5.283 0 50 JKAA CC1(C)C=C(CN2CCN(Cc3ccccc3)CC2)c2ccccc2N1C(=O)c1ccccc1 226854899 UKMNFHCTUVEYPC-UHFFFAOYSA-N 451.614 5.327 0 50 JKAA CC[C@H](C)c1ccc([C@@H](C)NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 229877758 ZYNNNDGUBJAXQM-LOBHCGNGSA-N 485.470 5.727 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2OC)cc1Cl 248377605 HFJKFXYFHHDHTK-IDISGSTGSA-N 494.975 6.007 0 50 JKAA COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(F)cc6)coc5c43)c(=O)c2c1 253402201 GDJOSKAONNYFSP-GOSISDBHSA-N 484.435 5.155 0 50 JKAA biogenic CC(C)(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 256030403 WVLWZZCFWILNRA-VHBXCGMBSA-N 498.623 5.301 0 50 JKAA CC1=C[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC(=O)C(C)=C[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC1=O 271775364 LAJRJVDLKYGLOO-ZCEOMKPZSA-N 498.620 5.502 0 50 JKAA biogenic,in-vitro O=C(COc1ccc(-c2ncccn2)cc1CN1CCCCCC1)NCc1cccc2ccccc12 299764262 SLFOUOOGFAJMGG-UHFFFAOYSA-N 480.612 5.368 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(F)cc2)cc1 1775975353 HNULRNPWXCXNFH-UHFFFAOYSA-N 457.549 6.033 0 50 JKAA C[C@H](NC(=O)C(=O)N1CCO[C@H](c2ccccc2Cl)C1)c1ccc(Oc2ccccc2)c(F)c1 1875290143 ZTMOERZGGDYHEN-XDHUDOTRSA-N 482.939 5.049 0 50 JKAA COc1ccccc1Oc1cc(-c2nc(C[C@H]3CC4(CCC4)CO3)n(Cc3cccs3)n2)ccn1 1875349031 KNKCVVUHLBWNLO-FQEVSTJZSA-N 488.613 5.753 0 50 JKAA CO[C@@H](CNc1ncccc1C(=O)N1CCCc2cc(F)ccc21)c1ccc(F)c(C(F)(F)F)c1 1875361287 WIMIIOJFPQOEDP-QFIPXVFZSA-N 491.460 5.771 0 50 JKAA O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)N[C@@H](CN1CCCC1)c1ccccc1 2325850177 OGONAMXMDCRBIF-DEOSSOPVSA-N 496.533 5.916 0 50 JKAA Brc1ccc(SCCCc2nc(-c3ccc(Oc4cccnc4)cc3)no2)cc1 2325878538 TWPLPQYCXLZRHK-UHFFFAOYSA-N 468.376 6.411 0 50 JKAA COc1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)c1 731797 KGJWVWUEBFHOHB-UHFFFAOYSA-N 498.029 5.329 0 50 JKAA COc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c(OC)cc1Cl 1112192 IDPLGEYPSWPMPO-UHFFFAOYSA-N 462.889 5.553 0 50 JKAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(Cl)cc1 1144484 GJAQJPLPPMEXGI-UHFFFAOYSA-N 483.804 5.476 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)cc4)nc3c2)cc1Br 1209822 PFQDSDKCBOIBDP-UHFFFAOYSA-N 467.319 5.917 0 50 JKAA Cc1ccc(Oc2coc3cc(OC(=O)c4cccc(Br)c4)ccc3c2=O)cc1 1776883 KCDVOOLCTLDFHF-UHFFFAOYSA-N 451.272 5.875 0 50 JKAA O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCc2c1[nH]c1ccc(Br)cc21 1836232 HLFOHUPFWMDBAH-NRFANRHFSA-N 459.387 6.256 0 50 JKAA Cc1cccc(C)c1NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 1896053 GVFSCQJCTKUTDD-UHFFFAOYSA-N 497.645 6.462 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c3ccccc13)N(C(C)=O)c1ccccc1-2 2094906 ZCNRYSWTSUWOAI-SANMLTNESA-N 486.597 6.037 0 50 JKAA CC(C)n1c2ccccc2c2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)nc21 2186106 SGHDQKFKDJCSGJ-UHFFFAOYSA-N 453.571 6.017 0 50 JKAA O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 2326272 NXWAUEVYBBWKAJ-UHFFFAOYSA-N 469.342 5.719 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nc2sc3c(c2c1=O)CCCC3 2373812 AVROHHAQFISQOX-UHFFFAOYSA-N 492.464 5.158 0 50 JKAA COCCCn1c(S)nnc1-c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(C(C)C)cc1)N2 2791982 QXUFOGXSXDGUMD-FUHWJXTLSA-N 480.560 5.251 0 50 JKAA O=S(=O)(Nc1nc2ccccc2nc1Sc1nc2ccccc2s1)c1ccccc1 3321933 ZUINIKUMHAQBEL-UHFFFAOYSA-N 450.570 5.192 0 50 JKAA O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1 8614318 MEUYDYPUCMTZEH-UHFFFAOYSA-N 479.989 5.154 0 50 JKAA Cc1cccc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@@H]3CCCO3)CC2)n1 11912871 LLVYHZPARWLTSC-DEOSSOPVSA-N 469.699 5.213 0 50 JKAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCc1ccc(C(F)(F)F)cc1 11966710 CLYVSECNZQDODK-VWLOTQADSA-N 454.492 5.147 0 50 JKAA O=C(C1CCCCC1)N(Cc1ccc(OCc2ccc3c(c2)OCO3)cc1)C[C@@H]1CCCO1 11999664 OJJQPCQMVVLMHN-DEOSSOPVSA-N 451.563 5.082 0 50 JKAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N(C)Cc3ccsc3)cc(NC(C)=O)c21 12184736 OAFWIBZWMJAHME-UHFFFAOYSA-N 450.539 5.154 0 50 JKAA COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2Cl)cc1OC 12292205 VCCCSYKCIVDQRM-VWLOTQADSA-N 467.949 5.162 0 50 JKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)n1 12380888 XXMZVLMKQIPWLX-GASCZTMLSA-N 474.344 5.200 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccccc3)cnc2n1CC(C)C 14537786 NJHBUAHIELJSSH-UHFFFAOYSA-N 470.573 5.272 0 50 JKAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NC[C@@H](C)c3ccccc3)cnc2n1C 14743918 YBKIUEAFTQGGSB-LJQANCHMSA-N 470.573 5.147 0 50 JKAA Cc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc1 14970772 GDBLFNXEUGNGTG-UHFFFAOYSA-N 454.545 5.993 0 50 JKAA O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1ccc(-c2ccccc2)cc1 17838114 OLWUIWDIZSBGAG-QYVRTBTHSA-N 485.539 5.151 0 50 JKAA Cc1cc2nc(-c3ccc(C)c(NC(=O)c4cc(Br)ccc4Cl)c3)oc2cc1C 21578533 SFUSUPMAUFTSKK-UHFFFAOYSA-N 469.766 7.088 0 50 JKAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cccc4ncccc24)CC3)c1 23128415 SVAKAHIUZMOVOD-HHHXNRCGSA-N 496.659 5.019 0 50 JKAA Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2 113142414 VVWJIRQQIVAXKX-IBGZPJMESA-N 498.475 5.818 0 50 JKAA N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCCc1nc(-c2cccs2)no1 253535823 GJDLIAVNNNHPSW-UHFFFAOYSA-N 484.006 5.770 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc3ccccc3s1)C2 254853576 HIUJBOREGQZJEY-BIXQQVFJSA-N 475.614 6.466 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 257350634 YVXZAWFNDQLXBU-ONDJQRKOSA-N 492.788 9.333 0 50 JKAA CN(C)C[C@H](c1ccccc1)N(C)C(=O)[C@@H](Oc1cccc(Cl)c1Cl)c1ccccc1 2325827995 WCNPUGYNYVAGGF-QPPBQGQZSA-N 457.401 5.875 0 50 JKAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C 655585 CYSSJPNANHLEEG-UHFFFAOYSA-N 480.461 6.198 0 50 JKAA COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(OC)c1 1072763 HDXCYLGGYLIGSY-UHFFFAOYSA-N 474.966 5.027 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1115926 AZDMWSCTLYMFCF-QGZVFWFLSA-N 458.967 5.234 0 50 JKAA O=C(COc1ccc(Cl)cc1Cl)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1 1164946 SGIMWAZLEBNDRG-UHFFFAOYSA-N 459.281 5.018 0 50 JKAA COc1ccccc1C(=O)Nc1c(C(=O)Nc2ccc(C)c(C)c2)sc2nc(C)cc(C)c12 1428487 VSARYKSYLRTYTG-UHFFFAOYSA-N 459.571 6.043 0 50 JKAA COc1ccc(/C=C/C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc1OC 2060051 VVOZMHBSPMDSET-ONNFQVAWSA-N 488.359 5.545 0 50 JKAA CCOc1ccc(OCc2cccc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)c2)cc1 2114570 MIYVAQZTTQWLDH-UHFFFAOYSA-N 469.585 6.087 0 50 JKAA C[C@H]1CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(OC(F)(F)Cl)cc2)S1 2192034 HLIPZHIEPMKJPF-JTQLQIEISA-N 480.751 6.691 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c(C)c1 2390730 YWUAUXGSZPGJHQ-UHFFFAOYSA-N 494.414 5.496 0 50 JKAA O=C1OC(c2ccccc2)=N/C1=C\c1cn(Cc2ccc(Br)cc2)nc1-c1ccccc1 2768554 FQWSWBILSBZPPS-HAHDFKILSA-N 484.353 5.705 0 50 JKAA COc1ccccc1OCCn1c(C)c(/C=C2/N=C(c3ccccc3)OC2=O)c2cc(C)ccc21 2813700 FTDDKRULDRIAOE-HKOYGPOVSA-N 466.537 5.690 0 50 JKAA Cc1cc(=O)oc2cc(OCCSc3nnc(-c4ccc(Br)cc4)o3)ccc12 2829373 FKMGJCGFSZZXTM-UHFFFAOYSA-N 459.321 5.085 0 50 JKAA O=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1 2864376 PLGGFTPBFZEEBI-UHFFFAOYSA-N 496.544 5.593 0 50 JKAA Cc1c(Cl)cccc1NC(=O)c1oc2ccc(S(=O)(=O)N3CCCCCC3)cc2c1C 3047767 QQYMMFNSYWUZFC-UHFFFAOYSA-N 460.983 5.520 0 50 JKAA O=C(c1ccco1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2cccnc2)CC1 11790943 GIXMWIAWHQRVPQ-GDLZYMKVSA-N 494.639 5.593 0 50 JKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3csc(-c4cccs4)n3)C2)c1 11813914 WYUJNBHYWJBYNX-IBGZPJMESA-N 460.628 5.965 0 50 JKAA Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12 14025557 AQSSMEORRLJZLU-UHFFFAOYSA-N 475.980 5.577 0 50 JKAA CSc1ccc2cc(CN(CCN(C)C)C(=O)c3csc(C)n3)c(-c3cccs3)nc2c1 14882687 NQJMCNSDBQMFRH-UHFFFAOYSA-N 482.700 5.654 0 50 JKAA O=C(C(=O)N1CCC(n2c(-c3cccc4ccccc34)nc3cccnc32)CC1)c1ccccc1 14977559 DGDFNNIDBAVOMZ-UHFFFAOYSA-N 460.537 5.298 0 50 JKAA COc1ccc(Cl)cc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccc(Cl)cc3)nc2O1 15015908 BWYDWGJWBPXZPX-JOCHJYFZSA-N 497.407 6.649 0 50 JKAA Cc1cccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)o2)c1 17137984 JMTXJWGUDHKTMA-UHFFFAOYSA-N 452.561 5.120 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)NC3CCN(Cc4ccccc4)CC3)cc(-c3ccccc3)nc12 20295526 PNJFZWBJZLBIEH-UHFFFAOYSA-N 470.016 6.258 0 50 JKAA O=C(c1ccccc1)[C@H](CCCC[C@H](C(=O)c1ccccc1)N1CCCCC1)N1CCCCC1 23634460 DZJVYYUUZFCXQS-HNRBIFIRSA-N 460.662 6.022 0 50 JKAA CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 101629642 QMZHOGLQJRSSST-VMGOQZOXSA-N 481.979 6.056 0 50 JKAA CCCC[Sn](CCCC)(CCCC)c1c(F)c(F)c(F)c(F)c1F 170176923 JHHIELWIJDNKDR-UHFFFAOYSA-N 457.115 6.438 0 50 JKAA Cc1ccc(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccc(C)cc4n3)cc2)c(C)c1 170620219 KFSYFYQHHLDLGV-UHFFFAOYSA-N 458.565 7.218 0 50 JKAA c1ccc(CC(Cc2ccccc2)(C2=N[C@H](c3ccccc3)CO2)C2=N[C@H](c3ccccc3)CO2)cc1 210085969 VUHWEWXNPGCLJE-KYJUHHDHSA-N 486.615 6.798 0 50 JKAA COc1ccc2nc3c(cc2c1)[C@@H](OC(C)=O)n1nc(-c2ccc(Cl)cc2Cl)nc1S3 221529452 KJCFSNXVMJPHHJ-HXUWFJFHSA-N 473.341 5.383 0 50 JKAA CC(C)(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226842628 KSVSTAIYMSQLPT-RBZQAINGSA-N 495.406 6.342 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239038967 FFBDKAHSRPPZGY-NQDKFLQJSA-N 486.877 5.169 0 50 JKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 245204478 BZXULBWGROURAF-BXNIJLRASA-N 456.711 7.234 0 50 JKAA biogenic CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3=O 253388516 BVJDDPRBYGBPKD-PYGHATMUSA-N 456.711 6.764 0 50 JKAA biogenic Cc1ccc(CNc2nc(CN3CCC(c4nc5ccccc5o4)CC3)nc3ccccc23)o1 299759588 NJDQHURONILWND-UHFFFAOYSA-N 453.546 5.664 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 1775964981 ORQRYORQXQYYJE-UHFFFAOYSA-N 484.943 5.786 0 50 JKAA Cc1ccccc1-c1cc(C(=O)Nc2nc(-c3ccccc3F)co2)c2cnn(C(C)C)c2n1 1776003930 DIJOIALZJZENPN-UHFFFAOYSA-N 455.493 6.034 0 50 JKAA O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@]12CCCCCC2(F)F 1857779521 FTRGVLUKDPZJOP-DHLKQENFSA-N 455.501 5.538 0 50 JKAA COc1cc(N2CCN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCCN1CCCCC1 1875305644 WHVIRTJDRFHOCA-UHFFFAOYSA-N 464.393 5.313 0 50 JKAA C[C@@H](N)c1ccc(-c2cccc(-c3noc(CCc4nc(-c5ccc(Cl)cc5)no4)n3)c2)cc1 2325852955 ZNOCYSIUCJTYFM-MRXNPFEDSA-N 471.948 5.912 0 50 JKAA O=C(NC1(c2ccccc2F)CC1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862006 FYGUPOZVWPZHHO-UHFFFAOYSA-N 463.516 5.100 0 50 JKAA COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1Br 1064737 CDMGJAFHTAQHJY-UHFFFAOYSA-N 461.337 5.032 0 50 JKAA O=C(Nc1nc(-c2ccccc2)cs1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1073378 HJPZHFNRJOPARU-UHFFFAOYSA-N 487.382 6.435 0 50 JKAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2C)sc(C)c1-c1ccc(OC)c(OC)c1 1130529 SBTDPJPGEXJVMY-UHFFFAOYSA-N 498.626 5.353 0 50 JKAA C[C@H](SCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 1147368 KUNWXSUAEAQRMJ-IBGZPJMESA-N 476.623 5.901 0 50 JKAA O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 1150578 QCSJSJQBCUHBGP-UHFFFAOYSA-N 466.506 5.237 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccc(C)cc2C)cc1 1172407 ZZEGHWDGYOSSQN-UHFFFAOYSA-N 476.520 5.465 0 50 JKAA CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nc4ccccc4s3)nc21 1186165 PMWZSVSYPNIGCN-KRWDZBQOSA-N 462.604 5.509 0 50 JKAA C[C@H](C(=O)N1c2ccccc2-c2c(ssc2=S)C1(C)C)N1C(=O)c2ccccc2C1=O 1206331 MVMITLUDTKEFRJ-GFCCVEGCSA-N 466.609 5.472 0 50 JKAA O=C(C[C@H](c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 1801580 VLCDJFVMMKGRFA-MUUNZHRXSA-N 474.553 6.193 0 50 JKAA CCOc1ccccc1-n1sc2c(c1=S)-c1cc(C)ccc1N(Cc1ccccc1)C2(C)C 2069168 OCZATSJMZYLIRU-UHFFFAOYSA-N 472.679 7.898 0 50 JKAA O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Br)ccc1Cl 2880237 XOMSJVYIYUXYNW-UHFFFAOYSA-N 472.113 5.902 0 50 JKAA CCOc1cc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)cc(Br)c1O 2992602 NVPNUIDROCDJNR-UHFFFAOYSA-N 467.407 6.196 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cccc1-c1nc2ccccc2o1 3770741 AWWPIJWPKSECGA-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3ccc(Cl)cc3Cl)nc2-c2ccccc2)cc1 6460663 NTXRWPOZHNSSOY-UHFFFAOYSA-N 487.361 8.088 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccncc2)cc1Cl 9291058 CWSBBXSERCEJEE-UHFFFAOYSA-N 488.375 5.814 0 50 JKAA COc1ccc(CN(CC[C@H](c2ccc(F)cc2)[C@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 10013443 JNSKNTVOPPTVCX-JYFHCDHNSA-N 479.592 6.449 0 50 JKAA COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc4ccccc4c3)cs2)cc1OC 13590141 FZEBOPIEUGSZSO-XMMPIXPASA-N 497.645 7.398 0 50 JKAA Cc1ccc([C@H](C)CCN2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3CCC(C)C)o1 14746077 QPGRCARCVOZWCF-HSZRJFAPSA-N 494.680 5.254 0 50 JKAA COC(=O)c1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cc1 14980909 PNRBAWGMSCBBIV-RUZDIDTESA-N 494.632 5.269 0 50 JKAA O=S(=O)(Cc1ccccc1)N1CCC(n2c([C@@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 14981950 JZOIXGNNAARDSN-QFIPXVFZSA-N 493.551 5.074 0 50 JKAA CC[C@]1(C(=O)c2ccc(Br)cc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)OC 15276733 ZXPTXUOWQDMNMS-AMDXRBSFSA-N 479.326 5.057 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(OCc2ccccc2)cc1 15823058 NTNVEAFYPKQFJV-UHFFFAOYSA-N 491.591 5.480 0 50 JKAA COc1cc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc(OC)c1OC(C)=O 16319542 QDQWULUCYBQYNU-UHFFFAOYSA-N 468.553 6.389 0 50 JKAA CC[C@H](Sc1nnc(NC(=O)/C=C/c2ccccc2)s1)C(=O)Nc1ccc(Cl)cc1 16994282 CLVPTYASJLXUQM-YJJOXIQCSA-N 458.996 5.353 0 50 JKAA CSc1ccc2cc(CN(Cc3ccco3)C(=O)c3csc(C)n3)c(N(C)C)nc2c1 20905773 IFVJVQPYBACTEJ-UHFFFAOYSA-N 452.605 5.223 0 50 JKAA COc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577383 MMACOWSOHGQJES-AHKZPQOWSA-N 475.375 7.398 0 50 JKAA O=C(N[C@@H](Oc1ccc(Cl)cc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 25577722 VUFBRXYYLQIVNN-NRFANRHFSA-N 469.195 6.363 0 50 JKAA COc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1OC 25582412 ARUPKOGSKKPBID-RDPSFJRHSA-N 455.341 6.253 0 50 JKAA O=C(c1cccs1)[C@H](C(=O)C(F)(F)F)[C@@H](Nc1ccc2ccccc2c1)c1ccccc1 100544153 AANPADBWYJHSEW-YADHBBJMSA-N 453.485 6.685 0 50 JKAA Cc1ccccc1[C@@H](C)c1noc(C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n1 238950641 ZFQSZIALBOIXIL-MRXNPFEDSA-N 479.524 5.117 0 50 JKAA C[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1)C(=O)c1ccccc1 239174237 POUUQZGFKYJEAO-SDRGBNJHSA-N 493.559 5.044 0 50 JKAA CCOc1ccc([C@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccc(C)cc2)cc1OCC 245238432 NZOTUHXVRCITKY-NAKRPHOHSA-N 492.641 5.095 0 50 JKAA Cc1nc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)nc(C)c1C 253400615 YXCRNTGLSAQEFL-QJKWXUBFSA-N 494.711 6.440 0 50 JKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253531047 BHYOQNUELFTYRT-XPLHTOFXSA-N 466.728 7.216 0 50 JKAA CC(=O)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC[C@@H]2C1 253609341 OUVBVUVUDJWLQL-KGLXUNSOSA-N 472.754 7.999 0 50 JKAA CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 257349162 MAIIZFGSYSUIIV-MNAOBCONSA-N 456.755 8.596 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@H]32)C1 257350384 WZKMNYMKHQHUGG-KKILLJQWSA-N 456.711 7.529 0 50 JKAA C[C@H](CCC(=O)NCc1ccccn1)[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 334162218 PZIMRCURBIMAQI-HHTNIEMKSA-N 482.709 5.105 0 50 JKAA COc1ccc(OC)c(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccccc3Cl)C2)c1 408525662 PDYPNEMYLSWUBZ-SFHVURJKSA-N 489.753 5.704 0 50 JKAA O=C(OCc1cc(F)cc(-c2cccnc2)c1)c1cnn(-c2ccccc2Br)c1 1875337792 FYMSJEHWYPCENL-UHFFFAOYSA-N 452.283 5.193 0 50 JKAA C[C@@H]1C[C@@H]2C[C@@H]2C[C@H]1C(=O)N1CC2(CCN(c3cc(Cl)nc(C(C)(C)C)n3)CC2)C[C@H]1C 1875337986 LDBNIZGZIUYPMO-LASHMREHSA-N 459.078 5.317 0 50 JKAA O=C(N[C@]12CC[C@H](C[C@@H]1n1cc(-c3ccccn3)nn1)C2)c1ccc2nc(-c3ccccc3)oc2c1 1875338368 VOGBEOQMAFHUIA-BBSHIGFISA-N 476.540 5.062 0 50 JKAA CCCSCCc1nc(-c2ccccc2Br)nn1[C@@H]1CCCN(Cc2ccccc2)C1 1875349159 OOLGRIGCTCVKPJ-OAQYLSRUSA-N 499.522 6.230 0 50 JKAA O=C1CN(C(=O)c2ccccc2)[C@H](c2ccccc2Cl)c2cc(Br)ccc2N1 652696 PEVLBOBWEYAUKG-OAQYLSRUSA-N 455.739 5.286 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)n1 752204 DSTHFYSYRJNNLV-UHFFFAOYSA-N 453.342 5.624 0 50 JKAA Cc1c(C(=O)c2ccccc2)c2cc(O)ccc2n1-c1ccc(I)cc1 835760 ZGBNXSAOCDSNJN-UHFFFAOYSA-N 453.279 5.480 0 50 JKAA COc1cc(C(=O)Nc2c(C(C)C)cccc2C(C)C)c(Br)c(OC)c1OC 946419 ZJRRSRGSZAOXTG-UHFFFAOYSA-N 450.373 5.974 0 50 JKAA CC[C@H](C)c1ccc(NC(=S)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 1118334 YCZSHEZUUICXEI-SFHVURJKSA-N 453.633 6.118 0 50 JKAA CC[C@@H](C(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21)N1C(=O)c2ccccc2C1=O 1148230 RDPAQVNSNBMAKY-KRWDZBQOSA-N 482.483 5.910 0 50 JKAA biogenic O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc(Br)cc1 1152274 MECVOYRXOZXWMV-UHFFFAOYSA-N 481.371 5.655 0 50 JKAA COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2704247 NHLBDNCMTFRURF-HSZRJFAPSA-N 461.901 5.214 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C)c1-c1ccc([C@@H](C)CC)cc1 2762548 PYFXVSWCSAGGJU-KRWDZBQOSA-N 465.615 7.065 0 50 JKAA Cc1nn(Cn2cc(Cl)cn2)c(C)c1NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 2795467 BEEKWQONWUMYKQ-UHFFFAOYSA-N 494.766 5.587 0 50 JKAA CCCc1sc(N(C(=O)Cc2ccccc2)c2cccc(OC)c2)nc1-c1ccc(OC)cc1 2838790 LICYJZXZFUTFDW-UHFFFAOYSA-N 472.610 6.687 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1ccc(OC)cc1 2841937 RWQQTNPAFKHXPN-UHFFFAOYSA-N 489.439 5.590 0 50 JKAA CCOC(=O)CCc1c(C)c2ccc(OCC(=O)c3ccc(Cl)c(Cl)c3)c(C)c2oc1=O 2857488 KYFRRBWLUTZBIW-UHFFFAOYSA-N 477.340 5.474 0 50 JKAA O=C(CSc1nnc(Cc2cccc3ccccc23)o1)Nc1ccc2c(c1)oc1ccccc12 2863175 HBVPZZCGWBFPGP-UHFFFAOYSA-N 465.534 6.444 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2cccc(Cl)c2Cl)cc1 2881421 XUUOAHYWFKISAK-UHFFFAOYSA-N 469.434 5.336 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccc(SC)cc1 2885318 ZKLPLTMRXYHLGY-UHFFFAOYSA-N 498.670 5.765 0 50 JKAA CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2)c1C 2941467 ZQRWCNFSYPZRQI-UHFFFAOYSA-N 456.951 5.320 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c(OC)c1 11881290 IPFIPTNNDMZXLX-MHZLTWQESA-N 494.607 5.340 0 50 JKAA CO[C@H](C(=O)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1)c1ccccc1 12245349 GZCBVAZUZZBJRY-IGKIAQTJSA-N 464.569 5.299 0 50 JKAA COc1ccc(C(=O)N(Cc2cc3ccc(C)cc3nc2-c2ccc(OC)c(OC)c2)C2CC2)cc1 12247918 ILVHPLLTSPOZQB-UHFFFAOYSA-N 482.580 6.041 0 50 JKAA CSc1ccc(C[C@@]2(CCC(=O)NCC[C@@H](c3ccc(F)cc3)c3ccco3)CCC(=O)N2)cc1 12279160 YENFJUOFBKHZHD-RBJSKKJNSA-N 494.632 5.451 0 50 JKAA COc1ccc(C(=O)Nc2cccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c2)cc1 16426654 MKWOITINIIWRRN-UHFFFAOYSA-N 450.538 5.790 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(OC)c(Br)c4)CC3)ccc21 19781855 MUQGDTAAFRLGPM-UHFFFAOYSA-N 492.461 5.903 0 50 JKAA Cc1ccc(-c2csc(NC(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)c2C(=O)OC(C)C)c(C)c1 20357095 KHNBKIUYAQHJAV-NHCUHLMSSA-N 468.018 6.993 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN12 25576702 JBOBXRUHHLBHDG-IGKIAQTJSA-N 473.359 6.899 0 50 JKAA CC(C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)(c1ccccc1)c1ccccc1 55531370 HTZFZXHRLFBMFQ-UHFFFAOYSA-N 475.636 5.954 0 50 JKAA O=C1C[C@H](Sc2nc(-c3ccccc3)c3ccccc3n2)C(=O)N1c1ccc2ccccc2c1 100119951 YTADLSHMHMREFF-DEOSSOPVSA-N 461.546 5.874 0 50 JKAA C[C@@H](CCC(=O)NCc1cccnc1)[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 206182947 RVZKCJDKHIMLLG-IRLDMPEESA-N 482.709 5.105 0 50 JKAA Cc1ccc(C(=O)[C@]2(C)[C@@H]3c4cc(Br)ccc4OC(=O)[C@]32C(=O)c2ccco2)cc1 230022381 FVJCTUJDQHORGG-WDJPJFJCSA-N 465.299 5.125 0 50 JKAA aggregator CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H]13 239347234 MMNBJMAYQDWSIC-HTLXGLGSSA-N 489.656 5.697 0 50 JKAA biogenic COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC(=O)c3ccccc3)cc2)cc1 245241901 SVZYNXXOQMUJGT-YTMVLYRLSA-N 476.532 6.157 0 50 JKAA COc1ccccc1-c1cc(C(=O)NCCc2cn(Cc3ccccc3)c3ccccc23)n[nH]1 888088441 ZPUSVWVGJLIEBF-UHFFFAOYSA-N 450.542 5.061 0 50 JKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)n2)cc1 1857799218 RIGXYTOANYJQJE-VQIMIIECSA-N 458.345 5.942 0 50 JKAA Cc1[nH]c(-c2ccc(-c3ccc(Cl)c(OC(F)(F)F)c3)o2)nc1-c1ccc(Cl)cc1 1875365495 IWZGXIFYYNGHIY-UHFFFAOYSA-N 453.247 7.518 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 674405 SENRSTGLSNQPRD-XJKSGUPXSA-N 456.877 5.519 0 50 JKAA Cc1c(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c(=O)n(-c2ccccc2)n1C 832056 NDELZRISOFCYSR-UHFFFAOYSA-N 463.990 5.682 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 862312 FNBBVEOXLRWLNL-FGEXJBCWSA-N 462.332 5.133 0 50 JKAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccccc1Cl 1167373 YDCRNQMFPRMOBG-UHFFFAOYSA-N 483.804 5.476 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cc5ccccc5o4)c3C)nc2c1 1176034 IEITZRACASGGQW-UHFFFAOYSA-N 455.539 6.293 0 50 JKAA CCOc1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 1219240 UTUYOKUEQNJKNR-UHFFFAOYSA-N 466.603 5.351 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 1251946 UZEKZXRFOLAGKI-UHFFFAOYSA-N 494.418 5.385 0 50 JKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1748088 GDSLHMXLIOPWMT-UHFFFAOYSA-N 486.402 5.048 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(F)cc3)o1)N(C(C)=O)c1ccccc1-2 2094502 DJKBMGBZUZLXOI-RUZDIDTESA-N 490.560 6.274 0 50 JKAA O=c1c2c3c(sc2nc(SCc2nc4ccccc4[nH]2)n1-c1ccc(Cl)cc1)CCC3 2180554 FMHXRQUZRMFNGW-UHFFFAOYSA-N 465.003 5.758 0 50 JKAA CCOc1ccc(CC(=O)Nc2c(C(=O)c3ccccc3)oc3ccc(Cl)cc23)cc1OCC 2192631 YDGVGCQUQPOUNJ-UHFFFAOYSA-N 477.944 6.296 0 50 JKAA Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC(C)(C)OC4)c(C)c1 2217854 ZVQOWYKYPREQQC-UHFFFAOYSA-N 462.640 6.208 0 50 JKAA O=C(O)C[C@@H](Cc1ccc2ccccc2c1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385842 LQGDRWACMZMSCD-JOCHJYFZSA-N 451.522 5.764 0 50 JKAA in-vitro CCOC(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)n2cnc(-c3cccc(Cl)c3)cc12 2529478 JBZQMMNCPYDEND-UHFFFAOYSA-N 487.865 6.103 0 50 JKAA C[C@@H](NC(=O)c1cccc(COc2ccc(Br)cc2)c1)c1ccc(C(C)(C)C)cc1 2735558 FBZYGWKWLJSWLH-GOSISDBHSA-N 466.419 6.817 0 50 JKAA O=C(Nc1nn(Cc2cccc(F)c2)cc1Cl)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2793632 ZOCMIVJQOQHTDN-UHFFFAOYSA-N 496.880 5.624 0 50 JKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1cc(Br)ccc1Cl 2811467 JXMXAKKYOFDETI-UHFFFAOYSA-N 478.198 7.285 0 50 JKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCCSc1ccccc1 2816854 UOJUPKNMCBATBE-UHFFFAOYSA-N 499.057 6.364 0 50 JKAA O=C(COc1ccc(Cl)cc1)Nc1sc2c(c1C(=O)NCCc1ccccc1)CCCC2 2822475 OCNGUZNJCLEEMJ-UHFFFAOYSA-N 469.006 5.270 0 50 JKAA O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(Oc2ccccc2)cc1 2847995 AJOMMWGRRWLABL-UHFFFAOYSA-N 472.324 5.931 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(OCc2ccccc2)cc1 2881510 UBCSALYBVBBJLK-UHFFFAOYSA-N 464.896 6.065 0 50 JKAA Ic1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)cc1 2900139 SUVGRFWXZSLWHB-UHFFFAOYSA-N 498.367 7.682 0 50 JKAA O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1CCCCOc1ccccc1F 2984687 ADXUTWNOLVYFGX-UHFFFAOYSA-N 467.338 5.824 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)c1 3051471 XLXFNPZXXBFMQN-FQEVSTJZSA-N 480.848 5.869 0 50 JKAA O=C(CSCCCCCCSCC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1 4118523 FYFWVQMNYQGFMX-UHFFFAOYSA-N 452.592 5.569 0 50 JKAA O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1ccccc1Cl 8432344 HPDQBFFNXFONIS-FMIVXFBMSA-N 453.723 5.678 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NC[C@H]4CCCN(C(C)C)C4)CC3)cc2)c(C)c1 11786085 VFELWTDOWNHJFX-XMMPIXPASA-N 462.682 5.235 0 50 JKAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2c(F)ccc(F)c2F)O3)c1 12041959 JNBHDEKNYBZZGW-HNNXBMFYSA-N 477.866 5.175 0 50 JKAA Cc1cc(O[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)nc(SCc2ccccc2)n1 12446256 KOTWXKUHMRFREO-INIZCTEOSA-N 462.830 5.315 0 50 JKAA CCCC[C@H](C(=O)Nc1ccc(OC)cc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13424628 NRTFZGUEWNFXED-SMJVQMQXSA-N 494.591 5.085 0 50 JKAA CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1 13482596 GQWBXOYZCDSIJC-IBGZPJMESA-N 488.868 5.044 0 50 JKAA aggregator Cc1nc(N2CCC(C(=O)N3CCC([C@@H](O)c4ccccc4)CC3)CC2)nc2ccc(C(C)C)cc12 14977601 HBCDOZPUWSXYJC-NDEPHWFRSA-N 486.660 5.250 0 50 JKAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccccc1NC(=O)c1ccccc1SCc1ccccc1 16193082 WFFRWUREKXVZHK-NHCUHLMSSA-N 458.627 6.634 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)sc2c1CCCCC2 20168521 TVHHTDRGGAEKAC-UHFFFAOYSA-N 489.066 5.901 0 50 JKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(Br)ccc2OC)cc1 25582482 QRGFCNXPMYPIGZ-RCZVLFRGSA-N 479.374 6.099 0 50 JKAA O=C(CSc1cccc[n+]1[O-])N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 111116145 RHTMWTJKVCHFLS-NODNHMOTSA-N 455.583 5.235 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)N(c2cccc(O)c2)C(=O)[C@@H]13 239328985 JZCAMJGYCFMTGT-ZMGWACISSA-N 491.628 5.407 0 50 JKAA biogenic Cc1ccc(-c2csc3c(O)nc(N4CCC[C@H](C(=O)N[C@@H]5CCCC[C@H]5C)C4)nc23)cc1 253531166 MQWORZVVJBJNOI-SLYNCCJLSA-N 464.635 5.284 0 50 JKAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3cccc(Cl)c3)C2)cc1OC 408525568 BSYCYPRFOMCBDN-OAQYLSRUSA-N 470.978 5.206 0 50 JKAA Clc1ccc(OCCOc2ccc(CNc3ncnc4[nH]c(Br)cc34)cc2)cc1 1875352253 YSEGULGFYQNNHP-UHFFFAOYSA-N 473.758 5.444 0 50 JKAA Cc1nc(/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)sc1C(=O)Nc1ccccc1 1875352305 BAQLFWUDMRZUFB-OUKQBFOZSA-N 452.942 6.161 0 50 JKAA CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21 598598 DUYNJNWVGIWJRI-LJAQVGFWSA-N 457.570 6.027 0 50 JKAA in-man Cc1ccc(NC(=O)N(Cc2ccccc2)C(C)C)cc1NC(=O)N(Cc1ccccc1)C(C)C 640702 TUCHYJWXVFPKFL-UHFFFAOYSA-N 472.633 6.880 0 50 JKAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2OCc2ccccc2)n2ncnc2N1 954678 MSCYHHTZDHLWOQ-VWLOTQADSA-N 451.530 5.093 0 50 JKAA CCOc1ccc(-c2cc(C(=O)NCc3cnn(CC)c3)c3cc(Br)ccc3n2)cc1 1002731 GEZWPXLINYLZSW-UHFFFAOYSA-N 479.378 5.209 0 50 JKAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(Cl)cc3Cl)cc2)cc1 1131283 VKJYPMGZTYOQEW-UHFFFAOYSA-N 463.386 5.057 0 50 JKAA COc1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 1157319 CWHJIYROPGMOLI-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)CC(C)(C)C)ccc3c2=O)cc1OC 1777150 GGHVDKTVLRVSFK-UHFFFAOYSA-N 464.436 5.838 0 50 JKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc(-c2cccc3ccccc23)cs1 2091164 NZBMCJDKROZAQN-UHFFFAOYSA-N 463.921 6.972 0 50 JKAA COc1cc(C(=O)Nc2ccc(Sc3nc4ccccc4s3)c(Cl)c2)cc(OC)c1OC 2281387 WOCCAOHAEPUNDW-UHFFFAOYSA-N 487.002 6.379 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1CC1CCCCC1)c1ccc(Br)cc1 2373209 NZUFBJOLAWCTRC-UHFFFAOYSA-N 471.420 5.714 0 50 JKAA CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O 2391131 PRQWZKPLKWYCDZ-IBGZPJMESA-N 454.350 5.435 0 50 JKAA O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 2749206 MCVKLFXQLZQAEP-UHFFFAOYSA-N 477.973 5.341 0 50 JKAA Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)/C(=C/c1ccccc1)c1ccccc1 2749389 WRPDSPKQIMXBTB-CPNJWEJPSA-N 497.467 6.423 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4oc5ccccc5c4C)cc3)sc2c1 2814220 DNTUEOOKEDNAKO-UHFFFAOYSA-N 457.580 6.453 0 50 JKAA Cc1ccc(CN(c2ccc(C(=O)Nc3c(C)cccc3C(C)C)cc2)S(C)(=O)=O)cc1 2859068 CJGCRUXXKVVBTM-UHFFFAOYSA-N 450.604 5.645 0 50 JKAA O=C(c1ccc(COc2ccccc2Br)cc1)N1CCC(Cc2ccccc2)CC1 8444031 QODJJDZIRAFHKZ-UHFFFAOYSA-N 464.403 6.123 0 50 JKAA Cc1ccc(-n2c(SCc3nc(-c4ccccc4C)no3)nnc2-c2ccncc2)cc1C 8612658 GUZVJPYXNMAYHA-UHFFFAOYSA-N 454.559 5.597 0 50 JKAA O=C(c1cn2ccsc2n1)N(Cc1cccc(OC2Cc3ccccc3C2)c1)C1CCCC1 11784583 QCZDYJGSHJEPAR-UHFFFAOYSA-N 457.599 5.527 0 50 JKAA COc1ccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)cc1C 12327275 GPUFQZCVQBSOCZ-RUZDIDTESA-N 492.689 5.294 0 50 JKAA Cc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2ccc(C)c(C)c2)cc1 12461976 AYBUNTWPWKBJNC-UHFFFAOYSA-N 453.589 8.051 0 50 JKAA Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCN(Cc3ccccc3)CC1)CCCCC2 19989127 HEFOIERQKAHMCM-UHFFFAOYSA-N 487.669 5.536 0 50 JKAA Cn1cc(C(=O)Nc2nc(-c3ccccc3)cs2)c(C(=O)Nc2nc(-c3ccccc3)cs2)n1 20617367 OCECKUWMCWZUHL-UHFFFAOYSA-N 486.582 5.172 0 50 JKAA C[C@H](CCC(=O)Nc1cccnc1)[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 252538118 MSLLTPAWMJEVBY-PHZQLZGCSA-N 468.682 5.427 0 50 JKAA CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253501139 CKDZWMVGDHGMFR-HZHHWZQVSA-N 456.755 8.740 0 50 JKAA biogenic COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(F)cc6)coc5c43)c(O)nc2c1 253623823 NZEIYMGDICVJKP-IBGZPJMESA-N 483.451 5.303 0 50 JKAA biogenic O=C1C[C@H](c2coc3ccc(Cl)cc3c2=O)c2cn(Cc3ccccc3)c3cccc(c23)N1 263585109 FELNLPDEXVXANG-SFHVURJKSA-N 454.913 5.924 0 50 JKAA biogenic CC(=O)c1sc2nc(C)c3c(c2c1-n1cccc1)C[C@](C)(O)[C@H](C(C)=O)[C@@H]3c1ccccc1 1857795524 WGWRWQGYLIFKRG-CIXCFARBSA-N 458.583 5.242 0 50 JKAA Cc1cnccc1-c1ccc(C(=O)NCc2ccc(I)cc2Cl)s1 1875349535 AYXKKFFAVNOGHT-UHFFFAOYSA-N 468.747 5.307 0 50 JKAA C[C@H](NCCCn1c2ccccc2c2ccccc21)c1ccc(OCc2ccc(F)cc2)cc1 1875351918 NMVSDPXGVXKIHQ-QFIPXVFZSA-N 452.573 7.254 0 50 JKAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3oc4ccccc4c3C[S@@](C)=O)c2)c1 2325878245 IXVRBIPCIXHKMB-UUWRZZSWSA-N 475.570 5.194 0 50 JKAA COc1cccc(-c2ccc3c(N)c(C(=O)Nc4cc(C(F)(F)F)ccc4OC)sc3n2)c1 661272 CJQAINXKLCVTQA-UHFFFAOYSA-N 473.476 5.834 0 50 JKAA O=C1CN(C(=O)c2cccc(Cl)c2)[C@H](c2ccccc2Cl)c2cc(Br)ccc2N1 677940 WEPVMDRHNMSDRP-OAQYLSRUSA-N 490.184 5.940 0 50 JKAA Cn1c(CNC(=O)c2ccccc2Br)nnc1SCc1ccc(Cl)c(Cl)c1 1078833 IEWHFWUKPFSFMW-UHFFFAOYSA-N 486.222 5.107 0 50 JKAA O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1ccc(Br)c(Cl)c1 1120297 ZCGBKJZWPFTBBT-UHFFFAOYSA-N 458.168 5.272 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1Sc1ccccc1 1121883 GNNNPABKLJKUMX-UHFFFAOYSA-N 488.634 6.056 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)Nc1ccccc1F 1158462 WZNYDHXEZKXQIO-UHFFFAOYSA-N 465.575 5.196 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 1171161 SSOLCYIMXBHIJY-UHFFFAOYSA-N 493.412 5.453 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(C(C)C)cc2)cc1 1171172 FGHVYYRDNNAIAT-UHFFFAOYSA-N 471.022 5.914 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)S(C)(=O)=O)cc1C 1173576 ZUAIFOFTPNVXGJ-UHFFFAOYSA-N 490.669 5.365 0 50 JKAA C[C@@]12C(=O)N(c3ccc(OC(=O)c4ccccc4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1183510 NJOWDWJOKWMQKQ-SHEVTHERSA-N 485.539 5.693 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(SC)cc2)cc1 1186090 LEKXYRXOXLQVGS-UHFFFAOYSA-N 484.643 5.258 0 50 JKAA CC(C)(C)CC(C)(C)c1ccc(O)c(S(=O)(=O)c2cc(C(C)(C)CC(C)(C)C)ccc2O)c1 1709591 LMTGYJHIOQZSAA-UHFFFAOYSA-N 474.707 7.358 0 50 JKAA COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)cc1 1807437 MXGQHZZYQRCGJV-UHFFFAOYSA-N 474.362 5.971 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)sc2c1CC[C@H](C)C2 1807814 XLDRPYPDZMCSDU-SFHVURJKSA-N 485.690 6.781 0 50 JKAA COc1ccc(-n2c(SCc3cccc(OC)c3)nc3sc4c(c3c2=O)CCCC4)cc1 1822006 HJBSISLWJZNNDO-UHFFFAOYSA-N 464.612 5.636 0 50 JKAA COC(=O)c1sc2cc(NC(=O)c3ccc(COCC(F)(F)F)cc3)ccc2c1Cl 2800706 DMCVHPDPIMNPDA-UHFFFAOYSA-N 457.857 5.673 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1c(Cl)cccc1Cl 2861067 KCQHFOBJCBMPKK-UHFFFAOYSA-N 456.358 5.367 0 50 JKAA COc1cc(CNC2CCCCC2)cc(I)c1OCc1ccccc1 2863734 SEFUBYGAXDADJD-UHFFFAOYSA-N 451.348 5.301 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(CCC=C(C)C)C[C@H]1C)Nc1ccccc1-2 2916632 HJGNXLGIXCKOAL-DZRGJMJISA-N 464.679 7.280 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccccc1F 2952131 YYPJRSWFDMSQHJ-SFHVURJKSA-N 470.784 5.392 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1 2983975 WTZYIOZIFBURAM-UHFFFAOYSA-N 473.598 6.336 0 50 JKAA Cc1ccc2c(c1)N(C(=O)CSc1nc3ccccc3o1)C(C)(C)c1ssc(=S)c1-2 2992297 GQENOKWXAWJTFP-UHFFFAOYSA-N 470.666 7.030 0 50 JKAA Cc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl 3051628 XXDOOINGXHMAPU-OAHLLOKOSA-N 495.657 5.170 0 50 JKAA Cc1ccc(C)c(/N=c2\scc(-c3ccc(Br)cc3)n2CCCN2CCOCC2)c1 4486579 RWUZNHNJEFSKTR-LCUIJRPUSA-N 486.479 5.551 0 50 JKAA O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1 4566680 YQVZYXFZCSXTMY-UHFFFAOYSA-N 467.612 7.317 0 50 JKAA O=C(CSc1nc2sc3c(c2n1C(=O)c1ccccc1)CCCC3)c1ccccc1OC(F)F 5318590 OQNHDHKCJKTLLU-UHFFFAOYSA-N 498.576 6.242 0 50 JKAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 9763486 OLAPIJIRVFAFKG-DEOSSOPVSA-N 491.975 5.147 0 50 JKAA CN(CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)C[C@@H](c1ccccc1)c1ccco1)CCO2 11912774 RLYYDKBHIIGWAF-NDEPHWFRSA-N 495.623 5.292 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)c(F)c1 12039988 CPKLCKLJLMTIRN-VWLOTQADSA-N 466.622 5.491 0 50 JKAA Cc1nonc1CNCc1cc2cc3c(cc2nc1OCc1cccc(C(F)(F)F)c1)CCC3 12218011 KVTHTZPLNOLCBH-UHFFFAOYSA-N 468.479 5.303 0 50 JKAA COc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2cccc4ccccc24)CCCC3)cc1OC 12371201 PYMBLGDOHDXPRS-UHFFFAOYSA-N 486.593 6.302 0 50 JKAA Cc1ccccc1Cn1cc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)cn1 13961407 OSZBNDFQVCWPHR-UHFFFAOYSA-N 462.557 5.412 0 50 JKAA O=C(NCc1cccs1)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4F)CC3)ccc2o1 14995767 PJURXIHIPWYNLK-UHFFFAOYSA-N 482.552 5.186 0 50 JKAA Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)c(C)c1 15799831 PVXFDAVYIGJHFI-UHFFFAOYSA-N 475.639 6.513 0 50 JKAA CCCCOCCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18247131 OPHSHQMKHIYLLI-SALAOISXSA-N 495.575 5.057 0 50 JKAA O=C1C2[C@@H](c3ccccc3)N(CN3[C@@H](c4ccccc4)C1[C@@H]3c1ccccc1)[C@@H]2c1ccccc1 19300837 GQEOESVBSCGECK-LIHVKCFRSA-N 456.589 6.355 0 50 JKAA CS[C@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 44069090 DENOSPOKQXYGTJ-NNVCNDCRSA-N 464.627 5.850 0 50 JKAA in-vitro CCc1ccc(C(=O)[C@]2(C)[C@H]3c4cc(Br)ccc4OC(=O)[C@@]32C(=O)c2ccccc2)cc1 101034705 YSPYWHVNPKROES-ICTDUYRTSA-N 489.365 5.786 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3cc(OC)ccc3OC)C2)c1 170615727 UOUMJYRSEURHRU-XMMPIXPASA-N 480.948 5.366 0 50 JKAA C[C@@H]1[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(C(N)=O)c(Cl)c2)CCC[C@H]1C 252506855 WRJUCPRGDABAGW-SIFCLUCFSA-N 457.958 5.026 0 50 JKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@H](OCc5ccccc5)CC[C@@]4(C)[C@H]3CC[C@]21C 257350528 YFIHVSLRBGANCG-OUDSKJBPSA-N 488.800 9.635 0 50 JKAA O=C1C[C@H](c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263585608 KPZVIKCKSPBVFH-IBGZPJMESA-N 496.950 6.775 0 50 JKAA biogenic CCc1ccc(S(=O)(=O)Nc2cccc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)c2)cc1 263639882 MZFZANZLNKTEPD-UHFFFAOYSA-N 479.911 6.037 0 50 JKAA Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 685944819 AQLBWGJUCFIHGR-SANMLTNESA-N 485.515 5.293 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)Nc2ccccc2OCC)cc1F 1775974511 UJVXIVYVTDQTPW-FGZHOGPDSA-N 485.559 6.218 0 50 JKAA Cc1cc(Oc2ccc([C@H]3Nc4ccccc4C(=O)N3C[C@@H]3CCCO3)c(Cl)c2)ccc1F 1776003505 UVTAEQQQXQOBTH-DFBJGRDBSA-N 466.940 6.325 0 50 JKAA CC(C)(c1ccccc1)c1ccc(OC[C@@H](O)CSc2n[nH]c3nc4ccccc4n23)cc1 1875253412 GNSYUDWRWXGXHY-HXUWFJFHSA-N 458.587 5.069 0 50 JKAA O=C(Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1)c1cc(-c2ccc(Br)cc2)no1 2325871304 HFIPMUKDVREKHM-UHFFFAOYSA-N 488.168 7.330 0 50 JKAA O=C(Nc1ccc(F)cc1F)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 845248 DMSRJSXLAWHXSD-UHFFFAOYSA-N 497.221 5.708 0 50 JKAA Cc1cc(C)c(C)c(Oc2coc3cc(OC(=O)CCN4C(=O)c5ccccc5C4=O)ccc3c2=O)c1 950230 VFYGXRLMGFKGJM-UHFFFAOYSA-N 497.503 5.102 0 50 JKAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)n1 985308 NAZFWHXRWCRTJR-UHFFFAOYSA-N 495.564 5.053 0 50 JKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 1065095 ZMTPPKVOHPAERI-UHFFFAOYSA-N 461.326 6.314 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 1139425 QUBAZWOILOHIIE-UHFFFAOYSA-N 474.348 5.506 0 50 JKAA Cc1cc(C)cc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1 1149245 KQHAUKBRAZHARR-UHFFFAOYSA-N 468.644 5.309 0 50 JKAA CCCCOC(=O)COc1ccc2c(=O)c(Oc3ccc(OC)cc3)c(C(F)(F)F)oc2c1 1770128 LBEOTHHBBBNLKD-UHFFFAOYSA-N 466.408 5.335 0 50 JKAA C[C@H](C(=O)OCc1ccccc1Cl)n1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 1777250 BLNMGAWPAOBIKD-CYBMUJFWSA-N 459.354 5.736 0 50 JKAA CC1(C)Cc2c(sc3nc(SCc4ccccc4)n(CCc4ccccc4)c(=O)c23)CO1 1788390 LEYSGTWYHMGQEO-UHFFFAOYSA-N 462.640 5.844 0 50 JKAA Cc1cc(OC(=O)CCCNC(=O)OCc2ccccc2)c2c(-c3ccccc3)cc(=O)oc2c1 2124285 GYDJBUQXFCWLSK-UHFFFAOYSA-N 471.509 5.380 0 50 JKAA biogenic COc1cccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2cccc(Cl)c2Cl)c1 2250829 ROEVAMZGHMYZDY-NRFANRHFSA-N 486.351 5.482 0 50 JKAA Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(Cl)c2C)c(C)c1 2507674 SGOPGLXBZQQACA-UHFFFAOYSA-N 493.032 6.156 0 50 JKAA O=C(N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2559986 REHSJSKPWIOKIJ-GDLZYMKVSA-N 493.559 5.800 0 50 JKAA in-vitro COC(=O)c1cc(C)sc1NC(=O)c1cc2nc(-c3ccc(C)c(C)c3)cc(C(F)(F)F)n2n1 2738182 IUEAYSUTZXAGFV-UHFFFAOYSA-N 488.491 5.441 0 50 JKAA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)CC)C2 2777388 OLVHIVKSPVLUQK-FXAWDEMLSA-N 456.652 5.801 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(F)cc2)cc1 2882316 WQOLBSVUAJECCD-UHFFFAOYSA-N 476.957 5.020 0 50 JKAA O=C(CCCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 2998467 NGUWXNDMAICZGH-UHFFFAOYSA-N 496.696 6.201 0 50 JKAA COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1CSc1nc2ccccc2s1 8432241 JVPASSGUXNKSTF-XMMPIXPASA-N 457.624 6.314 0 50 JKAA biogenic CC(C)Oc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)c1 8455313 KICWIJRMGJXGRZ-XMMPIXPASA-N 475.442 5.110 0 50 JKAA Cc1ccc(Sc2ccc(N3CCC[C@H](C(=O)Nc4ccc(F)c(Cl)c4)C3)nn2)cc1 8592502 DSXYWANCXORTHU-INIZCTEOSA-N 456.974 5.584 0 50 JKAA COc1cc2nc(-c3cccnc3)n(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1OC 8951369 BZHFCAIAPZWHDI-UHFFFAOYSA-N 459.590 6.405 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3nsnc3c2)CC1 11870853 RYCRRPMZHQTNAF-VWLOTQADSA-N 494.661 5.487 0 50 JKAA Cc1nn(C)c(Cl)c1CN1CCC2(CC1)C[C@H]2C(=O)NCCC(c1ccccc1)c1ccccc1 12037467 IXHQZNHTEJYUAI-SANMLTNESA-N 491.079 5.322 0 50 JKAA O=C(c1cc2cc(C3(O)CCN(Cc4ccsc4)CC3)ccc2o1)N1CCc2ccccc2C1 12150004 VSUARWDRKKBGMW-UHFFFAOYSA-N 472.610 5.176 0 50 JKAA COc1ccc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C2CCCC2)c(OC)c1OC 12283569 IANQXLLOHVZCJA-UHFFFAOYSA-N 495.641 5.980 0 50 JKAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(N[C@H](C)Cc3ccccc3F)cnc2n1C 14539009 LICRLCIYFYXISV-GOSISDBHSA-N 488.563 5.113 0 50 JKAA Fc1ccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)cc1 14979126 MZBWZZHHGDXUDN-DEOSSOPVSA-N 466.626 5.116 0 50 JKAA COc1cccc(C[C@@H](C2CCN(Cc3cccn3-c3ccccn3)CC2)N(C)C(=O)c2ccco2)c1 14996872 UWCRHDCWGYPDJG-MHZLTWQESA-N 498.627 5.069 0 50 JKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c1 15003821 DTAGSWSDHFSPCU-UHFFFAOYSA-N 492.579 5.305 0 50 JKAA Clc1ccc(-c2csc3ncnc(N4CCN(C5c6ccccc6-c6ccccc65)CC4)c23)cc1 19682022 XQLZGEMIBWXFTM-UHFFFAOYSA-N 495.051 6.904 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)s3)nc3ccc(C)cc23)CC1 20407692 FRRTXMJZTTYPJD-UHFFFAOYSA-N 457.599 5.551 0 50 JKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCO 64859466 XLKSRDFTWSGSGI-KUBAVDMBSA-N 454.783 10.358 0 50 JKAA in-vitro O=C(CCCc1ccccc1)Nc1cccc(N2CCC(NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)CC2)c1 102570883 JDJAOEDHBBOTEH-ILUNGYSDSA-N 487.688 5.146 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]12C 253497588 PUUPGXQPWDWTPH-UQGZVAHQSA-N 456.755 8.596 0 50 JKAA COc1ccc([C@@H](CC(=O)N[C@H]2CCCc3c2[nH]c2ccccc32)c2cc3c(cc2O)OCO3)cc1 824654074 GSEAZILESAKHGS-QPPBQGQZSA-N 484.552 5.327 0 50 JKAA biogenic COc1cc(N2CCN(C(=O)c3cc4c(C)nn(-c5cccc(Cl)c5)c4s3)CC2)ccc1F 1776002915 LXEIAHMVBKUUTM-UHFFFAOYSA-N 484.984 5.159 0 50 JKAA COc1cccc(C(=O)NCc2ccc([C@H](C)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c1OC 1875303611 FOJZERPHGLGOLB-NRFANRHFSA-N 494.591 5.792 0 50 JKAA COc1cc(CN(CC(=O)O)C(=O)CC2(Cc3nc4ccccc4s3)CCCCC2)cc(OC)c1 2325869702 YKIQZVIIEXZIBS-UHFFFAOYSA-N 496.629 5.310 0 50 JKAA Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)cc1 648140 FNWZNKQZOLIJAB-WMZOPIPTSA-N 479.300 5.867 0 50 JKAA Cc1cc(OCC(=O)Nc2ccccc2NC(=O)COc2ccc(Cl)c(C)c2)ccc1Cl 1110110 LZZXDURSIWBHFD-UHFFFAOYSA-N 473.356 5.645 0 50 JKAA O=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1 1233586 BIXZMGAJMTVJLL-UHFFFAOYSA-N 457.445 6.104 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1cc2ccccc2o1 1268625 JWHSQFUBWHFMCU-UHFFFAOYSA-N 493.342 5.525 0 50 JKAA CC1(C)Cc2c(sc3nc(SCc4ccc5c(c4)OCO5)n(-c4ccccc4)c(=O)c23)CS1 1836166 CFPJMDBZPLNLMM-UHFFFAOYSA-N 494.663 6.036 0 50 JKAA CCc1cc(Cc2cc(CC)c(NC(=O)C3CCC3)c(CC)c2)cc(CC)c1NC(=O)C1CCC1 2759383 DGZXBZQRXPKLST-UHFFFAOYSA-N 474.689 7.004 0 50 JKAA Cc1ccc(-n2c(S)nnc2-c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)F)c(C)c1 2791094 LJXGBAVMQFCCRK-IEBWSBKVSA-N 452.534 5.399 0 50 JKAA Cc1ccc(OCCSc2nnc(-c3cccc(NC(=O)c4ccccc4F)c3)n2C)cc1C 2812196 QIGCHKNQMOGOPJ-UHFFFAOYSA-N 476.577 5.661 0 50 JKAA O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)Nc1cccc2ccccc12 2865828 WQXVYMADDPXBRZ-UHFFFAOYSA-N 454.530 5.957 0 50 JKAA CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 2866993 MVKBSXWQRLNBRY-UHFFFAOYSA-N 492.432 5.134 0 50 JKAA CSc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(Br)c2)cc1 2871852 OEGXGPCCHVSWRR-OAQYLSRUSA-N 478.367 6.027 0 50 JKAA Cc1cccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 2891136 FBLAYECGASNCKJ-UHFFFAOYSA-N 491.012 6.149 0 50 JKAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cc(Cl)c(OCc2ccccc2)c(Cl)c1 2953331 UPLOWLFKCGRAKC-UDWIEESQSA-N 458.728 6.570 0 50 JKAA CCN(CC)c1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 9892105 YBNHBTSFSOZBOR-UHFFFAOYSA-N 456.409 5.575 0 50 JKAA COc1ccc2cc(CN(CCN(C)C)C(=O)c3cccc(Cl)c3)c(-c3cccs3)nc2c1 12152872 JVDGSSHLSWJSKS-UHFFFAOYSA-N 480.033 5.829 0 50 JKAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2Cl)CC1 12381870 OOKRCQONUFOULI-UHFFFAOYSA-N 478.420 5.094 0 50 JKAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(NCc3cccc(O)c3)cnc2n1CCC(C)C 14538812 KKLQTNJPSLLPQV-UHFFFAOYSA-N 476.533 5.032 0 50 JKAA COc1ccc(CN(C(=O)c2ccc(-c3cccc(F)c3)cc2)C2CC2)cc1OCc1ccncc1 14994701 UYNBNEBVRNLDAM-UHFFFAOYSA-N 482.555 6.280 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N[C@@H](c1ccccc1)c1ccncc1 14995604 FRJRDFBRZUCSHA-DGPALRBDSA-N 481.571 5.452 0 50 JKAA Cc1c(C(=O)NC[C@H](C)Oc2cccc(CN(C)Cc3ccoc3)c2)[nH]c2ccc(Cl)cc12 15002875 PCQXJOZAMZVIFN-KRWDZBQOSA-N 465.981 5.552 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 16361297 SUYOMRRNPRMJAR-UHFFFAOYSA-N 489.978 6.314 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3sc4cc(C)ccc4c3Cl)cc2)cc1 22063866 MJQWWBLTJYBVDC-UHFFFAOYSA-N 471.003 6.225 0 50 JKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1cccc(C(F)(F)F)c1)C2 55310397 LPJUPPDBBBJWLI-UHFFFAOYSA-N 473.491 5.793 0 50 JKAA CN(C)[C@@H](CNc1nc(-c2ccccc2)nc2nc(-c3ccccc3)oc12)c1ccc(F)cc1F 238901295 LENSORWZQRMCAE-QFIPXVFZSA-N 471.511 5.945 0 50 JKAA COc1cc(-c2ccc(NC(=O)[C@H]3C[C@H]4CC[C@H]3C4)c(OC)c2)ccc1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2 239433756 YKLKDAUJNMCJJR-ASHRYJKQSA-N 488.628 6.120 0 50 JKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 245226922 SQOQKSNNDLOWJL-FZTAYZORSA-N 475.544 5.456 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4OC)Oc4ccccc4[C@H]3C2)cc1Cl 248377606 HFJKFXYFHHDHTK-ZBLYBZFDSA-N 494.975 6.007 0 50 JKAA O=C(Nc1nnc(-c2cc(F)cc(Br)c2)s1)[C@H]1C[C@@H]1c1ccc(Cl)cc1 1857799334 WXLRQVLMHHPCLZ-CABCVRRESA-N 452.736 5.502 0 50 JKAA C[C@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2325850464 ZSLQLSNOBRKQQF-UUOWRZLLSA-N 496.533 5.600 0 50 JKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c2C(N)=O)C1 995607 AZEQDWWMQATVAP-RCLKMUNOSA-N 456.608 5.057 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccc(Cl)c(Cl)c2)cc1 1079757 DVIDNJZMDIAZGC-UHFFFAOYSA-N 491.440 6.061 0 50 JKAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3C)[C@@H]2c2ccccc2Cl)cc1OC 1080602 MEGMIXKCNCRCHB-DQEYMECFSA-N 451.950 5.239 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)Nc1nn(Cc2c(F)cccc2Cl)cc1Br 1121285 KOIBUXGFUTWZLP-UHFFFAOYSA-N 491.670 6.149 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 1165979 DSNSWVZJXSAXOK-MYYYXRDXSA-N 481.577 5.673 0 50 JKAA O=C(COC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O)c1ccc(OCc2ccccc2)cc1 1167366 LGQVPLDMJGQMHF-UHFFFAOYSA-N 491.499 5.106 0 50 JKAA CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2OC)c1C 1182022 XIVYHJQYSPOKTM-UHFFFAOYSA-N 486.977 5.329 0 50 JKAA O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 1185828 KJQUVIRFSOBYPX-UHFFFAOYSA-N 450.281 6.709 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2cccnc2)cc1 1474870 VHSCYJGKQADFMO-UHFFFAOYSA-N 479.993 5.421 0 50 JKAA O=C1Nc2ccc(Cl)c3c2[C@]1(CCCCN1CC=C(c2ccc(Cl)cc2)CC1)CCC3 1910863 SBTRHJHOLCAPFT-SANMLTNESA-N 455.429 6.479 0 50 JKAA in-vitro CCOC(=O)CCc1c(C)c2ccc(OCc3ccccc3Br)c(C)c2oc1=O 2149484 NNGOFUYHDXACHR-UHFFFAOYSA-N 459.336 5.247 0 50 JKAA biogenic Cc1sc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)c(C(=O)OC(C)C)c1C 2740302 DSUSZEDVSKLRRC-UHFFFAOYSA-N 492.479 5.504 0 50 JKAA CC(C)C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2810407 ITACIFHFUMMSHM-KRWDZBQOSA-N 474.171 5.950 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2cccc(Cn3cc(Cl)cn3)c2)sc2c1CCCCC2 2856983 RSIFZOBKJJKYER-UHFFFAOYSA-N 489.066 5.901 0 50 JKAA Cc1ccc(-c2noc(CSc3nc4sc5c(c4c(=O)n3-c3ccccc3)CCCC5)n2)cc1 2997310 WAUCNCCSXHLLRR-UHFFFAOYSA-N 486.622 5.977 0 50 JKAA O=C(N[C@H](Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl)c1ccc(Br)cc1 6445517 WCJAUSOWVTWDCC-AWEZNQCLSA-N 490.534 6.006 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(O[C@@H](C)CC)cc2)cc1OC 9291147 FAEPNBZCJYEPOJ-INIZCTEOSA-N 457.596 5.128 0 50 JKAA CC(C)c1c(C(=O)N(C)Cc2cccc3ncccc23)cnn1-c1nccc(-c2cccs2)n1 11839542 NOPAGJHEMPOERX-UHFFFAOYSA-N 468.586 5.335 0 50 JKAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N(CC3CC3)C[C@H]3CCCO3)c2n1Cc1ccccc1 11911212 ZWZPPZLDJHOESO-XMMPIXPASA-N 488.632 5.019 0 50 JKAA Cc1[nH]c2ccc(C(=O)N3CCC([C@H](Cc4ccc(F)cc4F)N(C)C(=O)C4CC4)CC3)cc2c1C 12040276 FZHITKJRLOKRBI-MHZLTWQESA-N 493.598 5.395 0 50 JKAA O=C(CCC(F)(F)F)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12219216 WZLLVMXTQYHAAQ-AREMUKBSSA-N 469.503 5.616 0 50 JKAA C[C@H](CNC(=O)c1cccc(Cl)c1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 12247466 BYCVLVZDFXFJRT-HXUWFJFHSA-N 474.004 5.718 0 50 JKAA Cc1cc(C(=O)NC(c2ccccc2)c2ccccc2)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641280 UHWMNUGRXNEGQW-UHFFFAOYSA-N 463.493 5.446 0 50 JKAA CCc1ccc(C2=NN(c3nc(-c4ccco4)cc(C(F)(F)F)n3)[C@@](O)(C(F)(F)F)C2)cc1 13643039 SSEZHSYWOCUPCC-IBGZPJMESA-N 470.373 5.183 0 50 JKAA CC[C@H](C)CNc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2CCCc1ccccc1 14752075 GWCSKJWKZMBRHM-CVDCTZTESA-N 492.620 5.031 0 50 JKAA Cc1nc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)cs1 14880290 JQTULLVRFOOGPX-JOCHJYFZSA-N 454.567 5.034 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 14992253 UFSTWAOHVLOILU-VWLOTQADSA-N 450.648 5.561 0 50 JKAA CC(C)(Nc1ccc(Cl)cc1)c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 22203845 ZZYVFJCDKAWUNS-HEFNWKINSA-N 478.855 7.281 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(C)cc2)cc1OC 25579107 XXXAJDAMOLXSEZ-PXDATVDWSA-N 479.374 6.017 0 50 JKAA CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 100577961 FPAWZWCFCCVLGZ-VSKRKVRLSA-N 450.947 5.113 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc([C@@H](C)O)c4)c(Cl)c3N2)cc1 169683114 BHFMVOJYPNVBLF-OCBCSQNSSA-N 494.901 5.511 0 50 JKAA CCCC[Sn](CCCC)(CCCC)c1ccc(N2CCOCC2)cc1 169811565 VIPDIXBRZHVCRF-UHFFFAOYSA-N 452.271 5.579 0 50 JKAA C[C@H]1CCN2c3ccccc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@H]2C1 248343071 ZGDHRHLMTISTMT-NBGIEHNGSA-N 465.553 5.034 0 50 JKAA Cc1c(C)c2ccc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)cc2oc1=O 253387613 FANUKLGYNBOMQQ-XUTJKUGGSA-N 463.530 5.048 0 50 JKAA biogenic Cn1c(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)nnc1-c1ccccc1 253397596 ARJCMBQRWJMRDG-RHFGZCFCSA-N 499.596 5.583 0 50 JKAA C[C@@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4CCC[C@H](O)[C@]4(C)[C@@H]3CC[C@@]12C 253502440 YTKFJFURRMATBD-ABYHFBPLSA-N 494.763 9.084 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=CC[C@@]2(OC(C)=O)C1 257356422 HWGLLOQQLAABPK-HCGPBOGHSA-N 496.732 7.587 0 50 JKAA COc1ccc(NC(=O)[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 328592331 CRXADJPKGRDTFQ-MHZLTWQESA-N 451.522 5.750 0 50 JKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C 1772492422 IQWDZXKZGAIZNS-AXSMYZIDSA-N 483.737 6.578 0 50 JKAA O=C(N1CCC[C@@]2(CCN(c3nc4cc(F)ccc4o3)C2)C1)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2 1875338426 XPQMPRHSJHXNCQ-QAYBBVMSSA-N 455.549 5.094 0 50 JKAA Cc1ccc(-c2nnc(CCC(=O)Nc3ccc(Cl)cc3-c3nc(CC(C)C)no3)o2)cc1 1875340513 FNZGMPHUMAESJW-UHFFFAOYSA-N 465.941 5.518 0 50 JKAA COC(=O)c1cncc2cc(C(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)ccc12 2325875062 FJTIRDAYLFOSQB-UHFFFAOYSA-N 493.441 5.545 0 50 JKAA Cc1ccc(Oc2coc3cc(OCC(=O)Nc4ccccc4C(F)(F)F)ccc3c2=O)cc1 941395 PWEKBRDFDAREJN-UHFFFAOYSA-N 469.415 5.930 0 50 JKAA Cc1ccc(C)c(OCC(=O)Nc2ccc(NC(=O)COc3cc(C)ccc3C)c(Cl)c2)c1 1138122 BOLUPLNJSJVXEK-UHFFFAOYSA-N 466.965 5.609 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1Br 1262568 MVZKKOBUOSGTEB-UHFFFAOYSA-N 498.402 5.145 0 50 JKAA COc1c(C)cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)c(C)c1C 1424309 ZUOHAZWXSWPXQU-UHFFFAOYSA-N 486.968 5.099 0 50 JKAA CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)c1 1436783 SRWMFUZZDZPWNI-UHFFFAOYSA-N 476.485 5.112 0 50 JKAA Cc1ccc(-c2nc3cc(NC(=O)c4ccccc4I)ccc3o2)c(C)c1 2056961 JJPMRAONWVSGDR-UHFFFAOYSA-N 468.294 5.969 0 50 JKAA COc1ccc(C(=O)CSc2nnc(CNc3cccc4ccccc34)n2-c2ccccc2)cc1 2082374 KNENGTZGYPVOQS-UHFFFAOYSA-N 480.593 6.016 0 50 JKAA Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)c(NC(=O)c2c(Cl)cccc2Cl)c1 2757268 VEWHOJMQRXEULR-UHFFFAOYSA-N 468.167 7.113 0 50 JKAA COc1ccc([C@H](OC(=O)N[C@@H](O)C(Cl)(Cl)Cl)P(=O)(OC(C)C)OC(C)C)cc1 3185575 ZDGIJDUGLZAVLK-CABCVRRESA-N 492.720 5.152 0 50 JKAA CCOC(=O)c1c(CN2CCCC[C@@H]2C)n(Cc2ccccc2)c2cc(Br)c(O)cc12 3646863 LOICKTFRXDFLIA-KRWDZBQOSA-N 485.422 5.709 0 50 JKAA CCCC(=O)Nc1cccc(NC(=S)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 8682779 OPUIDLMULIEXCA-GFCCVEGCSA-N 454.379 5.013 0 50 JKAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2cccc(-n4nc(C)cc4C)c2)CC3)cc1Cl 11998279 FIECKJACBQBCKT-JOCHJYFZSA-N 493.007 5.032 0 50 JKAA CCCCN(C)C(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 12039126 PUJVTQMZZCIHTC-UHFFFAOYSA-N 452.624 5.032 0 50 JKAA O=C(c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12)N1CCN(Cc2ccc(F)cc2)CC1 13641642 RXXJGKVHFIESHL-UHFFFAOYSA-N 482.515 5.247 0 50 JKAA OC(c1ccccc1)(c1ccccc1)[C@H](n1nnc2ccccc21)n1c2ccccc2c2ccccc21 15772307 CHDGSNYTFKQSIW-HKBQPEDESA-N 480.571 6.522 0 50 JKAA COCCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@H]1c1ccc(OCc2ccccc2)cc1 16474364 AKGALRDWGWILSX-GDLZYMKVSA-N 497.595 5.560 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H]1C[C@H]1c1ccc(C)cc1 20214372 DUHCWYVHVLVETC-IRXDYDNUSA-N 461.418 5.915 0 50 JKAA COc1ccc(OC)c(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc4c(c3)OCO4)n2)c1 39959739 DBQXRIAGOJXTMI-FQEVSTJZSA-N 491.594 5.973 0 50 JKAA COc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(Cc1ccc(O)cc1)C2 55107753 YYWYMQJNTQNLQN-UHFFFAOYSA-N 486.568 5.336 0 50 JKAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 100722311 GXUHEPJLCPFTAK-YPAWHYETSA-N 469.324 5.053 0 50 JKAA CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 101391571 QQJAOWZHNWOEHA-PTRUDAKASA-N 475.544 5.287 0 50 JKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C 1772492423 IQWDZXKZGAIZNS-PVIFSWJOSA-N 483.737 6.578 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)Nc2cccc3cccnc23)cc1F 1775965191 LVMIHXUCXMQJHQ-XZOQPEGZSA-N 492.554 6.368 0 50 JKAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)c(Cc5ccccc5)c(C)c43)c2CC(=O)O)cc1 1848443015 RTJWJPFIJXMOAU-UHFFFAOYSA-N 468.505 6.050 0 50 JKAA CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]23C)O1 1848443727 VGALEQRDKRZJFD-BZLJOHKBSA-N 476.742 5.712 0 50 JKAA O=C(NN1Cc2ccc(Br)cc2C1=O)c1c(F)cccc1Sc1ccc(Cl)cc1 1875307691 RSHZBKXDDOVXMP-UHFFFAOYSA-N 491.769 5.694 0 50 JKAA Cc1nc(Cl)c(C)c(=NCC2(C)CCC(NC(=O)[C@@H]3CCC[C@@H]3c3ccccc3)CC2)[nH]1 1875337701 CRPWYOIZMOSCJA-OLJONYEBSA-N 455.046 5.230 0 50 JKAA Cc1c(C(=O)Nc2ccc3[nH]c(-c4ccc(Cl)cn4)nc3c2)cnn1-c1ccc(C(F)(F)F)cc1 1875352082 SQCAVYXZTPQWCU-UHFFFAOYSA-N 496.880 6.044 0 50 JKAA Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O 2325853311 LDAKZBPULLCQRQ-QHVWKXNMSA-N 494.639 5.814 0 50 JKAA O=C(c1sc2ccccc2c1Cl)N1CCCN(C(=O)c2sc3ccccc3c2Cl)CC1 656354 WLDIJUNGLZHOQO-UHFFFAOYSA-N 489.449 6.411 0 50 JKAA CCOC(=O)c1c(Oc2ccc(NC(C)=O)cc2)nnc(-c2ccccc2)c1-c1ccccc1 937000 KQYDBIHABYZBLE-UHFFFAOYSA-N 453.498 5.738 0 50 JKAA O=C(COc1ccccc1)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 1066697 BUJRAWHROPUTLC-UHFFFAOYSA-N 464.930 5.005 0 50 JKAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl 1161501 HBCIHCWUECDJPW-UHFFFAOYSA-N 483.804 5.476 0 50 JKAA CCOc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1187895 LLNIIECKZYAMRQ-MRXNPFEDSA-N 481.232 5.151 0 50 JKAA O=C(Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)c1ccc2c(c1)OCCO2 1208383 PZMHUZGJJFPTEB-UHFFFAOYSA-N 498.276 5.123 0 50 JKAA CC(C)OC(=O)COc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 1771757 DJYXFJOTUHXGRI-UHFFFAOYSA-N 472.415 6.088 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCc3ccccc3Br)cc12 1799060 VBQRPBLKPDICRB-UHFFFAOYSA-N 451.316 6.618 0 50 JKAA biogenic Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCc4ccc(Cl)cc4Cl)cc3C2=O)c1 1839932 SWQYJZLSEAQZNL-UHFFFAOYSA-N 454.309 5.768 0 50 JKAA CCCCOc1cccc(-c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3n2)c1 2789442 YULZBOXJYXJEQA-UHFFFAOYSA-N 498.932 8.005 0 50 JKAA O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCCc1ccccc1)c1ccc(Cl)cc1Cl 2835741 PCWCLFAIVTXMKO-UHFFFAOYSA-N 482.194 6.525 0 50 JKAA CCn1c(SCc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 2859469 FDVYTFWIKCUNBT-GFCCVEGCSA-N 469.825 6.042 0 50 JKAA Clc1cc(Cl)c2ccccc2c1OCCCCCOc1c(Cl)cc(Cl)c2ccccc12 2880548 ZQFSLXFSBUNJLE-UHFFFAOYSA-N 494.245 9.235 0 50 JKAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c1 2985940 UGWNHYVCUAQAGP-UHFFFAOYSA-N 482.030 6.531 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 2993216 DCFYTQHBFCALFG-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA CC[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(C)c(Cl)c1)C(=O)Nc1ccc(C)cc1C 9291048 INEKIGPAFBDTLX-HSZRJFAPSA-N 492.048 6.417 0 50 JKAA Cc1[nH]c2ccc(C(=O)N(Cc3cccc(OC[C@H]4CCOC4)c3)Cc3ccccn3)cc2c1C 11786228 VBWHVWHLFJYQIG-QHCPKHFHSA-N 469.585 5.438 0 50 JKAA COc1ccc(C(=O)CCC(=O)N2CCC[C@H](c3nc(C)ncc3-c3cccc(C)c3)C2)cc1 12150225 AVDKYRZRIMJJEO-QHCPKHFHSA-N 457.574 5.138 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCCC(C)C)cnc2n1Cc1ccco1 14741854 UGYJUGVUSCHTNX-UHFFFAOYSA-N 460.534 5.175 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccccc3)cnc2n1Cc1ccco1 14745149 FBPVUMXOIAUORF-UHFFFAOYSA-N 480.524 5.329 0 50 JKAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cccc3c(C)c(C)[nH]c23)cc1OCc1ccco1 14981783 WLLKRJOJRBJQMG-JOCHJYFZSA-N 488.584 5.787 0 50 JKAA COc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc(I)c1O 15016635 WHRZEYGKKCFLKV-UHFFFAOYSA-N 494.332 6.148 0 50 JKAA Cc1ccccc1CN1CCN(C(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)CC1 20615886 UBQZBKOXXXGXHX-UHFFFAOYSA-N 484.547 5.372 0 50 JKAA O=C(C[C@@H]1CS(=O)(=O)C[C@H]1CC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 22216007 VRMVTCCTRBZYQL-FGZHOGPDSA-N 486.593 5.011 0 50 JKAA COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)C(=O)C2CCCCC2)c1 28468546 KHSMMANSTJCCLG-SFQUDFHCSA-N 497.591 6.382 0 50 JKAA C[C@@H](c1ccccc1)N1C[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=O 44126793 UNXCWSCMOJQGSF-IZZNHLLZSA-N 461.605 6.605 0 50 JKAA Cc1ccc([C@@H]2CC(c3cccc(C)c3)=NN2c2nc(-c3ccc(Cl)cc3)c3ccccc3n2)cc1 170614120 QCYLFYYMFJMTDO-LJAQVGFWSA-N 489.022 7.923 0 50 JKAA CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@H]3[C@H]([C@]4(C)CO4)CC[C@]3(CO)CC[C@]21C 253527856 KXGFUIREGRQGHZ-GOOHFORYSA-N 458.727 6.210 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)CC2CCCC2)nc1CNC(=O)c1cccc(N(C)C)c1 299756643 GTYSSCMKCWSHCD-UHFFFAOYSA-N 460.578 5.165 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc(OC(F)(F)F)cc3)C2=C1O 888090439 ZDKZAEDUUBUUBC-HSZRJFAPSA-N 497.517 6.436 0 50 JKAA CC1(C)CCCN(CCC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@H]43)C2)C1 1772492021 GIIVITVBAYMKJG-GYWNTOINSA-N 457.699 6.022 0 50 JKAA CCC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@H]3CC[C@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C 1772492045 JNKWUMSRMJDJAX-UYYCRERJSA-N 470.694 6.675 0 50 JKAA C[C@H](C(=O)Nc1nnc(-c2cccc(C(F)(F)F)c2)s1)c1ccc(Br)cc1 1875303291 LGUDICIGHMELFH-JTQLQIEISA-N 456.287 5.729 0 50 JKAA O=C(CC(C1CCC1)C1CCC1)N[C@@H]1CC[C@H]2CN(c3nc4cc(F)ccc4o3)CC[C@@H]2C1 1875337683 CMFGDKLWVMRIKQ-RZUBCFFCSA-N 453.602 5.685 0 50 JKAA O=S(=O)(N[C@@H](Cc1ccccc1)C(F)(F)F)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 1875342664 BMSZFDLXCHUHCL-YIEZCRKJSA-N 463.565 5.606 0 50 JKAA Cc1ccc(CCc2nc(-c3ccc(N(C)C)c(F)c3)nn2[C@H](C)C(F)(F)F)cc1Cl 1875349467 YGQWMEFQOFKRNW-CQSZACIVSA-N 454.899 6.021 0 50 JKAA CCOc1ccc(CN(C(=O)c2cc(C(C)(C)C)cnc2Cl)c2ccc(OC)c(Cl)c2)cc1 1875388375 YSVABSZSGOYWJP-UHFFFAOYSA-N 487.427 6.940 0 50 JKAA CC(=O)N1CCC(c2nc(-c3ccc(OC[C@H]4CCCO4)cc3)n(-c3c(C)cc(C)cc3C)n2)CC1 2325839964 KRRYMNAZIJQYFK-AREMUKBSSA-N 488.632 5.143 0 50 JKAA Cc1ccc(NC(=O)c2cc3ccccc3cc2OS(=O)(=O)c2c(C)ccc3ccccc23)cc1 2325871490 NEBDHIBSHRHGTL-UHFFFAOYSA-N 481.573 6.630 0 50 JKAA COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)c(C)cc4o3)c2)cc(OC)c1OC 834946 CJUBSOYIDKSFIV-UHFFFAOYSA-N 466.921 6.043 0 50 JKAA c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncn4nc(-c5ccco5)nc4c23)cc1 1149883 FUEAWLHSJNCVDA-UHFFFAOYSA-N 457.493 6.314 0 50 JKAA CCC(=O)N(CC[C@H](c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccc(OC(C)C)cc1 1158004 CXFUBSPPBCASNP-RUZDIDTESA-N 489.612 6.172 0 50 JKAA biogenic COc1ccc(C)cc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 1161842 MSCANKDYJMKHIT-UHFFFAOYSA-N 493.412 5.140 0 50 JKAA Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(Br)cc2)cc1 1170716 YAIVUZNZTDOIRC-UHFFFAOYSA-N 475.346 5.448 0 50 JKAA O=C(Nc1ccc2c(c1)oc1ccccc12)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 1171908 ZGFKAHHZHJSMBJ-FQEVSTJZSA-N 454.935 5.031 0 50 JKAA COc1ccc(C(=O)COc2ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C)oc3c2)cc1 1464070 ZBBCWBZDIXYSBA-UHFFFAOYSA-N 460.482 5.056 0 50 JKAA biogenic COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)cc1 2079231 NUJIBOILLMLKSM-UHFFFAOYSA-N 490.353 6.021 0 50 JKAA CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 2851612 UHOUDKYEYDHCOY-UHFFFAOYSA-N 472.994 5.392 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1C 2980902 OAWNYEOUOZVOGV-UHFFFAOYSA-N 480.387 6.001 0 50 JKAA CCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc2C1=O 3005330 GETYHMRCYQFTBB-UHFFFAOYSA-N 489.527 5.756 0 50 JKAA COc1ccccc1C(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3051585 CAGLBOWCJXFOTN-IBGZPJMESA-N 482.820 5.261 0 50 JKAA O=C(Oc1ccc(OC(=O)c2ccc(Br)cc2)cc1)c1ccc(Br)cc1 3123734 RSHZJVYGBPNGKM-UHFFFAOYSA-N 476.120 5.650 0 50 JKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccc(C(F)(F)F)cc1)C2 14987302 MMKRRQUHLAMGPO-UHFFFAOYSA-N 456.489 6.082 0 50 JKAA COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 15010652 KWAIDLKXGNMTRG-OYKKKHCWSA-N 493.968 5.847 0 50 JKAA CC[C@@H](C)NC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 15768707 JUZJTOOODJIPLY-LJQANCHMSA-N 471.022 5.572 0 50 JKAA COc1cc(OC)c([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 25582394 CMZNZMQLGXEXQC-NBGIEHNGSA-N 485.367 6.262 0 50 JKAA CSCC[C@H](NC(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1)c1nc2ccccc2[nH]1 253404396 HVFDFJKAJAMGAW-FCHUYYIVSA-N 453.011 5.608 0 50 JKAA CCOc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1OCC 263618971 WHPBXLYJNFQNBY-LJQANCHMSA-N 455.942 5.094 0 50 JKAA CC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 1848443792 NMSBQRSQYHTTIB-JNMPKECMSA-N 457.699 5.626 0 50 JKAA O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(OCc2ccccc2)cn1 1875330191 RQMZYHREECIANE-UHFFFAOYSA-N 455.358 5.023 0 50 JKAA CC(C)(C)c1nsc(N2CC[C@H](NC(=O)CC34CC5CC(CC(C5)C3)C4)C23CCCC3)n1 1875337220 UFKNGRFPPNMVDR-GHAUVCPBSA-N 456.700 5.450 0 50 JKAA CC(C)c1ccc(O[P@@](=O)(Oc2cccc(C(C)C)c2)Oc2ccccc2C(C)C)cc1 2049178270 PTTBYWLTNOONCU-YTTGMZPUSA-N 452.531 8.702 0 50 JKAA COC[C@@H](C)Oc1ccc(Cl)cc1NC(=O)N[C@H](C(=O)OC(C)(C)C)c1cccc(C)c1 2325824423 AMKOOHMIIQWKKY-IERDGZPVSA-N 462.974 5.267 0 50 JKAA CC(C)[C@H](Nc1nc(-c2ccccn2)nc2sc(-c3ccccc3)cc12)c1nc(-c2nc[nH]n2)no1 2325824995 YNLKTGHTLQZXFF-IBGZPJMESA-N 495.572 5.398 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 836768 CAZZUGNNNKVVQL-AWEZNQCLSA-N 471.624 5.406 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 865645 QCPAZNNKAISNSI-GJZGRUSLSA-N 499.718 6.212 0 50 JKAA Cc1sc2ncn(CC(=O)Nc3ccc(Oc4ccccc4)cc3)c(=O)c2c1-c1ccccc1 935967 REJHYBWEFLBCLX-UHFFFAOYSA-N 467.550 5.864 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1 985544 QPNJPCYYDZIJJR-NDEPHWFRSA-N 497.551 5.592 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)cc1C 1057500 LDNYVWKTVGBCFC-UHFFFAOYSA-N 466.584 5.058 0 50 JKAA Cc1ccc(C(=O)Nc2cc(C(=O)N3CCCC[C@@H]3C)cc(C(=O)N3CCCC[C@@H]3C)c2)cc1 1062606 IUBFMFRZPKGOGE-SFTDATJTSA-N 461.606 5.277 0 50 JKAA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 1141451 PPPHGTFXLQNPIN-UHFFFAOYSA-N 471.797 5.568 0 50 JKAA O=C(CSCc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2nccs2)cc1 1163285 BFUVQEJVIACLQV-UHFFFAOYSA-N 452.388 5.574 0 50 JKAA O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1cccc(Cl)c1Cl 1165858 XTIDVJCXOVXAFN-UHFFFAOYSA-N 464.374 5.565 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cccs4)c(Cl)c3n2)cc1OC 1212305 XCOOZSGAVJPUJI-UHFFFAOYSA-N 496.898 5.077 0 50 JKAA COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)c2ccc(Cl)cc2Cl)cc1OC 1789898 RIIGBOUBSGWLHE-UHFFFAOYSA-N 471.292 6.003 0 50 JKAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1ncnc2sc(C)c(C)c12 1895227 CIQNDPKBCSBYNB-UHFFFAOYSA-N 469.613 5.554 0 50 JKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccc4c(c2)OCO4)Nc2ccccc2-3)cc1 2113830 IQHHRTWOTLABQW-HSZRJFAPSA-N 456.527 5.371 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)c4cc(Br)ccc4Cl)ccc3o2)cc1Cl 2240348 ZJQUPNUNNRWLGN-UHFFFAOYSA-N 492.156 6.825 0 50 JKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc(C(=O)Nc2ccccc2)c1C 2707271 KOHTZRHMUIVFRN-SAPNQHFASA-N 490.625 6.435 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C)c1-c1ccc(Cl)cc1Cl 2760962 UNHMVYFBEDCXCM-UHFFFAOYSA-N 462.398 7.158 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)NC3CCCC3)c3cc(Br)ccc3n2)cc1 2789028 XECGZBQNCPKWDJ-UHFFFAOYSA-N 451.408 6.679 0 50 JKAA O=C(CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1)NCc1ccccc1 2843706 DQCAAWDJDROXLW-UHFFFAOYSA-N 463.006 5.114 0 50 JKAA CCCOc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Cl 2851192 PZJZNOWYBKUBCK-UHFFFAOYSA-N 486.402 5.292 0 50 JKAA CCCCOc1ccc(-c2nnc(SCc3ccc(C(=O)OC)o3)n2-c2ccccc2)cc1 2862236 DUDVFBOOKFFKHJ-UHFFFAOYSA-N 463.559 5.785 0 50 JKAA O=c1c(-c2ccc(-c3ccccc3)cc2)[n+]([O-])c2ccccc2n1OCc1ccc(Cl)cc1 2864174 FXECSJPADUNXMK-UHFFFAOYSA-N 454.913 5.251 0 50 JKAA CCc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)c2C)cc1 2867564 FGNBMHKWEUOMKW-UHFFFAOYSA-N 463.581 6.261 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc(OCC)c1OCC 2935606 NQVVDVZJBGTHAX-UHFFFAOYSA-N 478.570 6.117 0 50 JKAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cc(Br)ccc1OCc1ccccc1 2987631 HCBJSCUESKTOAA-DEDYPNTBSA-N 468.734 6.026 0 50 JKAA O=C(c1ccccc1)c1nc2sc(-c3ccccc3)c(-c3ccccc3)n2c1-c1ccccc1 5297761 IPVBLRAZWMHQSH-UHFFFAOYSA-N 456.570 7.628 0 50 JKAA O=C(COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3)C2)cc1)N1CCCCC1 12080337 KHLQRADXAVDCQY-XMMPIXPASA-N 473.598 5.131 0 50 JKAA Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3cccc(F)c3)c(-c3cccs3)nc2c1 12191476 YOTIHJNQBIKUJC-QHCPKHFHSA-N 460.574 6.232 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(F)c2)CC1 12244789 LLYQYPRIKJROMJ-MUUNZHRXSA-N 475.583 5.488 0 50 JKAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2)CC1 12381866 VOBNSKKHAKEFBI-UHFFFAOYSA-N 486.399 5.810 0 50 JKAA COc1ccccc1OCCOc1c(Cl)cc(/C=C2\SC(=S)N=C2O)cc1OC 13896401 RVBOHJVMTKQRLH-BOPFTXTBSA-N 451.953 5.144 0 50 JKAA CCOc1cc(C(=O)Nc2ccccc2C)cc(I)c1OCc1ccccc1 16384142 STBQWBRQVMJVFX-UHFFFAOYSA-N 487.337 5.830 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3cc(Br)ccc3n2)cc1 19840744 PDWNVBULXPHJER-UHFFFAOYSA-N 496.449 5.069 0 50 JKAA c1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)c3c(NCCN4CCOCC4)ncnc32)cc1 19874671 KVFBUAFQTFBTRR-UHFFFAOYSA-N 489.623 5.558 0 50 JKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 55529495 WVAOWTLFIUJCAT-UHFFFAOYSA-N 457.618 5.324 0 50 JKAA Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1 95591603 QSYLKMKIVWJAAK-UHFFFAOYSA-N 461.529 5.655 0 50 JKAA in-vitro CCCCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 200900883 TTXMEZWNSTVVGV-UHFFFAOYSA-N 493.759 9.013 0 50 JKAA in-vitro CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 239672475 BTEXYCIFIMRTSL-HTHASLDVSA-N 455.433 5.268 0 50 JKAA O=C1C[C@@H](c2ccc(-c3ccccc3C(=O)O)o2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415458 KKCQYWHAZXDART-OAQYLSRUSA-N 480.495 6.261 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]5[C@H](C[C@@H]4[C@H]3CC[C@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C 1772491606 MQMIKMFVYXKKQY-PGGOAICJSA-N 456.667 6.285 0 50 JKAA COc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)COc2ccc(Cl)cc2Cl)c1 1775964778 CCUCIPLOPYJZGE-UHFFFAOYSA-N 482.367 5.550 0 50 JKAA CNC(=O)c1ccn(-c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)n1 1875272760 MAZYEQNESLHXAH-UHFFFAOYSA-N 484.560 5.361 0 50 JKAA O=C(NCCc1ccc(F)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(C2CC(F)(F)C2)c1 2325852779 SGXRXLUXINOIFC-SANMLTNESA-N 492.541 5.264 0 50 JKAA COc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nnc2-c2ccc(Cl)cc2)cc1 870426 MZLKQPAOUJSRLL-INIZCTEOSA-N 456.999 5.089 0 50 JKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1ccc(Br)cc1 1209782 IPZYWHXYTNQUAV-UHFFFAOYSA-N 453.292 5.283 0 50 JKAA O=C(C[C@@H]1C(=O)N(c2cccc(Cl)c2)C(=O)N1CCc1cccs1)Nc1ccc(Cl)cc1 1442586 YRTCXEPKILMTKS-HXUWFJFHSA-N 488.396 5.464 0 50 JKAA COc1ccc(C(=O)[C@@H](OC(=O)C2c3ccccc3Oc3ccccc32)c2ccccc2)cc1 1777442 OXTMLNYGXKLKSB-NDEPHWFRSA-N 450.490 6.100 0 50 JKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 1817560 JPAOWEWNSJSPHL-GFCCVEGCSA-N 496.635 5.481 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 2052344 GIXQZRLXQWFRML-UHFFFAOYSA-N 482.005 5.898 0 50 JKAA Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)Oc3ccc4ccccc4c3)c2c1 2079375 NRKWQEDSUPPXTM-UHFFFAOYSA-N 468.350 7.345 0 50 JKAA CCOc1ccc(-c2csc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(=O)OC)cc1 2089543 JMOGPMATVMHNAP-UHFFFAOYSA-N 462.527 5.816 0 50 JKAA CCC(=O)N(CC[C@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(OC(C)C)cc1 2137214 UELMJEPSIWTKJH-AREMUKBSSA-N 473.613 6.358 0 50 JKAA biogenic CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)sc2c1CCC2 2737678 WBYYCUZJRUXQNP-UHFFFAOYSA-N 476.985 6.534 0 50 JKAA Cc1ccc2c(Cl)c(C(=O)Nc3sc(C(=O)OC(C)C)c(C)c3C(N)=O)sc2c1 2740243 GTSAAGBTNYNCMN-UHFFFAOYSA-N 450.969 5.149 0 50 JKAA COc1ccc(OCCOc2ccc(Br)cc2)c(/C=C2/N=C(c3ccccc3)OC2=O)c1 2812435 GVUDIZVYMCMQQS-CJLVFECKSA-N 494.341 5.260 0 50 JKAA CC[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1C)C(=O)Nc1ccc(Cl)cc1 2836834 BKLKVHATJFYLMP-OAQYLSRUSA-N 450.995 5.722 0 50 JKAA Cc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)c4ccc(F)cc4)cc3s2)cc1 2843482 GRGIVHXBJRREDG-UHFFFAOYSA-N 465.575 5.405 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3o2)cc1 2844144 DJHHQPJDKYHIRR-UHFFFAOYSA-N 467.550 6.092 0 50 JKAA CC[C@H](C(=O)c1ccc(Cl)cc1)[C@H](c1ccc(Br)cc1)C(C(=O)OC)C(=O)OC 2856978 HFMIUFQFTMXNIF-ROUUACIJSA-N 481.770 5.057 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)c1 2984141 JADJXRUNXFJYQV-UHFFFAOYSA-N 494.016 6.762 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cccc1-c1nc2cc(Cl)ccc2o1 2991063 SIVDZUVIIIMUMD-UHFFFAOYSA-N 479.989 6.371 0 50 JKAA O[C@@H](CSc1nnc(-c2ccccc2)n1C1CCCCC1)Cn1c2ccccc2c2ccccc21 9044216 BLMZJJYONBSCEM-HSZRJFAPSA-N 482.653 6.711 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H]([C@H]1CC=C(CCC=C(C)C)C[C@@H]1C)Nc1ccccc1-2 9600585 HJGNXLGIXCKOAL-QYXIYQDXSA-N 464.679 7.280 0 50 JKAA COc1cc([C@H]2c3c(c4ccccc4oc3=O)Nc3ccc4ccccc4c32)cc(OC)c1O 10059067 JCZZTFZVMWEZQK-HSZRJFAPSA-N 451.478 5.906 0 50 JKAA CN(Cc1cccc(OCC[C@H]2CCCCN2C(=O)C2CC2)c1)Cc1cccc2cccnc12 12099047 KTCZOWLEOKMGQP-AREMUKBSSA-N 457.618 5.427 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)c1 12383074 DCRXLRLPRCZFCT-UHFFFAOYSA-N 479.989 6.407 0 50 JKAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3cc5ccccc5s3)C4=O)CC2)cc1 14998054 WIWWVIVRVUCDRT-UHFFFAOYSA-N 497.620 5.028 0 50 JKAA C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)C1 16212890 JNOOIUZLCNWVLA-IWOOQVRJSA-N 453.391 5.066 0 50 JKAA Cc1c(Br)cccc1NC(=O)CC[C@H](C)CC(=O)Nc1cccc(Br)c1C 25539765 WFVUSPRSENDEJO-ZDUSSCGKSA-N 496.243 6.212 0 50 JKAA CCNC(=O)[C@@H]1C[C@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc2ccccc12 32565282 LIOBWXPVAUGKBN-JDXGNMNLSA-N 463.625 5.376 0 50 JKAA c1ccc2c(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)c3)cccc2c1 59075690 ZVUZLHDATWCFQW-UHFFFAOYSA-N 456.588 10.147 0 50 JKAA in-vitro COCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 100408800 CLBXEIKJMFXLKR-BSQODDMMSA-N 495.623 5.612 0 50 JKAA O=C(Nc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)c1ccc(Cl)cc1Cl 100601080 ZFQACITYWFNQSJ-DWVIRFORSA-N 461.732 5.211 0 50 JKAA COc1cc2cc(CNC[C@H]3C[C@H]4C=C[C@H]3C43CC3)c(=O)n(Cc3ccc(C)cc3)c2cc1OC 104462527 KHNSNPMRQMOJAB-QLBJFCOMSA-N 470.613 5.067 0 50 JKAA C[C@@H](OC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C(=O)Nc1nc(-c2ccccc2)cs1 221950007 XCTLXASGEVWIBF-DPJNIZKKSA-N 489.435 5.414 0 50 JKAA O=c1/c(=C\c2ccccc2)sc2n1[C@H](c1ccccc1)[C@@H]1CCCC(=C3SCCCS3)[C@@H]1N=2 226325457 FGZWXCFYVCSFAJ-LPSZLNPLSA-N 490.719 5.212 0 50 JKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@H]2C1 239306200 GNMIVZXQCOWFFO-PBXQCXKZSA-N 453.538 5.541 0 50 JKAA CCCCC[C@H]1CC[C@H](c2ccc(OC(=O)[C@H]3CC[C@H]([C@H]4CC[C@H](CCC)CC4)CC3)cc2)CC1 245189256 HNSOCAVSNSWNJJ-BNRBKGFUSA-N 480.777 9.859 0 50 JKAA CCOc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 245309704 FPSDNMWJSNNGOE-XPWALMASSA-N 483.351 5.443 0 50 JKAA BrC1(Br)[C@H]2C[C@]34C[C@@H]5[C@@H](C[C@]3(C[C@H]21)C4)C5(Br)Br 254490333 ITMYIVSHJWDBNE-FJCSBZGASA-N 489.871 5.415 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 257347504 JTBDYRSHSZVOOZ-SWJRZTHOSA-N 470.782 8.940 0 50 JKAA CC(C)(C)c1cc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc(C(C)(C)C)c1O 263587017 BCHXHXCBXVUXJY-QFIPXVFZSA-N 480.652 7.464 0 50 JKAA C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1cccc2cnccc12 2325862223 NGDMBIVAPNWSOC-HXUWFJFHSA-N 484.563 5.581 0 50 JKAA COc1ccc(Cc2nnc(NC(=O)C3c4ccccc4Oc4ccccc43)s2)cc1OC 987634 FQCLTTJPPGQFBF-UHFFFAOYSA-N 459.527 5.022 0 50 JKAA Cc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@]3(C)C2=O)cc1 1111871 NBJAORGKVWUURF-OPZRNHEYSA-N 498.582 6.034 0 50 JKAA O=S(=O)(NC[C@@H](Sc1nnc(Nc2ccccc2)s1)c1ccccc1)c1ccccc1 1131607 IBAJGLKPRBODHJ-HXUWFJFHSA-N 468.629 5.094 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1 1156370 NZSDWUVGZGKWLD-UHFFFAOYSA-N 453.376 5.136 0 50 JKAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC 1422147 HWSIIXLYOVBFBM-ZEQRLZLVSA-N 472.368 5.584 0 50 JKAA CCOc1ccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1 2259878 ZNORWEJVHLYPJF-UHFFFAOYSA-N 483.058 6.670 0 50 JKAA CC(C)(C)Oc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2386822 PAFSELQEYJTCCG-FQEVSTJZSA-N 473.569 5.788 0 50 JKAA Cc1sc(NC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)c(C(N)=O)c1C 2755599 BDAWHUVNDGHQPM-UHFFFAOYSA-N 457.599 6.229 0 50 JKAA Clc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)c(Cl)c1 2955711 NKAZESLKQXDKMW-UHFFFAOYSA-N 457.320 7.178 0 50 JKAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c1 5946094 JEOJMTMOCUACGZ-UHFFFAOYSA-N 461.587 5.521 0 50 JKAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)cc1 6165898 QLQAFONMQCVBTL-UHFFFAOYSA-N 495.004 5.279 0 50 JKAA Cc1cccc(Cn2c(SCc3ccc(C(=O)NCCc4ccccc4)cc3)nc3ccncc32)c1 8606418 UUXACSZIVLDDQO-UHFFFAOYSA-N 492.648 6.053 0 50 JKAA O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1cccc(Cl)c1 8673726 ZWFZPJTVMZHCMI-UHFFFAOYSA-N 480.014 5.883 0 50 JKAA aggregator O=C(Nc1ccccc1C(F)(F)F)c1cc2cc(Br)cc(Br)c2oc1=O 11566366 OBDLXKIVCBPVOR-UHFFFAOYSA-N 491.057 5.589 0 50 JKAA COc1cc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)ccc1O 11818460 ALFDJWYSOXPXHG-UHFFFAOYSA-N 450.510 5.183 0 50 JKAA CC[C@@H](NC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)c1nc2cc(C)ccc2[nH]1 12151303 WRPQYJCAGPZCHF-AREMUKBSSA-N 497.643 5.599 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 14981753 VWYLTOZSAWDXEY-DEOSSOPVSA-N 495.019 5.300 0 50 JKAA COc1ccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1OC(=O)c1cccc2ccccc12 16116119 YBNSYLIPEKEPJW-LFVJCYFKSA-N 463.489 5.721 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1cc(OC)c(O)c(OC)c1)CC2 16672191 AWPLAOKKVQPSFS-RUZDIDTESA-N 469.965 5.228 0 50 JKAA O=C(c1cc(-c2ccccc2)nc2ccc(Cl)cc12)N1CCN(c2cccc(Cl)c2)CC1 20530298 KPSDXPJGSNIZRU-UHFFFAOYSA-N 462.380 6.171 0 50 JKAA Brc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)cc1 25559690 FABVMXIOAKGBLA-YLJYHZDGSA-N 474.152 6.047 0 50 JKAA CCN(CC)CCSc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccc(OC)cc2)cc1 95918091 XMSCGXJIAZFZQA-CYYJNZCTSA-N 462.615 6.322 0 50 JKAA O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 101226024 ZVWVNWIMSYZWHR-WRALFONMSA-N 460.599 5.001 0 50 JKAA CC1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 229898785 QHLZOLPSJGBTLZ-LDVJMBRRSA-N 496.529 5.409 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4cc(OC)ccc4OC)Oc4c(OCC)cccc4[C@H]3C2)cc1 248246618 MMZJSOCZHIIMBN-YWEHKCAJSA-N 474.557 5.744 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H](C(C)(C)C(=O)O)[C@](C)(CC(=O)O)[C@H]3CC[C@@]12C 253607827 IEDYCIDJMALOQO-IFCXWKTMSA-N 476.742 7.899 0 50 JKAA Cc1cc(C)nc(Nc2cccc(C(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)c2)n1 1775942456 OOKPGBFGMXPLDA-VWLOTQADSA-N 491.595 5.007 0 50 JKAA COc1ccc([C@H]2CC(=O)c3c(SCc4ccccc4)sc(C(=O)N4CCOCC4)c3C2)cc1 2080317906 HAPIGXLXVQLLPZ-HXUWFJFHSA-N 493.650 5.434 0 50 JKAA O=C(Nc1cccc(C(=O)Nc2cccc(F)c2)c1)N[C@@H]1CN(Cc2ccccc2)C2(CCCC2)C1 2325849842 BXJFALRLIRXVLG-SANMLTNESA-N 486.591 5.787 0 50 JKAA Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccc(Br)cc4)cc3)cc2)n1 651283 CCKXADYTGXXSDF-UHFFFAOYSA-N 490.401 6.142 0 50 JKAA O=C(COc1ccccc1)Nc1ccc(Cc2ccc(NC(=O)COc3ccccc3)cc2)cc1 823308 SWFRSHSVDLCGKQ-UHFFFAOYSA-N 466.537 5.312 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 980438 MGAPCXCEDZPXAN-UHFFFAOYSA-N 458.370 5.681 0 50 JKAA O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 1068395 DISXLYJEDLZFDI-UHFFFAOYSA-N 460.267 6.457 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1C 1173977 GOCPYPYSFWAWPT-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA Cc1ccc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1 1207985 VXRMWRKFNYPHLK-UHFFFAOYSA-N 473.579 5.445 0 50 JKAA aggregator COCCOC(=O)c1c(C)oc2ccc(OCc3c(OC)ccc4cc(Br)ccc34)cc12 1799044 AIZLKRBQPMJOBA-UHFFFAOYSA-N 499.357 6.048 0 50 JKAA CCCCCCC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccc(OCc2ccccc2)cc1 2062861 OTKKOKIUAPUMBU-UHFFFAOYSA-N 470.569 5.823 0 50 JKAA CC[C@@H]1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(=O)OC(C)C)C1 2089985 QNWBLVNPIRCRKT-GFCCVEGCSA-N 455.407 6.779 0 50 JKAA O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc(Br)s1 2840628 YLTYTFOXSJEKTL-VWLOTQADSA-N 492.394 5.671 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1Cl 2842117 YEMZTPKBJKILNW-UHFFFAOYSA-N 468.003 6.061 0 50 JKAA O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(Oc3ccccc3)c2)N1Cc1ccc(F)cc1 2861865 NZWNQGLBKJCIKH-HHHXNRCGSA-N 477.491 6.470 0 50 JKAA CCc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 2881902 NUXAOYGUXRWNJL-UHFFFAOYSA-N 472.994 5.053 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 2984996 QWHYYMVXCQQDNG-GOSISDBHSA-N 462.615 6.412 0 50 JKAA Brc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 8426706 XHCPZFGLELTSAO-IFMALSPDSA-N 484.191 6.454 0 50 JKAA COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)c(C)c1 9262359 BOICJXDNDRFOMR-UHFFFAOYSA-N 478.540 5.057 0 50 JKAA COc1ccc2cc(CN(C(=O)Cc3ccsc3)C3CC3)c(-c3ccc(Cl)cc3)nc2c1 11787321 OZRABYRUJDSEOY-UHFFFAOYSA-N 463.002 6.359 0 50 JKAA CSc1ccc2cc(CNCc3cccc(C(F)(F)F)c3)c(=O)n(Cc3ccccn3)c2c1 11838971 QMCDIVOYENYBIE-UHFFFAOYSA-N 469.532 5.475 0 50 JKAA Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2c(F)ccc(F)c2F)CC1 11840425 XDNVEUSGJUOLOG-UHFFFAOYSA-N 488.513 5.951 0 50 JKAA Cc1ccc(C(=O)N(Cc2ccc(OCc3ccc4c(c3)OCO4)cc2)C[C@@H]2CCCO2)s1 12327522 MAKROHYLONLICW-QFIPXVFZSA-N 465.571 5.186 0 50 JKAA O=c1c2cc(I)ccc2nc(/C=C/c2cccs2)n1CCc1ccccc1 13660395 ORYSINIXFBCMCI-PKNBQFBNSA-N 484.362 5.476 0 50 JKAA COC(=O)c1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 14972682 JIRIDPUPWASEKD-UHFFFAOYSA-N 494.020 5.027 0 50 JKAA CCc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)o1 14976857 KZQZGXVLAYKMJG-MUUNZHRXSA-N 457.618 5.365 0 50 JKAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2csc3c2CCCC3)CC1 15072440 YQXSHOYWJGVTAG-SANMLTNESA-N 487.669 5.258 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1CSc1ccccn1 15746656 FODQJRDERJXLLX-VWLOTQADSA-N 457.555 5.742 0 50 JKAA COc1ccc([C@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5ccco5)c4c3N2)c(OC)c1C 20608395 IRYDNWSSIGXVGL-HXUWFJFHSA-N 489.475 5.755 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@]2(OC(C)=O)C1)C1=CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3 25553062 PQUXPZGXDZDGDJ-RGSOMXDMSA-N 496.732 7.731 0 50 JKAA COc1ccc(OC)c(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(Cl)cc3)n2)c1 28064793 KKQJXUFBJYAGFU-NRFANRHFSA-N 482.030 6.898 0 50 JKAA Cc1ccc2nc(-c3ccccc3)nc(-c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)c2c1 100952604 LDUDNSUFLWGKST-KZHJIPFUSA-N 457.533 5.584 0 50 JKAA C[Si](C)(c1ccccc1)N(c1ccccc1)N(c1ccccc1)[Si](C)(C)c1ccccc1 169818155 NKTJMLQNIDGICA-UHFFFAOYSA-N 452.750 6.139 0 50 JKAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)O)c1ccccc1C(F)(F)F 226780717 XRTFGOOWIFJYAW-QFIPXVFZSA-N 455.432 5.712 0 50 JKAA O=C(c1ccco1)N1N=C(c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1c1ccco1 252498439 RCEXKCZDTRQXTM-OAQYLSRUSA-N 495.944 5.318 0 50 JKAA N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1Cc1nc(-c2ccccc2Cl)no1 252550808 SYBXKORUHFFMOU-UHFFFAOYSA-N 484.368 5.929 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4[C@@]3(O)CC[C@]2(O)C1 253612331 IRPZLAGQSDBAOW-SDXAYUTKSA-N 472.710 6.211 0 50 JKAA O=C1c2ccccc2[C@@H](Nc2ccccc2)N1CCN1C(=O)c2ccccc2[C@H]1Nc1ccccc1 334163528 VWVFMLGWCWDBLH-NSOVKSMOSA-N 474.564 5.520 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3coc4ccccc4c3=O)C2=C1O 888089945 QSDRRTVDILSHQA-VWLOTQADSA-N 481.552 5.644 0 50 JKAA O=C(O)[C@H]1c2cc(Br)ccc2CCN1C(=O)OCC1c2ccccc2-c2ccccc21 1775955818 IKIQTKBIWIAPIL-HSZRJFAPSA-N 478.342 5.382 0 50 JKAA O=C(N[C@H](c1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42 1875343270 GYVSDZXZJKVLFK-JASSGGEWSA-N 492.368 6.612 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)nnc1-c1ccc(Cl)cc1Cl 1132210 IUXSKBDQZGSXIH-UHFFFAOYSA-N 499.807 5.443 0 50 JKAA Cc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1C 1189929 JQLDNCNIOCXAFR-UHFFFAOYSA-N 470.594 5.951 0 50 JKAA CC(=O)N1c2ccc(C)cc2[C@@]2(c3ccccc3)N(C(C)=O)c3ccc(C)cc3[C@@]12c1ccccc1 1234937 VTVRVLXGDMBGTQ-ROJLCIKYSA-N 472.588 6.224 0 50 JKAA O=C(c1ccccc1)[C@H](c1ccccc1)C(c1ccccc1)[C@H](C(=O)c1ccccc1)c1ccccc1 1722444 SCCYGMDHAOIIGV-CZNDPXEESA-N 480.607 8.104 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 1738753 JYJVCPCOMVVYIL-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA CCOC(=O)CCCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1 2679990 AUVQOMLYTVZEGC-UHFFFAOYSA-N 470.645 5.605 0 50 JKAA COc1cc(NC(=O)c2cnn3c(-c4ccccc4)cc(-c4ccccc4)nc23)c(OC)cc1Cl 2748220 BJBCMBGPSRKVRP-UHFFFAOYSA-N 484.943 5.986 0 50 JKAA COc1ccccc1OCc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(Cl)c3)c2C)o1 2796618 POAWFGOIILEFRG-UHFFFAOYSA-N 465.937 5.635 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1ccccc1Cl 2841397 KFKRCXYVJTWHJR-UHFFFAOYSA-N 493.858 6.235 0 50 JKAA CC1(C)Cc2c(sc3nc(SCCOc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 2956765 DYPZOARGUSFFGZ-UHFFFAOYSA-N 464.612 5.470 0 50 JKAA O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(C2CCCCC2)cc1 2999439 PUTFBXSWIPNTAJ-UHFFFAOYSA-N 467.521 5.575 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccccc4F)c3)C2=O)cc1C 6859032 LRRRMUWCIOICAV-ZVHZXABRSA-N 490.556 5.697 0 50 JKAA Cc1cccc(NC(=O)/C(=C\c2ccc3c(c2)c2ccccc2n3C)NC(=O)c2ccccc2)c1 8387139 CMEKQLOHSKJXLS-LGUFXXKBSA-N 459.549 6.050 0 50 JKAA COc1ccc2cc(CN(CCN(C)C)C(=O)c3ccc(C)cc3)c(-c3cccs3)nc2c1 11786161 JTRFEWAAMXNAHM-UHFFFAOYSA-N 459.615 5.484 0 50 JKAA Cc1ccsc1C(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 12133664 LGQLKVTZXAWSSN-FQEVSTJZSA-N 491.634 6.141 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(CCCc3ccccc3)CC2)c1 12242847 WEDIKEYAXMKAAS-SANMLTNESA-N 492.689 5.359 0 50 JKAA C[C@@H](NC(=O)CC12CC3CC(C1)CC(CC(=O)N[C@H](C)c1ccccc1)(C3)C2)c1ccccc1 12383844 VJBFWVLGUJIETD-PVOGTZLLSA-N 458.646 6.108 0 50 JKAA COc1ccc(OC)c([C@H](C)NC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1 22298617 UEXZKYSSHGDNSG-QFIPXVFZSA-N 451.566 5.916 0 50 JKAA O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(Br)cc1 25575856 ZCOCFFSZQINIKA-UHFFFAOYSA-N 465.347 5.397 0 50 JKAA COC(=O)CN1[C@H](c2ccc(Cl)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 239347153 MFCQEXGYFMVVSI-DHIUTWEWSA-N 471.782 5.791 0 50 JKAA COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)cc1OC 239403064 RLTJEKQEQDPJCD-CMEVYXOZSA-N 489.593 5.842 0 50 JKAA CSCC[C@H](C(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)n1cccc1 263588590 WARHOGHBFRQFLX-RPBOFIJWSA-N 468.066 5.370 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3cc4cccc5c4n(c3=O)CC5)C2=C1O 888090242 NDPZLXXJTKBZIW-RUZDIDTESA-N 492.579 5.018 0 50 JKAA CCC(C)(C)C1CCC(C(=O)N[C@@H]2CCCC[C@@]23CCCN(c2cc(C)nc(C)n2)C3)CC1 1875337994 LNSDPTLVHTVGHD-VLBKSENGSA-N 454.703 5.981 0 50 JKAA O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1 637079 NNBXJBQSRJBQPQ-UHFFFAOYSA-N 489.575 5.518 0 50 JKAA Cc1cc(NC(=O)c2ccccc2I)ccc1NC(=O)c1ccccc1 830103 QVISWONGEJLLHV-UHFFFAOYSA-N 456.283 5.104 0 50 JKAA Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)ccc1Br 1075718 XTZHNYXRJJJIPX-UHFFFAOYSA-N 479.783 5.464 0 50 JKAA CC(C)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1145483 PLLMDDDIAYSAGL-IBGZPJMESA-N 452.576 5.396 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(C)cc4)ccc3c2=O)cc1OC 1768190 NRLMRVQNTPHEJS-UHFFFAOYSA-N 484.426 6.024 0 50 JKAA CCCCOc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c1 2089929 TZKUJSDSGLYLSO-UHFFFAOYSA-N 454.526 6.104 0 50 JKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N(C1CCCCC1)C1CCCCC1 2107593 CZLQDAXYPRGFGT-UHFFFAOYSA-N 452.549 6.442 0 50 JKAA CC[C@H](C)c1ccc([C@H](C)NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 2108744 GPJZDTRFQPVSKD-IRXDYDNUSA-N 478.543 6.347 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1Br 2209249 JVHADHMPRWGORM-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)nc2ccccc2c1=O 2402044 ZFTVLQYINVWQLG-UHFFFAOYSA-N 482.565 5.469 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 2506997 JTCXWZKUAGETPW-UHFFFAOYSA-N 480.391 5.131 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1ccccc1I 2826211 KQJSBNVLODKKHX-UHFFFAOYSA-N 488.712 6.314 0 50 JKAA COc1ccc(NC(=S)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)cc1OC 2853449 JFXRVHXJOCNAHL-UHFFFAOYSA-N 486.466 5.070 0 50 JKAA O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2)oc1NCc1ccco1 2866627 UDZUOWCKMSVCNS-UHFFFAOYSA-N 459.321 5.142 0 50 JKAA CCCCCCc1cc2c3c(c(=O)oc2cc1OC(=O)[C@H](C)NC(=O)OCc1ccccc1)CCC3 11865675 GGAPQIRJRJQAFZ-IBGZPJMESA-N 491.584 5.625 0 50 JKAA biogenic Cn1c(SCc2ccccc2F)nnc1[C@@H](Cc1ccccc1)NC(=O)/C=C/c1cccs1 12130132 JYQHZPCAHIIUIP-DGXIYAMASA-N 478.618 5.421 0 50 JKAA O=C1/C(=C/c2ccc(Br)cc2)N=C(c2cccc(Br)c2)N1Nc1ccccc1 13756978 UKZKKNDSHMDOFB-MOSHPQCFSA-N 497.190 5.869 0 50 JKAA COc1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)Nc2ccc(C)cc2)cc1OC 15722657 FHGKJPXQZAQQSI-KGENOOAVSA-N 495.373 5.184 0 50 JKAA COc1ccccc1-n1c(-c2ccc(Br)cc2)cs/c1=N\C(=O)c1ccccc1 16309882 SDYXCEYXIZGHDK-BZZOAKBMSA-N 465.372 5.718 0 50 JKAA Cc1ccc([C@H](CCNC(=O)C[C@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)c2ccco2)cc1 16392038 OGRVQTLNNYAFGT-KWXIBIRDSA-N 459.630 6.605 0 50 JKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(C/C(Cl)=C/c1ccccc1)C2 19800152 YPAOGDLVFBWMEK-HMAPJEAMSA-N 465.977 5.854 0 50 JKAA Cc1cc(C(=O)N(Cc2ccco2)Cc2cc3ccc(Cl)cc3nc2N2CCCC2)c(=O)[nH]c1C 19883131 MPHQDDGVMUALFW-UHFFFAOYSA-N 490.991 5.229 0 50 JKAA CCOC(=O)c1cc(C)sc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 20168637 FNYCUGXSODOHFE-UHFFFAOYSA-N 451.935 5.749 0 50 JKAA Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccoc4C)n3C[C@H]3CCCO3)n2)cc1 20394108 OQROIODNWIRMTQ-GOSISDBHSA-N 495.630 5.188 0 50 JKAA Cn1ncc(Cl)c1C(=O)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1Cl)CCCC2 20427465 PWJFBGRZMYYGOA-UHFFFAOYSA-N 483.808 5.825 0 50 JKAA Clc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 25575488 NJYCIRZRZFXRHS-PKTZIBPZSA-N 481.770 6.451 0 50 JKAA Cc1cnc(-n2ncc(C(=O)N3C[C@H]4CC[C@H]3C4)c2-c2cccs2)nc1-c1ccc(F)cc1 101991409 YGFDSFRVPCNWAG-LPHOPBHVSA-N 459.550 5.130 0 50 JKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1Br 1857798464 HZEWPYRTZOUVSI-HOTGVXAUSA-N 496.382 6.239 0 50 JKAA FC(F)(F)CN1CCC(Cc2nc(-c3ccc4ccccc4c3)nn2[C@H]2CCCSC2)CC1 1875347628 AHJCEJOJEBLSQU-QFIPXVFZSA-N 474.596 5.983 0 50 JKAA O=C(O)c1cc2cc(S(=O)(=O)N[C@H](c3ccc(Cl)cc3)c3ccc(C4CC4)cc3)ccc2s1 2325877585 VICNHEVMAUUQIS-DEOSSOPVSA-N 498.025 6.198 0 50 JKAA COc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)c(Cl)c2)N3)cc1 674597 UEMLIIKJLWTKDB-HKUYNNGSSA-N 499.320 5.789 0 50 JKAA O=C(CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1 689359 WUHPKKCBVDAKJP-UHFFFAOYSA-N 450.951 5.231 0 50 JKAA CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(Cl)cc1Cl 1074557 JGLXMICWPXIJLV-UHFFFAOYSA-N 486.222 5.765 0 50 JKAA CCc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccccc2)cc1 1117831 NWBAZEJOHCSBAH-UHFFFAOYSA-N 450.604 5.515 0 50 JKAA COc1cc(NC(=O)c2ccccc2Br)ccc1NC(=O)c1ccccc1Cl 1140758 CJOUCOWUXYSKBD-UHFFFAOYSA-N 459.727 5.616 0 50 JKAA COc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 1207001 RGQSNHSVCZNXTI-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1)c1ccc(Br)cc1 1226924 SALJUBIPQUWIMY-UHFFFAOYSA-N 489.782 5.590 0 50 JKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1 1459732 BICJTZZQONFPIA-UHFFFAOYSA-N 498.630 6.153 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC3CCCC3)cc1)N(C(C)=O)c1ccccc1-2 2094810 DZEPSJHJSWPXOZ-AREMUKBSSA-N 490.629 6.196 0 50 JKAA Cc1ccc(-c2nc(NC(=O)c3ccc(COc4ccc(Cl)cc4Cl)o3)sc2C)cc1 2112430 VXGDRKQOFWYVOU-UHFFFAOYSA-N 473.381 7.158 0 50 JKAA CCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)cc1 2754745 ZBLXJDKLULZEBU-UHFFFAOYSA-N 470.525 5.738 0 50 JKAA CC(C)C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2818068 MUVUNWTVDPTJAY-KRWDZBQOSA-N 474.171 5.950 0 50 JKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1 2881991 VHZNGSSWJPOUQR-UHFFFAOYSA-N 453.970 5.909 0 50 JKAA CCCOc1ccc(Cc2c(Cl)nc(SC)nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 2891761 WMFXNADUSLYWET-UHFFFAOYSA-N 494.038 5.041 0 50 JKAA Cc1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2986813 MAEHHZYUTUWFFA-UHFFFAOYSA-N 489.062 5.061 0 50 JKAA O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(SCc2ccc(Cl)cc2Cl)cc1 4489088 QDFGFXVNZQXTMY-UHFFFAOYSA-N 487.456 5.441 0 50 JKAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6147249 CBETYIIGANGMOI-UHFFFAOYSA-N 453.520 5.002 0 50 JKAA COc1ccc(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1COc1cccc(Cl)c1Cl 8455629 FUGQEFUOFJYFJH-HXUWFJFHSA-N 495.256 5.002 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCCC3)c1ccccc1 10013969 URUDUMRVXQJFOY-UHFFFAOYSA-N 452.645 6.207 0 50 JKAA CC(=O)Nc1cc(C(=O)N[C@@H](C)c2cccc3ccccc23)cc2ncn(CCc3ccccn3)c12 11881515 TYAGJUSBUOUSSF-IBGZPJMESA-N 477.568 5.277 0 50 JKAA COc1cccc(-c2nc3cc4c(cc3cc2CN(C(=O)c2cncs2)C2CC2)CCC4)c1OC 12243519 TWQRFYVMHYPBLM-UHFFFAOYSA-N 485.609 5.669 0 50 JKAA C[C@H](C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 12380763 ZAOQNHBUDWSHEJ-OAHLLOKOSA-N 479.385 5.579 0 50 JKAA CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1 13616703 KOKLDQWAHPLXKJ-KNQAVFIVSA-N 455.377 6.152 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@@H](C)Cc3cccnc3)cnc2n1CC(C)C 14754573 UPLDSXLCWGKKAB-FQEVSTJZSA-N 499.615 5.098 0 50 JKAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cccs5)CC4)ccc3o2)cc1OC 14983912 MEYXPJFRHKVIGO-UHFFFAOYSA-N 492.597 5.247 0 50 JKAA O=C(c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4)CC3)ccc2o1)N1CCc2ccccc2C1 15001724 HXVYTXARPIYZNR-UHFFFAOYSA-N 484.571 5.254 0 50 JKAA Cn1c(SCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)nnc1-c1ccncc1 16488841 FBWUNNVWAPGBGI-UHFFFAOYSA-N 451.939 5.054 0 50 JKAA CCOC(=O)C1=C(NCSNC(=O)c2ccccc2)c2ccccc2CC12CCCCC2 19340687 TVJYFROLUQBYRG-UHFFFAOYSA-N 450.604 5.093 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C(=O)c2ccc(Cl)cc2)cc1OC 25579031 VMAWICBOKPDTFV-NBGIEHNGSA-N 483.351 5.763 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)n2cc(C(=O)OC)ccc12 25584466 XJVWSIUXEIKFBL-UHFFFAOYSA-N 461.901 5.454 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)/C(=C/c2ccc(/N=C/c3ccc(N4CCC(c5ccccc5)=N4)cc3)cc2)C1=O 32603780 KTGPUYWMMKMQBX-MNFYEOMXSA-N 489.663 7.706 0 50 JKAA Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 169620748 QSTZEKRXQRQJSR-VCXDHIOWSA-N 473.998 5.255 0 50 JKAA COC(=O)C[C@]1(C)C(C(C)(C)C(=O)OC)=CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]21 216031361 MGWDQABSOUWUTG-MZTDCKDQSA-N 488.753 7.606 0 50 JKAA COc1ccc(C2=C(Sc3c(Cl)cccc3Cl)c3ccc(OC)cc3[S@@]2=O)cc1 247978621 WWRXLIORBSGYLB-LJAQVGFWSA-N 463.407 6.750 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccccc4F)Oc4ccc(Br)cc4[C@H]3C2)cc1 248251929 QAHQUHOKYJJTHV-GGAORHGYSA-N 453.311 5.839 0 50 JKAA CCCC(=O)O[C@@H]1C=C2C(Cl)=C[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1 254438493 WMNKNTNQPACBNC-LLEKLKQASA-N 477.041 5.895 0 50 JKAA CC1([C@@H]2CC[C@@H]3[C@H]4CCC5=CC6(CC[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)SCCS6)SCCS1 257347864 XJYRXAXQNINNPC-FNGVLVINSA-N 482.846 6.909 0 50 JKAA COc1ccc(C(=O)Nc2sc(NC(=O)[C@H]3C[C@H]3c3cccs3)nc2-c2ccccc2)cc1 1857799521 IJSUUCMKXUJDDG-MOPGFXCFSA-N 475.595 5.875 0 50 JKAA NC(=O)c1cccc(Cn2c(N3CCc4cc(Cl)ccc4C3)nnc2C2(c3ccccc3)CCC2)c1 1875346627 JUZANNSHAPBHEZ-UHFFFAOYSA-N 498.030 5.111 0 50 JKAA CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)Cc2cccc3cnccc23)ccc1Cl 1875349531 ASFUYMITDJMPGN-UHFFFAOYSA-N 457.961 5.732 0 50 JKAA O=C(Nc1sc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccccc1)c1cccc2ccccc12 2050024859 DNYPXYHWICVJDR-UHFFFAOYSA-N 474.507 7.901 0 50 JKAA c1ccc(-c2cnc(C[n+]3ccc(-c4cc[n+](Cc5ncc(-c6ccccc6)o5)cc4)cc3)o2)cc1 639642 XVXYFRFQUQOWQP-UHFFFAOYSA-N 472.548 5.335 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)S(C)(=O)=O)cc1C 840184 SKHVRRUSRRDGEL-UHFFFAOYSA-N 477.413 5.829 0 50 JKAA CCOc1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccncc2)cc1 1060333 OVWBCEWVKHLYOQ-UHFFFAOYSA-N 462.560 5.132 0 50 JKAA COC(=O)c1sc2cc(NC(=O)c3cccc(Cn4nc(C)c(Cl)c4C)c3)ccc2c1Cl 1069192 HCRAJSPJVFOGMU-UHFFFAOYSA-N 488.396 6.109 0 50 JKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cc(I)ccc1Cl 1185358 UKYLSQOQTJJFHU-UHFFFAOYSA-N 488.716 5.239 0 50 JKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 1206819 QGVXTQBHYVOKHO-UHFFFAOYSA-N 483.804 5.865 0 50 JKAA COc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1NC(=O)c1ccco1 1217565 ZTZWOOLFNNBVAZ-UHFFFAOYSA-N 481.302 5.815 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)c(C)c1 1803366 PFGNAUNPIWUVEV-UHFFFAOYSA-N 461.612 5.284 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1[C@H](C)Oc1ccccc1 2840638 DNPLNGRGSMHHNK-ZDUSSCGKSA-N 479.375 5.070 0 50 JKAA CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 2874643 RYHCZYNFFSRVOO-UHFFFAOYSA-N 465.406 5.531 0 50 JKAA C[C@@H](C(=O)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)N(c1ccccc1)S(C)(=O)=O 2885355 NRQYPUKDIFWLEE-BYURJTTGSA-N 452.620 5.020 0 50 JKAA CCc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc1 2996553 JSNCABBKGWIPCB-UHFFFAOYSA-N 479.989 5.911 0 50 JKAA O=C(c1ccc(Cl)cc1Cl)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1 3139129 RQTGQDIJVBESLZ-QHCPKHFHSA-N 455.772 6.916 0 50 JKAA biogenic CC(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 3929426 FZSQPQGERLSIOR-PMERELPUSA-N 457.658 6.272 0 50 JKAA in-vitro O=C(N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31)C12CC3CC(CC(C3)C1)C2 9334963 MUOCGNSFLHCBSS-WKDDANMNSA-N 456.674 7.125 0 50 JKAA COc1ccc(C2=N/C(=C/c3cc4cc(OC)ccc4nc3Sc3ccc(C)cc3)C(=O)O2)cc1 12461899 VIKQWFGDXWDVDM-PCLIKHOPSA-N 482.561 6.056 0 50 JKAA O=C(c1cc2c(cc1F)O[C@](c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1 13975598 VUCKSZWMRCSPME-XMMPIXPASA-N 492.305 5.417 0 50 JKAA in-vitro Cc1ccccc1-c1cccc(CN2CCC3(CC2)C(=O)N(C)C(=O)N3Cc2ccccc2)c1 14744567 TVZWTGZRTZLSKG-UHFFFAOYSA-N 453.586 5.091 0 50 JKAA Cc1ccc(CN2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)cc1 14878737 SIPVJJDZDRRDPV-VWLOTQADSA-N 452.545 5.462 0 50 JKAA CSc1ccc2cc(CN(CCN(C)C)C(=O)CC3CCCC3)c(-c3cccs3)nc2c1 15000587 UYAYRUORZBCZMF-UHFFFAOYSA-N 467.704 6.156 0 50 JKAA O[C@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1cccc(C(F)(F)F)c1 19909097 JOSYBHUUYCTSMP-FQEVSTJZSA-N 454.310 5.118 0 50 JKAA CC(C)(C)[C@@H](/C=C/c1ccc(Cl)cc1Cl)NC1=NC(=S)N(c2ccccc2)C12CCCC2 22203811 ILVPLVRVECMXLG-XSEIIIHRSA-N 486.512 7.527 0 50 JKAA Clc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 25578353 CXMLQHQDQKIPIV-RSXGOPAZSA-N 489.800 7.498 0 50 JKAA O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCC[C@H]4Cc4ccccc4)nn3)cc2)c1 169340077 SSSCOJOXPDDHOO-VWLOTQADSA-N 466.541 5.376 0 50 JKAA in-vitro COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C 253609738 DESKMGPXRKEZPC-HOQSRATCSA-N 490.681 5.708 0 50 JKAA CN1CCCCC[C@@H]1C(=O)N1CCC(n2c(C3CCC3)nc3cc(C(F)(F)F)ccc32)CC1 299796985 SXUMEDYNZBNHAC-JOCHJYFZSA-N 462.560 5.361 0 50 JKAA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Cl)cc1I 606241662 RJXBFSMUWPWPFN-UHFFFAOYSA-N 454.692 5.016 0 50 JKAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1OC 888089247 QUUXQJYSBPCBNM-XMMPIXPASA-N 459.546 5.164 0 50 JKAA CC(=O)c1sc2nc(C)c3c(c2c1-n1cccc1)C[C@](C)(O)[C@@H](C(C)=O)[C@H]3c1ccc(Cl)cc1 1857795517 UYKMSKHMENRAHL-MYIHVTGJSA-N 493.028 5.896 0 50 JKAA Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)sc1C 1875335063 QYJZXCDLAUWZQS-UHFFFAOYSA-N 459.493 5.590 0 50 JKAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)N1CCc2c(F)ccc(F)c2C1 1875340984 BIYKCPIVOUKHRW-UHFFFAOYSA-N 475.499 5.002 0 50 JKAA COc1ccccc1N=c1[nH]nc(SCc2nc3c(F)cccc3n2-c2ccccc2)s1 1875342429 QVEJBKHRSPSROY-UHFFFAOYSA-N 463.563 5.483 0 50 JKAA O=C(N[C@@H]1CC2(CCCC2)Oc2ccc(Cl)cc21)[C@H](Cc1ccc(O)cc1)C(F)(F)F 1875343175 SOBFMKMCFBGADZ-RBUKOAKNSA-N 453.888 5.719 0 50 JKAA Cc1oc2cc(Br)c(OCC(=O)OCc3ccccc3)cc2c1C(=O)OC(C)C 623843 SKIRPCWIYNQKCB-UHFFFAOYSA-N 461.308 5.191 0 50 JKAA biogenic Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 777959 XSVLZUDEOSANIW-HNNXBMFYSA-N 451.206 5.061 0 50 JKAA CCOc1ccc2nc(S[C@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3=O)sc2c1 985204 QDYDOUGVIAXEDX-INIZCTEOSA-N 453.372 5.426 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)COc4ccc(Br)cc4)ccc3o2)cc1 989777 SXTBFSYOCMJZKJ-UHFFFAOYSA-N 453.292 5.283 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccc(O)c(OC)c1)n1c-3nc2ccccc21 1421452 CZEJSPJXTXYPCS-QHCPKHFHSA-N 458.543 5.454 0 50 JKAA Cc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2-c2ccc(Cl)cc2)cc1 1791614 CQAFFWXJXQMQJV-UHFFFAOYSA-N 459.924 7.207 0 50 JKAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCCCC2 2086384 USQDIPKWMCCADP-UHFFFAOYSA-N 458.967 6.063 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(F)cc4)c(C)s3)c3ccccc3n2)cc1C 2738102 BTCJXGAANGXVDN-UHFFFAOYSA-N 467.569 7.342 0 50 JKAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)Nc2ccc(OC)cc2)cc1 2895384 SVVHCPRWMCECNZ-LFVJCYFKSA-N 488.540 5.012 0 50 JKAA C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 9891942 RLKPNJATTNBRJU-QFIPXVFZSA-N 492.641 5.115 0 50 JKAA COc1cccc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c1O 11838333 IHWFUMPUYIGYHM-UHFFFAOYSA-N 450.966 5.572 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OC)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 12195552 NQRAZPROMDMJJQ-VWNXMTODSA-N 455.341 6.253 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccccc3C)CC2)c1 12246843 IVZRXFSFRPOPJK-VWLOTQADSA-N 478.662 5.235 0 50 JKAA COc1cccc(C[C@H](C2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)N(C)C(=O)c2ccco2)c1 12338110 UERXBCJOJBOZGC-HHHXNRCGSA-N 498.627 5.274 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 12376957 GNPNHPDMRKGMIM-UHFFFAOYSA-N 462.597 6.010 0 50 JKAA CN(CCc1ccccc1)C(=O)c1nc2sccn2c1CN1CC[C@H](C2CCCCC2)C1 12445788 KWZZJLGEICEQHC-QFIPXVFZSA-N 450.652 5.113 0 50 JKAA COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 13558222 PPMUFCXCVKVCSV-VNNAKPRGSA-N 468.722 7.530 0 50 JKAA CC(C)(C)c1cc(CCC(=O)Nc2c3c(nc4ccccc24)CCCC3)cc(C(C)(C)C)c1O 13576404 RHLGOYXKJSSVAB-UHFFFAOYSA-N 458.646 6.986 0 50 JKAA CSc1ccc(C(=O)N2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1 14993820 VEYXSISJPHMJOD-AREMUKBSSA-N 494.632 5.685 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2ccc3ncccc3c2)CC1 14996945 QEKNMULRQFTLAR-MHZLTWQESA-N 488.031 6.077 0 50 JKAA COc1cccc(C[C@H](C2CCN([C@H]3CCc4ccccc4C3)CC2)N(C)C(=O)c2ccco2)c1 15000049 UVFDRRJQBBWETJ-XTEPFMGCSA-N 472.629 5.241 0 50 JKAA COc1ccc(CN(C2CCCC2)S(=O)(=O)c2c(C)noc2C)cc1OCc1cccs1 15004649 KAQUSEQNBRHAPJ-UHFFFAOYSA-N 476.620 5.074 0 50 JKAA CC[C@@H]1CCc2sc(C(=O)Nc3nn(Cc4ccc(Cl)cc4)cc3Br)cc2C1 20568559 HPCLPGCPPDMGTQ-CYBMUJFWSA-N 478.843 6.176 0 50 JKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25576745 HDUQKCGLXVHXDZ-LBNVMWSVSA-N 497.392 6.663 0 50 JKAA COc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 25578100 OZQUFMTZLYSPGR-RPLLCQBOSA-N 485.381 6.853 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 139150203 KLURAKFRZWRWTE-QGZVKYPTSA-N 455.576 5.202 0 50 JKAA CC/C(=C/C=C/[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@H]1O[C@H]([C@H](C)C(=O)O)CC[C@@H]1C 245325726 HSZFOQSMGNAIJM-MOUGBRLMSA-N 465.634 6.213 0 50 JKAA Cc1ccc(N2C(=O)C[C@H](C(=O)O[C@@H]3CCc4c(Cl)cc(Cl)cc43)[C@H]2c2cccs2)cc1 1875347769 XCDBYKWJVXBXHZ-LEEZEASISA-N 486.420 6.688 0 50 JKAA COc1ccc2c(-c3ccccc3)c(C(=O)Nc3ccc(OC(F)(F)C(F)(F)F)cn3)oc2c1 1875352225 XYYRPXLBFCOZBT-UHFFFAOYSA-N 478.373 6.290 0 50 JKAA COc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C)cc4)c(C(F)(F)F)oc3c2)cc1 952085 LEELSGIUZIPFBZ-UHFFFAOYSA-N 499.441 5.939 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CSc2nnnn2-c2ccccc2)cc1 1051226 DQGJZRQLKCBENG-UHFFFAOYSA-N 455.465 5.226 0 50 JKAA CCN(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(=O)(=O)c1ccc(C)cc1 1076139 WWIAZIQXOCYBKA-UHFFFAOYSA-N 458.967 5.090 0 50 JKAA O=C(OCC(=O)c1cccc2ccccc12)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 1118140 SHJBMMAFIFSKRZ-UHFFFAOYSA-N 469.880 5.334 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1-c1ccccc1 1134561 LQPCIOHJYPXEFW-UHFFFAOYSA-N 456.567 5.572 0 50 JKAA O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccc(Br)cc1 1138626 UMBJLCXDPYEXOI-UHFFFAOYSA-N 465.376 5.126 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2cc(Cl)ccc2C)cc1 1220279 OLYYPFXZBMEKLD-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccccc3C)ccc2c1=O 1780042 PNOGQDLUHVCBMA-UHFFFAOYSA-N 454.400 6.015 0 50 JKAA biogenic O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)Nc1ccccc1F 1896050 IDMYUEBODFJPJJ-UHFFFAOYSA-N 487.581 5.984 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1Cl 2210091 BOYULHYBIYZYOZ-UHFFFAOYSA-N 484.002 5.848 0 50 JKAA O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)Nc1ccc(Cl)cc1 2379902 UPEROEVJXJQWAZ-UHFFFAOYSA-N 499.821 6.081 0 50 JKAA Cc1ccc(-c2nn(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c3ccccc23)cc1 2403637 FRVKHIJJDNJJCW-UHFFFAOYSA-N 465.597 5.243 0 50 JKAA Cc1ccccc1NC(=O)CSc1nnc(CNc2ccc(Cl)c(Cl)c2)n1-c1ccccc1 2507690 HRKABOVRORJUDY-UHFFFAOYSA-N 498.439 6.225 0 50 JKAA Cc1cc(I)ccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 2895514 ZBFOUNYGFQQLMF-SNVBAGLBSA-N 450.103 5.312 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccc(Cl)cc2)cc1 9246755 GQSZHIIJRIKUDC-UHFFFAOYSA-N 493.032 6.252 0 50 JKAA Cc1cccc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2OCc2cccc(C)c2)c1 11691900 WWXVNKZIYQABIG-UHFFFAOYSA-N 462.545 7.235 0 50 JKAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)c3ccco3)C2)cc1)Cc1cccc2ccccc12 11999373 XMSBBYJAUMXDQB-DEOSSOPVSA-N 468.597 5.996 0 50 JKAA CCOc1cc(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCCC2)ccc1OC 12000157 WSHKZSBKWXEJDE-VWLOTQADSA-N 476.661 5.324 0 50 JKAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1 12338102 NBISTSGFEVDCCI-UHFFFAOYSA-N 468.572 6.765 0 50 JKAA O=C(C[C@H]1c2ccccc2Sc2ccc(Cl)cc21)Nc1ccccc1C(=O)N1CCCC1 16382194 SGZGQOKYRODRPT-FQEVSTJZSA-N 463.002 6.201 0 50 JKAA C[C@@H](c1ccccc1)N1C[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)C1=O 44126789 AFAJVRDMJZZFFQ-RFJFUGTDSA-N 477.604 5.576 0 50 JKAA O=C(c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc([C@H]2C[C@H]2C(=O)c2ccc(F)cc2)cc1 247798123 DQPSWZARSINVRR-JLLPCOHGSA-N 463.346 6.561 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C 257357442 OARSBVJBXGMAEH-HMVYXAKRSA-N 470.782 8.676 0 50 JKAA COc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(C)cc3)on2)c1 1775965278 YTQPHKZRXTZVAB-UHFFFAOYSA-N 464.525 5.441 0 50 JKAA CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2C[C@@H](O)[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 1848443729 VGALEQRDKRZJFD-ZPBWPYFTSA-N 476.742 5.712 0 50 JKAA CC1(C)[C@@H](C(=O)Nc2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)[C@@H]1C=C(Cl)Cl 1857798984 INZPRLAHWGSOPL-MAUKXSAKSA-N 462.764 6.587 0 50 JKAA O=C(NCCc1ccccc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 675204 ABVLRVOQWSBEHY-HKUYNNGSSA-N 483.321 5.823 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(Cl)cc1 1065163 VNAWADDSOPVBBI-UHFFFAOYSA-N 454.357 5.208 0 50 JKAA CCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccncc2)cc1 1144088 HGOBWSMKPOUIDE-UHFFFAOYSA-N 463.994 5.584 0 50 JKAA COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)cc1OC 1147440 QOUHDTZZWFBVSU-UHFFFAOYSA-N 473.356 5.235 0 50 JKAA CCc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 1166219 ZESGOIDGRVBRDG-UHFFFAOYSA-N 477.413 5.385 0 50 JKAA CCOc1ccc(N(Cc2ccc(C(=O)N[C@@H](C)CC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1189674 PMPOUYFARWQALA-NRFANRHFSA-N 480.630 5.318 0 50 JKAA O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 2215458 KSWFQUXVHKNGFY-UHFFFAOYSA-N 472.467 5.823 0 50 JKAA COc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1COc1ccccc1Cl 2735385 JRJUJNAHOQXGOF-UHFFFAOYSA-N 464.993 6.166 0 50 JKAA CCOc1cccc(-c2cc(C(=O)N[C@@H](CC)c3ccc(C(C)C)cc3)c3ccccc3n2)c1 2807634 PTAQEBPULSTPDP-MHZLTWQESA-N 452.598 7.305 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2nc(C3CC3)cc(C(F)F)n2n1 2881904 IBLNMDFSERYQMP-UHFFFAOYSA-N 482.512 5.702 0 50 JKAA COc1ccc(OC)c(-c2csc(-c3c(N)c(C(=O)c4ccccc4)n4ccccc34)n2)c1 8611760 MLCNUXQZGYXNOH-UHFFFAOYSA-N 455.539 5.560 0 50 JKAA CCN(CC)c1ccc(NC(=O)c2ccccc2OCC(=O)Nc2ccccc2Cl)cc1 9968627 QOIUQJQXNHZBDD-UHFFFAOYSA-N 451.954 5.456 0 50 JKAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc([C@H]3CCCCO3)s2)CC1 11766315 XKARCXNHKOJELE-OAQYLSRUSA-N 453.570 5.826 0 50 JKAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2cc(C)nc4cc(C)cc(C)c24)CC3)cc1Cl 12182586 ZRXSSQWINRDQPA-OAQYLSRUSA-N 492.019 5.703 0 50 JKAA CCN(CC)C(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccn1)C2 12247747 PDRGJVRTMAPNLP-QFIPXVFZSA-N 487.547 5.431 0 50 JKAA C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 14089743 NBGQZFQREPIKMG-PONOSELZSA-N 456.711 7.090 0 50 JKAA endogenous,in-man COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4F)CC3)ccc2o1 14991036 USQYSAJMCLFGKS-UHFFFAOYSA-N 492.522 5.456 0 50 JKAA O=C(/C=C/c1cccs1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 15067288 PQJJOTSKZZJDNE-VMPITWQZSA-N 475.545 5.510 0 50 JKAA O=C1CC[C@@H]2CN(C/C=C/c3ccco3)CC[C@@H]2N1CCC(c1ccccc1)c1ccccc1 15069338 RAHMIVBCKZUGIM-AXONLZNWSA-N 454.614 5.828 0 50 JKAA COc1cc2c(cc1NC(=S)Nc1ccc(Br)cc1Cl)oc1ccccc12 16347004 HATQGHCKXJBGPJ-UHFFFAOYSA-N 461.768 6.819 0 50 JKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCC[C@@H]1c1ccccc1F 21150778 FYOPTTUZPYYRTL-QGZVFWFLSA-N 460.456 5.593 0 50 JKAA COc1ccccc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25578237 IACUNCNACMFBBJ-REWPJTCUSA-N 459.760 6.898 0 50 JKAA O=S(=O)(Nc1ccccc1-c1nc(-c2cccs2)no1)c1ccc(-c2ccccc2)cc1 170623682 GZFRNOQVZKPDOP-UHFFFAOYSA-N 459.552 5.933 0 50 JKAA C[C@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@H]4c4ccccc4)[C@H]3C2=O)cc1)C(=O)c1ccccc1 239174238 POUUQZGFKYJEAO-UCTKWWCNSA-N 493.559 5.044 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3cccc(OC(F)F)c3)C2=C1O 888090437 ZBPPJOSHWOJZQN-JOCHJYFZSA-N 465.500 5.748 0 50 JKAA C[C@H](NC(=O)CC(C)(C)C1CCCCC1)C1CCN(c2cc(C3CCCCC3)ncn2)CC1 1875337064 RAGQCVBXHWEJAO-NRFANRHFSA-N 454.703 6.242 0 50 JKAA CC(=O)N[C@@H](C)c1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)c3cccnc23)s1 2325852959 ZQFINGOPGGAJNI-HNNXBMFYSA-N 467.572 5.087 0 50 JKAA Cc1cc(=O)oc2cc(OCc3nc(-c4ccc(-c5cccc(CO)c5)cc4F)no3)ccc12 2325873493 IZUIVWOINZSPFH-UHFFFAOYSA-N 458.445 5.029 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2c(C)cc(C)cc2C)sc(C(=O)Nc2ccccc2)c1C 634954 CWVVMJORANVXMC-UHFFFAOYSA-N 480.586 5.428 0 50 JKAA O=C(Nc1ccc(-n2cccc2)c(Cl)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 719189 KCOQGBLKUBCLGS-UHFFFAOYSA-N 488.281 5.974 0 50 JKAA O=C(Nc1ccccc1Br)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 825571 WBHBVBGVXCQLSZ-UHFFFAOYSA-N 495.686 6.083 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCc2ccccc2)cc1 840751 XGLPHTTVQUCORL-UHFFFAOYSA-N 484.621 5.363 0 50 JKAA O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1nc(-c2ccccc2)cs1 849792 HJGNIJVSHMRYHW-UHFFFAOYSA-N 473.377 5.353 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1Br 881847 UIIZPQRDPIXAFX-UHFFFAOYSA-N 497.374 5.096 0 50 JKAA O=C(CSc1ncnc2scc(-c3ccc(Br)cc3)c12)Nc1ccccc1 1911901 NEGXYGWBGLZUIH-UHFFFAOYSA-N 456.390 5.852 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 2055603 VIHVRPIRECDRIM-UHFFFAOYSA-N 485.775 5.735 0 50 JKAA CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc(C)c1-c1ccc(Cl)cc1 2089784 IVWBIBUXBPDVDU-UHFFFAOYSA-N 483.804 7.504 0 50 JKAA COc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1Cl 2177979 GBNFXGVUSNPSHS-MRXNPFEDSA-N 460.799 6.541 0 50 JKAA Cc1cc(C)c2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)cc(=O)c2c1 2364786 GWFLWMUXQSXEGC-UHFFFAOYSA-N 476.554 5.125 0 50 JKAA COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 2507657 HUJZDDQHPQMFCG-UHFFFAOYSA-N 474.586 5.203 0 50 JKAA Cc1ccc(C)c(-c2csc(NC(=O)c3cc4cc(Cl)ccc4oc3=O)c2C(N)=O)c1 2789383 ORTAOHJNUIHQCO-UHFFFAOYSA-N 452.919 5.143 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1 2823123 MAQNPQVCPPGTQU-UHFFFAOYSA-N 476.020 5.852 0 50 JKAA Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3N2)cc1 2840331 HNEMSGXEOBXYRM-MSOLQXFVSA-N 484.856 6.479 0 50 JKAA COc1ccc(C)cc1NC(=O)COc1ccc2c(=O)c(-c3ccccc3C)c(C)oc2c1C 2857522 DJGJJSYGJZZIIT-UHFFFAOYSA-N 457.526 5.720 0 50 JKAA c1ccc2nc(-c3ccc(-c4ccc(-c5ccc(-c6cnc7ccccc7n6)cc5)cc4)cc3)cnc2c1 2895958 LZNOHQYOJPPURG-UHFFFAOYSA-N 486.578 8.241 0 50 JKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 2972777 VHYWUDXXSHIDIM-UHFFFAOYSA-N 452.766 6.025 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cccc2ccccc12 2998682 GBPFUNWVIODNJB-UHFFFAOYSA-N 457.942 6.428 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1cccn1-c1cccnc1)CC2 11786941 LPIYGROKXWIVEY-HHHXNRCGSA-N 468.645 5.103 0 50 JKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 12494196 BHYOQNUELFTYRT-DPAQBDIFSA-N 466.728 7.216 0 50 JKAA endogenous,in-man COc1ccc([C@@H]2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1 15671015 QARDNCLZEMNQGO-SFHVURJKSA-N 472.492 5.463 0 50 JKAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(OCc3ccccc3)cc2)CC1 16393479 IMUVWUMXVRIZTK-UHFFFAOYSA-N 477.992 5.230 0 50 JKAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 17988910 XJESGUOVKGXOEP-IRXDYDNUSA-N 465.764 5.379 0 50 JKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccc(Br)cc1)O2 25577182 FJYAAEOSCIUICM-RSXGOPAZSA-N 489.800 7.498 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN23)cc1 25783044 XRTWHEZZNKXZQY-AVRDEDQJSA-N 469.360 5.272 0 50 JKAA Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1cccs1)N1C=Cc3ccccc3[C@@H]21 245312561 VWVZIQITDHHUGW-GSPCLOLRSA-N 474.969 5.108 0 50 JKAA CN1[C@@H]2c3ccccc3[C@@H]1[C@@H]1[C@@H]3O[C@H](c4cc5c(cc43)[C@@H]3O[C@@H]5[C@@H]4[C@H]3[C@@H]3c5ccccc5[C@@H]4N3C)[C@H]21 254443519 PYSUFBAWMWFLQU-FYTCSTLLSA-N 472.588 5.886 0 50 JKAA CCc1nc2cc(NC(C)=O)cc(C(=O)N(C)Cc3cc4ccccc4s3)c2n1Cc1cccnc1 299776519 CUHNKNWBQKQCQH-UHFFFAOYSA-N 497.624 5.487 0 50 JKAA Cc1ccccc1[C@H]1CCN(c2nnc(-c3nnc(O)c4ccccc34)n2Cc2ccc(F)cc2F)C1 1875322393 RBYUKZWHKFWBAN-SFHVURJKSA-N 498.537 5.223 0 50 JKAA CC12C[C@@H]3C[C@H](C1)CC(C(=O)N1CCC[C@H](C4CN(c5nc6ccc(F)cc6o5)C4)C1)(C3)C2 1875337308 WNMGJPKBMZGGTH-HVGZVDPYSA-N 451.586 5.248 0 50 JKAA C[C@H](Sc1nnc(COc2cccc3ccccc23)n1-c1ccccc1)C(=O)Nc1nccs1 643387 KUEJFOPQDOZRHT-KRWDZBQOSA-N 487.610 5.575 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 822734 IWRSRRGWWBCWOZ-UHFFFAOYSA-N 481.371 5.132 0 50 JKAA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1232105 RTBRCBOJRDJQNJ-HNNXBMFYSA-N 451.206 5.061 0 50 JKAA CCn1cc([C@H](C)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)c(C)n1 2112293 BLEHMIARWISVKH-AWEZNQCLSA-N 497.824 6.334 0 50 JKAA CC(C)CC(=O)Nc1scc(-c2ccccc2)c1C(=O)Nc1ccccc1Br 2158785 IDBXSTLVYFMLQC-UHFFFAOYSA-N 457.393 6.415 0 50 JKAA aggregator O=C(C[C@H](c1ccccc1)[C@@H](Cc1ccccc1)C(c1ccccc1)c1ccccc1)c1ccccc1 2173536 YJQROHNXUDPIIV-KKLWWLSJSA-N 480.651 8.734 0 50 JKAA O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 2582961 ROLACDNYVXPHFY-UHFFFAOYSA-N 485.277 5.350 0 50 JKAA O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc(OCc2ccccc2)c1 2870451 WUHLJBQFJMHKAO-UHFFFAOYSA-N 459.615 5.378 0 50 JKAA COc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SC(=O)c3ccc(Cl)cc3)[nH]2)cc1 6017589 BMSYVYMQAKMTSZ-UHFFFAOYSA-N 499.013 5.812 0 50 JKAA CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OC 8606660 DTKGQDOMJBLJCZ-MHZLTWQESA-N 484.556 5.110 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1 11967636 WNPZJQDULFDCTK-MUUNZHRXSA-N 496.611 5.009 0 50 JKAA c1ccc(Cn2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccc4ncccc4c3)CC2)cc1 12247335 BDEDBQYGCZMRFB-SANMLTNESA-N 499.684 5.525 0 50 JKAA COc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1OC 14994394 POAYCWJBRMCJGL-UHFFFAOYSA-N 496.036 5.257 0 50 JKAA Cc1ccc(NC2(c3nnnn3[C@@H](/C=C\c3ccc(Cl)cc3Cl)C(C)(C)C)CCCCC2)cc1 15636796 QJHVFAWDUVEICL-XIIDQYHESA-N 498.502 7.860 0 50 JKAA CC(C)(NC(=O)NCCc1ccccc1)c1cccc(C(C)(C)NC(=O)NCCc2ccccc2)c1 15777530 RLJIQTMJTUFKCN-UHFFFAOYSA-N 486.660 5.241 0 50 JKAA CCc1sc(NC(=O)c2sc3cccc(F)c3c2Cl)c(C(=O)OC)c1-c1ccccc1 20191131 LPNZTPBVOMHTDB-UHFFFAOYSA-N 473.978 7.024 0 50 JKAA Cc1cc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)n(Cc2ccccc2Cl)n1 20608207 IBRIVFKNEFWDOH-UHFFFAOYSA-N 453.877 5.113 0 50 JKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCC[C@H]1c1ccc(F)cc1 21150845 PNTPZCBAHIPFJY-KRWDZBQOSA-N 460.456 5.593 0 50 JKAA C[C@H](CCC(=O)Nc1cccc(Br)c1)CC(=O)Nc1cccc(Br)c1 25539791 ZCLUQZMTCPDNKI-CYBMUJFWSA-N 468.189 5.595 0 50 JKAA Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 26892115 ZSBYTGRKIKIRRJ-UHFFFAOYSA-N 478.599 7.156 0 50 JKAA CSc1nc(N)cc(Oc2ccc(-c3n[nH]c(Nc4cccc(C(F)(F)F)c4)n3)cc2)n1 68199950 CMYHZFCJPORPHY-UHFFFAOYSA-N 459.457 5.121 0 50 JKAA in-vitro Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)c2)cc1 239248115 YCAAKOLDLQEYNF-KQCYOHNVSA-N 495.575 5.497 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H]([C@H]1CC=C(C)C[C@H]1C)Nc1ccc(Br)cc1-2 245226964 UHCQCXZPMIPCEM-PTSWNOGYSA-N 475.456 6.316 0 50 JKAA Cc1cc(C)c(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(Cl)cc2Cl)c(C)c1 1857799563 LCJNKSFCTJSMAH-UHFFFAOYSA-N 464.396 6.701 0 50 JKAA C[C@@H](C(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)c(F)c1 1875332379 QCIVAIKNKCOACY-CYBMUJFWSA-N 450.894 5.161 0 50 JKAA C[C@@H](c1cccc(O)c1)N(C)C(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861388 OKQFWSVJZDJWTD-IBGZPJMESA-N 463.541 5.080 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 671403 XUKJTCMNAQLQIH-OAHLLOKOSA-N 491.396 5.151 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccc(Br)cc1 822733 JRYMBMWFKJTJAK-UHFFFAOYSA-N 465.372 5.182 0 50 JKAA O=C(Cc1ccccc1)Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 990671 FBXZSYFFKOZGNW-AGTZKDDFSA-N 485.539 5.231 0 50 JKAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cc2Cl)CC1 1065302 YPDLQVJMVVLTPP-UHFFFAOYSA-N 451.929 5.002 0 50 JKAA COc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 1166338 KNQRJKVRLOUUJG-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1 2256861 IBRHTLLRVRHAGH-ZEQRLZLVSA-N 471.358 5.562 0 50 JKAA O=C(CCSCCC(=O)NCc1ccc(Cl)c(Cl)c1)NCc1ccc(Cl)c(Cl)c1 2748059 CSWJNHMFTMYXHT-UHFFFAOYSA-N 494.271 5.746 0 50 JKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12)N1CCc2ccccc21 2776613 QONIKYZNKZDNAP-UHFFFAOYSA-N 458.443 5.771 0 50 JKAA O=C(Nc1ccc(Br)cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 2857981 LCHRGKMQGYOVDW-UHFFFAOYSA-N 462.697 5.475 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2ccc(Cl)c(Cl)c2)cc1 2868441 JMEBGSNDJXDQNA-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccc(Cl)cc32)cc1OC 2890783 XCJOEGPGTRESQD-RUZDIDTESA-N 486.351 5.018 0 50 JKAA O=C(NC(=O)c1c(-c2ccccc2)cnc2ccccc12)NC(c1ccccc1)c1ccccc1 2898606 KIALOOWMKZOTGB-UHFFFAOYSA-N 457.533 6.131 0 50 JKAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Br)c3)N2C1=O 3127851 VGLCUSALIIPMIE-FPOVZHCZSA-N 452.352 5.009 0 50 JKAA Cc1ccc(-n2c(/C=C/c3ccccc3O)nc3ccc(I)cc3c2=O)cc1 9122305 HPQDBGPONSMFCY-MDWZMJQESA-N 480.305 5.175 0 50 JKAA CC(C)Oc1ccc(C(=O)N2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3)CC2)cc1 11966685 XPPQHIZONXGZRE-UHFFFAOYSA-N 478.596 6.013 0 50 JKAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc(-c3ccco3)c2)CC1 12041801 DNERCHDTHBAQAR-MUUNZHRXSA-N 482.628 5.276 0 50 JKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)c1cccc(F)c1 12157033 AXWLYTCZPWMGIF-UHFFFAOYSA-N 458.533 5.647 0 50 JKAA COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 13776676 VVNRXHLRZKJTDX-CTUHWIOQSA-N 463.405 5.309 0 50 JKAA biogenic,in-vitro O=C(c1ccccn1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 14997613 NYEYOCJSQPWBIP-QHCPKHFHSA-N 478.976 5.385 0 50 JKAA COc1cccc(OCCOc2c(Cl)cc(Cl)cc2/C=C2\SC(=S)N=C2O)c1 15800464 FEBVYWISKGYMDR-PXNMLYILSA-N 456.372 5.789 0 50 JKAA Cc1cc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)n(Cc2cccc(Cl)c2)n1 20608201 LUKNKUYRHLYDLQ-UHFFFAOYSA-N 453.877 5.113 0 50 JKAA CCCC1(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(CCC)c2ccc(o2)C(C)(C)c2ccc1o2 25784009 DAQFENDOKCNNRN-UHFFFAOYSA-N 488.668 9.236 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3ccon3)ccc2c1NC(=O)c1ccc(C)cc1C 64093335 FFOYZKATRGKBFZ-INIZCTEOSA-N 478.574 5.133 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 100721662 JCMZHKDSHQCMEQ-IGKIAQTJSA-N 497.934 5.720 0 50 JKAA CSc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 100773338 XAFDVTZFXFYEQN-ZLNRFVROSA-N 464.974 5.109 0 50 JKAA O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc13)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 105311233 KIKOTLHHUZMWIV-YDOWWZDFSA-N 496.004 5.791 0 50 JKAA ClC1=C[C@@H]2[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3[C@@H]1[C@H]1C3c4ccccc4C(c4ccccc43)[C@@H]21 254566299 KAXAVPHOMPMETI-MYXAJHGPSA-N 495.065 8.416 0 50 JKAA O=C(NCc1ccccc1)c1ccc(NCc2nc3c(s2)C[C@@H](c2ccccc2)CC3)cc1 2325853499 RFULZEPNVBCUGP-QHCPKHFHSA-N 453.611 5.958 0 50 JKAA Cc1cc(C)c([C@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccccc2)c(C)c1 668976 JHIVQNIQWCTARO-QFIPXVFZSA-N 464.363 5.286 0 50 JKAA Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)c1 836702 WPGXZOBQXULCKO-HNNXBMFYSA-N 451.206 5.061 0 50 JKAA CC(=O)N1CCc2nc3sc(C(=O)Nc4ccc(C(C)(C)C)cc4)c(N)c3c(C(F)(F)F)c2C1 1125865 USHLJWLXFGJJLR-UHFFFAOYSA-N 490.551 5.352 0 50 JKAA Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(Br)cc2)c1 1170984 VHHGFPSSRKFDBL-UHFFFAOYSA-N 475.346 5.448 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 2060370 DCNDNZXONOWTSD-UHFFFAOYSA-N 484.787 6.340 0 50 JKAA Cc1ccc(C)c(C(=O)COC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccc(C)cc23)c1 2577070 HFNMSVFWUPHRFJ-UHFFFAOYSA-N 485.583 7.534 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 2731756 RTDXJVVCHFVKML-UHFFFAOYSA-N 491.396 6.353 0 50 JKAA CCOc1cc(/C=C2/N=C(c3cccs3)OC2=O)ccc1OCCCOc1ccc(OC)cc1 2821815 RZAVSLGDTSUODU-LTGZKZEYSA-N 479.554 5.348 0 50 JKAA CCOc1cc(/C=C2/N=C(c3cccs3)OC2=O)ccc1OCCOc1ccc(C)c(C)c1 2821886 FLSJNVHIPLQUJL-RCCKNPSSSA-N 463.555 5.566 0 50 JKAA COc1cc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c(OC)cc1Cl 2881683 HXGRUWDFAHZXTR-UHFFFAOYSA-N 456.951 5.063 0 50 JKAA O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 2957388 MFCUQIWFWQGTMP-FMIVXFBMSA-N 470.381 5.772 0 50 JKAA Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCCC2)C1 3963017 LSFLAQVDISHMNB-UHFFFAOYSA-N 453.590 5.306 0 50 JKAA in-vivo O=C(/C=C/c1cccc(F)c1)N1CCC[C@@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 11788635 OMMNYYVFWJNKPN-CHHLAKQQSA-N 482.534 5.903 0 50 JKAA C[C@@H](Cc1ccsc1)NC1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1 12247825 XAFXVCDSBAHJFE-IBGZPJMESA-N 468.066 5.772 0 50 JKAA O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2nccc(-c3cccs3)n2n1 13644517 ICNHYLZFSXLFMP-UHFFFAOYSA-N 461.616 5.634 0 50 JKAA O=C(Nc1c(Cl)cccc1Cl)c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1 13960999 DFCWROGEHLNQNP-UHFFFAOYSA-N 463.368 6.734 0 50 JKAA CN1C(=O)C[C@](CC(=O)N2CC[C@H](c3ccccc3Cl)C2)(c2ccc(-c3ccccc3)cc2)C1=O 14883000 FDRMHTRBOVNJGC-ZTOMLWHTSA-N 486.999 5.040 0 50 JKAA C(=C/c1ccco1)\CN1CCC(c2nnc(SCC3CCCCC3)n2C[C@H]2CCCO2)CC1 15071656 SUCDYLXMVFWLJR-QMASLXIKSA-N 470.683 5.615 0 50 JKAA CCCOc1c(Cl)cc(C(=O)Nc2sc3c(c2C(=O)NCCCOCC)CCC3)cc1Cl 16346932 KCBNGJHVSOVKBE-UHFFFAOYSA-N 499.460 5.741 0 50 JKAA COc1ccccc1OCCn1c(=N)n(CCOc2ccc(C(C)(C)C)cc2)c2ccccc21 16474224 JJTQZYONJFPQBS-UHFFFAOYSA-N 459.590 5.386 0 50 JKAA CCOc1ccc(-c2cc(C(=O)Nc3cn(CC)nc3C(=O)NC3CCCC3)c3ccccc3n2)cc1 20215239 YQPZGFXQZVUXJD-UHFFFAOYSA-N 497.599 5.442 0 50 JKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc21 20603728 XYUQEOZVMAUJFV-UHFFFAOYSA-N 463.868 5.791 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4cc(OC)c(OC)c(OC)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 245253863 HWGSWSJAAHENHX-AMGIVPHBSA-N 494.975 6.007 0 50 JKAA COc1cc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c(C(=O)N2CCC[C@H]2c2ccccc2)cc1OC 247814559 AKHAHOKCCPASRM-WWOUZDQESA-N 462.590 5.446 0 50 JKAA COC(=O)[C@]12CC[C@@H](C(C)=O)[C@@H]1[C@H]1CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 253498717 NPQIEWBHYLCYHS-FWMPNTQZSA-N 470.694 6.399 0 50 JKAA biogenic O=C(NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1ccc2[nH]c3c(c2c1)CCCCC3 1775968527 NGIKVZVCPUYFHW-XMMPIXPASA-N 477.608 5.606 0 50 JKAA Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(-c4nc(-c5ccc(C)s5)no4)c3)CC2=O)c(C)c1 1857799704 VBSNTOVIJGOJTQ-IBGZPJMESA-N 472.570 5.382 0 50 JKAA Cc1cccc(C(=O)Nc2nnc(-c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)cc3)s2)c1 1857800870 YFLLSSGKDDUAFK-UHFFFAOYSA-N 484.002 5.393 0 50 JKAA CC[C@@H](O)c1nc(CCc2c(Cl)cccc2Cl)n(-c2ccc(F)cc2C(F)(F)F)n1 1875348391 PFNQNCJCKYAGGG-QGZVFWFLSA-N 462.274 5.961 0 50 JKAA Cc1cccc(-c2cccc(C(=O)Nc3ccc(OCc4cccc(-c5nn[nH]n5)c4)cc3C)c2)c1 1875358072 IIUULXUALWXXRT-UHFFFAOYSA-N 475.552 5.982 0 50 JKAA COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C 600564 JRNUKVFYILMMLX-UHFFFAOYSA-N 486.572 5.222 0 50 JKAA in-vitro Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)c1cccc(Br)c1 719069 ILPWPPGIUHLOBB-UHFFFAOYSA-N 463.375 5.790 0 50 JKAA biogenic,in-vitro COc1cc2c(cc1NC(=O)c1cc3n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N3)oc1ccccc12 918741 BCKNZUJAIUEAMY-AOMKIAJQSA-N 496.445 6.297 0 50 JKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 1003970 FMKGVZRNGFZVNS-IBGZPJMESA-N 452.576 5.043 0 50 JKAA COc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(OC)cc1NC(=O)c1ccccc1 1135138 DLWCXVHRCFPIOY-UHFFFAOYSA-N 468.937 5.406 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)c1 1179735 RAPJIHRCBDRHCU-UHFFFAOYSA-N 497.960 5.301 0 50 JKAA O=C(CCCC(=O)NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1 2114874 WRMRIWFOIIMMSG-UHFFFAOYSA-N 462.593 5.968 0 50 JKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)Oc1ccc(Cl)cc1C(=O)c1ccccc1 2171508 IKQTUMRHKDYWQO-UHFFFAOYSA-N 455.124 7.142 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N[C@H](C)c4cn(CC)nc4C)cc3n2)s1 2794257 GZKBNVXEUKFCDE-GFCCVEGCSA-N 476.528 5.055 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)sc2c1CCCC2 2828889 DROSWJWERYVJOY-UHFFFAOYSA-N 498.655 5.306 0 50 JKAA Cc1sc(N(C(=O)CCc2ccccc2)c2ccccc2Br)nc1-c1ccccc1 2838980 CXFHMGVPIOTRCL-UHFFFAOYSA-N 477.427 7.179 0 50 JKAA O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1Sc1ccccc1 2872911 VEVWVYIYUORKQA-UHFFFAOYSA-N 482.627 5.030 0 50 JKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)COc1ccc(Br)cc1 2880817 APVZEIHFIHIVLG-UHFFFAOYSA-N 453.361 6.052 0 50 JKAA Clc1ccc(C2=NN(c3ccccc3Br)[C@H](c3ccc(Br)cc3)C2)cc1 8386749 SOVRKQFSVCQEHP-NRFANRHFSA-N 490.626 7.221 0 50 JKAA Cc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3ccccc3C)c2=O)CCCCC4)cc1C 8593418 QSIDFOQSYNLDRX-UHFFFAOYSA-N 487.625 5.047 0 50 JKAA CCOc1ccccc1NC(=O)CN1C(=O)C[C@H](c2ccc(OC)c(OC)c2)Sc2ccccc21 8604556 JNVUPRITSOKUQN-RUZDIDTESA-N 492.597 5.311 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2 9235192 MVBMLTIAHXUTET-UHFFFAOYSA-N 493.076 5.689 0 50 JKAA COc1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1-c1cc2ccccc2oc1=O 9934690 AOULXKCBNUTTGP-UHFFFAOYSA-N 461.342 5.416 0 50 JKAA O=C(CSc1nc2ccccc2[nH]1)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 10077430 DDPKROJAYMLHMN-UHFFFAOYSA-N 460.603 5.449 0 50 JKAA O=C(NC[C@@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1)C(c1ccccc1)c1ccccc1 11964157 YSIKJBVENTYPBM-QHCPKHFHSA-N 455.945 5.049 0 50 JKAA COc1cccc(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1OC 14883393 MLALZSAYWTUIIJ-XMMPIXPASA-N 497.035 5.546 0 50 JKAA O=C(NCCc1ccccc1F)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4)CC3)ccc2o1 14972099 RZZGZOFLGYNNNT-UHFFFAOYSA-N 490.550 5.167 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c(OC)c1 14975660 PQRGCMDELCWZMP-VWLOTQADSA-N 497.035 5.546 0 50 JKAA O=C(c1c(F)ccc(F)c1F)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 14989137 ILSWLYOODTVKQJ-LJQANCHMSA-N 474.486 5.643 0 50 JKAA Cc1ccc(F)cc1NC(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@H](C)C1 14991448 PCRVGHCVRUZNRJ-IBGZPJMESA-N 490.575 5.779 0 50 JKAA O=C(c1cc(C(c2ccccc2)c2ccccc2)no1)N1CCC([C@H](O)c2cccs2)CC1 15000226 VZXVRPIOGNRBHD-SANMLTNESA-N 458.583 5.502 0 50 JKAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nn12 16162651 XNBVUJYONRJLFO-UHFFFAOYSA-N 488.425 6.497 0 50 JKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 19893820 FISIBNOJFJUBPJ-ISKFKSNPSA-N 483.793 6.744 0 50 JKAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cccc(Cl)c2)C4)cs1 20451081 VUOOKPZGBNZKRE-CXAGYDPISA-N 471.051 5.133 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3 34526583 FIWGZIBLJWZUEA-CAHOJKFZSA-N 498.748 8.115 0 50 JKAA CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccccc1 248380879 RMMXHCIBQUNLDJ-QONNDPFASA-N 471.557 5.337 0 50 JKAA CNC(c1ccccc1)(c1ccccc1)c1ccccc1N(C)C(=O)c1cc(OC)c2c(c1)OCO2 252496066 PENZAJRSFJDCRR-UHFFFAOYSA-N 480.564 5.212 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2O)C(=O)[C@H]13 252694805 QHSKZVKGIKBLPT-QIYCPJKQSA-N 491.628 5.407 0 50 JKAA biogenic CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 253501141 CKDZWMVGDHGMFR-WKYPQMTMSA-N 456.755 8.740 0 50 JKAA biogenic COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 253609740 DESKMGPXRKEZPC-NFXJJDOWSA-N 490.681 5.708 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)Nc2cccc3cccnc23)cc1F 1775965187 LVMIHXUCXMQJHQ-DHIUTWEWSA-N 492.554 6.368 0 50 JKAA COc1ccc([C@@H](CNC(=O)NCc2ccc(-c3ccc4ccccc4c3)cc2)N2CCCC2)cc1 1875351927 NSUIAYPRQHFZMF-SSEXGKCCSA-N 479.624 6.152 0 50 JKAA C[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]2[C@@H]1C 2084072811 MUCRYNWJQNHDJH-NUSWYXJCSA-N 454.695 7.298 0 50 JKAA CN(C)C[C@@H](c1ccccc1)N(C)C(=O)[C@H](Oc1cccc(Cl)c1Cl)c1ccccc1 2325827997 WCNPUGYNYVAGGF-XUZZJYLKSA-N 457.401 5.875 0 50 JKAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)c1 674202 YJYBXXLXBFTWKQ-INIZCTEOSA-N 493.412 5.817 0 50 JKAA COc1ccc(CN(CC[C@@H](c2ccccc2OC)[C@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 856798 IBRKOWZDJXRAHJ-UKILVPOCSA-N 491.628 6.318 0 50 JKAA biogenic Cc1cccc(C)c1NC(=O)C1(NC(=O)N2C(=O)c3ccccc3C2=O)CCC(C(C)(C)C)CC1 1058371 TXHNSSWYJIIETH-UHFFFAOYSA-N 475.589 5.223 0 50 JKAA CC(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 1066577 VPGNKSYNLGSRLP-UHFFFAOYSA-N 451.954 5.271 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nc(-c4ccccc4)cs2)C3=O)cc1C 1099249 DRYBUIOTMQALRT-UHFFFAOYSA-N 496.544 5.267 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(Br)c(Cl)c1 1117690 JZKNMWIRXHUUOE-UHFFFAOYSA-N 493.810 5.321 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1cc(Cl)ccc1Cl 1144003 CTFHTWJNFDAUMV-UHFFFAOYSA-N 475.703 5.070 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 1165486 PNGWNFXXFBHBIB-INIZCTEOSA-N 451.320 5.233 0 50 JKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccc3ccccc23)cc1 1206994 PWLPRGSJHYYRHM-UHFFFAOYSA-N 464.974 5.712 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)c3ccccc3n2)cc1 2081389 HZCWCOXUXWLYSV-UHFFFAOYSA-N 470.594 6.443 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)c1ccccc1 2394089 MCRSHDZWVOBYBG-UHFFFAOYSA-N 452.988 5.564 0 50 JKAA O=C(N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2517148 SYOBJKCXNRQOGA-NDEPHWFRSA-N 491.543 5.452 0 50 JKAA O=C(Nc1ccccc1Sc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2852571 NJCJNEYGSNRCGH-UHFFFAOYSA-N 487.046 5.531 0 50 JKAA Cc1c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cccc1-c1nc2ccccc2s1 2986574 CZUMJHWULBLZBW-UHFFFAOYSA-N 477.800 7.249 0 50 JKAA CCCCN(CC)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CC)CCCC)cc2)cc1 4283109 MHOWWHZROLUNCE-UHFFFAOYSA-N 452.643 6.585 0 50 JKAA Cc1c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cccc1-c1nc2ncccc2o1 6428461 ZFRPXZSATDEAOK-UHFFFAOYSA-N 473.488 6.224 0 50 JKAA aggregator COc1cc2cc(CNCc3ccc(Cl)cc3)c(=O)n(CC3CCCCC3)c2cc1OC 12056380 XOGNCCHJLRWJOV-UHFFFAOYSA-N 454.998 5.542 0 50 JKAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)[C@H]1CCOC(C)(C)C1)C2 12212758 DRWGFYRUIILKRN-SFHVURJKSA-N 465.615 5.893 0 50 JKAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@@H](C)CC(F)(F)F)cnc2n1CCC(C)C 14539180 XDZNUOARHJCYQB-AWEZNQCLSA-N 480.487 5.467 0 50 JKAA C[C@H](CCN1CCC2(CC1)C[C@H]2C(=O)NCC1(c2ccccc2)CCOCC1)c1ccccc1 14879337 WCAZGJFCYQJIGE-SQHAQQRYSA-N 460.662 5.147 0 50 JKAA Cc1cc(C)n(CCC(=O)N(Cc2ccco2)Cc2cc3ccc(Cl)cc3nc2N2CCCC2)n1 14880879 JPCUBYTVPRIIMF-UHFFFAOYSA-N 492.023 5.514 0 50 JKAA Cc1ccsc1C(=O)N(Cc1cccc(OCCc2scnc2C)c1)C[C@H]1CCCO1 15007698 FJANNUABUZOHQF-OAQYLSRUSA-N 456.633 5.264 0 50 JKAA Fc1ccc(CSc2nnc(C3CCN(Cc4ccccc4F)CC3)n2C[C@H]2CCCO2)cc1 15067260 MNTSCVQFCWJPIV-HSZRJFAPSA-N 484.616 5.407 0 50 JKAA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(-c3ccccc3)cc2)C(Cl)(Cl)Cl)cc1 15856864 NHWWYYKCZSXUFG-NRFANRHFSA-N 492.859 6.075 0 50 JKAA Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc1ccc(Cl)cc1Cl 16225233 UZVCGEAGTHTCFI-UHFFFAOYSA-N 457.364 5.203 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1cc(-c2cccs2)nc2ccccc12 16392385 FTJNJAUONXODTR-UHFFFAOYSA-N 499.617 5.694 0 50 JKAA O=C(Nc1cc(Cl)cc(Cl)c1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 18172677 WCNIUJWDZJIEAF-ORMMXULVSA-N 470.198 5.282 0 50 JKAA O=C(c1cc(C(F)(F)F)ccc1Cl)N1CC[C@H]2[C@H](CCC(=O)N2CCc2ccccc2F)C1 20203210 MAEKAXQWDTZTSN-IERDGZPVSA-N 482.905 5.194 0 50 JKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)c1 20617575 JTFVRMRWWZGCEH-UHFFFAOYSA-N 471.344 5.674 0 50 JKAA Fc1ccccc1[C@H]1C2=C(N=C3NC=NN31)c1cc(Cl)ccc1O[C@H]2c1cccc(Cl)c1 25783991 OWSFVLHOUDHDMA-GOTSBHOMSA-N 465.315 5.937 0 50 JKAA CC(C)(C)[Si](CCCCOC(=O)C12CC3CC(CC(C3)C1)C2)([Si](C)(C)C)[Si](C)(C)C 169794772 CUMQDIMOZZEVNJ-UHFFFAOYSA-N 466.931 7.608 0 50 JKAA Cc1ccc2c(-c3ccccc3)c(C3=NN(C(=O)c4cccs4)[C@H](c4ccco4)C3)c(=O)[nH]c2c1 170655461 ORVPNSNZOZHXJQ-QFIPXVFZSA-N 479.561 6.150 0 50 JKAA O=C1N[C@H](N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)S/C1=C/c1ccc(F)cc1 245256066 NHAGSWMTBWSXMX-ARKXWTIOSA-N 495.623 6.610 0 50 JKAA CCc1ccc(C2=NN3[C@H](c4ccc(F)c(Br)c4)Oc4ccccc4[C@H]3C2)cc1 251990427 IZCNGXHZYCRZGE-VWNXMTODSA-N 451.339 6.393 0 50 JKAA O=C1C[C@@H](c2coc3ccc(Cl)cc3c2=O)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253401020 FIDJWIBDEIEMBM-KRWDZBQOSA-N 488.854 5.800 0 50 JKAA biogenic COc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1 254595383 LGQYJBOHKNIAPF-HTAPYJJXSA-N 478.541 5.324 0 50 JKAA biogenic C[C@@H](Sc1nnc(Cc2cccc(C(F)(F)F)c2)n1-c1ccccc1)C(=O)Nc1nccs1 1107054 TXOWUWNEBXEKMR-CQSZACIVSA-N 489.548 5.453 0 50 JKAA CCc1nc2sc3c(SCC(=O)Nc4ccccc4)ncnc3c2c2c1COC(C)(C)C2 1248495 XXTYXQKLRURIPQ-UHFFFAOYSA-N 464.616 5.384 0 50 JKAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC 1441245 JKUDFFNPAUDZPJ-DQEYMECFSA-N 486.395 5.893 0 50 JKAA CCCCCOc1ccc(/C=c2/sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1 1796203 IOIDXUBYSPOZNM-XDHOZWIPSA-N 460.386 5.242 0 50 JKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3cccc(OC)c3)nc3ccc(Br)cc23)cc1 2108393 UNJOPQBCNKRSBO-MRXNPFEDSA-N 491.385 6.173 0 50 JKAA Cc1cc(OCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c(C(C)C)cc1Br 2134961 DLBGNKGCCLTZER-UHFFFAOYSA-N 481.390 6.151 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 2192193 IVVUIHXOTQORFF-UHFFFAOYSA-N 491.203 6.202 0 50 JKAA O=c1c2cc(I)ccc2nc(SCc2ccccc2)n1-c1ccccc1 2233836 KBUVIBBXQIWFSK-UHFFFAOYSA-N 470.335 5.283 0 50 JKAA COc1ccccc1-c1cc(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)c2ccccc2n1 2737945 JZXXTWHOEJBVKR-UHFFFAOYSA-N 469.541 6.734 0 50 JKAA O=C(CCSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1 2833400 SAMOBUOXBBOJHS-UHFFFAOYSA-N 464.601 5.097 0 50 JKAA O=C(N[C@@H](NC(=S)N1CCCCCC1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 2952920 HALZTGUXSVULDY-NRFANRHFSA-N 498.907 5.382 0 50 JKAA O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccc(OC(=O)c2ccccc2F)cc1 2976780 RCRGLQQEACLXGF-MOSHPQCFSA-N 466.262 5.152 0 50 JKAA CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)ccc3o2)cc1 2979510 ZBFRMUSJRVSTTR-UHFFFAOYSA-N 481.961 5.682 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)c1 2984870 BPDQAHUPVBBQRZ-UHFFFAOYSA-N 459.571 6.109 0 50 JKAA O=C(CC12CC3CC(C1)CC(CC(=O)Nc1ccccc1Cl)(C3)C2)Nc1ccccc1Cl 4257054 FZHRSQSHHALACN-UHFFFAOYSA-N 471.428 6.937 0 50 JKAA COCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)C1CCCCC1 12152248 DGTNINJRXQITAQ-UHFFFAOYSA-N 480.992 5.839 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCCCC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccccc1F)C2 12325791 XPCQGDVGNHPFRP-XMMPIXPASA-N 497.035 6.344 0 50 JKAA Cc1ccc(-c2cc3c(c(OC[C@H]4CCCCO4)c2)OCCN(C(=O)Cc2c(C)noc2C)C3)s1 14963117 FKUGXRCDPOZQQX-JOCHJYFZSA-N 496.629 5.240 0 50 JKAA O=C(Nc1cccc(O)c1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1Cl 15775589 WUWVJIZTNRJHGL-NDENLUEZSA-N 471.738 5.218 0 50 JKAA FC(F)(F)c1cccc(/N=c2/sc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1 17111373 LHIKSWPFNXGLQL-TWKHWXDSSA-N 465.422 7.310 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)cc2OC)sc(C)c1-c1ccccc1 20168088 CEWWFOCBXRIYCI-UHFFFAOYSA-N 455.532 5.178 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H]1C[C@@H]1c1ccc(C)cc1 20214607 RSWVVLRAKLJUNH-SJORKVTESA-N 461.418 5.915 0 50 JKAA Cc1ccc(C)c(-c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c3cccc(C)c3n2)c1 20357332 QMFTVZOAPGLJOP-UHFFFAOYSA-N 463.625 6.406 0 50 JKAA Cc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1Cl 20395411 LHMYXEKNUCUCHV-UHFFFAOYSA-N 451.035 5.993 0 50 JKAA CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1 25761938 LIEWIWXXWIDIFP-IBGZPJMESA-N 488.868 5.044 0 50 JKAA Cc1[nH]c2c(C(=O)NC[C@H](C)Oc3cccc(CN(C)Cc4cccs4)c3)cccc2c1C 55154028 AESDJXNXGKWYHI-SFHVURJKSA-N 461.631 5.676 0 50 JKAA COc1cc([C@H]2CC(c3c(O)oc(C)cc3=O)=Nc3cc(C(F)(F)F)ccc3S2)ccc1O 199022557 PEEROYZTSRYTLJ-HXUWFJFHSA-N 477.460 5.745 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 245241593 KGOKIFSOXNVUGO-VWNXMTODSA-N 483.793 6.744 0 50 JKAA CO[C@@H]1C=C2C[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]3[C@@H]12 257349120 LPUOAEQZYUTGJX-PCDYCPKGSA-N 458.727 7.584 0 50 JKAA CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 257349389 NUBUNVJQINIQOX-RKSRZKGXSA-N 452.723 8.292 0 50 JKAA Cc1cc(Oc2ccc([C@@H]3Nc4ccccc4C(=O)N3C[C@H]3CCCO3)c(Cl)c2)ccc1F 1776003506 UVTAEQQQXQOBTH-KBMIEXCESA-N 466.940 6.325 0 50 JKAA CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 1848443582 DOAJFZJEGHSYOI-BTFRNVNESA-N 476.742 5.712 0 50 JKAA COc1cccc(OC)c1C(=O)NCc1ccc([C@H](C)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1875303651 HEMZTTREHPMIRS-NRFANRHFSA-N 494.591 5.792 0 50 JKAA O=S(=O)(CC1(c2ccccc2)CCCC1)NC[C@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1 1875352399 FQHUIZSNXSXFGW-AREMUKBSSA-N 474.626 5.278 0 50 JKAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)COc1ccccc1Cl 649223 LCYQAUFWTGFPJC-UHFFFAOYSA-N 455.750 5.492 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cc5cc(Cl)ccc5[nH]4)cc3n2)cc1 650599 NXWOWZUQDZOBMC-UHFFFAOYSA-N 483.881 5.788 0 50 JKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1 656387 GFBFQTHUCSPDFR-UHFFFAOYSA-N 478.508 6.118 0 50 JKAA Cc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 1127883 CJUSTXVCPBRAHS-JOCHJYFZSA-N 465.912 5.154 0 50 JKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Br)cc3n2)cc1 1167934 UCQNFIFJDBOJKH-UHFFFAOYSA-N 451.324 5.142 0 50 JKAA CCOc1ccc(-n2c(SCc3cccc(OC)c3)nc3sc4c(c3c2=O)CCCC4)cc1 1791147 NINGVRPKILHPCG-UHFFFAOYSA-N 478.639 6.026 0 50 JKAA COc1ccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1 2062267 JZHXDRCXJOFSDX-UHFFFAOYSA-N 457.711 6.172 0 50 JKAA C[C@@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12)[C@@H]1CCCO1 2105030 NGNKCYUCQDJIKB-GYCJOSAFSA-N 481.434 6.259 0 50 JKAA CC[C@@H](OC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Br)cc12)C(=O)c1ccccc1 2578228 CPITYLKNOUQNJT-RUZDIDTESA-N 488.381 6.791 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(CC)c4C)cc3n2)s1 2793493 YKZLUYPOHNUWGJ-UHFFFAOYSA-N 490.555 5.144 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)cc1Cl 2814095 DBEZJMRRHNBKHF-UHFFFAOYSA-N 487.968 6.437 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 2836557 LAGLDUDOESKPAJ-UHFFFAOYSA-N 452.476 5.863 0 50 JKAA CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1 2837946 DSTPLHGPUYHQJD-UHFFFAOYSA-N 496.995 5.780 0 50 JKAA Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Br)cc2)cc1 2837969 COOXOPDIKCETMV-UHFFFAOYSA-N 454.368 6.052 0 50 JKAA COc1ccc(C(C)C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)Cl)cc12 2856077 CZFSUBVHMSZKGD-UHFFFAOYSA-N 486.968 5.297 0 50 JKAA Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=S)NCc1ccc(Cl)cc1 2856875 SNGRVDQOFYBXKM-UHFFFAOYSA-N 474.886 5.384 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C(=O)c2ccccc2)cc1 6924962 NHHSGYLUOJJYCZ-XUZZJYLKSA-N 463.331 5.210 0 50 JKAA CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc1 12382366 GMAHQOVPBBEJHR-UHFFFAOYSA-N 461.581 5.435 0 50 JKAA CC(C)CNC(=O)c1cc2cc(C3(O)CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)ccc2o1 15000524 QWLZSSVWPOHDLT-UHFFFAOYSA-N 490.522 5.201 0 50 JKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Br)cc2)cc1 19893809 JGWVGCMSZDVOCI-FYYLOGMGSA-N 453.767 6.653 0 50 JKAA O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1 20508682 LPWPJVQOADDHSV-JXMROGBWSA-N 468.000 6.026 0 50 JKAA Cn1nc(C(F)(F)F)c2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)sc21 20616032 DSCCTUQISQYZKQ-UHFFFAOYSA-N 481.503 5.436 0 50 JKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccc3c(c1)OCO3)O2 25558752 ZCOFLORSTHCDKN-XXBNENTESA-N 483.749 6.074 0 50 JKAA Cc1ccc(N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)cc1 25578460 HIQQWRQEQQNCHX-HNNXBMFYSA-N 483.564 5.138 0 50 JKAA CCOC(=O)Nc1sc(NC(=O)c2cc(-c3ccc(C)cc3)on2)nc1-c1ccc(C)cc1 170623700 CBWHOPLEBMGNKN-UHFFFAOYSA-N 462.531 5.903 0 50 JKAA CCc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1 239248031 XXAASYXVLIWCKO-VPOPLMJOSA-N 495.406 5.213 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1OC 239433172 XHRDZEMISMVMQH-YKSBVNFPSA-N 489.786 6.906 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OC(=O)c5ccccc5)cc4)Oc4ccccc4[C@H]3C2)cc1 245241900 SVZYNXXOQMUJGT-PXJZQJOASA-N 476.532 6.157 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)cc2)cc1OC 248121174 BBYARQBXLFIVMA-RDPSFJRHSA-N 483.337 5.848 0 50 JKAA CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@H]1C2 248225691 JCFVUQKPWFHZHI-IBSJXXAUSA-N 495.685 6.488 0 50 JKAA biogenic CC(=O)[C@@H]1[C@@H](C)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5C[C@@H](C)C[C@@H](C)C5)CC[C@]4(C)[C@@H]3CC[C@]12C 253505761 LLKWFOGYGSHBRH-PTYOSXFTSA-N 497.764 6.680 0 50 JKAA biogenic Cc1cc(C)c2oc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(F)c(C)c3)c(C)c2c1 1857800577 GXGYRDJGFWISLC-UHFFFAOYSA-N 467.544 6.588 0 50 JKAA Cc1ccc(-c2nc3nc(-c4ccc(Br)cc4)n(-c4ccc(C)cc4)c(=O)c3[nH]2)cc1 2050024848 CYZDEFUXUVDXFV-UHFFFAOYSA-N 471.358 5.822 0 50 JKAA Cc1ccc2nc(NC(=O)[C@@H]3Cc4ccccc4CN3C(=O)OCc3ccccc3)sc2c1 728446 DZXBHZHJFFLXDK-QFIPXVFZSA-N 457.555 5.307 0 50 JKAA CCc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)cc1 1142083 JUVJSBMCKMKCIC-UHFFFAOYSA-N 470.594 5.750 0 50 JKAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1 1144797 KPICLDSSJCCHMV-OAHLLOKOSA-N 479.385 5.050 0 50 JKAA CN(C)c1ccc(NC(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1 1160808 GQZGPJJEGJABDE-UHFFFAOYSA-N 461.529 5.464 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccco4)ccc3o2)cc1Cl 1180740 XALPWOVXLRZXPC-RMKNXTFCSA-N 453.907 5.276 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Cc2ccccc2)c1O 2506199 MVDPQPQFZBKLJR-UHFFFAOYSA-N 461.153 5.760 0 50 JKAA COc1ccc(C(=O)[C@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)cc1 2882578 AMBRQMAZPADFQE-DEOSSOPVSA-N 490.972 5.506 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1cccc(F)c1 2982741 USXZROQSKPCXOL-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 3130846 PZUKMJONTMRYDY-HNNXBMFYSA-N 485.651 5.715 0 50 JKAA O=C(c1ccccc1)[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 8426606 XOJQLDVZHMIIFU-NZQKXSOJSA-N 467.750 5.855 0 50 JKAA Fc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1 8738131 CPLSLZTVOXQSOP-GOTSBHOMSA-N 475.321 5.392 0 50 JKAA Cc1cccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)n1 11913588 AJSLKWCFUGWOGB-MUUNZHRXSA-N 453.630 5.331 0 50 JKAA Cc1ccc(C(=O)N2CCC[C@H](COc3ccc(CN(C)Cc4cccc5ccccc45)cc3)C2)s1 14887131 ACUMFZPYHFQWAP-VWLOTQADSA-N 498.692 6.773 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCC2)c2n1-c1ccccc1S[C@@H](c1ccccc1Cl)C2 14986740 MSVUDXMDBBYVNH-HSZRJFAPSA-N 450.991 5.425 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc(F)c2F)CC1 14998542 KWSKIJWSTFPCLF-RUZDIDTESA-N 470.535 5.601 0 50 JKAA CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1 15635923 YJRMPWHVGRMXOY-UHFFFAOYSA-N 456.630 7.488 0 50 JKAA COC(=O)c1ccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1 16672240 VVGWPNZHXXDXJO-RUZDIDTESA-N 451.950 5.292 0 50 JKAA O=C(NCc1ccccc1)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 17988090 QFVLGUJQHBWSFX-FZDFQQAASA-N 484.555 5.013 0 50 JKAA C[C@H]1CCc2c(-c3nnc(SCc4csc(-c5ccccc5Cl)n4)n3C)csc2C1 20568887 OBXDNPSMUFZFIL-ZDUSSCGKSA-N 473.092 6.738 0 50 JKAA COc1ccc(CN2CCC(O)(c3ccc(Br)cc3)CC2)cc1OCc1ccccc1 23282038 BBKJTEPFLNSUGG-UHFFFAOYSA-N 482.418 5.520 0 50 JKAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2N=CNC2=N3)cc1 25560563 POSKYVRDXNKORP-ZEQRLZLVSA-N 477.351 5.806 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 25579437 HJAMYWOWUVOODO-PXDATVDWSA-N 450.922 5.608 0 50 JKAA CCN(Cc1cn(CC(=O)O)c2ccccc12)C(=O)OCC1c2ccccc2-c2ccccc21 145272220 KLNFQEBWARFCND-UHFFFAOYSA-N 454.526 5.497 0 50 JKAA CCc1cccc2c(/C=C3\C(=O)N(c4ccc(Cl)cc4)C(=S)N3C)cn(CCOC)c12 220958480 VZUULGGYERTYDF-KGENOOAVSA-N 453.995 5.108 0 50 JKAA Nc1nnc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)s1 229528832 DUIGSUYGHODUNI-OUCXFHLZSA-N 473.674 5.159 0 50 JKAA CC1(C)CC(C)(CS(=O)(=O)N[C@@H](c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)C1 1875343434 INVIKMSJXLDKNM-IBGZPJMESA-N 459.961 6.194 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccccc1 1118387 NHLVZVJGVKXFSX-UHFFFAOYSA-N 452.576 5.043 0 50 JKAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 1128461 GWKKACFDRCOKEX-UHFFFAOYSA-N 471.003 6.022 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1214659 URJFMOQWWPPSNG-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H](OC(C)=O)c1ccccc1 1801772 AIWIPFVNJVURBV-HXUWFJFHSA-N 457.935 5.488 0 50 JKAA O=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 2062340 HDDPXPSUSQOBGO-UHFFFAOYSA-N 455.377 5.433 0 50 JKAA aggregator CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nc2sc3c(c2c1=O)CCCC3 2396233 YOWJCASWLSZFTM-UHFFFAOYSA-N 455.649 5.385 0 50 JKAA Cc1ccc(C)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(Cl)cc2)c1 2835211 ZFOFSJAJCQLOOY-UHFFFAOYSA-N 484.046 6.065 0 50 JKAA CCOc1cc(CN[C@@H](C)c2ccccc2)c(Br)cc1OCC(=O)Nc1ccccc1 2861483 OEFPJCFUICAPJC-SFHVURJKSA-N 483.406 5.716 0 50 JKAA Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2cccc(Cl)c2)cc1 2917899 AEUQFUDGYKFXKT-ZEQRLZLVSA-N 461.352 6.106 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1F 2951884 LOWPNGCUZMLVSW-CQSZACIVSA-N 499.620 5.001 0 50 JKAA COc1ccc(/C=C/[C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc1 2978215 USYWJOSJOUEGLQ-KROBSHITSA-N 468.582 5.992 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1Cl 2984105 WJJLZSXMZVZTBY-UHFFFAOYSA-N 494.016 6.599 0 50 JKAA CC(C)COc1ccc(C(=O)Nc2ccc(C(=O)NC[C@@H]3OCCc4ccccc43)cc2)cc1 3656656 MNWGWXVRHJWJCA-SANMLTNESA-N 458.558 5.018 0 50 JKAA CC1(C)CC[C@@]2(C(=O)O)[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[C@H]2O 4097828 YKOPWPOFWMYZJZ-PRIAQAIDSA-N 472.710 6.204 0 50 JKAA biogenic,in-vitro Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 8606768 UHTVWPSUTRVMDW-UHFFFAOYSA-N 474.586 5.229 0 50 JKAA CC[C@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(C)cc12)C(=O)c1ccccc1 8721662 UESIUNQGLKAICF-VWLOTQADSA-N 488.381 6.791 0 50 JKAA COc1ccccc1OCCOc1c(Cl)cc(/C=C2\SC(=S)N=C2O)cc1Cl 8984632 CCRPYLLYGXVJIL-YBEGLDIGSA-N 456.372 5.789 0 50 JKAA Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3CCCc3ccccc3)ccc2s1 11787200 SMOSRRJDKIHZIV-VWNXMTODSA-N 488.682 5.806 0 50 JKAA O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 11996581 RHFMOOIGEUEFAI-TXTKFYIRSA-N 490.865 5.236 0 50 JKAA Cc1nn(C)c(C)c1[C@H](C)N(C)Cc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O 12149339 IVEOFZILQILRRL-IBGZPJMESA-N 479.024 5.277 0 50 JKAA O=C(Cc1cccs1)N1CCC(n2c(-c3cccc4ccccc34)nc3cccnc32)CC1 12151315 JAWLFRWRDMOVOB-UHFFFAOYSA-N 452.583 5.719 0 50 JKAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCc2cccc(F)c2)cc1)Cc1ccccn1 12247046 YHIXUMVDOHUNNF-UHFFFAOYSA-N 470.500 5.371 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)CCCC(=O)O)ccc1N1CCCCC1 15919245 GLRRYTAJFJHJQS-UHFFFAOYSA-N 457.958 5.084 0 50 JKAA Cc1ccc(C)c(N2CCN(CCCNC(=S)Nc3ccc(Cl)cc3Cl)CC2)c1 16393867 MGPGDVLFVNVHBR-UHFFFAOYSA-N 451.467 5.109 0 50 JKAA Brc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 17265385 XHCPZFGLELTSAO-UNMCSNQZSA-N 484.191 6.454 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc21 20603884 GSCTZKMLZZZSNK-UHFFFAOYSA-N 477.895 6.181 0 50 JKAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)N4C[C@@H]5C[C@H]6C[C@H]4C[C@H](C6)C5)c3)c2)c1 101856749 KTYSOOCVMKCJDO-DVTHYGRISA-N 468.601 5.013 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 116710784 NTSAEGNFPKKRLX-LJQANCHMSA-N 486.576 5.440 0 50 JKAA in-vitro C[C@H](Sc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 170626715 MIUULCSECBIPQK-HNNXBMFYSA-N 491.432 5.369 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3cc(C)ccc3N12 226838333 BHILAFPBTYDLPB-TXQUNOLYSA-N 496.994 5.601 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 239287380 CRDHLTQINZGWQF-YKSBVNFPSA-N 455.341 6.253 0 50 JKAA CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)O1 253629642 QFJUYMMIBFBOJY-NSQWBSMBSA-N 476.742 5.712 0 50 JKAA endogenous,in-man CC(=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347935 ZOWCBYCKIFFBCB-MSPGYNLNSA-N 466.709 8.448 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@@]6(CC[C@@H](C)CO6)[C@H](C)[C@@]5(O)[C@@]4(C)CC[C@H]32)C1 257357040 LSTPNGHBHSKIKM-VFGVFWJSSA-N 472.666 5.400 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3cc(F)c(F)c(F)c3)C2=C1O 888090651 MMRWFTWIYODEIW-JOCHJYFZSA-N 467.491 5.954 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N(CCC(F)(F)F)CC3CC3)c12 1875318923 ZUEPLJLOWMBRRH-UHFFFAOYSA-N 471.401 6.022 0 50 JKAA CC[C@@H](NC(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12)[C@H](O)c1ccc(C(F)(F)F)cc1 1875351582 BBHZVFSDLVJFMU-HYBUGGRVSA-N 467.491 6.487 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 2084292179 CZCROZIJKBXZDP-BPFZPTGTSA-N 456.667 6.285 0 50 JKAA O=C(NC[C@H]1CCCc2nccn21)c1cc(/C=C/c2ccncc2)nc2ccc(Br)cc12 2325855706 LTCHJDZCRHRQKA-PEAOBZDDSA-N 488.389 5.067 0 50 JKAA O=C(NOCCOc1ccccc1)c1cc(-c2ccccc2)nc2cc(Br)ccc12 2325866755 YULLKEIHFRCSJT-UHFFFAOYSA-N 463.331 5.405 0 50 JKAA COc1cccc([C@@H](NC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)n2)c2ccco2)c1 2325895244 KIHOWKIMDDMZAV-JOCHJYFZSA-N 455.436 5.321 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C(C)(C)C)C2 643986 BZRTWOMAOGEDFX-HNNXBMFYSA-N 452.576 6.005 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(SC)cc2)cc1 678245 LZINVHFSBHSJQF-UHFFFAOYSA-N 484.643 5.258 0 50 JKAA O=C(Nc1ccc(Br)cc1)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 854811 WFJGAPSHKFIYOA-QFIPXVFZSA-N 465.347 5.151 0 50 JKAA O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(-c2ccccc2)cc1 990594 XBEARRUBKVBQPJ-UHFFFAOYSA-N 461.473 5.194 0 50 JKAA CCOC(=O)c1cc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)ccc1Cl 1135233 GXZMZYPHPGZNEO-JYQLYUNWSA-N 485.967 5.262 0 50 JKAA O=C(N[C@@H](C(=O)O)C(c1ccccc1)c1ccccc1)OCC1c2ccccc2-c2ccccc21 2567630 PENQOTJCVODUQU-MUUNZHRXSA-N 463.533 5.810 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)Nc3cccc(C)c3)c3cc(Br)ccc3n2)cc1 2783252 VWNLRCXPGHZMHT-UHFFFAOYSA-N 473.414 7.568 0 50 JKAA O=C(Nc1cnn(Cc2c(F)c(F)cc(F)c2F)c1)c1cc(-c2ccc(Cl)cc2Cl)on1 2800064 XWIDYDNFFZUCTK-UHFFFAOYSA-N 485.224 5.702 0 50 JKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2CC)cc1 2841053 YVLDPOGFVUNNLJ-SFHVURJKSA-N 452.624 5.855 0 50 JKAA O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1 2847828 NKRGXPGFUOAPFE-ONNFQVAWSA-N 476.410 5.834 0 50 JKAA COc1ccc(C(=O)Oc2ccc(/C=C3/N=C(c4ccc(Cl)cc4)OC3=O)cc2Cl)cc1 2946031 RTKCSHPZSFXDKK-DEDYPNTBSA-N 468.292 5.566 0 50 JKAA O=C(Nc1ccc(I)cc1Cl)c1ccc(OCc2ccccc2)cc1 2951011 AVNVKHTYNPUWER-UHFFFAOYSA-N 463.702 5.776 0 50 JKAA CCOc1ccc(Cl)cc1C(=O)Nc1ccccc1NC(=O)c1cc(Cl)ccc1OCC 3106258 BMIWCYCWBLLLQW-UHFFFAOYSA-N 473.356 6.295 0 50 JKAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2cccc(Br)c2)c(OC)c1 4011744 BQSRYECONWUBEJ-JOCHJYFZSA-N 471.782 6.475 0 50 JKAA O=C(Cc1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Br)cc1 9439080 JUUMPSJJNHSPGA-JOCHJYFZSA-N 498.218 6.132 0 50 JKAA Cc1nc(N2CCC(C(=O)N(C)Cc3cccc4cnccc34)CC2)nc2ccc(C(C)C)cc12 11840480 BHWBNZMIFYOCEW-UHFFFAOYSA-N 467.617 5.485 0 50 JKAA Cc1cc(C(=O)N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)c(C)o1 12149530 RIXHJCKMZUFSBL-UHFFFAOYSA-N 474.601 5.112 0 50 JKAA O=C(c1cccc(-c2cccc(F)c2)c1)N(Cc1ccc(OC[C@@H]2CCCO2)cc1)Cc1cccnc1 12451893 MLPHKBUNJIMHBH-PMERELPUSA-N 496.582 6.288 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CC(C)C)cnc2n1CCc1c[nH]c2ccccc12 14753054 KGCUEKWGHMENNW-QGZVFWFLSA-N 475.593 5.352 0 50 JKAA COc1cccc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@H]2CCCO2)c1OC 14880907 NICZKVWTTCHZRF-JOCHJYFZSA-N 481.614 5.208 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc3ncccc23)CC1 14959742 MTLBKWDFBUCKOD-NDEPHWFRSA-N 487.644 6.031 0 50 JKAA N=C1NC(=O)/C(=C\c2cc(Br)c(OCc3ccccc3F)c(Br)c2)S1 15685160 GIYLAODYOQZURM-VGOFMYFVSA-N 486.160 5.068 0 50 JKAA CCCC[C@H](C(=O)Nc1ccc(OC)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18114005 NRTFZGUEWNFXED-MKTBVKGBSA-N 494.591 5.085 0 50 JKAA CCCC[C@H](C)COCCCN(Cn1c(=O)sc2ccccc21)Cn1c(=O)sc2ccccc21 25559446 UKHCFUUCCWBFOC-FQEVSTJZSA-N 499.702 5.590 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCCCC2)cc1OC 25579051 WVYRQDMHSRFJRY-IBGZPJMESA-N 457.368 5.670 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 39946896 WLNARFZDISHUGS-XSUQFUIASA-N 486.737 7.804 0 50 JKAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3cccc(F)c3)cc2)CN1Cc1ccc2ccccc2c1 55154215 MSSGYIDVMBDWDA-IZLXSDGUSA-N 482.555 5.192 0 50 JKAA CCCCCCc1ccc(-c2ccnc(-c3cc(-c4ccc(CCCCCC)s4)ccn3)c2)s1 91297347 DCFNCZSDXIPGOQ-UHFFFAOYSA-N 488.766 9.846 0 50 JKAA in-vitro C[C@H](O)c1cccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)c1 101192627 GPIAKAISVYDFDB-VZJVUDMVSA-N 454.836 5.095 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)cc2)cc1 101901182 NDHAOHIGYOTMLI-JZKJUIAGSA-N 464.521 5.351 0 50 JKAA C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4CCC[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 118913375 YTKFJFURRMATBD-ZDFKMZGHSA-N 494.763 9.084 0 50 JKAA COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13c4c(OC)ccc(OC)c4[C@H](C[C@H]12)[C@H](C(C)C)[C@@H]3O 229998404 DLBTTXKMLBYQCR-YJEZHQNHSA-N 470.650 5.471 0 50 JKAA biogenic CC(=O)O[C@@H]1C=C2C[C@@H](SC(C)=O)[C@@H]3[C@@H]4CC[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 253500063 VOVJBCRTCDHDSH-GSGKVCIISA-N 460.636 5.215 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@]2(O)C1 257347784 UJZUPCLEQOADBH-RQYPYGPLSA-N 454.695 7.017 0 50 JKAA CN(c1ccccc1)S(=O)(=O)c1c(-c2ccccc2)csc1C(=O)NCc1ccccc1Cl 263616779 KMMJDSHYDWINBD-UHFFFAOYSA-N 497.041 5.824 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)Nc2nncs2)cc1C 1857799279 UVBWSXHMGVHVOY-WOJBJXKFSA-N 459.575 5.230 0 50 JKAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1ccc(-c2ccc(Cl)s2)cn1 2325842112 OKIDFEKSIBCTFD-UHFFFAOYSA-N 457.802 5.644 0 50 JKAA CC[C@H](Sc1nnc(-c2ccc(C)c(Cl)c2)n1-c1ccccc1)C(=O)Nc1nccs1 1113389 KQWLMWKJRMCVSW-SFHVURJKSA-N 470.023 5.862 0 50 JKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c1 1114598 AOFSEGWBEMKPRF-HOTGVXAUSA-N 473.356 5.805 0 50 JKAA Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 1175965 RXOSRBROOSCIIY-NRFANRHFSA-N 453.325 5.148 0 50 JKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1c(C)cc(Cl)cc1Cl 1185372 CMAJLZCLWITLAM-UHFFFAOYSA-N 457.313 6.136 0 50 JKAA O=C1CN(C(=O)c2ccccc2Cl)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 1198856 AHLIBZMWCNBFMY-NRFANRHFSA-N 455.739 5.286 0 50 JKAA COc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3n2)c(OC)c1 1471499 MNAVAHFBUBTGOT-UHFFFAOYSA-N 466.581 6.014 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2cc(Cl)ccc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 1944479 GUPDMIZWVVGZBK-ZDUSSCGKSA-N 484.445 6.400 0 50 JKAA O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 2060873 XCDVCSBMYJXNMG-UHFFFAOYSA-N 458.486 6.768 0 50 JKAA aggregator CCOC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Br)cc2[C@H]1c1ccccc1 2281844 NVTKHMHPJCZVBD-HSZRJFAPSA-N 483.793 6.149 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(CSc3ccc(C)cc3)n2-c2cccc(C)c2)cc1 2510484 MZCTYVRAVDPQOY-UHFFFAOYSA-N 474.655 6.216 0 50 JKAA Cc1nn(C)cc1-c1cc(C(F)(F)F)n2ncc(C(=O)N(C3CCCCC3)C3CCCCC3)c2n1 2781951 NMYZUPRJTGVYOA-UHFFFAOYSA-N 488.558 5.565 0 50 JKAA O=C(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)Nc1ccc(Br)cc1Cl 2857804 KADJZEKXRBTPRU-UHFFFAOYSA-N 475.561 5.693 0 50 JKAA CC(=O)N[C@H](c1ccccc1Cl)c1c(OC(=O)COc2ccccc2)ccc2ccccc12 2870007 CRNUNGWRVCHVGP-HHHXNRCGSA-N 459.929 5.703 0 50 JKAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2)CC1 4120347 IISAVAYESYHEKP-UHFFFAOYSA-N 480.406 5.303 0 50 JKAA COc1cccc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)c1 12217693 PVYJQUGXTAPQGQ-AREMUKBSSA-N 463.549 5.277 0 50 JKAA CC(C)CC(=O)NC(=S)Nc1ccc(Oc2ccc(NC(=S)NC(=O)CC(C)C)cc2)cc1 12382087 KULWIELNDURFLF-UHFFFAOYSA-N 486.663 5.197 0 50 JKAA C[C@@H]1S[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N(c2ccc(F)cc2)C1=O 12416987 SPVJLOUABDYLHY-IZHWHUGBSA-N 452.938 5.347 0 50 JKAA COc1ccc(-n2c(CCNC(=O)CC3CCCC3)nnc2SCC2CCCCC2)cc1 12513785 ZMGZJJPWDKLJNJ-UHFFFAOYSA-N 456.656 5.187 0 50 JKAA Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3ccc(C(=O)O)cc3)c(-c3ccc(C)cc3)c2)cc1 15770666 PFMYFSGUORUPOS-UHFFFAOYSA-O 470.592 7.588 0 50 JKAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3ccc(Br)cc3)cc(C(F)F)c12 20602766 ITOKPUINEQJHAH-UHFFFAOYSA-N 462.725 6.809 0 50 JKAA Cc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2-c2cccc(Cl)c2)o1 20993238 QWXUSVJSFZCABZ-UHFFFAOYSA-N 453.011 6.055 0 50 JKAA CC[C@@]1(C)C(N[C@H](/C=C/c2ccc(Cl)cc2Cl)C(C)(C)C)=NC(=S)N1c1ccccc1 22203807 ALLYJVYATJCJPK-DQACRZDXSA-N 474.501 7.383 0 50 JKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCc1c[nH]c2ccc(O)cc12 45789250 PRXMZJYZMPHWIP-KUBAVDMBSA-N 486.700 8.010 0 50 JKAA in-vitro CC1=NN(c2ccc(C)cc2)C(=O)[C@@H]1[C@H](c1cccc(O)c1)c1c(C)nn(-c2ccc(C)cc2)c1O 100503538 MHQATLOBZQMIKT-BDYUSTAISA-N 480.568 5.380 0 50 JKAA COC(=O)CN1C(c2cccc(OC)c2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1 170602104 JOFCWWQPICBVIA-QHCPKHFHSA-N 465.347 5.114 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccccc3Cl)C2)c1 170615722 YSURYNJFQGDHBZ-IBGZPJMESA-N 489.753 5.704 0 50 JKAA CN(C)[C@@H](CNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)c1cccc(C(F)(F)F)c1 252494136 NMBGOZNZZRREED-HNNXBMFYSA-N 475.747 5.247 0 50 JKAA C[C@@H]1[C@H](OC(=O)c2ccccc2)CC[C@]2(C)[C@@H]1CC[C@@H]1C[C@H](OC(=O)c3ccccc3)CC[C@]12C 254439145 KLWFOZGDHXPYQR-VHGOLLSDSA-N 474.641 7.090 0 50 JKAA COC1(OC)[C@]2(C)C(C)=C(C)[C@]1(C)[C@@H]1CC[C@@H]3[C@@H](CC[C@H]12)[C@]1(C)C(C)=C(C)[C@]3(C)C1(OC)OC 254833609 HMMFHTUFQBGNEC-SYEQPIPASA-N 472.710 6.756 0 50 JKAA Cc1ccccc1OCC(=O)Nc1ccc(Cc2ccc(NC(=O)COc3ccccc3C)cc2)cc1 671223 GDEPIMOBRGIUCB-UHFFFAOYSA-N 494.591 5.929 0 50 JKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 1093501 IILIKLPBHCMHCI-UHFFFAOYSA-N 483.014 6.025 0 50 JKAA CC(=O)c1cccc(NC(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)c1 1120460 FLHRFAHRPMGLLD-UHFFFAOYSA-N 465.710 5.333 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1 1180031 LZPMTWMDCPCTPL-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA Cc1ccc2sc(-c3ccc(NC(=S)NC(=O)c4cncc(Br)c4)cc3)nc2c1 1183104 WJSMFKLHLYDVRV-UHFFFAOYSA-N 483.416 5.556 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 1194318 HNCSRVPOIXQVHV-UHFFFAOYSA-N 487.419 5.154 0 50 JKAA O=C(O)c1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1 2260985 JSLBBQCVJWJABM-UHFFFAOYSA-N 483.014 5.970 0 50 JKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2cnc(-c3ccc(OC)cc3)cc12 2529465 CDPGLGAEBBBCTJ-UHFFFAOYSA-N 450.494 5.571 0 50 JKAA Cc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)sc2c1 2740115 DNYSZBWSHJTEGZ-UHFFFAOYSA-N 487.006 5.323 0 50 JKAA CCOC(=O)c1c(NC(=O)Nc2ccc(C)cc2)sc(C)c1-c1ccc([C@H](C)CC)cc1 2762436 GOPFQCJIAJVICS-QGZVFWFLSA-N 450.604 7.366 0 50 JKAA CC[C@H](C)c1ccc([C@H](CC)NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 2791897 JAJAKRKUJBFAGW-XFYDPHNWSA-N 499.497 6.117 0 50 JKAA COc1cc(NC(=O)CSc2nccc(-c3ccc(Cl)cc3)n2)ccc1OC(F)F 2806566 VESCITJDDHEKLE-UHFFFAOYSA-N 451.882 5.138 0 50 JKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1oc2ccccc2c1C 2814293 CEVKAEWJDLOHQG-UHFFFAOYSA-N 457.580 6.453 0 50 JKAA C[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(-c2ccccc2)cs1 2860368 IRJHFUSMQUNROO-LAUBAEHRSA-N 467.591 5.247 0 50 JKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCCCC2 2940309 XGGCJAOMIGFXDF-UHFFFAOYSA-N 483.431 6.593 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc2)cc1 2992964 RVFJELZANRBOOY-UHFFFAOYSA-N 452.576 5.043 0 50 JKAA CC[C@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1)C12CC3CC(CC(C3)C1)C2 8867952 VLFYYQFTNIUKIA-YMPIYDPWSA-N 452.620 5.212 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(C)ccc4n3)[C@H](c3ccccc3)C2)cc1 8989943 LAANAUSEXRBRJI-LJAQVGFWSA-N 470.576 6.970 0 50 JKAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=S)N1c1cccc2ccccc12 9972559 RJIZRAYJWIAGAZ-BDYUSTAISA-N 477.564 6.108 0 50 JKAA Cn1cnnc1Sc1ccc(CN2CC[C@@H](c3ccc(F)c(F)c3)Sc3ccccc32)o1 12149726 KLPLQBLQENAKRA-FQEVSTJZSA-N 470.570 6.081 0 50 JKAA CCCC[C@H](C(=O)Nc1cc(C)ccc1C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13857909 XPXYADZVDSSRNE-XJJXYUQJSA-N 492.619 5.693 0 50 JKAA COc1ccc(-c2nn(-c3cccc(Cl)c3)c(-c3ccc(OC)c(OC)c3)c2C)cc1OC 13960694 RJMUIGZYWFUYDY-UHFFFAOYSA-N 464.949 6.203 0 50 JKAA COc1ccccc1CCC(=O)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 14966250 IHTAPWNUBZAUCH-AREMUKBSSA-N 479.642 5.519 0 50 JKAA C(=C/c1ccco1)\CN1CCC(c2nnc(SCC3CCCCC3)n2C[C@@H]2CCCO2)CC1 15071654 SUCDYLXMVFWLJR-VNXRSIPHSA-N 470.683 5.615 0 50 JKAA CCCCOc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1 19732698 ZRGRHAVWRIADIQ-MUUNZHRXSA-N 466.021 6.684 0 50 JKAA O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@@H](NCc1ccccc1C(F)(F)F)CC3 19812797 ZRORLUIXWPASGJ-SFHVURJKSA-N 469.532 5.172 0 50 JKAA O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccnn1COc1ccccc1Cl 20608422 CFZHGBZIWUOECN-UHFFFAOYSA-N 469.010 5.750 0 50 JKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@@H](c1ccc3c(c1)OCO3)O2 34871264 ZCOFLORSTHCDKN-WMZHIEFXSA-N 483.749 6.074 0 50 JKAA CCCC[C@H](CC)C(=O)OCC(COC(=O)[C@@H](CC)CCCC)OC(=O)[C@H](CC)CCCC 100049722 DGSZGZSCHSQXFV-RJGXRXQPSA-N 470.691 6.634 0 50 JKAA in-vitro CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)CC1 245329468 ZHLJXPXMGVKUAT-WKILWMFISA-N 489.996 5.562 0 50 JKAA CC(=O)CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 253611208 IEVKDEIMGJZYNI-CRVVYBCQSA-N 470.738 7.919 0 50 JKAA C[C@H](CCC(=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](OC(=O)c3ccccc3)[C@@]12C 257347124 UUJIBKBLRCGCFZ-PYDYSPFFSA-N 496.688 6.343 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)C3=CC[C@@]2(OC(C)=O)C1 257349577 PAORNBYCIRYOGU-DAIVBENHSA-N 498.748 7.811 0 50 JKAA CCCC(=O)O[C@H]1C=C2C(C)=C[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1 1772492783 VWKIFEBMJRFARL-GDSOKSFCSA-N 456.623 5.718 0 50 JKAA NC(=O)N[C@H](CC(=O)Nc1ccc(Nc2ccccc2)nc1)c1cccc(Oc2ccccc2)c1 1875318840 WODUCSRVCIHJCK-XMMPIXPASA-N 467.529 5.356 0 50 JKAA CCCCC[C@H](CC)C(=O)N1CC[C@@]2(CCCN(c3ccc4c(n3)CC(C)(C)CC4=O)C2)C1 1875338283 RHZJOHIQZKKMNO-RBTNQOKQSA-N 453.671 5.662 0 50 JKAA Brc1cccc(-c2ccc(CNc3ccc4[nH]c(-c5cccs5)nc4c3)o2)c1 2325878527 SMMCPUYQYOBPIB-UHFFFAOYSA-N 450.361 6.926 0 50 JKAA COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C(=O)Nc2ccc(Cl)cc2)c1C 667390 OPKKTFZDUKBZKB-UHFFFAOYSA-N 496.928 5.108 0 50 JKAA CCCC(=O)Oc1c(Cl)cc(N(C(=O)CCC)S(=O)(=O)c2ccccc2)cc1Cl 822147 BHGCQURKSMLPHS-UHFFFAOYSA-N 458.363 5.221 0 50 JKAA COc1ccc(C(=O)C[C@H](Sc2ccccc2NC(C)=O)c2cccc(Br)c2)cc1 947102 GBTPJUROBWLMEH-DEOSSOPVSA-N 484.415 6.523 0 50 JKAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@@H]12 1091396 YAOQJIUVIACUQV-AYIBLLACSA-N 472.382 5.718 0 50 JKAA CCc1cc(C(=O)OC)c(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1 1119998 LDLLUQXJQRMIGP-UHFFFAOYSA-N 456.433 5.944 0 50 JKAA O=C(OCc1ccc(Cl)cc1)c1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O 1121699 AMGLSAAYNNSCBT-UHFFFAOYSA-N 459.807 5.516 0 50 JKAA COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(-c4ccccc4)n23)CCC5)cc1 1122600 KJPGIQJMXDWRNP-UHFFFAOYSA-N 487.610 5.234 0 50 JKAA Cc1cc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)ccc1Br 1130737 GWLODQNDUDIORI-UHFFFAOYSA-N 487.419 5.284 0 50 JKAA O=C(Nc1ccccc1)c1ccccc1OC[C@H](O)Cn1c([C@@H]2CC=CCC2)nc2ccccc21 1213922 IKFJTVTWHFEWTJ-FYYLOGMGSA-N 467.569 5.552 0 50 JKAA Cc1ccc2c(c1)N(C(=O)COc1nc3ccccc3s1)C(C)(C)c1ssc(=S)c1-2 2346817 LLJQOOLAMGSONL-UHFFFAOYSA-N 470.666 6.785 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)c3n2)cc1 2769722 VCQJFTZJLXAFFC-UHFFFAOYSA-N 481.934 5.258 0 50 JKAA CCN(C(=S)NC(=O)c1cc(-c2cccc(OCC(C)C)c2)nc2ccccc12)c1ccccc1 2789072 PLHLHAZBVIKURN-UHFFFAOYSA-N 483.637 6.478 0 50 JKAA O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1sc2cc(Cl)ccc2c1Cl 2859258 KKZWWMJMZVERRG-UHFFFAOYSA-N 473.768 7.922 0 50 JKAA O=C(CSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCC1)Cc1ccccc1-2)N1CCCCC1 2871621 UUGWJWNVBKSNLP-UHFFFAOYSA-N 485.653 5.372 0 50 JKAA CCOc1ccc(Br)c([C@@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)c1 2878308 JANVGMVIDTVNFB-GOSISDBHSA-N 459.369 5.315 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCC2 2945256 GDTUGSOEGMWPDK-UHFFFAOYSA-N 454.979 6.184 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1Br 2994776 PNUMRLLEXDPCLQ-UHFFFAOYSA-N 482.614 5.935 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C(=O)c2ccc(Cl)cc2)cc1 8426656 UPWJSAWHYOZYGI-XUZZJYLKSA-N 481.777 6.163 0 50 JKAA COc1ccc(-c2c(-c3ccc(OC)cc3)n(CCc3ccccc3)c3nc[nH]c(=O)c23)cc1 8430272 SSRFKIMYAAKQRF-UHFFFAOYSA-N 451.526 5.319 0 50 JKAA N=C1S/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C(=O)N1c1ccc(Cl)cc1 8868097 PTWODWXVGJNGIK-OVWOPLSRSA-N 464.852 6.554 0 50 JKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc(OCC(=O)O)cc2)Nc2ccccc2-3)cc1 9601877 KRICOMJYQPZYPE-DEOSSOPVSA-N 486.553 5.106 0 50 JKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc5ccccc45)c3)oc2c1 9892073 IPJUBLQHTMCFGZ-UHFFFAOYSA-N 471.969 6.737 0 50 JKAA Cc1cc(=O)c(C(=O)NC2CC2)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccc1)C2 12338070 AZDSOKDLZNNCSV-JOCHJYFZSA-N 470.516 5.446 0 50 JKAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc4ccccc34)cc2)cc1 13936405 CIFUHQXHJLZSSB-UHFFFAOYSA-N 463.584 5.458 0 50 JKAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(N[C@H](C)C3CCCCC3)cnc21 14541943 ZAYZZCVEHOCNBC-LJQANCHMSA-N 492.620 5.031 0 50 JKAA Cc1c(C(=O)N2CCC[C@@H](c3ccccc3)C2)sc2ncnc(N(C)CCc3ccccn3)c12 14979866 NECWFGUZKYHTNQ-OAQYLSRUSA-N 471.630 5.093 0 50 JKAA Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)o2)c1C 16361354 SORYRUCDLXEDGG-UHFFFAOYSA-N 482.787 5.412 0 50 JKAA COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)N3CCC[C@H]3c3cccs3)c2n1 21525266 XRXAFMFBQSDXDU-KRWDZBQOSA-N 472.492 5.463 0 50 JKAA CCCN1CCC2(CC1)Oc1c(Cl)cc(Cl)cc1[C@H]1CC(c3ccc4ccccc4c3)=NN12 25578371 CKVYSNFCVIVVSY-RUZDIDTESA-N 480.439 6.892 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1Br 25582609 LNUAZCUFRPLPJV-REWPJTCUSA-N 487.756 6.493 0 50 JKAA CCCc1c(OCCCCOc2cccc(Sc3ccc(C(=O)O)cc3)c2)ccc(C(C)=O)c1O 45068695 OXZOHZCQSYOMJR-UHFFFAOYSA-N 494.609 6.635 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 245326376 JQMYNOCIQCLRRU-JDXGNMNLSA-N 480.995 7.470 0 50 JKAA O=C(O)[C@@H]1CS[C@H](CCc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240963 OGDVADMHKBPTQD-LOSJGSFVSA-N 459.567 5.396 0 50 JKAA C[C@H]1CCc2c(sc3nc(CCC(=O)O[C@@H](c4ccncc4)c4ccc(F)cc4)nc(O)c23)C1 728415539 ZTLJNRWUNFJYHP-IZHWHUGBSA-N 477.561 5.321 0 50 JKAA CC1(C)OCC[C@@H]1n1nc(-c2cccc(COc3ccccc3)c2)nc1-c1cccn(C2CC2)c1=O 1875348820 DFHFHALNKGBCGT-VWLOTQADSA-N 482.584 5.428 0 50 JKAA C[C@H](NC(=O)C[C@@H]1CCc2sccc2C1=O)c1ccc(Br)cc1Br 2325824085 ONCCULGMNDTEOF-QWRGUYRKSA-N 471.214 5.286 0 50 JKAA CCOC(=O)c1c(C(=O)OCC)c2c3ccccc3ccn2c1C(=O)c1ccc(Br)cc1 1095001 ZWBPFNWKWCSHOY-UHFFFAOYSA-N 494.341 5.439 0 50 JKAA COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)c(OC)cc1NC(=O)c1ccccc1 1150803 HFQXPANLPIEKNK-UHFFFAOYSA-N 452.510 5.875 0 50 JKAA O=C(Nc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1cccs1 1181277 DZDWXXXXWRDWLT-UHFFFAOYSA-N 471.607 5.646 0 50 JKAA O=C(Nc1cccc2ccccc12)c1cccc(NC(=O)c2ccccc2I)c1 1183980 DQFJHKOVQHBJRG-UHFFFAOYSA-N 492.316 5.949 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nc3ccccc3c2=O)cc1 1476605 BMPNCPPVDCKXEU-UHFFFAOYSA-N 479.989 5.477 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C)c1-c1ccc(CCC)cc1 2761601 ZVZDNAGWCIRFIJ-UHFFFAOYSA-N 451.588 6.504 0 50 JKAA COc1cccc(N(C(=O)CCc2ccccc2)c2nc(-c3ccc(Cl)cc3)c(C)s2)c1 2838916 HSBRNUAIEJXPPK-UHFFFAOYSA-N 463.002 7.078 0 50 JKAA CC(C)(C)CC(C)(C)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 2873311 WMVMDBNWWUBBDF-UHFFFAOYSA-N 471.450 5.520 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1ccccc1Cl 2982083 WQLAIUKTJVPDCB-UHFFFAOYSA-N 476.772 6.582 0 50 JKAA O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1 3643214 CMHQDSBIBSKHFP-UHFFFAOYSA-N 473.413 5.547 0 50 JKAA investigational Cc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccccc3)c3cc(Br)ccc3n2)cc1 8721558 DGDLPBIRXVFXHB-KRWDZBQOSA-N 474.354 6.401 0 50 JKAA CCOc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O 9409933 ZKTHAUVEDZILFI-XYHYBEPMSA-N 493.431 5.405 0 50 JKAA biogenic,in-vitro O=C(Cc1ccsc1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 11784098 BLLVFUJRZDWTHO-UHFFFAOYSA-N 460.574 5.675 0 50 JKAA O=C(Nc1cccc(N2CCC(NCC[C@@H](c3ccccc3)c3ccco3)CC2)c1)c1cccnc1 11790644 CCLNOQVEZJHIJC-NDEPHWFRSA-N 480.612 5.708 0 50 JKAA CCOC(=O)CCc1c(C)c2cc(Cl)c(OCC(=O)c3ccc(N4CCCC4)cc3)cc2oc1=O 11865385 JCIACMVTBICQIB-UHFFFAOYSA-N 497.975 5.112 0 50 JKAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 11912637 MLTJMECBRBGHCV-UHFFFAOYSA-N 484.527 5.414 0 50 JKAA CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Br)cc3)o2)CC1 12381896 DRNKSCRQVPOYDN-UHFFFAOYSA-N 496.405 5.266 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCc1nc2ccccc2s1)CC3 14878716 DYKDSBLLBRTXIM-IBGZPJMESA-N 486.666 5.348 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(Cc2ccc3c(c2)OCO3)C1 14889065 XTWJWURTQODCBS-HSZRJFAPSA-N 464.569 5.622 0 50 JKAA O=C1CS[C@@]2(C(=O)N(CN3CC[C@@H](c4ccccc4)C3)c3ccccc32)N1c1ccc(Cl)cc1 15022925 KMYPEBMEKUQHKI-HRFSGMKKSA-N 490.028 5.066 0 50 JKAA CCCOC(=O)c1c(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)sc(C)c1-c1ccc(OC)cc1 20562504 YFGDDTLEFQMYCL-SFTDATJTSA-N 484.017 6.695 0 50 JKAA CC[C@H](C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1 55167133 APCOQCLKCAFINS-INIZCTEOSA-N 459.225 8.195 0 50 JKAA COc1ccc2c(c1)c(CC(=O)Sc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 71770747 XHJNRIVPXFKYIC-UHFFFAOYSA-N 484.404 6.815 0 50 JKAA CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169619569 UUEFAIOTPFAUQT-VCXDHIOWSA-N 489.997 5.036 0 50 JKAA C[C@H]1C[C@@H]1c1ccc(CCC(=O)Nc2ccc(NC(=O)CCc3ccc([C@H]4C[C@H]4C)o3)cc2)o1 245227206 FYAKIZVYYGFMMM-VBVDBJQASA-N 460.574 6.262 0 50 JKAA CC/C(=C/C=C/[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@H]([C@H](C)C(=O)O)CC[C@H]1C 245325724 HSZFOQSMGNAIJM-DJICUXLSSA-N 465.634 6.213 0 50 JKAA CC(C)c1noc(CCCN2CC(O)=C(c3nc(-c4ccc(Br)cc4)cs3)C2=N)n1 252540204 OZLWCTQNMKBSBJ-UHFFFAOYSA-N 488.411 5.274 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1cccc(-n2ccc(C(N)=O)n2)c1 1875273919 HVJRDVIHXHPVCV-UHFFFAOYSA-N 470.533 5.100 0 50 JKAA Fc1ccc(Cc2nc(NC[C@@]3(C4CC4)CCNC3)c3c(-c4ccc(F)cc4)csc3n2)cc1 1875339471 KXZJAWAJYLNXLW-HHHXNRCGSA-N 476.596 6.029 0 50 JKAA C[C@H](Cc1ccc(-c2ccccc2)cc1)NCc1oc2ccc(Cl)cc2c1-c1ccccc1 1875352021 QFVFJENUEYFKNY-OAQYLSRUSA-N 451.997 8.141 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)[C@H]3CC(=O)N(C4CCCCC4)C3)sc3c2CCCC3)cc1 2325827434 FZTIUGUMPSYEQU-KRWDZBQOSA-N 495.645 5.008 0 50 JKAA COc1cc(C(=O)N2c3ccc(C)cc3-c3c(ssc3=S)C2(C)C)cc(OC)c1OC 825993 JZBMOQJIURWZTO-UHFFFAOYSA-N 473.641 6.436 0 50 JKAA O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)NCc1ccc2c(c1)OCO2 1109059 IQJJOLTWRWAIIC-UHFFFAOYSA-N 469.975 5.149 0 50 JKAA aggregator Cc1nc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)ccc1Br 1112713 BWRAQXQICHSNLN-UHFFFAOYSA-N 485.190 5.846 0 50 JKAA COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1Br 1137656 HVRMSHLJZOTBKS-UHFFFAOYSA-N 464.406 5.551 0 50 JKAA CCOCCOC(=O)COc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1 1770081 PCNKCLGQVONULY-UHFFFAOYSA-N 486.442 5.591 0 50 JKAA COc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccc(Cl)cc2)cc1 1789565 RKOVJKVPWBUPJP-UHFFFAOYSA-N 476.816 7.195 0 50 JKAA COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCCCCCCC3)cc(OC)c1OC 2103166 MUOWKSLZTCDWCY-UHFFFAOYSA-N 474.623 5.345 0 50 JKAA CCOc1ccc(NC(=O)CSc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1 2191106 GONBGPWFZSEZAV-UHFFFAOYSA-N 464.974 5.978 0 50 JKAA C[C@H]1CCc2c(sc3nc(SCC(=O)NC(c4ccccc4)c4ccccc4)nc(N)c23)C1 2329817 ZNHFBFMXPAAVRW-INIZCTEOSA-N 474.655 5.396 0 50 JKAA COc1cccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c1 2390721 JAEMWEJJVFLKLS-UHFFFAOYSA-N 481.371 5.132 0 50 JKAA CCCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1OCC 2508890 ANAJVTLYRBJEMD-VWLOTQADSA-N 494.613 5.268 0 50 JKAA Cc1ccc(CSc2nc3ccccc3c(=O)n2CCCn2nc(C)c(Cl)c2C)cc1 2733887 YCPHHGSFTHZGHA-UHFFFAOYSA-N 453.011 5.554 0 50 JKAA CCCCc1ccc(-c2c(C)sc(NC(=O)c3ccc(OC)cc3)c2C(=O)OCCC)cc1 2766980 YAIMPSREMITHMP-UHFFFAOYSA-N 465.615 6.894 0 50 JKAA Cc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 2978837 OQUOTDNWNGAVKN-UHFFFAOYSA-N 458.370 5.681 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc1 2979274 CPSSQASGMVYHJY-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 2983790 YRENSSWJURHPQO-UHFFFAOYSA-N 498.427 5.861 0 50 JKAA COc1cc2c(cc1OCc1ccccc1)C(CCc1cc(OC)c(OC)c(OC)c1)=[N+](C)[C@H](C)C2 3124383 OSGLLSDJLUJWOS-HXUWFJFHSA-N 490.620 5.309 0 50 JKAA CC(=O)N1CCc2c(sc(NC(=O)CSc3ccc(C)cc3)c2-c2nc3ccccc3s2)C1 8601649 YSODTFXCTOEHNH-UHFFFAOYSA-N 493.679 5.969 0 50 JKAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1 9225816 FFZLADVOAZZDCJ-UHFFFAOYSA-N 483.033 5.017 0 50 JKAA COc1ccc(-n2c(CCNC(=O)c3ccc(F)cc3)nnc2SCC2CCCCC2)cc1 11786853 HTLRJDDELJNRIN-UHFFFAOYSA-N 468.598 5.060 0 50 JKAA O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 16226062 IYFCFNNCBZIFRZ-UHFFFAOYSA-N 487.487 6.285 0 50 JKAA Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccccc2Sc2ccccc2)c2c(C)nn(C)c2n1 20606493 RSLXITRPNABIHR-UHFFFAOYSA-N 482.613 5.698 0 50 JKAA O=C(CSC(=S)N1CCSCC1)N1N=C(c2cccs2)C[C@@H]1c1ccc(Cl)cc1 39959683 QOWPLOJXVAWLRU-QGZVFWFLSA-N 482.121 5.146 0 50 JKAA Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCCC2)C1 103588519 LSFLAQVDISHMNB-AFARHQOCSA-N 453.590 5.306 0 50 JKAA in-vitro C[C@@H](CCC(=O)NCc1ccccn1)[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 206185137 PZIMRCURBIMAQI-QDSZVMHESA-N 482.709 5.105 0 50 JKAA CC[C@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)c1ccco1 229977541 QXKXSFAVBUABAG-WUMKDDEVSA-N 465.299 5.207 0 50 JKAA C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@@H]12 238997299 ADOZJXDBDKWGTP-JRLVAEJTSA-N 479.532 5.095 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)c2ccccc2)cc1C 245225960 BQNKEDDTNWAWLR-STROYTFGSA-N 493.559 5.540 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@@H]1[C@H]3CC[C@@H]([C@@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 253609148 CCNIYQVWQJGGBH-DCNKQVINSA-N 488.753 7.581 0 50 JKAA CC(=O)O[C@H]1C2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)CCC12OCCO2 257347373 GFUNUEKYZAURLO-RHELLERKSA-N 486.737 7.313 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(-c3ccccc3C(=O)O)o1)c1cn(C(C)C)c3cccc(c13)N2 263585014 DFKWTMZCPIPUKX-SANMLTNESA-N 495.535 5.381 0 50 JKAA biogenic COc1ccc(OC)c(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3Cl)C2)c1 408525661 PDYPNEMYLSWUBZ-GOSISDBHSA-N 489.753 5.704 0 50 JKAA O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1 499048134 FEWAZMLPUFHTCR-UHFFFAOYSA-N 496.394 5.604 0 50 JKAA COc1ccc([C@H]2CCN(C(=O)c3cc4c(C)nn(-c5cccc(Cl)c5)c4s3)C2)cc1 1776006855 XLNBODIXLJPJOD-KRWDZBQOSA-N 451.979 5.687 0 50 JKAA CCC(CC)COC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F 1857777592 NQSOMRSHXPZDCC-OYWVCQQRSA-N 495.381 5.906 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CCCC3)cc1 644093 AQUGDOZXTKLVDR-UHFFFAOYSA-N 466.534 5.447 0 50 JKAA O=C([C@@H]1CCCO1)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccco1 644917 LPSPPBVIEONBBY-GGAORHGYSA-N 487.943 5.298 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1 1064864 BMCICGRDBJINGM-UHFFFAOYSA-N 450.450 5.558 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccccc2F)cc1 1119349 WYVLJOPGKOUUGW-UHFFFAOYSA-N 454.567 5.400 0 50 JKAA COc1ccc(CC(=O)Nc2cccc(Oc3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)c2)cc1 1163354 DPZSRHJUTKNVOB-UHFFFAOYSA-N 478.504 5.469 0 50 JKAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)COc1ccccc1 1944014 FFJWXMLMBTYNEH-UHFFFAOYSA-N 460.349 5.372 0 50 JKAA COC(=O)c1c(NC(=O)COc2ccccc2Cl)sc2c1CC[C@H](c1ccccc1)C2 2088900 PQFHHYHBLYHYCY-INIZCTEOSA-N 455.963 5.478 0 50 JKAA O=C(COC(=O)[C@@H](CC(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl)c1ccc(F)cc1 2249709 WTOYCWAKGBFWGX-OAQYLSRUSA-N 474.315 5.612 0 50 JKAA CCOP(=O)(OCC)[C@H](Nc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 2495570 FBPBEXTUCRPYAR-KRWDZBQOSA-N 467.127 7.133 0 50 JKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 2770491 XWRBMKXVPSRXEZ-UHFFFAOYSA-N 465.532 5.792 0 50 JKAA CC(=O)Nc1ccc(NC(=O)CSc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 2848579 OGXCBHGILLMOMU-UHFFFAOYSA-N 485.573 5.048 0 50 JKAA O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12 2867664 WJQVUVPLOIOXNA-UHFFFAOYSA-N 472.264 6.330 0 50 JKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccco2)c1)c1ccc(OCc2ccccc2)cc1 2881001 CDUPCZHIQLNHGB-UHFFFAOYSA-N 471.538 5.238 0 50 JKAA COc1cc2c(NCc3ccco3)cc(O)c(CC(=O)Nc3ccc(Cl)cc3)c2cc1OC 2941254 CFRPNUXZAXWLBF-UHFFFAOYSA-N 466.921 5.602 0 50 JKAA O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1Cl 2978625 UTDNXMNHUNDCBG-UHFFFAOYSA-N 452.786 5.353 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4cc(Br)ccc4Cl)c3)nc2c1 3002631 LSMXEKXQPIQYSF-UHFFFAOYSA-N 469.766 7.088 0 50 JKAA O=C(NC1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)CC1)c1ccc(-c2ccccc2)cc1 8396679 AFQXMBWOQMASKL-UHFFFAOYSA-N 474.604 6.492 0 50 JKAA CCCCOc1ccc(-c2cc(C(=O)N3N=C(C)C[C@@]3(O)C(F)(F)F)c3ccccc3n2)cc1 8454847 WQBFFMFDVPQASI-XMMPIXPASA-N 471.479 5.553 0 50 JKAA CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 8606565 NUCXVJZXJIIXHI-HHHXNRCGSA-N 469.541 5.325 0 50 JKAA aggregator COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)cc1 9487370 QBFLERNJGAIGSN-ZEQRLZLVSA-N 488.906 5.070 0 50 JKAA COc1cccc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)c1OC 11881460 KWPOWOFCNLZCKL-HSZRJFAPSA-N 492.641 5.001 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccc(F)cc3)cnc2n1Cc1ccccc1 14754485 ADXTYUMDFLUBAR-UHFFFAOYSA-N 498.514 5.468 0 50 JKAA Cc1cccc([C@@H]2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c1 15671003 OOFKQSUFHDPBHV-SFHVURJKSA-N 456.493 5.762 0 50 JKAA COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1C2CCC(CC2)[C@H]1C(=O)O 20220605 GPKYAPZZLVGIPQ-UABWJHLCSA-N 463.555 5.430 0 50 JKAA O=c1c2c3c(sc2[nH]c(=S)n1-c1cnn(Cc2c(Cl)cccc2Cl)c1)CCCCC3 20429035 DBEQLQCOUDRKNR-UHFFFAOYSA-N 477.442 5.930 0 50 JKAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(C)cc2C)CC3)c1 20999849 JIKNNSLLYDACMS-SANMLTNESA-N 473.665 5.087 0 50 JKAA C[C@@H]1CCCCCCC/C=C/c2cc(OCc3ccc(Cl)cc3Cl)cc(O)c2C(=O)O1 25560657 KCGAXCZPCKNXQB-SYJIQKIWSA-N 463.401 7.581 0 50 JKAA CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c2ccccc21 32664069 MVUNIFFKMXNONY-HMMYKYKNSA-N 472.342 5.055 0 50 JKAA C[C@@H]1c2ccc(Br)cc2CN1C(c1ccccc1)(c1ccccc1)c1ccccc1 44126565 HUWRJTHKCYGECM-OAQYLSRUSA-N 454.411 7.318 0 50 JKAA Cc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3cccs3)=NN2S(C)(=O)=O)c1 225519106 HSXCYHSTAJEMBG-JOCHJYFZSA-N 462.600 5.020 0 50 JKAA C[C@H](CCC(=O)NCc1ccccn1)[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 252548521 PZIMRCURBIMAQI-VSHCPYMXSA-N 482.709 5.105 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3)cc(OC[C@H]3CO3)c2C(=O)O1 254387246 PVJPFBIJFVWXIP-NBGIEHNGSA-N 464.558 5.525 0 50 JKAA biogenic Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2CCCc3c2[nH]c2ccccc32)c2ccccc21 263586869 ZDXCBWCVGDHYAE-ZEQRLZLVSA-N 486.616 5.289 0 50 JKAA biogenic CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(OC(F)(F)F)cc1)c1cn(C(C)C)c3cccc(c13)N2 263587550 IDSDZULUFVEJNL-OAQYLSRUSA-N 469.463 5.321 0 50 JKAA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](c1nc2ccccc2n1C(C)C)C(C)C 334162380 SEFMTAFRQDCOKJ-HHHXNRCGSA-N 475.589 5.487 0 50 JKAA COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 1775977356 TXPHFYHHUGVWMF-RTWAWAEBSA-N 460.917 6.089 0 50 JKAA CC(C)(C)OC(=O)N[C@H](C[C@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)O 1857779769 JESHOPNUKKJKDQ-HOYKHHGWSA-N 494.588 5.016 0 50 JKAA COc1cc(C)cc(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1 1875302431 QDLWNIJGPFDHOV-VWLOTQADSA-N 476.448 5.508 0 50 JKAA CC(C)c1ccccc1[C@@H](NC(=O)C[C@@H]1C(=O)Nc2cc(Cl)ccc21)c1ccc(Cl)cc1 1875346481 FIVOCHJLEAJPEC-DHLKQENFSA-N 467.396 6.448 0 50 JKAA Clc1ccccc1-c1nc(-c2ccc(-c3cscn3)cc2)n(Cc2cn3ccccc3n2)n1 1875348310 MTZIIVDOGSKAOG-UHFFFAOYSA-N 468.973 6.085 0 50 JKAA O=C(Nc1ccccc1Br)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 1109117 YMDYTGVQHRBUEB-UHFFFAOYSA-N 458.315 6.300 0 50 JKAA CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc5ccccc5o4)ccc3o2)cc1 1178641 YFRRRMFSCGHOAN-UHFFFAOYSA-N 457.511 5.767 0 50 JKAA COC1=C[C@H](CC(=O)c2ccc(OC)c(OC)c2)[C@H](C(=O)c2ccccc2Cl)C=C1OC 1190382 DJYZZMCQQNBQNP-FUHWJXTLSA-N 456.922 5.120 0 50 JKAA CCc1ccc(-c2nc3cc(NC(=O)c4ccc(I)o4)ccc3o2)cc1 1203992 IPMYBFDUJKOXFY-UHFFFAOYSA-N 458.255 5.507 0 50 JKAA COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2F)N(c2ccc(Br)cc2)C3=O)cc1 1445900 YBIFMJXYVPCMSO-HSZRJFAPSA-N 478.321 5.737 0 50 JKAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c1 2224826 UYRHAFGRMLPZNM-UHFFFAOYSA-N 463.584 5.583 0 50 JKAA O=C(COC(=O)c1cc(-c2ccccc2)nc2ccc(Cl)cc12)c1ccc(Br)cc1 2307737 WSNQFGMFUYSPKO-UHFFFAOYSA-N 480.745 6.357 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc3n2)c1 2774210 NNMZBNSCBHAREV-UHFFFAOYSA-N 478.932 5.842 0 50 JKAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)CC)C2 2777387 OLVHIVKSPVLUQK-PXNSSMCTSA-N 456.652 5.801 0 50 JKAA Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)ccc3Cl)oc2c1 2818078 SUTSCEYZVGRHDK-UHFFFAOYSA-N 490.799 6.890 0 50 JKAA Cn1c(SCc2ccc(F)cc2)nnc1-c1ccc(NC(=O)c2ccccc2Br)cc1 2859438 RLMXWXZZKBCKSC-UHFFFAOYSA-N 497.393 5.928 0 50 JKAA Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3cccs3)cc21 2964961 PWACDPADNOSISK-UHFFFAOYSA-N 470.619 6.298 0 50 JKAA aggregator CCOc1ccc(C(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1Cl 2971847 KBJZMRUSAMJSCX-UHFFFAOYSA-N 482.792 6.495 0 50 JKAA Cc1cccc(OCCSc2nc3ccc(NC(=O)COc4ccccc4F)cc3s2)c1 8673648 WGWYAHGEENGGOR-UHFFFAOYSA-N 468.575 5.932 0 50 JKAA Cc1ncsc1CCCNC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 12213012 DWONVHOWJDXQSV-UHFFFAOYSA-N 490.717 5.994 0 50 JKAA CCC(CC)CN1CCC(O)(c2ccc3oc(C(=O)Nc4ccccc4OC)cc3c2)CC1 12245121 NWAOILLNGPNPLA-UHFFFAOYSA-N 450.579 5.413 0 50 JKAA Cc1ccc(N(C)C(=O)Oc2c(Br)cc(Br)c3ccc(C)nc23)cc1 12447744 VONBVOJGSPITKF-UHFFFAOYSA-N 464.157 6.012 0 50 JKAA Cc1ccc(NC2=C3C[C@@H](C(C)(C)C)CC=C3N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 12462322 NGRQBYCESHRTTR-KRWDZBQOSA-N 455.429 7.663 0 50 JKAA O[C@]1(C(F)(F)F)CC(c2ccc3ccccc3c2)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 13643023 FAVJBVLRXWOBBF-NRFANRHFSA-N 492.379 5.774 0 50 JKAA O=C(NCCc1c[nH]c2ccccc12)[C@H]1CC12CCN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2 14969280 YICICLBWLVRXBR-IAPPQJPRSA-N 483.656 5.429 0 50 JKAA COc1ccc(CN2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)c(Cl)c1OC 14992586 XPDXPQZGZLAYGC-IBGZPJMESA-N 455.961 5.641 0 50 JKAA Cc1ccc(NC(=O)Nc2nnc(CSCc3ccc(Cl)cc3Cl)s2)cc1C 17138462 FVKAAMRFKROQPW-UHFFFAOYSA-N 453.420 6.539 0 50 JKAA O=C(OC[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)OC(=O)c1ccccc1)c1ccccc1 25559966 OYKKKNCEFRMVFL-OAHLLOKOSA-N 450.359 5.007 0 50 JKAA COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1ccc(F)cc1 242498494 HIKDVBVJJVFCSJ-WATLYSKOSA-N 497.979 5.287 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](C(=O)O[C@@H]5C=C[C@@H]6[C@H]7CC[C@@H](C7)[C@H]56)[C@H]4CC[C@H]32)C1 253612214 CHZMTBWMPMVSCS-DTXLBTTBSA-N 478.673 6.251 0 50 JKAA Cc1sc2nc(CS[C@H](C)C(=O)NCc3ccccc3CN3CCC[C@@H](C)C3)nc(O)c2c1C 481660880 RSRUNRFFGKWDKA-VQIMIIECSA-N 498.718 5.184 0 50 JKAA C[C@H]1C[C@@H](C)CN(CCC(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)C1 1772492307 UZYZRISMGTUDCJ-ISSKILQBSA-N 457.699 5.878 0 50 JKAA COC(=O)c1ccc([C@H](O)CSc2nnc(-c3ccccc3)n2[C@H](C)c2ccccc2)cc1 1875336125 SMLKYMWIHIXKDU-WZONZLPQSA-N 459.571 5.167 0 50 JKAA CCCCCn1nc(-c2ccc(N(C)C)cc2Cl)nc1-c1cnn2c(C(F)F)cc(C3CC3)nc12 1875347773 SELAFKIZMGHODX-UHFFFAOYSA-N 499.997 6.379 0 50 JKAA C[C@H](NCc1nc(-c2ccc(Br)cc2)n[nH]1)c1ccc(-n2cnc3ccccc32)cc1 1875351610 BZJUXPGVCPIYLO-INIZCTEOSA-N 473.378 5.424 0 50 JKAA COc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OCc2ccccc2)cc1O 628615 RJJRMVDDVQPOER-UHFFFAOYSA-N 499.563 5.122 0 50 JKAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CC[C@H](C)C3)c1 644049 HIUQJHUFOHKTID-HNNXBMFYSA-N 450.560 5.395 0 50 JKAA CN(C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br)C1CCCCC1 827078 SPCUVPOVZSGXTC-UHFFFAOYSA-N 487.345 5.644 0 50 JKAA O=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1c2ccccc2CCc2ccccc21 1143771 QXVXQOUXSQJZPK-MUUNZHRXSA-N 472.544 5.357 0 50 JKAA aggregator CCCCSc1nnc2c(n1)O[C@@H](c1cccc(O)c1)Nc1ccc(Br)cc1-2 2094419 VOBZVZPCTMGUEF-SFHVURJKSA-N 459.369 5.402 0 50 JKAA O=C(Nc1ccc(Cn2cc(Br)cn2)cc1)c1cccc(COc2ccc(Cl)cc2)c1 2111915 ZEFZZWFSIAMFMV-UHFFFAOYSA-N 496.792 6.179 0 50 JKAA O=c1c2c(nc(SCCc3ccccc3)n1Cc1ccccc1)-c1ccccc1CC21CCCC1 2207904 HHLSBRGVDLYWOH-UHFFFAOYSA-N 478.661 6.661 0 50 JKAA CCOc1ccc(CCNc2nc3c(-c4ccc(C)cc4)nnn3c3ccccc23)cc1OCC 2694360 NUSPMULUDBAVMR-UHFFFAOYSA-N 467.573 5.705 0 50 JKAA Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 2886924 WCSVPGAZKLOIMY-UHFFFAOYSA-N 491.322 5.451 0 50 JKAA Cc1c(NC(=O)c2ccc(NC(=O)c3ccc(OCC(C)C)cc3)cc2)c(=O)n(-c2ccccc2)n1C 3656658 GKZZVHRGBVCIPR-UHFFFAOYSA-N 498.583 5.024 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2c3cc(C)c(C)cc3n(Cc3ccccc3)c12 4542259 XEGXJUVJOLDCAY-UHFFFAOYSA-N 480.564 5.975 0 50 JKAA CCOc1ccc(NC(=O)c2c(NC(=O)CN(C)C)sc3c2CC[C@H](C(C)(C)C)C3)cc1 8396654 FMMXHPOPUZLYIL-INIZCTEOSA-N 457.640 5.050 0 50 JKAA CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)Nc1cccc(Br)c1 9425688 UCCIQUHNDVTRQN-UHFFFAOYSA-N 459.428 6.524 0 50 JKAA CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc4ccccc4c3)=NN12 13596296 OSSRYHHLOGNMOO-VWLOTQADSA-N 490.445 6.346 0 50 JKAA CCCN(Cc1ccc2c(NC(=O)c3ccccc3Cl)c(C(=O)OC)sc2n1)CC1CC1 14987114 HGQAIEYKIMRTCU-UHFFFAOYSA-N 472.010 5.611 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2ccc(C)cc2)sc2c1CCN(Cc1ccccc1)C2 15768260 UMSRTLPEDPQWBB-UHFFFAOYSA-N 465.644 5.600 0 50 JKAA CCN1CCC[C@H]1CNCc1cc2ccc(SC)cc2nc1-c1cc(OC)ccc1OC 20137929 IVMASUBJFWZFTR-FQEVSTJZSA-N 451.636 5.215 0 50 JKAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@H]3c3ccccc3F)c2n1 21150786 RJUYKRLIIAXHAN-FQEVSTJZSA-N 466.463 5.459 0 50 JKAA Cc1cc(C)c(OC(=O)c2ccc(Cl)cc2Cl)c(CNC(=O)c2ccccc2Cl)c1 22588919 UPGKAQMIGAQCPP-UHFFFAOYSA-N 462.760 6.413 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3ccc4ccccc4c3)cc12 25576150 KPDOWHZACLLENC-UHFFFAOYSA-N 499.364 6.325 0 50 JKAA CSc1ccccc1CN(C)N1C(=O)[C@@](CCN2CCCCC2)(c2ccccc2)c2ccccc21 71767381 BMRCSXAOYRSVAR-PMERELPUSA-N 485.697 5.964 0 50 JKAA COCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 244564009 CLBXEIKJMFXLKR-SMCZIWJPSA-N 495.623 5.612 0 50 JKAA CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@H]([C@@H](C)C(=O)O)CC[C@H]1C 245229871 HSZFOQSMGNAIJM-QJHXMQSMSA-N 465.634 6.213 0 50 JKAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245240466 UOSACKSXACPQQM-CZYKHXBRSA-N 495.387 5.453 0 50 JKAA Cc1ccc(OC(=O)[C@]23C(=O)Oc4ccccc4[C@H]2[C@]3(C)C(=O)c2ccc(Br)cc2)cc1 252431020 YNTDZWIQRRWQNG-BYXVTNLJSA-N 491.337 5.255 0 50 JKAA Cc1cc2oc(=O)c3c(c2c2c1[C@@H](c1cccc(OCc4cccnc4)c1)CC(=O)O2)CCC3 263586452 UPEPUEWPQBQHAM-JOCHJYFZSA-N 453.494 5.005 0 50 JKAA biogenic Cc1nc(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)sc1-c1nc(-c2cccs2)no1 1775976026 NUOZNCSQHXDTEU-BXKDBHETSA-N 455.392 5.760 0 50 JKAA COc1ccc(Oc2c(C)oc3c(ccc4oc(-c5ccccc5)c(CC(=O)O)c43)c2=O)cc1 1857526279 QWJDPRXTIIAQIM-UHFFFAOYSA-N 456.450 5.943 0 50 JKAA c1ccc(Cc2ccccc2-n2nc(CC3CCC3)nc2-c2cnc([C@@H]3CCOC3)s2)cc1 1875348472 SAIGNABYWFVGRI-JOCHJYFZSA-N 456.615 5.828 0 50 JKAA C[C@@H](C1CCCCC1)N(C)C(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325860997 BPLKKVMFCVKWJI-FQEVSTJZSA-N 453.590 5.582 0 50 JKAA O=C(Nc1cc(F)ccc1C(=O)N[C@H]1CCNc2ccccc21)c1cccc(Br)c1 2325862183 MADDVCJGNSBJQI-FQEVSTJZSA-N 468.326 5.127 0 50 JKAA CN(C)c1ccc([C@@H](CC(=O)c2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1 992826 XTGVTKMXDIOMHL-HSZRJFAPSA-N 472.404 5.303 0 50 JKAA Cc1ccc(N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1 1150473 CFOJESBCSXQWGL-QHCPKHFHSA-N 470.594 5.359 0 50 JKAA COc1ccc(-c2cc(=O)oc3c(C)c(OCc4cc5c(cc4Cl)OCO5)ccc23)cc1 1151656 PYXBKYNKILDZDH-UHFFFAOYSA-N 450.874 5.738 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)cc1 2079232 HYXQMLQUTGASDF-SFHVURJKSA-N 488.381 6.709 0 50 JKAA CC(C)CCOC[C@@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 2276816 JCFKAXYHTKFVAS-UQDCGMOVSA-N 478.998 5.067 0 50 JKAA COC(=O)c1ccc(NC(=O)C(Nc2ccc(C(=O)OC)cc2)(c2ccccc2)c2ccccc2)cc1 2738133 JGWYRGCUPUQUML-UHFFFAOYSA-N 494.547 5.254 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 2772106 LXLQUZXAXIMFID-UHFFFAOYSA-N 474.941 5.839 0 50 JKAA O=C(CSc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1)Nc1ccc(F)cc1 2846571 HUKMUOGTGFSHDH-UHFFFAOYSA-N 468.557 5.881 0 50 JKAA Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Oc2ccccc2)c1)N(c1nccs1)C3=O 2856172 XIELFCRULJEEIQ-HSZRJFAPSA-N 466.518 6.100 0 50 JKAA Cc1c(OCc2cnn(-c3ccccc3)c2)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12 2996744 UVNARXQKYFKIMK-UHFFFAOYSA-N 476.454 6.552 0 50 JKAA CC(C)OC(=O)c1c(C(=O)OC(C)C)c2c3ccccc3ccn2c1C(=O)c1ccc(Cl)cc1 4542397 HDLFYUFWTTUBLI-UHFFFAOYSA-N 477.944 6.107 0 50 JKAA COc1ccccc1C(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1 9332276 VCAXNQPEVNIWPL-UHFFFAOYSA-N 473.579 5.345 0 50 JKAA C[C@@H](Cc1ccccn1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 11912768 KXAPOAUTHVXDFO-DEOSSOPVSA-N 471.645 5.088 0 50 JKAA CSCCC(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)CC2=CCCCC2)CC1 12034548 YBZIYATXQNGOLQ-XMMPIXPASA-N 460.659 5.077 0 50 JKAA Cn1cc(CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)c(-c2ccccc2)n1 12373186 MFSBELJDXGFDBJ-HXUWFJFHSA-N 451.014 5.049 0 50 JKAA CCCCCN(CCCCC)c1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCCCC2)n1 13899267 AAQVKDFINUTZMP-UHFFFAOYSA-N 485.517 5.921 0 50 JKAA biogenic CC(C)Cn1cc(C(=O)NCC2(c3ccccc3)CCCCC2)c(=O)c(C(=O)N2CCCCCC2)c1 14973779 ORKHXSKSCJVKIQ-UHFFFAOYSA-N 491.676 5.152 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3nsnc3c2)CC1 14978306 QGNRYGFQGMUAFE-XMMPIXPASA-N 494.661 5.487 0 50 JKAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2csc3c2CCCC3)CC1 15072442 YQXSHOYWJGVTAG-AREMUKBSSA-N 487.669 5.258 0 50 JKAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)CSc1nc2ccccc2n1-c1ccccc1 15276106 VIXAARUGCWVACW-WIOPSUGQSA-N 468.626 5.261 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 16310613 RPNUHLVYRPCDIO-UHFFFAOYSA-N 470.594 5.638 0 50 JKAA Cc1cc(NC(=O)C2(c3ccc(Br)cc3)CCOCC2)ccc1Oc1cccnc1 110121513 OLUZYAZZDRWBGQ-UHFFFAOYSA-N 467.363 5.632 0 50 JKAA COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 138645211 RCNNOBSFNMPDLB-XAMWDVODSA-N 469.603 5.493 0 50 JKAA O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 239302917 FUOXJMCDOJWLNF-ZWCJKYAOSA-N 452.554 6.007 0 50 JKAA CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)cc3CO2)cc1 263619478 YVPCUZUCMHFQMV-HXUWFJFHSA-N 472.423 5.169 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2c([C@@H]3CCC(=O)N3Cc3ccc(F)cc3)c3ccccc3n2C)cc1 334163627 ZFQDMEQFSUDYLQ-DEOSSOPVSA-N 491.588 5.290 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@@H](N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)CC1 685949546 TXEZOLNPVHMGNG-LJQANCHMSA-N 494.588 5.112 0 50 JKAA COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(N(C)C)c(OC)c3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873868 WZWQHGJKZGLPRL-YWEHKCAJSA-N 487.600 5.201 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 832269 HBXJMJPQGKBGIX-UHFFFAOYSA-N 479.783 5.464 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccccc2)cc1 1144799 XTEVUIHCGCHBMK-UHFFFAOYSA-N 486.593 5.586 0 50 JKAA CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1Br 1193942 IASNMZRXNDGKCQ-UHFFFAOYSA-N 481.350 5.151 0 50 JKAA O=C(Nc1ccc(F)cc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1215368 XZDYNFBKSUTLDK-UHFFFAOYSA-N 460.530 5.474 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 1232129 OBQNVLQXWNSXDD-HNNXBMFYSA-N 451.206 5.061 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(-c4nnc(S)n4-c4ccccc4C)c3N2)cc1 2793162 RFTLJWMEBOOFBF-PKOBYXMFSA-N 486.523 5.397 0 50 JKAA O=C(NC(=S)Nc1ccc(I)cc1Cl)c1cccc2ccccc12 2810573 WQIZBEQYLQCVGW-UHFFFAOYSA-N 466.731 5.225 0 50 JKAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 2826511 DFPZAGGEUSLDQH-UHFFFAOYSA-N 484.419 5.858 0 50 JKAA COC(=O)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 2859614 ZBYBCASOSFRJHE-QFIPXVFZSA-N 477.875 5.118 0 50 JKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1 2980708 NDEIJRBTRXJQQQ-UHFFFAOYSA-N 497.060 5.401 0 50 JKAA COC(=O)c1ccc(OCCCn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 2986657 FQKRWMMGXHZLQF-UHFFFAOYSA-N 493.357 5.082 0 50 JKAA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 3091913 KRCGCUCTBBLYMY-OAHLLOKOSA-N 495.657 5.170 0 50 JKAA CCCC(=O)Oc1ccc(C2(c3ccc(OC(=O)CCC)cc3)OC(=O)c3ccccc32)cc1 4897347 JKODXQNSKLMPQT-UHFFFAOYSA-N 458.510 5.560 0 50 JKAA COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1Br 6075372 CSHHNOBNBJMTSL-UHFFFAOYSA-N 481.390 6.260 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc2c(Cl)cccc12 6456906 GWZWWFZFLGFGJE-UHFFFAOYSA-N 458.930 5.823 0 50 JKAA C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 8383270 ARJHZMLXKSXNKK-PJEHFJQTSA-N 467.952 5.666 0 50 JKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN([C@H](C)CCc2ccc(O)cc2)CC1 12205343 JZICHFGCCLYAKA-LJQANCHMSA-N 463.540 5.620 0 50 JKAA C[C@@H](CNC(=O)c1cccc(Cl)c1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 12247465 BYCVLVZDFXFJRT-FQEVSTJZSA-N 474.004 5.718 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 13616462 ASDDNFDAHXBYPB-HYBUGGRVSA-N 455.341 6.253 0 50 JKAA Cc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)c(Cl)c2)N3)no1 18210540 DPIJVWCWHVKMND-GXTWGEPZSA-N 460.243 5.399 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)cc1OC 19912481 SPGJNNZCDMVHTI-AUSIDOKSSA-N 466.335 5.104 0 50 JKAA Cc1ccc2c(CN3CCN(Cc4nc(-c5ccccc5Cl)oc4C)CC3)cc(=O)oc2c1 20407884 BNCAHVKQKBGTAS-UHFFFAOYSA-N 463.965 5.036 0 50 JKAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(Cl)c2)C4)cs1 20451077 VUOOKPZGBNZKRE-DYVFJYSZSA-N 471.051 5.133 0 50 JKAA O=C(N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 40566524 ZRVDPQCSRZAYPG-DEOSSOPVSA-N 460.917 5.356 0 50 JKAA O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 222384247 FUOXJMCDOJWLNF-PCEAAKNOSA-N 452.554 6.007 0 50 JKAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@]2(c2ccccc2)C(=O)N1c1ccc(Cl)cc1 239358420 NGKKCMHSBRWVPL-ALTZYDRJSA-N 480.951 5.713 0 50 JKAA COc1ccc(C(=O)N2c3cc4c(cc3-c3c(ssc3=S)C2(C)C)OCCO4)cc1 334161310 YWIMRDAAXSVZIM-UHFFFAOYSA-N 457.598 5.881 0 50 JKAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)ccc1OC(C)C 888088754 PRIHTAVGLLOLRM-SANMLTNESA-N 487.600 5.943 0 50 JKAA CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)N2C[C@@]3(C)COC[C@@]3(C)C2)cc1 1776004918 RPNMHIIZXIVOCZ-ZRZAMGCNSA-N 464.484 5.787 0 50 JKAA CS(=O)(=O)c1cc(OC(=O)c2c(Cl)cccc2Oc2ccc(F)c(Cl)c2)ccc1F 1875307529 PMCUAWHCMRWQLH-UHFFFAOYSA-N 473.280 5.687 0 50 JKAA c1ccc(-c2ccc(Nc3ccc(-c4ccccc4-n4c5ccccc5c5ccccc54)cc3)cc2)cc1 2088617604 CDKIFBDQGZMZAZ-UHFFFAOYSA-N 486.618 9.861 0 50 JKAA Cc1c(Br)ccc2c1CCN(c1nc3ccccc3c(=NCc3ccccc3)[nH]1)C2 2325866366 IPLDAWPLEXCAAZ-UHFFFAOYSA-N 459.391 5.297 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(C(=O)OC)c1C 997708 MJTXMMDQEDPOEN-UHFFFAOYSA-N 489.981 5.194 0 50 JKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1 1066103 GJNFNDFRHPIITD-UHFFFAOYSA-N 459.461 5.916 0 50 JKAA CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1 1163728 QTHWOBDBHVNVEQ-VWLOTQADSA-N 454.353 5.563 0 50 JKAA O=C(Nc1c(C(=O)Nc2ccc(Cl)cc2)cnn1-c1ccccc1)c1ccc(Br)cc1 1170905 AVHMBJJGRPOVFH-UHFFFAOYSA-N 495.764 5.793 0 50 JKAA O=C(CCC(=O)Nc1ccc(Nc2ccccc2)cc1)Nc1ccc(Nc2ccccc2)cc1 1179659 SUQWVUQSRYCQLP-UHFFFAOYSA-N 450.542 6.531 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nc3ncccc3o2)c1C 1207456 SZVBUDJKEUHNDJ-DHZHZOJOSA-N 464.319 5.621 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)sc(C(C)=O)c1C 1787249 KFEDWNBRNJZLQE-QGZVFWFLSA-N 451.544 5.509 0 50 JKAA O=C(Nc1ccc(I)cc1Cl)c1ccc(-c2cccc(Cl)c2Cl)o1 1847023 KREMYPKXZXADGE-UHFFFAOYSA-N 492.527 6.764 0 50 JKAA O=c1c2c(nc(SCc3ccccc3)n1CC1CCCC1)-c1ccccc1CC21CCCCC1 2069126 PNFHTCGXMOXRMI-UHFFFAOYSA-N 470.682 7.151 0 50 JKAA biogenic CCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)ccc3o2)cc1 2308603 DQGBPICXQBVKPW-UHFFFAOYSA-N 465.962 5.846 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2cnc(-c3ccc(C)cc3)cc12 2510470 OFHKLXGOIZWRGA-UHFFFAOYSA-N 460.533 6.384 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccc2c(c1)OCCO2 2679198 JJDITKPVCAFQPA-UHFFFAOYSA-N 490.606 5.072 0 50 JKAA Brc1ccccc1CN1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1 2734483 NXBNGBDAFOXFLA-UHFFFAOYSA-N 463.463 6.158 0 50 JKAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)c1 2875598 WAPFQQCAYVBFEF-AEFFLSMTSA-N 450.848 5.458 0 50 JKAA O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O 2903666 ZFYKFPYVJLBXRB-UHFFFAOYSA-N 494.550 7.074 0 50 JKAA COc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1OCc1ccccc1 2928830 GQBOIZDYKJZSFO-MUUNZHRXSA-N 466.625 6.821 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(C)s1)Nc1ccc(Br)cc1-2 2977361 LSEOFYKNGBCTDU-QGZVFWFLSA-N 463.426 6.066 0 50 JKAA CCCC[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 9202246 OFTLGTNOKPTYNF-KRWDZBQOSA-N 474.171 6.094 0 50 JKAA CCOC(=O)c1[nH]c2c(c1CCc1cccc(OC)c1)C(=O)C[C@@H](c1ccc(Cl)cc1)C2 9559815 TWXIRHGPLWWXOZ-SFHVURJKSA-N 451.950 5.551 0 50 JKAA CN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1 11841063 AOBCLRIKRFLQFV-HHHXNRCGSA-N 478.036 5.096 0 50 JKAA FC(F)(F)c1cccc(Cc2noc(CN3CCC(Oc4ccccc4Cl)CC3)n2)c1 11997951 QSOMXSZRCDRLTR-UHFFFAOYSA-N 451.876 5.376 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cc3ccccc3o1)CC2 12080152 RCPRJTJWCGPSRO-FTJBHMTQSA-N 472.610 5.528 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(Cc2c[nH]nc2-c2ccccc2)CC1 12150894 VREJMUONSQROKD-SANMLTNESA-N 484.669 5.734 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1cc2cc(C3(O)CCN(Cc4ccccc4F)CC3)ccc2o1 12163842 SSYHWOTUADMWEO-UHFFFAOYSA-N 488.515 5.037 0 50 JKAA O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 13321655 GQLYHYAUOYNZPN-UHFFFAOYSA-N 487.047 5.677 0 50 JKAA Fc1cccc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)c1 14991771 ALQDAMZWMPBDID-JOCHJYFZSA-N 476.573 5.665 0 50 JKAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2C2CCCCC2)cc1 16474303 JIENRHVEBWVOHW-QHCPKHFHSA-N 467.541 5.113 0 50 JKAA FC(F)(F)Oc1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 18142737 SOFCXPMJSBRAFC-UHFFFAOYSA-N 484.853 5.171 0 50 JKAA O=C(CSCc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19800425 ZIZQIGRGKNTBFU-UHFFFAOYSA-N 451.035 5.507 0 50 JKAA CN(C)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)cc1 25560690 PNTNMFDRXVFTKX-JWQCQUIFSA-N 455.949 5.210 0 50 JKAA CCc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccc(Br)cc32)cc1 25581579 FEJNSJXHNWVPSF-RDGATRHJSA-N 474.358 5.360 0 50 JKAA COc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)cc3)O2)[C@@H](c2ccc(F)cc2)N2NC=NC2=N1 25783958 NBAYWSXBWUEQIL-RPWUZVMVSA-N 460.896 5.292 0 50 JKAA O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101272181 OMSWRCUAJGHHSD-WZBLMQSHSA-N 477.775 5.235 0 50 JKAA COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@]23c2ccccc2)cc1 101894601 UXUOYKZOFGFALT-VWYPKUQYSA-N 494.522 5.207 0 50 JKAA CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@H]([C@H](C)C(=O)OC)CC[C@@H]1C 105202208 HGSNVZBVAOWESL-BEDKGDEKSA-N 479.661 6.301 0 50 JKAA Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc(N(C)C)cc3)C2)c(O)o1 137590445 CHQOGLSRLZPNAB-OAQYLSRUSA-N 474.504 6.097 0 50 JKAA Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1 169304077 GZLNOSRHZLTDMT-MUUNZHRXSA-N 484.575 5.317 0 50 JKAA C[C@H](CCC(=O)NCc1ccccc1)[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 196042971 YJXVFRWCHMYWTD-ORCXECBPSA-N 481.721 5.710 0 50 JKAA CCCC[Sn](CCCC)(CCCC)c1ccc(Oc2ccccc2)cc1 225935462 ZWEXQGHFMDSTQI-UHFFFAOYSA-N 459.262 7.535 0 50 JKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 226630502 SYYNQULNAGGSSA-QAQXJPMASA-N 459.589 6.344 0 50 JKAA COc1ccc(-c2noc([C@@H](NC(=O)c3cc(-c4ccc(Br)cc4)on3)C(C)C)n2)cc1 227156449 YJUQNJAQNIQWLR-FQEVSTJZSA-N 497.349 5.290 0 50 JKAA COC(=O)c1ccc(COc2cc(O)c3c(c2)C=CCCCC(=O)CCC[C@H](C)OC3=O)cc1 254496532 AVRSAONDHMUSDF-SFHVURJKSA-N 466.530 5.240 0 50 JKAA biogenic CCCC[C@H](NS(O)(O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 951726643 GGWAXTBLYBGSRX-QFIPXVFZSA-N 471.575 5.369 0 50 JKAA CC(C)Cc1cc(N2CCC3(CC2)C[C@H](C)N(C(=O)[C@@H]2CC[C@H]4CCCC[C@@H]4C2)C3)ncn1 1875336667 JHPYJOIXPBQVPK-OLKYXYMISA-N 452.687 5.489 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)sc2c1CC[C@@H](C)C2 1119355 FCGJAPJRUDMRGJ-SECBINFHSA-N 460.955 5.723 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 1173095 XCZXFUZTLLVFKT-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)c1 1181523 UMLIJTKLXBACJZ-UHFFFAOYSA-N 481.961 5.601 0 50 JKAA C[C@@]12C(=O)N(c3ccc(OC(=O)c4ccccc4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1183512 NJOWDWJOKWMQKQ-BGHQWVRUSA-N 485.539 5.693 0 50 JKAA O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccc(Cl)s1)c1ccc(F)cc1F 1772148 VHZWNFUIGQVFQR-UHFFFAOYSA-N 474.916 5.403 0 50 JKAA COC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)sc2c1CCCCC2 2106526 OVYGHFSKMFVBOV-UHFFFAOYSA-N 480.615 5.039 0 50 JKAA CC[C@@H](C)c1ccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1 2851636 OBVMFDRJWNFABR-LLVKDONJSA-N 454.468 5.949 0 50 JKAA COc1ccc(-c2csc(NC(=O)c3cc(Br)cc(C)c3OC)n2)cc1OC 2860847 OZGYIOOWFYMJKK-UHFFFAOYSA-N 463.353 5.159 0 50 JKAA Cc1ccccc1NC(=S)N[C@H](NC(=O)c1cccc2ccccc12)C(Cl)(Cl)Cl 3148833 WXECEWVNHFITGZ-IBGZPJMESA-N 466.821 5.561 0 50 JKAA COc1ccccc1-c1cc2nc(C)c(CCC(=O)NCCc3ccc(SC)cc3)c(C)n2n1 8598611 UFVHDJDVGDBIPT-UHFFFAOYSA-N 474.630 5.035 0 50 JKAA COc1ccccc1-n1c(/C=C/c2ccccc2)nc2ccc(I)cc2c1=O 9463393 BDSIZIITSYENFM-SDNWHVSQSA-N 480.305 5.169 0 50 JKAA COc1ccccc1/C=C/CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)Cc1ccccc1)[C@@H]2OC 12036435 MAAGVKXUCYVRKL-ZDAMPBKHSA-N 496.651 5.171 0 50 JKAA O=C(Cc1ccc(F)cc1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 12151478 MITDFGPGEWCVMH-UHFFFAOYSA-N 475.495 5.116 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccccc2-n2cccn2)CC1 12195339 NNBAGDBOGKVEEU-HHHXNRCGSA-N 498.652 5.170 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc3ncccc23)CC1 12456068 MRMJNOBUTFSZCP-MHZLTWQESA-N 487.644 6.031 0 50 JKAA O=C(Cn1cccn1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccsc2)C1 14979173 GOEGNAMRJVHFQR-UHFFFAOYSA-N 479.989 5.265 0 50 JKAA CCCCN(C)Cc1ccc2c(NC(=O)c3c(F)cccc3Cl)c(C(=O)OC)sc2n1 14986120 DZMNNIOQXYJERW-UHFFFAOYSA-N 463.962 5.360 0 50 JKAA O=C1CC[C@@H]2CN(Cc3ccc(OCc4ccccc4)cc3)CC[C@@H]2N1Cc1ccc(F)cc1 14992622 HXXSDJVOPWVQIG-NAKRPHOHSA-N 458.577 5.418 0 50 JKAA CC[C@@](C)(Nc1ccc(Cl)cc1)c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 15636778 DMKVGIFQSVEVNZ-SJXPUCTMSA-N 492.882 7.671 0 50 JKAA c1ccc(S[C@H]([C@@H](Sc2ccccc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1 15771363 AIXMXMZBAGYTIW-CLJLJLNGSA-N 480.622 6.458 0 50 JKAA CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@H](C)CCCCCC)cc2)cc1 33605247 PLGPDUBTEHIWRH-JOCHJYFZSA-N 454.607 7.381 0 50 JKAA in-vitro 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)(C)[C@@H]3[C@@H](O)C[C@]12C 44264752 SHCBCKBYTHZQGZ-CYERZZMISA-N 476.742 5.471 0 50 JKAA biogenic C[C@H]1C(=C(c2ccccc2)c2ccccc2)c2ccc(CC(O)(c3ccccc3)c3ccccc3)nc21 45070140 DKHINDYPKBTWFA-VWLOTQADSA-N 479.623 7.636 0 50 JKAA CN1CCCC[C@H](n2cc(C(=O)c3ccccc3I)c3ccccc32)C1 95705004 GSXZMBIYSUZVEW-INIZCTEOSA-N 458.343 5.134 0 50 JKAA in-vitro Fc1ccc(C2=NN3[C@H](c4ccccc4Cl)Oc4ccc(Br)cc4[C@H]3C2)cc1 100720589 IKNGCLVDSDMZOW-IRLDBZIGSA-N 457.730 6.484 0 50 JKAA O=C(NC[C@H](c1cccc(C(F)(F)F)c1)N1CCCC1)c1cc(=O)c2cc(Cl)ccc2o1 238899373 GBDUPSDITBFKLW-GOSISDBHSA-N 464.871 5.032 0 50 JKAA CC(=O)OC1=C2[C@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]2(C)C1 257348303 DEALIEIDILAQAK-NDCSWHESSA-N 498.748 7.872 0 50 JKAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCc1cn(C(C)C)c2ccccc12 409415069 SIFSPXAXQVTBNU-AZGAKELHSA-N 453.671 5.284 0 50 JKAA biogenic CC[C@@H](C(=O)Nc1ccc(OC)c(C(=O)c2ccccc2)c1)c1ccc(Br)cc1 1875335626 AEFAGSVTXYWSLA-HXUWFJFHSA-N 452.348 5.821 0 50 JKAA O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(Cl)cc1)N1CCc2c(cccc2C(F)(F)F)C1 1875347924 YQOFHGZRMGSNKN-RTFZILSDSA-N 490.953 5.717 0 50 JKAA CC(C)CNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 681662 JLYKZZQUGSHSPX-OLZOCXBDSA-N 479.728 5.345 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)Nc1ccccc1Cl 1162972 YHQWVOVCCUPEGO-UHFFFAOYSA-N 485.831 5.065 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cncc(Br)c1 1181275 KFXJYBQWBMSMTJ-UHFFFAOYSA-N 487.766 5.433 0 50 JKAA CCOCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 1770197 CPBTUUDURZVKDD-INIZCTEOSA-N 494.462 5.568 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)c(OC)c1 2754516 IBXYBJATNOYQNL-UHFFFAOYSA-N 452.432 6.190 0 50 JKAA Cc1ccc(C)c(-c2cc(C(=O)Nc3cc(C(C)(C)C)on3)c3cc(Br)ccc3n2)c1 2772847 RNWARBDQTASTOP-UHFFFAOYSA-N 478.390 6.819 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 2819254 YYDHANPCTZKABR-UHFFFAOYSA-N 467.750 6.579 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1 2852827 BOOPWIMBCOXKFW-UHFFFAOYSA-N 464.978 5.636 0 50 JKAA O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 2853752 QSXAJKABTGPQEM-UHFFFAOYSA-N 496.941 5.022 0 50 JKAA O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc(Oc3ccccc3)c2)N1Cc1ccc(F)cc1 2861864 NZWNQGLBKJCIKH-MHZLTWQESA-N 477.491 6.470 0 50 JKAA CCOc1cc([C@H]2CC(=O)Nc3ccc4ccccc4c32)cc(I)c1OCC 2884456 BEORYOYBTZRNAL-QGZVFWFLSA-N 487.337 5.716 0 50 JKAA CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 2886233 YNQGNJJXGJGQNP-UHFFFAOYSA-N 456.951 5.213 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl 3051818 YMFVBHKCBOLLNN-AWEZNQCLSA-N 471.624 5.406 0 50 JKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3cc(CC(C)C)on3)CC2)c1 12054073 VDWJZIAPILARLP-UHFFFAOYSA-N 481.600 5.720 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)c3cc4ccccc4n3C)CC2)N(C)Cc2ccccn2)c1 12135879 ADQRQTQVQQKDNH-GDLZYMKVSA-N 496.655 5.177 0 50 JKAA COc1ccc(CN2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)c(OC)c1 12159979 OUWBDGBVSMBNOZ-UHFFFAOYSA-N 456.542 5.322 0 50 JKAA COCc1c(C(=O)N(C)[C@@H](C)c2cccs2)c(=O)cc(C)n1CCc1ccccc1Cl 12160008 WVPXQFFKUFIEGT-KRWDZBQOSA-N 459.011 5.094 0 50 JKAA COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)[C@@H](C)Oc1ccccc1 12380759 GUFZEEGOHZCGLZ-CQSZACIVSA-N 459.329 5.660 0 50 JKAA O=C(c1ccc(-n2cccn2)cc1)N(Cc1ccc(OCCc2ccccn2)cc1)C1CCCC1 14979820 KYIGGDJNZUCBOJ-UHFFFAOYSA-N 466.585 5.474 0 50 JKAA COc1ccc(OC)c2nc(N3CCOCC3)c(CN[C@@H](C)c3cccc4ccccc34)cc12 15004600 FEQGBPDYZWZGQO-IBGZPJMESA-N 457.574 5.093 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(OC)c3ccccc13)CC2 16672194 UNLVOCZREAEBED-LJAQVGFWSA-N 474.000 6.667 0 50 JKAA COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(C)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 17265451 SYTRKLHLMAFOPT-RCZVLFRGSA-N 477.358 5.519 0 50 JKAA COc1ccccc1OCCOc1ccc(Cl)cc1C=NNC(=S)Nc1ccccc1 22130557 YWUQWVZBFMGZBW-UHFFFAOYSA-N 455.967 5.127 0 50 JKAA Cc1ccccc1[C@H](C)c1noc(C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)n1 238882045 BZSXNDHCCFKOEQ-HNNXBMFYSA-N 480.417 5.405 0 50 JKAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 239297244 DUGZYNAJVLVDKS-ZJSXRUAMSA-N 454.599 5.357 0 50 JKAA Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(Cl)cc2)[C@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)c1 245241757 OIABOPRIYUXOBS-FIVLCTCKSA-N 497.085 6.163 0 50 JKAA CSc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1 253401281 FMOLJAPKVSTRIH-QGZVFWFLSA-N 464.926 5.982 0 50 JKAA biogenic CCO[C@@H](C)c1nc(CSc2nnc(-c3cccs3)n2CC)n(-c2ccc(C)cc2C)n1 1875348527 UOGBJZRWHUMLON-KRWDZBQOSA-N 468.652 5.614 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 636798 LZVKZOVGIKUNAW-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA O=C(c1cc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2n1)N1CCCCCC1 845200 FHZLMVBPLCIKJI-UHFFFAOYSA-N 467.289 5.194 0 50 JKAA O=C(NCc1ccccc1)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 867035 JJHPSTVVFGLXMB-JKSUJKDBSA-N 469.294 5.780 0 50 JKAA C[C@H](O)c1cccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)c1 999029 CTQREKOBNCIRTE-XEGUGMAKSA-N 470.904 5.564 0 50 JKAA CCOc1cc(C(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)cc(OCC)c1OCC 1066954 VXIDCLFVGZKJBE-UHFFFAOYSA-N 460.530 5.621 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccccc2Br)cc1OC 1150347 BBRXUPDHQAADQR-UHFFFAOYSA-N 478.346 5.571 0 50 JKAA COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)c1 2081528 GPRXSLHOAIYPDI-UHFFFAOYSA-N 453.325 6.478 0 50 JKAA C[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)o1)C(=O)NC(c1ccccc1)c1ccccc1 2181404 QOVXZKVDJZRVOH-HNNXBMFYSA-N 484.408 6.430 0 50 JKAA Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)N(c2ccccc2)C(C)C)c(C)c1 2507676 AQAJRINSYSGMOV-UHFFFAOYSA-N 486.641 5.997 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2cccc3ccccc23)sc(C)c1-c1ccc(CCC)cc1 2767317 NERJGPKGHMKPMJ-UHFFFAOYSA-N 471.622 7.648 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 2880185 XRKJEIJLGYTGFB-UHFFFAOYSA-N 455.297 6.253 0 50 JKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc(I)ccc1Cl 2993129 PWAGJWDXXSOLHY-UHFFFAOYSA-N 484.120 6.643 0 50 JKAA Cc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1 3877588 DRTKTDQTTOPSAQ-UHFFFAOYSA-N 462.634 5.975 0 50 JKAA biogenic CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)ccc1O 8452793 YBVSXUAUOWUVJR-HSZRJFAPSA-N 492.988 6.092 0 50 JKAA CCN(CC)C(=O)[C@@H]1CCCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C)c2)C1 8583025 KXSIXHMOZBWTNN-HSZRJFAPSA-N 467.617 5.481 0 50 JKAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3ccc(Oc4ccccc4)o3)C2)c1 11871723 GXMVFWKTQFOPSM-JOCHJYFZSA-N 453.542 6.166 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc(F)c2)CC1 11997021 YCVDOJOJAFQQMB-NDEPHWFRSA-N 457.593 5.349 0 50 JKAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2cc3ccccc3s2)CC1 12034863 QLHHCAIIPSFUGQ-AREMUKBSSA-N 472.658 5.230 0 50 JKAA COc1ccc(-c2nc3cc(Cl)ccc3cc2CN(C[C@@H]2CCCO2)C(=O)c2cncs2)cc1 12037605 BJBRBMGRZFSSRR-QFIPXVFZSA-N 494.016 5.842 0 50 JKAA FC(F)(F)c1ccc2c(c1)nc([C@H]1CCCO1)n2C1CCN(Cc2ccc3c(c2)OCO3)CC1 12151325 OMJVEUMVQHNHCW-JOCHJYFZSA-N 473.495 5.472 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 12278570 OJIJVZNAHBBYJQ-MUUNZHRXSA-N 497.668 5.214 0 50 JKAA COc1ccc(/C=C/CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccco3)C3CC3)CC2)cc1 14989142 NPMXZSBPOJFQIT-BEPDLPRFSA-N 484.640 5.930 0 50 JKAA COc1ccc([C@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c2ccccc12 15015473 IHSOSXJCNUTCEA-FQEVSTJZSA-N 481.375 5.688 0 50 JKAA COc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Br)cc2)cc1 15837584 IAFGUTYMMSUXLX-UHFFFAOYSA-N 480.387 5.680 0 50 JKAA Cc1ccc2c(c1)CCCN2C(=O)c1cc(C)nn1-c1nc(-c2ccc(Cl)cc2Cl)cs1 20607274 ZKOYYRUWRLMQCI-UHFFFAOYSA-N 483.424 6.512 0 50 JKAA COc1c(Cl)cc(Cl)cc1[C@H](Nc1cccc(C(F)(F)F)c1)[P@@]1(=O)OCC[C@@H](C)O1 22130697 MLQRCKFCAURSPP-DLWNRXCYSA-N 484.238 7.150 0 50 JKAA C=CC(=O)NCc1ccc(C(=O)Nc2nc(-c3cc(C)n(CCc4ccccc4)c3C)cs2)cc1 195709454 NBMMSRLILNNRKF-UHFFFAOYSA-N 484.625 5.526 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(C)CC[C@]23C)C1(C)C 256602952 UMRPOGLIBDXFNK-YHOOXGGYSA-N 468.766 8.740 0 50 JKAA biogenic,in-vitro O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 299799863 UNYYHXDAWSLOOV-LJAQVGFWSA-N 481.640 5.145 0 50 JKAA COc1cccc2cc([C@H]3CC(c4cccc(Cl)c4)=NN3C(=O)CCCC(=O)O)c(Cl)nc12 328597469 HPAQFCRSNXXXCU-LJQANCHMSA-N 486.355 5.483 0 50 JKAA O=C(O)[C@@H]1CS[C@H](c2ccc(F)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241152 ZRCLKMDFVLVSFF-XZOQPEGZSA-N 467.493 5.415 0 50 JKAA O=C(O)[C@H]1CS[C@H](c2ccccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527910 GUZHZPXRBVDHRG-DHIUTWEWSA-N 465.958 5.790 0 50 JKAA CCOc1ccc([C@H]2C[C@H]2C(=O)Nc2c(C(=O)Nc3ccc(F)cc3)oc3ccccc23)cc1 1775964786 CVAKMKHBAPLOGY-FGZHOGPDSA-N 458.489 5.965 0 50 JKAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)no2)cc1OC 1775977498 ZHIOBMVNEAMIKV-HSZRJFAPSA-N 477.605 5.223 0 50 JKAA COCC[C@H](C)c1nc(-c2cccc(OCc3ccccc3)n2)nn1-c1ccc(F)cc1OC 1875348465 RVKGCCBJUMWFQI-SFHVURJKSA-N 462.525 5.196 0 50 JKAA O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1 1875352554 LFLDBZWZLYQWKL-UHFFFAOYSA-N 475.867 5.050 0 50 JKAA COc1ccc(CN(C(=O)Nc2ncc([C@@H]3CCCCO3)s2)[C@H](C)C2CCC2)c(OC)c1 2325828312 DHLBOAPPEJLTDU-UZLBHIALSA-N 459.612 5.625 0 50 JKAA COc1cc(OC2CC2)ccc1-c1nc(-c2ccc(N3CCCCC3)cc2)nn1C[C@@H]1CCCO1 2325840112 PTCGSUUABTWXHK-DEOSSOPVSA-N 474.605 5.331 0 50 JKAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(C)cc3)ncn2c1C(=O)c1cccc2ccccc12 633279 QKROAWOIAJOQMA-UHFFFAOYSA-N 478.504 5.267 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)cc1Br 670012 YWNITLCDSNIHGU-ZQFKLAOWSA-N 458.355 5.328 0 50 JKAA CCN(CC)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 1003116 BMVKLPHQYXEMOT-UHFFFAOYSA-N 465.504 5.441 0 50 JKAA Cc1noc(-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)c1Oc1ccc(F)cc1 1079569 WFXKBUHARAZOIO-UHFFFAOYSA-N 457.461 6.052 0 50 JKAA COc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)cc1 1139762 BOQAIXWJCKCHEG-UHFFFAOYSA-N 465.509 5.452 0 50 JKAA CC(C)Oc1ccc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 1827658 DBTGCHOIUAQEOV-AREMUKBSSA-N 455.583 6.101 0 50 JKAA COCCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccc(Cl)cc3)cc12 1833697 JRUZMBDDCBJRJN-UHFFFAOYSA-N 481.726 5.222 0 50 JKAA biogenic CCOc1cc(Br)c(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 2165076 ASTJBLZGHFHUIE-MFOYZWKCSA-N 468.756 5.751 0 50 JKAA COc1ccc(-n2c(SCc3cccc4ccccc34)nc3sc4c(c3c2=O)CCCC4)cc1 2259613 PAOXYIJYDUJZAU-UHFFFAOYSA-N 484.646 6.780 0 50 JKAA Cc1ccccc1NC(=O)CSc1nnc(CNc2cccc(Cl)c2C)n1-c1ccccc1 2507704 OJQOPESLOBRPTP-UHFFFAOYSA-N 478.021 5.880 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)c(C)s3)c3ccccc3n2)o1 2743853 JFOUBGNTZGYZIO-UHFFFAOYSA-N 494.403 7.794 0 50 JKAA O=C(Nc1cccc(Br)c1)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 2834713 CHYAIWUIQQQUJQ-UHFFFAOYSA-N 495.380 7.370 0 50 JKAA COc1ccccc1-n1c(SCc2ccccc2)nc2ccc(Br)cc2c1=O 2866284 KZYITKPUFDHAEB-UHFFFAOYSA-N 453.361 5.449 0 50 JKAA O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1CCC1=CCCCC1)Nc1ccc(F)cc1 2887771 FWERPZOTOJTDOX-QFIPXVFZSA-N 453.489 5.021 0 50 JKAA O=C(c1ccc(I)cc1)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1 2887888 PXLBCIILRWFLTJ-UHFFFAOYSA-N 487.341 5.316 0 50 JKAA O=C(Nc1nccs1)c1cc(NC(=O)c2cccs2)cc(NC(=O)c2cccs2)c1 2979924 GQNSDFGMWUIHHB-UHFFFAOYSA-N 454.558 5.023 0 50 JKAA O=C(NC1CCC(NC(=O)c2ccc(Cl)c(Cl)c2)CC1)c1ccc(Cl)c(Cl)c1 3028386 SVUTZGXMWUQSRF-UHFFFAOYSA-N 460.188 5.771 0 50 JKAA CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 4195924 PRYHPKPOJNEBRA-UHFFFAOYSA-N 490.503 5.686 0 50 JKAA O=c1/c(=C/c2ccccc2OCc2c(Cl)cccc2Cl)sc2nc3ccccc3n12 8426272 DYZTYWIFJSRTCM-MTJSOVHGSA-N 453.350 5.343 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3cccs3)ccc2c1NC(=O)COc1ccccc1 14993985 GHPTVLGNPSYOPD-INIZCTEOSA-N 495.626 5.355 0 50 JKAA COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN([C@H](C)Cc3cccnc3)C2)n1 39359777 VAQBGEGJRFDOAQ-OFNKIYASSA-N 478.662 5.096 0 50 JKAA Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@H]3C2=O)c(C)c1 239432747 WHEUFGRVKOTSBF-BIYCFNCWSA-N 462.549 5.816 0 50 JKAA CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(c3cccc(Cl)c3)C[C@H]12 248031518 PNLMRLOKUZEJAQ-XTEPFMGCSA-N 471.004 5.309 0 50 JKAA CCCO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)/C=C/[C@H](CC)C(C)C)CC[C@H]32)C1 253620531 KIPSMTPEMGYLOP-NEASUIFCSA-N 454.783 9.235 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@]6(CC[C@@H](C)CN6C(C)=O)[C@@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 254410028 CUIHFVBXGFUGAP-PMOKRSCYSA-N 497.720 6.117 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc(SC)cc3)CC2)N(C)Cc2ccccn2)c1 299772246 TVQQFYRHYKCCLU-NDEPHWFRSA-N 489.685 5.408 0 50 JKAA Cc1sc2nc(CS[C@H](C)C(=O)NCc3ccccc3CN3CCC[C@H](C)C3)nc(O)c2c1C 481660878 RSRUNRFFGKWDKA-QFBILLFUSA-N 498.718 5.184 0 50 JKAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@H]2[C@H]3CCC[C@H]2C2=C(CCCC2)C3)cc1 824692087 GYCVFYFRIJLKEB-XAXKJMDRSA-N 487.596 6.088 0 50 JKAA biogenic CC(C)(C)c1nsc(N2CC[C@@H](NC(=O)CC34CC5CC(CC(C5)C3)C4)C23CCCC3)n1 1875337119 UFKNGRFPPNMVDR-BHVBSVRVSA-N 456.700 5.450 0 50 JKAA COc1cc(F)ccc1Nc1cc(NCc2c(-c3ccc(F)cc3)nc3ccc(F)cn23)ncn1 1875342241 GFLFUBSMZXTWGT-UHFFFAOYSA-N 476.462 5.573 0 50 JKAA COc1ccc(CN=c2[nH]nc(SCc3nc4c(F)cccc4n3-c3ccccc3)s2)cc1 1875342444 RJOWMWQNWVIFOE-UHFFFAOYSA-N 477.590 5.351 0 50 JKAA C[C@H](c1ccc(Br)cc1)n1nnnc1N1CCC[C@@H](CCCc2ccccc2)C1 2325841624 BOJFFURJWIZRBG-UYAOXDASSA-N 454.416 5.284 0 50 JKAA O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCCCC1 681676 RPOYHWLEVNVGSV-KGLIPLIRSA-N 491.739 5.585 0 50 JKAA COc1cc(-c2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2C)cc(OC)c1OC 702412 PECSUAHSTGRHIE-UHFFFAOYSA-N 475.570 5.150 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cc(Cl)ccc1Cl 1064480 GQKCAHKGCYICFC-UHFFFAOYSA-N 460.386 5.270 0 50 JKAA O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2)c1ccc(Cl)cc1Cl 1103696 MLDDBVHAKFHWPP-ZDUSSCGKSA-N 453.391 5.095 0 50 JKAA C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1122236 GPTYXLYQLWGMKI-INIZCTEOSA-N 478.492 5.291 0 50 JKAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1 1150704 ZGGVBELFEFQMFH-UHFFFAOYSA-N 481.426 5.833 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cncc(Br)c4)c3)nc2c1 1183049 SEWRFPJZUQOURA-UHFFFAOYSA-N 481.375 5.396 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)S(C)(=O)=O)cc1C 1215091 RKORLFBANKAWBA-UHFFFAOYSA-N 456.995 5.484 0 50 JKAA Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1 1515431 FVNWOBKNKODXQT-UHFFFAOYSA-N 469.364 5.245 0 50 JKAA COc1ccc2c(c1)N(C(=O)c1ccc(C(C)(C)C)cc1)C(C)(C)c1ssc(=S)c1-2 1903291 JDSYVSXAQYEGGN-UHFFFAOYSA-N 455.670 7.408 0 50 JKAA COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3cc(C)cc(C)c3o2)c1 2212526 WGVVBSJIRPATGO-UHFFFAOYSA-N 461.543 5.261 0 50 JKAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1ccccc1Cl 2246908 KSMMVGDQKVNGEL-DHIUTWEWSA-N 465.315 5.937 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)sc(C(C)=O)c1C 2794967 NBOMKEAFKSTIGX-UHFFFAOYSA-N 464.568 5.965 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)cc2C(C)C)nnc1-c1ccccc1C 2840531 FEQWXZDASSZCTE-UHFFFAOYSA-N 473.440 5.890 0 50 JKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 2850343 GVFHUCBBNAKFAY-CYBMUJFWSA-N 457.313 6.216 0 50 JKAA COc1ccc(-c2ccc3c(N)c(C(=O)Nc4nc5ccccc5s4)sc3n2)cc1OC 2863340 GZBFMCLIRPEYKB-UHFFFAOYSA-N 462.556 5.425 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 2936728 SBRRSTAQFFVEOM-UHFFFAOYSA-N 455.333 5.449 0 50 JKAA COc1cccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)c1OCc1ccc(Br)cc1 2960683 MMLCAMAQYVGEKG-KGENOOAVSA-N 478.342 5.690 0 50 JKAA CCOc1cc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)cc(OCC)c1OCC 2965567 IURAEGXCCSKTPX-UHFFFAOYSA-N 488.584 6.868 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 2982539 MMQRELMRFDISBJ-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1cccc(Br)c1 3053075 PSEPATTZRKXKEU-AWEZNQCLSA-N 499.620 5.001 0 50 JKAA Cc1oc(-c2cccs2)nc1CN1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 11873355 PZSPKAHQKPDSKH-UHFFFAOYSA-N 450.526 5.548 0 50 JKAA COc1cccc(C[C@@H](C2CCN(Cc3ccc(F)cc3F)CC2)N(C)C(=O)c2ccco2)c1 12051002 VMQCRFIHZUVZAP-VWLOTQADSA-N 468.544 5.162 0 50 JKAA CC(=O)Oc1ccc(/C=C/c2ccc3cccc(OCc4ccccc4Cl)c3n2)cc1OC(C)=O 12380021 JATZJSLVOBSFRW-JLHYYAGUSA-N 487.939 6.488 0 50 JKAA O=C(CC12CC3CC(C1)CC(CC(=O)Nc1ccc(F)cc1F)(C3)C2)Nc1ccc(F)cc1F 16134300 SBMJEFLGRVVBLS-UHFFFAOYSA-N 474.498 6.187 0 50 JKAA CCCCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(C)cn2)c1 16361234 VFFFCYGMXJBMRP-DEOSSOPVSA-N 474.944 6.079 0 50 JKAA Cc1ccc(-c2csc(NC(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)c2C(=O)OC(C)C)c(C)c1 20357098 KHNBKIUYAQHJAV-SFTDATJTSA-N 468.018 6.993 0 50 JKAA CN(Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1)Cc1cccs1 55325726 DLGXMNQTIRFRSE-ZHACJKMWSA-N 464.606 5.602 0 50 JKAA C[C@@H](C[C@H](C)CC1(C)c2ccccc2-c2ccccc21)CC1(C)c2ccccc2-c2ccccc21 71782715 LEBUIFYYDUCTEL-DQEYMECFSA-N 456.673 9.402 0 50 JKAA O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 101407296 IKVVNVZYSFCTFY-XATIAHKXSA-N 469.540 6.829 0 50 JKAA O=C(c1ccccc1)[C@H]1[C@@H]2C=CC=CN2[C@@H](C(=O)NCCc2ccccc2)[C@H]1c1ccc(Cl)cc1 226872348 UXDMYZYPIWJCGG-LAJGZZDBSA-N 483.011 5.418 0 50 JKAA O=C(NCc1cccnc1)c1c(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)sc2c1CCCC2 1775977748 WDVGMNFWRRQSHV-VQTJNVASSA-N 466.006 5.348 0 50 JKAA COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(-c3ccccc3)cc2)c(Cl)c1Cl 2325817093 DMEUPCZESFSWGO-UHFFFAOYSA-N 484.404 7.137 0 50 JKAA Cc1cccc(C(=O)Nc2ccccc2C(=O)N[C@H]2CCN(c3ccc(Cl)cc3F)C2)c1 2325827470 HGBJUOQSYHCGBR-IBGZPJMESA-N 451.929 5.049 0 50 JKAA Cc1ccc(N2C(=O)C[C@@H](N(C(=O)c3ccccc3Br)c3ccc(C)cc3)C2=O)cc1 956466 RCKLVCPXAMYIHO-JOCHJYFZSA-N 477.358 5.045 0 50 JKAA COc1cc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc(OC)c1OC 1143477 WRWHTSSFOUIXLX-UHFFFAOYSA-N 452.894 5.735 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 1176976 UIQYHCRYPADPTD-UHFFFAOYSA-N 497.831 5.785 0 50 JKAA CC1=C(C(=O)OCc2ccccc2)C(c2ccc(O)cc2)C(C(=O)OCc2ccccc2)=C(C)N1 1191451 AYUVJQFYWNTUNE-UHFFFAOYSA-N 469.537 5.114 0 50 JKAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 1232128 OBQNVLQXWNSXDD-OAHLLOKOSA-N 451.206 5.061 0 50 JKAA COCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(Cl)cc3)o2)sc2c1CCCC2 2085409 VVZWGKVOILRJAT-UHFFFAOYSA-N 489.977 5.508 0 50 JKAA CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 2136963 MGFCZWFHEWYEFJ-UHFFFAOYSA-N 493.412 5.616 0 50 JKAA S=C(Nc1ccccc1)c1c(-c2ccccc2)c2c3n(c(COc4ccccc4)nn13)CCCC2 2192673 SHPKQHZRYCCSBX-UHFFFAOYSA-N 478.621 6.506 0 50 JKAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1cccc2ccccc12 2318326 OFNMVAOVAZWWQZ-UHFFFAOYSA-N 477.585 7.664 0 50 JKAA Cc1c(NC(=S)NC(=O)c2oc3ccccc3c2C)cccc1-c1nc2cc(Cl)ccc2o1 2351886 ZACCTRKOFRNMMJ-UHFFFAOYSA-N 475.957 6.638 0 50 JKAA O=C(Nc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1)c1cc(Cl)ccc1Cl 2757033 VCLHHRGZKNUOAQ-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA in-vitro Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccccc2)c1 2837094 MRAXAVUNADWFSY-UHFFFAOYSA-N 452.942 5.766 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)c(C)c2)cc1 2838421 TVHYXNZKCVWJGR-UHFFFAOYSA-N 458.587 5.214 0 50 JKAA CC(=O)N[C@@H](c1ccccc1Cl)c1c(OC(=O)COc2ccccc2)ccc2ccccc12 2870006 CRNUNGWRVCHVGP-MHZLTWQESA-N 459.929 5.703 0 50 JKAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OCc1cccc2ccccc12 2985146 RQEDYZOWTRHTBN-IWIPYMOSSA-N 469.924 6.425 0 50 JKAA O=C(NCc1ccco1)c1ccc(Cn2c(SCc3ccccc3F)nc3cccnc32)cc1 8591227 NHDKLQDVVTTWMG-UHFFFAOYSA-N 472.545 5.434 0 50 JKAA CCc1ccc(NC(=O)c2sc(-n3nc(C)c(Cc4ccc(OC)cc4)c3C)nc2C)cc1 8673618 OSVJBJOJHWRCCA-UHFFFAOYSA-N 460.603 5.668 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccc2ccccc12 9846242 CKVAIAGFRFNCIS-UHFFFAOYSA-N 457.942 6.428 0 50 JKAA COC(=O)c1sc2nc(CN3CCC[C@@H](C)C3)ccc2c1NC(=O)c1ccccc1Cl 12242950 CDSBIUDMFPPPGC-CQSZACIVSA-N 457.983 5.221 0 50 JKAA Cc1ccc(N2C(=O)c3ccccc3N[C@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 12447782 HLKQJDAXGSTKME-LJAQVGFWSA-N 463.512 5.606 0 50 JKAA Cc1ccn(CCC(=O)N2CCOc3c(cc(-c4cccs4)cc3O[C@@H]3CCc4ccccc43)C2)n1 19228381 ITBDBKQMWVMQKQ-RUZDIDTESA-N 499.636 5.798 0 50 JKAA O[C@H](CN1CCN(C/C=C/c2ccccc2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 19313137 UAAIAELDYVRREY-PTGVWUEVSA-N 494.466 5.793 0 50 JKAA COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2cccc3ccccc23)cc1 19329509 URMIKQOAHJLYBV-UHFFFAOYSA-N 452.598 6.264 0 50 JKAA CC(C)N1CCc2c(sc3nc(SCc4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)C1 19707800 BSZKNSIFOUMRCY-UHFFFAOYSA-N 482.074 6.159 0 50 JKAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 19800008 NAAWAEIMVWLTIC-ZDUSSCGKSA-N 475.667 5.128 0 50 JKAA CCc1ccc(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3cccc(Cl)c3n2)cc1 20212803 GCLDBJLZRIQJJM-UHFFFAOYSA-N 484.043 6.512 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1 20214376 DQAOXBUHSNEZLA-HZPDHXFCSA-N 481.836 6.260 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCc1cc(F)ccc1F)CC3 20352166 UONFQIYLUFEQDK-HXUWFJFHSA-N 465.569 5.016 0 50 JKAA O=C(Nc1ccc(Br)cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20363030 BIIBWSCXWAGMKL-UHFFFAOYSA-N 484.825 6.042 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)c(C)c3)nc21 20603375 HGWBNZUPZDCCNI-UHFFFAOYSA-N 471.504 6.145 0 50 JKAA CC1CCN([C@@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1 95560497 ONYWALXTZFPKAS-WINIVTDRSA-N 499.548 7.521 0 50 JKAA in-vitro O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc3cc(O)ccc3c2Oc2c1ccc1cc(O)ccc21 101257756 QEVREJJYFZVPDX-UHFFFAOYSA-N 476.440 5.670 0 50 JKAA Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@@H]4[C@]5(C)CCC[C@](C)(C(=O)O)[C@H]5CC[C@@]34C=C2C(C)C)c1 239347304 MRRXYEYSIFOGFP-IYHARLETSA-N 489.656 6.010 0 50 JKAA biogenic CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1 245238562 UOMVYJAYYHWFEK-VAOGHPRRSA-N 466.581 6.412 0 50 JKAA COC(=O)[C@]1(O)C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1(C)C 257349299 NCUBJGUKZKTGRU-IISIEDQPSA-N 458.727 7.178 0 50 JKAA O=C(O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@]12CCCCCC2(F)F 1857779523 FTRGVLUKDPZJOP-RDGATRHJSA-N 455.501 5.538 0 50 JKAA O[C@@H](COc1ccc(F)cc1)COc1ccc(Sc2ccnc3cc(Cl)ccc23)cc1 1875309645 HEZLFDBUQKHDFE-SFHVURJKSA-N 455.938 5.997 0 50 JKAA C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N[C@H]1Cc2ccccc2N(C(=O)OC(C)(C)C)C1 1875352060 RQLCZYBCZOQYDX-RLWLMLJZSA-N 485.628 5.950 0 50 JKAA CCOC(=O)c1sc([S@](=O)Cc2ccccc2)c2c1C[C@@H](c1ccc(OC)cc1)CC2=O 2080317985 QNCASOJPIKWSHP-ZUQCGGBESA-N 468.596 5.154 0 50 JKAA COC[C@H](C)Oc1ccc(Cl)cc1NC(=O)N[C@H](C(=O)OC(C)(C)C)c1cccc(C)c1 2325824425 AMKOOHMIIQWKKY-KKSFZXQISA-N 462.974 5.267 0 50 JKAA O=C1[C@H](N[C@H](c2cc(F)c(Br)cc2F)C2CC2)CCCN1c1ccc(F)cc1F 2325827703 NVHVZWBADNUEOF-QUCCMNQESA-N 471.292 5.242 0 50 JKAA COC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C(=O)Nc2ccccc2)c1C 676255 ZGVIRFWZXAFEGO-UHFFFAOYSA-N 475.526 5.311 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 682010 SJKFBDWWDXGBGV-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA O=C(Nc1cc2c(cc1C(=O)c1ccc(Br)cc1)OCCO2)c1ccccc1Cl 999062 FLCWFJVWUNGFAQ-UHFFFAOYSA-N 472.722 5.357 0 50 JKAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@@H](C)Oc1ccccc1 1108423 YTQOCOXOELPVBZ-CQSZACIVSA-N 450.486 5.188 0 50 JKAA C[C@H]1C[C@@H](N(C(=O)c2ccc(Cl)cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 1179742 KGYWRBHKJVRKEV-UQBPGWFLSA-N 470.956 6.760 0 50 JKAA CCOc1ccc(-c2c(C)sc3ncn([C@H](C)C(=O)OCc4ccccc4Cl)c(=O)c23)cc1 1892834 JGHGAYSNQGAEEH-OAHLLOKOSA-N 482.989 5.790 0 50 JKAA O=C(Nc1ccccc1)N(CCN(C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1 1895047 HQEVHQBGBFAZTA-UHFFFAOYSA-N 450.542 6.464 0 50 JKAA O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccccc1Cl 2226655 CDYCHKDBNVLCPV-UHFFFAOYSA-N 474.685 6.005 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2262836 QTNXAMNTRHPISY-UHFFFAOYSA-N 496.057 6.019 0 50 JKAA O=C(Nc1ccccc1)[C@@H](C(=O)c1ccccc1)[C@@H](SCc1ccccc1)c1ccccc1Cl 2896788 GCVZSJSXLWJFIB-XCZPVHLTSA-N 486.036 7.452 0 50 JKAA COc1ccc(Cl)cc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3F)nc2O1 2977375 RPGUKFJDBVUOGC-QFIPXVFZSA-N 480.952 6.135 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2cc(C)ccc2C)cc1 2978753 DCFDPLWFSLROJS-UHFFFAOYSA-N 476.520 5.465 0 50 JKAA COCCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@H]1c1cccc(Oc2ccccc2)c1 8845338 LKFUEUGKBULPML-MUUNZHRXSA-N 483.568 5.773 0 50 JKAA COc1ccc(CN(CC[C@@H](c2ccc(F)cc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 10013442 JNSKNTVOPPTVCX-BVAGGSTKSA-N 479.592 6.449 0 50 JKAA C[C@H](NC(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)c1cccs1 14881973 RZTWIXAAFLYXEA-IBGZPJMESA-N 492.666 5.718 0 50 JKAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN([C@@H](C)CCc2c[nH]c3ccccc23)CC1 14989735 XABFNTDFEFFLKN-RBTNQOKQSA-N 479.640 5.056 0 50 JKAA COCc1ccc(C(=O)N2CCC(n3c(-c4ccc(OC)c(OC)c4)nc4cc(F)ccc43)CC2)o1 15002516 XAHXWOAPNITOPD-UHFFFAOYSA-N 493.535 5.076 0 50 JKAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)F)c12 20604142 OQMOLCUABVUVDW-UHFFFAOYSA-N 452.719 7.353 0 50 JKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)cc1 20615952 UWERJLWXJRUZCC-UHFFFAOYSA-N 499.398 6.291 0 50 JKAA CC(C)(C)c1cc(-c2nnc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)o2)cc(C(C)(C)C)c1 23634310 PJWJYZCMSVSDCR-UHFFFAOYSA-N 474.626 6.831 0 50 JKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)CCC3=O)CC[C@@H]12 25758699 CJHWFIUASFBCKN-ZRJUGLEFSA-N 466.666 5.219 0 50 JKAA in-vitro Cc1ccccc1CSc1nnc(CN(C)Cc2cccc3cccnc23)n1C[C@@H]1CCCO1 55133195 DWXCARUUYLEYIP-DEOSSOPVSA-N 473.646 5.238 0 50 JKAA COc1ccc(CN(Cc2ccncc2)C(=O)c2cccc(N3CCCC3=O)c2)cc1OC1CCCC1 82039671 UHSKYQSQQNHJSC-UHFFFAOYSA-N 499.611 5.381 0 50 JKAA c1cc2c3c4c1=c1ccc5c6c1c4c1c4c3c3c=2ccc2c3c3c7c=2ccc2c7c7c8c=2ccc=5c8c6c1c7c34 95068056 SBYMPPVIXIJQGA-UHFFFAOYSA-N 490.520 9.534 0 50 JKAA COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1 95616569 FCNQMDSJHADDFT-WNSKOXEYSA-N 487.453 5.360 0 50 JKAA investigational CCC(CC)COC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1 210521385 CSURKLFFMMBEFL-ZYSBOAIWSA-N 450.428 5.118 0 50 JKAA Clc1ccc2c(-c3ccccc3)nc(N3N=C(c4ccco4)C[C@@H]3c3cccs3)nc2c1 225515025 PUBAWSPJQYYKJW-OAQYLSRUSA-N 456.958 6.960 0 50 JKAA CC1(C)CC(=O)C2(Cc3ccc(Br)cc3N3CC[C@H](Cc4ccccc4)C[C@H]32)C(=O)C1 229988481 GLRAOORMWGXIJK-XXBNENTESA-N 480.446 5.778 0 50 JKAA CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@H]2c2cccnc2)CC1 248271409 ZPPHPPJOQLPAMP-DROSFRCNSA-N 461.650 5.325 0 50 JKAA biogenic COc1ccc(NC(=O)[C@H](OC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 328592330 CRXADJPKGRDTFQ-HHHXNRCGSA-N 451.522 5.750 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](Cc4nccs4)C3)c12 1875317545 BXUNZYCRIYWOLQ-AWEZNQCLSA-N 472.492 5.378 0 50 JKAA COc1ccc(-n2nc(COc3ccc(C(C)(C)C)cc3)nc2CCOCC(F)(F)F)cc1 1875348536 USEPDBBWHHJDJI-UHFFFAOYSA-N 463.500 5.274 0 50 JKAA C[C@@H]1CN(C(=O)c2cc(C(F)F)cs2)CC[C@H]1N(C)C(=O)c1cc2ccc(Cl)cc2c(O)n1 2325876064 JRROMKXODPZLPI-KZULUSFZSA-N 493.963 5.216 0 50 JKAA COc1ccc(OC)c(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1 997073 KKWNZJAHJIIYAM-UHFFFAOYSA-N 463.331 5.934 0 50 JKAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)c1 1093059 SGXQALSRXDZSBE-UHFFFAOYSA-N 461.008 5.488 0 50 JKAA O=C(Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1)c1cccs1 1102757 HDJIKSKBDQFLBW-HDLCADABSA-N 477.541 5.364 0 50 JKAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2)ccc1OCc1ccccc1 1127052 NDFVLGXKYRIEFB-XMMPIXPASA-N 494.016 5.359 0 50 JKAA COc1cc(Br)c(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1OC 1146535 NWPKZKSZVCWVKF-PXNMLYILSA-N 454.729 5.361 0 50 JKAA CCOCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)coc2c1 1775183 GXHBBUWNPWYJDL-INIZCTEOSA-N 460.910 5.203 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccc(Cl)cc1 2070059 DMJOXAKZRNDZMS-UHFFFAOYSA-N 467.015 5.954 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc(C)c1-c1ccc(CC(C)C)cc1 2114559 JUPYXHQQYIXRLE-UHFFFAOYSA-N 487.568 6.952 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2cccc(Cl)c2)cc1 2178439 LLBPAAZNLVTWJI-UHFFFAOYSA-N 496.938 5.497 0 50 JKAA CC[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21 2186121 VHUOXERIKQWIJE-IBGZPJMESA-N 469.595 6.206 0 50 JKAA in-vitro O[C@H](CSc1nc2ccccc2s1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 2310649 GTWIFVSZNFOKKO-HNNXBMFYSA-N 459.423 6.864 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cccc(C)c3n2)cc1 2577103 YYWRJSGWTLVBOC-UHFFFAOYSA-N 451.566 6.901 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)n2)s1 2803283 QBMCJFXARFTBOA-UHFFFAOYSA-N 474.455 6.719 0 50 JKAA CCOc1ccc(NC(=O)c2c(-c3ccccc3)csc2NC(=O)Cc2ccccc2)cc1 2867336 HHPJQABBBBSHNE-UHFFFAOYSA-N 456.567 6.247 0 50 JKAA CCn1c(S[C@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1Cl 2885246 XYZNIUNBNQYFFD-GFCCVEGCSA-N 451.379 5.400 0 50 JKAA COc1ccccc1NC(=O)Nc1nnc(-c2ccccc2SCc2ccc(F)cc2)s1 2977465 NUWHMYKQESCIDW-UHFFFAOYSA-N 466.563 6.289 0 50 JKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc(Br)s2)Nc2ccccc2-3)cc1 2977838 JVDCCLLXEXXGNU-FQEVSTJZSA-N 497.443 6.466 0 50 JKAA O=C(COc1ccc2ccccc2c1)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 2978443 MWRWEEJPZIBWFP-UHFFFAOYSA-N 465.336 6.416 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN12 8426671 DWJGTGPJMXPLQF-DYESRHJHSA-N 473.779 5.917 0 50 JKAA Cc1c(CC(=O)NCCc2ccc(Cl)cc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 8612884 SNAGEVPAQVCOSK-UHFFFAOYSA-N 465.977 6.008 0 50 JKAA COc1cccc(/C=C/C2=NN(c3cccc(F)c3)[C@H](c3cccc(OC)c3OC)C2)c1OC 9310768 VKULFBUVTZYEQJ-NSFRLNINSA-N 462.521 5.881 0 50 JKAA CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1ccsc1 11789222 SNBZNICEPUVHAL-RTWAWAEBSA-N 482.700 5.090 0 50 JKAA Cc1ccc(C(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@H]3CCOC3)C2)s1 11998496 HDYIQIOLGJOZOI-FQEVSTJZSA-N 463.599 5.482 0 50 JKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)Cc1ccsc1 12165721 QWFVEKHWBUEJIY-UHFFFAOYSA-N 460.599 5.498 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 12374974 QCCRYBGHQQBKEP-KMEGTRSISA-N 499.002 6.205 0 50 JKAA COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 13776673 VVNRXHLRZKJTDX-WUMKDDEVSA-N 463.405 5.309 0 50 JKAA biogenic,in-vitro COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(OC)c2)CC1 14991322 PMTLZWIJVPSWSX-LJAQVGFWSA-N 491.651 5.201 0 50 JKAA C[C@H](NC(=O)c1ccccc1C(=O)N[C@@H](C)c1cccc2ccccc12)c1cccc2ccccc12 15776942 ZMWFESMAERVXOZ-VXKWHMMOSA-N 472.588 6.975 0 50 JKAA O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc(-c2ccncc2)nc2ccccc12 16392257 AFORAVWHGCHEOI-UHFFFAOYSA-N 466.610 6.473 0 50 JKAA Cc1ccsc1C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(Cl)cc2nc1N(C)C 19146082 QGTQKPAFMFXKEE-UHFFFAOYSA-N 494.016 5.895 0 50 JKAA O=C(Nc1c(Br)cc(Br)cc1C(=O)O)c1ccc(-c2ccccc2)cc1 23549852 KREHFIDVXHPPLU-UHFFFAOYSA-N 475.136 5.829 0 50 JKAA Cc1c(Cl)cccc1NC(=O)NCCCCCCNC(=O)Nc1cccc(Cl)c1C 25691214 HKABMFIADHOKRV-UHFFFAOYSA-N 451.398 6.114 0 50 JKAA COC(=O)[C@H](N[C@@H]1C2=C(CCCC2)C(=O)N1[C@H]1CCCc2ccccc21)c1ccc2ccccc2c1 239231166 VBDOJSQMXKSDKV-NHKHRBQYSA-N 480.608 5.760 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 239672473 BTEXYCIFIMRTSL-APCQJNNOSA-N 455.433 5.268 0 50 JKAA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 334160833 NFGYDYJQTXNUES-XMMPIXPASA-N 481.552 5.019 0 50 JKAA COc1cc(-c2oc3c(c2-c2c(O)oc4ccccc4c2=O)c(=O)oc2ccccc23)ccc1O 888090431 YNPNSBZMJBZIMT-UHFFFAOYSA-N 468.417 5.399 0 50 JKAA COc1cc(Cl)ccc1[C@@H](NC(=O)C1(C(F)(F)F)CC2(CCC2)C1)c1cccc(Cl)c1 1875343891 XSBXAFULZACUIN-IBGZPJMESA-N 472.334 6.720 0 50 JKAA Cc1ccc(COc2ccc(C[C@H](C)NC(=O)N[C@@H]3Cc4n[nH]cc4[C@H](C(F)(F)F)C3)cc2)cc1 1875352173 WHZBYLGJGCGNIZ-KPDCDPCYSA-N 486.538 5.188 0 50 JKAA CN(CCCc1cc(-c2ccc(F)cc2)no1)C(=O)NCc1cc(-c2ccccc2Cl)on1 1875353529 WJJZCQOSZMRXEH-UHFFFAOYSA-N 468.916 5.563 0 50 JKAA CC(C)(C)c1ccc(N(C(=O)c2ccccc2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1875362591 LHYSGKKBYLWACR-HHHXNRCGSA-N 469.629 6.216 0 50 JKAA O=c1c(O)c(-c2ccc(Cl)c(Cl)c2)oc2c3c(ccc12)OCN(Cc1cccc(F)c1)C3 2357002730 YHKREPOFPNSZAL-UHFFFAOYSA-N 472.299 5.964 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4SC)c(Cl)c3N2)cc1 675027 PPEIPNWONOEWKL-DOTOQJQBSA-N 496.942 6.180 0 50 JKAA Cc1cccc(NC(=O)c2cc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)ccc2N2CCCCC2)c1 1123156 ZZXZIHFVLGWKTF-FCHUYYIVSA-N 463.578 5.067 0 50 JKAA CCOc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1 1128157 DUBRPYUXSHVWRE-UHFFFAOYSA-N 476.577 5.321 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1Cl 1128278 NXOMUUGQXBZPPI-UHFFFAOYSA-N 477.992 5.262 0 50 JKAA Cc1cccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(=O)(=O)c2ccccc2)c1 1172599 CNPQBNFXVLYFKK-UHFFFAOYSA-N 486.593 5.408 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4oc5ccccc5c4C)c3)nc2c1 1178073 ICFJTEIFXNKCDF-UHFFFAOYSA-N 469.566 6.601 0 50 JKAA Cc1cccc(Oc2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@@]4(C)C3=O)cc2)c1 1179857 JGDRRSGDMXZKMG-CVSGZUTASA-N 471.556 6.574 0 50 JKAA CC(C)c1ccc(-c2nn(-c3ccccc3)cc2[C@H]2SCC(=O)N2Cc2ccccc2)cc1 1751453 QKPLVGCSQNGGSK-MUUNZHRXSA-N 453.611 6.437 0 50 JKAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2SCC(=O)c2ccc(Cl)cc2)cc1 1902961 WPBFKBASGLMRFU-UHFFFAOYSA-N 483.998 6.111 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nnc2-c2ccc(Cl)cc2)cc1 2074041 QYMAUGJXRUGEIC-UHFFFAOYSA-N 463.006 6.244 0 50 JKAA c1ccc(Sc2nc(Sc3ccccc3)nc(N(c3ccccc3)c3ccccc3)n2)cc1 2190705 CUORERMUNFTROT-UHFFFAOYSA-N 464.619 7.644 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 2377102 HBLSKIFIHXGACC-UHFFFAOYSA-N 463.006 6.189 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2ccccc2C(F)(F)F)c1C 2758028 RHDCDXDSGHPTTN-UHFFFAOYSA-N 482.505 5.818 0 50 JKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 2770395 FUYSMTZNLDJZEK-UHFFFAOYSA-N 481.987 6.307 0 50 JKAA COc1cc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)ccc1OC(F)F 2794056 OUJNRECDIZHTOD-UHFFFAOYSA-N 458.244 6.028 0 50 JKAA Cc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1C 2810687 UZTDIUZCGMKMTN-UHFFFAOYSA-N 491.440 5.482 0 50 JKAA CC(C)C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2818069 MUVUNWTVDPTJAY-QGZVFWFLSA-N 474.171 5.950 0 50 JKAA O=S(=O)(c1ccccc1)c1ccc(COc2ccc(-c3cnc4ccccc4n3)cc2)cc1 2843339 IQFQSKSAYJLTKP-UHFFFAOYSA-N 452.535 5.709 0 50 JKAA CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 2851729 XOJCXKLLDIXHIN-UHFFFAOYSA-N 481.474 6.077 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(Br)c(Cl)c1 2855980 UOAZAESNWWRGMQ-UHFFFAOYSA-N 499.821 6.081 0 50 JKAA CC(C)(C)c1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)cc1 2862855 KGLIFXHAMWWZOY-UHFFFAOYSA-N 456.615 5.640 0 50 JKAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1cccc(I)c1 2865862 QXGGWKNJHJZKBQ-UHFFFAOYSA-N 497.288 5.326 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)NCCCn3cc(Br)cn3)cc(-c3ccncc3)nc12 2867615 CGLGKVBUOYJHGT-UHFFFAOYSA-N 484.785 5.038 0 50 JKAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)n2C)c1 2879804 INYJTKRFGVIZGC-UHFFFAOYSA-N 489.439 5.121 0 50 JKAA CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)ccc1OC(=O)c1ccco1 2982405 LMGHVQVDHKNGIZ-LICLKQGHSA-N 472.280 5.549 0 50 JKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(I)c2)c1 3191552 ACJUBHOEGVAATP-UHFFFAOYSA-N 456.283 5.104 0 50 JKAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccc(Cl)cc2)C4)cs1 12325753 PMESEOCENSKGEG-KDOFPFPSSA-N 485.078 5.175 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 12429164 RABOLEQGBDXTNT-XGYNNQGISA-N 492.973 6.143 0 50 JKAA COc1ccc(-c2csc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)n2)cc1 13477075 DQOYCKHFHYPJAC-XIGIHCPSSA-N 464.546 5.215 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1 13946267 RCAWYBOBBSYOLT-UHFFFAOYSA-N 458.798 5.382 0 50 JKAA Oc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1Br 15016259 ZEUJHWUUSZVNFY-NRFANRHFSA-N 493.386 5.802 0 50 JKAA CCCCOc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccc(C(=O)OC)cc2)cc1 16115889 LTZYCAGZGIFWOD-NCELDCMTSA-N 472.541 5.062 0 50 JKAA O=C(c1cc2cc(F)ccc2[nH]1)N1CCC[C@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 19745938 SKJHWMJOMDXJQF-IBGZPJMESA-N 495.533 5.985 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2ccc(F)cc2)c1C 20294388 YGNJZFCHDGAACE-UHFFFAOYSA-N 494.617 6.011 0 50 JKAA CCCCCC(=O)c1ccc(-c2ccc(OC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 25580720 ODZDSUORVZEEMG-UHFFFAOYSA-N 455.476 7.746 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1 138174760 AIHDAPMXABDLBI-SEIRJHJZSA-N 483.630 5.784 0 50 JKAA COc1cccc2cc([C@@H]3CC(c4cccc(Cl)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 170614140 ZTMFGDBJRHICLO-SFHVURJKSA-N 472.328 5.093 0 50 JKAA CCOC(=O)c1ccc(NC(=O)[C@H](Sc2nnc3c(n2)[nH]c2ccccc23)c2ccccc2)cc1 253471039 KQCUBXVHXKQISE-JOCHJYFZSA-N 483.553 5.155 0 50 JKAA CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C2=CC[C@H]3C[C@H](OC(C)=O)CC[C@]3(C)[C@H]21 257350447 XNLSGHFOVYQUFI-GVAYDPKESA-N 498.748 7.523 0 50 JKAA C[C@@H](CCC(=O)Nc1nccs1)[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 334161712 HCMMGPBPXPIOIX-LFTKWQSKSA-N 474.711 5.489 0 50 JKAA COc1ccc(NC(=O)c2sc3nc(C)c(C(C)=O)c(/C=C/c4ccccc4)c3c2N)cc1 951723493 VQEKDMMITCQWNN-NTEUORMPSA-N 457.555 5.821 0 50 JKAA C/C=C/c1cn(-c2ccccc2CCC(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3o2)nn1 1875340650 LRDOLISMEHSWDS-VSAJHQQFSA-N 477.568 5.474 0 50 JKAA CC(C)Oc1ccc([C@@H]2CCC[C@@H]2NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1 1875351275 PWYPGYDINGZHCH-ZEQRLZLVSA-N 493.007 6.232 0 50 JKAA O=C(CSc1nc2ccccc2n1C(=O)c1ccc(Br)cc1)c1ccccc1 623124 NCMCTXWJPTVLPT-UHFFFAOYSA-N 451.345 5.462 0 50 JKAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)c1 676194 HGFQELXXGGKKSF-MSOLQXFVSA-N 450.848 5.458 0 50 JKAA COc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Br)c1OCc1ccccc1F 1192993 VQDRFMILQPVGPN-YVLHZVERSA-N 488.334 5.582 0 50 JKAA Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccccc1 1197945 SRYZLSLAUKKWAG-UHFFFAOYSA-N 464.974 5.636 0 50 JKAA O=S(=O)(Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccccc1 1208334 VBKLFMAEYYNZQQ-UHFFFAOYSA-N 463.740 5.712 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 1214025 LENWTYRXHUUREC-IRXDYDNUSA-N 455.267 6.103 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 2278853 WBPSXEHJWZEIOP-UHFFFAOYSA-N 484.787 6.340 0 50 JKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 2493963 BIUXUQJYJLLBFJ-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA CC(C)Cc1ccc(-c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3n2)cc1 2789172 BXNFENUPKSQQPT-UHFFFAOYSA-N 482.933 8.025 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cc2ccccc2o1 2818089 WNBMEWAOLZKHIT-UHFFFAOYSA-N 492.354 6.130 0 50 JKAA O=C(Nc1nnc(CSCc2cccc(Br)c2)s1)c1ccc(Cl)c(Cl)c1 2845101 JXPQLQJUELVZQF-UHFFFAOYSA-N 489.247 6.293 0 50 JKAA O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1nsc(-c2ccc(Cl)cc2)n1 2845766 CZXRZXKCUOAUOQ-UHFFFAOYSA-N 460.009 5.083 0 50 JKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)[C@@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O 2891041 AWCHDCRWUOBDNB-GOSISDBHSA-N 489.062 5.734 0 50 JKAA COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3Cl)n2)cc1 2996854 HEEUOMJZZHOXOU-WEVVVXLNSA-N 464.399 5.652 0 50 JKAA COc1ccc(CN(CC[C@@H](c2ccc(OC)cc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 10013441 QDOVINBWSFFKBB-SQHAQQRYSA-N 491.628 6.318 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc(Cl)cc3)CC2)N(C)C(=O)CC(C)C)c1 11909687 FESQJAOLISUUFP-VWLOTQADSA-N 471.041 5.317 0 50 JKAA COc1cc(CN(Cc2cccnc2)C(=O)/C=C/c2ccccc2Cl)ccc1O[C@@H]1CCOC1 12035234 ACROLDVEIQVVOB-BDTMADQZSA-N 478.976 5.154 0 50 JKAA COc1ccc(CN2CCC(c3ncncc3-c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1OC 12161307 RIICFGWPSQSSBN-UHFFFAOYSA-N 491.941 6.213 0 50 JKAA Cc1csc(CNC2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)n1 12212772 AXQNICGLWWJBGQ-UHFFFAOYSA-N 462.663 5.562 0 50 JKAA COC(=O)c1sc2nc(CN3CCCC[C@H]3C)ccc2c1NC(=O)c1c(F)cccc1Cl 12218863 DRDQPMSEYAJCFK-CYBMUJFWSA-N 475.973 5.502 0 50 JKAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccccc2C(F)(F)F)ccc1O[C@@H]1CCOC1 12244662 IRYVILOIEXAWTC-HXUWFJFHSA-N 486.490 5.119 0 50 JKAA O=C(Cc1ccsc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 14960128 JNVVVSUQYOOGFG-DEOSSOPVSA-N 453.579 5.259 0 50 JKAA CCOC(=O)N1CCN(C(=S)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1 15684582 GEKDVFHLVAVDKX-UHFFFAOYSA-N 497.624 5.435 0 50 JKAA COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)cc1Br 25583073 ATCUOHJHVRZVGX-DVECYGJZSA-N 479.330 5.429 0 50 JKAA Cc1cccc(C)c1NC(=S)NC(=O)c1ccccc1C(=O)NC(=S)Nc1c(C)cccc1C 25584729 DBDVDXMXRZAJLH-UHFFFAOYSA-N 490.654 5.174 0 50 JKAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc3ncccc3c2)n1C[C@@H]1CCCO1 55342445 JQJLKUZHTDXSML-DEOSSOPVSA-N 473.646 5.238 0 50 JKAA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(C(F)(F)F)cc3)[C@H]2C(=O)N1Cc1ccccc1 101656593 GHNHHSUJFYEXIG-BHIFYINESA-N 486.877 5.406 0 50 JKAA Cn1cccc1C(=O)OCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 170105708 DLJBXOKKWNWFDD-UEXOALRSSA-N 465.600 5.128 0 50 JKAA COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 245310403 IXBALEIDQQGARE-BHIFYINESA-N 469.324 5.053 0 50 JKAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@@H](c1coc3ccccc3c1=O)CC(=O)O2 253411219 OILROCFKEOHUJO-LJQANCHMSA-N 450.446 5.316 0 50 JKAA biogenic CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCCC2)cc1 1775976180 PCCIVXUHQBPFSJ-NDEPHWFRSA-N 481.640 6.749 0 50 JKAA CC(C)(C)NS(=O)(=O)c1cc(NC(=O)c2cc3ccccc3n2Cc2ccccc2)ccc1F 1875324897 NLVIGGXHIHCGCC-UHFFFAOYSA-N 479.577 5.158 0 50 JKAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1 1875387023 KCFLXQWWKKQMLY-AREMUKBSSA-N 494.010 5.791 0 50 JKAA CCc1cc(Cc2cc(CC)c(NC(N)=S)c(CC)c2Cl)c(Cl)c(CC)c1NC(N)=S 634369 GHGQUXDOJHVCOD-UHFFFAOYSA-N 497.561 6.145 0 50 JKAA CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2Cc2ccco2)cc1 1077059 RQAPPPILUYQSCT-GOSISDBHSA-N 476.602 5.839 0 50 JKAA Cc1ccc(-c2cc(C(=O)NCCC(c3ccccc3)c3ccccc3)c3ccccc3n2)cc1 2081645 ODGOEYGXYBPODD-UHFFFAOYSA-N 456.589 7.162 0 50 JKAA Fc1cccc(Cl)c1CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1 2231514 FXTYCDXOJAXODM-UHFFFAOYSA-N 475.774 6.177 0 50 JKAA CC(C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 2758180 ZELMAQJCGJNCNR-NEPJUHHUSA-N 465.701 5.098 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3C(C)C)o2)cc1 2840631 KQDDVNLMOBJRCL-UHFFFAOYSA-N 462.369 5.362 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)sc2c1CCCCCC2 2853633 XJYYEXRADWCJRX-UHFFFAOYSA-N 498.674 5.191 0 50 JKAA COc1ccc(OCc2nnc(SCC(=O)Nc3cccc(SC)c3)n2-c2ccccc2)cc1 2862319 QRHCSENBUKRLTJ-UHFFFAOYSA-N 492.626 5.308 0 50 JKAA Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3cnn(C)c3C)c3cc(Br)ccc3n2)cc1 2867638 WACJYTLYYGHICB-HNNXBMFYSA-N 463.379 5.506 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1cccc(Cl)c1 2978388 OFKUKBKLOXARON-UHFFFAOYSA-N 476.772 6.582 0 50 JKAA CCOC(=O)c1c(CN2CCCC[C@H]2C)n(Cc2ccccc2)c2cc(Br)c(O)cc12 3646860 LOICKTFRXDFLIA-QGZVFWFLSA-N 485.422 5.709 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)/C=C/c2ccccc2Cl)C1 11882502 RMLCSZFCSYLKKP-YVNCXZRQSA-N 465.022 5.545 0 50 JKAA O=C(NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1)C(c1ccccc1)c1ccccc1 11964161 YSIKJBVENTYPBM-HSZRJFAPSA-N 455.945 5.049 0 50 JKAA COc1cc(CN2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)cc2c1OCO2 12331010 DTYLBOIODYQDBZ-UHFFFAOYSA-N 494.595 5.631 0 50 JKAA C[C@@H](NC(=O)c1cccc(-c2cccc(F)c2)c1)c1nnc(SCCOc2ccc(F)cc2)n1C 14993866 NXUMQTWMNCNKHS-QGZVFWFLSA-N 494.567 5.422 0 50 JKAA COc1ccc(OC)c2nc(N3CCOCC3)c(CN[C@H](C)c3cccc4ccccc34)cc12 15004602 FEQGBPDYZWZGQO-LJQANCHMSA-N 457.574 5.093 0 50 JKAA CO[C@H](C(=O)Nc1ccc(-c2ccc(NC(=O)[C@H](OC)c3ccccc3)cc2)cc1)c1ccccc1 15636331 JBNBXBVEUDKRCV-HNRBIFIRSA-N 480.564 6.006 0 50 JKAA Cc1cccc(C)c1NC(=O)[C@@H](CC(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18099617 ZWDIEJDGUNYBIF-MKTBVKGBSA-N 492.619 5.549 0 50 JKAA O=C(c1ccc(Br)cc1)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4ccccc4c3)=NN12 25577400 FASBCGDNEYSTPI-IGKIAQTJSA-N 483.365 6.355 0 50 JKAA Clc1ccc(OC2=CCN(CCCN(c3ccccc3)c3ccccc3)CC2)cc1Cl 39281603 RBYOVPBMRAJTHT-UHFFFAOYSA-N 453.413 7.190 0 50 JKAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccccc1 100637246 DOMKDVRQFVLOLZ-LUFNOOMBSA-N 491.381 5.255 0 50 JKAA Cc1nn(-c2ccccc2)c(O)c1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 100751417 XLHJIUNOROWIIV-XMMPIXPASA-N 494.580 5.534 0 50 JKAA CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccncc1)[C@@]21C(=O)Nc2ccccc21 230024302 CDKPVMWAAKYWAN-VIYORZMQSA-N 491.591 5.060 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2[C@H](OC(C)=O)C[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257350448 XNLSGHFOVYQUFI-JJGILCHCSA-N 498.748 7.523 0 50 JKAA O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2 299770436 VOPJVZBAELXURF-RUZDIDTESA-N 460.593 5.742 0 50 JKAA Cc1cccc([C@H]2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccccc2C)c1 328597604 HZBYJKVIVCAAAL-JOCHJYFZSA-N 469.404 5.606 0 50 JKAA Cc1c([C@@H]2CCC(=O)N2Cc2ccccc2)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1C 334163521 VPPJZGVITSHGQK-SANMLTNESA-N 477.564 5.147 0 50 JKAA O=C(c1cccc(COc2ccc(-c3nn[nH]n3)cc2)c1)N1Cc2ccccc2[C@H](c2ccccc2)C1 2325852705 PGAASYSEPXRQAT-NDEPHWFRSA-N 487.563 5.234 0 50 JKAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 670021 LXBLHBBDUNCEQL-ZKKFKWFVSA-N 467.874 5.930 0 50 JKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 714400 UJVIAMHWTNAOBG-UJKMTWAASA-N 453.847 5.755 0 50 JKAA Cc1cc(OC(F)F)ccc1NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1074083 LIWVAFOEPCLGPS-UHFFFAOYSA-N 484.300 6.221 0 50 JKAA COc1cc(NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(OC)cc1Cl 1164716 JKUQNZZTAYKILJ-UHFFFAOYSA-N 462.329 5.851 0 50 JKAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(c2cccc(C)c2C)C3=O)cc1 1201625 XJUBWRDDALPNGP-KRWDZBQOSA-N 456.542 5.635 0 50 JKAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)cc1)c1ccccc1 1206722 GIISPMKHYZPCMV-UHFFFAOYSA-N 456.567 5.572 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(I)cc1 1209404 CPUHZZZLNCAOGR-UHFFFAOYSA-N 473.097 5.814 0 50 JKAA C[C@H](NC(=O)c1ccc(COc2ccc(Br)cc2)cc1)c1ccc(C(C)(C)C)cc1 2760550 JYRYXIWAUCLPCY-SFHVURJKSA-N 466.419 6.817 0 50 JKAA O=C(Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccccc1F 2993250 WOKMLILFPSJJTN-UHFFFAOYSA-N 462.333 5.512 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)cc1Cl 8601112 WNLJDYFAWYBWCT-UHFFFAOYSA-N 474.973 5.560 0 50 JKAA COc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc(OC)c1OC 10971645 AYSIVALCGFXWEX-UHFFFAOYSA-N 452.454 5.031 0 50 JKAA O=C(Nc1cccc(N2CCC(NCCc3ccccc3C(F)(F)F)CC2)c1)c1ccncc1 12098271 YWNDKVILUQWAJX-UHFFFAOYSA-N 468.523 5.154 0 50 JKAA O=C(Cc1cccc(Cl)c1)Nc1ccc(N2CCC(N3CCC(c4ccncc4)CC3)CC2)cc1 12191475 JJAMEFVGUYFODZ-UHFFFAOYSA-N 489.063 5.765 0 50 JKAA COc1cc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1NC(=O)C(C)C 12381941 FMEMDDINAJYBOJ-UHFFFAOYSA-N 456.498 5.315 0 50 JKAA CCC(CC)C(=O)N(Cc1cc2ccc(F)cc2nc1-c1ccccc1OC)C[C@@H]1CCCO1 12453411 XILOHTDQJMTVPW-QHCPKHFHSA-N 464.581 5.993 0 50 JKAA COCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)c1csc(C)n1 12726863 OTPDYCAGGDBJIM-UHFFFAOYSA-N 495.988 5.338 0 50 JKAA CSc1ccc(CN2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3CCC(C)C)cc1 14539338 AEMMXBKFCBWALU-UHFFFAOYSA-N 494.705 5.081 0 50 JKAA COc1ccc(-n2c(CNC(=O)c3ccccc3C(F)(F)F)nnc2SCc2ccccc2)cc1 14969592 QYMAKXKACVQXGZ-UHFFFAOYSA-N 498.530 5.517 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(OCc2ccccc2)c1)N(c1ccccn1)C3=O 16345499 FXBXFFQXGNXIRI-NDEPHWFRSA-N 488.543 6.134 0 50 JKAA Cc1cccc(Cn2cc(Br)c(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)n2)c1 20616940 GOHWHXNZHNWAJM-UHFFFAOYSA-N 498.328 5.222 0 50 JKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccn(Cc4cccc(C(F)(F)F)c4)n3)sc21 20616954 XQHGWDGRIJNYRX-UHFFFAOYSA-N 473.402 5.170 0 50 JKAA Cc1cc(N2CCN(c3ccccn3)CC2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 21150359 DUEOSQOHKOKJNH-UHFFFAOYSA-N 472.902 5.099 0 50 JKAA O=C(c1ccccc1)[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN12 25558715 GVQLYIVPLCTOBA-NFBKMPQASA-N 467.750 5.855 0 50 JKAA CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1 55526917 LVENQFQBJFQIEH-UHFFFAOYSA-N 478.036 5.803 0 50 JKAA O=C(c1cccc2ccccc12)P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 86012921 BJOGEGHLGNQBBZ-UHFFFAOYSA-N 456.610 8.400 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@]34C=C[C@@]13CCc1ccc3ccccc3c14)C2 248327614 AMTKVMCNGZUYCT-UPTVQSJPSA-N 491.635 5.458 0 50 JKAA COC(=O)[C@H]1[C@@H]2C=C[C@@H]([C@@H]3C4=C(C)[C@H](c5ccccc5)[C@@H](c5ccccc5)C(C)=C4[C@H]32)[C@H]1C(=O)OC 248343189 ZWUYJPKIGUDCJA-GNCPXEIZSA-N 480.604 5.841 0 50 JKAA O=C(CCc1nc(-c2cccc(Br)c2F)no1)c1ccc(Br)cc1 1875338388 WBAUUVWTLKBISW-UHFFFAOYSA-N 454.093 5.216 0 50 JKAA O=C(Nc1ccc(F)c(Cl)c1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 674269 SMDATLBZJZHVFJ-LSDHHAIUSA-N 473.257 6.242 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3n2)cc1OC 844995 WHIPJTOYMVDGLH-UHFFFAOYSA-N 492.841 5.044 0 50 JKAA O=C(Nc1cccc2ccccc12)c1cnn2c1N[C@H](c1ccc3c(c1)OCO3)C[C@@H]2C(F)(F)F 865295 LCRMRMREUAMRKY-SIKLNZKXSA-N 480.446 5.678 0 50 JKAA COc1cc(C(=O)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)cc(OC)c1OC 1146536 STWGHYJYEUEPTL-UHFFFAOYSA-N 452.894 5.735 0 50 JKAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)c(Cl)cc1Cl 1154450 IWIGMGPNAPGASR-UHFFFAOYSA-N 480.211 5.039 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 1214997 FMFYXPDBOLIZMO-NVXWUHKLSA-N 455.267 6.103 0 50 JKAA COc1ccc(-n2c(SC/C=C/c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 1830241 NQLVVDAXYNHGPD-JXMROGBWSA-N 460.624 6.140 0 50 JKAA CC(C)Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(C)C)cc3)c3ccccc3n2)cc1 2108127 XUPBSJKJHWUXLF-JOCHJYFZSA-N 450.626 7.715 0 50 JKAA COc1ccc(-n2c(SCc3ccccc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 2117637 VOUPBGLNWSBOJF-UHFFFAOYSA-N 480.633 6.568 0 50 JKAA biogenic Cc1c(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)oc2ccccc12 2226067 WHZMJNRKAAOJMK-UHFFFAOYSA-N 459.552 5.850 0 50 JKAA C[C@H]1CCCc2sc3c(c21)c(=O)n(-c1ccccc1)c1nnc(SCCc2ccccc2)n31 2298903 XORTYZCPFVRJCW-KRWDZBQOSA-N 472.639 5.870 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1OC 2426375 LZABMRKUWLTSSK-UHFFFAOYSA-N 470.525 5.850 0 50 JKAA Cc1ccc(C(C)C)c(OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccc(C)cc23)c1 2577088 YLPHEFURFGGPID-UHFFFAOYSA-N 474.398 7.624 0 50 JKAA Cc1ccccc1NC(=S)N[C@H](NC(=O)c1cccc(Cl)c1)C(Cl)(Cl)Cl 2706950 QKVPKPGZTUCFPI-HNNXBMFYSA-N 451.206 5.061 0 50 JKAA O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1cccc(Cl)c1Cl)c1ccc(F)cc1 2819244 UBGXYBRDSMOTEG-FQEVSTJZSA-N 474.315 5.612 0 50 JKAA O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccc(Cl)c(Cl)c1 2835416 YURGAXVZKQATFS-UHFFFAOYSA-N 459.152 5.537 0 50 JKAA O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cccc(Cl)c1)c1ccc(F)cc1F 3001032 KNXSDJUFFOUODV-UHFFFAOYSA-N 468.887 5.341 0 50 JKAA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(Br)c2)N1c1ccc(F)cc1 3105541 FJICDJQGXHJOOM-HXUWFJFHSA-N 484.708 6.098 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)cc1OC 9592577 FHKIXUXHBZXMRV-UHFFFAOYSA-N 457.408 5.130 0 50 JKAA Cc1cc(C(=O)N2CCOc3c(O)cc(-c4cccc5c4Oc4ccccc4S5)cc3C2)n(C)n1 11909670 UBEAFLKMSKJAEG-UHFFFAOYSA-N 485.565 5.393 0 50 JKAA O=S(=O)(c1ccccc1Cl)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 12196858 DQYFRMJRLHFOIF-JOCHJYFZSA-N 492.062 5.393 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1Br 12352492 BJPDTIXAAQTUQA-UHFFFAOYSA-N 467.694 5.257 0 50 JKAA COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(F)cc2)c(OC)c1 12416625 MHXYZEPEERXARQ-XMMPIXPASA-N 458.493 5.120 0 50 JKAA COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2C2CCCCC2)cc1 13843430 AYROEHMPBJSIML-UHFFFAOYSA-N 467.591 5.451 0 50 JKAA O=C(NCCC1=CCCCC1)[C@@H]1CC12CCN(Cc1cc(CN3CCCCC3)cs1)CC2 14879353 UXVNRUAVNBSGEF-VWLOTQADSA-N 455.712 5.343 0 50 JKAA COc1cc(CN2CCC[C@@H](C)C2)ccc1OCCCNC(=O)c1ccc(C(F)(F)F)cc1 14970515 MUCKOTAUENKVRA-GOSISDBHSA-N 464.528 5.145 0 50 JKAA CN(c1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 16188676 BWUNRUHQBDBISC-UHFFFAOYSA-N 495.453 5.341 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(-c3cc(Br)c(CC)s3)n2CC)cc1 20191228 KZOSBSCVQUNECT-UHFFFAOYSA-N 495.468 5.481 0 50 JKAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(Cl)c2)C4)cs1 20451075 VUOOKPZGBNZKRE-GUYCJALGSA-N 471.051 5.133 0 50 JKAA CC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccccc2C(F)(F)F)CN1Cc1ccc2ccccc2c1 20995584 WHNLRKZRSBCYOZ-NOZRDPDXSA-N 469.551 5.116 0 50 JKAA CCN(Cc1ccccc1)Cc1ccc2c(NC(=O)c3ccc(F)cc3)c(C(=O)OC)sc2n1 64131520 UUHZLEAUGSMSEL-UHFFFAOYSA-N 477.561 5.496 0 50 JKAA CCCC[C@H]1C[C@@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@H]3C[C@H]3CCCC)c(C)c2)cc1C 239284781 CARRQEJFTYOYJF-QYOOZWMWSA-N 460.662 7.500 0 50 JKAA BrC1(Br)[C@@H]2C[C@]34CCCC[C@]3(C[C@H]21)C4(Br)Br 252426868 POTPGOCQLWBNLK-ZYUZMQFOSA-N 477.860 5.559 0 50 JKAA CC(=O)OC1=C2C(=CC[C@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]2(C)C1 257350391 XEDMUCXXGYPYSX-BIWNANRTSA-N 496.732 7.792 0 50 JKAA O=C(N[C@H](CC(=O)N1CCSC[C@H]1c1ccc(Cl)cc1)c1ccccc1)c1ccccc1Cl 1875347245 SBPPJVRMAXRPEE-RPWUZVMVSA-N 499.463 6.171 0 50 JKAA Cc1cccc(NC(=O)Nc2cccc3c2CCN([C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c1 1875352045 RHEFUGFOEGWZPG-OAQYLSRUSA-N 484.644 6.322 0 50 JKAA O=C(c1ccc(CSc2nc3ccccc3s2)cc1)N1CCO[C@H]2c3ccccc3OC[C@@H]21 2325862361 RDLJXQVQVVVQJI-URXFXBBRSA-N 474.607 5.563 0 50 JKAA COC(=O)[C@H](Sc1nc2sc(C)c(C)c2c(=O)n1-c1cccc(C)c1)c1cccc(Cl)c1 2325875746 AVVPYDBZUICGPT-HXUWFJFHSA-N 485.030 6.032 0 50 JKAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)c1 676197 HGFQELXXGGKKSF-ROUUACIJSA-N 450.848 5.458 0 50 JKAA CCOc1ccccc1Oc1coc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc2c1=O 938043 IZYRKNOGBQRCHD-UHFFFAOYSA-N 470.433 5.310 0 50 JKAA Cc1c(Cl)cccc1NC(=O)COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 955482 JHASGXFEGDEBCJ-UHFFFAOYSA-N 463.748 6.225 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccccc1 1104079 DZSXSKLJCBSVDN-PDGQHHTCSA-N 462.365 5.483 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(Cl)cc2)c(Br)c1 1144792 DNGAXTXOFFXFHS-UHFFFAOYSA-N 451.777 5.031 0 50 JKAA COc1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)ccc1OCc1ccc(Cl)cc1 1151651 CEBUDJIRFCCMQH-UHFFFAOYSA-N 476.916 6.025 0 50 JKAA C[C@H](C(=O)Nc1cccc(Br)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1161992 CNVSDPSODDHPDB-MRXNPFEDSA-N 489.391 5.035 0 50 JKAA CCc1cc(Br)ccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 1177372 VQNJHVFBMJDRGY-MXXWWZHRSA-N 458.355 5.408 0 50 JKAA COc1cc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)cc(OC)c1OC 1431705 WYLRLBSGMORORD-UHFFFAOYSA-N 497.473 5.836 0 50 JKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1 1807048 HWSVDPYZMLBUER-UHFFFAOYSA-N 491.378 7.948 0 50 JKAA Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SC/C=C/c5ccccc5)nnc23)CCC4)cc1 2234454 GRAALEUQLACRHR-RMKNXTFCSA-N 470.623 5.698 0 50 JKAA CCOc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 2262722 SLILHGAYCZWRPQ-UHFFFAOYSA-N 495.402 5.466 0 50 JKAA CCn1c(SC[C@H](O)Cn2c3ccccc3c3ccccc32)nnc1-c1ccc(OC)cc1 2327783 IHUZEOQYABMFIH-LJQANCHMSA-N 458.587 5.235 0 50 JKAA CCOc1ccc(-n2c(SCc3ccccc3F)nc3sc4c(c3c2=O)CCCC4)cc1 2393071 YCMWODMVPOVOCS-UHFFFAOYSA-N 466.603 6.156 0 50 JKAA O=C(Nc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1)c1cccs1 2849212 VXWIKVVCYOWVQO-UHFFFAOYSA-N 456.321 5.392 0 50 JKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(Br)cc(C)c1OC 2861221 QMYOEJZTZANZQC-UHFFFAOYSA-N 483.387 6.304 0 50 JKAA COCCn1c(C)cc(C(=O)CSc2nnc3scc(-c4ccc(C)c(C)c4)n23)c1C 2861330 GZLKSRLIJSCLEP-UHFFFAOYSA-N 454.621 5.114 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 2979514 LKSVXSLNVHJTHA-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA Cc1ccc2cc(Nc3nc(Nc4ccc(OC(F)(F)F)cc4)nc(N4CCCCC4)n3)ccc2n1 3672567 UZZVMNPGQVXILY-UHFFFAOYSA-N 495.509 6.104 0 50 JKAA CCOc1ccc(NC(=O)CCCN2C(=O)S/C(=C\C(C)=C\c3ccccc3)C2=O)cc1 8433148 GLIPCOHKHKJLQR-XPAFPMRLSA-N 450.560 5.487 0 50 JKAA CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccc2)n2nc(SCc3ccccc3Cl)nc2N1 8591412 JNXIABFWJOSCPZ-QFIPXVFZSA-N 489.004 5.546 0 50 JKAA O=S(=O)(c1ccc(F)c(F)c1)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 11975907 YXXUIDCVGCHZPG-HXUWFJFHSA-N 493.597 5.018 0 50 JKAA COc1cccc(-n2c(CNC(=O)c3ccco3)nnc2SCc2cccc(C(F)(F)F)c2)c1 12150312 NGRJSPYVUXPFPD-UHFFFAOYSA-N 488.491 5.110 0 50 JKAA O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccccc1 12278943 GUZFXWQPKLBVKI-RPBOFIJWSA-N 452.570 5.059 0 50 JKAA CCOC(=O)c1c(NC(=O)c2sc3nc(C(F)F)cc(C)c3c2N)sc2c1CC[C@@H](C)C2 12649838 SMMGWTKUXUCMCY-SECBINFHSA-N 479.574 5.740 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O 14089757 YJBVHJIKNLBFDX-KOZCISAUSA-N 498.748 7.660 0 50 JKAA COc1cc(CN2CCc3c(cc(-c4cccc(-c5ccccc5)c4)c(=O)n3C)C2)cc(OC)c1O 14731759 AQAZQYMNBZPCGS-UHFFFAOYSA-N 482.580 5.000 0 50 JKAA CN1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(C(=O)c2cccs2)C3)C1 14879109 PHTOEQYWLLEECW-IBGZPJMESA-N 497.060 5.824 0 50 JKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1c[nH]c2ccc(O)cc12 14979684 QJDNHGXNNRLIGA-DOFZRALJSA-N 462.678 7.678 0 50 JKAA in-vitro Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)N[C@@H](C)c1cnn(C)c1C 16392088 IIMKEMIRAHNAGD-AWEZNQCLSA-N 453.373 6.050 0 50 JKAA COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 16677461 RLHVOPFBZOIIMY-CFRMEGHHSA-N 489.593 6.058 0 50 JKAA Cc1ccc(Cl)c(OCC(=O)Nc2sc3c(c2C(=O)NC(C)C)CC[C@H](C(C)(C)C)C3)c1 20357281 SBAFOMKWTOIHAE-INIZCTEOSA-N 477.070 6.017 0 50 JKAA CN(Cc1ccccc1Cl)N1C(=O)[C@@](CCN2CCCCC2)(c2ccccc2)c2ccccc21 71767379 ANZIRVVNDMHSTQ-LJAQVGFWSA-N 474.048 5.896 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc4ccccc34)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 229954830 IWRYMFUIBSOYMV-ISJGIBHGSA-N 454.913 5.544 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4[C@@]3(O)CC[C@@]2(O)C1 257356515 IRPZLAGQSDBAOW-XWBRNESSSA-N 472.710 6.211 0 50 JKAA Cn1c(-c2ccc(Br)cc2)c([C@H]2CCC(=O)N2Cc2ccccc2)c2ccccc21 334163280 NJNNTPQLDQPNNE-HSZRJFAPSA-N 459.387 6.472 0 50 JKAA O=C(Nc1nnc(-c2cc(F)cc(Br)c2)s1)[C@H]1C[C@H]1c1ccc(Cl)cc1 1857799335 WXLRQVLMHHPCLZ-GJZGRUSLSA-N 452.736 5.502 0 50 JKAA Cc1c(-c2nc(-c3ccc(NC(C)(C)C)cn3)nn2C2C[C@@H](C)O[C@H](C)C2)cnn1C1CCCC1 1875347914 WCDYOYPKWMTNIR-QZTJIDSGSA-N 477.657 5.966 0 50 JKAA CC1CCC(c2nc([C@@H]3CCCO[C@H]3c3ccnn3C(C)C)n(-c3cc(F)cc(Cl)c3)n2)CC1 1875347989 DTSIWSNLJZNZLE-OHDIRIAZSA-N 486.035 6.766 0 50 JKAA Cc1ccc2c(-c3nc(-c4cccc(NC(=O)NC(C)C)c4)no3)cc(-c3cnn(C)c3)nc2c1C 1875351411 VHXYYZSQPGHBRA-UHFFFAOYSA-N 481.560 5.499 0 50 JKAA Cc1noc(-c2ccc(C)c(NC(=O)N3CCC[C@@H]3c3ncc(-c4ccccc4Cl)[nH]3)c2)n1 2325853257 JUEWSBKQJNAHBS-OAQYLSRUSA-N 462.941 5.766 0 50 JKAA Cc1nc(-c2ccc(Br)cc2)sc1[C@H](C)OC(=O)c1[nH]nc2c1COC2(C)C 2325861856 AMRRREADOLDOIT-NSHDSACASA-N 462.369 5.287 0 50 JKAA CC(C)=CCC/C(C(=O)O)=C1\CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@]3(C)CC[C@H](O)[C@H](C)[C@@H]3C[C@H](O)[C@]12C 2332918496 VYHHOMDLVBXTJZ-OHAQIQPYSA-N 474.682 5.095 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC([C@@H](O)c2cccs2)CC1 2356096833 IBHOPFVANRCXFD-LEAFIULHSA-N 494.632 5.185 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(Br)cc3)n2)cc1 712703 BGRLGDVLJCIMOA-UHFFFAOYSA-N 466.426 5.347 0 50 JKAA O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1Sc1ncccn1)c1ccc(Cl)cc1 921803 YUSYZMOUGDECMP-RTWAWAEBSA-N 453.976 5.150 0 50 JKAA aggregator O=C(OCC(=O)c1ccccc1Cl)c1ccc2c(c1)C(=O)N(c1ccccc1C(F)(F)F)C2=O 1120496 RVOPXYHABNUGDQ-UHFFFAOYSA-N 487.817 5.199 0 50 JKAA CCOc1ccccc1-c1cc(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)c2ccccc2n1 2111080 ZURKRPCCALSGQH-UHFFFAOYSA-N 479.605 7.293 0 50 JKAA CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1 2182233 GBKZPOQOEWFYOW-UHFFFAOYSA-N 489.666 6.713 0 50 JKAA COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1NC(=O)C(c1ccccc1)c1ccccc1 2198777 MZYCYMBRTFGCHM-UHFFFAOYSA-N 480.520 5.416 0 50 JKAA CC[C@]1(C)Cc2c(sc3nc(SCCc4ccccc4)n(-c4ccc(OC)cc4)c(=O)c23)CO1 2294161 BRYXNVGSXMRWFZ-HHHXNRCGSA-N 492.666 6.032 0 50 JKAA COc1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1OC 2714657 QBSIRXQWVQVDCN-UHFFFAOYSA-N 484.987 6.413 0 50 JKAA COc1cc2c(cc1OC)[C@@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1ccc(C)cc1)CC2 2722705 WCDIFOAFNULPHU-RUZDIDTESA-N 499.563 5.246 0 50 JKAA CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccc(C(C)C)cc1 2796955 WESHYPBCHXVPDL-UHFFFAOYSA-N 467.993 5.957 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3ccccc3Cl)c3ccccc3n2)c1 2805935 LSIJNYQSWINWFO-UHFFFAOYSA-N 490.028 6.717 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2c1CCCCC2 2922276 BZDYXXMCMYKXOP-UHFFFAOYSA-N 470.594 6.580 0 50 JKAA COc1ccc(C(=O)/N=c2\sc3c(n2CC(=O)c2ccc(C(C)(C)C)cc2)CCCC3)cc1 4531465 MVVUAJMIFXQDNW-SGEDCAFJSA-N 462.615 5.359 0 50 JKAA COCc1ccc(C(=O)N2CCC(n3c(COc4ccc(C)cc4)nc4ccccc43)CC2)o1 11789911 WGUQVARLZJTMPA-UHFFFAOYSA-N 459.546 5.140 0 50 JKAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCC[C@@H](c3ccccc3)c3ccco3)CC2)cc1 11790223 CLPJENQMYAPHEX-LJAQVGFWSA-N 494.639 5.385 0 50 JKAA Cc1nc2ccc(C(=O)N3CCC([C@@H](Cc4ccccc4)N(C)Cc4cccnc4)CC3)cc2nc1C 11913371 GZXBETCXSSBUNK-SSEXGKCCSA-N 493.655 5.237 0 50 JKAA O=C1CC[C@@H]2CN(Cc3cc(F)ccc3F)CC[C@@H]2N1CCC(c1ccccc1)c1ccccc1 12149384 UUCGQPXVMMJMTF-GIGWZHCTSA-N 474.595 6.000 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)/C=C/c2ccc(F)cc2)C1 12162963 BNRYQDWAMWCVFH-MURVUTHMSA-N 478.571 6.073 0 50 JKAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@@H](NC1CCCCC1)CC3 12244039 FYODYYFWDWJJBA-SFHVURJKSA-N 461.553 5.305 0 50 JKAA CN(Cc1ccsc1)Cc1ccc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]1 12244533 NUJOGQSVZXUXKW-XMMPIXPASA-N 478.017 5.241 0 50 JKAA C[C@H](OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1cccc2ccccc12)C(Cl)=C(Cl)Cl 12380285 OHSIWZBQJCXCKA-RRQGHBQHSA-N 452.765 6.178 0 50 JKAA CC(C)=CCN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4ccc5ncccc5c4)cc3c2)CC1 15067756 SSLJYMMOBPXIJU-UHFFFAOYSA-N 483.612 5.503 0 50 JKAA Cc1ccccc1[C@H]1CCCN1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 15671010 QCVKNSYBJFOTDD-GOSISDBHSA-N 456.493 5.762 0 50 JKAA CCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCC(=O)NC(C)(C)C 16319359 UTGCOWKXEJKHNX-IHAPDJFTSA-N 477.089 5.727 0 50 JKAA CCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 19912167 LCPDHOPAOIJMMA-LBPRGKRZSA-N 451.634 5.283 0 50 JKAA Fc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25576900 MMFHOAYLMDPKLP-AHWVRZQESA-N 473.345 6.984 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(F)c(Br)c2)cc1 25782605 IZCNGXHZYCRZGE-LADGPHEKSA-N 451.339 6.393 0 50 JKAA CC[C@](C)(Oc1ccc(C2(c3ccc(O[C@@](C)(CC)C(=O)OC)cc3)CCCCC2)cc1)C(=O)OC 97756888 BLRWRJWBNUTWLC-VMPREFPWSA-N 496.644 6.378 0 50 JKAA Fc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100720488 DNQOLODTQJBQDS-IRLDBZIGSA-N 457.730 6.484 0 50 JKAA Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc(N(C)C)cc3)C2)c(O)o1 137590175 CHQOGLSRLZPNAB-NRFANRHFSA-N 474.504 6.097 0 50 JKAA COc1cccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(=O)c3cccc(Cl)c3)c(Cl)nc12 170618920 HCETYJUVEZUHJW-HSZRJFAPSA-N 490.390 6.850 0 50 JKAA Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1 239174377 PXTHNYSTAZNJGQ-YVSOFHLNSA-N 464.565 5.485 0 50 JKAA O=C(c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCCC[C@H]1c1cccnc1 245329264 YUNFOEZGLVELHJ-PCCBWWKXSA-N 455.484 5.306 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2F)cc1 248251930 QAHQUHOKYJJTHV-GMAHTHKFSA-N 453.311 5.839 0 50 JKAA CC[C@H](CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 257349428 OBDWLCLHGLNWSF-WXKQHBGBSA-N 456.755 8.740 0 50 JKAA COc1ccc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)cc1 334162386 SLDMGRWQYJUQTC-MJRNBOGISA-N 497.720 6.041 0 50 JKAA O=C(Nc1sc([C@@H]2C[C@@H]2c2ccccc2)nc1-c1ccccc1)c1ccc(Br)cc1 1857799081 NCDSJFGOBGMFSL-NHCUHLMSSA-N 475.411 7.096 0 50 JKAA O=C(Nc1ncc(Cc2cccc(Br)c2)s1)c1cccc(Br)c1 1875303665 HRZZYOVCQMXULM-UHFFFAOYSA-N 452.171 5.511 0 50 JKAA CC(C)[C@@H]1CC[C@H](NC(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)[C@@H](Cc2ccc(Cl)cc2)C1 1875352271 ZHTCGGCDFDAQPL-SEIBCYHCSA-N 487.047 6.643 0 50 JKAA COc1ccc(CCN(CC2CC2)C(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1Br 2325822718 KPNNMKADCIWAOK-UHFFFAOYSA-N 486.385 5.092 0 50 JKAA Cc1cc(S(=O)(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)c(Cl)cc1Cl 2325854065 MUUCNVVMVDRVKN-UHFFFAOYSA-N 493.243 6.271 0 50 JKAA O=C(CCCc1cccs1)Nc1cccc(C(=O)N=c2cc(-c3cccc(F)c3F)[nH][nH]2)c1 2325875537 VHTJIZHLMLDXRJ-UHFFFAOYSA-N 466.513 5.052 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(C(=O)N5CCCCC5)cc4)c3n2)cc1 649100 IWAUCZWCTNVNQO-UHFFFAOYSA-N 489.526 5.521 0 50 JKAA Cc1ccc(NC(=O)c2sc3ncn(Cc4ccc(C(=O)OC(C)C)cc4)c(=O)c3c2C)c(C)c1 936966 XGIWUNRTRNNIBN-UHFFFAOYSA-N 489.597 5.249 0 50 JKAA COc1cccc(-c2cc(C(=O)Nc3nccs3)c3cc(Br)cc(C)c3n2)c1 993249 HUFIDDUXMLFBFH-UHFFFAOYSA-N 454.349 5.690 0 50 JKAA CCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc(C(=O)N(CC)CC)c1C 1113235 SGPQGBPAKHHJBV-UHFFFAOYSA-N 478.614 5.486 0 50 JKAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F 1137782 CCCIRASVLBVHGP-UHFFFAOYSA-N 471.312 5.106 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(Br)c1 1144043 INIFFXIJWNKXRV-UHFFFAOYSA-N 479.403 5.736 0 50 JKAA Cc1cc(Br)c(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)cc1C 1144195 DTLTXIFJIURHQK-UHFFFAOYSA-N 498.402 5.912 0 50 JKAA O=C(NCCC1=CCCCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1161959 BDDYPWRGUIWAMN-UHFFFAOYSA-N 474.626 5.702 0 50 JKAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1Br 1177399 LDVINOSHGZZWQN-UHFFFAOYSA-N 465.756 5.156 0 50 JKAA O=C1S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1Cc1ccccc1Cl 1181377 REOWIRYVGQADGV-SOFYXZRVSA-N 452.713 5.068 0 50 JKAA C[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)Nc1cc(Cl)ccc1Cl 1789805 VOCXWXRQLIZHJE-GFCCVEGCSA-N 460.411 6.784 0 50 JKAA COc1ccc(C(=O)Nc2ccc(C(=O)O[C@H](C(=O)c3ccc(C)cc3)c3ccccc3)cc2)cc1 2190827 TYHJLEWSTBLVCE-NDEPHWFRSA-N 479.532 6.037 0 50 JKAA O=c1c2c3c(sc2nc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1)CCCC3 2368851 YUORXQPJNGOBLS-UHFFFAOYSA-N 456.995 6.411 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(-c4ccc(C)cc4)cc3)nc3c(C)cccc23)cc1 2390235 BUIIGTYPPXKZKZ-UHFFFAOYSA-N 485.583 7.534 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)c3ccccc3n2)c(OC)c1 2794988 LGZVXLSEOFUTSQ-UHFFFAOYSA-N 478.932 5.842 0 50 JKAA O=C(NCc1ccccc1Cl)/C(=C\c1cccc(Br)c1)NC(=O)c1ccccc1 2820335 GGVRFKVGUFVMKQ-KGENOOAVSA-N 469.766 5.190 0 50 JKAA COc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccccc1Cl 2850373 HQXPRPJPJIKQTA-CYBMUJFWSA-N 493.774 6.314 0 50 JKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccsc1C(=O)OC 2853568 GILDCQYBFJZLOR-UHFFFAOYSA-N 460.602 5.173 0 50 JKAA CCCCOC(=O)c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 3002614 FZBSFPJOOVLGSL-UHFFFAOYSA-N 457.695 5.154 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1 11813225 KKQWVAZEHYHXAP-QHCPKHFHSA-N 462.615 5.072 0 50 JKAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCCc1ccc(C(F)(F)F)cc1 12005543 PXAJLTIGKWLZGZ-SANMLTNESA-N 468.519 5.189 0 50 JKAA CCC(=O)N(Cc1ccc(OC)cc1)Cc1cc2ccc(SC)cc2nc1-c1cccs1 12040959 NFZWNQUFIFYKKB-UHFFFAOYSA-N 462.640 6.633 0 50 JKAA Cc1ccc(C)c([C@H]2C[C@@H](c3cccc(Cl)c3)Nc3c(C(=O)O)cc(Br)cc32)c1 12447161 XMXROKNHORCLNN-KNQAVFIVSA-N 470.794 7.106 0 50 JKAA CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1[C@H](c1ccccc1Cl)c1c(C)nn(-c2ccc(C)cc2)c1O 13575752 ITLOXLOWQQJSPT-VPUSJEBWSA-N 499.014 6.327 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)CC2CCCC2)nc1CNC(=O)c1scc2c1CCCC2 14880343 OHMSJHCKHPUAMH-UHFFFAOYSA-N 477.630 6.039 0 50 JKAA O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N[C@@H]1CCCc2ccccc21 14975987 NMZIDFFHGCRAJV-SSEXGKCCSA-N 481.684 6.230 0 50 JKAA in-vitro COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2cccc(Cl)c2Cl)c1C 16426327 QTPBMBLOVKAHFJ-UHFFFAOYSA-N 453.303 5.248 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1OC 19800346 BSZUKGJENPOVQO-GBXCKJPGSA-N 455.341 6.253 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H]1C[C@@H]1c1ccc(C)cc1 20214603 RSWVVLRAKLJUNH-IAGOWNOFSA-N 461.418 5.915 0 50 JKAA CCn1c(COc2cc(C)cc(C)c2)nnc1SCc1csc(-c2ccccc2Cl)n1 20214886 CBTHUDPFJIJABL-UHFFFAOYSA-N 471.051 6.563 0 50 JKAA c1ccc(C(OC(c2ccccc2)(c2ccccc2)c2ccco2)(c2ccccc2)c2ccco2)cc1 25694661 UHGOARAVWWQFMF-UHFFFAOYSA-N 482.579 8.173 0 50 JKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2)cc1Br 25784026 FZLADBLCBOTVEX-BJKOFHAPSA-N 487.357 5.262 0 50 JKAA CC[C@H](/C=C/[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@]12C)C(C)C 1848443613 IZEUIYYDWBKERE-NRMZVDDDSA-N 454.739 8.372 0 50 JKAA CN(C)[C@@H]1CC[C@H](c2nc(-c3ccc(Cn4cnc5ccccc54)cc3)nn2[C@@H]2CCSC2)C1 1875348559 VLLNPUFVLBSHQC-YTFSRNRJSA-N 472.662 5.219 0 50 JKAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cncc(C)c1 1875387019 KBBXUVMNJAZEQI-HHHXNRCGSA-N 473.592 5.446 0 50 JKAA CCOc1cccc(CCN(C)C(=O)c2cc(-c3ccc4oc5ccccc5c4c3)ccn2)c1 2325900220 PMZGTGDLPWLEBF-UHFFFAOYSA-N 450.538 6.361 0 50 JKAA O=C1c2ccccc2C(=O)N1c1cc(-c2nc3ccccc3o2)cc(-c2nc3ccccc3o2)c1 853031 PIMDXVZWSQMDKK-UHFFFAOYSA-N 457.445 6.104 0 50 JKAA CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)cc1 1077025 IRXOTQUVTBGDSH-UHFFFAOYSA-N 460.559 5.072 0 50 JKAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(I)cc1)c1ccccc1 1078932 BCDQTRQQUXGENG-OAHLLOKOSA-N 470.310 5.035 0 50 JKAA CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Cl)c2)nc1C 1115129 IFBLWLJPAVXTIH-SFHVURJKSA-N 480.929 5.138 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 1157592 RDGUWFLUOYPNBR-UHFFFAOYSA-N 497.831 5.785 0 50 JKAA COc1cccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 1171379 VOBWZONHNYNNAL-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA Cc1cc(Cc2c(C)c(C)c(Cc3cc(C)cc(C(C)(C)C)c3O)c(C)c2C)c(O)c(C(C)(C)C)c1 1596968 DSJCTVARYPWIFZ-UHFFFAOYSA-N 486.740 8.725 0 50 JKAA in-vitro CCOC(=O)C(Cc1ccc(Cl)c(Cl)c1)(Cc1ccc(Cl)c(Cl)c1)C(=O)OCC 1655589 BCRBVFAGXYFRNM-UHFFFAOYSA-N 478.199 6.198 0 50 JKAA COc1ccc(NC(=O)c2ccc(OCC(=O)Nc3c(C(C)C)cccc3C(C)C)cc2)cc1Cl 1913252 RCOBUPJHEZDOBI-UHFFFAOYSA-N 495.019 6.865 0 50 JKAA CC(C)(C)c1ccc(C(=O)N[C@@H](Nc2cccc(Cl)c2Cl)C(Cl)(Cl)Cl)cc1 2678298 WOONZLWZDPCLEI-QGZVFWFLSA-N 468.639 6.829 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)sc2c1CCC2 2736756 PZPDZHVLTIJFDK-UHFFFAOYSA-N 456.567 6.108 0 50 JKAA COc1ccc(N(CC(=O)Nc2c(C)cccc2C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1OC 2853118 QJYTYQJZRSMUCU-UHFFFAOYSA-N 496.629 5.278 0 50 JKAA O=C(Nc1ccc(Br)cc1Cl)c1cccc(-c2cc3ccccc3oc2=O)c1 2880997 RACVPZHSQLRPIG-UHFFFAOYSA-N 454.707 6.128 0 50 JKAA COc1ccc(Br)cc1[C@H]1SCC(=O)Nc2c1c(C)nn2-c1ccccc1C 8587254 AYNUVXUCIJBVTQ-HXUWFJFHSA-N 458.381 5.035 0 50 JKAA COc1ccc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C2CCCC2)cc1OC 12219273 BLUITZOUFABXGC-UHFFFAOYSA-N 465.615 5.972 0 50 JKAA CSc1ccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)cc1 12450909 GAOVMQZNVAZHSG-DEOSSOPVSA-N 494.730 5.699 0 50 JKAA O=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)N[C@H](c1cccnc1)C(F)(F)F 12457185 LJVXESWWFSILGD-CLJLJLNGSA-N 481.518 5.140 0 50 JKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C1(c2ccc(Br)cc2)CCCC1 13124694 HFHNCUQSNIZPED-UHFFFAOYSA-N 477.358 6.413 0 50 JKAA O=C(c1cccs1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 14988547 IKUBLNZWRFQILK-HHHXNRCGSA-N 488.697 6.134 0 50 JKAA Cn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccccc1Br 16193169 VWOKQHJGSHTFJV-UHFFFAOYSA-N 491.499 5.831 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCc1ccc(F)cc1F)CC3 19884891 UQNLNUIETVANPZ-FQEVSTJZSA-N 465.569 5.016 0 50 JKAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5cc(C)ccc5C)oc4C)CC3)c2c1 20177561 ZSBIRABPRBUHDY-UHFFFAOYSA-N 487.600 5.090 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)cc2OC)c1 25581909 YUEGJOSXKWCRCE-WIOPSUGQSA-N 450.922 5.608 0 50 JKAA COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 100448785 CHWDDCWAPXNCJP-RCYOKLDESA-N 463.533 5.021 0 50 JKAA O=C(Cc1ccccc1)[C@@H](C[C@H](C(=O)Cc1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1 108569051 DXEUWDLYSVPYCN-FQLXRVMXSA-N 488.583 5.998 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(Br)c3)C2=O)c(C)c1 137854003 HBQJJBSTVTVRNC-RJGXRXQPSA-N 477.358 5.117 0 50 JKAA COc1cccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccccc3F)c(Cl)nc12 170612645 KTXDHEIIIUYXFC-QHCPKHFHSA-N 473.935 6.336 0 50 JKAA O=C(COc1cccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2ccccc2)c1)N1CCCCC1 241720956 QTQGXBGCZYXQGE-HHHXNRCGSA-N 467.569 5.069 0 50 JKAA C[C@H](CCC[C@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253499543 UUJFMJBANZOMSO-QRAOYRIYSA-N 464.734 7.640 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@H](F)[C@@]2(O)C1 257348450 FPKAKGMAUFANQP-WDKHPQJOSA-N 464.706 7.102 0 50 JKAA CO[C@H]1O[C@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](C)[C@@H]1OCc1ccccc1 1772493138 OPEOVGGUTHNBNI-AUSNPOTESA-N 494.631 6.936 0 50 JKAA CCOC(=O)Nc1sc(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)nc1-c1ccc(C)cc1 1857798833 CTSGXKMHEOITNA-QZTJIDSGSA-N 455.967 6.083 0 50 JKAA CN1C(=O)CCCc2occ(C(=O)N(C)C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c21 1875346414 CXHUQVZWKIEYFV-UHFFFAOYSA-N 457.357 5.747 0 50 JKAA O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)Nc1ccccc1 623026 XHZDBQGRNNDEHA-UHFFFAOYSA-N 465.376 5.428 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)c3ccc(C)cc3)c(C(=O)OCC)c2C)cc1 994391 BTXQUQAOJXMHJU-UHFFFAOYSA-N 494.569 5.223 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1 1063287 JCCYXCLXDOSUOF-UHFFFAOYSA-N 470.594 5.638 0 50 JKAA O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccc(C(F)(F)F)c1 1080792 SBOMKBBRBSHJPB-UHFFFAOYSA-N 471.866 5.765 0 50 JKAA COc1ccc(Cl)cc1NC(=S)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 1118327 QWTGPJHKPLQMGY-UHFFFAOYSA-N 461.996 5.267 0 50 JKAA O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 1138095 AHGYPMOXTDZALZ-UHFFFAOYSA-N 486.874 5.332 0 50 JKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cccc(NC(=O)c2cccs2)c1 1138905 CEDUTSJPUIVYLO-UHFFFAOYSA-N 455.750 5.978 0 50 JKAA COc1ccc(OC)c([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)c1 2094797 PPQBTDATNBUONM-XMMPIXPASA-N 472.570 5.660 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CC[C@@H](C(C)(C)C)C2 2182409 LEAKDEUMCOOSBL-GOSISDBHSA-N 477.630 6.197 0 50 JKAA Cc1ccc(C)c(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nnc2-c2ccccc2)c1 2507716 ADIQYLNMCPYDSZ-UHFFFAOYSA-N 483.424 6.589 0 50 JKAA CCCC(=O)N(c1ccc(C(=O)OC)cc1)c1nc(-c2ccc(OCC)cc2)c(CC)s1 2838809 OSGVZAUQWYAYOB-UHFFFAOYSA-N 452.576 6.023 0 50 JKAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1Cl 2841040 LPBQVYDCBRDJDN-UHFFFAOYSA-N 475.323 6.021 0 50 JKAA O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)Nc1nc2ccccc2s1 2841615 XQVSKFUOKQSFAF-UHFFFAOYSA-N 495.413 5.729 0 50 JKAA Cc1c(Br)ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1C 2854111 QMNCFKYXPCRFJS-UHFFFAOYSA-N 493.430 6.044 0 50 JKAA O=C(Oc1ccc(C2CCCCC2)cc1)c1cccc(C(=O)Oc2ccc(C3CCCCC3)cc2)c1 4017309 JLBDUNFIGPKRRA-UHFFFAOYSA-N 482.620 8.220 0 50 JKAA CCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 6129939 RWTQCZGAMKTBRV-PTHRTHQKSA-N 470.782 9.130 0 50 JKAA endogenous,in-man C[C@@H]1CCN(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)[C@@H]2CCCC[C@H]12 8444833 ANNWPYFGTIHSOE-QLVMHMETSA-N 468.523 5.555 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC45CC6CC(CC(C6)C4)C5)cc3n2)cc1 8584779 MERBGBSSTWGOLE-UHFFFAOYSA-N 468.523 5.670 0 50 JKAA COc1ccc(NC(=O)c2ccc(-c3nc(CSc4ccccc4)c(C)o3)cc2)c(OC)c1 8592663 CQOYTYRUWUDXKG-UHFFFAOYSA-N 460.555 6.212 0 50 JKAA CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(/C=C3\SC(=N)NC3=O)cc2OC)cc1 8916025 AOZNIEILHLMKNI-KELUXRKGSA-N 460.983 5.459 0 50 JKAA Cc1cccc(NC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 9583482 VMFVHIXHRZVYFD-SVDFFXBZSA-N 478.592 5.240 0 50 JKAA CN(Cc1cccc(OC[C@H]2CCCN(C(=O)c3ccco3)C2)c1)Cc1ccc2ncccc2c1 12148838 DCZVPKWXHJHGLA-DEOSSOPVSA-N 469.585 5.391 0 50 JKAA COc1cc(OC)c(OC)cc1CNc1nc(C)c(-c2ccn(CCc3cccs3)n2)s1 14962195 UOANNKYTDWNDHD-UHFFFAOYSA-N 470.620 5.257 0 50 JKAA O=C(Nc1ccc(F)cc1)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18155587 YZHQSJJXUFYLKT-SALAOISXSA-N 488.518 5.475 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H]1C[C@H]1c1ccc(Cl)cc1 20214385 DQAOXBUHSNEZLA-JKSUJKDBSA-N 481.836 6.260 0 50 JKAA OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1 20509433 JSXJQQMGYBHTLW-UHFFFAOYSA-N 471.453 6.338 0 50 JKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Cl)c1 20617573 ZGHYBPLECLCAGO-UHFFFAOYSA-N 471.344 5.674 0 50 JKAA O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 101303008 KLTSTBMEWMKVDE-HUUCEWRRSA-N 465.764 5.379 0 50 JKAA Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1C 105311236 FGCHGSXDUVWBTR-GYHMKYFYSA-N 473.998 5.255 0 50 JKAA Brc1ccc2c(c1)c1cc(Br)ccc1n2-c1cccc(-c2ccccc2)c1 147681481 ZEMYOPWQNQPGAE-UHFFFAOYSA-N 477.199 7.976 0 50 JKAA CC(C)=C1[C@H]2CC[C@H]1[C@@H]1C(=O)N(c3sc4c(c3C(=O)NC3CCCCC3)CCCCC4)C(=O)[C@@H]21 225657187 PGOZGOSYRGWFHL-VKGYTVAMSA-N 480.674 5.561 0 50 JKAA CCCCCCc1c(C)c2ccc(O[C@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(C)c2oc1=O 238937212 UGEYFXNCYJMMDU-NJDAHSKKSA-N 485.621 5.307 0 50 JKAA CN(C(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(NC(=O)[C@H]3C[C@@H]4CCCCN4C3)cc2)CC1 239761231 CJFCBDMYNMAAQG-VSRIWNGISA-N 494.079 5.951 0 50 JKAA COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)ccc1OCc1ccccc1 245392002 WMYNNKDBHMSULI-YPTKVREISA-N 451.613 5.676 0 50 JKAA CCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 254523609 HDCRAXGDAFODLS-ZOEJXKMSSA-N 472.754 8.960 0 50 JKAA CCOc1ccc(NC(=O)N2CCC3(CC2)N=C(SCC)C(c2ccc(C)cc2)=N3)cc1 263619245 XQWNXWLTTFIGOJ-UHFFFAOYSA-N 450.608 5.372 0 50 JKAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)c(OC)c1 409415391 DXMZECWIQKEUGM-RUZDIDTESA-N 473.573 5.554 0 50 JKAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)C[C@@H]3CCCc4ccc(C(=O)O)cc43)c2)c1 2325878263 JJTHZCIJPBGPLD-NRFANRHFSA-N 471.557 5.464 0 50 JKAA COc1ccc(C(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)cc1COc1cccc(Cl)c1Cl 655840 JWUCRUOCACXJIM-LJQANCHMSA-N 477.266 5.054 0 50 JKAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 673835 BSTBADYKDMQHKW-UHFFFAOYSA-N 451.331 5.055 0 50 JKAA COc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccccc2)N3)c(OC)cc1Cl 674614 HIXXYANSZXKFJT-AUUYWEPGSA-N 480.874 5.466 0 50 JKAA O=C(CSCc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)Nc1ccccc1 706431 UYABEIISWNMZKT-UHFFFAOYSA-N 469.488 5.276 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccc(OCc2ccccc2)c1 1109009 SJFBMSMCEGMFDT-UHFFFAOYSA-N 481.552 5.073 0 50 JKAA C[C@@]12C(=O)N(c3ccccc3OC(=O)c3ccccc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1179608 ZPUWDJQCCHPQML-SHEVTHERSA-N 485.539 5.693 0 50 JKAA Cc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1 2051095 KOMMVGOKHXEZTA-UHFFFAOYSA-N 481.042 6.263 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3n2)cc1 2082052 JLSZSXXRZJRWHB-UHFFFAOYSA-N 455.989 6.080 0 50 JKAA Cc1ccc(-c2nc(NC(=O)c3cccc(COc4ccc(Cl)cc4)c3)sc2C)cc1C 2111807 XQEQBGGHMSOIFT-UHFFFAOYSA-N 463.002 7.220 0 50 JKAA Clc1ccc(-c2csc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2)cc1Cl 2208190 OQRKXXPHHHOPMP-UHFFFAOYSA-N 458.222 8.214 0 50 JKAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(OCc2ccccc2)cc1 2796869 ZHSRENDBWNYDLI-UHFFFAOYSA-N 487.527 5.118 0 50 JKAA COC(=O)c1c(NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)sc2c1CCCCC2 2857469 GWDBEMZYMDLMNG-UHFFFAOYSA-N 462.946 6.285 0 50 JKAA COc1ccc(C(=O)C[C@H](Nc2ccc(Br)cc2)c2ccc(OC)c(OC)c2)cc1 2976883 JHVKQJYCBWEQPV-NRFANRHFSA-N 470.363 5.901 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Br)c4)c3)nc2c1 2978629 MZMPYJQDQDPLHO-UHFFFAOYSA-N 480.387 6.001 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1 2979949 HWCPIVDZKDSHET-UHFFFAOYSA-N 486.593 5.408 0 50 JKAA CC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(Cl)c(C)c(Cl)c1O 3190272 GRPPLTVZUQVNQK-OAQYLSRUSA-N 494.503 8.179 0 50 JKAA CCC[C@H](NC(=O)Nc1c(C(C)C)cccc1C(C)C)C(=O)Nc1c(C(C)C)cccc1C(C)C 6501221 SXJWAMRXKXIDTD-SANMLTNESA-N 479.709 8.109 0 50 JKAA O=C(c1ccco1)N1CCC[C@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 12280710 GXGXIULXBKRSDI-MHZLTWQESA-N 472.629 5.666 0 50 JKAA O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1 13491634 CPTSTFKVXWZGEV-UHFFFAOYSA-N 462.446 5.540 0 50 JKAA in-vitro c1ccc(Cn2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3cccc4cccnc34)CC2)cc1 14956340 FWNOYHFCTVATBB-SANMLTNESA-N 499.684 5.525 0 50 JKAA O=C(COc1ccc(-c2cccs2)cc1CN1CCCC1)NCc1cc2ccccc2s1 14969119 GXHSABIBDDHQJC-UHFFFAOYSA-N 462.640 5.921 0 50 JKAA COc1ccc(CN2CCC(c3nnc(SCc4ccc(F)cc4)n3C[C@@H]3CCCO3)CC2)cc1 14997901 LOGDEAJHXPSSIZ-VWLOTQADSA-N 496.652 5.277 0 50 JKAA CN(Cc1cccc(OCC[C@@H]2CCCCN2C(=O)c2cccs2)c1)Cc1cccc2cccnc12 15003280 WLHJRRIRGSUTEB-SANMLTNESA-N 499.680 6.392 0 50 JKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)c1 15005027 AGQPKZAFDBDILG-UHFFFAOYSA-N 473.580 6.015 0 50 JKAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)Cc3cccc(F)c3)CC2)cc1OC 15009289 IJOSMOADUZYFRL-UHFFFAOYSA-N 491.538 5.405 0 50 JKAA O=C1C[C@@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 15306072 JSTCAVXSSKWORT-GOSISDBHSA-N 493.938 5.480 0 50 JKAA CCOC(=O)CCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2 15770683 MDSAKWIQUWSMLC-UHFFFAOYSA-N 474.624 6.516 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCc1cc(F)ccc1F)CC3 20352169 UONFQIYLUFEQDK-FQEVSTJZSA-N 465.569 5.016 0 50 JKAA COc1ccccc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 25901700 DWNYLNRCDCTOCN-RPLLCQBOSA-N 475.375 7.398 0 50 JKAA CCCCCCC(C)(C)C(=O)O[Sn](C)(C)OC(=O)C(C)(C)CCCCCC 169794649 XKSLFMSMRRTJKN-UHFFFAOYSA-L 491.301 6.768 0 50 JKAA O=C(NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1)c1ccc(Cl)c(Cl)c1 170615645 JHQIZUDRLGFTDU-UHFFFAOYSA-N 488.172 6.123 0 50 JKAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 247797224 DECWPTMALFXWDM-OLQMUTRHSA-N 497.554 5.115 0 50 JKAA COc1cccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 328599446 SAPOOLVTRRUYGV-HSZRJFAPSA-N 471.944 5.897 0 50 JKAA CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 498035579 CGWBJJZOKGZCSJ-UHFFFAOYSA-N 488.632 5.214 0 50 JKAA in-vitro COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 1775977355 TXPHFYHHUGVWMF-NHCUHLMSSA-N 460.917 6.089 0 50 JKAA C[C@H]1CCC[C@H](C)C1n1nc(-c2ccc(N3CCCC3)cn2)nc1-c1ccc(-c2cnn(C)c2)o1 1875349301 SVNZTZWMDBYNPK-OALUTQOASA-N 471.609 5.598 0 50 JKAA COc1ccc(NC(=O)Cc2noc(-c3cccc(-c4noc(CC(C)(C)C)n4)c3)n2)cc1Cl 2325776781 YRZLEENGQHFECB-UHFFFAOYSA-N 481.940 5.218 0 50 JKAA C[C@@H](NC(=O)C[C@@H]1CCc2sccc2C1=O)c1ccc(Br)cc1Br 2325824084 ONCCULGMNDTEOF-MNOVXSKESA-N 471.214 5.286 0 50 JKAA C[C@@H](C(=O)Nc1cccc(Oc2ccc(-c3nn[nH]n3)cc2)c1)c1ccc2c(c1)Cc1ccccc1-2 2325852770 SDBRYKSBTLAPSC-GOSISDBHSA-N 473.536 5.972 0 50 JKAA COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 602343 VYDBTNADENXYSN-UHFFFAOYSA-N 460.961 5.202 0 50 JKAA biogenic,in-vivo O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C(c1ccccc1)c1ccccc1 671177 BDYGVZJQYWHZAM-UHFFFAOYSA-N 460.530 5.397 0 50 JKAA Cc1cccc(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3ccc(Br)cc3)cc2)c1C 937782 TUXSXCMPSXLUER-KRWDZBQOSA-N 467.363 5.724 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 1049447 ZZYVBNVILLTGBA-UHFFFAOYSA-N 486.977 5.187 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ccccc3n2)cc1 1073448 CRUPWYDDVOAZMF-UHFFFAOYSA-N 471.582 5.247 0 50 JKAA CC(=O)c1ccc(NC(=O)c2cc(NC(=O)C(C)(C)C)cc(C(=O)Nc3ccc(C(C)=O)cc3)c2)cc1 1085707 TVZOZBMICSLGAR-UHFFFAOYSA-N 499.567 5.581 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(Cl)cc1 1146914 FRKHFYODGQHMAY-UHFFFAOYSA-N 469.767 5.251 0 50 JKAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 1170387 KAYFXOQNAXEBRV-OAHLLOKOSA-N 495.657 5.170 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl 1172978 UNEYZECFHDXQRJ-UHFFFAOYSA-N 456.727 5.907 0 50 JKAA CCCCc1ccc(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccccc3Cl)cc2)cc1 1791563 PQIBMYYTNOIKFY-GOSISDBHSA-N 450.966 6.341 0 50 JKAA COc1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc(OC)c1O 2977811 MHFATOCICPBSAC-QHCPKHFHSA-N 474.542 5.057 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3nccnc3c2)CC1 11911356 NBJDTOOPPOSTHQ-NDEPHWFRSA-N 486.591 5.266 0 50 JKAA CCc1nc(C)c(C(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3F)cc2)o1 12072676 YRFUJDKPEXNFHX-HXUWFJFHSA-N 451.498 5.110 0 50 JKAA Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccc(OCc3ccccc3F)cc2)cc1 12447803 MPGFTGVYJPAVBS-UHFFFAOYSA-N 452.573 7.047 0 50 JKAA Cc1ccsc1C(=O)N(Cc1cccc(OCCc2scnc2C)c1)C[C@@H]1CCCO1 15007696 FJANNUABUZOHQF-NRFANRHFSA-N 456.633 5.264 0 50 JKAA c1ccc(CO[C@@H](C[C@@H](OCc2ccccc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1 18284381 HOOUCNLRFIMCNX-ISILISOKSA-N 490.567 5.697 0 50 JKAA CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 20214760 RPEZZIJCUOFPMD-UHFFFAOYSA-N 476.052 5.458 0 50 JKAA COc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1 169691359 UBFAXXXAXDGWSL-HWBMXIPRSA-N 479.989 5.148 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(OC)c2OC)cc1 248250443 PALBUUIYSYRYJD-OFVILXPXSA-N 450.922 5.608 0 50 JKAA C[C@H](OC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cccc(Br)c1)C(Cl)=C(Cl)Cl 253387560 UZMLTHKDUIBTGY-ZLKJLUDKSA-N 481.601 5.787 0 50 JKAA CCCCNc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)s1 253395611 XXZMLYRWCUGFLL-BYZHCKJZSA-N 497.646 5.851 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 253499302 FASZIBYTQUHVDL-BQAUMETFSA-N 497.720 6.332 0 50 JKAA biogenic COc1ccc([C@@H]2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5Cl)c4s3)C2)cc1 1776002875 JSGMNLLRZLRXPC-QGZVFWFLSA-N 451.979 5.687 0 50 JKAA COc1cccc(NC(=O)CC[C@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)c1 1857525540 FZLYZYQGEJXUFV-CVFRBPOXSA-N 497.720 6.041 0 50 JKAA Cc1nc(N(C)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@H]4C3)C2)c2c(C)c(C)sc2n1 1875336746 LULJKZVIEZSCNI-FNAHDJPLSA-N 454.684 5.650 0 50 JKAA CC[C@H](C)[C@H](NC(=O)Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)c1nc2ccccc2[nH]1 2049513378 KTDHBRHLJOVQAI-SOKVYYICSA-N 481.552 6.151 0 50 JKAA O=C(COC(=O)c1ccc(-n2cnc3ccccc32)cc1)Nc1cccc(CSc2ccccn2)c1 2325875301 MSFCXAQTSCOPFY-UHFFFAOYSA-N 494.576 5.508 0 50 JKAA COc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 1074914 LBHGKDXUPAUIFY-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3)nn12 1116860 KVNMUOXASHIHIE-UHFFFAOYSA-N 480.347 5.436 0 50 JKAA CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1 1148314 NRTVXXCJLWBRES-LJQANCHMSA-N 484.643 5.171 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCC[C@@H]4c4cccnc4)c3n2)cc1 1425493 JIMMVIPBLRQVGB-OAQYLSRUSA-N 465.479 5.486 0 50 JKAA COc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccc(Cl)cc23)cc1 2079500 GWBGOZDGBGMILI-UHFFFAOYSA-N 459.929 6.220 0 50 JKAA O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)NCCOc1ccc(Cl)cc1 2223325 AOJIDUPTTFZDNB-UHFFFAOYSA-N 498.029 5.489 0 50 JKAA O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc(O)cc2)N1Cc1ccccc1 2705009 YOYHSBVVGYXMCF-NRFANRHFSA-N 462.299 5.007 0 50 JKAA O=C(Nc1ccc(Br)c(Cl)c1)c1cc2cc(Br)ccc2oc1=O 2736118 FIKNVXLPJREWKR-UHFFFAOYSA-N 457.505 5.224 0 50 JKAA COc1ccc(CC(=O)Nc2sc(C)c(-c3ccc(C(C)(C)C)cc3)c2C(N)=O)cc1OC 2761709 ILYYGHMLOSYSFW-UHFFFAOYSA-N 466.603 5.318 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)c(C)cc4o3)c2C)cc1OC 2836282 KUEVPHPJJOHVLH-UHFFFAOYSA-N 475.570 5.564 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1 2838329 VOKFVGAORJDIHY-UHFFFAOYSA-N 487.021 5.307 0 50 JKAA O=C(O)c1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)[nH]2)cc1 2908735 FSYMCIOQZZRFBL-UHFFFAOYSA-N 498.174 6.634 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 2984995 QWHYYMVXCQQDNG-SFHVURJKSA-N 462.615 6.412 0 50 JKAA CC(C)c1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)cc1 8455327 HSJCLUDQCDKMOW-DEOSSOPVSA-N 459.443 5.446 0 50 JKAA CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccc2)n2nc(SCc3ccccc3Cl)nc2N1 8591413 JNXIABFWJOSCPZ-JOCHJYFZSA-N 489.004 5.546 0 50 JKAA CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 9044089 KGOKIFSOXNVUGO-ISKFKSNPSA-N 483.793 6.744 0 50 JKAA CC(=O)Nc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc1 11790491 FIJJELNYZGHWGS-UHFFFAOYSA-N 497.570 5.643 0 50 JKAA COc1ccc(OC)c(NC(=O)c2cc3cc(C4(O)CCN(C[C@@H]5CC=CCC5)CC4)ccc3o2)c1 12155728 IYDGEEOHDBPYHZ-HXUWFJFHSA-N 490.600 5.342 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(C(C)=O)cc4)c(Cl)c3n2)cc1 12380147 JPYHHKXHTYGFAQ-UHFFFAOYSA-N 488.853 5.532 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccccc3C)cnc2n1Cc1ccccc1 14744156 WSFWVJSGANFPKQ-UHFFFAOYSA-N 494.551 5.637 0 50 JKAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 14990688 NMTDRQURQVUWDA-SANMLTNESA-N 483.031 5.117 0 50 JKAA O=C([C@@H]1CCCO1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccsc2)C1 15000951 TXPCHGLCDTWBNY-QFIPXVFZSA-N 469.990 5.548 0 50 JKAA Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 20616176 SQHDVHAIWKPHLU-UHFFFAOYSA-N 485.894 5.560 0 50 JKAA CCc1ccc(NC(=O)CSCCCCCCSCC(=O)Nc2ccc(CC)cc2)cc1 25558550 GQCOQSGYEBZZNS-UHFFFAOYSA-N 472.720 6.415 0 50 JKAA COc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 25578110 OZQUFMTZLYSPGR-SHQCIBLASA-N 485.381 6.853 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 25578312 ORAFLQAYYOEGGP-ZJSXRUAMSA-N 487.770 6.408 0 50 JKAA COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1Br 25583068 ATCUOHJHVRZVGX-YADARESESA-N 479.330 5.429 0 50 JKAA COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c1 226820758 JAKSDEKBLIRJKK-BHDDXSALSA-N 469.324 5.053 0 50 JKAA COc1ccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1 245241437 DPGGBJAWSFEQMS-JSVZATNISA-N 494.638 5.115 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2C(=O)C[C@]2(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]32)C1 257347393 GXAQRLICWHEFJU-KXOCHVRCSA-N 470.694 6.419 0 50 JKAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3cc(C)cc(C)c3)CC2=O)cc1 334163322 YQTCMMMUKSCCBD-UPVQGACJSA-N 499.611 5.012 0 50 JKAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)ccc1OC(C)C 888088753 PRIHTAVGLLOLRM-AREMUKBSSA-N 487.600 5.943 0 50 JKAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)c(OC)c1OC 888089867 LTAAJKPACZDCJK-QHCPKHFHSA-N 489.572 5.173 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1Cl 1857799542 JKQLTWIDMVBJKS-HXUWFJFHSA-N 490.003 5.902 0 50 JKAA Cc1c(C(=O)N2CCC[C@]2(C)Cc2ccc(Cl)s2)nnn1-c1ccc(OC(C)C)cc1 2325839690 BFRYJUMDZYZWMR-HSZRJFAPSA-N 459.015 5.315 0 50 JKAA COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)C[C@H](CN)c1ccc(Br)s1 2325860373 FWIDZNXTJGNEHG-CQSZACIVSA-N 485.407 5.134 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2)S(C)(=O)=O)cc1C 1145245 CZTWEJQFPPFJHA-UHFFFAOYSA-N 484.621 6.189 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccc(Cl)cc2)cc1 1307065 CYACDZVWGRTGTH-UHFFFAOYSA-N 479.005 5.944 0 50 JKAA COC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)c1 2089631 FEMZWYHTPNPYIZ-UHFFFAOYSA-N 461.315 5.703 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccncc3)c2C(=O)Nc2ccccc2Cl)C1 2182413 MJKONMVWKAYDSH-MRXNPFEDSA-N 468.022 6.452 0 50 JKAA Cc1ccc(-n2c(=O)c3c(n4c(SC(C)C)nnc24)-c2ccccc2CC32CCCC2)cc1 2301917 JOENQGHIWMBZOC-UHFFFAOYSA-N 456.615 5.724 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)c3ccccc3n2)cc1 2734355 KJBNLNCWYJSNEL-UHFFFAOYSA-N 455.970 7.239 0 50 JKAA COc1ccc(C(=O)NCc2cc3ccccc3[nH]2)cc1COc1ccc(Br)cc1 2760756 HNEWKTOJVLBFFR-UHFFFAOYSA-N 465.347 5.448 0 50 JKAA O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccc(Cn2cc(Cl)cn2)cc1 2794823 XYOUVLYBQWJABT-UHFFFAOYSA-N 460.893 5.562 0 50 JKAA COc1cccc(C(=O)Oc2ccc(/C=C3/N=C(c4ccccc4)OC3=O)cc2Br)c1 2825239 DCUNMJZPSVJERD-DEDYPNTBSA-N 478.298 5.021 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccccc1Cl 2840304 KOZNWNCPMVWQLK-UHFFFAOYSA-N 476.216 6.309 0 50 JKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccccc1C(F)(F)F 2865689 AXBSUZCXKNTTHC-UHFFFAOYSA-N 491.585 6.733 0 50 JKAA COc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3-c3ccccc3)n2)cc1 2875334 VGQRDOPQKGOGNV-UHFFFAOYSA-N 476.583 5.415 0 50 JKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccc(Br)c1 2982289 JGDNESIEGIYXFJ-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA O=C1N/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1Cc1ccc(F)cc1 9260498 HOSXLSYSAZIYMR-LPYMAVHISA-N 481.321 5.260 0 50 JKAA CCCC(=O)N1CCN(c2ccc(NC(=O)COc3cc(C)ccc3C(C)C)cc2Cl)CC1 9355125 NWJVHVPPEUCFKH-UHFFFAOYSA-N 472.029 5.238 0 50 JKAA COCc1ccc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@H]3CCCO3)CC2)o1 11782874 RCMWTNBZRILFHA-JOCHJYFZSA-N 488.698 5.249 0 50 JKAA COc1ccc(-c2nc3cc(F)ccc3cc2CN(C(=O)c2cc(C)c(C)[nH]c2=O)C2CC2)cc1 11880742 FNQMITKFVDNDPL-UHFFFAOYSA-N 471.532 5.159 0 50 JKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1 12040332 URYOJVOOKYRIGL-UHFFFAOYSA-N 476.001 6.021 0 50 JKAA Cc1ccc2nc(N(C)Cc3ccn[nH]3)c(CN(C[C@@H]3CCCO3)C(=O)c3sccc3C)cc2c1 12246596 ZNDLEXIKVXGYQK-QHCPKHFHSA-N 489.645 5.094 0 50 JKAA COc1ccc(CN(C(=O)Cc2csc(C)n2)C2CCCC2)cc1OCc1cccs1 14971938 CXWSFNQSQGGOGL-UHFFFAOYSA-N 456.633 5.615 0 50 JKAA O=C(Nc1ccc(SC(F)F)cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1 15769886 DSJMJHJZRAJYPG-ZHZULCJRSA-N 458.917 6.064 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1cccc(NC(=O)c2cccs2)c1 16361991 ORXADNPOJBYVON-UHFFFAOYSA-N 453.633 5.420 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@@H](c1ccccc1)O2 36372522 LXIOLTDXJFCNKD-RBBKRZOGSA-N 474.185 6.998 0 50 JKAA CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCCc1c[nH]c2ccc(O)cc12 104847471 QJDNHGXNNRLIGA-CGRWFSSPSA-N 462.678 7.678 0 50 JKAA CCCC[C@H](CC)C[Si](C[C@@H](CC)CCCC)(C[C@@H](CC)CCCC)C[C@@H](CC)CCCC 169818801 LUWIGHUDKAFTPP-YDPTYEFTSA-N 480.982 12.301 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5OC([C@@H]6C[C@H](C)CN6C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 253499987 SUEGNJCEKLWPFO-SXZNNPJNSA-N 495.704 6.037 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H](CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)[C@@]3(O)CC[C@@]2(O)C1 257348876 JQIZBFLJEBDADR-PDCFPWRDSA-N 474.726 6.435 0 50 JKAA CC(=O)[C@@H]1N2c3ccccc3C=C[C@@H]2[C@H](C(=O)c2ccc(CC(C)C)cc2)[C@]12C(=O)Nc1ccccc12 1772492287 QRJCLNLFKPMBOQ-CGBJDRFBSA-N 490.603 5.447 0 50 JKAA CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1 1848443584 DOAJFZJEGHSYOI-UXJKFVGFSA-N 476.742 5.712 0 50 JKAA O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2Cl)oc1NC[C@@H]1CCCO1 1857800346 FQISPKDWTPAWFZ-AWEZNQCLSA-N 453.347 5.072 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCCN1C(=O)c1cc(O)nc2ccc(Cl)cc12 1875340639 LHXKWUZJPUKLIK-LJQANCHMSA-N 478.763 5.534 0 50 JKAA COC(=O)[C@@](C)(NC(=O)[C@H](c1ccccc1)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 1875347071 QEYQEZLXZXDFEN-QPPBQGQZSA-N 476.787 5.983 0 50 JKAA OC1CCN(c2ccc(-c3nc([C@@H]4CCCCO4)n(Cc4cc(Cl)ccc4Cl)n3)cc2)CC1 1875348574 VUSSVLAGELFVCC-QHCPKHFHSA-N 487.431 5.503 0 50 JKAA COc1cc(NC(=O)c2cc(I)ccc2Cl)ccc1NC(=O)c1ccco1 677699 WFZNSJWLTPFECY-UHFFFAOYSA-N 496.688 5.051 0 50 JKAA CC(C)C[C@H](C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)N1C(=O)c2ccccc2C1=O 943772 SPBYALBLSBCOHM-LJQANCHMSA-N 498.402 5.222 0 50 JKAA O=C(CCC(=O)OCc1c(F)cccc1Cl)Nc1ccc(Br)c2cccnc12 1116083 GILMNOWANIVECZ-UHFFFAOYSA-N 465.706 5.252 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccccc1 1144878 BZJMOIDQNXPLOZ-UHFFFAOYSA-N 451.777 5.112 0 50 JKAA CCc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 1147790 RNSHEJKEZZUDSJ-UHFFFAOYSA-N 470.594 5.897 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccc(Cl)cc1 1147929 XDPUQONWMHVMTK-UHFFFAOYSA-N 486.222 5.765 0 50 JKAA CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c1 1148146 BUURLNOOYJHNRC-UHFFFAOYSA-N 467.978 5.394 0 50 JKAA Cc1cc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)ccc1Br 1172123 BUHAECUJFQINKT-UHFFFAOYSA-N 465.303 5.589 0 50 JKAA COc1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1NC(=O)c1ccco1 1217608 IETQXHPMTAUPQL-UHFFFAOYSA-N 471.296 6.360 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(Br)cc1 1868521 HBJPRFKBZAYROX-UHFFFAOYSA-N 468.401 5.853 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)Nc1cccc(Cl)c1 2105412 QCRJWMNRDNXTJT-UHFFFAOYSA-N 469.777 7.196 0 50 JKAA CCOc1ccccc1N1C(=O)C[C@@H](Sc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)C1=O 2332974 ZWPSBXBJQYRNDB-JOCHJYFZSA-N 489.984 5.773 0 50 JKAA O=P(Oc1cccc2cccnc12)(Oc1cccc2cccnc12)Oc1cccc2cccnc12 2584396 RFZXFOYQOFYOKR-UHFFFAOYSA-N 479.432 6.976 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)sc(C(=O)Nc2ccccc2)c1C 2678486 NCSBNXBVEDFAHP-RHSMWYFYSA-N 495.428 6.015 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccn(Cc5ccc(F)cc5)n4)c3n2)cc1 2769445 YUXNXIVTPCLGPX-UHFFFAOYSA-N 476.462 5.279 0 50 JKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1ccc(-c2ccccc2)cc1 2828342 VSRWHBVHPXANQN-UHFFFAOYSA-N 451.551 5.733 0 50 JKAA O=C(CSc1nnc(-c2ccc(Br)cc2)o1)c1ccc(Oc2ccccc2)cc1 2843465 QCWPRHCDOYLMMT-UHFFFAOYSA-N 467.344 6.266 0 50 JKAA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1)OCc1ccccc1 2860306 PODWVIXNCKDPAZ-QHCPKHFHSA-N 492.373 5.407 0 50 JKAA CC(=O)c1cccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 2885331 LPQQVALDLZPCNO-UHFFFAOYSA-N 491.396 5.338 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N2CCCCCC2)C1 2985774 TWSFLMZUPFYLKS-KRWDZBQOSA-N 456.627 6.307 0 50 JKAA O=C(c1ccccc1Cl)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(F)cc1 8440008 UXFLEXJFWZTTAF-NRFANRHFSA-N 457.730 6.233 0 50 JKAA CCCCN(CCCC)c1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCOCC2)n1 8857511 MVRUEPACENHJOU-UHFFFAOYSA-N 484.979 5.026 0 50 JKAA COc1cccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccc(F)cc3)s2)c1 8913827 CJIDLKPONNSDRT-UHFFFAOYSA-N 466.563 6.289 0 50 JKAA Cc1ccc(CCC(=O)N2CCOc3c(cc(-c4ccccc4C)cc3O[C@@H]3CCOC3)C2)cc1 11869077 XVXANUKKZVFBGW-AREMUKBSSA-N 471.597 5.492 0 50 JKAA COc1cc(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccco3)C3CC3)CC2)ccc1F 12037181 JTDSMVVARPYUJI-SANMLTNESA-N 476.592 5.555 0 50 JKAA COc1ccc(CSc2nnc([C@@H](Cc3ccccc3)NC(=O)c3cccc(Cl)c3)n2C)cc1 12218173 JBQOQJGSLDBOEG-HSZRJFAPSA-N 493.032 5.483 0 50 JKAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@H](NCCC1=CCCCC1)C3 12457065 QMQGSSCCFBKWIU-NRFANRHFSA-N 463.647 5.047 0 50 JKAA C[C@@H](c1nccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1cccc(Cl)c1 14881866 ZYMZUARACXLSBN-IBGZPJMESA-N 492.044 6.674 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc4c(c3)OCO4)nc21 20602929 QZSPZHJFCWFMRV-UHFFFAOYSA-N 469.469 5.175 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1Br)O2 36372515 FZHYSUUOLZKSHD-RBBKRZOGSA-N 474.185 6.998 0 50 JKAA C1=C(Sc2ccccc2)C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1 43762970 XXZMZOYVTGRVCA-MHZLTWQESA-N 450.603 7.418 0 50 JKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2NCCCCCCN1C(=O)CCC1=O 199711498 CJHWFIUASFBCKN-KPTFLJRUSA-N 466.666 5.219 0 50 JKAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(Cl)c4)[C@H]3C2=O)cc1 245309127 BLEWUOTVXDZSIJ-WXFUMESZSA-N 462.933 5.180 0 50 JKAA Cn1c(CCN2CC(O)=C(c3nc(-c4ccc(Br)cc4)cs3)C2=N)nc2ccccc21 252527471 CPWGCWVDMLOSLH-UHFFFAOYSA-N 494.418 5.264 0 50 JKAA CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@@]23C)O1 253624626 PVLHOJXLNBFHDX-XCFDASMKSA-N 460.743 6.741 0 50 JKAA endogenous,in-man CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@H]32)C1 257356219 GXAQRLICWHEFJU-BPFLBDCZSA-N 470.694 6.419 0 50 JKAA O=[S@](O)(=Nc1nc2ccccc2nc1-[n+]1cccc(Cc2ccccc2)c1)c1ccc(Cl)cc1 334156932 ONXJWAJZMDSPIJ-UHFFFAOYSA-O 487.992 5.782 0 50 JKAA CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](OC(=O)CCC)[C@@H](NC(C)=O)[C@@]4(C)CC[C@@H]32)C1 1772492252 JRXLFNJQTLWQPW-RRXOUZGZSA-N 487.681 5.488 0 50 JKAA Cc1ccccc1NC(=O)c1cc2ccccc2cc1OS(=O)(=O)c1c(C)ccc2ccccc12 2325871209 BTVSSFFWGHJEOG-UHFFFAOYSA-N 481.573 6.630 0 50 JKAA COC(=O)c1ccccc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 650604 OAVFWKXKMXNVSE-CYBMUJFWSA-N 461.465 5.068 0 50 JKAA O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1ccc(COc2ccccc2Br)cc1 650857 IXMFNYWYQHOGHH-UHFFFAOYSA-N 469.766 6.093 0 50 JKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)c3)nc2c1 881552 NFIRNOQNNLGSSL-UHFFFAOYSA-N 461.543 5.201 0 50 JKAA COc1cc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)c(OC)cc1Cl 1066907 FATBOFIEOKQLES-UHFFFAOYSA-N 453.149 5.952 0 50 JKAA CCc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1 1122066 WGISPXNBGRQINE-UHFFFAOYSA-N 463.386 5.390 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cccc(Cl)c2C)cc1 1137235 GCELKRDZEXMKHY-UHFFFAOYSA-N 464.921 5.069 0 50 JKAA CCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1 1161057 MDFHSZOHUICUFE-RUZDIDTESA-N 464.359 5.019 0 50 JKAA COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2-c2ccccc2)C3=O)c(OC)c1 1206350 UIYFVQRVZCRGOY-UHFFFAOYSA-N 478.504 5.424 0 50 JKAA Cc1cccc(N2C(=O)c3ccc(NC(=O)C(c4ccccc4)c4ccccc4)cc3C2=O)c1C 1207441 JKUPNSGKRKKGCR-UHFFFAOYSA-N 460.533 5.875 0 50 JKAA COc1cccc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1 2259133 CODZRXMMXMIVMJ-UHFFFAOYSA-N 481.375 5.075 0 50 JKAA CC[C@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 2354534 BBAVCFKEMDLJLE-LBPRGKRZSA-N 451.379 6.581 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)c2C(N)=O)C1 2753924 BYZCSUMPAGZQNR-CQSZACIVSA-N 485.565 5.168 0 50 JKAA Cc1c(Cl)cccc1NC(=S)NC(=O)c1cc(I)ccc1Cl 2864073 GISVCWSZXQMAPW-UHFFFAOYSA-N 465.143 5.033 0 50 JKAA CCCCOc1ccc(NC(=O)CSc2nnc([C@@H](O)c3ccccc3)n2-c2ccccc2)cc1 3000787 GLTAOVIJIRLTQS-VWLOTQADSA-N 488.613 5.259 0 50 JKAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 6270543 AGFSYEDPPLKKOG-UHFFFAOYSA-N 472.353 5.595 0 50 JKAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)[C@H]1OCc1ccccc1 12207047 RDJWZFSMCRBPEA-WDYNHAJCSA-N 493.607 5.118 0 50 JKAA COc1ccc(C2(C(=O)N[C@@H](C)c3nnc(SCc4ccccc4C)n3C)CCCC2)cc1 12281182 AXBDCVWRUZZFJN-IBGZPJMESA-N 464.635 5.114 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1 12338195 QOUTUJZLONDXCR-HHHXNRCGSA-N 498.652 5.170 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 12454381 KHJGSJVITIAHLY-XMMPIXPASA-N 476.671 5.348 0 50 JKAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN([C@H](C)CCc2c[nH]c3ccccc23)CC1 14989737 XABFNTDFEFFLKN-PIKZIKFNSA-N 479.640 5.056 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1 14992368 PSOVUJJZPBZYHX-MHZLTWQESA-N 464.581 5.331 0 50 JKAA CCc1c(-c2nnc(SCc3csc(-c4ccc5c(c4)OCO5)n3)n2CC)csc1C 20191700 CNUWOOCCRWFRBU-UHFFFAOYSA-N 470.645 6.042 0 50 JKAA Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(Cl)cc2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)cc1 245241443 DPTHAGGFFIWJGR-XJMQMAFPSA-N 497.085 6.163 0 50 JKAA CCc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 251983980 GSQJNZBAMQEOBT-VWNXMTODSA-N 451.339 6.393 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 253499066 CNHACNVJEKRLHF-RJIFUHFUSA-N 455.683 5.761 0 50 JKAA biogenic CCSC1=NC2(CCN(C(=O)Nc3cccc(Cl)c3C)CC2)N=C1c1ccc(C)cc1 263615818 FIFHQYBPJZATHG-UHFFFAOYSA-N 455.027 5.935 0 50 JKAA Cc1c(C(=O)Nc2cccc(CNC(=O)OC(C)(C)C)c2)cnn1-c1ccc(Br)cc1 1875254125 AXMXINXPHIQGMM-UHFFFAOYSA-N 485.382 5.220 0 50 JKAA C[C@@H]1C[C@H](CC(=O)N[C@@H]2CN(c3nc4cccc(F)c4s3)[C@H]3CCCC[C@@H]23)CC(C)(C)C1 1875336702 LIFLSONRAHEPCL-CEMPCABHSA-N 457.659 6.152 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 674402 SENRSTGLSNQPRD-CJNGLKHVSA-N 456.877 5.519 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3cc(Cl)ccc3C)o1)N(C(C)=O)c1ccccc1-2 683341 RPDSVFSAFCDLIG-HSZRJFAPSA-N 478.961 5.926 0 50 JKAA Cc1cc(Cl)cc(Br)c1OCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 1074979 IEVPTQPYDMQHPE-UHFFFAOYSA-N 499.792 5.285 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 1111959 DQAVMHPEGRKBOO-UHFFFAOYSA-N 450.347 5.747 0 50 JKAA COc1ccc(CN(CC[C@@H](c2ccccc2)c2ccc(OC(C)C)cc2)C(C)=O)cc1OC 1121109 JCCHFXAYWUOLDW-MHZLTWQESA-N 461.602 6.062 0 50 JKAA biogenic Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1 2079332 WXYSNCIETGWGRM-KRWDZBQOSA-N 474.354 6.401 0 50 JKAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1cccc(Cl)c1Cl 2749574 JAORFFYRGAUXCQ-UHFFFAOYSA-N 460.169 6.380 0 50 JKAA CCOc1ccc2ccccc2c1C(=O)Nc1scc(-c2ccccc2Cl)c1C(=O)OC 2759765 LRAOHFNVNWATGF-UHFFFAOYSA-N 465.958 6.659 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N(C(C)=O)c1ccccc1-2 2977930 XCMPQPRDWOFQEL-DEOSSOPVSA-N 492.645 6.005 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 2982655 ABQDGWWZIVYASW-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA O=C(O)c1cc(C(=O)O)cc(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(Cl)cc2)c1 4583878 QUSVDACMJIIECE-OAQYLSRUSA-N 455.297 5.746 0 50 JKAA CCOc1ccccc1NC(=O)CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12 8596059 GQHZVPBLGWXGSF-UHFFFAOYSA-N 465.619 5.173 0 50 JKAA CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1ccc(F)cc1 11789620 PHTUYTCKKRKNNV-PKTZIBPZSA-N 494.661 5.168 0 50 JKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1sc2cc(Cl)ccc2c1Cl 12360109 CKAZKPKQGGDAEV-UHFFFAOYSA-N 472.784 7.657 0 50 JKAA COc1ccc(OC)c([C@@H]2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)c1 13124568 OPVSAEQTOOVKEQ-SANMLTNESA-N 468.557 5.707 0 50 JKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)c12 13961220 YCHMPGBKKGODBP-UHFFFAOYSA-N 458.390 5.554 0 50 JKAA O=S(=O)(Cc1ccccc1)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 14981951 JZOIXGNNAARDSN-JOCHJYFZSA-N 493.551 5.074 0 50 JKAA COc1ccc(C(=O)N(Cc2ccc(OC)c(OCc3cccs3)c2)C2CCCC2)c(OC)c1 15000176 ZNOQGGRPGGHRIN-UHFFFAOYSA-N 481.614 5.938 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 19771267 NKPARCVBONESBN-WJOKGBTCSA-N 482.023 7.076 0 50 JKAA Cc1cc(C)n(-c2cccc(C(=O)NCc3nnc(SCc4ccccc4F)n3CC(C)C)c2)n1 20865848 MFXZNLCZEFNJCM-UHFFFAOYSA-N 492.624 5.098 0 50 JKAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccc2cccnc12)S(=O)(=O)c1ccc(C)cc1 22033878 MBPYSTUXJFUPBF-UHFFFAOYSA-N 495.988 5.039 0 50 JKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 25572940 XMIILQIRQFSVGO-IFMALSPDSA-N 457.730 6.484 0 50 JKAA COc1ccc(OC)c(CN2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)c1 55575634 JUECWUCMQDXOKX-UHFFFAOYSA-N 456.542 5.322 0 50 JKAA C[C@H](C[C@@H](C)CC1(C)c2ccccc2-c2ccccc21)CC1(C)c2ccccc2-c2ccccc21 71782714 LEBUIFYYDUCTEL-JWQCQUIFSA-N 456.673 9.402 0 50 JKAA C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3c(F)cc(N)cc3F)cc(Cl)nc21 214486612 PVARKZUMVVMKHJ-UHFFFAOYSA-N 493.936 6.674 0 50 JKAA C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 229845432 ZXMMZGLBCBZYHY-QWHCGFSZSA-N 486.325 5.262 0 50 JKAA Cc1ccccc1Oc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1 239402527 QTNVTSHMPDUSLU-BSFRLUPGSA-N 490.559 5.597 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1OC 245255847 LVFRZAGWOFTRND-RDPSFJRHSA-N 465.347 5.709 0 50 JKAA COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4c3c(C)cc3oc(=O)cc(-c5ccccc5)c43)cc2c1 253623929 TXBQVGUZCFFLKH-FQEVSTJZSA-N 479.488 5.472 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)C[C@@H](O)[C@@H]32)C1 257350698 ZIXFYFURYSAVIY-JFGJOWOFSA-N 458.727 7.320 0 50 JKAA NC(=O)N[C@@H](CC(=O)Nc1ccc(Nc2ccccc2)nc1)c1cccc(Oc2ccccc2)c1 1875318839 WODUCSRVCIHJCK-DEOSSOPVSA-N 467.529 5.356 0 50 JKAA FC(F)(F)CN1CCC(Cc2nc(-c3ccc4ccccc4c3)nn2[C@@H]2CCCSC2)CC1 1875347627 AHJCEJOJEBLSQU-JOCHJYFZSA-N 474.596 5.983 0 50 JKAA CN([C@H](c1ccccc1)c1ccc(F)cc1Cl)S(=O)(=O)c1ccc(Br)o1 2325817668 KBMIMZSHLPSMPL-GOSISDBHSA-N 458.736 5.245 0 50 JKAA CN(Cc1ccc(-c2cccnc2)c(F)c1)C(=O)[C@@H]1C[C@]12CCc1cc(-c3cnn(C)c3)ccc12 2325828896 UTDZBLDULLYWHV-WNJJXGMVSA-N 466.560 5.151 0 50 JKAA CCn1cc(CC(=O)Nc2cc(-c3cccc(Cl)c3)nn2-c2ccccc2)c2ccccc21 2325843120 VSMURNQJFASIOD-UHFFFAOYSA-N 454.961 6.349 0 50 JKAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Br)c(Cl)c1 1058695 YWANVNBCYAZROL-UHFFFAOYSA-N 497.773 5.076 0 50 JKAA O=C(Nc1cccc(F)c1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1115978 BFYBKUAKLMQMNE-UHFFFAOYSA-N 460.530 5.474 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc5ccccc5o4)cc3n2)cc1Cl 1167065 DSNKYIPDUHDTMF-UHFFFAOYSA-N 491.960 5.264 0 50 JKAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 2223469 SJEPDJBDFINRLT-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA CC(C)OP(=O)(OC(C)C)[C@@H](Nc1ccc(Br)cc1)c1c[nH]c2ccccc12 2464399 WMCDKHWANXGSHL-OAQYLSRUSA-N 465.328 7.084 0 50 JKAA CCOc1ccc(-n2c(SCc3ccc(C)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2506983 OAMHUXLDQIQTSB-UHFFFAOYSA-N 462.640 6.325 0 50 JKAA CCOC(=O)c1c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)sc2c1CC[C@H](c1ccccc1)C2 2759170 IDFABLDGLFEHHJ-SFHVURJKSA-N 498.044 6.647 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(Br)ccc3n2)cc1 2789041 BSENKHLDGMVTPK-UHFFFAOYSA-N 453.380 5.479 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1cc(OCC)ccc1Br)Nc1ccccc1-2 2823678 IOXWCFFBLWJIDH-IBGZPJMESA-N 473.396 5.705 0 50 JKAA Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 2860473 UEEODXFGFLTETB-UHFFFAOYSA-N 462.493 5.053 0 50 JKAA O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)Nc1ccccc1-c1ccccc1 2865821 JLHSRVGZJLOWNS-UHFFFAOYSA-N 482.634 6.317 0 50 JKAA C[C@@H]1CN(C(=O)C(C(=O)N2C[C@@H](C)c3ccccc32)C23CC4CC(CC(C4)C2)C3)c2ccccc21 4031174 ZNHBSNNVAAYVRS-WEZDRNNJSA-N 468.641 6.120 0 50 JKAA O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccccc1 9007577 UKHXFNMEESCBBU-HSZRJFAPSA-N 499.954 5.803 0 50 JKAA Cn1c2ccccc2c2cc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)Nc3cccc(F)c3)ccc21 11790455 NHUPIKNQZUDPGX-QHCPKHFHSA-N 455.533 5.352 0 50 JKAA O=C(Cc1ccsc1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2cccnc2)C1 11791216 CXIHDOOSBDVCET-UHFFFAOYSA-N 491.012 6.006 0 50 JKAA O=C(CCCc1cccs1)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 11868583 GQASZJULUQWIRT-WJOKGBTCSA-N 497.660 6.358 0 50 JKAA O=C(/C=C/c1cccs1)N1CCC(n2c(-c3cccc4ccccc34)nc3cccnc32)CC1 11911829 QFIHRGVODSGNFG-OUKQBFOZSA-N 464.594 6.190 0 50 JKAA COc1cc(OC)cc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)c1 12282293 FYZHHOYQDGHDJK-XMMPIXPASA-N 481.614 5.208 0 50 JKAA O=S(=O)(Nc1ccc(Sc2ccccn2)c(Cl)c1)c1ccc2c(c1)Cc1ccccc1-2 12377174 HWINSQSZADBLRL-UHFFFAOYSA-N 464.999 6.258 0 50 JKAA COc1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1 12558316 PVJMNSFNRODTLR-SSEXGKCCSA-N 470.576 6.904 0 50 JKAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3sccc3C)c(N3CCCC3)nc2c1 14996293 CPXOFVWCFMDXHS-QFIPXVFZSA-N 465.619 5.035 0 50 JKAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC[C@@H]4c4cccs4)cc3n2)c1 15670987 NPRWWZGUIZHPJE-GOSISDBHSA-N 472.492 5.463 0 50 JKAA C[C@H]1CCC[C@H](C)N1C(=O)c1ccccc1NC(=O)c1ccccc1SCc1ccccc1 16193090 WFFRWUREKXVZHK-SFTDATJTSA-N 458.627 6.634 0 50 JKAA CCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OCC 18093840 VZJWMWSHTCKURJ-QHCPKHFHSA-N 453.608 5.004 0 50 JKAA O[C@@H](COc1ccc(-c2ccccc2)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 23473247 HQMHJHGQTPJNLZ-SSEXGKCCSA-N 478.636 5.501 0 50 JKAA COc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1OC 25582428 ARUPKOGSKKPBID-HYBUGGRVSA-N 455.341 6.253 0 50 JKAA Clc1c(Cl)c(Br)c(Br)c(Br)c1Br 71782738 YYFANMZCDXZWRE-UHFFFAOYSA-N 462.588 6.043 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@H](c1ccc(Br)cc1)O2 100707859 FTEWZNXBIBXQGM-PXNSSMCTSA-N 480.214 7.060 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@]6(CC[C@H](C)CN6C(C)=O)[C@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 253527806 CUIHFVBXGFUGAP-OQFZOCDJSA-N 497.720 6.117 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](C(=O)O[C@@H]5C=C[C@@H]6[C@H]7CC[C@@H](C7)[C@H]56)[C@@H]4CC[C@@H]32)C1 253612215 CHZMTBWMPMVSCS-GMMCZMHUSA-N 478.673 6.251 0 50 JKAA COc1cc(OC)cc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)c2ccccc2Cl)c1 328599784 UEGYLPKYWDRJEC-QHCPKHFHSA-N 480.948 5.366 0 50 JKAA O=C(NCc1ccc2nc(O)oc2c1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302611 YSOSBDNRGUHOKQ-XMMPIXPASA-N 489.403 5.038 0 50 JKAA Cc1ccc(CO[C@H](C)c2nc(-c3ccncc3)nn2Cc2ccc(C(F)(F)F)cc2)cc1 1875347566 PYQKDMKNAFZVTL-GOSISDBHSA-N 452.480 5.993 0 50 JKAA CC(C)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 1062637 WTRDQXXAEGUYMV-MRXNPFEDSA-N 455.407 5.156 0 50 JKAA CCOc1ccc(CCNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)cc1OCC 1080167 CFTITSWDARHAQT-UHFFFAOYSA-N 463.603 5.474 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(OCc2ccccc2)c1 1100129 QNGUZJCGPKRIOC-UHFFFAOYSA-N 456.464 5.373 0 50 JKAA C[C@@]12C(=O)N(c3ccccc3OC(=O)c3ccccc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1179610 ZPUWDJQCCHPQML-BGHQWVRUSA-N 485.539 5.693 0 50 JKAA O=C(Cc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 1183554 IBYCDUNWWGDDOG-UHFFFAOYSA-N 458.370 5.301 0 50 JKAA COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)ccc1OCc1ccc(Cl)cc1 1255720 FELPQTKOPXJMNM-UHFFFAOYSA-N 470.978 5.219 0 50 JKAA COc1ccc2c(c1)c(CC(=O)NCCOCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 2170517 KPXGGPCIJAQMHK-UHFFFAOYSA-N 490.987 5.176 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(F)cc1 2285412 MJSKUWYEQAVMBF-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(C(F)(F)F)cc1 2805679 ZHKRSWNEKSOKRY-UHFFFAOYSA-N 489.490 5.207 0 50 JKAA CCc1c(C)sc(NC(=S)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)c1C(=O)OC 2859150 LKLTZCPJYHDMOM-UHFFFAOYSA-N 484.434 5.161 0 50 JKAA COc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1Br 2879937 QGFNUNHXEGLFAC-UHFFFAOYSA-N 450.288 5.483 0 50 JKAA O=C(Cc1ccc(Cl)cc1)NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1 2880837 QTGGYBTXIMAPRX-UHFFFAOYSA-N 452.004 5.350 0 50 JKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1 5941566 FGJWMAFKUDMAAG-UHFFFAOYSA-N 468.989 5.394 0 50 JKAA NC(=O)c1c(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)sc2c1CCCCC2 8904563 HKRKHOYIAPLOMB-UHFFFAOYSA-N 459.365 5.391 0 50 JKAA Cc1ccccc1NCc1nn2c(C(=S)Nc3ccccc3)c(-c3ccccc3)c3c2n1CCCC3 9638496 YHFKEJMQMUTVGI-UHFFFAOYSA-N 491.664 6.847 0 50 JKAA Cc1c(OC(=O)c2ccco2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc12 11867657 SHOXNPQIKVIVDL-UHFFFAOYSA-N 471.412 6.209 0 50 JKAA O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1 13534388 YJGPWNCHDJDGJR-UHFFFAOYSA-N 483.443 5.388 0 50 JKAA CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1c(F)cccc1Cl 15012092 DLMKJGPIQBRFOJ-QRVIBDJDSA-N 480.948 5.227 0 50 JKAA CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 16133871 VSUYPZIMYZCCMN-KDXFCVBFSA-N 491.587 5.801 0 50 JKAA CCS[C@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 22059222 RZVKVTBAQRMTEH-DQPHOHOGSA-N 478.654 6.241 0 50 JKAA biogenic,in-vitro Cc1ccc(C23CC4(Br)CC(Br)(C2)CC(c2ccc(C)cc2)(C4)C3)cc1 71782744 ZAZIQFYKPMJSPG-UHFFFAOYSA-N 474.280 7.128 0 50 JKAA CSc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 101669053 XAFDVTZFXFYEQN-DNVJHFABSA-N 464.974 5.109 0 50 JKAA Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O 139295078 FIKQZQDYGXAUHC-UHFFFAOYSA-N 454.913 7.349 0 50 JKAA in-vitro C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)[C@H]1C(=O)c1ccccc1 239297016 DOMKDVRQFVLOLZ-TTZMFTMZSA-N 491.381 5.255 0 50 JKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]1C(=O)C[C@H]1[C@H]3CC[C@@H](Oc4ccccc4)C[C@H]3CC[C@H]12 261490485 MWOKEIBFVFMCKD-JOUFWUORSA-N 452.635 6.081 0 50 JKAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCCC[C@@H]4c4cc5ccccc5[nH]4)c3)cc21 475232308 MKCIZGQEKWMTKU-HSZRJFAPSA-N 451.530 5.190 0 50 JKAA CCOc1ccc2nc(S[C@@H](C(=O)Nc3ccc(F)c(F)c3)c3ccccc3)sc2c1 823388015 ORTLJRDKFBJCOK-OAQYLSRUSA-N 456.539 6.445 0 50 JKAA COc1ccc2occ([C@@H]3C4=C(O)N(C(C)=O)CC4=Nc4cccc5c4c3cn5CC(C)C)c(=O)c2c1 888090396 WOUKMKFUXMENNF-RUZDIDTESA-N 497.551 5.262 0 50 JKAA Cc1ccc(Cl)c(OC[C@H](O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c1 1875317658 HDVJFSRGEFLHKO-KRWDZBQOSA-N 458.008 5.490 0 50 JKAA COc1cc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)ccc1OC(F)F 1875338449 YKFSTTQUNHQEOP-UHFFFAOYSA-N 462.880 5.414 0 50 JKAA Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(-c3ccc(C4CCCCC4)cc3)cs2)cc1 2325706444 UNRQOJIDVPCDLO-UHFFFAOYSA-N 483.659 5.473 0 50 JKAA COC(=O)Cc1cccc(C(=O)N[C@@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)c1 2325825686 ZGVHGCBTWMVCSA-DEOSSOPVSA-N 470.352 5.163 0 50 JKAA COc1ccc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)c(OC)c1 820448 BHOCCBNFBLWWFS-UHFFFAOYSA-N 450.498 5.333 0 50 JKAA aggregator Cc1ccc(C(=O)Nc2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c2)cc1 1113989 IKGLDZMJTMKZCB-QYVZARNFSA-N 484.555 5.644 0 50 JKAA COc1cc(NC(=S)NC(=O)c2cccc3ccccc23)ccc1NC(=O)c1cc2ccccc2o1 1175052 WPUIGZMVDPANCJ-UHFFFAOYSA-N 495.560 5.974 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@H](C)O)cc4)c(Cl)c3N2)cc1 1213134 HDWPAJWJBOYYBC-IGNZVWTISA-N 494.901 5.511 0 50 JKAA Cc1nc2sc(C(=O)Nc3ccccc3I)c(N)c2c(C)c1Cl 1429274 PKYKTPMHZIZJHB-UHFFFAOYSA-N 457.724 5.006 0 50 JKAA CCC(=O)N(CC[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(OC(C)C)cc1 2137211 UELMJEPSIWTKJH-SANMLTNESA-N 473.613 6.358 0 50 JKAA biogenic CC1=Nn2c(nnc2C(F)F)S/C1=C/c1ccc(COc2cccc(Cl)c2Cl)o1 2774965 SIMDWHMYQOCYGQ-VGOFMYFVSA-N 457.289 6.065 0 50 JKAA COc1c(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc2ccccc2c1Br 2879760 AQFWOJQRMWYSHE-UHFFFAOYSA-N 458.661 6.535 0 50 JKAA COc1ccc(-c2csc(NC(=S)NC(=O)c3cc(Cl)cc(Cl)c3OC)n2)cc1 2880127 NEEPIRJBKXAVQP-UHFFFAOYSA-N 468.387 5.261 0 50 JKAA C[C@@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 2900167 ZNNNCQQLEYKADQ-MRXNPFEDSA-N 463.386 5.066 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1Cl 2983598 WGCSCFCJNYVPOO-UHFFFAOYSA-N 451.935 5.674 0 50 JKAA O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(-c2cc3ccccc3oc2=O)cc1 6457507 QUOCZPABQYWDJX-UHFFFAOYSA-N 493.906 6.569 0 50 JKAA Fc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc4ccccc4c3)cs2)cc1 8407289 MNSKOSAMOUNAOU-DEOSSOPVSA-N 455.583 7.520 0 50 JKAA Cc1nc2ccccc2n1CCC(=O)N1CCC([C@@H](Cc2ccccc2)N(C)Cc2cccnc2)CC1 11789664 WCCKAHOIVKLPQN-SSEXGKCCSA-N 495.671 5.112 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)[C@@H]2CCCO2)nc1CNC(=O)c1[nH]c2c(C)ccc(C)c2c1C 12079160 XAADKRULFGJHEI-QFIPXVFZSA-N 486.572 5.104 0 50 JKAA CN(C(=O)c1cccnc1)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)C2(C)CCCCC2)CC1 14879377 SQAOKTYFAXEXAC-RUZDIDTESA-N 483.603 5.252 0 50 JKAA CCOc1cc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)ccc1OC 14882562 KXJXKIHFSKCGCC-VWLOTQADSA-N 492.685 5.751 0 50 JKAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)c2c(F)ccc(F)c2F)C3)c1 15000801 RORFIRCNPITETI-INIZCTEOSA-N 457.423 5.155 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H]1C[C@H]1c1ccc(Cl)cc1 20214389 DQAOXBUHSNEZLA-HOTGVXAUSA-N 481.836 6.260 0 50 JKAA CC[C@]1(C)C(N[C@H](/C=C/c2ccc(Cl)cc2Cl)C(C)(C)C)=NC(=S)N1c1ccccc1 22203805 ALLYJVYATJCJPK-XTZBFASHSA-N 474.501 7.383 0 50 JKAA CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 25783910 NNPCGABVDIDHAE-BJKOFHAPSA-N 458.974 5.866 0 50 JKAA Brc1cc2c(cc1Br)[C@H]1O[C@H]2[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 101016315 NMTADBHECJTOGJ-PQGKTVOSSA-N 480.199 6.861 0 50 JKAA CCCCC/C=C\C/C=C\C=C/C=C/[C@@H](Sc1ccc(C(=O)O)cc1)[C@@H](O)CCCC(=O)O 215887886 PKJINWOACFYDQN-NNANHSIMSA-N 472.647 6.657 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccs2)cc1OC 248137592 OWENNRKZOWIXNV-JTSKRJEESA-N 471.376 5.770 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@@]32C)C1 257349289 NBQNTITVZWMVQL-FQNBJDGUSA-N 468.722 7.551 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=CC[C@@]2(OC(C)=O)C1 257350257 VYERIIQUXVESKN-JEROKWQZSA-N 498.748 7.667 0 50 JKAA COc1ccc([C@@H]2CCN(C(=O)c3cc4c(C)nn(-c5cccc(Cl)c5)c4s3)C2)cc1 1776006856 XLNBODIXLJPJOD-QGZVFWFLSA-N 451.979 5.687 0 50 JKAA O=C(NC(CC1CCCC1)CC1CCCC1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1 1875338235 QJKRZKRIBUHDJP-JYFHCDHNSA-N 453.602 5.734 0 50 JKAA CCOc1ccc2nc(NC(=O)CN(Cc3ccc(-c4ccc(C)cc4)s3)C(C)C)sc2c1 1875352254 YVEABJYLEQUTKJ-UHFFFAOYSA-N 479.671 6.581 0 50 JKAA CC(C)(C)OC(=O)Nc1ccc(Cl)c(-c2nc(-c3ccc4nc(-c5cscn5)[nH]c4c3)no2)c1 1875352555 LGOQSKHTNSENGB-UHFFFAOYSA-N 494.964 6.404 0 50 JKAA CC[C@@H](NC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)c1ncc(-c2ccccc2)[nH]1 2325850142 NGASBDCCDAFVCD-HXUWFJFHSA-N 474.952 5.650 0 50 JKAA O=C(NC[C@H](NC(=O)c1ncc(Cl)cc1Cl)C1CCCCC1)c1ccc(CC2CC2)s1 2325853193 HFHQTRXJZXRWJO-IBGZPJMESA-N 480.461 5.511 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1Br 881842 PUOIRVCCTAQXRU-UHFFFAOYSA-N 497.374 5.096 0 50 JKAA CSc1nc(SCC(=O)N[C@@H](C)Cc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 1068196 LNCBDRNPISNYHP-AWEZNQCLSA-N 473.689 5.104 0 50 JKAA C[C@@H](CCc1ccccc1)NC(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1 1122529 QMRYHVCFLOCYFD-KRWDZBQOSA-N 451.364 5.453 0 50 JKAA aggregator CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccncc2)cc1 1147061 OMEXSYBENFEYAX-UHFFFAOYSA-N 499.518 5.478 0 50 JKAA COc1ccc(-n2c(C)c(C(C)=O)c3cc(OC(=O)c4ccccc4OC(C)=O)ccc32)cc1 1193049 TYECUQGRYFTEIV-UHFFFAOYSA-N 457.482 5.295 0 50 JKAA CC(C)(C)c1cc(CCCOC(=O)CSc2nc3ccccc3s2)cc(C(C)(C)C)c1O 2023790 ARWNQRCBKSRSBG-UHFFFAOYSA-N 471.688 6.865 0 50 JKAA C[C@@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2)cc1 2439097 YSASMFKHCLMICG-PIKZIKFNSA-N 474.560 5.438 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(Cl)cccc2Cl)Cc2ccccc2F)cc1 2810654 BNYOQVKYKHVLOV-UHFFFAOYSA-N 481.376 5.271 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccccc4I)cc3)sc2c1 2826256 JAACAGLZGZKXFS-UHFFFAOYSA-N 470.335 6.129 0 50 JKAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 2857526 RCZIXMMBXDLXMN-UHFFFAOYSA-N 482.911 5.745 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1Cl 2859107 AQGCCZUXPWBYTF-UHFFFAOYSA-N 479.385 5.718 0 50 JKAA Cc1ccccc1OCC(=O)Nc1cccc2cccc(NC(=O)COc3ccccc3C)c12 2877083 MBAZICXENKDLAQ-UHFFFAOYSA-N 454.526 5.492 0 50 JKAA Cc1c(NC(=O)C(c2ccccc2)c2ccccc2)cccc1-c1nc2cc(Cl)ccc2o1 2960256 BATLWYPAMSSGNU-UHFFFAOYSA-N 452.941 7.227 0 50 JKAA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 3091949 ACUFEDAFMYWTOK-OAHLLOKOSA-N 451.206 5.061 0 50 JKAA COC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1 3672576 AEBYVBCAWZMUGP-UHFFFAOYSA-N 455.848 5.995 0 50 JKAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 4644026 DBBPQMWXSBYRKK-HNNXBMFYSA-N 452.894 5.005 0 50 JKAA CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 6601511 SHZRKSAOHDUPEZ-UKILVPOCSA-N 479.374 6.099 0 50 JKAA COc1cc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(F)cc1 8443017 MKPXJDYNMVZUOU-WOZVDNMVSA-N 452.482 5.608 0 50 JKAA CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 9295927 HSINDJUZEDLSTC-YVLHZVERSA-N 482.783 5.746 0 50 JKAA O=C(c1cc(F)c(F)cc1F)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 11966893 SWLZIYJCJBNYPW-UHFFFAOYSA-N 474.486 5.643 0 50 JKAA COc1cccc(-c2nc3cc4c(cc3cc2CN(C(=O)c2sccc2C)C2CC2)CCC4)c1OC 12026760 DJEGTGOUOYXBNP-UHFFFAOYSA-N 498.648 6.582 0 50 JKAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2cccc4ncccc24)CC3)c1 23128416 SVAKAHIUZMOVOD-MHZLTWQESA-N 496.659 5.019 0 50 JKAA Clc1ccccc1[C@H](c1ccccc1)N1CCN([C@@H](c2ccccc2)c2ccccc2Cl)CC1 25694324 SDXOMCBRHCUNSN-KYJUHHDHSA-N 487.474 7.490 0 50 JKAA Cc1cccc(N2C(=O)C[C@@H](Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)c1 100115424 QZJCQQXCVVTYSB-OAQYLSRUSA-N 459.958 5.683 0 50 JKAA O=C1[C@H]2[C@@H](c3cc4ccccc4nc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Cl)c1 230028767 LQZRBGXDTNKSHL-YTFSRNRJSA-N 490.346 5.593 0 50 JKAA O=C(Nc1nnc(-c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)s1)c1cccs1 1857800531 CGEWTNZTPOEMFK-UHFFFAOYSA-N 476.004 5.146 0 50 JKAA COc1ccc(C(=O)NCc2ccc([C@@H](C)NC(=O)c3cc(F)c4ccccc4c3)cc2)cc1OC 1875303707 KFVAFJCAKOWCJE-GOSISDBHSA-N 486.543 5.417 0 50 JKAA C[C@@H]1[C@@H](N(Cc2c(F)cccc2Cl)C(=O)c2nc(N(C)C)ncc2Br)CCC[C@H]1C 1875346863 NUVNYWRPAULPEW-TYILLQQXSA-N 497.840 5.565 0 50 JKAA CSc1cccc([C@@H](OC(=O)c2ccc3nc(C4CC4)[nH]c3c2)c2cccc(Br)c2)c1 2325877108 JKVHSBLABRMRQU-QHCPKHFHSA-N 493.426 6.871 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)S(C)(=O)=O)cc1C 840221 QVJHGEHLGRNQLN-UHFFFAOYSA-N 456.995 5.484 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nnc2-c2ccco2)cc1 1057991 BAMMIUNUZOJMIL-UHFFFAOYSA-N 496.592 6.146 0 50 JKAA O=C(c1ccco1)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 1109820 JLSXFHYBAGDYRA-UHFFFAOYSA-N 451.501 6.114 0 50 JKAA O=C(COc1ccc2ccccc2c1)Nc1cccc(NC(=O)COc2ccc3ccccc3c2)c1 1112960 ABAAXWXSWZCNCU-UHFFFAOYSA-N 476.532 6.028 0 50 JKAA Cc1cc(I)ccc1NC(=O)CCCOc1ccc(Cl)cc1Cl 1880175 HEQHCDKVVIKFPR-UHFFFAOYSA-N 464.130 5.704 0 50 JKAA CCCn1c2ccccc2c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)nc21 2186124 IGRAPGMAQNFUGG-UHFFFAOYSA-N 483.622 6.311 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 2982048 RNCKOHOJAASXRC-UHFFFAOYSA-N 492.519 5.165 0 50 JKAA CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2999502 IMRPFCCXVHTCRP-OAQYLSRUSA-N 483.948 5.326 0 50 JKAA Cc1nc2ccccc2n1CCC(=O)N1CCC([C@H](Cc2ccccc2)N(C)Cc2cccnc2)CC1 11789663 WCCKAHOIVKLPQN-PMERELPUSA-N 495.671 5.112 0 50 JKAA O=C(c1ccco1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 11869208 AICMIHVVVOAEHT-SANMLTNESA-N 486.641 5.412 0 50 JKAA COc1cc(CN(C(=O)c2sccc2C)C2CCCC2)cc(OC)c1OC[C@@H]1CCCO1 11882220 OMIYDQWGMWBHRT-FQEVSTJZSA-N 459.608 5.217 0 50 JKAA Cc1noc(C)c1CC(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 11912613 IMQFNQPBTWDIRK-UHFFFAOYSA-N 473.548 5.219 0 50 JKAA Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C(=O)c1[nH]c3ccc(Cl)cc3c1C)C2 11972073 ZWDSECMPYHFYNH-UHFFFAOYSA-N 490.966 5.101 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2ccon2)c2n1-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 12029485 FOIVDOWJBFCFKK-NRFANRHFSA-N 484.002 5.168 0 50 JKAA Cc1ccccc1N1CCN(C(=O)CC[C@H]2CN(Cc3ccc4ccccc4c3)CC[C@H]2N(C)C)CC1 12152045 PSWJPOMORWWIEM-IGYGKHONSA-N 498.715 5.029 0 50 JKAA O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14750765 HBHWOLTXCZTJHX-BHBYDHKZSA-N 482.668 5.094 0 50 JKAA CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccccc2)cc1OC 16399832 ZWOKKBMIYNACBR-VWLOTQADSA-N 455.510 5.567 0 50 JKAA COc1ccc([C@H](c2nnnn2-c2c(C)cccc2C)N(Cc2ccccc2)Cc2ccccc2)cc1 19760396 ZBUVYOWZYGTUJA-SSEXGKCCSA-N 489.623 6.080 0 50 JKAA CC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12 25579603 SUEDFRZRFADZBO-UHFFFAOYSA-N 450.925 6.755 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3cccs3)ccc2c1NC(=O)CC1CCCC1 55227907 CXDRNZLZFDSJRL-OAHLLOKOSA-N 471.648 5.856 0 50 JKAA COc1cccc2cc([C@@H]3CC(c4ccc(Br)cc4)=NN3C(C)=O)c(Cl)nc12 170612615 DWKATPKXNKDANP-SFHVURJKSA-N 458.743 5.357 0 50 JKAA COc1cccc(C(=O)N2N=C(c3cccc(Br)c3)C[C@H]2c2ccccc2OC)c1 170620240 MPEHWGZGABMXRL-QFIPXVFZSA-N 465.347 5.458 0 50 JKAA 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@@]2(C(=O)O)CC[C@H]1C 242543351 JXSVIVRDWWRQRT-JNIANYJJSA-N 488.709 5.033 0 50 JKAA endogenous,in-man COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1OC 245247572 WFWWQLUGFSTYAW-RDPSFJRHSA-N 489.786 6.906 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@H]13 252693840 FYZFYVOGEUZQNZ-RYQCGZSFSA-N 491.628 5.407 0 50 JKAA biogenic COc1cc(OC)c([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc1OC 253400008 DORBHVOYVJSGDN-LJQANCHMSA-N 472.493 5.235 0 50 JKAA biogenic Cc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2cc3ccccc3nc2Cl)C1 328598324 LHVBEWNTTOFPEW-DEOSSOPVSA-N 461.974 5.737 0 50 JKAA CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2C[C@@H](O)[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]23C)O1 1848443728 VGALEQRDKRZJFD-SLNTWNBCSA-N 476.742 5.712 0 50 JKAA C[C@](C(=O)N1C[C@H]2CCCN2c2ccc(Br)cc21)(c1ccccc1)C(F)(F)F 2325817642 JDRZDONJWOGRFP-OXQOHEQNSA-N 453.302 5.285 0 50 JKAA FC(F)(F)c1ccc(-c2noc(-c3ccc(Oc4cccc(Br)c4)cc3)n2)o1 2325878532 SPTRDKGTOYEONF-UHFFFAOYSA-N 451.198 6.570 0 50 JKAA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1cccc(N2CCCCC2=O)c1 2332237384 GPTFQFFCXMKAIB-CCEZHUSRSA-N 468.582 5.770 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)sc2c1CCCC2 706849 XVZIMMMXMWFQGG-UHFFFAOYSA-N 480.615 5.039 0 50 JKAA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 825880 RPQSUBAUJPTZIT-OAHLLOKOSA-N 451.206 5.061 0 50 JKAA CC(=O)N1c2ccccc2[C@@H](N(C(=O)COc2ccc(Cl)cc2Cl)c2ccccc2)C[C@@H]1C 854353 YGCVMDOOYYHPFZ-XDHUDOTRSA-N 483.395 6.292 0 50 JKAA Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCc4ccc(Br)cc4)cc3C2=O)c1 1120066 XUHKSWXVBHQIAZ-UHFFFAOYSA-N 464.315 5.224 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 1213629 WKJYPQWIFHTBMM-SJORKVTESA-N 493.327 5.278 0 50 JKAA Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccccc4F)ccc3c2=O)c1 1777137 RLBAFRVIBIAVKW-UHFFFAOYSA-N 458.363 6.271 0 50 JKAA Cc1nc(SCC(=O)NC(c2ccccc2)c2ccccc2)c2c3c(sc2n1)CCCC3 1801699 ZQFUPYABPBWJON-UHFFFAOYSA-N 459.640 5.876 0 50 JKAA CCOC(=O)CSCC(=O)N1c2cc(C)c(C)cc2-c2c(ssc2=S)C1(C)C 1804257 KUQVMRAVMOLLAB-UHFFFAOYSA-N 453.676 5.701 0 50 JKAA COCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCCC2 2103489 LHKZJLJDIRWSJP-UHFFFAOYSA-N 474.966 5.299 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)sc2c1CC[C@H](C)C2 2737809 AXWHEHXUIIWFSA-KRWDZBQOSA-N 498.648 7.134 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c3cc(Br)ccc3n2)cc1 2774073 PLIAECSWZIRPEY-HOTGVXAUSA-N 469.379 5.312 0 50 JKAA Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)c2csc3c2CC[C@H](C)C3)c1C(=O)OC(C)C 2795073 XXTAWEFVAFDNJH-HNNXBMFYSA-N 496.654 6.313 0 50 JKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3)oc2cc1C 2814245 PHYLDSDZJUULOR-UHFFFAOYSA-N 451.551 6.392 0 50 JKAA Brc1cnc(Br)n1C(c1ccccc1)(c1ccccc1)c1ccccc1 4352749 GGUUMQXVXRVHTE-UHFFFAOYSA-N 468.192 6.248 0 50 JKAA in-vitro Cc1ccccc1-n1c(/C=C/c2cn(Cc3ccccc3)c3ccccc23)nc2ccccc2c1=O 8431694 LDBFHXSAVQWQEP-FMQUCBEESA-N 467.572 6.868 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c1 8692075 ONTVJSXGROTINI-INIZCTEOSA-N 460.814 5.213 0 50 JKAA aggregator CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 8869653 YCRDLLPFJPRHAF-QFIPXVFZSA-N 460.555 5.795 0 50 JKAA O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl 10059734 GMGHEUJOWXQXCW-UHFFFAOYSA-N 454.357 5.208 0 50 JKAA CC(C)OCCCNc1nc(CN2CCCC[C@H]2c2ccccn2)nc2ccc(Cl)cc12 12097258 KIABSAKRFBGGQG-QHCPKHFHSA-N 454.018 5.632 0 50 JKAA O=C(c1ccco1)N1CCC[C@@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 12280706 GXGXIULXBKRSDI-HHHXNRCGSA-N 472.629 5.666 0 50 JKAA O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1sc2cc(Cl)ccc2c1Cl 12363983 RBQZNJAEKQOYNF-UHFFFAOYSA-N 466.345 7.234 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2 12429166 KKBUWHSYCPUTBU-PXXIWUFCSA-N 476.518 5.629 0 50 JKAA CC(C)CN1C[C@@H](COc2cccc(C(F)(F)F)c2)C[C@@H](C(=O)NCCc2ccccc2)C1 14733035 PDTQVPMPSFSNMO-FCHUYYIVSA-N 462.556 5.037 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)OCO3)CC1 14966910 WFINYORBWDCFNC-XMMPIXPASA-N 480.605 5.211 0 50 JKAA COc1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)ccc1F 14998917 PMYMQHCOAOFQKB-VWLOTQADSA-N 484.612 5.630 0 50 JKAA Cc1cc(NC(=O)c2cncc(Br)c2)ccc1NC(=O)c1cc2ccccc2o1 15913885 IXSJMTMWMIUFQH-UHFFFAOYSA-N 450.292 5.403 0 50 JKAA Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)Nc3cnn(Cc4c(F)cccc4Cl)c3)c2c1 16392219 GGKASCZCWGEODG-UHFFFAOYSA-N 485.950 6.203 0 50 JKAA C[C@@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccc(C(C)(C)C)cc2)n1C)c1ccccc1 20551349 DQVMIGCSEMUEPH-QZTJIDSGSA-N 452.624 5.222 0 50 JKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc(Br)cc4)nc32)cc1 20602857 RCFOSHCOCYBHAP-UHFFFAOYSA-N 470.317 6.674 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)cc1Br 25582766 FWHJTWJYALBHFY-DYESRHJHSA-N 475.795 6.415 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1sc2ccccc2c1Cl 55545153 BSJSUHXXNGKXLH-UHFFFAOYSA-N 480.008 6.268 0 50 JKAA CCc1nc2ccccc2c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C 96471167 VWGHRIVHUMJSAJ-UHFFFAOYSA-N 478.640 5.451 0 50 JKAA Cc1cc(C)c2c(c1)[C@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2 113207276 VVWJIRQQIVAXKX-LJQANCHMSA-N 498.475 5.818 0 50 JKAA Cc1ccc(-c2cc(C(=O)NCc3cn(-c4ccccc4)nc3C34CC5CC(CC(C5)C3)C4)no2)cc1 170623657 XDXBCKLVYASGAS-UHFFFAOYSA-N 492.623 6.234 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OCCC(C)C)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609108 ANAJYEZUWQRKRT-USRXCGGDSA-N 456.799 9.459 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cc(-c2ccc(Cl)cc2)on1 1775977402 YQLOTJZCYOCEJG-UHFFFAOYSA-N 473.337 5.734 0 50 JKAA CCOC(=O)Nc1sc(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)nc1-c1ccc(C)cc1 1857798832 CTSGXKMHEOITNA-MSOLQXFVSA-N 455.967 6.083 0 50 JKAA CCCc1cc(-c2nc(-c3cc(F)c(N(C)C)c(F)c3)nn2C[C@@H]2CCCC2(F)F)n[nH]1 1875348767 CACWEVUYEWFGKW-AWEZNQCLSA-N 450.484 5.067 0 50 JKAA CCCc1[nH]nc2ccc(-c3nc(Cc4c(F)cccc4Cl)nn3C[C@H]3CCCCO3)cc12 1875349142 NZLTWKDCHLFAIY-QGZVFWFLSA-N 467.976 5.726 0 50 JKAA CC[C@H](C)c1ccc(Cn2c(-c3cn(C)c4ccccc34)cs/c2=N\c2c(C)cccc2C)cc1 2325821470 RIFYTEVVTWEWEW-OTQQHYQLSA-N 479.693 8.119 0 50 JKAA CC(C)(C)c1ccc(-c2cccc(NC(=O)c3cc(-c4ccc(Br)cc4)no3)c2)cc1 2325871614 RYTTVZSHNREVQR-UHFFFAOYSA-N 475.386 7.321 0 50 JKAA CCc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Br)cc2)N3)cc1 659258 UIWSAIGJANIFQY-MJGOQNOKSA-N 493.327 6.121 0 50 JKAA CCOc1ccc2ccccc2c1C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)OC(C)C 673404 WBUHUELZCQYCRB-UHFFFAOYSA-N 496.629 5.908 0 50 JKAA CCc1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 871628 SBXFZJDCJMSPMO-UHFFFAOYSA-N 470.594 5.897 0 50 JKAA Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)c1 954847 RLPNCRJWRSOXRR-UHFFFAOYSA-N 469.632 5.244 0 50 JKAA COc1cc(NC(=O)c2cc(Cl)cc(Cl)c2OC)ccc1NC(=O)c1ccccc1Cl 1108240 TYOXOFGDFVGPAV-UHFFFAOYSA-N 479.747 6.169 0 50 JKAA CC1(C)CC(=O)c2cc3c(N)c(C(=O)Nc4ccc(Oc5ccccc5)cc4)sc3nc2C1 1152494 WPGNNZIJMHEZLG-UHFFFAOYSA-N 457.555 6.078 0 50 JKAA Cc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nnc2-c2ccc(Cl)cc2)cc1 2355861 VMKKPOVDCZBNCH-UHFFFAOYSA-N 498.833 6.634 0 50 JKAA CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)ccc1OC)Nc1ccc(Br)cc1-2 2822613 GBNPWLOFOCLGOL-KRWDZBQOSA-N 479.787 5.578 0 50 JKAA O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cccc2c(Br)cccc12 2844122 DSISVBXABUTZSQ-UHFFFAOYSA-N 468.401 5.853 0 50 JKAA CC(=O)c1cccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)c1 2875241 CXDYJQWGNORLKA-UHFFFAOYSA-N 458.827 5.523 0 50 JKAA CCSCc1nnc(SCC(=O)Nc2ccc(Br)cc2C(C)C)n1CC 2881651 WYTWTTWNESDWGY-UHFFFAOYSA-N 457.463 5.168 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2C)cc1 2979584 ZBDPPUGSHDRADP-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)c1 2991152 XOBRFXUTRIKMPN-UHFFFAOYSA-N 459.571 6.109 0 50 JKAA Cc1ccccc1NC(=S)N[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3051544 SGONUUAHPSSOOL-OAHLLOKOSA-N 485.651 5.715 0 50 JKAA COC(=O)c1c(-c2cccc3ccccc23)sc(-c2cccc3ccccc23)c1C(=O)OC 3051881 HEVXSUDIPDXMMU-UHFFFAOYSA-N 452.531 6.962 0 50 JKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Oc2ccc3ccccc3c2)cc1 8449795 CCXOOWAPUQRHCZ-FBVYBBNNSA-N 493.562 7.029 0 50 JKAA Cc1c(C(=O)N2CCC[C@H](c3ccccc3)C2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 12020055 YYUPDIUWSMNJTI-FQEVSTJZSA-N 486.597 5.360 0 50 JKAA CC(=O)N(c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1)c1ccccc1F 12379339 XNXURQNWYKXOMS-UHFFFAOYSA-N 459.296 5.503 0 50 JKAA Cc1ccccc1-n1c(/C=C/c2ccccc2)nc2ccc(I)cc2c1=O 15799621 SOALDUWMCSHXJP-SDNWHVSQSA-N 464.306 5.469 0 50 JKAA O=C(Nc1cccc2ccccc12)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1 16115810 SAKOLZLAKUQQSK-PXLXIMEGSA-N 461.315 5.605 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(C(F)(F)F)cc1)CC2 16672220 AGYGEYOKGBEOMJ-XMMPIXPASA-N 461.911 6.524 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)c(OC)c(OC)c4)CC3)ccc21 19369755 CAWGAZOGNAWLPB-UHFFFAOYSA-N 473.617 5.158 0 50 JKAA O[C@@H](CN1CCOCC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 19800320 CBXVNVGAGQBJIV-SANMLTNESA-N 462.593 5.822 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)c2ccc(Br)o2)C(Cl)(Cl)Cl)c1 19912404 ZEKKWGQVINSOCR-CQSZACIVSA-N 499.645 5.072 0 50 JKAA CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(-c2ccc(CC)s2)nc2ccc(Cl)cc12 20212990 NXTRYXZCLMADJL-UHFFFAOYSA-N 499.057 7.232 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(Cc2ccccc2Cl)CC1 20220740 SENYHBWNIPMINB-UHFFFAOYSA-N 486.062 5.370 0 50 JKAA Brc1ccc([Si](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1 169817239 PQMRAHLCORRMNM-UHFFFAOYSA-N 457.487 6.451 0 50 JKAA COc1cccc2cc([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)c3cccc(Cl)c3)c(Cl)nc12 170618919 HCETYJUVEZUHJW-QHCPKHFHSA-N 490.390 6.850 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 248149147 ZERPTEMWFSAFLE-YKSBVNFPSA-N 499.792 6.362 0 50 JKAA CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 252346778 BNSKYFUGMLMCLM-YUFOJWEBSA-N 486.737 7.145 0 50 JKAA C[C@@H]1CCCC[C@@H]1OC(=O)Nc1ccc(Cc2ccc(NC(=O)O[C@H]3CCCC[C@H]3C)cc2)cc1 254287985 PZGLNYOOHRUUDU-UXUXNBJMSA-N 478.633 7.532 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OCC(=O)O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257348497 GFIJGEUKERLGTC-JYYRYSGDSA-N 460.699 6.468 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 257355653 BXBNGJWUBFCBEZ-CDELZGLSSA-N 456.711 7.096 0 50 JKAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cc3CO2)cc1 263618100 RFNDYRFKXFPMSO-FQEVSTJZSA-N 456.424 5.289 0 50 JKAA c1ccc(-c2ccc(Nc3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)cc2)cc1 1772502217 USOQWOFGCYCOSD-UHFFFAOYSA-N 486.618 9.861 0 50 JKAA Cc1nc(N(C)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H]4CCCC[C@@H]4C3)C2)c2c(C)c(C)sc2n1 1875336749 LULJKZVIEZSCNI-GXRSIYKFSA-N 454.684 5.650 0 50 JKAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccncc3)sc3c2CC[C@@H](C(C)(C)C)C3)c1 644138 SNJJNVBATMZPJE-QGZVFWFLSA-N 493.629 5.816 0 50 JKAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)Nc1cccc(Cl)c1Cl 1121979 SYKLLEZLOOMYET-UHFFFAOYSA-N 458.176 6.806 0 50 JKAA Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)c(C)c2c1 1129339 ULPFDQRSSDVOHD-UHFFFAOYSA-N 459.571 5.567 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 1144313 BCPNMACOVFERBL-UHFFFAOYSA-N 450.604 5.004 0 50 JKAA CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1 1144790 ALTKBSPBSGDVBO-UHFFFAOYSA-N 479.005 5.641 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4oc5ccccc5c4C)c3)oc2c1 1175280 BHKKTNKQLBDEPS-UHFFFAOYSA-N 455.539 6.293 0 50 JKAA COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)cc1 1195948 CHWAEIRDYAHWGN-UHFFFAOYSA-N 451.331 5.055 0 50 JKAA COc1ccc(-c2nnc(Sc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc23)cc1 2191557 VQLMEFGOZJJYJF-UHFFFAOYSA-N 472.654 7.757 0 50 JKAA COc1cc2c(cc1OC)[C@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1ccc(C)cc1)CC2 2722706 WCDIFOAFNULPHU-VWLOTQADSA-N 499.563 5.246 0 50 JKAA O=C(NCc1cccs1)c1sc2c(Br)ccc(OC(F)F)c2c1Cl 2796934 OVPLUMRJPKFONU-UHFFFAOYSA-N 452.729 5.910 0 50 JKAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)o2)cc1 2840750 YIFDNJAQDOAZEO-UHFFFAOYSA-N 480.359 5.404 0 50 JKAA COc1cc(C(=O)Nc2cccc(Cl)c2Cl)cc(Br)c1OCc1ccccc1 2866204 PTYMJPLNCDZZJZ-UHFFFAOYSA-N 481.173 6.596 0 50 JKAA CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 3920657 OOLLAFOLCSJHRE-ZHAKMVSLSA-N 475.629 5.543 0 50 JKAA fda COc1cc(OC)cc(-c2nc(-c3ccccc3)c(-c3ccc(C(=O)c4ccc(F)cc4)cc3)[nH]2)c1 6458877 VSIFAWDRHIWCJK-UHFFFAOYSA-N 478.523 6.798 0 50 JKAA Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 9846853 JOZJZRKUXHZFJE-UHFFFAOYSA-N 453.898 6.532 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(C)s3)cnc2n1CC(C)C 14532537 JXZYZLIBIAORRA-UHFFFAOYSA-N 490.629 5.642 0 50 JKAA CN(C)C(=O)c1cc(CNCc2ccc(-c3cccc(Cl)c3)o2)cc(NC(=O)c2ccccn2)c1 14994439 MOTVBRXOBDUOFB-UHFFFAOYSA-N 488.975 5.239 0 50 JKAA CCCC[C@H](C(=O)Nc1ccccc1C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18057584 CDMLFWJMFJIZRD-MKTBVKGBSA-N 478.592 5.385 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Cl)c2)cc1OC 19912487 QTGLSCGENWGMJH-GBXCKJPGSA-N 499.792 6.362 0 50 JKAA COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)c2cccs2)cc1 20994746 ITIXLENOPMSCQF-UHFFFAOYSA-N 491.613 5.231 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(Cl)cc3)C2=O)cc1C 32654857 NJMUZJGFDPAGEM-FYJGNVAPSA-N 465.962 5.423 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(Cl)c(Cl)c1)O2 33682182 RDVOSQKPCIZGAP-RBBKRZOGSA-N 464.179 7.543 0 50 JKAA CCC1(CC)NC(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)C1=O 229476053 YOXFKFBWRQBIHU-LQQVPINVSA-N 496.658 5.043 0 50 JKAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccccc1 247711459 JZNSHSOKIWJMSS-WBADGQHESA-N 451.353 5.055 0 50 JKAA O=C(c1ccccc1)[C@H](c1ccccc1)[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)c1ccccc1 247797437 SCCYGMDHAOIIGV-MAGSOHPQSA-N 480.607 8.104 0 50 JKAA COC(=O)C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]2[C@]1(C)CC(=O)OC 257349375 NTAQGWHZPYUDNV-QQQKGORZSA-N 462.715 7.050 0 50 JKAA C[C@@H](NC(=O)c1ccc(N2CCC(NCCc3c[nH]c4ccccc34)CC2)cc1)c1ccccc1 299769350 MKYIBIRVMKHXDT-JOCHJYFZSA-N 466.629 5.460 0 50 JKAA COc1ccc(-c2csc(NC(=O)[C@H](Sc3ccc4ccccc4n3)c3ccccc3)n2)cc1 334162629 DFAHKJNUFVJVDY-RUZDIDTESA-N 483.618 6.839 0 50 JKAA CSc1nc(Cl)cc(N2CC[C@]3(CCCN(C(=O)C[C@@H]4CC[C@H](C)[C@H](C)C4)C3)C2)n1 1875337965 KRNAGRFVMABGEH-PMECCGAFSA-N 451.080 5.133 0 50 JKAA C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N[C@H]1Cc2ccccc2N(C(=O)OC(C)(C)C)C1 1875352058 RQLCZYBCZOQYDX-LVXARBLLSA-N 485.628 5.950 0 50 JKAA O=S(=O)(Nc1noc(-c2cccc(F)c2)n1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 2325817562 BBCCAHMDGZYLDL-UHFFFAOYSA-N 453.539 5.144 0 50 JKAA C[C@@H](c1ccccc1)[C@H](NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(N)=O 2325877257 NILQLQWAFGTGSN-NYHFZMIOSA-N 456.373 5.053 0 50 JKAA O=C(Nc1ccccc1)c1ccccc1OC[C@@H](O)Cn1c([C@H]2CC=CCC2)nc2ccccc21 1213926 IKFJTVTWHFEWTJ-GMAHTHKFSA-N 467.569 5.552 0 50 JKAA COc1ccc2ccccc2c1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1cc(Cl)ccc1C 1217569 RDJXYMNGOJRQPW-JOCHJYFZSA-N 451.979 5.242 0 50 JKAA Cc1cc(Cl)c(Cl)cc1NC(=O)c1cccc(C(=O)Nc2cc(Cl)c(Cl)cc2C)c1 1738761 FOWSDJPDGBMFHV-UHFFFAOYSA-N 482.194 7.422 0 50 JKAA COc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 1857997 XDQDNBXPABISGH-UHFFFAOYSA-N 499.950 6.308 0 50 JKAA CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)c1 2138494 JKYDXDJPZHEILM-UHFFFAOYSA-N 458.514 6.125 0 50 JKAA FC(F)(F)c1cc(-c2cccs2)nc2c(-c3cccc4ccccc34)c(Cc3ccccc3)nn12 2291468 DGHAHWXVKZFQLY-UHFFFAOYSA-N 485.534 7.888 0 50 JKAA CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccccn1 2371067 YJSQQZJSDCHXMA-UHFFFAOYSA-N 456.575 5.219 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2-c2ccc(Cl)cc2)cc1 2508581 JTRHAOROCDYOMY-UHFFFAOYSA-N 463.006 6.244 0 50 JKAA COc1cc(/C=C2/N=C(SCC(=O)c3ccc(Cl)cc3)N(c3ccccc3)C2=O)ccc1O 2684154 XPJPDOYGIADASR-DEDYPNTBSA-N 478.957 5.414 0 50 JKAA CCCOC(=O)c1c(NC(=O)C(Cl)(Cl)Cl)sc(C)c1-c1ccc(CCC)cc1 2774027 AKEUQPKJRDLBDR-UHFFFAOYSA-N 462.826 6.552 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1cccc2c(Br)cccc12 2843866 PXRCAPCUPVQKPO-UHFFFAOYSA-N 454.176 6.036 0 50 JKAA Cc1ccc(CSCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 2852844 KMLGKPFCVLDNFS-UHFFFAOYSA-N 466.554 5.307 0 50 JKAA Cc1cc2nc(-c3cc(NC(=O)COc4ccc(Cl)cc4Cl)ccc3O)oc2cc1C 2930502 XPOTYEXJGYTIST-UHFFFAOYSA-N 457.313 6.142 0 50 JKAA Cc1c(Cl)c(=O)oc2cc(OC(=O)CCCNC(=O)OCc3ccccc3)c(Cl)cc12 3000096 QBPPDJCNTQRRRS-UHFFFAOYSA-N 464.301 5.020 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1nnc(SC/C=C/c2ccccc2)s1 3613149 HLDKOFLEOTZDGP-QPJJXVBHSA-N 462.394 5.124 0 50 JKAA Cc1ccc(SCc2cc(O)nc(Sc3c(-c4ccccc4)c4ccccc4[nH]c3=O)n2)cc1 9334747 HXLHMAWYUZRYKA-UHFFFAOYSA-N 483.618 6.443 0 50 JKAA Cc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@]3(C)C2=O)cc1 9371687 NBJAORGKVWUURF-CMYZZGIHSA-N 498.582 6.034 0 50 JKAA COc1ccc(C(=O)N(Cc2ccncc2)Cc2ccc(OCc3cccc(F)c3)cc2)cc1 11790342 VUOMVRZKMGFTMR-UHFFFAOYSA-N 456.517 5.651 0 50 JKAA CN(Cc1cccc(OC2CCN(C(=O)c3cccs3)CC2)c1)Cc1nnc(-c2ccccc2)o1 12164623 NNTZUMUZULJUFP-UHFFFAOYSA-N 488.613 5.114 0 50 JKAA O=S(=O)(c1cccc(F)c1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12217235 DOVZOGAJRRLQJW-UHFFFAOYSA-N 494.563 5.372 0 50 JKAA COc1cccc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)c1OC 12218905 DHEUAIOUKPZIGS-DEOSSOPVSA-N 493.575 5.286 0 50 JKAA CCn1nc(C)c(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)c1C 12455369 UEHJSJPFUZXWGR-SANMLTNESA-N 464.679 5.177 0 50 JKAA CC(C)C[C@H](C)NC(=O)Nc1ccc(Cc2ccc(NC(=O)N[C@H](C)CC(C)C)cc2)cc1 17123278 QRGCYYGDWPDZGO-OYRHEFFESA-N 452.643 6.390 0 50 JKAA N=C(S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 18249716 PIDIBXHLORHODD-DHIUTWEWSA-N 489.000 5.491 0 50 JKAA COc1cc(OC)c(-c2nnc(-c3ccccc3-c3ccc(C(F)(F)F)cc3)o2)cc1OC 23279693 ZMVDCPNTITZOSU-UHFFFAOYSA-N 456.420 6.115 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577484 NOZHEUIUIKOVST-BDYUSTAISA-N 485.381 6.853 0 50 JKAA O=C(Nc1s/c(=N\c2ccccc2)n(-c2ccccc2)c1-c1ccc(F)cc1)c1ccccc1 334162128 KFYLKWQQXFDISL-HYOGKJQXSA-N 465.553 6.830 0 50 JKAA CCCC(=O)O[C@H]1C=C2C(C)=C[C@@H]3[C@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 1772492785 VWKIFEBMJRFARL-QUSVQPPJSA-N 456.623 5.718 0 50 JKAA Cc1cc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)sc1-c1ccccc1 1775964822 GCWMVUWKVCUVSI-UHFFFAOYSA-N 467.569 6.645 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)Nc2ccc(C(=O)OC)cc2)cc1F 1775965138 FRLNLTZUAQHWPS-PKTZIBPZSA-N 499.542 5.606 0 50 JKAA COc1ccc2cc1OCCCCN(C(=O)c1cccnc1)CCc1c([nH]c3ccccc13)C2 1857702151 BNRDQLUGAAXEIT-UHFFFAOYSA-N 455.558 5.020 0 50 JKAA C[C@@H](c1ccccc1)[C@@H](NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(N)=O 2325877258 NILQLQWAFGTGSN-OYHNWAKOSA-N 456.373 5.053 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4Cl)c3n2)cc1 649108 VVTUWSWAPSLQOO-UHFFFAOYSA-N 463.271 5.902 0 50 JKAA COc1cc(-c2ccc(NC(=O)c3ccc(C)o3)c(OC)c2)ccc1NC(=O)c1ccc(C)o1 655941 FCOWTEXZPVATPG-UHFFFAOYSA-N 460.486 5.678 0 50 JKAA CCc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)cc1 825581 OSWDAHZZIYGJBP-UHFFFAOYSA-N 489.295 5.992 0 50 JKAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3N2)c1 883986 LBYMIGBDRBYDEB-QZTJIDSGSA-N 450.848 5.458 0 50 JKAA COc1cc(NC(=O)c2cc3ccccc3c(Br)c2OC)ccc1NC(=O)C(C)C 1066693 UGXLHRXSIAXJAS-UHFFFAOYSA-N 471.351 5.466 0 50 JKAA Cc1ccc(C(=O)COc2ccccc2N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 1153536 MNOWJYWRVRUQIC-BYVQZYKMSA-N 499.566 5.653 0 50 JKAA COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC 1441244 JKUDFFNPAUDZPJ-JWQCQUIFSA-N 486.395 5.893 0 50 JKAA Oc1c(Br)c(Br)c(Br)c(Br)c1Br 1687157 SVHOVVJFOWGYJO-UHFFFAOYSA-N 488.593 5.205 0 50 JKAA aggregator,biogenic,in-vivo Cc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 1835699 DVKGBQGVGNJZBW-UHFFFAOYSA-N 460.817 7.495 0 50 JKAA Fc1cccc(Cl)c1CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 2508639 ZCIKGOOGCFABFZ-UHFFFAOYSA-N 475.774 6.177 0 50 JKAA CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(COc4ccc(Cl)c(Cl)c4)o2)N3)C1 2738131 IHQDTMCPSXRLRE-IBGZPJMESA-N 464.374 5.069 0 50 JKAA COc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccc(Cl)cc2)cc1 2842339 MUOIGAUENLOPBE-UHFFFAOYSA-N 463.990 5.690 0 50 JKAA aggregator O=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1 3966076 KWLUIYFCMHKLKY-NDEPHWFRSA-N 487.640 6.351 0 50 JKAA in-vivo COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1Br 9906381 GIZBSSDZFYCNCM-UHFFFAOYSA-N 482.359 5.393 0 50 JKAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(N3CCCC3=O)cc2)cc1 11785573 KEUGVQRVHINCCV-UHFFFAOYSA-N 457.574 5.086 0 50 JKAA Cc1cccc2cc(CN(CCc3ccc(F)cc3)C(=O)C3CCC3)c(N3CCC[C@H](O)C3)nc12 11881975 XTEZJANQFMYXOW-SANMLTNESA-N 475.608 5.015 0 50 JKAA COC[C@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 12154589 OXWOBTWZZVQDGP-YEJXKQKISA-N 475.035 5.015 0 50 JKAA COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(C(=O)CCn2nc(C)cc2C)C2CC2)c1 12190292 KKWBLEQOMHQTHX-UHFFFAOYSA-N 498.627 5.622 0 50 JKAA CC(=O)Nc1ccc(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)cc1 12279532 XLBTZVOIZDDHPV-AREMUKBSSA-N 494.035 5.487 0 50 JKAA C[C@@H]1CCc2c(-c3nnc(SCC(=O)Nc4c(Cl)cccc4Cl)n3C)csc2C1 13325883 HZSHXKMNTXAVMX-LLVKDONJSA-N 467.447 5.706 0 50 JKAA COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1CC1CCCCC1 14993478 BQUKDBIOHCAWKM-RPWUZVMVSA-N 456.627 5.266 0 50 JKAA C[C@@H](Cc1cccs1)NC1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1 14994717 BFLVGOKZQCXBNQ-IBGZPJMESA-N 468.066 5.772 0 50 JKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3c(C)c(Cl)ccc23)c1 16392233 ILJHGHLQIIGUCD-UHFFFAOYSA-N 473.916 5.803 0 50 JKAA CCN(Cc1cn(CC)nc1C)C(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20615896 NWTKHBUSBLFFIH-UHFFFAOYSA-N 461.513 5.293 0 50 JKAA Brc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](C1CCCCC1)O2 25576598 PHRGDDJKJIVPLR-RSXGOPAZSA-N 461.403 7.052 0 50 JKAA Clc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2N=CNC2=N3)c1 25783966 AROZNQQYOMHVHB-RTWAWAEBSA-N 453.354 5.859 0 50 JKAA COc1cc(/C=C/C(=O)O)ccc1OCCCCOc1ccc(-c2ccc(F)cc2F)cc1 43761422 UKMIUODLKZYGJX-WLRTZDKTSA-N 454.469 5.976 0 50 JKAA COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCC1CCN(C(=O)OC(C)(C)C)CC1 113241937 HODLDQAFNUUMAJ-UHFFFAOYSA-N 497.567 5.783 0 50 JKAA O=C1[C@H]2[C@@H](c3ccccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1 136621254 LODGTGWMDUNYSX-PWRODBHTSA-N 483.749 5.154 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc5ccccc5nc4Cl)[C@H]3C2=O)cc1 245329493 ZQMYTSYIOLXNNG-WXFUMESZSA-N 469.928 5.248 0 50 JKAA O=S(=O)(c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)N1CCC(C(F)(F)F)CC1 263640143 ZCXAJGIHOHVHDX-UHFFFAOYSA-N 488.837 5.509 0 50 JKAA O=C(Nc1ccc(Br)cc1F)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 720210 MUZAIWQBRUPDTN-UHFFFAOYSA-N 485.647 5.431 0 50 JKAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3N2)c1 884190 AQBZFZDESRZZQR-CTNGQTDRSA-N 456.468 5.145 0 50 JKAA COc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(OC)c1 942468 NSXJBZAVQSNDRY-NTUHNPAUSA-N 453.922 5.597 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)cc1 1088487 ZIQNLBNFOUZYCM-UHFFFAOYSA-N 458.465 5.501 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(Br)cc1 1143293 VTHCDGQYWXQMAA-UHFFFAOYSA-N 465.376 5.428 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccccc1Br 1169145 LTTFNIKEVGXTMG-UHFFFAOYSA-N 452.333 5.384 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccncc3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 1171393 ATXGUMHIXVOTAB-QGZVFWFLSA-N 463.603 5.807 0 50 JKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1cccc(C(F)(F)F)c1 1815664 ONUNIBVRALKRAS-UHFFFAOYSA-N 491.585 6.733 0 50 JKAA COc1cc(NC(=O)c2ccc(COc3ccccc3Br)o2)ccc1OC(F)F 2793800 WPRNOMIFGGDXLV-UHFFFAOYSA-N 468.250 5.483 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)cc3n2)cc1 2852118 DJQUDJBCBOHYMM-UHFFFAOYSA-N 493.592 5.531 0 50 JKAA COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl 2865920 VUGVCZNWZVNHBV-UHFFFAOYSA-N 468.003 5.430 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2cccc(C(F)(F)F)c2)cc1 2980842 DVSANHOTPMSJGG-UHFFFAOYSA-N 470.557 5.006 0 50 JKAA COc1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1C)oc1ccccc12 4196252 WYGFEXBHQWJYPO-UHFFFAOYSA-N 464.572 5.106 0 50 JKAA CCOC(=O)c1c(CN2CCCC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 5222214 VYUQRLYKYWEPHX-UHFFFAOYSA-N 457.368 5.174 0 50 JKAA biogenic COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC(C)=O)cc4)cc3)CCCC2)cc1 8666834 FMQOPDYVNCVVTD-UHFFFAOYSA-N 472.541 5.323 0 50 JKAA aggregator O=C(Nc1cc(C(=O)N2CCC(c3ccncc3)CC2)c2c(c1)ncn2C1CCCC1)c1ccccc1 11782919 XGSGCSNUYVBUQB-UHFFFAOYSA-N 493.611 5.819 0 50 JKAA Cc1cccc(CN2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)c1 11998733 OHTGRLFLNOOZIJ-RUZDIDTESA-N 452.545 5.462 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(F)cc1)N2 12429168 KKBUWHSYCPUTBU-XGYNNQGISA-N 476.518 5.629 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 13320502 PUEBRIOJIYEWKY-UHFFFAOYSA-N 452.691 6.020 0 50 JKAA CCNC(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccc1)C2 15007836 AUTOWZBBISWROR-OAQYLSRUSA-N 458.505 5.304 0 50 JKAA COc1ccc(/C=C2\N=C(S)N(c3ccc(F)cc3)C2=O)cc1COc1cccc2cccnc12 20608104 IRHPVFDRIMHMIB-JCMHNJIXSA-N 485.540 5.635 0 50 JKAA COc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1ccccc1OC)N1NC=NC1=N2 25575343 OIODIVAEPSRRCX-JWQCQUIFSA-N 472.932 5.161 0 50 JKAA COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)cc1OC 25579046 YAKKYWRBDHAIRM-CJFMBICVSA-N 493.357 5.219 0 50 JKAA O=C(O)CCCCCCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1 44122476 JPSYGKLZPQMABW-UHFFFAOYSA-N 460.683 8.307 0 50 JKAA O=C(O)c1ccccc1Sc1ccc(OCCN2CCN(Cc3ccc(Cl)cc3)CC2)cc1 45068826 ISEDSIKBKOJQSJ-UHFFFAOYSA-N 483.033 5.386 0 50 JKAA C1CCC(P(CCCCP(C2CCCCC2)C2CCCCC2)C2CCCCC2)CC1 59447685 WNZGLXFLSFWPMP-UHFFFAOYSA-N 450.672 10.061 0 50 JKAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)cc1 229953773 ROOIBETVYZGEJE-OYUWMTPXSA-N 464.521 5.290 0 50 JKAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 230089840 MCXRWGDUDUJXOW-YSFYHYPLSA-N 494.494 5.165 0 50 JKAA O=C(NCCCCCCCCCCCCN[C@H]1CCCC[C@H]1C(=O)O)[C@H]1CCCC[C@H]1C(=O)O 247386961 KKFVLVJTNDFPHI-KEZOAJOQSA-N 480.690 5.128 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@@H]3CC[C@]12C 257347284 CHGXNBNSBAPZDU-AYLIVYOXSA-N 482.671 8.502 0 50 JKAA CCOc1ccc2sc(NC(=O)[C@H](Sc3ccc4ccccc4n3)c3ccccc3)nc2c1 334163297 NQYQFHSVELXYEY-XMMPIXPASA-N 471.607 6.715 0 50 JKAA O=C(N[C@H](C(=O)Nc1cccc(-c2ccc(O)nc2)c1)c1ccccc1)OCc1ccccc1 1875342595 ZHCFIVPEAVTTRQ-VWLOTQADSA-N 453.498 5.060 0 50 JKAA Cc1ccn(-c2ccc(C(=O)N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc2)n1 1875362027 MSWXDUPJZRZXMH-HHHXNRCGSA-N 471.004 5.382 0 50 JKAA Cn1cc(C(=O)N[C@@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)c(Cc2ccccc2)n1 2325825479 RBDDEJBHPRUDMK-SANMLTNESA-N 492.406 5.772 0 50 JKAA Cc1cc(C)nc(Nc2ccc(O)c(C(=O)N[C@H](Cc3ccccc3)c3ccc(C)c(C)c3)c2)n1 2325853118 DPYZLDIEIHMJKN-AREMUKBSSA-N 466.585 5.873 0 50 JKAA Cc1sc2nc(C)n(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)c(=O)c2c1C 652697 OAJUNJUEQMYMGX-UHFFFAOYSA-N 478.357 5.246 0 50 JKAA C[C@@]12C(=O)N(c3ccc(OC(=O)c4ccco4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1141687 AAVIYLKUOXSYBV-ZCPMNMJCSA-N 475.500 5.286 0 50 JKAA aggregator CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 1162021 XEEPUGHLVINWIV-UHFFFAOYSA-N 465.962 5.169 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 1173028 HKGUMVCZRHCAMZ-HNNXBMFYSA-N 452.576 6.005 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 1214023 LENWTYRXHUUREC-SJORKVTESA-N 455.267 6.103 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 1219005 DCAIXIKFYJDOSP-UHFFFAOYSA-N 457.711 5.928 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)Nc2ccccc2Cl)C1 2186018 YRKUVFKAPRGKKM-CYBMUJFWSA-N 459.398 6.684 0 50 JKAA COc1ccc(OC(=O)Nc2ccc(Cc3ccc(NC(=O)Oc4ccc(OC)cc4)cc3)cc2)cc1 2272324 YXPJGSFBLKZODD-UHFFFAOYSA-N 498.535 6.516 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CC[C@@H](c1ccccc1)C2 2759771 FZKPQUVPKDKMHH-OAHLLOKOSA-N 470.388 5.822 0 50 JKAA Cc1cc(OC(F)F)ccc1NC(=O)CSc1nccc(-c2ccc(Br)cc2)n1 2805436 CMNYTHNBDPWNKS-UHFFFAOYSA-N 480.334 5.547 0 50 JKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 2831889 OBKQQXMACJSBQT-UHFFFAOYSA-N 463.562 6.597 0 50 JKAA Cc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccncc2)cc1C 2837627 HJCHMXUJRMGHHJ-UHFFFAOYSA-N 451.393 6.001 0 50 JKAA Cc1ccccc1CN(c1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1)S(C)(=O)=O 2842794 GBEXBIZBPCOQNR-UHFFFAOYSA-N 489.062 5.137 0 50 JKAA CSc1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 2856809 XVLYKVJONMILOD-UHFFFAOYSA-N 488.634 6.056 0 50 JKAA CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 2861610 WYAMZLJJLVJYGW-UHFFFAOYSA-N 495.830 5.044 0 50 JKAA COC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 4199842 AKNZPLGRLJFZQL-MSOLQXFVSA-N 455.576 5.413 0 50 JKAA Cc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)sc1C(=O)N(C)C 8686040 CZENQEBSMFTWFN-JNFAEOHTSA-N 492.595 6.233 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3nsnc3c2)CC1 11870854 RYCRRPMZHQTNAF-RUZDIDTESA-N 494.661 5.487 0 50 JKAA Cc1nc(CN(C)Cc2ccc(OCCN(C)C(=O)c3ccc(C(F)(F)F)cc3)cc2)cs1 11998624 OLRHLTKWHZGLRS-UHFFFAOYSA-N 477.552 5.253 0 50 JKAA Cc1nc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)cs1 14880287 JQTULLVRFOOGPX-QFIPXVFZSA-N 454.567 5.034 0 50 JKAA COc1ccc(-c2csc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)n2)cc1 16192435 FTOALIIUNJENQS-UHFFFAOYSA-N 459.596 5.464 0 50 JKAA CC1=C(C)C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)[C@H](C(=O)O)C1 20568958 SXQHYQCTRYBHOT-WOJBJXKFSA-N 497.400 5.180 0 50 JKAA CC(=O)O/C(C)=C1\CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C 257348870 JMQKTPZTDQXLKF-WUSXGHDBSA-N 460.611 5.340 0 50 JKAA CO[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@]2(C)CC(C)(C)[C@@H]3C(C)(C)[C@]132 257350680 ZGVKDKWTAFHTSH-IKDPUGDASA-N 456.799 9.005 0 50 JKAA CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(Cl)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257358144 RXKYIIACANRIHP-VXGXWYCVSA-N 491.200 8.813 0 50 JKAA O=C1C[C@H](c2cc3ccccc3nc2N2CCCCC2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587642 JMGLXETZROXEQP-XMMPIXPASA-N 486.619 6.702 0 50 JKAA COc1c(Cl)cc(Cl)cc1[C@H](Nc1ccc(Cl)c(Cl)c1)[P@]1(=O)O[C@@H](C)[C@@H](C)O1 824517614 ZDZLPMXHEMRSTA-LSWGENMNSA-N 485.131 7.436 0 50 JKAA O=C(O)Cc1c(-c2ccc(Cl)cc2)oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c12 2049252050 GUOVUIPDIGAWEJ-UHFFFAOYSA-N 462.841 5.565 0 50 JKAA C[C@@H](NC(=O)c1cc2c(Br)ccc(Cl)c2[nH]1)[C@@H](O)c1ccc(Br)cc1 2325851231 SQHROMKATQJIKE-VVVCHXIZSA-N 486.591 5.198 0 50 JKAA O=C(Nc1ccc(Cn2cccn2)cc1)c1cccc(COc2ccc(Br)cc2)c1 654005 LZXPUKDBVBTGCP-UHFFFAOYSA-N 462.347 5.525 0 50 JKAA Cc1c(CC(Cl)(Cl)Cl)c2c(n1-c1ccc(Br)cc1)CC(C)(C)CC2=O 717288 BYDCOYIDCIBAMT-UHFFFAOYSA-N 463.630 6.616 0 50 JKAA COc1cc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)cc(OC)c1OC 989613 UCCBMGBMJJOJEG-UHFFFAOYSA-N 483.318 5.535 0 50 JKAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)cc1 991953 FJGGINBDVLEFSF-UHFFFAOYSA-N 461.337 5.001 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)sc(C(=O)N(C)C)c1C 1113399 FDLANSKLCVKHAV-UHFFFAOYSA-N 487.581 5.321 0 50 JKAA Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)c1 1143127 RLWLNIMSHWXEPK-UHFFFAOYSA-N 479.433 5.864 0 50 JKAA CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 1159841 WJDAWUVKTJXBQC-UHFFFAOYSA-N 450.325 6.419 0 50 JKAA COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1Cl 1220726 HABMRMQFMUABRG-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA Cc1ccc(NC(=O)Oc2ccc(-c3ccccc3)cc2Br)c(Br)c1 1738266 LCCWYTPKZABCGQ-UHFFFAOYSA-N 461.153 6.798 0 50 JKAA COc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1Br 2051958 NXVPIFZRBHQEJR-UHFFFAOYSA-N 457.711 6.172 0 50 JKAA Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2-c2ccccc2)c1 2507717 MJXYBARTWORNQC-UHFFFAOYSA-N 464.594 6.435 0 50 JKAA COC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc2c1CC[C@@H](C(C)(C)C)C2 2739546 IWLHIWMCRYTMLU-CYBMUJFWSA-N 467.534 5.548 0 50 JKAA COc1cccc(NC(=O)Nc2nnc(-c3ccccc3SCCOc3ccc(C)cc3)s2)c1 2824507 QBOYEIZWBFHMLH-UHFFFAOYSA-N 492.626 6.337 0 50 JKAA Cc1sc2ncnc(SCC(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)c2c1C 2846145 QHDFIGWROYWDFY-UHFFFAOYSA-N 462.625 6.316 0 50 JKAA COc1ccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1OC 2867798 MDJATGGTWHTDDY-UHFFFAOYSA-N 463.331 5.934 0 50 JKAA CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(F)c1 2868332 RSCPPNKDEMGWPX-UHFFFAOYSA-N 483.396 5.486 0 50 JKAA CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 2871665 OEGLBLQJFXACBI-QHCPKHFHSA-N 495.453 5.969 0 50 JKAA NC(c1ccc(-c2ccccc2)cc1)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 4552074 ALRBIXSPEBFRJH-UHFFFAOYSA-N 487.646 8.938 0 50 JKAA O=C(c1cncs1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccsc2)C1 11882258 WPRNGZVQXLQAQS-UHFFFAOYSA-N 483.014 6.139 0 50 JKAA CC(C)=CCN1CCC(O)(c2ccc3oc(C(=O)NCc4nc5ccccc5s4)cc3c2)CC1 12039962 PNLZGPLEPRHKCI-UHFFFAOYSA-N 475.614 5.222 0 50 JKAA CCc1ccc(CN2CCC([C@H](Cc3ccccc3)N(CC)C(=O)C3CCOCC3)CC2)cc1 12099793 CGBCFXBRPDMROB-LJAQVGFWSA-N 462.678 5.347 0 50 JKAA c1ccc(Cn2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccsc3)CC2)cc1 14955044 WJOTZGNXLWQSJO-JOCHJYFZSA-N 454.665 5.039 0 50 JKAA Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 16292579 CWTFZFCECTYIQH-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)NC2CCCCC2)cc1 19912589 URRHQGSTCQOZJP-ULJHMMPZSA-N 462.977 6.128 0 50 JKAA Cc1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)c(C)c1 100113496 UCLGFUBTHKBLNU-DJUAPZDMSA-N 492.013 5.404 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC(F)F)c(OC)c2)cc1 245245167 BBLMHVXWFGIYKD-RDPSFJRHSA-N 452.457 5.548 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OC)c(Br)c4)Oc4ccccc4[C@H]3C2)cc1 248184752 GWLCJWABOSCGSB-QPPBQGQZSA-N 465.347 5.709 0 50 JKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]1C(=O)C[C@@H]1[C@H]3CC[C@@H](Oc4ccccc4)C[C@H]3CC[C@H]12 261490484 MWOKEIBFVFMCKD-HRIFAYCDSA-N 452.635 6.081 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CN2C(C)=O)[C@@H]4C)C1 1772492111 XBYGONLLFUVZNC-DWQKVRKGSA-N 499.736 6.197 0 50 JKAA Cc1cc(NC(=O)c2cc(-c3ccccc3C)nc3c2cnn3C(C)C)nc(-c2ccccc2)n1 1776004861 OTJGALPOCUMIAO-UHFFFAOYSA-N 462.557 6.005 0 50 JKAA O=C1O[C@H](C(=O)Nc2cc(Cl)ccc2OCCC2CCCCC2)Cc2cc(Cl)ccc21 1875342945 AOMPSHWRCWAHCB-QFIPXVFZSA-N 462.373 6.063 0 50 JKAA C[C@@H](c1ccc(Cl)cc1)N1C[C@H](C(=O)N2Cc3cc(Cl)ccc3C[C@H]2c2ccccc2)CC1=O 1875347876 YFDPEQRTCTWXDL-RNHNHXFSSA-N 493.434 6.229 0 50 JKAA Cc1ccccc1COc1c(C)cc(CN(C)C(=O)c2cc(-c3ccc(O)cc3)[nH]n2)cc1C 2325853358 MUJVEEXTODILQC-UHFFFAOYSA-N 455.558 5.559 0 50 JKAA Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(NC(=O)c2cccc3ccccc23)cc1 680518 AFNVUTIPLMPRPW-UHFFFAOYSA-N 478.577 5.863 0 50 JKAA CC[C@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3nccs3)n(-c3ccccc3)c(=O)c21 1057731 UXONSKNJEUIIBE-AREMUKBSSA-N 488.638 5.311 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3ccccc3c2=O)cc1 1088894 UCKMZZLPBOIYIP-UHFFFAOYSA-N 459.571 5.132 0 50 JKAA Brc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccccn4)ncnc32)cc1 1108618 VGCUGSRFEKMIAO-UHFFFAOYSA-N 456.347 5.857 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)COc2ccc3ccccc3c2)c(C(=O)OC(C)C)c1C 1217352 MDZDDJQRXSNMEH-UHFFFAOYSA-N 482.602 5.274 0 50 JKAA O=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)Nc1ccc(Cl)c(Cl)c1 2215186 BALHKHQGJITMDW-UHFFFAOYSA-N 462.406 5.883 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1C 2262680 XVPDMDARFZUODL-UHFFFAOYSA-N 494.418 5.439 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3C)n2-c2ccccc2)cc1 2507698 XZQKZJPSRBMNSE-UHFFFAOYSA-N 478.021 5.880 0 50 JKAA Cc1ccc(-n2c(S)nnc2-c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(C)c(C)c2)N3)c(C)c1 2791062 CZWSRDXMAIEBGV-RXVVDRJESA-N 498.578 6.313 0 50 JKAA O=C(CSc1nccc(-c2ccc3ccccc3c2)n1)Nc1nn(Cc2ccccc2)cc1Cl 2805586 CVSVHQJNBOBOJQ-UHFFFAOYSA-N 486.000 5.926 0 50 JKAA COc1ccc(C(=O)Nc2ccccc2Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1 2973693 YZYFVPXOXGDLAX-UHFFFAOYSA-N 460.537 6.544 0 50 JKAA C[C@H]1CCCN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@@H](C(C)(C)C)C3)C1 2983927 GHPFYFUTQLSBIV-DLBZAZTESA-N 456.627 6.163 0 50 JKAA COc1ccc(-c2nn(CN3CCC(c4ccccc4)CC3)c(=S)n2-c2ccccc2)cc1 9805900 LSUMDQZESRJMDK-UHFFFAOYSA-N 456.615 5.916 0 50 JKAA Clc1ccc([C@H](c2ccccc2Cl)n2nnnc2C2(NCc3ccccc3)CCCCC2)cc1 9969702 QHQBSEPBNNSUCX-RUZDIDTESA-N 492.454 6.567 0 50 JKAA COc1ccccc1NC(=O)c1cc(CNCc2ccc(C(F)(F)F)cc2)cc(NC(C)=O)c1 11841420 FGLBLAXIHHUUDP-UHFFFAOYSA-N 471.479 5.215 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)[C@H]2CCCO2)nc1CNC(=O)c1[nH]c2c(C)ccc(C)c2c1C 12079161 XAADKRULFGJHEI-JOCHJYFZSA-N 486.572 5.104 0 50 JKAA O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2 12158746 JLWMLJKHAIDANO-SANMLTNESA-N 494.570 5.559 0 50 JKAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Cl 12372356 JMFHJSPCNBQIPG-XYGWBWBKSA-N 492.406 5.913 0 50 JKAA CCOC(=O)C1=C(NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)S[C@H]2CCCC[C@H]12 12412804 ILYAGLMZYSYEHA-ICSRJNTNSA-N 485.005 5.402 0 50 JKAA COc1ccc(CN2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)c(Cl)c1OC 14992585 XPDXPQZGZLAYGC-LJQANCHMSA-N 455.961 5.641 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccc(C)cc1 16162404 GUXORDHCZLSZQJ-UHFFFAOYSA-N 464.631 5.823 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2ccc(Cc3ccncc3)cc2)sc(C)c1-c1ccccc1 20168136 GKXVYCNCWAJFOM-UHFFFAOYSA-N 487.650 6.695 0 50 JKAA COc1cc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)ccc1O 20210680 MIRGVRYDOUHBCI-HSZRJFAPSA-N 452.558 5.299 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 39942007 UDXDFWBZZQHDRO-WADDGTCXSA-N 468.766 8.596 0 50 JKAA BrC1(Br)[C@H]2C[C@]34CC=CC[C@]3(C[C@H]21)C4(Br)Br 101143876 GKRZJKHPXKOPBA-UTINFBMNSA-N 475.844 5.335 0 50 JKAA Brc1ccc(/C(=C(\c2ccccc2)c2ccc(Br)cc2)c2ccccc2)cc1 113040125 BBSNJTOHVHUCRF-OCEACIFDSA-N 490.238 8.219 0 50 JKAA COc1cccc2c1O[C@@H](c1ccc3noc(-c4ccccc4)c3c1)N1N=C(c3ccccc3)C[C@@H]21 169680743 DORXAFMSZNPINO-YZNIXAGQSA-N 473.532 6.746 0 50 JKAA CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@@H]1c1ccsc1 170619441 FVQPNEKLFFUHTM-JOCHJYFZSA-N 461.974 5.618 0 50 JKAA O=C(C(=O)N(Cc1ccccc1)Cc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12 214074113 IZSZZUPQOMEIAX-UHFFFAOYSA-N 458.561 6.101 0 50 JKAA CC(C)OC(=O)/C(Br)=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 223020332 KDZWTGYCFWOXMR-WUXMJOGZSA-N 472.183 5.128 0 50 JKAA COc1cc(-c2nc(-c3c[nH]c4cc(Cl)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526812 ZMPBJQXNGNNGAV-UHFFFAOYSA-N 463.877 5.227 0 50 JKAA O=C(CSc1nn(-c2ccccc2)c(=S)s1)N1c2ccccc2CCc2ccccc21 912704 PJFPGRRZNLJUDC-UHFFFAOYSA-N 461.637 6.219 0 50 JKAA Cc1sc2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1-c1ccccc1 935968 CJNNCZDDUAFCAY-UHFFFAOYSA-N 477.895 5.744 0 50 JKAA COc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1 1768759 HEIVJBRDJJBZEU-UHFFFAOYSA-N 497.041 5.963 0 50 JKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(O[C@H](C)C(=O)OCc3ccccc3)ccc2c1=O 1770210 ONVXEMYPZKQXOT-MRXNPFEDSA-N 498.453 5.998 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)sc2c1CCCCCC2 2083768 CHOVQBVTIKDSAW-UHFFFAOYSA-N 460.555 6.254 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1Cl 2305015 ZIHYJSKOKSCQBW-UHFFFAOYSA-N 488.421 6.406 0 50 JKAA O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2556732 VSGACONKQRJFGX-NDEPHWFRSA-N 463.533 5.888 0 50 JKAA in-vitro COc1ccc([C@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 2731800 IUEMEGMNHRAWNQ-XZOQPEGZSA-N 457.448 5.567 0 50 JKAA O=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1cccc(COc2ccc3c(c2)CCC3)c1 2799268 YFZYANTYCOSXHT-UHFFFAOYSA-N 476.939 5.439 0 50 JKAA Cc1cc(NC(=O)COc2ccccc2)ccc1-c1ccc(NC(=O)COc2ccccc2)cc1C 2839313 BTYVVPXJHMLEOX-UHFFFAOYSA-N 480.564 6.005 0 50 JKAA COc1ccc(NC(=S)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)cc1OC 2853384 KKMVYUMVKAJKKR-UHFFFAOYSA-N 465.406 5.681 0 50 JKAA CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)C(c4ccccc4)c4ccccc4)cc3)nn12 2865889 BWWQHGOMAFUCCM-UHFFFAOYSA-N 498.637 5.060 0 50 JKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(I)c4)c3)nc2c1 2946078 WRVXBCQBPQBALI-UHFFFAOYSA-N 488.712 6.314 0 50 JKAA O=C(N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1cccc(Cl)c1 4017475 NREXLVXYDLHNOG-GOSISDBHSA-N 487.239 5.906 0 50 JKAA CCCSc1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccc(C)cc3)oc3ccccc23)n1 8614304 LSYNDUJXUHFZIO-UHFFFAOYSA-N 480.977 6.191 0 50 JKAA COC(=O)C1=CN(CCC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(Cl)cc1 8955593 PPHJJTYBTUBNSN-UHFFFAOYSA-N 470.009 5.460 0 50 JKAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2Cl)CC1 9850087 OMTDZTRPBUVYGR-UHFFFAOYSA-N 486.399 5.954 0 50 JKAA COc1ccc(-c2nc3cc(Cl)ccc3n2-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 12381553 JHTSTEKAGHSHAK-UHFFFAOYSA-N 463.021 7.655 0 50 JKAA COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)c3ccccc23)cc1 17146387 JRDHTASKNWPANF-UHFFFAOYSA-N 488.613 5.532 0 50 JKAA CCOc1ccccc1N1CCN(C(=O)c2c(C)c(-c3cc(C)ccc3C)nc3ccccc23)CC1 20190157 YLJQFNYBIBLFBO-UHFFFAOYSA-N 479.624 6.188 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(Cc2ccncc2)cc1 20220756 OIKMBFGKZDNOPR-UHFFFAOYSA-N 459.596 5.996 0 50 JKAA OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2cccc3ccccc23)CC1 20509437 LLJNAUHWVJXYFE-UHFFFAOYSA-N 452.623 6.185 0 50 JKAA O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 20533863 MDFSRMFALNWXJG-UHFFFAOYSA-N 496.825 6.824 0 50 JKAA O=c1c(CN2CCC(O)(c3ccc(Br)cc3)CC2)coc2c(Cl)cc(Cl)cc12 23281243 DCWAFIHZRIHHCX-UHFFFAOYSA-N 483.189 5.346 0 50 JKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)O 64859520 HIKGLCYKBLODNY-KUBAVDMBSA-N 468.766 10.450 0 50 JKAA in-vitro O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 216312311 DECWPTMALFXWDM-CRNKYVSFSA-N 497.554 5.115 0 50 JKAA Clc1ccc2c(-c3ccccc3)nc(N3N=C(c4cccs4)C[C@H]3c3cccs3)nc2c1 225515934 LIVOKQYIWQKDJT-NRFANRHFSA-N 473.026 7.429 0 50 JKAA COc1ccc(OC)c([C@H]2N[C@@H](c3cc(OC)ccc3OC)[C@@H](C)[C@](O)(c3ccc(F)cc3)[C@H]2C)c1 239425863 VJYRHMWHMJCQEM-AQTHMVHWSA-N 495.591 5.406 0 50 JKAA Cc1ccc([C@]23C[C@H](C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)[C@H]3Oc2ccccc2)cc1 248077743 IXHRDQVXIDVSPC-VUECSZSYSA-N 488.587 6.124 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@]6(CC[C@@H](C)CO6)[C@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 253501000 CZCROZIJKBXZDP-OZTBERQKSA-N 456.667 6.285 0 50 JKAA CCCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257359143 YRLNNPIPHGFZON-ONMTWXJHSA-N 485.797 8.923 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(C(=O)c1cc(-c3ccccc3)no1)CC2 299782440 GFFBPJXVDUGDIX-DEOSSOPVSA-N 483.612 5.212 0 50 JKAA O=C(CCn1ccc2ccc(Br)cc21)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775942353 DBKXAXFIVASQQF-LBZQVFOQSA-N 494.433 5.125 0 50 JKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cccc(F)c2)cc1Br 1775975784 GATKJEKUYZFLSF-UHFFFAOYSA-N 468.278 5.826 0 50 JKAA COc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OC)cc4)cc3)cc2)cc1 639332 NIQALSYPDGRBLU-UHFFFAOYSA-N 466.537 5.799 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2ccccc2)cc1 840749 MGYSEHZVAVTFJI-UHFFFAOYSA-N 470.594 5.321 0 50 JKAA Cc1ccccc1Cn1cc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cn1 1003046 FBYFMZKHVJKPIC-UHFFFAOYSA-N 458.472 5.139 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCCC1)Cc1ccccc1-2 1823722 JELSFACBOWVDQX-UHFFFAOYSA-N 466.647 5.829 0 50 JKAA biogenic C[C@H](OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12)C(=O)c1ccccc1 2312882 WBGICBOOSJDGKG-HNNXBMFYSA-N 494.772 6.746 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)cc1 2384405 ZXOGBEQKQINKCC-UHFFFAOYSA-N 486.380 6.245 0 50 JKAA COc1ccc(Br)cc1CN(C(=S)Nc1ccccc1)c1ccc(C(C)C)cc1 2544792 MJSOQAJPLMZPDS-UHFFFAOYSA-N 469.448 6.985 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H](CC)Oc2ccc(C)c(C)c2)sc2c1CC[C@@H](C(C)(C)C)C2 2783325 BNAKNGWFPOPPED-NQIIRXRSSA-N 471.663 6.489 0 50 JKAA Cc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3N2)cc1 2840332 HNEMSGXEOBXYRM-ROUUACIJSA-N 484.856 6.479 0 50 JKAA O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1cc(I)ccc1Cl 2852182 VQCBPCHVIRCLHO-UHFFFAOYSA-N 492.769 5.323 0 50 JKAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1I)c1ccccc1 2874751 BRVXQSRPIIRYJT-OAHLLOKOSA-N 470.310 5.035 0 50 JKAA O=C(c1ccccc1)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN12 8426607 XOJQLDVZHMIIFU-REWPJTCUSA-N 467.750 5.855 0 50 JKAA COc1ccccc1CN1C[C@H](Sc2ccccn2)C[C@H]1C(=O)Nc1ccc2sc(C)nc2c1 12041818 SELJBJRJYISGNW-IRLDBZIGSA-N 490.654 5.382 0 50 JKAA Cc1c(C(=O)NCC2(c3ccccc3)CCCC2)sc2ncnc(NCc3ccccn3)c12 12572147 JYAYYDLPMRSBEN-UHFFFAOYSA-N 457.603 5.249 0 50 JKAA CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cccc4cccc(c34)C2=O)cc1 13136400 CRISSOVLMQVVGI-RUZDIDTESA-N 464.521 5.085 0 50 JKAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14530791 VJNZCONLDTYODF-UHFFFAOYSA-N 484.625 5.268 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCC3CCCCC3)cnc2n1C[C@@H]1CCCO1 14539000 GORQICKNEGSMOY-QFIPXVFZSA-N 490.604 5.246 0 50 JKAA C[C@H](Cc1cc(C(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)on1)c1ccccc1 14981564 MMCHTDMOOYUESZ-QGZVFWFLSA-N 458.480 5.163 0 50 JKAA O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 18245039 KLTSTBMEWMKVDE-GASCZTMLSA-N 465.764 5.379 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3cn(CC)nc3C(=O)NC3CCCCC3)c3ccccc3n2)cc1 20212844 RVNFKOJSLLZOIA-UHFFFAOYSA-N 495.627 5.995 0 50 JKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25577425 IKROOTNAKNALID-LSYYVWMOSA-N 452.941 6.554 0 50 JKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 25579259 QAJLFPGURJQZRL-NVQXNPDNSA-N 464.949 5.998 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(F)cc2)cc1OC 25579374 HTFPJNXJPYOBMF-HYBUGGRVSA-N 473.331 6.392 0 50 JKAA COc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(C)cc3)=NN21 25783151 YHUYPDOUPNNQDF-URXFXBBRSA-N 483.793 6.662 0 50 JKAA CN(Cc1cccc(Oc2ccccc2)c1)Cc1nnc(SCc2ccccc2Cl)n1C 55042273 RTPKVXRTXNPITE-UHFFFAOYSA-N 465.022 6.185 0 50 JKAA COc1ccc2c(c1)c(CC(=O)Sc1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 71770748 JSCPLYOMTYZROH-UHFFFAOYSA-N 463.986 6.470 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(N(C)C)cc1 239309885 HWSHRYFTGHYBCB-UHWDAMPQSA-N 472.610 5.891 0 50 JKAA Cc1ccc([C@H](CCNC(=O)C[C@@H](c2ccccc2)[C@H]2CCOCC2(C)C)c2ccco2)cc1 248139244 DYVFNSJWOYKOKU-GMQQYTKMSA-N 459.630 6.463 0 50 JKAA biogenic Brc1ccc(N=N/C(=N/Nc2ccc(Br)cc2)c2ccccc2)cc1 257370760 NFDDFZWHDCFSDK-QVQUTCOESA-N 458.157 6.769 0 50 JKAA CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@@]12C 257520683 QFPLAAZRZNKRRY-VGYIVZNUSA-N 454.695 7.320 0 50 JKAA biogenic CCc1c(Cl)nc[nH]c1=NCC1(F)CCN(C(=O)[C@@H](CC2CCCCC2)C(C)C)CC1 1875338015 LWTQBHYIEGGQJZ-FQEVSTJZSA-N 453.046 5.100 0 50 JKAA COc1cc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)ccc1OCc1ccccc1 953829 ILWGUEOZKNAPIB-JIIJFUIFSA-N 476.598 5.211 0 50 JKAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1cccc(Cl)c1 1162723 NXFATOAXQQASJK-UHFFFAOYSA-N 483.804 5.476 0 50 JKAA Brc1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 2026708 PHDSXCAIWLWXSR-UHFFFAOYSA-N 455.153 6.565 0 50 JKAA CCc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@@H](c2ccccc2)C3)cs1 2105154 BPEQYFWSSODNAJ-QGZVFWFLSA-N 453.629 6.462 0 50 JKAA CSc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2860741 SJGHTAVWMXRJNM-HSZRJFAPSA-N 475.497 5.128 0 50 JKAA Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)c2c1 2867820 WEGVLTFZFPIGRF-UHFFFAOYSA-N 455.867 6.838 0 50 JKAA O=c1cc(-c2ccccc2)c2c(OCc3ccccc3F)cc(OCc3ccccc3F)cc2o1 3214428 DIGKDDYQNIXGSY-UHFFFAOYSA-N 470.471 6.896 0 50 JKAA Cc1ccc(-c2csc3ncnc(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)c23)cc1 8433014 MKXJZEMQQIYZJC-UHFFFAOYSA-N 455.414 6.300 0 50 JKAA Cc1[nH]c2ccc(C(=O)N(Cc3ccc(OC[C@@H]4CCOC4)cc3)Cc3cccnc3)cc2c1C 12151640 GFQRIJOCKYSRFA-XMMPIXPASA-N 469.585 5.438 0 50 JKAA COc1cccc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)c1OC 12244718 PCZHDRCMMMFHHN-JOCHJYFZSA-N 494.661 5.219 0 50 JKAA CSc1ccccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccoc2C)CC1 14993080 ODGJELZJNJMCEG-VWLOTQADSA-N 476.642 5.546 0 50 JKAA COc1cc(OC)c([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc1OC 15636461 FIPNSAAEIWNOKX-JOCHJYFZSA-N 453.516 5.038 0 50 JKAA CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCc1csc(-c2cccc(C)c2)n1 20214873 LCRXKINAHSTXGN-UHFFFAOYSA-N 471.051 6.563 0 50 JKAA CC(C)(C)OC(=O)N[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O 28630903 OYXZPXVCRAAKCM-AREMUKBSSA-N 497.595 5.244 0 50 JKAA in-vitro Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(-c5ccccc5)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100702405 BYYDXYNPXVXEOR-OFSOJUDTSA-N 478.979 7.068 0 50 JKAA COc1cccc([C@@H](CNC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c2c[nH]c3ccccc23)c1OC 222035178 JKTRLJGOXYYPJS-IDQPVTNFSA-N 488.628 5.155 0 50 JKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC(C)=O)ccc5[C@@H]4CC[C@@]3(C)[C@@H]2OC(C)=O)cc1 226406426 XTWNDBCQIVBUMG-UKJSXSTOSA-N 474.597 6.102 0 50 JKAA COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13c4c(OC)ccc(OC)c4[C@H](C[C@H]12)[C@@H](C(C)C)[C@@H]3O 229753264 DLBTTXKMLBYQCR-QWDUYPOVSA-N 470.650 5.471 0 50 JKAA biogenic O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@@](C(=O)O)(c2cccc(Br)c2)C1 1857780164 PGJILKVHNBLKAK-SANMLTNESA-N 492.369 5.426 0 50 JKAA Cc1ccc(C(=O)Nc2nnc(-c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)cc3)s2)cc1 1857800636 MTEIPBNSFRLXBF-UHFFFAOYSA-N 484.002 5.393 0 50 JKAA O=C(Nc1ccc(F)cc1)[C@H](Oc1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1 1875268877 ZESJLLJTCOVYSC-RUZDIDTESA-N 476.345 7.014 0 50 JKAA Cc1cc(C(=O)N(CCCNC(=O)[C@@H]2CCC[C@H]3[C@H]2C3(F)F)Cc2ccccc2)c(C)cc1Cl 1875346571 HMRKHMAMUGCRME-SFLYRZDNSA-N 489.006 5.787 0 50 JKAA CCOC(=O)Nc1sc(-c2ccc(Oc3ccc(C(C)C)cc3)cc2)nc1-c1ccc(Cl)cc1 2050024822 AXWZMOZSNKFLSY-UHFFFAOYSA-N 493.028 8.615 0 50 JKAA CCCCc1oc2ccccc2c1C(=O)N(CCOCCN(CC)CC)Cc1ccccc1 2325862635 AQGBQPOUDUNPRP-UHFFFAOYSA-N 450.623 5.776 0 50 JKAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 1003152 DRHAYDQFBSVECJ-UHFFFAOYSA-N 499.977 6.446 0 50 JKAA COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)cc1 1060118 ZQZAEHLVDFAPPU-MRXNPFEDSA-N 466.921 5.093 0 50 JKAA CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 1066909 WTFNHDYPHXMRRQ-UHFFFAOYSA-N 479.631 5.348 0 50 JKAA Cc1ccc2c(C(=O)Nc3cnn(Cc4ccc(Cl)cc4)c3)cc(-c3ccccn3)nc2c1C 1073831 CHHPXWUIRXAABI-UHFFFAOYSA-N 467.960 6.064 0 50 JKAA COC(=O)c1c(NC(=O)c2csc3c2CCCC3)sc(C(=O)Nc2ccccc2C)c1C 1116649 SRTIVHGUKSAGRN-UHFFFAOYSA-N 468.600 5.596 0 50 JKAA CCOc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 1170398 ZZZOLIMRFWDZPZ-INIZCTEOSA-N 481.232 5.151 0 50 JKAA Cc1ccn2cc(-c3cccc(NC(=O)c4cc5cc(Br)ccc5oc4=O)c3)nc2c1 1191338 POGOXTFKXWBUMI-UHFFFAOYSA-N 474.314 5.431 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2ccc(Cl)cc2)cc1 1302738 SCEZUUAAGNGHSE-UHFFFAOYSA-N 452.942 5.766 0 50 JKAA O=C(COC(=O)c1ccccc1N1C(=O)c2ccccc2C1=O)c1ccc(C2CCCCC2)cc1 1847757 XBQODAFHAWRBCG-UHFFFAOYSA-N 467.521 5.575 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 2088123 POJYDZDLQUIASL-HUUCEWRRSA-N 488.819 6.468 0 50 JKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc(Cl)c4)c3)nc2c1 2391654 DOMNHIZAJYDSTF-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(I)c1 2408099 MGRXWOSKQQYFEI-UHFFFAOYSA-N 499.333 5.226 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2)cc1 2658084 XGKDEONFCIWSJM-UHFFFAOYSA-N 498.530 6.083 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3n2)c(OC)c1 2737094 HDCPDJGOWRFNGC-UHFFFAOYSA-N 476.532 6.964 0 50 JKAA CCc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc34)c2C(N)=O)cc1 2743409 CMCGTYZWEZNUBI-UHFFFAOYSA-N 495.604 6.754 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C)c1-c1ccc(OC)cc1 2763876 FXYJWAWDJNUFNA-UHFFFAOYSA-N 463.511 5.268 0 50 JKAA CC(C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccc(-c2ccccc2)cc1 2814120 VSAMBUJPZUMQMO-NDEPHWFRSA-N 491.591 5.999 0 50 JKAA COCCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccc(Cl)cc1 2837918 VNRWDNLYJJXDKK-UHFFFAOYSA-N 495.830 5.047 0 50 JKAA CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc(Br)cc1Cl 2858944 VSUAHVXVSASXBB-UHFFFAOYSA-N 499.192 5.622 0 50 JKAA CSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 2874401 CCTSYFDDAMGIQU-UHFFFAOYSA-N 461.008 5.732 0 50 JKAA CCOc1cccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)c1 2882515 RNPKDEIWBPVHDT-QHCPKHFHSA-N 476.989 6.386 0 50 JKAA O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc2c(c1)CCCC2 2993160 RIFYHOKPTMBSSH-HKBQPEDESA-N 461.561 5.726 0 50 JKAA CC(C)n1c(/C=C(/OC(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)nc2ccccc21 3876574 DHCQWUFQIFGLMZ-HZHRSRAPSA-N 451.353 7.279 0 50 JKAA O=C(Cc1ccccc1)N(CCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1 8399539 SHDUEIDQHCEGHN-UHFFFAOYSA-N 476.620 5.529 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccc(Cl)cc3)CC2)c1 12247080 BTRPJBFMKCKKRD-DEOSSOPVSA-N 499.080 5.580 0 50 JKAA Cc1cccc([C@H]2CCCN(C3CCN(c4ccc(C(=O)NCc5cccnc5)cc4)CC3)C2)c1 14881758 JQIXPBKIRGSKMY-MHZLTWQESA-N 468.645 5.168 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 15227313 PVEXFACEIKLHFN-LBNVMWSVSA-N 468.940 6.254 0 50 JKAA O=C(COC(=O)c1cc(-c2ccc(I)cc2)nc2ccccc12)c1ccccc1 15856670 DCXWJWKRZQYNTM-UHFFFAOYSA-N 493.300 5.546 0 50 JKAA CCCCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18246837 WNBROYDSJOOPSX-TXFWVUOCSA-N 451.522 5.040 0 50 JKAA COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)c1cccc(C(F)(F)F)c1 20220965 CYJOTPCQYRZNDT-UHFFFAOYSA-N 454.451 5.120 0 50 JKAA Clc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577301 LERVMPPBRAUOKQ-AOYPEHQESA-N 479.794 8.042 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(F)c2)cc1 25582852 IYOUVWDOVNURRT-FYYLOGMGSA-N 453.311 5.839 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2c(F)cccc2Cl)cc1 25783187 NNRCVRQUVYMTPV-NFBKMPQASA-N 487.756 6.493 0 50 JKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccc3c(c1)OCO3)O2 100702597 ZCOFLORSTHCDKN-CVDCTZTESA-N 483.749 6.074 0 50 JKAA O=C(COc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1 239305981 GGKIWEQWZIVAIU-OXXFDUNKSA-N 475.544 5.173 0 50 JKAA Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)cc2)cc1 239338691 KYYXOERTNPUFPG-YZWPFYHMSA-N 450.538 5.177 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2[C@@]1(C)O 248342576 YLHQFGOOMKJFLP-HAJLGEAOSA-N 488.709 5.177 0 50 JKAA biogenic,in-vitro CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)[C@@H]5OC(C)(C)O[C@@H]5CC[C@]4(C)[C@@H]3CC[C@@]12C 257348997 KSKCWHFYKVFCKU-GBKIVBSOSA-N 460.743 7.353 0 50 JKAA COc1cccc(-c2nc(-c3cc(Cl)cc(Cl)c3O)[nH]c2-c2oc(C)cc(=O)c2O)c1 1776111844 SPDKYJIQSHCMKZ-UHFFFAOYSA-N 459.285 5.399 0 50 JKAA CCc1ccccc1Oc1ccc(CN(C)C(=O)c2cc3c(nc2O)CCC[C@H]3O)c(Cl)c1 1875325541 OKDYCAXZQOMGGS-HSZRJFAPSA-N 466.965 5.437 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc3cc(C)cc(C)c3c2C)cc1 2050024776 MWKKOJICUSGKKL-UHFFFAOYSA-N 465.553 6.149 0 50 JKAA Cc1cc(NC(=O)NCc2cccc(Oc3cccc4ccccc34)c2)ccc1N1C(=O)CCC1=O 2325853243 JHXGJUYYUMLSNW-UHFFFAOYSA-N 479.536 5.916 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1N(C)C 2325862058 HWWDUZKHZRCAQK-FQEVSTJZSA-N 476.584 5.099 0 50 JKAA O=C(O[C@@H](c1ccc(Br)cc1)c1ccns1)c1cnn2ccc(Cl)c(F)c12 2325862149 KSZXYDVXIOYJMK-KRWDZBQOSA-N 466.719 5.292 0 50 JKAA O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cc(-n2cnnc2)ccc1Cl 1077562 DGTPISGKKXLKSF-UHFFFAOYSA-N 484.730 6.288 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c3ccccc3n2)cc1 1200706 TXSZTSKJZYBUDZ-MRXNPFEDSA-N 455.583 5.748 0 50 JKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)COc4ccc(Br)cc4)c3)nc2c1 1204154 LXAPUQIJKMMPJQ-UHFFFAOYSA-N 451.320 5.892 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 1446562 GZXFTGHJKWKYJP-HNNXBMFYSA-N 495.657 5.170 0 50 JKAA C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccccc4F)n(-c4ccccc4)c(=O)c23)C1 1895367 KABYGKHQDXNVRZ-OAHLLOKOSA-N 479.602 5.442 0 50 JKAA CCCCc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1 1917362 VELLFYTTWBZITB-UHFFFAOYSA-N 470.491 6.318 0 50 JKAA Cc1ccc2nc(-c3ccccc3)c(C)c(C(=O)OCC(=O)c3ccc(Br)cc3)c2c1 2079468 UXGPCGSRLRODJP-UHFFFAOYSA-N 474.354 6.321 0 50 JKAA CCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 2186601 UTNXDWASWCFPCK-UHFFFAOYSA-N 475.639 5.619 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(C(=O)Nc2ccc(Cl)cc2Cl)c1 2745477 ZONILYUDXWXKHJ-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cccc(Cl)c3Cl)nc2s1 2879361 KMAUCCPNXNDDRY-UHFFFAOYSA-N 494.425 5.699 0 50 JKAA CCn1c(S[C@H](C)C(=O)Nc2nc3ccc(Cl)cc3s2)nnc1-c1ccc(Cl)cc1 2886907 PMGFNZHFGNUEKU-LLVKDONJSA-N 478.430 6.001 0 50 JKAA O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1cc(Cl)ccc1Cl 3004967 GKJZZHCPKNUUPQ-UHFFFAOYSA-N 459.192 5.746 0 50 JKAA COc1ccccc1C(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3051584 CAGLBOWCJXFOTN-LJQANCHMSA-N 482.820 5.261 0 50 JKAA Cc1ccc(Sc2ccc(N3CCC[C@@H](C(=O)Nc4ccc(F)c(Cl)c4)C3)nn2)cc1 8592503 DSXYWANCXORTHU-MRXNPFEDSA-N 456.974 5.584 0 50 JKAA O=C(NCc1cn2ccccc2n1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(Cl)cc1 11910800 AUVZJBPTCJHAMW-RPWUZVMVSA-N 495.023 5.178 0 50 JKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 12192732 OSHDLPNREINMOV-IFMALSPDSA-N 474.185 6.998 0 50 JKAA Cc1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(C)c1 12854193 JOFAKSICWQQIFS-UHFFFAOYSA-N 489.062 5.061 0 50 JKAA CC(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 14223930 CGXVDXAIWHZQTP-UHFFFAOYSA-N 499.441 5.718 0 50 JKAA O=C(/C=C/c1cccs1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@H]1CCCO1 14953030 QTIIQJSMCCUEJP-JHUUHBRDSA-N 451.563 5.687 0 50 JKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc(Cc2ccncc2)cc1 20168682 SWXVLENHEKERLG-UHFFFAOYSA-N 487.650 6.310 0 50 JKAA Cc1csc([C@@H](C)NC(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)n1 20204190 DMQIPPSIZQLVKE-QGZVFWFLSA-N 475.618 5.243 0 50 JKAA COc1ccc(OC)c(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(C)cc3)n2)c1 28064604 ZVIPIBZRMWDCLU-QFIPXVFZSA-N 461.612 6.553 0 50 JKAA Ic1cc(C2CCCCC2)c(I)cc1C1CCCCC1 57989207 VASMITRTCQRQGE-UHFFFAOYSA-N 494.198 6.991 0 50 JKAA Cc1nn(-c2ccccc2)c(O)c1C(c1cccc(F)c1)c1c(C)nn(-c2ccccc2)c1O 100619552 XTOXUSFRPNMWAC-UHFFFAOYSA-N 454.505 5.405 0 50 JKAA O=[n+]1c(CSc2nc3ccccc3[nH]2)c(CSc2nc3ccccc3[nH]2)n(O)c2ccccc21 136441327 SDKYPHTXGQNWLS-UHFFFAOYSA-N 487.590 5.130 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C(C)(C)C)C2 230070876 PDFHRKNATJKENA-AXMKBWGCSA-N 479.661 6.547 0 50 JKAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1CCCc1nc(-c2c(F)cccc2Cl)no1 252549651 ROBMRVHACUYBNA-UHFFFAOYSA-N 495.967 5.847 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@H]32)C1 257356222 GXAQRLICWHEFJU-YECWPQAOSA-N 470.694 6.419 0 50 JKAA CCC(=O)N1N=C(c2cc(OC)ccc2OC)C[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 328600717 ZFJBSSDFSYEKJB-HSZRJFAPSA-N 486.597 5.706 0 50 JKAA O=C1C[C@H](c2ccccc2OCc2ccccn2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415336 BAQBFKYFDIIAGE-XMMPIXPASA-N 477.539 6.277 0 50 JKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cn(Cc2ccccc2)nn1 2325825601 WOEIXAZBZSHLHD-XMMPIXPASA-N 479.367 5.088 0 50 JKAA CC(C)OC(=O)c1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1 646549 FRDYFBYVTUSSNN-UHFFFAOYSA-N 465.453 5.051 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(OCc2ccccc2)cc1 1109335 XTJYDOYOEZEOQA-UHFFFAOYSA-N 497.620 5.542 0 50 JKAA COc1cc(NC(=O)c2cccc(COc3ccc(Cl)cc3Cl)c2)cc(OC)c1OC 1143641 AMGRRYKNEQWKHI-UHFFFAOYSA-N 462.329 5.851 0 50 JKAA COC(=O)c1c(NC(=O)COc2c(C)cc(C)cc2C)sc2c1CC[C@@H](c1ccccc1)C2 2726995 RJAYHVSAFXYWDN-HXUWFJFHSA-N 463.599 5.750 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3cccs3)n2)sc2c1CC[C@H](C)C2 2790331 ZFHPCVJACDBYGU-ZDUSSCGKSA-N 473.645 5.299 0 50 JKAA O=C(O)c1cc(OCc2ccccc2F)c(OCc2ccccc2F)c(OCc2ccccc2F)c1 2832294 XDNVPZIQYPNPLY-UHFFFAOYSA-N 494.465 6.539 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2C)c(C)c1 2875616 ZAOIYSWIYQGBTI-UHFFFAOYSA-N 473.392 5.427 0 50 JKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 3085968 DFCKYXOHIGRFID-UHFFFAOYSA-N 482.361 7.211 0 50 JKAA COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2ccc(Cl)c(Cl)c2)c(OC)c1OC 4118577 ZCJBPFKUGHKOKM-NRFANRHFSA-N 475.347 6.514 0 50 JKAA COc1ccccc1CCC(=O)N1CCOc2c(cc(-c3ccccc3C)cc2O[C@H]2CCOC2)C1 11813190 UBFYVCHYJSGDQZ-VWLOTQADSA-N 487.596 5.192 0 50 JKAA Cn1cnnc1Sc1ccc(CN2CC[C@H](c3ccc(F)c(F)c3)Sc3ccccc32)o1 12149727 KLPLQBLQENAKRA-HXUWFJFHSA-N 470.570 6.081 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cc4ccccc4o3)cnc2n1CC(C)C 14536370 CEIPAZDNDHUXOB-UHFFFAOYSA-N 486.528 5.683 0 50 JKAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5cccs5)cc4c3)CC2)cc1 14956023 AQDRYFINYWTCQP-UHFFFAOYSA-N 460.599 5.216 0 50 JKAA CCOCCCNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 14999536 IXROXQFPGJRBEH-NRFANRHFSA-N 489.062 5.407 0 50 JKAA COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1ccc(OCc2ccccc2)cc1 16400997 CXSGWNUEDSJZKZ-QHCPKHFHSA-N 464.974 5.022 0 50 JKAA CC[C@H](NC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccc(C(C)C)cc1 20602256 SXDVGZRUHMFCKY-DEOSSOPVSA-N 456.413 7.577 0 50 JKAA Cc1cc(C(F)(F)F)nn1-c1ccc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)cc1 20617043 BAULBUJVCXTQTH-UHFFFAOYSA-N 473.402 5.419 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@]2(O)C1)C1=CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3 25553051 CEDKWZJCQJEHLF-ICNZKHHSSA-N 454.695 7.161 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 25578301 ORAFLQAYYOEGGP-XUZZJYLKSA-N 487.770 6.408 0 50 JKAA COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4cccc(C)c4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 101024154 NRSQKHRONUZYCC-RZCBTRPQSA-N 477.560 5.436 0 50 JKAA CCCC1CCC(C2COc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC2)CC1 113103691 PEDJXJZUJMTWBB-UHFFFAOYSA-N 450.622 8.654 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(Br)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1Cl 230054395 QFJKRRSVWVMFHB-PWRODBHTSA-N 483.749 5.154 0 50 JKAA CC(C)(C)[C@H]1CC[C@H]2OCCOCCO[C@H]3CC[C@@H](C(C)(C)C)C[C@H]3OCCOCCO[C@H]2C1 230109211 SHJRQDXUSZYABF-FVXAFIASSA-N 484.718 5.266 0 50 JKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 239432934 WXZKGKOOZBXROH-VZAMPYOESA-N 475.342 6.253 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](CO)[C@@H]([C@@]3(C)CC[C@H](OC(C)(C)C)C[C@]3(C)O)CC[C@]12C 248231060 AKVZSVSINCDHPZ-AULTYIBQSA-N 478.802 7.625 0 50 JKAA CSc1ccccc1C1=NN(C(=S)NCCc2ccccc2)[C@H](c2ccc3nccnc3c2)C1 408525684 RSJIOTBUPYVUCO-VWLOTQADSA-N 483.666 5.620 0 50 JKAA COc1ccc(OC)c([C@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCCC2)c1 1775975422 IJEMPQYKPBUOAE-SANMLTNESA-N 485.584 5.469 0 50 JKAA CCOc1cc(C(=O)O)c(Br)c(Br)c1OCc1c(F)cccc1Cl 1857526195 XKQKSCQCIMZXMK-UHFFFAOYSA-N 482.527 5.680 0 50 JKAA COc1cc(-c2nnc(NC(=O)[C@@H]3C[C@@H]3c3cccs3)s2)ccc1OCc1ccccc1F 1857799127 OSWFTYHZWGCOML-DLBZAZTESA-N 481.574 5.736 0 50 JKAA CSc1nc(Cl)cc(N2CC[C@]3(CCCN(C(=O)C[C@@H]4CC[C@@H](C)[C@H](C)C4)C3)C2)n1 1875337967 KRNAGRFVMABGEH-YTSMVRMISA-N 451.080 5.133 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CCCC[C@@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1 636936 RCLWEFUGSGSEIX-ROUUACIJSA-N 490.218 6.555 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(Br)cc1 679600 XVUBDWZRZPTNSI-UHFFFAOYSA-N 498.808 5.317 0 50 JKAA Brc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccccc2)c1 712739 LDHJVSXNBWVWJA-UHFFFAOYSA-N 462.376 5.865 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 1146794 ZMJQSBFAXKADDD-UHFFFAOYSA-N 456.567 5.572 0 50 JKAA C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O)C(=O)c1ccccc1 1176435 OIEFCHPMYTZUAC-IBGZPJMESA-N 491.499 5.708 0 50 JKAA CCCn1c2ccccc2c2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)nc21 2186100 VALJIEQLWKUFKU-UHFFFAOYSA-N 453.571 5.847 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccccc1Cl 2210942 FCZIWHLMDGPSCO-UHFFFAOYSA-N 476.772 6.582 0 50 JKAA COc1ccc(OCCCOc2ccc(/C=C3/N=C(c4ccccc4C)OC3=O)cc2OC)cc1 2823545 JJYSHBYFZLUSCB-JJIBRWJFSA-N 473.525 5.205 0 50 JKAA O=C(Nc1nnc(CSCCOc2ccc(Cl)cc2)s1)Nc1ccc(Cl)cc1Cl 2824348 JMVWSRVUDOKAMG-UHFFFAOYSA-N 489.837 6.455 0 50 JKAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Br)cc3n2)cc1 2862231 RTGZFOINVCDWKR-UHFFFAOYSA-N 478.394 5.590 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)n1 2877023 QNDDCAUDCKMMIF-HKUYNNGSSA-N 486.523 5.410 0 50 JKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Br)cc4)c3)nc2c1 2984561 OXZHWGYGDRMLEB-UHFFFAOYSA-N 471.738 6.237 0 50 JKAA O=S(=O)(c1ccc(Cl)s1)N1CCC(c2ncncc2-c2cccc(C(F)(F)F)c2)CC1 14958972 PLRMOJWSDASBDN-UHFFFAOYSA-N 487.956 5.446 0 50 JKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c1 16293548 AAKYKNYBDXUVQP-UHFFFAOYSA-N 485.628 5.407 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc3c(c1)OCCO3)CC2 19771265 RUSCTWSNCDHZCJ-AREMUKBSSA-N 451.950 5.276 0 50 JKAA COc1cccc(CCN2C(=O)CC[C@@H]3CN(Cc4ccc(-c5ccccc5)cc4)CC[C@@H]32)c1 20256685 LCTQKFMKQZMFML-PXJZQJOASA-N 454.614 5.418 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N[C@H](c1ccccc1)c1ccncc1 39537240 FRJRDFBRZUCSHA-MFMCTBQISA-N 481.571 5.452 0 50 JKAA COc1ccc(C(C)(C)C)cc1CN[C@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 56897615 OMPCVMLFFSQFIX-IOWSJCHKSA-N 468.685 6.377 0 50 JKAA in-man C[C@@H](c1c[nH]c2cc(F)ccc12)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 72233140 BNNWOIDPBACCMD-ODCWNRFASA-N 458.489 5.402 0 50 JKAA CCc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3Cl)C2=O)cc1 136063468 PXSBOFFPANTTHJ-RJGXRXQPSA-N 467.352 5.607 0 50 JKAA C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(OC(=O)C(c4ccccc4)c4ccccc4)c3)C(=O)[C@@H]12 245310733 KFIDCYBRMCFOOS-WVQWTBLQSA-N 451.522 5.126 0 50 JKAA CCc1ccc([C@@](C)(c2ccc(OC(=O)[C@@H]3C[C@@H]3C)cc2)c2ccc(OC(=O)[C@@H]3C[C@H]3C)cc2)cc1 252004451 NXQFFRXFDWBLCC-BIHHQFQCSA-N 482.620 6.726 0 50 JKAA Cn1ccnc1[C@H](c1ccccc1)N1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N 252549424 REJQXDVTDCYJNI-NRFANRHFSA-N 461.978 5.549 0 50 JKAA COc1cc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)ccc1OCc1nccn1C 263584771 AKRSANRPZVJSRQ-QFIPXVFZSA-N 492.579 5.485 0 50 JKAA biogenic C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 1772492129 ZSDQQAARIIJNOV-FOIGADISSA-N 494.763 9.084 0 50 JKAA COc1cccc(N=c2[nH]nc(SCc3nc4ccc(F)cc4n3-c3ccccc3)s2)c1 1875342590 YSMOCQJICKKQIF-UHFFFAOYSA-N 463.563 5.483 0 50 JKAA c1ccc(OCc2ncc(-c3nc(-c4ccc(-c5nc6ccccc6[nH]5)cc4)no3)s2)cc1 1875353383 QSLXQMSXUJNWLV-UHFFFAOYSA-N 451.511 5.982 0 50 JKAA C[C@@H](CNC(=O)C1CCN(Cc2cn(Cc3ccccc3)c3ccccc23)CC1)c1ccccc1 1875387398 GHNYJQNJKYZOIR-DEOSSOPVSA-N 465.641 5.822 0 50 JKAA Cc1ccc(Cn2ccc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3ccccc3)N4)n2)cc1 647474 IYIDQLZZHFJGNV-TZIWHRDSSA-N 480.494 5.349 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1ccccc1C(C)C)S(=O)(=O)c1ccc(C)cc1 982766 WYJMOGZZUOMTEB-UHFFFAOYSA-N 466.603 5.351 0 50 JKAA O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1nc(-c2ccc(Br)cc2)cs1 1062392 RYAXABNGWYEGTO-UHFFFAOYSA-N 471.405 5.694 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)CCC5)cc3N2)cc1 1070188 ZWXDKAHSJJDXSH-PZJWPPBQSA-N 456.468 5.293 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1 1144830 CNUGYQNUGIZQRG-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA S=C(NCCC1=CCCCC1)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 1162916 DNQFNRKMJUNAPJ-UHFFFAOYSA-N 466.614 5.931 0 50 JKAA Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc(Br)c2)cc1 1802749 WKJBHLRGDAIZNG-UHFFFAOYSA-N 491.385 5.481 0 50 JKAA COc1ccccc1-c1c(C)oc2cc(OCc3ccc(Br)cc3)ccc2c1=O 1822088 NDPJYWXLKXZLBF-UHFFFAOYSA-N 451.316 6.119 0 50 JKAA biogenic O=S(=O)(Oc1ccc(OS(=O)(=O)c2ccccc2)c(C2CCCCC2)c1)c1ccccc1 2079048 LNACNFPACBEIIB-UHFFFAOYSA-N 472.584 5.270 0 50 JKAA CCc1c(C)sc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)c1C(=O)OC 2081591 MAOALQSCRNZJGM-UHFFFAOYSA-N 490.581 5.890 0 50 JKAA Nc1c(C(=O)c2ccc(Cl)cc2)sc2nc3c(c(-c4ccc(Cl)cc4)c12)CCCC3 2346377 XTNDEPFJXYSTHN-UHFFFAOYSA-N 453.394 6.962 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1 2991399 QUHNIXMLSGJTKV-UHFFFAOYSA-N 482.812 5.361 0 50 JKAA Cc1cc(C(C)(C)c2ccc(OC(=O)c3ccccc3)c(C)c2)ccc1OC(=O)c1ccccc1 4551909 XZCUKRSDDUSFER-UHFFFAOYSA-N 464.561 7.068 0 50 JKAA COc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)cc2)cc1OC 6297453 JAVFVVWBJRQTKN-UHFFFAOYSA-N 477.520 5.730 0 50 JKAA CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@H](c1ccccc1)C2 8454194 UDYCLKYENNBCOB-YBXDBCKMSA-N 463.643 6.352 0 50 JKAA CCc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1-c1ccccc1F 8604816 SXOXHIYFKXYWGV-UHFFFAOYSA-N 473.529 5.564 0 50 JKAA CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 8606573 WJJOVPWGSOYCQP-MUUNZHRXSA-N 483.568 5.715 0 50 JKAA aggregator C/C(=C\c1ccccc1)CN1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 8983432 OBOAMEZEMSQOAF-IMVLJIQESA-N 493.695 5.736 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)cc1 9355014 ZNAJLCDQEBOHMC-UHFFFAOYSA-N 469.360 5.067 0 50 JKAA COC(=O)c1sc2nc(CN3CCC[C@H](C)C3)ccc2c1NC(=O)c1c(F)cccc1Cl 11787099 RBXLNBQDOMWAMJ-ZDUSSCGKSA-N 475.973 5.360 0 50 JKAA O=C1CC[C@@](CCC(=O)N2CC[C@H](c3ccccc3Cl)C2)(Cc2ccc3ccccc3c2)N1 11787166 HBDZBIGSJKGNGH-NEKDWFFYSA-N 461.005 5.481 0 50 JKAA Cc1cccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)n1 11913589 AJSLKWCFUGWOGB-NDEPHWFRSA-N 453.630 5.331 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1 12038872 QJZGYTPTSRYCGM-XMMPIXPASA-N 490.698 5.591 0 50 JKAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C(=O)c2csc(C)n2)C2CC2)c1 12127879 UBCJAMCCIBQFLF-UHFFFAOYSA-N 475.639 6.202 0 50 JKAA CCCn1ncc(CN2CCC(Cc3ccccc3C(F)(F)F)(C(=O)OCC)CC2)c1C 12458109 QMIYNGSAIQJSOR-UHFFFAOYSA-N 451.533 5.008 0 50 JKAA COc1cccc(/C=C/C2=NN(c3ccc(F)cc3)[C@H](c3cccc(OC)c3OC)C2)c1OC 13590201 LQHBRJHVKPWTOO-UDFXALJUSA-N 462.521 5.881 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccc(F)cc3)CC2)c1 14982401 ZOEVAJITSFTOHX-XMMPIXPASA-N 482.625 5.066 0 50 JKAA CCOc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1 22781287 XMARNSJFJMHYEH-NRFANRHFSA-N 475.488 6.429 0 50 JKAA Cc1cccc(NC(=S)c2c(-c3ccccc3)c3c4n(nc(-c5ccccc5)n24)CCCC3)c1C 25586299 LOGKBTOJERWPQB-UHFFFAOYSA-N 476.649 7.211 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 100666758 FEUYXIQOQMIDCA-RDGATRHJSA-N 493.357 5.219 0 50 JKAA Cc1ccc2nc(-c3ccccc3)nc(-c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3)c2c1 100952606 LDUDNSUFLWGKST-KCXKOMAXSA-N 457.533 5.584 0 50 JKAA COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)[C@@H]2CSCN21 230099181 RGTNNAVPXXMIQX-RBODFLQRSA-N 497.041 5.229 0 50 JKAA CCNC(=O)/C=C(/C)c1cc(/C(C)=C\C(=O)NCc2ccc(OC)cc2)c(Cl)c(OC)c1Cl 261507080 FCHGLRSBMSRHAJ-NFLUSIDLSA-N 491.415 5.270 0 50 JKAA O=C(O)CCCN(Cc1ccc(F)cc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21 309575766 JWSLXLNCHBNICC-UHFFFAOYSA-N 467.924 6.095 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(CS(C)(=O)=O)cc1 1875272800 WMMHBCCTIDSTDE-UHFFFAOYSA-N 453.564 5.360 0 50 JKAA O=S(=O)(N[C@H](Cc1ccccc1)C(F)(F)F)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 1875342663 BMSZFDLXCHUHCL-XLNBUVHKSA-N 463.565 5.606 0 50 JKAA CS(=O)(=O)c1cccc(-c2nc(Cc3ccc(F)cc3)n(Cc3cc(Cl)ccc3Cl)n2)c1 1875348334 NOQCCKZTKZVSOK-UHFFFAOYSA-N 490.387 5.434 0 50 JKAA CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 730819 UPUJYSVTAWHUMB-UHFFFAOYSA-N 456.976 5.632 0 50 JKAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)C4CCCCC4)c(Cl)c3N2)cc1 867074 OKHKNGGSFSFKTM-IRXDYDNUSA-N 454.924 5.910 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1-c1ccc(OC)cc1 1134281 ISEMCBVMMCWBPP-UHFFFAOYSA-N 481.803 5.120 0 50 JKAA S=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CC[C@H](c2ccccc2)C1 1162792 XPZABJHBEQHTMV-IBGZPJMESA-N 466.566 6.336 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 1171377 MKVRVAGFLIZBFO-UHFFFAOYSA-N 493.412 5.453 0 50 JKAA CCc1ccccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(OC)c(OC)c3)nc12 1204265 RUHHOPFYOWSSBO-UHFFFAOYSA-N 470.451 5.247 0 50 JKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc(C)c1-c1ccc(OC)c(OC)c1 1800642 MYZRXXRLUNKXMW-SDNWHVSQSA-N 451.544 5.569 0 50 JKAA O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1c(Cl)cc(Cl)cc1Cl 2145530 DXUUKGKNQHMDHV-UHFFFAOYSA-N 458.581 5.846 0 50 JKAA Cc1cccc(C)c1NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCCC2 2190957 BBEXYDOATFFLQN-UHFFFAOYSA-N 453.007 6.792 0 50 JKAA COc1ccc(Nc2c(Cl)c(P(=O)(OC(C)C)OC(C)C)nc3ccc(OC)cc23)cc1 2701451 FJIMAJVPSVCTPK-UHFFFAOYSA-N 478.913 6.317 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc(Cl)cc1Cl 2817821 VTSUTOIVRPFHPN-UHFFFAOYSA-N 476.772 6.582 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 2850288 LGWFVZHSUYNHLH-GFCCVEGCSA-N 461.732 6.861 0 50 JKAA O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2ccccc2Br)cc1 2905876 YTHIRUNJAAZTAN-NDENLUEZSA-N 466.262 5.152 0 50 JKAA Cc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1Cl 2979948 PJYGZRPNGDOTKG-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2cccc(Cl)c2)cc1 2981862 VUGKDXWIAOTJPQ-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA Cc1ccc(NC(=O)c2ccc(NC(=O)N3CCSc4nc(C)cc(C)c43)cc2)c(Cl)c1 8594737 XVPKLVADBDAEOV-UHFFFAOYSA-N 466.994 6.057 0 50 JKAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc(-c3ccco3)c2)CC1 12041799 DNERCHDTHBAQAR-NDEPHWFRSA-N 482.628 5.276 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)c2ccccc2)nc1CNC(=O)c1c(-c2ccccc2)noc1C 12047544 XVJSNAVVSFGTBA-UHFFFAOYSA-N 492.535 5.796 0 50 JKAA CCC(=O)Oc1ccc(C(=O)Nc2ccc(-c3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)cc2)cc1 13203990 TTZWTMONDAIENC-UHFFFAOYSA-N 489.531 6.029 0 50 JKAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H](C)CC(C)C)cnc2n1CCc1ccccc1 14535166 PFVIWVDGUVGGGB-WMZHIEFXSA-N 492.620 5.030 0 50 JKAA COc1ccc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@@H]2CCCO2)cc1 14977909 WIKNMRLHQPQTHT-VWLOTQADSA-N 451.588 5.200 0 50 JKAA CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCSc1ccccc1 16214281 HFYFILKXEZVQSH-ULJHMMPZSA-N 474.607 5.027 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(=O)OC)c3ccc(Cl)c(C)c3n2)cc1 20212717 CCOCDCZEMSARLA-UHFFFAOYSA-N 493.028 7.143 0 50 JKAA O=c1c2c3c(sc2ncn1CCc1c[nH]c2ccccc12)C[C@@H](NCc1cccc(F)c1F)CC3 20452434 HUWOEWLDNSQYNO-SFHVURJKSA-N 490.579 5.107 0 50 JKAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccccc2Br)o1 25694810 YCYJEQGVIGFSNF-UHFFFAOYSA-N 474.351 5.070 0 50 JKAA CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 26893090 PVLHOJXLNBFHDX-XHJPDDKBSA-N 460.743 6.741 0 50 JKAA biogenic,in-vitro CCC(CC)COC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1 199642734 CSURKLFFMMBEFL-AZYRPFHASA-N 450.428 5.118 0 50 JKAA Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc(N)ncc23)ccn1 218528615 CXHNYCLQLCMZKU-UHFFFAOYSA-N 467.576 6.224 0 50 JKAA O=C(COc1cccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)c1)N1CCCCC1 253430826 XQURVYZGHWGVMG-XMMPIXPASA-N 473.598 5.131 0 50 JKAA CC(C)c1cc(C(C)C)c(-c2ccccc2C(C2CCCCC2)C2CCCCC2)c(C(C)C)c1 257373348 XHLPDADYSAPEQF-UHFFFAOYSA-N 458.774 10.968 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3nsnc3c2)CC1 299769246 LBYKORIHNCPYBV-AREMUKBSSA-N 492.620 5.327 0 50 JKAA O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 663868 FRSITLFLNNGUOY-UHFFFAOYSA-N 481.323 5.052 0 50 JKAA Cc1nn(Cc2ccc(C(=O)Nc3ccc(Br)c4cccnc34)cc2)c(C)c1Cl 674308 DHMOBDHWZANMCZ-UHFFFAOYSA-N 469.770 5.765 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c3cc(Br)ccc3n2)cc1 1003175 LIDCKWLYKHSTIA-IAGOWNOFSA-N 467.407 6.181 0 50 JKAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccccc2C(F)(F)F)o1 1044292 GYSDLVNROJIGMZ-UHFFFAOYSA-N 463.452 5.326 0 50 JKAA CC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 1076553 PRHLIZMRSGEUGP-UHFFFAOYSA-N 491.396 5.338 0 50 JKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc1Br 1094694 JJHOPHNSXXDIJP-UHFFFAOYSA-N 450.336 5.952 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(Br)s1 1149550 JEGGYFGIRSOSAC-OAQYLSRUSA-N 476.779 5.171 0 50 JKAA C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1Cl)C2=O)C(=O)c1ccccc1 1178708 OAMFSQJZQQCVQI-CYBMUJFWSA-N 468.292 5.222 0 50 JKAA COc1cc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc(OC)c1OC 1216402 DGRPICYWHHHKOO-UHFFFAOYSA-N 454.935 5.895 0 50 JKAA COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC 1422148 HWSIIXLYOVBFBM-DNQXCXABSA-N 472.368 5.584 0 50 JKAA Cc1ccc2[nH]c(SCC(=O)Nc3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)nc2c1 1444510 YRSCGFBGPTWPLU-UHFFFAOYSA-N 484.503 5.873 0 50 JKAA CCOC(=O)c1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)sc2c1CCC2 2135697 STNKKGRBEIHOGB-UHFFFAOYSA-N 465.021 5.408 0 50 JKAA CCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cc(C)ccc3n2)cc1 2358615 CCMOVGRRRYLFMI-UHFFFAOYSA-N 465.593 7.373 0 50 JKAA Cc1oc2c(C)c(OCC(=O)Nc3ccc4c(c3)OCO4)ccc2c(=O)c1-c1ccccc1Cl 2886359 NYMGFZOMFDIOAY-UHFFFAOYSA-N 477.900 5.476 0 50 JKAA CC[C@H](C)c1ccccc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12 6390382 SFSNTPKPVLQHIL-INIZCTEOSA-N 460.375 6.825 0 50 JKAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 6459798 QBLICEQUVVHMSW-UHFFFAOYSA-N 452.366 7.312 0 50 JKAA COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 9192373 UHDASOAUJSIAQF-QPJJXVBHSA-N 474.731 6.511 0 50 JKAA O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nc(-c2ccc(F)cc2)cs1 9368643 BTAICEXQBSVICB-UHFFFAOYSA-N 459.502 5.117 0 50 JKAA Cc1ccc(C(=O)NC(=O)Nc2ccc(-n3nc(-c4ccccc4)cc3C(F)(F)F)cc2)cc1 12447615 HBLAAYUNGFXRFY-UHFFFAOYSA-N 464.447 5.828 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc3ncccc23)CC1 12456070 MRMJNOBUTFSZCP-HHHXNRCGSA-N 487.644 6.031 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC/C(C)=C/c3ccccc3)cnc2n1CC(C)C 14531920 RTWFNIBUFAQPNU-XDHOZWIPSA-N 486.572 5.840 0 50 JKAA CCOCCOc1cccc(C(=O)N[C@H](c2ccccc2)c2ccc(Br)cc2)c1 16448672 XVSUDTQEZINDBT-HSZRJFAPSA-N 454.364 5.384 0 50 JKAA O=C(N[C@@H](c1ccccc1)c1ccccc1Cl)N[C@H](c1ccccc1)c1ccccc1Cl 18114803 RCYJLGRUFPHWRV-WMPKNSHKSA-N 461.392 7.172 0 50 JKAA CCn1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(Br)cc2)n1 20614284 DRGCYIIONMUISZ-UHFFFAOYSA-N 462.413 5.184 0 50 JKAA Cc1cc(C)c(NC(=O)c2cccc3ccccc23)c(C)c1NC(=O)c1cccc2ccccc12 22205740 KAJWNTSSMIMELT-UHFFFAOYSA-N 458.561 7.423 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(F)c(Br)c2)c1 25782708 PXCIIVRKPQMGEJ-JTHBVZDNSA-N 453.311 5.839 0 50 JKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nn2)c(C)c1C 91402289 WPIJRZFKIXCMST-UHFFFAOYSA-N 454.578 5.881 0 50 JKAA COc1ccc(Br)cc1[C@H]1Sc2ccccc2N=C2C1=C(O)c1ccccc12 101429178 YGTYJJWVABBPMV-HSZRJFAPSA-N 450.357 6.708 0 50 JKAA COc1cccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccccc3)c(Cl)nc12 170612424 VYQWNNFASJJFRJ-QHCPKHFHSA-N 455.945 6.197 0 50 JKAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 229975229 WYVLITHPQAOOSC-YSFYHYPLSA-N 495.387 5.453 0 50 JKAA Cc1ccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3C)C[C@H]2C)cc1 230136208 ASRGVVDALNHLCO-XMMPIXPASA-N 473.624 6.419 0 50 JKAA C[C@@H](c1nnc(SCC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)n1-c1ccccc1)N1CCCCC1 240626766 HJCGSLHUHDNZRJ-BBNYHPGRSA-N 481.710 5.237 0 50 JKAA C[C@H](NC(=O)Nc1ccc2nc(Cc3ccccc3)oc2c1)c1nc(-c2cccc(F)c2)no1 1875280272 LURUECNFGFQJQO-HNNXBMFYSA-N 457.465 5.490 0 50 JKAA Cc1c(Cl)cccc1Oc1ccc(-c2nnc(NC(=O)c3cccc4ccccc34)s2)cc1 2050025092 SIDRNZUQEBJCEA-UHFFFAOYSA-N 471.969 7.365 0 50 JKAA C[C@H]1Cc2c(Br)ccc(Br)c2CN1Cc1nc(C2CCCC2)no1 2325827321 BVLHXQBFYLKXFF-NSHDSACASA-N 455.194 5.199 0 50 JKAA Cc1cc(Br)cc(C)c1S(=O)(=O)NC(=O)[C@@H](CC(C)C)c1ccc(Cl)cc1 2325842068 NHDDVUXILCVPAE-SFHVURJKSA-N 472.832 5.354 0 50 JKAA O[C@@H](CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 626716 FZHHRERIIVOATI-KRWDZBQOSA-N 474.196 5.793 0 50 JKAA in-vitro Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 752170 HORNZCDSFKXTTC-UHFFFAOYSA-N 492.622 5.572 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(-c3ccc(N)cc3)cc2)cc1 754649 ACXJEVDJCUKPHV-UHFFFAOYSA-N 481.581 5.732 0 50 JKAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2oc3ccc(F)cc3c2C)cc1 1051727 TUEIDYNTQVYKOW-UHFFFAOYSA-N 452.507 5.348 0 50 JKAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)nn4-c4ccccc4)cc3N2)c1 1059087 WDOBCYRPLMBIPC-FPOVZHCZSA-N 496.493 5.298 0 50 JKAA Cc1sc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)nc1-c1ccccc1 1140188 RBFSGVNUXOAYOE-UHFFFAOYSA-N 465.534 6.315 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1 1182498 OWFLHZQAGOEHLD-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C 1185643 PWJJPLSGNXAVBZ-DHZHZOJOSA-N 463.335 5.152 0 50 JKAA COc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccccc3Br)ccc2c1=O 1743267 FGMOYKXZGONWBA-UHFFFAOYSA-N 465.299 5.759 0 50 JKAA biogenic CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(=O)OC)C1 2092900 JCWLKPDEFPILHJ-QGZVFWFLSA-N 489.637 6.952 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1cccc(Cl)c1 2298402 IIBFOKYDGGAVPS-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c1 2320612 NUVODGYSYPLMAT-UHFFFAOYSA-N 477.611 5.975 0 50 JKAA CCN(CC)c1c(F)c(Oc2ccc(NC(C)=O)cc2)nc(Oc2ccc(NC(C)=O)cc2)c1F 2845150 WWOIBGUUENMWTD-UHFFFAOYSA-N 484.503 5.707 0 50 JKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1cc(Br)ccc1Cl 2880007 JYBLLIFUWUJZNJ-UHFFFAOYSA-N 457.780 6.940 0 50 JKAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 2984882 PCSPJPRCNJKDQU-UHFFFAOYSA-N 467.978 5.508 0 50 JKAA CCOc1cc(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCc1ccccc1F 3002643 WSCJVZCWFPTFDT-AFUMVMLFSA-N 474.557 5.191 0 50 JKAA CSc1cccc(Nc2cc(C(=O)NCCCN(C)c3ccccc3)c3ccccc3n2)c1 3054981 GZSPWIMQJWPPIW-UHFFFAOYSA-N 456.615 5.957 0 50 JKAA Cc1cc2nc(-c3cc(NC(=S)NC(=O)c4cccc(Cl)c4)ccc3O)oc2cc1C 8916591 SKKMZLISTBOUAL-UHFFFAOYSA-N 451.935 5.597 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)[C@@H](Sc1ccccc1)c1ccccc1 9971434 JRIIWYOMLYVWDT-VWLOTQADSA-N 480.655 5.770 0 50 JKAA c1ccc(Cn2c3ccccc3c3nnc(SCc4csc(-c5ccco5)n4)nc32)cc1 12376621 MMIZKIJDFJMFMX-UHFFFAOYSA-N 455.568 6.037 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 14185931 GCMQONOPTNDFFT-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA COc1cc2nc(-c3ccccc3C)c(CN(C(=O)c3ccco3)C3CC3)cc2c(OC)c1OC 14950852 NHHZNWKAHVIVCF-UHFFFAOYSA-N 472.541 5.634 0 50 JKAA Cc1ccc(C(=O)N2CCC[C@@H](COc3ccc(CN(C)CCc4ccccc4)cc3)C2)s1 14961670 HGBFLLPSTRVPHL-RUZDIDTESA-N 462.659 5.662 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]14C=C[C@H]3[C@H]3C=C(CCCCCCCCC1)[C@H]34)C2 104301772 NSWGHRXEZCJVSG-ZKAUBRROSA-N 463.666 5.716 0 50 JKAA O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@H]2CCCC[C@@H]2N2CCCCC2)c1=O 203801532 XUZPZFXQOUOXFH-IRXDYDNUSA-N 489.460 5.273 0 50 JKAA COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 221933954 HANHVJMVFCUNSI-ZBVBGGFBSA-N 481.523 5.266 0 50 JKAA CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239229142 UTDUNZNSGCGVMQ-YTXLWCDMSA-N 484.596 5.158 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(Cl)cc2Cl)cc1 247547988 VCDPHDTVUJXJME-UNMCSNQZSA-N 482.169 7.682 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253497601 WLNARFZDISHUGS-KWMONSPJSA-N 486.737 7.804 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)/C(=C\c5ccccc5)C[C@]4(C)[C@@H]3CC[C@]12C 257350050 UIVIBLUYNMJHEU-LLYOTBDESA-N 476.789 9.162 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H](CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)[C@@]34CC[C@]2(C1)O4 257350462 XQOKXGRKPAHQGL-PDCFPWRDSA-N 456.711 7.481 0 50 JKAA O=C(Nc1nc(-c2cccc(Br)c2)cs1)c1cc(F)cc(Br)c1 1875303496 AQXPLRQXJXKBAG-UHFFFAOYSA-N 456.134 5.727 0 50 JKAA COc1cc(-c2noc(CNc3ccc(C)c(OCc4cccc(Cl)c4)c3)n2)cc(OC)c1OC 1875351566 ARPWQVBCQORKQY-UHFFFAOYSA-N 495.963 5.915 0 50 JKAA CC[C@H](C)NC(=O)[C@@H](Sc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(F)cc1)C(C)C 2325727198 MABUBQRTJZUIGX-DJJJIMSYSA-N 461.628 5.235 0 50 JKAA Cc1nc(-c2ccc(Br)cc2)sc1[C@@H](C)OC(=O)c1[nH]nc2c1COC2(C)C 2325861855 AMRRREADOLDOIT-LLVKDONJSA-N 462.369 5.287 0 50 JKAA COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccc(Br)cc1)N1NC=NC1=N2 638013 KGSBSEOZVAQGOR-ZEQRLZLVSA-N 487.357 5.262 0 50 JKAA COc1ccc(Oc2c(C(F)(F)F)oc3cc(O[C@H](C)C(=O)OC(C)C)ccc3c2=O)cc1 942576 JTMHZJUFYGVHTL-CYBMUJFWSA-N 466.408 5.332 0 50 JKAA COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)cc12 1738670 AAYJZTLBFVNOML-UHFFFAOYSA-N 490.537 5.472 0 50 JKAA Cc1cccc(-n2c(CSc3ccccc3)nnc2SCC(=O)N(c2ccccc2)C(C)C)c1 2384485 RNOJMSKXPOSXFR-UHFFFAOYSA-N 488.682 6.402 0 50 JKAA CCOc1cccc2cc(C(=O)Nc3sc([C@H](C)c4ccccc4)cc3C(=O)OC)c(=O)oc12 2749293 USRHLJSWUYMHNO-OAHLLOKOSA-N 477.538 5.444 0 50 JKAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)NCc2ccco2)cc1 2898833 JVJNKKAGQMETEG-XQNSMLJCSA-N 452.938 5.199 0 50 JKAA C[C@H](NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2976813 XMNIRFBYSOUUAD-KRWDZBQOSA-N 477.413 5.062 0 50 JKAA COc1ccc(/C=C/[C@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc1 2978217 USYWJOSJOUEGLQ-LXGWOEDASA-N 468.582 5.992 0 50 JKAA COc1cc(C)ccc1OCCCn1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1=O 3000356 NZRSAILSQOZAOL-UHFFFAOYSA-N 469.368 6.156 0 50 JKAA O=C(Nc1ccc(C(=O)c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 3004726 ALSCRBUKZSTZGO-UHFFFAOYSA-N 489.358 6.729 0 50 JKAA Nc1nc(SCCCN2C(=O)c3cccc4cccc(c34)C2=O)nc2sc3c(c12)CCCC3 6154167 UNHIOUMKPPUZLB-UHFFFAOYSA-N 474.611 5.084 0 50 JKAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)Cc1c(C)nn(-c3ccccc3)c1C)O2 11813763 GLSVYJFEEPYETK-VWLOTQADSA-N 479.580 5.021 0 50 JKAA CN1CCC[C@@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(C(=O)c2cncs2)C3)C1 11910398 ZCDGPHHBYIRKGT-GOSISDBHSA-N 498.048 5.219 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)Cc1ccc(F)cc1 12155589 BTZBHLRDVNUULB-UHFFFAOYSA-N 487.531 5.056 0 50 JKAA C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1 13980035 UWXSAYUXVSFDBQ-CYBMUJFWSA-N 466.954 5.249 0 50 JKAA investigational O=C(c1cccc(Cl)c1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 14971637 DSTYAENITFTAMB-UHFFFAOYSA-N 474.963 6.338 0 50 JKAA CCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCC(=O)NC(C)(C)C 16319357 UTGCOWKXEJKHNX-AWYKWWOESA-N 477.089 5.727 0 50 JKAA O=C(Nc1ccc(Br)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccccc1 16425661 OTBCPGZLYDRVBP-UHFFFAOYSA-N 465.756 5.156 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(C)C45CC6CC(CC(C6)C4)C5)c3n2)cc1 20215461 WIGVOUMENMWFGF-UHFFFAOYSA-N 466.532 5.383 0 50 JKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1Br 25782743 TZIMDTRXTONFTM-UNMCSNQZSA-N 457.730 6.484 0 50 JKAA Brc1ccc(Oc2ccc(Br)c(Br)c2)cc1Br 39473268 RYGLOWMCGZHYRQ-UHFFFAOYSA-N 485.795 6.529 0 50 JKAA biogenic Cc1c(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)ccc2c3c(c(=O)oc12)CC[C@@H](C)C3 238881796 BHZVQLJALBKZER-BHIYHBOVSA-N 483.605 5.463 0 50 JKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@@H]3CC[C@@]12C 253612734 IQWDZXKZGAIZNS-STZFGXNFSA-N 483.737 6.578 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]4C3=CC[C@@]2(O)C1 257348364 DYOAKNMHUOEBOA-FKINTDEOSA-N 456.711 7.241 0 50 JKAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cc(F)c(F)c(F)c2)cc1OC 263586080 PUDLKULYDWBQPF-CYBMUJFWSA-N 498.409 5.041 0 50 JKAA biogenic CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1 1772590390 GZSNGNPLURZQGM-CJLVFECKSA-N 462.613 5.747 0 50 JKAA C[C@@H](NC(=O)c1ccc(N2CC[C@@H](CC(F)(F)F)C2)nc1)c1cccc(Br)c1 1875360659 DWTXMMDTDISAIG-KGLIPLIRSA-N 456.306 5.114 0 50 JKAA COc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(OC)cc2)cc1 625414 HQYJNVUDCRYGIR-UHFFFAOYSA-N 465.962 5.580 0 50 JKAA COc1ccc(C(=O)Nc2ccc(Cn3cccn3)cc2)cc1COc1ccccc1Br 651553 BPKDRAKVMXRKCC-UHFFFAOYSA-N 492.373 5.534 0 50 JKAA Cc1nc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)sc1C(=O)N(C)C 672051 QNZGZCOORNREJK-UHFFFAOYSA-N 495.402 5.383 0 50 JKAA COc1cc(Br)cc2cc(C(=O)Nc3ccccc3Oc3ccccc3)c(=O)oc12 719792 JYGPXZUIUSVNAU-UHFFFAOYSA-N 466.287 5.609 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2ccc(Cl)c(Cl)c2)cc1 1104008 PCSJJTVKLIYQGW-UHFFFAOYSA-N 497.831 5.785 0 50 JKAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 1111392 PNJNHVFEEIHKSI-UHFFFAOYSA-N 455.798 5.580 0 50 JKAA CCOc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 1120826 LIWWQLTWZJFRSO-UHFFFAOYSA-N 495.402 5.466 0 50 JKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccc(F)c(F)c1 1826643 OXIIXZILWRDPOJ-UHFFFAOYSA-N 459.568 5.993 0 50 JKAA COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1Cl 1838914 UHXRXXQKCXDJTE-UHFFFAOYSA-N 499.375 5.902 0 50 JKAA CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OS(=O)(=O)c1ccc(C)cc1 2179839 CMSLVGBKMYINLX-UHFFFAOYSA-N 496.610 5.005 0 50 JKAA Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Br)cc2)CCCC4)cc1 2367962 CNGYHKIIZMOLAF-UHFFFAOYSA-N 497.483 6.689 0 50 JKAA C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(-c2ccccc2)cs1 2860369 IRJHFUSMQUNROO-DYESRHJHSA-N 467.591 5.247 0 50 JKAA COc1ccccc1C(=O)N(CCN(C(=O)c1ccccc1OC)c1ccccc1)c1ccccc1 2861526 WSPAVNKPHGLLOB-UHFFFAOYSA-N 480.564 5.698 0 50 JKAA COc1ccc(NC(=O)c2ccccc2NC(=O)CC(c2ccccc2)c2ccccc2)cc1 2876358 XVTBLOVFNFEGIG-UHFFFAOYSA-N 450.538 6.108 0 50 JKAA O=C(c1ccc(Cl)cc1)c1ccc(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 3124820 JOQMNOKCVNLKRQ-UHFFFAOYSA-N 467.373 6.724 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c1 8429856 WTBBDLHKNDJUEE-DEOSSOPVSA-N 484.643 5.198 0 50 JKAA Cc1csc(SCC(=O)NCc2nc(-c3ccccc3NC(=O)Cc3ccccc3)oc2C)n1 11869475 JBDTXHMDZUCFFP-UHFFFAOYSA-N 492.626 5.005 0 50 JKAA O=C(Cc1c[nH]c2ccccc12)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 12242085 GSELNPOENACIHD-UHFFFAOYSA-N 496.542 5.459 0 50 JKAA O=C1C(Nc2cccc(C(F)(F)F)c2)=C2CCCCC=C2N1c1cccc(C(F)(F)F)c1 12428824 UGDMBGCFIUBETJ-UHFFFAOYSA-N 452.398 6.895 0 50 JKAA Cc1ccc(SCc2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cc2)cc1 13896668 LKCULJJJTYZOTI-UHFFFAOYSA-N 451.035 6.212 0 50 JKAA COc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)CC1 15004989 YVVITUVUJFBTMI-UHFFFAOYSA-N 497.620 5.028 0 50 JKAA Ic1ccc2c(c1)c1cc(I)ccc1n2-c1ccccc1 15119183 AWGAUYXFWGUFNE-UHFFFAOYSA-N 495.101 5.993 0 50 JKAA biogenic,in-vitro O=C(NC(N1CCCC[C@H]1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1 19847999 JGEQPAYTCKAYRU-INIZCTEOSA-N 465.825 5.513 0 50 JKAA biogenic Cc1n[nH]c(O)c1[C@@H](c1c(O)n[nH]c1C)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 20149646 BFNOZDAIYYYRGE-UHFFFAOYSA-N 482.371 5.651 0 50 JKAA aggregator CCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccc(Cl)c(C)c3n2)cc1 20212702 ZYNQKOJMCDJZCH-UHFFFAOYSA-N 470.016 6.388 0 50 JKAA C[C@@H](CNC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1)Cn1cc(Cl)cn1 20617406 FQOOFWUDBSPGRM-LBPRGKRZSA-N 467.904 5.022 0 50 JKAA CC[C@@H]1C[C@H](NC(=O)OCc2ccccc2)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C 44124197 HLJFRKDDNYYFRJ-QUCCMNQESA-N 464.484 6.207 0 50 JKAA c1ccc(C2=C3C(c4ccccc4)=C(c4ccccc4)C(c4ccccc4)=C3[C@H](c3ccccc3)C2)cc1 71787258 MJANCNQDYBEPCC-YTTGMZPUSA-N 484.642 9.706 0 50 JKAA CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)Nc5ccccc5C(F)(F)F)CC[C@H]4[C@@H]3CC[C@H]12 98052553 YFBLEKKYWFJKBP-SXPMSWPBSA-N 474.567 5.900 0 50 JKAA in-vitro O=C(c1cccs1)[C@@H](C(=O)C(F)(F)F)[C@@H](Nc1ccc2ccccc2c1)c1ccccc1 100544146 AANPADBWYJHSEW-VXKWHMMOSA-N 453.485 6.685 0 50 JKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1cc(Br)ccc1OC)O2 216147012 BWLAFRDCDATMAY-WIOPSUGQSA-N 479.374 6.099 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)cc2)cc1OC 248127212 GVSVONRREBTFCW-RDPSFJRHSA-N 499.792 6.362 0 50 JKAA Cc1cc(=O)c(C(=O)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccc3nccnc3c1)C2 299784942 PVOHWVRYVOEVLE-OAQYLSRUSA-N 483.471 5.196 0 50 JKAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)C[C@@H](C)O3)cc1 1775964863 IREHEWOKNBORJO-ANFLZCCJSA-N 493.607 5.681 0 50 JKAA COc1cc(C)ccc1Oc1ccc(F)cc1NC(=O)c1cccc(S(=O)(=O)C(F)F)c1 1875306862 DURFWXPIGKMALZ-UHFFFAOYSA-N 465.449 5.184 0 50 JKAA C[C@H](c1cccc(O)c1)N(C)C(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861389 OKQFWSVJZDJWTD-LJQANCHMSA-N 463.541 5.080 0 50 JKAA Cc1c(Cl)ccc(C(C)(C)C(=O)N[C@H](Cc2cccc(Oc3ccccc3)c2)C(=O)O)c1F 2325876394 UEZDHAYTOHERPF-JOCHJYFZSA-N 469.940 5.670 0 50 JKAA Cc1ccc(S(=O)(=O)N(C[C@H](O)Cn2c3ccccc3c3ccccc32)c2ccc(F)cc2)cc1 624247 RVYVZICLYUOAJI-HSZRJFAPSA-N 488.584 5.498 0 50 JKAA CCOc1cccc(-c2cc(C(=O)N3CCN(c4ccccc4OCC)CC3)c3ccccc3n2)c1 647591 LPFXFMLIDDXFMK-UHFFFAOYSA-N 481.596 5.662 0 50 JKAA CCOc1cc(C(=O)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc(OCC)c1OCC 1166708 WODRYQQSQKYNEP-UHFFFAOYSA-N 490.560 5.186 0 50 JKAA CCOc1ccc(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)cc1 1196843 JUDDCHSXKNSRKK-UHFFFAOYSA-N 450.301 5.066 0 50 JKAA O=c1c2ccccc2nc(SCc2cccc3ccccc23)n1-c1ccc(Br)cc1 1830832 GVZSFKOQTLMVJV-UHFFFAOYSA-N 473.395 6.594 0 50 JKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)OCC1c2ccccc2-c2ccccc21 2029494 LLMTXHSNKFHYMI-UHFFFAOYSA-N 483.589 7.261 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3)o1)N(C(C)=O)c1ccccc1-2 2087140 WTJWHUKLETXLEY-XMMPIXPASA-N 492.988 6.398 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc1Cl 2306529 BFYRYHXVIVVCTO-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA O=C(CSc1nnc(SCc2ccccc2)s1)Nc1ccccc1Br 2359282 QVTFIXCRRZTQNS-UHFFFAOYSA-N 452.424 5.324 0 50 JKAA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 2869014 KJACNBXXERQCNG-UHFFFAOYSA-N 484.002 5.761 0 50 JKAA Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)OCc3ccc(C(=O)c4ccccc4)cc3)c2)cc1 2871313 BKJVDSOMXSQSIH-UHFFFAOYSA-N 484.573 5.557 0 50 JKAA O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccsc3)c(Cl)c2)cc1Cl)c1ccsc1 4542063 BSMAJUWBKDHRBP-UHFFFAOYSA-N 487.433 7.212 0 50 JKAA O=c1[nH]c2ccc(Br)cc2c(-c2ccccc2)c1C1=NN[C@@H](c2ccc(F)cc2)C1 8989790 ODKVZYQDVANODD-HXUWFJFHSA-N 462.322 5.535 0 50 JKAA COc1cc2c(cc1NC(=O)c1c(-c3c(Cl)cccc3Cl)noc1C)oc1ccccc12 9007953 DMFJZFNNRHWDBM-UHFFFAOYSA-N 467.308 7.117 0 50 JKAA COc1cccc(CNc2ncnc3sc(C(=O)N4CCCC[C@@H]4c4cccnc4)c(C)c23)c1 12130836 ABGQCSKLPJZKCY-OAQYLSRUSA-N 473.602 5.383 0 50 JKAA CC[C@H](Nc1ncnc2sc(C(=O)N(C)CCc3ccccn3)c(C)c12)c1cccs1 12218274 JTBKOQASKWFQBA-KRWDZBQOSA-N 451.621 5.334 0 50 JKAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](c4ccccc4)C3)CCC(=O)N2)c2ccccc12 12513756 ZEYLOROHQAVYCZ-QABMSTFYSA-N 470.613 5.226 0 50 JKAA Cc1cc(C(F)(F)F)nc2sc3c(c12)N[C@@H](c1c[nH]nc1-c1ccc(Cl)cc1)NC3=O 13958202 AYXPDOBRFKMHAE-QGZVFWFLSA-N 463.872 5.521 0 50 JKAA CCOc1cc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc(OCC)c1OCC 15658934 WZHNCBVHMXIVKO-UHFFFAOYSA-N 494.975 6.905 0 50 JKAA Cc1[nH]nc(-c2ccc(OCc3cnn(-c4ccccc4)c3)c(C)c2O)c1Oc1ccccc1 18164006 OLDOPIUASGGWJD-UHFFFAOYSA-N 452.514 5.956 0 50 JKAA CCCN(CCC)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CCC)CCC)cc2)cc1 19911615 YFUXBUHMBVFCFE-UHFFFAOYSA-N 452.643 6.585 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1cc(OC)c3c(c1)OCO3)CC2 22023168 WEFDOHHYRSNNRC-VWLOTQADSA-N 467.949 5.242 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1OC 25579086 CRDHLTQINZGWQF-HYBUGGRVSA-N 455.341 6.253 0 50 JKAA COCCOc1cnc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1 148822912 ICECVTFTHRPNOE-UHFFFAOYSA-N 493.614 5.041 0 50 JKAA in-vitro CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@@H]13 244633202 FYZFYVOGEUZQNZ-ZYOIFCCSSA-N 491.628 5.407 0 50 JKAA biogenic COc1cc(OC)c([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc1OC 253400006 DORBHVOYVJSGDN-IBGZPJMESA-N 472.493 5.235 0 50 JKAA biogenic COc1ccc(CN2C(=O)C=C[C@H]2c2c(-c3ccc4ccccc4c3)n(C)c3ccccc23)cc1 334163603 YSKQRNRHWZANJT-NDEPHWFRSA-N 458.561 6.647 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2cnc(-c3ccc(Br)cc3)cc12 633112 RYUGPCLBRNRGNO-UHFFFAOYSA-N 479.330 5.180 0 50 JKAA COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc(OCC(=O)Nc3ccccc3)c2)cc1 637774 QTGYXCXTKROWBS-NDEPHWFRSA-N 479.536 5.484 0 50 JKAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2Cl)NC(=O)N1 823191 GSGOCEYIWJVYBH-MRXNPFEDSA-N 455.139 5.023 0 50 JKAA CC(C)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1145122 OQPCIRPXPNHTDJ-UHFFFAOYSA-N 487.419 5.407 0 50 JKAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2)N1CCN(c2ccccc2)CC1 2060424 UMJIBCXIZLUCAH-FPOVZHCZSA-N 489.929 5.159 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3sc4c(c3c2=O)CCCC4)cc1 2074024 SLOJWPHQIRHUQD-UHFFFAOYSA-N 489.666 5.982 0 50 JKAA O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCCC2)c1ccc(Cl)cc1Cl 2825344 KCHZPMFCCLPCKT-UHFFFAOYSA-N 473.425 6.159 0 50 JKAA COc1cc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)ccc1NC(=O)C(C)C 2840649 KPAQNJHJZPXYEK-UHFFFAOYSA-N 461.996 5.285 0 50 JKAA Cc1ccc(CCNC(=O)[C@H]2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)cc1 8597879 YHFMHOLLOBBGQA-QFIPXVFZSA-N 451.998 5.183 0 50 JKAA CCOc1ccc2nc(NC(=O)c3nc(SCc4ccc(C)cc4)ncc3Cl)sc2c1 8613755 HBWVWJPRBQHWQQ-UHFFFAOYSA-N 471.007 5.991 0 50 JKAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N3CCCC[C@@H]3c3ccccn3)c21 11911649 OXVIFRIAPPJIEL-AREMUKBSSA-N 497.599 5.453 0 50 JKAA COc1cc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cc(OC)c1 12099897 AFURXSXDBNNEGN-SANMLTNESA-N 478.658 5.361 0 50 JKAA CC[C@H](NC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1)c1nc2cc(C)ccc2[nH]1 12246338 HIICHYVEDOWRAM-DEOSSOPVSA-N 459.638 5.253 0 50 JKAA CCOP(=O)(Cc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1)OCC 12411265 UGRWYCHMKKUPOV-UHFFFAOYSA-N 462.870 6.322 0 50 JKAA COc1ccc(C(=O)CCC(=O)N2CCC[C@@H](c3ncncc3-c3ccccc3Cl)C2)cc1 12509661 KAKZGBLLMVSOEJ-LJQANCHMSA-N 463.965 5.175 0 50 JKAA O[C@H](CNCc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 13563666 KFFZTNPHTGLILJ-GOSISDBHSA-N 488.223 5.470 0 50 JKAA O=C(CSc1nnc(-c2cccc(Br)c2)o1)N(c1ccccc1)c1ccccc1 13838794 PHVIURQTBIPFDV-UHFFFAOYSA-N 466.360 5.956 0 50 JKAA CC1=C(C(=O)NCc2ccccc2)[C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC(=S)N1 16361886 XRPBZFHUEYWHRA-QFIPXVFZSA-N 465.663 5.096 0 50 JKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 19881039 OSULTZBKUFIZTG-QPPBQGQZSA-N 481.777 6.163 0 50 JKAA c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1 22007964 VFUDMQLBKNMONU-UHFFFAOYSA-N 484.602 9.548 0 50 JKAA biogenic COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2OC(F)F)c(OC)c1 239433795 YMWNARKCOLRSJC-RDPSFJRHSA-N 452.457 5.548 0 50 JKAA COc1cccc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)c1 334161651 FZLYZYQGEJXUFV-MJRNBOGISA-N 497.720 6.041 0 50 JKAA C[C@@H](CCC(=O)NCCC1=CCCCC1)[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 334161983 LJUXDQVJXWJXEQ-AHKUGVOISA-N 499.780 6.400 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C)[C@@]5(CC[C@H](C)CO5)O[C@@H]4C[C@@H]32)C1 1857513912 LVRAKYNQYKVPIK-CHQZGRIESA-N 458.683 6.365 0 50 JKAA biogenic COc1ccc(-c2nc(COC(=O)COc3ccc4oc5ccccc5c4c3)cs2)cc1OC 2325700447 QGTKSHQRWOLMKM-UHFFFAOYSA-N 475.522 5.849 0 50 JKAA O=S1(=Nc2ccc(NCc3c(F)cc(C(F)(F)F)cc3Br)cc2)CCCC1 2325862574 ZLZHWIFMWZQLIZ-UHFFFAOYSA-N 465.310 6.112 0 50 JKAA CCc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)cc1 659257 UIWSAIGJANIFQY-HKUYNNGSSA-N 493.327 6.121 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccccc1 777961 WCPNMXBBQRCADD-CQSZACIVSA-N 471.624 5.406 0 50 JKAA CCOc1ccc(N(Cc2ccc(C(=O)N[C@H](C)CC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1189671 PMPOUYFARWQALA-OAQYLSRUSA-N 480.630 5.318 0 50 JKAA CC1=CC(C)(C)N(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2cc(C)c(C)cc21 1204237 DGJGKFZJTFLAEL-HHHXNRCGSA-N 478.592 5.739 0 50 JKAA O=C(Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)C(c1ccccc1)c1ccccc1 2133517 DTBPNCKEKAMXPP-UHFFFAOYSA-N 496.610 7.228 0 50 JKAA CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2ccc(OCc3ccccc3)cc2)CCO1 2393592 VUBPKHDNRXYMMK-AUSIDOKSSA-N 479.602 5.073 0 50 JKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 2406988 MBJDBYXSFFQKAU-UHFFFAOYSA-N 469.349 7.277 0 50 JKAA O=C(O)C[C@H](Cc1ccccc1C(F)(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21 2575651 AMHLUOQJPWBMSQ-KRWDZBQOSA-N 469.459 5.630 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N[C@H](C)c4ccc(C(C)C)cc4)c3n2)cc1 2770298 SQPYNEANUGJOTF-MRXNPFEDSA-N 464.516 5.957 0 50 JKAA O=C(NC[C@@H]1OCCc2ccccc21)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 2841078 YWTPWFYRUWTTOA-QFIPXVFZSA-N 455.341 5.290 0 50 JKAA aggregator CCc1nn(-c2ccccc2)c2nc(-c3ccc(N(CC)CC)cc3)c3cc(OC)c(OC)cc3c12 2873465 IVGTZTSHVLHIDY-UHFFFAOYSA-N 480.612 6.667 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccccc1Cl 3142371 UUBBNJMGZJGZRC-SFHVURJKSA-N 487.239 5.906 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1ccc(CSc2ccc(Oc3ccccc3)cc2)cc1 3146604 JMOOLBSEGYMSEN-UHFFFAOYSA-N 490.422 7.786 0 50 JKAA CCCn1c(/C=C(/OC(=O)c2ccccc2Cl)c2ccccc2Cl)nc2ccccc21 3876396 SILTZCHIRQDGCZ-XQNSMLJCSA-N 451.353 7.108 0 50 JKAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccc(Cl)cc3)C2=O)c1 9311735 QBSLDPCYSYXFRZ-UCQKPKSFSA-N 492.984 5.902 0 50 JKAA COc1cc(CN(C[C@H]2CCCO2)C(=O)c2cccc(F)c2)ccc1OC1Cc2ccccc2C1 12000934 FYMPTOJVIQEXPG-RUZDIDTESA-N 475.560 5.202 0 50 JKAA Cc1ccccc1CSc1nnc(CN(C)Cc2cc3ccccc3[nH]2)n1C[C@@H]1CCCO1 12098488 BJHFZTVZYFMIPZ-QHCPKHFHSA-N 461.635 5.171 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2cccc3c2OCO3)CC1 12131529 DYHNGDDSLZVZMF-HSZRJFAPSA-N 480.992 5.257 0 50 JKAA O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(-c2ccccc2)cc1 12151484 CGEUXIVNSSOJCS-BVAGGSTKSA-N 468.626 5.244 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(F)cc2)CC1 14882645 ZUMGEJRWCJDJOZ-NDEPHWFRSA-N 457.593 5.349 0 50 JKAA COc1ccc(OCCOc2c(Cl)cc(/C=C3\SC(=S)N=C3O)cc2OC)cc1 15800192 IIFYBILVFRPKDI-BOPFTXTBSA-N 451.953 5.144 0 50 JKAA CCCOc1ccc(-c2cc(C(=O)N3N=C(C)C[C@]3(O)C(F)(F)F)c3ccccc3n2)cc1 18195297 PKIRCKBKGZQFDA-QHCPKHFHSA-N 457.452 5.163 0 50 JKAA CCOc1cccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3cc(Br)ccc3n2)c1 20189851 ONAJFDMUDNLRAB-UHFFFAOYSA-N 497.389 5.042 0 50 JKAA Cc1ccc(N2C(=O)C[C@@H](Sc3nnc(SCc4ccc(Cl)cc4)s3)C2=O)cc1C 100119830 PHMNFQWHMNVEKJ-QGZVFWFLSA-N 476.048 5.525 0 50 JKAA COc1ccc(C(=O)[C@H](C(=O)CCC(=O)Nc2ccc(Cl)cc2)c2ccc(OC)cc2)cc1 100721477 YCNSFEVRWOGUKO-VWLOTQADSA-N 465.933 5.312 0 50 JKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](C1CCCCC1)O2 100727061 PHRGDDJKJIVPLR-AHWVRZQESA-N 461.403 7.052 0 50 JKAA CCOc1cccc([C@H]2CC(c3c(O)nc4ccccc4c3-c3ccc(Cl)cc3)=NN2C(C)=O)c1 170615329 VYVXTDXSNXYVGQ-RUZDIDTESA-N 485.971 6.357 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(C)cc3)C2)c1 170615667 JLKVLXNFFYLTPG-FQEVSTJZSA-N 469.335 5.359 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@@H]4[C@H]5OC(=O)[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 253388535 LRSKMNLPUCXLLZ-OPYRRVBFSA-N 498.748 7.335 0 50 JKAA biogenic CC[C@]12C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1C(C)=C(CC[C@@H](C)CNC(C)=O)O2 253498144 XDYAORUBBXVCPQ-FTZJNKJHSA-N 483.737 6.542 0 50 JKAA CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O 257348332 DKRPQPNKZCSNAV-BSPWSHKKSA-N 484.765 7.855 0 50 JKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257356229 GXZZYWJQQLFOLH-QWYBPSFJSA-N 498.836 9.576 0 50 JKAA Cc1c(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)ccc2c(-c3ccccc3)cc(=O)oc12 1848443767 APRHOUGFJALOIQ-JOCHJYFZSA-N 479.573 6.003 0 50 JKAA CN1CCCN(C(=O)[C@H]2CC(=O)N(C(C)(C)C)[C@H]2c2ccc(Cl)c(F)c2)c2cc(Cl)ccc21 1875347487 VSIIMEKZTDDYOD-SBUREZEXSA-N 492.422 5.694 0 50 JKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnoc1Cc1ccccc1 2325816267 JNTGCCFGPUBGST-VWLOTQADSA-N 479.363 6.027 0 50 JKAA O=C(c1sc2ccccc2c1Cl)N1CCN(C(=O)c2sc3ccccc3c2Cl)CC1 668375 AQHOUNUTAKMOSI-UHFFFAOYSA-N 475.422 6.021 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br 675307 CWMXDKIBTSSKKT-UHFFFAOYSA-N 494.436 5.256 0 50 JKAA O=C(OCc1ccccc1)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 707244 AVKNGGQVEJDOCE-QYVZARNFSA-N 485.539 5.440 0 50 JKAA CCOc1ccc(CC(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccc(OC)cc23)cc1OCC 720281 DPKGKVHWWLVQJE-UHFFFAOYSA-N 491.515 5.790 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc1OC 881548 QNEMJNMBJKMMPJ-UHFFFAOYSA-N 481.961 5.601 0 50 JKAA COc1ccc(C(=O)C[C@@H](Sc2ccccc2NC(C)=O)c2cccc(Br)c2)cc1 947103 GBTPJUROBWLMEH-XMMPIXPASA-N 484.415 6.523 0 50 JKAA O=C(Nc1cc(Cl)ccc1Cl)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 1074816 XCEQCLIYKAFGJC-UHFFFAOYSA-N 489.424 5.355 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3n2)cc1 1130519 UGWZJNNYDDLGPS-UHFFFAOYSA-N 458.472 5.139 0 50 JKAA O=S(=O)(NC[C@H](Sc1nnc(Nc2ccccc2)s1)c1ccccc1)c1ccccc1 1131610 IBAJGLKPRBODHJ-FQEVSTJZSA-N 468.629 5.094 0 50 JKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)COc1ccc(C(C)C)cc1 1142402 GSYAJDARHNZMNR-UHFFFAOYSA-N 460.559 5.214 0 50 JKAA CSc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1163918 CKPPXMSERBDBCP-UHFFFAOYSA-N 495.453 5.545 0 50 JKAA S=C(c1cn(CCOc2ccccc2Cl)c2ccc(Br)cc12)N1CCOCC1 1164046 TYFHMRBWRRSWBS-UHFFFAOYSA-N 479.827 5.144 0 50 JKAA COc1ccc(N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1 1177296 RVKMFYITESTEIC-QFIPXVFZSA-N 486.593 5.060 0 50 JKAA aggregator COc1ccc(-c2c(C)c3c(n2Cc2ccccc2)[C@H](c2ccccc2)Oc2ccccc2-3)cc1 2060032 XWHDWYODDGKSNP-YTTGMZPUSA-N 457.573 7.669 0 50 JKAA CC(C)(CNC(=O)c1sc2ccccc2c1Cl)CNC(=O)c1sc2ccccc2c1Cl 2069309 DXSXLPVJDVFNKO-UHFFFAOYSA-N 491.465 6.609 0 50 JKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCCC2)c1cccnc1 2475961 LSWQOIBROONNLZ-UHFFFAOYSA-N 470.392 5.679 0 50 JKAA O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccccc2Br)cc1 2743410 QMUQBKHNJCILRH-UHFFFAOYSA-N 480.337 5.664 0 50 JKAA Cn1ccc(CN(CCc2ccccc2)C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)n1 2798978 PLSCQPHDLPIZMX-UHFFFAOYSA-N 455.345 5.267 0 50 JKAA CCCOc1ccccc1NP(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 2963446 NPNHBTVIGZHUIN-UHFFFAOYSA-N 452.274 7.460 0 50 JKAA Cc1ccc(OCCOCCn2c(-c3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1 3002064 LIKDKECFPYVMJF-UHFFFAOYSA-N 469.368 5.774 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(Cl)c(Cl)c2)cc1 3105649 RYLKCOPULSSHIR-UHFFFAOYSA-N 489.424 5.082 0 50 JKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccc(Br)cc1 8432697 KBCSEVXIXJJXOY-UHFFFAOYSA-N 471.405 5.489 0 50 JKAA O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1ccc2ccccc2c1 8913992 XZTNJNYKJCUJLD-GXDHUFHOSA-N 469.338 6.177 0 50 JKAA C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)C(=O)c1ccccc1 9202498 HUOKIBKZBJQAKC-CYBMUJFWSA-N 468.292 5.222 0 50 JKAA O=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Br)cc1 9235116 JVWXUQOXNQXSLR-HSZRJFAPSA-N 463.331 5.378 0 50 JKAA COc1ccc(CN(C(=O)c2ccccc2C(F)(F)F)C2CC2)cc1OCc1ccncc1 11912420 UDGSAKCNHSLOJJ-UHFFFAOYSA-N 456.464 5.493 0 50 JKAA Cc1cc(C)c2c(N)c(C(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)sc2n1 12446519 WJISGPXOPFUICG-UHFFFAOYSA-N 471.529 6.957 0 50 JKAA O=C(Cc1csc(-c2ccccc2)n1)NCCN1Cc2ccccc2O[C@@H](c2ccsc2)C1 14991761 XAZASUGPIXGIOG-XMMPIXPASA-N 475.639 5.166 0 50 JKAA CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(F)c4)cc3Cl)CC2)cc1 16345413 UFEDIVOEUPNTBS-UHFFFAOYSA-N 495.982 5.483 0 50 JKAA O[C@@H](CN1CCN(c2ccc(Cl)cc2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 19770906 WDYPLTSTWNHYKB-NRFANRHFSA-N 488.846 5.938 0 50 JKAA Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccc(Cl)cc2)cc1 19892676 MVRXGLASTIPKCE-UHFFFAOYSA-N 454.382 6.525 0 50 JKAA Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC[C@H]2CCCO2)cc1 19913021 HQGNUJOYILFBGE-RXULLKCLSA-N 499.394 5.628 0 50 JKAA CCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 101391573 QQJAOWZHNWOEHA-WLGONLEPSA-N 475.544 5.287 0 50 JKAA BrC1(Br)[C@H]2C[C@]34CCCCC[C@]3(C[C@H]21)C4(Br)Br 104290681 CQFXRXUWFPKYOI-LMLFDSFASA-N 491.887 5.949 0 50 JKAA Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 169620749 QSTZEKRXQRQJSR-GYHMKYFYSA-N 473.998 5.255 0 50 JKAA CC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1cccc(Cl)c1 170620249 OIZFWDYFKWOIKP-HSZRJFAPSA-N 476.363 6.612 0 50 JKAA CCc1ccc(N(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)C(=O)c2ccc(Cl)c(Cl)c2)cc1 239248029 XXAASYXVLIWCKO-KNNWPQOTSA-N 495.406 5.213 0 50 JKAA CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@H](C)C[C@@H]3[C@H]2c2cccs2)n1 245241082 XEKLZCIREFFVCS-GGBQLWFKSA-N 471.051 6.362 0 50 JKAA O=Cc1c2oc(-c3ccccc3)cc(-c3ccccc3)c-2c(-c2ccccc2)c1-c1ccccc1 334163554 WSUKTLGTCGVYSY-UHFFFAOYSA-N 450.537 8.865 0 50 JKAA C[C@H]1CCc2cc(F)cc3c(O)c(Cc4c(O)c5cc(F)cc6c5n(c4=O)[C@H](C)CC6)c(O)c1c23 390834973 YLGBEUPDIBQUFV-QWHCGFSZSA-N 477.507 5.697 0 50 JKAA C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 685948828 DGRJPYLXXXOTCV-OALUTQOASA-N 494.588 5.110 0 50 JKAA CCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(C)cc3s2)[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1 1501056568 NBZPOMWJBSLLCT-OAQYLSRUSA-N 494.956 5.981 0 50 JKAA CCOc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C(C)(C)C 1875318077 DBSFSTFFMDYWQE-UHFFFAOYSA-N 492.685 5.479 0 50 JKAA CCCN(C(=O)c1cc(F)cnc1NC1CC(F)(F)C1)[C@H](C)c1ccc(Cl)c(Cl)c1 1875347104 RGWPOTMDWSUVFX-GFCCVEGCSA-N 460.327 6.351 0 50 JKAA CCCCN(C(=O)Cn1c(-c2scnc2C)nc2ccccc21)c1nnc(C)c2ccccc12 1875351436 WAZLKWNZWYCPAK-UHFFFAOYSA-N 470.602 5.553 0 50 JKAA C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cncc(C)c1 1875386957 GUONEMIASAKEAJ-DEOSSOPVSA-N 485.481 5.167 0 50 JKAA O=C(NC1CCCCC1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 647007 CUXJAPINNVFJAB-IAGOWNOFSA-N 471.321 5.368 0 50 JKAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 675490 MUFHWCTZTUADSV-UHFFFAOYSA-N 471.003 5.628 0 50 JKAA COc1cc(C(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)cc(OC)c1OC 703512 MKAYODJUPQTNQN-UHFFFAOYSA-N 453.347 5.319 0 50 JKAA CC(C)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 1141861 FFFOFOJSPKBVCW-UHFFFAOYSA-N 456.995 5.682 0 50 JKAA O[C@@H](COc1ccc2ccccc2c1Br)Cn1c(C(F)(F)F)nc2ccccc21 1154574 BGQVCDLIYSMHOH-CQSZACIVSA-N 465.269 5.411 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc2cc(OC)ccc2oc1=O 1791774 BHKDYRAKFSRILU-UHFFFAOYSA-N 483.929 5.613 0 50 JKAA Nc1ccccc1S[C@H](CC(=O)c1ccc(Br)cc1)c1cccc(Br)c1 2072386 KDCLVMJPZDJMKI-OAQYLSRUSA-N 491.248 6.900 0 50 JKAA CC(C)(C)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl 2088220 NVTMVFDFZOJCOV-UHFFFAOYSA-N 469.434 5.718 0 50 JKAA O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOCCOc1ccc(Br)cc1 2410069 AVRNTZJTPNQXQP-UHFFFAOYSA-N 499.792 5.575 0 50 JKAA O=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 2802335 GSLXTWVVANNBNJ-GOSISDBHSA-N 470.591 5.016 0 50 JKAA O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1cc(I)ccc1Cl 2844006 ILIIUJBWJUFPRH-UHFFFAOYSA-N 485.561 5.378 0 50 JKAA O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O 2869773 QTAMNXJCDSALCX-UHFFFAOYSA-N 496.906 5.758 0 50 JKAA CC(C)COc1ccc(C(=O)Nc2ccc(C(=O)NC[C@H]3OCCc4ccccc43)cc2)cc1 3656657 MNWGWXVRHJWJCA-AREMUKBSSA-N 458.558 5.018 0 50 JKAA O=C(CSc1nc2c(n1C(=O)c1ccc(OC(F)F)cc1)CCCC2)c1ccc(F)cc1 5401755 WQGLCVWRXAVLBQ-UHFFFAOYSA-N 460.477 5.166 0 50 JKAA Cc1ccc(C(=O)NC[C@H](C)Oc2ccc(CN(C)Cc3ccc4ncccc4c3)cc2)s1 12243650 NTJIFPXGOFHBEJ-IBGZPJMESA-N 459.615 5.434 0 50 JKAA O=C(CCCCCCCC(=O)NCCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12 13943003 XUBKJRHZJOBYSN-UHFFFAOYSA-N 472.633 5.398 0 50 JKAA O=C(CCCCCCCCC(=O)NCCc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12 13943005 CZSKSYNEUXHBMZ-UHFFFAOYSA-N 486.660 5.788 0 50 JKAA Cc1ccc(-c2cc3c(c(OC[C@H]4CCCCO4)c2)OCCN(Cc2cn(C)nc2C)C3)s1 15072551 XOFWUWBNBALROH-HSZRJFAPSA-N 467.635 5.108 0 50 JKAA O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 16676428 DDZUBWPOXBMYDG-UHFFFAOYSA-N 489.644 6.511 0 50 JKAA Cc1ccc(C)c(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3cc(Br)ccc3n2)c1 20357325 KGYACPSGVSCCOS-UHFFFAOYSA-N 481.390 5.260 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC[C@@H]4c4cccc(F)c4)c3n2)cc1 21150790 MRTDSJSSXZDQQW-OAQYLSRUSA-N 450.464 5.759 0 50 JKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1cc(Br)ccc1OC)O2 25582879 BWLAFRDCDATMAY-RDGATRHJSA-N 479.374 6.099 0 50 JKAA CCCCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(O)c2ccccc21 100658416 QNBNRYVLRRBSNY-UHFFFAOYSA-N 483.593 6.345 0 50 JKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)C1 101193093 VZDTXPBSLUUCHJ-GVKMRPKGSA-N 452.546 5.646 0 50 JKAA Cc1sc2nc([C@H](C)OC(=O)CC34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)[nH]c(=O)c2c1C 221954191 ASMXACTWSIUNOR-BMAVEZPASA-N 479.440 5.330 0 50 JKAA CCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(OCc5ccccc5F)ccc4[C@H]3CC[C@]12C 238924309 RWTHRPPTMAZWBT-AMSKNECNSA-N 464.621 7.363 0 50 JKAA biogenic Cc1ccc([C@H](CCNC(=O)C[C@H](c2ccccc2)[C@H]2CCOCC2(C)C)c2ccco2)cc1 248139258 DYVFNSJWOYKOKU-OYUWMTPXSA-N 459.630 6.463 0 50 JKAA biogenic CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253609848 FPBODWXATDKICU-PSAUPAGBSA-N 484.809 9.520 0 50 JKAA CC(=O)OC1=C2[C@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@H](C)OC(C)=O)[C@]2(C)C1 257350627 YUZHMMQYLURHEY-VVWNXBJESA-N 460.611 5.340 0 50 JKAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCCc2ccc3ccccc3c2)cc1 824692147 VTUBQGCOZDYLSM-UHFFFAOYSA-N 467.521 5.425 0 50 JKAA O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 1875256914 YTRRYAOTOWPCDW-NDEPHWFRSA-N 472.588 6.746 0 50 JKAA COc1cc(-c2nc(-c3ccc(SC)cc3)nn2[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)[nH]n1 1875347362 MDHTYWGURXHNIH-QGZVFWFLSA-N 484.626 5.028 0 50 JKAA CCOc1ccc(-n2nc(Cc3ccc(OC)c(F)c3)nc2-c2cc3nc(C)[nH]c3cc2F)cc1 1875349001 JYWYAYCWFJYYJK-UHFFFAOYSA-N 475.499 5.395 0 50 JKAA Brc1ccc(C(=C(c2ccccc2)c2ccc(Br)cc2)c2ccccc2)cc1 1911531604 BBSNJTOHVHUCRF-UHFFFAOYSA-N 490.238 8.219 0 50 JKAA Cc1cccc(COc2ccc([C@H](C)NC(=O)c3cc(-c4nn[nH]n4)cc4ccccc34)cc2)c1 2325853089 CUPVENKMQQVNIH-IBGZPJMESA-N 463.541 5.398 0 50 JKAA COc1ccc(-c2csc3ncn([C@H](C)C(=O)OCc4ccccc4Cl)c(=O)c23)cc1 645438 URFFTGXIHXGNST-CQSZACIVSA-N 454.935 5.091 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3n2)cc1C 650804 LJKNBNFJLDNKTN-UHFFFAOYSA-N 492.545 6.127 0 50 JKAA Cc1cc(Br)c(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1C 682174 WOUXRNXPBMRSHP-UHFFFAOYSA-N 453.336 5.336 0 50 JKAA COc1ccc(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccccc3)n2)cc1OC 1060698 IUKORXLQAZEIJE-UHFFFAOYSA-N 499.596 5.412 0 50 JKAA COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC(C)(C)OC4)cc1 2266399 ADGUEXWBDMSXKF-UHFFFAOYSA-N 464.612 5.599 0 50 JKAA O=C(CSc1nnc(CNc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 2544665 MJXZWPFTBLPQEP-UHFFFAOYSA-N 467.957 5.403 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 2682899 RNCHQAWWYPISEO-SCOAYWHSSA-N 463.217 5.152 0 50 JKAA aggregator CCOc1ccc([C@@H]2Oc3c(Br)cc(Br)cc3C=C2[N+](=O)[O-])cc1OC 3618882 ZMKLYBASIXPGGQ-SFHVURJKSA-N 485.128 5.370 0 50 JKAA O=C(CSCCCCCCSCC(=O)Nc1cc(F)ccc1F)Nc1cc(F)ccc1F 4118671 PMNUCTQZDWPSDS-UHFFFAOYSA-N 488.572 5.847 0 50 JKAA Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1-c1cccnc1 8437694 KVYAIBSOOGWTJF-JAIQZWGSSA-N 468.376 5.488 0 50 JKAA Cc1c(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)sc2ncnc(NCc3cccs3)c12 12244924 MJPMINTZTIXRFR-INIZCTEOSA-N 463.510 5.102 0 50 JKAA COCc1cc(C)nc2sc3c(-c4ccc(Br)cc4)nc(-c4ccccc4)nc3c12 12445648 QFWXXMVOEALGQF-UHFFFAOYSA-N 476.399 6.791 0 50 JKAA O=C([C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)N1c2ccccc2CCc2ccccc21 18143722 MZUINXNGBDABOZ-OARDWFSCSA-N 478.592 5.236 0 50 JKAA O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCCCCCCCCCCCN[C@H]1CCCC[C@H]1C(=O)O 25629239 KKFVLVJTNDFPHI-QPXUXIHVSA-N 480.690 5.128 0 50 JKAA CCN(CC)CC[C@]1(c2ccccc2)CN(N(C)Cc2cccc(OC)c2Cl)c2ccccc21 31518888 PHGQOXNHZGZZQS-GDLZYMKVSA-N 478.080 6.234 0 50 JKAA C/C1=C\[C@H](C)C[C@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@H](C)C[C@H](C)[C@@H](Cc2cnco2)OC1=O 95100120 LAJRJVDLKYGLOO-DQXDLROWSA-N 498.620 5.502 0 50 JKAA O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1cccc(Br)c1 101114616 JLIXKQAOKIYEIN-NVPYSNMXSA-N 458.355 5.692 0 50 JKAA CN1c2ccc(C(=S)N3CCN(c4ccccc4)CC3)cc2-c2c(ssc2=S)C1(C)C 334160831 NDWJEYLHCCDQTC-UHFFFAOYSA-N 483.753 6.389 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)NCCc2ccccc2)cc1 1775975331 HLPJQEAUUHWAOR-FQLXRVMXSA-N 493.651 6.427 0 50 JKAA C[C@@H](CCC(=O)Nc1nccs1)[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 1857525560 HCMMGPBPXPIOIX-QYQFUMHJSA-N 474.711 5.489 0 50 JKAA COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Cl)c(I)cn2)cc1 1857777660 AFACLBNNNUAVOE-UHFFFAOYSA-N 494.760 5.564 0 50 JKAA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2ccccc2c1)OCc1ccccc1 641412 KPFAZTFQEMFWTC-MHZLTWQESA-N 463.537 5.797 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C)c1-c1ccc(C)cc1 668775 WMDZVMGWBGRTAQ-UHFFFAOYSA-N 469.559 5.487 0 50 JKAA C[C@H]1CCc2cc(F)ccc2N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 720327 DWUCAXYSRJUAQU-LBPRGKRZSA-N 460.843 5.398 0 50 JKAA O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)c4ccco4)cc3)nc2)cc1)c1ccco1 857591 MQYNPJLBCQCZFG-UHFFFAOYSA-N 450.454 5.501 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(Oc3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1 993738 LRMJCIWEOBXNIP-UHFFFAOYSA-N 496.563 5.859 0 50 JKAA COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 1118834 HCEKUHHDKQARIG-LJQANCHMSA-N 480.929 5.056 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2cccc(Cl)c2C)cc1 1169273 WHOYURONBDRGFH-UHFFFAOYSA-N 496.938 5.810 0 50 JKAA COc1ccc(C)cc1N(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 1171370 GZYHOGAEXBYFOY-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1 1172450 RVENDJXPGGNHBX-UHFFFAOYSA-N 459.370 5.095 0 50 JKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCc3cccc(Cl)c3)ccc2c1=O 1780045 HRWHBOWLMBEVRH-UHFFFAOYSA-N 460.835 6.720 0 50 JKAA biogenic CCCCSc1nnc2c(n1)O[C@H](c1cccc(O)c1)Nc1ccc(Br)cc1-2 2094418 VOBZVZPCTMGUEF-GOSISDBHSA-N 459.369 5.402 0 50 JKAA COc1ccc(CSc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)s2)cc1 2210601 QMOSRLXSQHIVHQ-UHFFFAOYSA-N 472.444 5.877 0 50 JKAA CC[C@@H](C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1 2263385 PCHUAGWPUJAPBJ-GOSISDBHSA-N 473.598 5.639 0 50 JKAA COc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2N=CNC2=N3)c1 2542271 BSRUUWIWXVPKRL-DNQXCXABSA-N 460.896 5.292 0 50 JKAA CC(=O)Nc1cccc(Oc2ccc(C(C)(C)c3ccc(Oc4cccc(NC(C)=O)c4)cc3)cc2)c1 2820056 DBMYISISFZBDID-UHFFFAOYSA-N 494.591 7.514 0 50 JKAA COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NC4CCCCC4)sc3c2)cc1OC 2835542 HMTIMJYZXNBYHH-UHFFFAOYSA-N 485.631 5.107 0 50 JKAA C[C@H](NC(=O)c1ccccc1NC(=O)CSCc1ccccc1Br)c1ccccc1 2838171 JDHFOJJLBYEJQK-KRWDZBQOSA-N 483.431 5.812 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)N(C(=O)CC)c1ccccc1-2 2839787 PLTXGLHZUVYFEA-QFIPXVFZSA-N 484.965 5.257 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(I)cc1Cl 2850613 UXVSLTMXBNJQNP-MRVPVSSYSA-N 470.521 5.657 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cc(Cl)cc(Cl)c2)cc1 2979685 APCMIWKCIAUTSQ-UHFFFAOYSA-N 489.424 5.082 0 50 JKAA O=C1[C@H](c2cn(Cc3ccccc3)c3ccccc23)CC(c2ccccc2)=NN1Cc1ccccc1 3877636 BMVWJQBRPAAEAM-NDEPHWFRSA-N 469.588 6.610 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 7060058 ZJPBXEJZXFEEBX-GMAHTHKFSA-N 469.766 6.353 0 50 JKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(Cl)c(Cl)c2)c(OC)c1 9059307 BKHTULWJLVESPU-QFIPXVFZSA-N 461.776 7.020 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 13896552 JTBZZVGKFFPUOY-UHFFFAOYSA-N 468.884 5.720 0 50 JKAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4cccc(-c5ccccc5C)c4)CC3)C2=O)cc1 14541873 TVFSMADDWHYASU-UHFFFAOYSA-N 483.612 5.099 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccccc3F)CC2)N(C)C(=O)c2ccsc2)c1 15004451 CWYWLMUUNMQSME-RUZDIDTESA-N 480.605 5.132 0 50 JKAA CC1=C(C(=O)OC(C)C)C(c2ccc(-c3cc(Cl)ccc3Cl)o2)C(C(=O)OC(C)C)=C(C)N1 19866095 QUOZSRCZSYDDDY-UHFFFAOYSA-N 492.399 6.391 0 50 JKAA C[C@@H](c1ccco1)N(C)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1 20868853 IIHLMXVEMIRIAW-VIOKTNGOSA-N 462.565 5.695 0 50 JKAA CC[C@H](CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 36371205 OBDWLCLHGLNWSF-ICJZPMRYSA-N 456.755 8.740 0 50 JKAA Clc1ccc(CN2CCN(CCCOc3ccc(/C=C/c4ccc5ccccc5n4)cc3)CC2)cc1 43761423 FWBNQOBEEZOKTK-RIYZIHGNSA-N 498.070 6.645 0 50 JKAA O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 239090915 HKHQXBVGOCUPMG-OXXFDUNKSA-N 490.559 5.138 0 50 JKAA COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccc(N(C)C)cc2)cc1 239310126 IEEDKELFULDVCX-OQARPVKASA-N 459.567 5.833 0 50 JKAA COc1ccc2occ([C@H]3CC(=O)Nc4cccc5c4c3cn5Cc3ccccc3)c(=O)c2c1 263585056 DQIJUQYLZMKLPG-IBGZPJMESA-N 450.494 5.279 0 50 JKAA biogenic COc1cccc(C[C@H](C2CCN(Cc3ccc(F)c(OC)c3)CC2)N(C)Cc2cccnc2)c1 299762396 UYSKVNVUPJNPDT-MUUNZHRXSA-N 477.624 5.193 0 50 JKAA O=C(NCc1ccc(OCc2ccccc2F)cc1)c1cc(-c2ccccc2)nc2ccccc12 826626753 YPEURQPJQUCEMY-UHFFFAOYSA-N 462.524 6.550 0 50 JKAA COc1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccc5c(c4)CCCC5)on3)cc2)cc1 1775977426 UMEUGQMUEGUPFI-UHFFFAOYSA-N 454.526 5.951 0 50 JKAA CCC(CC)COC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F 1857522969 NQSOMRSHXPZDCC-ZIROQRTJSA-N 495.381 5.906 0 50 JKAA COc1cccc(C(=O)NCc2ccc([C@@H](C)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c1OC 1875303612 FOJZERPHGLGOLB-OAQYLSRUSA-N 494.591 5.792 0 50 JKAA COc1ccccc1C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 940260 RVLYEIOXJOQTAA-UHFFFAOYSA-N 467.271 5.576 0 50 JKAA O=C(Nc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1)c1ccccc1 990885 IHEOBKCPEADIBV-XQOSCOKLSA-N 470.528 5.336 0 50 JKAA Cc1sc2nc(SCC(=O)Nc3ccccc3F)n(-c3ccc(F)cc3)c(=O)c2c1C 1142479 GONKBQNKJXKNIJ-UHFFFAOYSA-N 457.527 5.073 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccccc2)cc1 1145949 XDGSRNRKVVBFTR-OALUTQOASA-N 450.608 5.215 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1148122 UARWIWDZMNXQTH-UHFFFAOYSA-N 487.021 5.696 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)ccc3o2)cc1 1169207 AAFGIIBOIJTEGB-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA COc1ccc(C)cc1NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1 1306929 HSMHTQFYINPUDX-UHFFFAOYSA-N 467.641 6.031 0 50 JKAA COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2cccc3ccccc23)cc1 1439666 UTULGOCILWLLFL-UHFFFAOYSA-N 496.592 5.739 0 50 JKAA CC[C@H](Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)C(=O)OCc1ccccc1 1775189 VZIJYSUCXDRJJE-NRFANRHFSA-N 464.901 6.140 0 50 JKAA CCCOc1cccc(-c2cc(C(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3n2)c1 2091122 VKKRONPTUCEZOX-UHFFFAOYSA-N 469.566 6.561 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 2252767 ZQHMZEBDMQHDNR-RTWAWAEBSA-N 453.354 5.859 0 50 JKAA CCc1c(C)sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c1C(=O)OC 2737629 GVHQHISNVAIUAO-UHFFFAOYSA-N 464.974 6.526 0 50 JKAA CCOc1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)o2)cc1 2743549 XYAZYWGNXSMGAW-UHFFFAOYSA-N 489.425 5.311 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cccc1-c1nc2cc(Cl)ccc2o1 2840129 XWBWUAPKLMGHKP-UHFFFAOYSA-N 498.007 7.250 0 50 JKAA CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(C)c(Cl)c1 2847041 ZSXSYGDBEJCZMR-UHFFFAOYSA-N 477.033 5.925 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1cccc(C)n1)Nc1ccc(Br)cc1-2 8396883 IKLQEWRVGIOJMN-SFHVURJKSA-N 458.385 5.400 0 50 JKAA Cc1nc2sc(C(=O)NCc3ccc(Cl)cc3)c(NC(=O)c3ccccc3)c2c(C)c1C 8590770 SNHRINJKAVMSIG-UHFFFAOYSA-N 463.990 6.057 0 50 JKAA CC[C@H](C)C(=O)N1c2ccccc2[C@@H](N(C(=O)COc2ccccc2)c2ccccc2)C[C@@H]1C 9330696 STCHVDZRUSRENI-BERHBOFZSA-N 456.586 6.011 0 50 JKAA COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)c3ccc(-c4ccc(F)cc4)cc3)O2)CC1 11995673 VDGONGYPQWDUAC-HHHXNRCGSA-N 488.603 5.445 0 50 JKAA O=C(C1CC1)N1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OC[C@@H]2CCCO2)C1 12051717 SLDCUCOCIJNRDZ-SFHVURJKSA-N 496.913 5.110 0 50 JKAA COc1ccc(CNC2CCN(c3ccc(NC(=O)c4ccc(C)cc4C)cc3)CC2)c(OC)c1 12190583 GDFGLZARIFLQHD-UHFFFAOYSA-N 473.617 5.332 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cc1 12245719 DTXOBPQDZYPBCB-VWLOTQADSA-N 466.622 5.491 0 50 JKAA COc1cccc(C[C@]2(CCC(=O)N[C@@H](c3ccccc3)c3ccc(Cl)cc3)CCC(=O)N2)c1 12279612 KUOJFCSPSJNMDH-NSOVKSMOSA-N 477.004 5.226 0 50 JKAA Brc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)cc1 12564822 BGKGWSRCKWNDCW-IRLDBZIGSA-N 484.191 6.454 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2cc3ccccc3[nH]2)CC1 14966400 QRKNFKNLHVQHSR-AREMUKBSSA-N 476.020 6.010 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 45789087 MDZKJHQSJHYOHJ-KLKKWPENSA-N 472.710 6.204 0 50 JKAA in-vitro COc1cccc2cc([C@H]3CC(c4cccc(Cl)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 170614141 ZTMFGDBJRHICLO-GOSISDBHSA-N 472.328 5.093 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)cc1 299758978 GDXWXBNQLJOOCJ-LJAQVGFWSA-N 469.629 5.218 0 50 JKAA Cc1cc(-c2cc(C(=O)Nc3ccc(Oc4cccnc4)nc3)c3c(C)noc3n2)c(C)s1 1875317566 CXPUYDMPTKSGDD-UHFFFAOYSA-N 457.515 5.711 0 50 JKAA C[C@@H](C(=O)N1CCc2ccccc2[C@H](NC(=O)C(C)(C)OCC(F)(F)F)C1)c1ccc(Cl)cc1 1875347723 WVMHBJJKAZIHNQ-IIBYNOLFSA-N 496.957 5.043 0 50 JKAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)NCc1cnc2ccc(Br)cn12 1875352261 YYNMAYAFIQHGKE-UHFFFAOYSA-N 491.798 5.024 0 50 JKAA COc1cc(NC(=O)COc2ccc(C(C)C)cc2)ccc1NC(=O)c1ccccc1Cl 1148920 YRXQXWPMUAIPJX-UHFFFAOYSA-N 452.938 5.742 0 50 JKAA Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(F)cc2)cc1 1206135 PWZLMXLPJRNEOA-UHFFFAOYSA-N 467.349 5.275 0 50 JKAA COc1cccc(COc2ccccc2[C@@H]2Nc3ccccc3C(=O)N2c2cccc(C)c2)c1 2085722 KREKCRFJFDUSRD-MUUNZHRXSA-N 450.538 6.354 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 2261378 AKKQCHJXOXCPOR-UHFFFAOYSA-N 490.799 6.077 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(Br)c4)c3)nc2c1 2982372 JVXVPFUIWHUSRW-UHFFFAOYSA-N 494.414 6.309 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)c1 2984943 HHTIXADRAJBSKA-UHFFFAOYSA-N 453.589 5.306 0 50 JKAA Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1 9075576 ZZXPIJNSBUEZDL-UHFFFAOYSA-N 458.522 5.042 0 50 JKAA Cc1cc2c(C)nc(N3CCC(N[C@@H](CCn4ccnc4C)c4ccccc4)CC3)nc2cc1F 11911766 CNYSNZZSVZUSEL-SANMLTNESA-N 472.612 5.281 0 50 JKAA CC1(C)C[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@@](C)(CNC(=O)Nc2cccc(Cl)c2)C1 12384368 WOHPXMHUWXPGEG-GBXCKJPGSA-N 477.436 6.522 0 50 JKAA O=C(Nc1ccc(C(=O)c2ccncc2)cc1)c1ccc(O[C@@H](F)C(F)(F)C(F)(F)F)cc1 12429066 BATXHTVHPJSNDI-HXUWFJFHSA-N 468.353 5.437 0 50 JKAA Cc1cc(Cl)ccc1OCCCc1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C(C)(C)C)n1C 13322903 DEGDVUHATVXAJB-WOJBJXKFSA-N 493.117 5.602 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)sc2c1CCC2 13961159 JVSXBDQYBCWNOB-UHFFFAOYSA-N 472.570 5.195 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)cc1OC 14988221 IEVZLXNEKJVEMI-DEOSSOPVSA-N 497.035 5.546 0 50 JKAA CC[C@@](C)(c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C)N1CCOCC1 15636772 GMJLQLFCHOSSHX-FPLHUABASA-N 452.430 5.238 0 50 JKAA O=C(Nc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)c1ccccc1 18102899 RFDQNHGBYNBVSB-SALAOISXSA-N 470.528 5.336 0 50 JKAA Cc1cc(-c2cc(C)c(O)c(C)c2I)c(I)c(C)c1O 19799416 BDTNNSSWOBLIFM-UHFFFAOYSA-N 494.110 5.208 0 50 JKAA Clc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c1 19881080 WJRCSDSEKBVLBU-UNMCSNQZSA-N 474.185 6.998 0 50 JKAA O=C(c1ccccc1)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc3cc(Cl)ccc3c12 25581626 LLQFKHVNLJZEQX-UHFFFAOYSA-N 460.920 6.756 0 50 JKAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N3CCCC[C@H]3c3nccn3C)c2n1Cc1ccccc1 97259299 NGONJOWRJWSVDO-VWLOTQADSA-N 498.631 5.088 0 50 JKAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1 101087355 UDFXPIPQZSBISS-MCEYFSPLSA-N 490.625 5.009 0 50 JKAA O=C(COc1ccc(Cl)cc1Cl)NC(=C(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1 111918030 XCEVSKFJMKXRPO-UHFFFAOYSA-N 489.591 5.220 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239038966 FFBDKAHSRPPZGY-KPARWEMLSA-N 486.877 5.169 0 50 JKAA O=C(O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C45C[C@H]6C[C@@H](CC(C(=O)O)(C6)C4)C5)c([N+](=O)[O-])c1)(C3)C2 247400805 NJEJDCGMYWYKSS-PHPQQQBGSA-N 479.573 5.440 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@H]2[C@H](C)OC(C)=O)C1 257356217 GWROZCCWWHOXLM-MNSBAONRSA-N 462.627 5.070 0 50 JKAA O=C(O)[C@H]1CS[C@@H](CCc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240964 OGDVADMHKBPTQD-RPBOFIJWSA-N 459.567 5.396 0 50 JKAA CC[C@@H](c1ccccc1)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)s1 1776005060 ZDMJEHCGXHHYER-IBGZPJMESA-N 468.586 5.589 0 50 JKAA O=C(Nc1ncc(-c2ccc(Cl)cc2)s1)C1CCN(Cc2nc3ccccc3[nH]2)CC1 1875353577 YMSUKTROXFQEDG-UHFFFAOYSA-N 451.983 5.191 0 50 JKAA COc1ccc(CC(=O)Nc2c(-c3ccc(OC)c(OC)c3)c(C)nn2-c2ccccc2)cc1OC 639562 UIGRWOQYECNHEM-UHFFFAOYSA-N 487.556 5.063 0 50 JKAA CCc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 659133 JSSWLSSGJNXFLM-OXQOHEQNSA-N 458.440 5.087 0 50 JKAA COc1cc(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc(OC)c1OC 989614 LASANMGVDBFDQB-UHFFFAOYSA-N 454.482 5.926 0 50 JKAA O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)Nc1cccc(C(F)(F)F)c1 1100452 LZSRNPMHGQDQLM-UHFFFAOYSA-N 468.913 5.861 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 1126051 QCYOHHRVACWBBW-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA O=C(Nc1ccc(Cl)cc1)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1175267 XETHHWASTKIFPH-FQEVSTJZSA-N 473.743 5.493 0 50 JKAA Cc1cccc(-c2cc(C(=O)Nc3nc(-c4cc(C)ccc4C)c(C)s3)c3ccccc3n2)c1 2111455 CBVVKXIOTNKHHK-UHFFFAOYSA-N 463.606 7.511 0 50 JKAA CC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)n(CCc4ccccc4)c(=O)c23)CO1 2290111 CLQTWEGKWJRBSK-UHFFFAOYSA-N 490.650 5.527 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 2302198 GNFOZMXVXWXFAP-UHFFFAOYSA-N 476.380 5.785 0 50 JKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2789205 KSQZTIVPUGVNSF-UHFFFAOYSA-N 470.834 6.555 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccc(N(C)C(C)=O)cc2)sc(C)c1-c1ccccc1 2858262 KQKZHBALVDYRAY-UHFFFAOYSA-N 453.589 5.302 0 50 JKAA CCCC(=O)N[C@H](c1ccccc1OC)c1c(OC(=O)COc2ccccc2)ccc2ccccc12 2870193 IFZXMMMCRIZSCE-SSEXGKCCSA-N 483.564 5.839 0 50 JKAA CCOc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)c1 2882516 RNPKDEIWBPVHDT-HSZRJFAPSA-N 476.989 6.386 0 50 JKAA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(Br)cc1 2921125 FTYRGBAYKXWCQV-UHFFFAOYSA-N 488.353 5.082 0 50 JKAA O=C1Nc2ccc(F)cc2[C@@]12Nc1ccccc1-c1nnc(SCc3ccccc3Cl)nc1O2 2978046 FWARKQAKPIPKQZ-DEOSSOPVSA-N 491.935 5.233 0 50 JKAA biogenic CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 4215193 XGHOVGYJHWQGCC-UHFFFAOYSA-N 499.651 6.282 0 50 JKAA investigational O=C1c2ccccc2C(=O)N1CCCCN(C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 4257731 BNVCTGXADWYJGC-UHFFFAOYSA-N 491.031 5.966 0 50 JKAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1Br 9435143 JAGYTBITKSWBJI-UHFFFAOYSA-N 489.391 5.128 0 50 JKAA O=C(c1ccco1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 11869209 AICMIHVVVOAEHT-AREMUKBSSA-N 486.641 5.412 0 50 JKAA O=C(c1ccsc1)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12150426 XVQHLTQWCXFKDQ-HHHXNRCGSA-N 455.579 5.648 0 50 JKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 12192628 SGHXTAOJUFVMPN-RBBKRZOGSA-N 464.179 7.543 0 50 JKAA Cc1ccccc1C[C@@H](C1CCN(C(=O)/C=C/c2cccs2)CC1)N(C)C(=O)C1CCC1 12470396 ZDBZANOWLBYSOC-SDQWYYNMSA-N 450.648 5.178 0 50 JKAA CCCCCOc1ccc(C(=O)Nc2scc(-c3ccc(C)cc3C)c2C(=O)OCC)cc1 20562474 FOUXDWNMNUKJNL-UHFFFAOYSA-N 465.615 7.030 0 50 JKAA O=C(C[C@@H](N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(Oc2ccc(Cl)cc2)cc1Cl 22017088 IHNADNHXCSPNST-LJQANCHMSA-N 497.633 6.430 0 50 JKAA COc1ccc(CN2CCOc3c(cc(-c4ccc(Cl)cn4)cc3OC)C2)c(OC)c1C 55089880 BWZOPRIWKIJSHT-UHFFFAOYSA-N 454.954 5.131 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 55531429 RGESCTBSIGTCCA-UHFFFAOYSA-N 470.400 5.577 0 50 JKAA CC(C)(COCc1ccccc1)c1cc2cc(N)c(F)cc2n1C[C@@H](O)COCc1ccccc1 95644311 RABRVTLWYYBNAK-XMMPIXPASA-N 476.592 5.435 0 50 JKAA in-vitro N[C@H](c1ccccc1)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 143028147 IYOXSNQTLZTQFG-WOJBJXKFSA-N 483.481 6.452 0 50 JKAA Oc1nc2ccccc2c(-c2ccccc2)c1-c1cc(-c2ccccc2)c2ccc(Cl)cc2n1 225783188 VHZFUDLLTXOZIG-UHFFFAOYSA-N 458.948 8.143 0 50 JKAA O=C(C1[C@@H]2CCCC[C@@H]12)N(CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2CCCC[C@H]21)Cc1ccccc1 239302819 FPJXCYROJGCBAX-CURFQXNNSA-N 484.684 5.916 0 50 JKAA C[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@H]1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 252427971 MGRDNSMSSKCMOK-CKLLNBRHSA-N 498.696 7.370 0 50 JKAA CCCSC1=NC2(CCN(C(=O)Nc3ccccc3Cl)CC2)N=C1c1ccc(C)cc1 263617854 QBBPDSLIXPYOJH-UHFFFAOYSA-N 455.027 6.017 0 50 JKAA O=C(Nc1sc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(F)cc1)c1cccc2ccccc12 2050024949 KEVPYMPEUJOPDJ-UHFFFAOYSA-N 492.497 8.041 0 50 JKAA CC[C@@H](C)NC(=O)[C@@H](Sc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(F)cc1)C(C)C 2325727200 MABUBQRTJZUIGX-YJYMSZOUSA-N 461.628 5.235 0 50 JKAA COc1ccc([C@@H]2CCCN2C(=O)N[C@H]2CCCN(c3ccc(Cl)cc3Cl)C2=O)cc1OC 2325828407 GHYHREBQKLZDCI-OALUTQOASA-N 492.403 5.053 0 50 JKAA CC1=Nc2ccccc2N=C(NC(=O)CSc2nc3ccccc3s2)[C@H]1c1ccccc1 987330 NGTIDKYBZUSZSU-HSZRJFAPSA-N 456.596 6.125 0 50 JKAA CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(NC(=O)c2ccccc2C)cc1 1123398 YEJRYGPDJUWBKX-UHFFFAOYSA-N 471.586 5.257 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc(OCC)c1OCC 1172956 KXUMOFALMNIAGK-UHFFFAOYSA-N 456.486 5.028 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 1788492 YXORNVHWTWGVQO-HXUWFJFHSA-N 496.673 5.454 0 50 JKAA CCCCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 2027933 WNBROYDSJOOPSX-HDLCADABSA-N 451.522 5.040 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1cccc(F)c1)Nc1ccc(Br)cc1-2 2094861 GVTBUQRMHYHHDM-GOSISDBHSA-N 461.360 5.836 0 50 JKAA Cc1ccc(-c2nc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)sc2C)cc1 2112196 BRUKXAJIHTTYNV-UHFFFAOYSA-N 476.026 7.609 0 50 JKAA COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(F)c1 2164594 FTXVZEFBNQWZRO-XKZIYDEJSA-N 469.921 6.308 0 50 JKAA O=C(Cc1c(F)cccc1Cl)Nc1cccc(NC(=O)Cc2c(F)cccc2Cl)n1 2730306 HLADTXZGEWEOQA-UHFFFAOYSA-N 450.272 5.029 0 50 JKAA Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OCc3ccc(Cl)cc3)c1)C2=O 2751232 YDPYUAFDDLEQFG-UHFFFAOYSA-N 456.885 5.354 0 50 JKAA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)CC)C2 2777390 OLVHIVKSPVLUQK-YLJYHZDGSA-N 456.652 5.801 0 50 JKAA CC(C)Sc1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n12)CCCC3 2867324 KSPDBFMJERFBHZ-UHFFFAOYSA-N 454.646 5.693 0 50 JKAA O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1cc(Br)ccc1Cl 2875898 VNZVKKXXDOIUKN-UHFFFAOYSA-N 473.223 5.483 0 50 JKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1I 2929436 LTBKKEVYIXRSHC-UHFFFAOYSA-N 456.308 5.820 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1 2936739 LGQBKBRKCSEGTH-FMIVXFBMSA-N 485.765 6.015 0 50 JKAA O=C(NC1CCCCC1)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2 3049693 PSZUBWNPWUWIQF-UHFFFAOYSA-N 477.029 6.714 0 50 JKAA O=C(CCCCCCCCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1 5208149 MJBIMWUYEUGNOV-UHFFFAOYSA-N 488.472 7.422 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1c[nH]nc1-c1ccccc1)CC2 12242420 DOOQLLCGQNJTDD-AREMUKBSSA-N 468.645 5.307 0 50 JKAA O=C(c1ccccc1F)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@H]2CCOC2)C1 14882263 IXUKDIXFJLISMW-IBGZPJMESA-N 490.556 5.305 0 50 JKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 15224689 NYDGLAFCMVQUNK-UNMCSNQZSA-N 457.730 6.484 0 50 JKAA Cc1ccc(C)c(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1 15768889 PRXDPCGJSMCAEW-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA CCc1sc(-c2nnc(SCC(=O)NCc3ccc(Cl)cc3)n2CC)cc1Br 20191226 VMOGLPSRVPBNGR-UHFFFAOYSA-N 499.887 5.413 0 50 JKAA CC(C)n1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1csc2c1CCCC2 20550494 JDULGCCSXBZMPS-UHFFFAOYSA-N 496.683 6.611 0 50 JKAA CC[C@@H](C)n1cc(C(=O)NCC2(c3ccccc3)CCCCC2)c(=O)c(C(=O)N2CCCCCC2)c1 20996704 RYBJAIVWCNWSMV-HSZRJFAPSA-N 491.676 5.467 0 50 JKAA CC1(C)c2ccc(o2)C(C)(C)c2ccc(o2)C2(CCCC2)c2ccc(o2)C(C)(C)c2ccc1o2 25783883 TZEFBSJTDJLRCH-UHFFFAOYSA-N 458.598 8.210 0 50 JKAA COc1cccc(CN2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC)C2)c1 55131701 USEIYPCUOMNLOH-UHFFFAOYSA-N 478.898 5.833 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(Cl)c2)C(=O)N1c1cccc2ccccc12 137807742 ALJAPPMJNKOOQK-CCDWMCETSA-N 454.913 5.544 0 50 JKAA C[Si](C)(C)CCC[C@H](O[P@@](=O)(OCC(F)(F)F)Oc1ccccc1)C(F)(F)F 195801165 CPFLXYRTNYNIRE-PWFNWSNSSA-N 452.404 6.818 0 50 JKAA COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccccc3Cl)C[C@@H]21 226874401 XDBFNGCWAOAKFD-DFBJGRDBSA-N 494.931 5.306 0 50 JKAA Cc1cc(OC(=O)[C@H]2CC[C@H](CNC(=O)OCc3ccccc3)CC2)c2c(C)c(C)c(=O)oc2c1 238923577 OXARYHQGHPPYCY-AQYVVDRMSA-N 477.557 5.356 0 50 JKAA biogenic COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)c2ccc(N(C)C)cc2)cc1OC 239403066 RLTJEKQEQDPJCD-KZWGSYHUSA-N 489.593 5.842 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H](C(C)(C)C(=O)O)[C@](C)(CC(=O)O)[C@@H]3CC[C@]12C 253607830 IEDYCIDJMALOQO-UAASHLAQSA-N 476.742 7.899 0 50 JKAA CC1(C)c2ssc(=S)c2-c2cc3c(cc2N1C(=O)c1ccc(Cl)cc1)OCCO3 334161178 VQLIXZBIFDPBSH-UHFFFAOYSA-N 462.017 6.526 0 50 JKAA O=C(NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1ccc2[nH]c3c(c2c1)CCCC3 1775972380 YLFWPBQWVZJGKY-QHCPKHFHSA-N 463.581 5.216 0 50 JKAA CC(C)C[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)[C@](C)(O)CN1C(=O)C(C)(C)c2ccccc21 1875346740 MRZJZHMTOAHVMO-NIYFSFCBSA-N 491.459 5.142 0 50 JKAA Cc1cc(CN(CC(C)C)C(=O)[C@](C)(CC(F)(F)F)c2ccccc2)nc(N2CCCCC2)n1 1875347868 YDJHENZGQIHTTA-RUZDIDTESA-N 476.587 5.670 0 50 JKAA O=C(Nc1ccc(Br)c2cccnc12)c1ccc(S(=O)(=O)c2ccccc2)cc1 720321 IECNWOKTUOYCGK-UHFFFAOYSA-N 467.344 5.082 0 50 JKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccccc1I 989967 CUWNCGRKOIEWKG-UHFFFAOYSA-N 455.255 5.055 0 50 JKAA CC(C)OC(=O)c1ccc(Cn2cnc3scc(-c4ccc5ccccc5c4)c3c2=O)cc1 1789811 DTJVKSWDIXZJIJ-UHFFFAOYSA-N 454.551 5.892 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(OCc2ccccc2)cc1 1794304 HZRFEGRQDRRIAT-UHFFFAOYSA-N 453.325 6.788 0 50 JKAA COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccc(C)cc3)c3cc(Cl)ccc3n2)cc1 2079494 XADSCQBJFHEENC-QGZVFWFLSA-N 459.929 6.300 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 2375445 WRDQJHVWEQTJEZ-HUUCEWRRSA-N 488.819 6.468 0 50 JKAA Cc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1C 2835432 IAKDJFFTELUHNG-UHFFFAOYSA-N 489.666 5.351 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1 2840348 SSRPSYZRDQTGOG-UHFFFAOYSA-N 463.584 5.497 0 50 JKAA COc1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc(Br)c2)cc1 2871847 MYEZGKFHLYMVRL-HSZRJFAPSA-N 490.353 5.931 0 50 JKAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1CC(c1ccccc1)c1ccccc1 11784525 DPRFQQXTEBBHQO-HOFKKMOUSA-N 484.669 5.455 0 50 JKAA COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN([C@@H](C)Cc3cccnc3)C2)n1 11787776 VAQBGEGJRFDOAQ-REWPJTCUSA-N 478.662 5.096 0 50 JKAA CN(Cc1cccc2ncccc12)C(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 11973354 QRAHASKMPOOICD-UHFFFAOYSA-N 478.531 5.166 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2cccc(Cl)c2Cl)cc1 14153327 NISZEQKAUMUOGM-UHFFFAOYSA-N 481.445 5.504 0 50 JKAA COc1ccc([C@H]2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1 15671016 QARDNCLZEMNQGO-GOSISDBHSA-N 472.492 5.463 0 50 JKAA COc1ccc(Cl)cc1CN1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1 54290409 XQOZWZXCUMYBAM-UHFFFAOYSA-N 485.440 5.996 0 50 JKAA CCOc1ccccc1OCCNC1=Nc2ccc(Cl)cc2[C@H](c2ccccc2)SC1 96027520 VOJIQAARAAGPAA-VWLOTQADSA-N 453.007 6.274 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239305903 GEGJQTMGEAKWLA-VYLWARHZSA-N 476.532 5.289 0 50 JKAA CCc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 252006332 OUXDNPNAQFNSLK-UMFSSWHCSA-N 461.949 5.537 0 50 JKAA N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1CCc1nc2ccccc2[nH]1 252569132 WCCDQVHXQJHAAB-UHFFFAOYSA-N 480.391 5.254 0 50 JKAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@@H](c1cc3ccccc3nc1N(C)C)CC(=O)O2 253411270 OKKTUJMCFCHPJB-OAQYLSRUSA-N 476.532 5.824 0 50 JKAA biogenic CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 253499064 CNHACNVJEKRLHF-LJHFFNFASA-N 455.683 5.761 0 50 JKAA biogenic CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 253501142 CKDZWMVGDHGMFR-ZOEJXKMSSA-N 456.755 8.740 0 50 JKAA biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 253501677 QNCSSTYPDRITJP-JJELUQOQSA-N 491.760 8.648 0 50 JKAA biogenic COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc3ncccc3c2)cc1OC 263585541 JVTQXRAZPBJQKO-SFHVURJKSA-N 495.487 5.172 0 50 JKAA biogenic CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1nc(-n2cccc2)sc1CCc1ccccc1 263585756 MCGSDYVLVJDIDT-XZOQPEGZSA-N 462.663 5.056 0 50 JKAA biogenic CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O)[C@](C)(CO)[C@H]5[C@@H](O)C[C@@]43C)[C@H]2C1 1772820136 XRRLUGUSXUFEDF-GSFFJAJZSA-N 488.709 5.177 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(-c3nnc(NC(=O)[C@H]4C[C@@H]4c4cc(C)cc(C)c4)s3)o2)cc1 1857800412 ARXPGKYDACIGFS-RTWAWAEBSA-N 487.581 6.001 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 1875272742 ICOCGTPWMXZQSP-UHFFFAOYSA-N 480.590 5.355 0 50 JKAA O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1cccc(COc2cccc(Br)c2)c1 651164 SFRYVASIXWNJIO-UHFFFAOYSA-N 469.766 6.093 0 50 JKAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)c1C 672042 DVGOYZBJCNZRRT-ONNFQVAWSA-N 466.346 5.051 0 50 JKAA O=C(Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1)c1ccccc1F 717890 XBWIRUXRYYSRSE-UHFFFAOYSA-N 468.410 5.535 0 50 JKAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)ccc1OCc1ccccc1 1081985 FJVBERXDVCCIKD-VWLOTQADSA-N 464.562 5.026 0 50 JKAA COc1ccc(Cc2nnc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)s2)cc1OC 1131243 SVFHTNHXUIIMQV-HSZRJFAPSA-N 477.611 5.618 0 50 JKAA CC[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1C)C(=O)Nc1ccc(C(C)=O)cc1 1165390 KIEOMZMLPIVLHJ-HSZRJFAPSA-N 458.587 5.271 0 50 JKAA CCOc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1168018 LNRQBAHXVRJJLW-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1 1169877 ZUPPPSCTULOUJP-UHFFFAOYSA-N 462.493 5.102 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2-c2ccc(Cl)cc2)cc1 1476586 RVGHVKZAPZSZIX-UHFFFAOYSA-N 479.005 5.944 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc3ccccc3c2=O)cc1 1783726 FYYRQRYWWZORAI-UHFFFAOYSA-N 493.588 6.217 0 50 JKAA Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1-c1cc2ccccc2oc1=O 2083784 JIRJZVAEQNNHPW-UHFFFAOYSA-N 454.309 6.093 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccc(C)cc23)CC1 2111408 JEPJSNBUSITJSG-UHFFFAOYSA-N 479.624 6.305 0 50 JKAA O=C(Nc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1)C(c1ccccc1)c1ccccc1 2115037 XDCRCHGWUPFKLT-UHFFFAOYSA-N 496.610 7.228 0 50 JKAA O=C(c1c(Cl)c(Cl)nc(Cl)c1Cl)c1c(Cl)c(Cl)nc(Cl)c1Cl 2173351 PHRYYRJQXAAFCV-UHFFFAOYSA-N 459.758 6.935 0 50 JKAA Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc(Oc4ccccc4)cc3)c(=S)o2)c1 2597879 FZAAIXYVNCGULI-UHFFFAOYSA-N 474.582 6.892 0 50 JKAA CCOc1ccccc1-c1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c2ccccc2n1 2737984 XZMGUNDGSVHEHR-UHFFFAOYSA-N 479.580 5.466 0 50 JKAA CO[C@H](C(=O)N(c1nc(-c2ccccc2)c(C)s1)c1cccc(Cl)c1Cl)c1ccccc1 2839658 JFSSUNGNASNKJG-QHCPKHFHSA-N 483.420 7.478 0 50 JKAA CC(C)CNC(=O)c1cc(I)ccc1NC(=O)c1ccc(Cl)cc1Cl 2841367 IORWASQDBOCCEL-UHFFFAOYSA-N 491.156 5.236 0 50 JKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc(Cl)c2)cc1 8426610 ZGERWUJHOYIUBI-UNMCSNQZSA-N 474.185 6.998 0 50 JKAA Brc1cccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)c1 8603972 ZSALUKYTQZEOID-UHFFFAOYSA-N 474.318 5.048 0 50 JKAA Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)c(Cl)c1 9261361 XRTLXDJXRKEKHK-UHFFFAOYSA-N 476.216 5.651 0 50 JKAA CCC(=O)[C@@H]1CCCN(C(=O)c2cc(NC(=O)c3ccccc3)cc3ncn(C4CCCC4)c23)C1 11790381 UBUXUGVRASHADU-HXUWFJFHSA-N 472.589 5.235 0 50 JKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3cc(C)nc4ccc(C)cc34)C2)c1 11814205 GTAXKIBDLXJIDS-QHCPKHFHSA-N 450.586 5.945 0 50 JKAA CN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1 11841061 AOBCLRIKRFLQFV-MHZLTWQESA-N 478.036 5.096 0 50 JKAA COCCCN(Cc1cc2ccc(SC)cc2nc1-c1cccc(C)c1)C(=O)c1ccoc1 12219210 SFHFRZHHZSHAMM-UHFFFAOYSA-N 460.599 6.204 0 50 JKAA Cc1cc(Br)ccc1NC1=C2CCCC=C2N(c2ccc(Br)cc2C)C1=O 12445937 OSCWZXPJNXOGFF-UHFFFAOYSA-N 488.223 6.609 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc4nccc(-c5cccs5)n4n3)c2C(N)=O)C1 13644315 XVSAGOXMULEEOP-CYBMUJFWSA-N 479.631 5.022 0 50 JKAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1Cc1nc(-c2ccccc2)cs1 14990867 NZIWQTRUJRLAPU-FQEVSTJZSA-N 459.537 5.500 0 50 JKAA CCCCOc1ccc(-c2ccc(C(=O)N[C@H](N3CCCCC3)C(Cl)(Cl)Cl)cc2)cc1 15637122 FRMLATCZWSSECN-HSZRJFAPSA-N 483.867 6.445 0 50 JKAA O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1nc(CCc2ccccc2)n[nH]1 16400984 FUKDJYZJQBVODU-UHFFFAOYSA-N 456.116 5.004 0 50 JKAA C[C@]1(c2ccc(Br)cc2)Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 19880611 GCHNJUCRQBHDOX-FYYLOGMGSA-N 453.767 6.519 0 50 JKAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1[C@H]1C[C@H]1c1ccc(Cl)cc1 20214148 GNWTYLBWHSENOD-OALUTQOASA-N 461.418 5.284 0 50 JKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCC[C@@H]1c1ccc(F)cc1 21150851 PNTPZCBAHIPFJY-QGZVFWFLSA-N 460.456 5.593 0 50 JKAA Fc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1Br 25782659 SMYLXULKWYPZJS-IRLDBZIGSA-N 457.730 6.484 0 50 JKAA CC(C)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 100135962 HJFQCLUSKVFGHQ-UHFFFAOYSA-N 454.478 5.614 0 50 JKAA biogenic,in-vitro COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1 248145103 VSRBDMGVWXVRQL-LVXARBLLSA-N 480.948 5.617 0 50 JKAA O=S(=O)(Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1)c1ccccc1 263639854 MAHHNMRVIWRGNI-UHFFFAOYSA-N 451.857 5.474 0 50 JKAA Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccc(Br)cc3)C2)cc1 328599014 PTMVTNCCXFOGAS-QFIPXVFZSA-N 469.404 5.606 0 50 JKAA O=C(COc1ccc(Br)cc1)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1857799391 ZLRLPXQKTKGCIY-HXUWFJFHSA-N 483.793 5.911 0 50 JKAA O=C(NC1CCC(c2nc(COc3ccc(Cl)c(F)c3)no2)CC1)OCc1ccccc1 1875333893 OXLORGTVNXFBPU-UHFFFAOYSA-N 459.905 5.394 0 50 JKAA O=C(N[C@@H](C(=O)Nc1cccc(-c2ccc(O)nc2)c1)c1ccccc1)OCc1ccccc1 1875342594 ZHCFIVPEAVTTRQ-RUZDIDTESA-N 453.498 5.060 0 50 JKAA CCOC(=O)c1sc([S@](=O)Cc2ccccc2)c2c1C[C@H](c1ccc(OC)cc1)CC2=O 2080317983 QNCASOJPIKWSHP-HYHKQLJDSA-N 468.596 5.154 0 50 JKAA Cc1cc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2c2ccccc12 628528 KNJCQWKIAOGMHT-UHFFFAOYSA-N 451.766 5.882 0 50 JKAA CO[C@H](C(=O)Nc1cccc2c(NC(=O)[C@@H](OC)c3ccccc3)cccc12)c1ccccc1 973028 PPABTXXGRIUTBU-UIOOFZCWSA-N 454.526 5.492 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c3ccccc3n2)o1 998632 AVNAVWCVFUTDAT-UHFFFAOYSA-N 465.475 5.784 0 50 JKAA O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1122573 JUBQHZBZNMRFAY-SANMLTNESA-N 461.473 5.268 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)c1 1182687 ADVSJYUPDPJFQJ-UHFFFAOYSA-N 461.543 5.256 0 50 JKAA COc1ccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1 1836621 JNTQRXFBEXEIHN-UHFFFAOYSA-N 469.031 6.280 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc(C)c(CC)c3C(=O)OC)c3ccccc3n2)s1 2112220 YNAPEXCQHUSMKE-UHFFFAOYSA-N 464.612 6.497 0 50 JKAA Cc1nn(C)c(C)c1CN(C)C(=O)c1sc2c(Br)ccc(OC(F)F)c2c1Cl 2783702 PMTGHFJPFSWFNF-UHFFFAOYSA-N 492.773 5.541 0 50 JKAA CC(C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccc(-c2ccccc2)cc1 2814121 VSAMBUJPZUMQMO-MUUNZHRXSA-N 491.591 5.999 0 50 JKAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C(F)(F)F 2838151 DSDZIFBTANYQNR-UHFFFAOYSA-N 499.356 5.401 0 50 JKAA COc1ccc(-c2csc3ncnc(SCC(=O)Nc4nc(-c5ccccc5)ns4)c23)cc1 2845796 JMSQLELZRAWACR-UHFFFAOYSA-N 491.623 5.616 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nnc3scc(-c4ccc(C)cc4)n23)sc(C)c1C 2861347 TWIZBHMTHDXVAA-UHFFFAOYSA-N 486.644 5.352 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1C 2862203 HVFCTLHPTIEKOA-UHFFFAOYSA-N 453.361 6.295 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1c(Cl)cccc1Cl)Nc1ccc(Br)cc1-2 2874014 SBAJGFJJQIXVER-HNNXBMFYSA-N 470.179 5.833 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2cc(Cl)ccc2Cl)cc1 2890921 KODMDZOUGKEENW-UHFFFAOYSA-N 485.339 5.414 0 50 JKAA COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1Br 2934226 MYBCGGIPQGMHQK-UHFFFAOYSA-N 457.711 6.172 0 50 JKAA COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c(Br)cc1OC(C)=O 12379982 OSGOFLXJSHGENG-FDDCHVKYSA-N 499.386 5.687 0 50 JKAA CCN(CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccc(Cl)cc2Cl)nc2ccc(OC)cc12 12411608 OFUVJTUTXSSQIJ-PMXLPMHFSA-N 487.475 7.038 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(F)cc1)N2 12429167 KKBUWHSYCPUTBU-ZYVXDMRYSA-N 476.518 5.629 0 50 JKAA Cc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)[C@H]3CCOC(C)(C)C3)c(N(C)C)nc2c1 12572032 IFZSDQCUPWYOES-QHCPKHFHSA-N 477.624 5.525 0 50 JKAA O=C(Nc1ccccc1-c1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1)[C@@H]1C[C@@H]1c1ccccc1 13306850 FHVYEWSPLMHHGI-BIYDSLDMSA-N 472.588 6.838 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC3CCCCCC3)cnc2n1CC(C)C 14539076 WCQRQORGCXRNGN-UHFFFAOYSA-N 452.555 5.459 0 50 JKAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cccc3c(C)c(C)[nH]c23)cc1OCc1ccco1 14981782 WLLKRJOJRBJQMG-QFIPXVFZSA-N 488.584 5.787 0 50 JKAA COc1cccc(C[C@H](C2CCN(Cc3cccn3-c3ccccn3)CC2)N(C)C(=O)c2ccco2)c1 14996875 UWCRHDCWGYPDJG-HHHXNRCGSA-N 498.627 5.069 0 50 JKAA O=C(c1cccc(F)c1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 15002487 MOUDCIILJMOVNT-UHFFFAOYSA-N 458.508 5.824 0 50 JKAA CCOC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccc(CC)s2)nc2ccc(Cl)cc12 20212984 HJWCVQXQOQBSAJ-UHFFFAOYSA-N 485.030 6.978 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 33891861 ZNDKNEXFQBWQKO-YPNIWSFNSA-N 478.832 5.652 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3ccc(F)cc3)nnc2SCc2cccc(Cl)c2)c1 55310337 JRIVOSMQPFYFRQ-UHFFFAOYSA-N 483.012 5.993 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5ccc(F)cc5)CC4)cc3)sc2c1 55496535 HZTSBWDOMZMHQJ-UHFFFAOYSA-N 460.578 5.172 0 50 JKAA O=C(Cn1cnc2ccc(Cl)cc2c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229422942 HKTWDSAKXFVENU-NMXJZEHHSA-N 488.931 5.059 0 50 JKAA BrC1(Br)[C@]23CCC[C@]12[C@]12CCC[C@@]1(C3)C2(Br)Br 257357292 NDFBFCVNLYJJFG-NAKRPEOUSA-N 489.871 5.703 0 50 JKAA CN1C(c2ccccc2)=CC(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C=C1c1ccccc1 685944202 ACEYIOICKJOXLE-UHFFFAOYSA-N 469.652 7.759 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nc(Cc4ccccc4)ns3)c3cnn(C(C)C)c3n2)cc1 1776004897 QKONRQJHQADSSS-UHFFFAOYSA-N 468.586 5.682 0 50 JKAA COc1cccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1 1875302442 QSKZUWPBTKZDQA-XMMPIXPASA-N 462.421 5.200 0 50 JKAA CC(C)c1nc(N2C[C@H]3CC[C@H]2[C@H](NC(=O)[C@H]2CCCCC24CCC4)C3)cc(C(C)(C)C)n1 1875336262 BCXVDEZXXHAPBO-CBPXPLCBSA-N 452.687 5.732 0 50 JKAA CC(C)(C)[C@@H]1CCCC[C@H]1CNS(=O)(=O)c1ccc(Br)cc1C(F)(F)F 1875343669 QJVFXVNUOWTJSR-GXTWGEPZSA-N 456.368 5.599 0 50 JKAA CO[C@@H](c1nc([C@@H]2CCCn3cc(C(F)(F)F)nc32)n(-c2cc(F)cc(Cl)c2)n1)C1CC1 1875348594 WIDGQHMYCMXLSS-NVXWUHKLSA-N 469.870 5.298 0 50 JKAA COc1ccc(-c2cc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3Cl)ncn2)cc1 1875356954 TXSUPQLOPGTRPS-UHFFFAOYSA-N 454.914 5.405 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)[C@H](c1ccccn1)N(C(=O)c1ccccc1)C1CCCCC1 2325826692 JTMYBZCVJNRGOP-DEOSSOPVSA-N 481.518 6.255 0 50 JKAA Cc1cc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)c(Cl)cc1Cl 2325854204 RXLJQKILYXAVPM-UHFFFAOYSA-N 493.243 6.271 0 50 JKAA COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4Br)coc3c2)cc1 940261 AAFBDJXSSWFSMK-UHFFFAOYSA-N 467.271 5.576 0 50 JKAA biogenic C[C@H](NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2)c1ccccc1 999520 DKNGMEDSYHMMPF-IXDGSTSKSA-N 493.327 5.797 0 50 JKAA Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccccc1 1054604 XHBPZVYTBOVWEN-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4c[nH]c5ccccc45)cc3N2)cc1 1069889 VJWIMISZHHZTTG-UNMCSNQZSA-N 483.494 5.006 0 50 JKAA CCOC(=O)c1c(C)oc2cc(Br)c(O[C@H](C(=O)OCC)c3ccccc3)cc12 1155988 DVDGEAVPECVRKE-FQEVSTJZSA-N 461.308 5.364 0 50 JKAA biogenic CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c(C(=O)OCC)c1C 1199892 YVCHOUSGUAQMKA-UHFFFAOYSA-N 492.553 5.779 0 50 JKAA O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)Nc1cccc(C(F)(F)F)c1 1800971 UWCOZWLRWRXFRF-UHFFFAOYSA-N 475.970 6.233 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(C)c(C)c4)c(C)s3)c3ccccc3n2)cc1C 2735802 BFXBPDDLAQZVDY-UHFFFAOYSA-N 477.633 7.820 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C(=O)OC(C)C)c1C 2742015 IOCVWXDAXMMSGP-UHFFFAOYSA-N 458.624 5.654 0 50 JKAA COc1cccc(-n2c(S)nnc2-c2ccc(OC)c(COc3ccc(Br)cc3)c2)c1 2792301 VEURPUPDNZARSJ-UHFFFAOYSA-N 498.402 5.582 0 50 JKAA O=C(CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1ccc(-c2ccccc2)cc1 2836850 UIIBCLVGPYISOA-BYVQZYKMSA-N 499.566 5.541 0 50 JKAA Cc1sc(N(C(=O)Cc2ccccc2)c2ccc(Br)cc2)nc1-c1ccccc1 2839789 ZPBPFYVDPXKXBL-UHFFFAOYSA-N 463.400 6.788 0 50 JKAA COc1ccc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1Br 2861439 FIOAMNGNIFAWCC-UHFFFAOYSA-N 453.365 5.393 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2cc(Cl)ccc2Cl)cc1 2886093 MOAGXHWIKMKOCC-UHFFFAOYSA-N 489.490 5.145 0 50 JKAA COC(=O)c1ccccc1NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CC[C@@H](C(C)(C)C)C2 2991109 PMNJTVXPBAZBIM-QGZVFWFLSA-N 491.613 5.585 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccc(C)c(C)c3n2)cc1 6283974 XMPIBRDCLBHRFR-UHFFFAOYSA-N 467.588 6.183 0 50 JKAA COc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3F)s2)cc1 9076290 KHCAWHKYQOZNSM-UHFFFAOYSA-N 466.563 6.289 0 50 JKAA COc1cccc(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1 12037993 DSCHPUFRHORVHI-VWLOTQADSA-N 467.009 5.537 0 50 JKAA COc1ccc(CN(CC[C@@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)C(C)=O)cc1OC 12382770 HVMBSDZRONVHDH-SANMLTNESA-N 491.628 6.070 0 50 JKAA biogenic CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc3c(Br)cccc23)CC1 12854944 DBSWFVZGIIXZEP-UHFFFAOYSA-N 472.814 5.650 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3ccccc3)cnc2n1Cc1ccccc1 14531298 BMWCBSKZKAVKCP-UHFFFAOYSA-N 491.551 5.131 0 50 JKAA COc1ccc(OC)c(CC(=O)N(Cc2cc3ccc(Cl)cc3nc2N2CCCC2)C2CC2)c1 14960710 OEMSONUTEGTOSU-UHFFFAOYSA-N 480.008 5.239 0 50 JKAA COc1cc(OC)c(OC)cc1CNc1nc(C)c(-c2ccn(Cc3cccc(F)c3)n2)s1 14986919 KLJJGEUCHBZMNJ-UHFFFAOYSA-N 468.554 5.140 0 50 JKAA COc1cccc(C[C@@H](C2CCN(Cc3ccc(F)c(OC)c3)CC2)N(C)C(=O)c2ccco2)c1 15001507 OOPKDMCRNCIXME-VWLOTQADSA-N 480.580 5.031 0 50 JKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 17917431 UJVIAMHWTNAOBG-JQBYJRRVSA-N 453.847 5.755 0 50 JKAA COc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(Cc1ccco1)C2 19732416 BBGFYNWZVPOQLW-UHFFFAOYSA-N 460.530 5.224 0 50 JKAA Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC(C)C)cc1 19913016 RAIAPHLCZGMPFE-FYJGNVAPSA-N 457.357 5.857 0 50 JKAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(C)cc3)ncn2c1C(=O)c1ccc(Cl)cc1Cl 25584415 LISAISSMWKZIQE-UHFFFAOYSA-N 497.334 5.421 0 50 JKAA c1csc(-c2ccc(N(c3ccc(-c4cccs4)cc3)c3ccc(-c4cccs4)cc3)cc2)c1 34528949 DXPFPUHRRPAXAO-UHFFFAOYSA-N 491.706 10.342 0 50 JKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CC(O)(C(F)(F)F)C(F)(F)F 95680471 OHKBOEWLASAFLW-YHVBFONYSA-N 484.521 5.533 0 50 JKAA in-vitro Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(Cl)c(Cl)c1)O2 100726717 RDVOSQKPCIZGAP-UNMCSNQZSA-N 464.179 7.543 0 50 JKAA CC[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 169619772 NFICASCWFLKFEJ-SKDZVZGDSA-N 475.342 6.255 0 50 JKAA BrC1(Br)[C@@H]2C[C@]34CCC[C@]3(C[C@H]21)C4(Br)Br 254472631 SHUNOWAARWMKLM-FNCVBFRFSA-N 463.833 5.169 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3c(F)cccc3Cl)C2=C1O 409415490 LSJOQIQDAREMIW-QHCPKHFHSA-N 465.956 6.330 0 50 JKAA CC(=O)O[C@@H]1C=C2CC[C@@H]3[C@@H]4CC[C@](OC(C)=O)([C@@H](C)OC(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 1772492815 GPFQIFZERGQIHH-UIXUNPIDSA-N 460.611 5.134 0 50 JKAA COc1ccc(C(=O)NCc2ccc(CNC(=O)c3ccc(-c4ccccc4)cc3)cc2F)c(OC)c1 1875303506 AZZAJDVUTVJVLC-UHFFFAOYSA-N 498.554 5.370 0 50 JKAA Cc1ccc(C)c(CN2C(=O)[C@](O)(c3c[nH]c4ccccc34)c3cc(Br)ccc32)c1 1108689 YHMLAFKTJBITGT-RUZDIDTESA-N 461.359 5.330 0 50 JKAA O=C(Nc1ccc(F)c(F)c1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 1120608 FKBPJIRADGQSMO-UHFFFAOYSA-N 478.520 5.613 0 50 JKAA Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(Br)cc4)n12)CCCC3 1128792 SMZMNGKUCUPHSO-UHFFFAOYSA-N 488.436 5.020 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccc(F)cc1 1180923 CILLXWNLCNVBDB-WQRHYEAKSA-N 480.355 5.622 0 50 JKAA CCn1c(SCCc2ccccc2)nnc1-c1nnc(SCCc2ccccc2)n1CC 1480424 YWHYKMJCNMMMRJ-UHFFFAOYSA-N 464.664 5.246 0 50 JKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nc(C)cc(C)n1 1810115 RZTQGDILHHHAKB-UHFFFAOYSA-N 475.686 5.996 0 50 JKAA Cc1cc(C)c(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)c(Cl)c1 2264787 IWCRFKPGCYXSBS-UHFFFAOYSA-N 470.472 6.485 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCC(O)(c4ccc(Br)cc4)CC3)ccc21 2499315 REEGFIBKCLNVNL-UHFFFAOYSA-N 463.419 6.061 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)sc(C)c1C 2734070 UQKCDKKMZVZKLX-UHFFFAOYSA-N 450.947 6.272 0 50 JKAA NC(=O)c1c(NC(=O)c2sc3cc(OC(F)F)ccc3c2Cl)sc2c1CCCC2 2790032 ICRCETJOUSRDOS-UHFFFAOYSA-N 456.923 5.448 0 50 JKAA COC(=O)c1sc2cc(NC(=S)Nc3c(C(C)C)cccc3C(C)C)ccc2c1Cl 2856771 CUJXAKRQYBGNSU-UHFFFAOYSA-N 461.052 7.397 0 50 JKAA CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCc1ccc(C(=O)OC(C)C)cc1 2862365 HZAAFOQWEQVVGS-UHFFFAOYSA-N 455.514 5.399 0 50 JKAA O=C(Oc1ccc(OC(=O)c2ccc(Cl)cc2)c(Br)c1)c1ccc(Cl)cc1 2903252 NVEDYLWSBGFSFG-UHFFFAOYSA-N 466.114 6.194 0 50 JKAA O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cc(I)ccc1Cl 2978700 APDSWTOWSJWMKL-UHFFFAOYSA-N 475.157 5.841 0 50 JKAA CCS(=O)(=O)C(=C(Nc1cccc2ccccc12)Nc1cccc2ccccc12)S(=O)(=O)CC 3001522 WGDLQUXHBDFMFR-UHFFFAOYSA-N 494.638 5.513 0 50 JKAA Nc1c(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)sc2nc3c(cc12)N1CCC3CC1 8748512 IVBUXNVHQXMEKW-UHFFFAOYSA-N 452.889 5.500 0 50 JKAA Cc1ccc(NC(=S)NCCCN(C(=S)Nc2ccc(C)c(C)c2)C2CCCCC2)cc1C 8892147 QMHNYITURKOLLG-UHFFFAOYSA-N 482.763 6.628 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(C(=O)Cc1cccs1)CC2 12190881 OZCSUNBTJJLIFR-AREMUKBSSA-N 472.654 5.258 0 50 JKAA COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C4CCCCC4)c3n2)cc1 13470841 ZUZXYJOSNSTJMU-UHFFFAOYSA-N 472.593 5.573 0 50 JKAA O=C(NCCc1ccccc1F)c1cc2cc(C3(O)CCN(Cc4ccsc4)CC3)ccc2o1 14985747 NAMXIRPWHODCRD-UHFFFAOYSA-N 478.589 5.090 0 50 JKAA Fc1cccc(Cl)c1Cn1cc(Cl)c(NC(=S)Nc2cccc(Cl)c2Cl)n1 16346810 AXHKXPBIFBAWBV-UHFFFAOYSA-N 464.180 6.493 0 50 JKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccncc2)nc2c(Cl)cccc12 16392080 FDFXIOAOYDKDRK-UHFFFAOYSA-N 485.950 6.203 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)c2c1 20407655 ZXJIUQRHBHLTOI-UHFFFAOYSA-N 457.577 7.065 0 50 JKAA COc1ccc(OC)c([C@@H]2C[C@](O)(c3ccccc3OC)[C@@H](C)[C@@H](c3cc(OC)ccc3OC)N2)c1 22215426 QJHGSBGTDQYCNJ-CWRXBRHGSA-N 493.600 5.029 0 50 JKAA COc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)c1OC 25582423 ARUPKOGSKKPBID-YKSBVNFPSA-N 455.341 6.253 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)cc2)cc1 101896443 ZCCPXILFUUJZEK-JZKJUIAGSA-N 466.537 5.575 0 50 JKAA CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(Cc3ccccc3)C[C@H]12 230156974 MIEOGAKZEZQIJG-YTMVLYRLSA-N 485.031 5.304 0 50 JKAA biogenic CC(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 245310115 HXYQOQWNORDOMZ-GSTLAZBSSA-N 482.967 5.211 0 50 JKAA CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c1cccnc1)[C@@]21C(=O)Nc2ccccc21 245312268 SIIKHIDEESCFAH-XZSHTLEFSA-N 491.591 5.060 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1OC 248121177 BBYARQBXLFIVMA-YKSBVNFPSA-N 483.337 5.848 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(OC)ccc2OC)cc1Cl 248381332 STXZBHYXNXAKGU-NVQXNPDNSA-N 464.949 5.998 0 50 JKAA c1ccc2c(c1)-c1ccccc1[C@H]1[C@@H]2[C@H](c2ccc3ccccc3c2)[C@H]1c1ccc2ccccc2c1 252428138 QYLYTMLNMITGTH-ACYSOYCRSA-N 458.604 9.422 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](C(F)(F)F)C3)c12 1875318527 QVGGZQUCMLTMLZ-CQSZACIVSA-N 457.374 5.632 0 50 JKAA Cc1cccn2cc(-c3nc(-c4ccnc(-n5cncn5)c4)nn3C3[C@H](C)CCC[C@H]3C)cc12 1875347176 JSNSRSXCSZVOKZ-RTBURBONSA-N 452.566 5.146 0 50 JKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc2c3c(cccc13)CC2 989843 CSTXRXOCVAPANB-LJAQVGFWSA-N 467.952 5.599 0 50 JKAA O=C(CCc1ccccc1)Nc1ccc(Cc2ccc(NC(=O)CCc3ccccc3)c(O)c2)cc1O 1125440 GZUGCWPHFHKYML-UHFFFAOYSA-N 494.591 5.831 0 50 JKAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 1157873 AOMPIYSODNRNQC-ZQFKLAOWSA-N 458.355 5.410 0 50 JKAA COc1ccccc1C(=O)Nc1ccc(Oc2ncnc3sc(-c4ccccc4)cc23)cc1 1801766 FHIGHSFOQIEMDV-UHFFFAOYSA-N 453.523 6.412 0 50 JKAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1 2092960 NTKAKIHTJAINNS-UHFFFAOYSA-N 474.900 5.381 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1Cn1nnc2ccccc21 2281846 WNEVJJCICRJHTL-MHZLTWQESA-N 495.970 5.913 0 50 JKAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 2835547 CYUASLYEYUWLII-UHFFFAOYSA-N 465.406 5.555 0 50 JKAA CN(c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 2871143 XBRQZPNHULWWAD-UHFFFAOYSA-N 450.947 5.571 0 50 JKAA O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(I)c1 2881425 AHTZPRJAOGXQJU-UHFFFAOYSA-N 454.267 5.029 0 50 JKAA C[C@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1 2961026 HOJOBMVTOACOQD-INIZCTEOSA-N 463.386 5.066 0 50 JKAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCSc1ccccc1 2982769 HSCQWDVZTNTJTL-UHFFFAOYSA-N 495.453 5.097 0 50 JKAA Cc1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)nc1 8845969 KIEMNOXFSZTTHH-FQEVSTJZSA-N 465.278 5.148 0 50 JKAA COc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2cccc(C)c2)cc1 9110177 YJDGWLXCAVTTKZ-UHFFFAOYSA-N 455.561 7.443 0 50 JKAA CCN(Cc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(C2CCCCCC2)C3=O)CC1 11838436 UFVCMZCMFKXKOC-UHFFFAOYSA-N 487.644 5.271 0 50 JKAA Cc1ccc(-c2cc3c(c(OCCc4scnc4C)c2)OCCN(C(=O)C2CCCCC2)C3)s1 11911082 ZTNPPTIHKQBHJE-UHFFFAOYSA-N 496.698 6.411 0 50 JKAA Cc1ncc2c(c1CNC(=O)c1cc3ccccc3[nH]1)CCN(C(=O)c1ccc(-c3ccco3)cc1)C2 12048515 MDQCAQNECSJAGC-UHFFFAOYSA-N 490.563 5.260 0 50 JKAA COc1ccc(CSc2nnc([C@H](Cc3ccccc3)NC(=O)C3CCCCC3)n2C)cc1 12329714 FICFPUZFIOWUKO-QHCPKHFHSA-N 464.635 5.096 0 50 JKAA CSc1ccc2cc(CNC[C@@H]3COCCO3)c(OCc3cccc(C(F)(F)F)c3)nc2c1 15009215 JAPAXWDRWIOKFQ-HXUWFJFHSA-N 478.536 5.060 0 50 JKAA c1ccc(S[C@@H]([C@H](Sc2ccccc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1 15771364 AIXMXMZBAGYTIW-UIOOFZCWSA-N 480.622 6.458 0 50 JKAA OC(c1ccccc1)(c1ccccc1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 16115887 NKKRYKSYWIPFJC-UHFFFAOYSA-N 459.376 6.676 0 50 JKAA COc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1OC 16346532 SBEQUTOVCOFJKL-UHFFFAOYSA-N 496.372 5.455 0 50 JKAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCCC2 18196203 QNTPUZLGQSNZMQ-DEOSSOPVSA-N 490.669 6.360 0 50 JKAA CC1=C(C(=O)OC(C)C)C(c2ccc(-c3cccc(Cl)c3Cl)o2)C(C(=O)OC(C)C)=C(C)N1 19708115 KDKSSCRKWYXEED-UHFFFAOYSA-N 492.399 6.391 0 50 JKAA CC1(C)CC[C@@]2(C(=O)O)[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 31351476 FABOBEOYNMHSHB-UAWZMHPWSA-N 488.709 5.177 0 50 JKAA biogenic,in-vitro CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1c[nH]c2ccc(O)cc12 64858537 RYPAMQYLBIIZHL-JLNKQSITSA-N 460.662 7.454 0 50 JKAA in-vitro COc1cccc(C2=NN3[C@H](c4ccc(OC)cc4OC)Oc4ccc(Cl)cc4[C@H]3C2)c1 100739048 YUEGJOSXKWCRCE-RDGATRHJSA-N 450.922 5.608 0 50 JKAA CCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3ccc(OCCC)cc3)C(=O)[C@@H]2ON1c1ccccc1 226987047 VEZFHJVGNZZXTO-JNSABCDYSA-N 450.579 5.370 0 50 JKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC(C)=O)ccc5[C@@H]4CC[C@]3(C)[C@@H]2OC(C)=O)cc1 245253995 XTWNDBCQIVBUMG-CFCOWUSLSA-N 474.597 6.102 0 50 JKAA COC(=O)O[C@@H]1CC[C@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1 257347736 SATADCCDWJFFDF-SQGZKXKRSA-N 489.697 7.784 0 50 JKAA CCOC(=O)c1sc(CSc2ncc(C(F)(F)F)cc2Cl)nc1C(F)(F)F 261494928 URNUJFRFRCINCN-UHFFFAOYSA-N 450.813 5.698 0 50 JKAA COc1cc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)ccc1O 263622441 YYYNXPWXUTUFAG-JXFKEZNVSA-N 494.540 5.029 0 50 JKAA biogenic COc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(NC(=O)c3ccccc3)s2)cc1F 1857800727 KTLWCBGNZHPFFO-UHFFFAOYSA-N 471.517 5.458 0 50 JKAA Cc1nc(N(C)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@@H]4C3)C2)c2c(C)c(C)sc2n1 1875336744 LULJKZVIEZSCNI-DXBBTUNJSA-N 454.684 5.650 0 50 JKAA CC(C)CC(CC(C)C)C(=O)N1CCCC[C@@H]1CCN=c1cc(C(C)(C)C)nc(Cl)[nH]1 1875337848 HIEVMALFAAXPRG-HXUWFJFHSA-N 451.099 5.741 0 50 JKAA Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Br)cc2)N3)cc1 648141 FNWZNKQZOLIJAB-AEFFLSMTSA-N 479.300 5.867 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865837 ZDOSRTHLIRPRBD-UKRRQHHQSA-N 499.356 5.340 0 50 JKAA COc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(C)c(C)c1 1112433 UZNQGLOJCSCPLN-UHFFFAOYSA-N 479.627 5.420 0 50 JKAA O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 1196060 LUWGIZCOBQIIJP-UHFFFAOYSA-N 489.622 5.514 0 50 JKAA aggregator CCc1cccc(CC)c1NC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 1778994 AFONVDOWPBJELO-UHFFFAOYSA-N 477.944 6.381 0 50 JKAA O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1cc(-c2ccccc2)nc2ccccc12 1795909 NVRWPMSYDJRHND-UHFFFAOYSA-N 456.958 6.250 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c2ccccc2)cc1C 2079704 AJNXEFMGRQEJKC-MUUNZHRXSA-N 488.543 6.801 0 50 JKAA Brc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccccc2)cc1 2544555 LDFZFBJHBUZOEV-UHFFFAOYSA-N 472.411 7.142 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2729677 FOAZCUSTBQTGMH-UHFFFAOYSA-N 467.750 6.579 0 50 JKAA CCCC(=O)N(c1nc(-c2ccc(OC)cc2)c(CC)s1)c1ccccc1Br 2838815 UOYPUFDQUWAQJW-UHFFFAOYSA-N 459.409 6.608 0 50 JKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(I)cc1C(F)(F)F 2850770 BNNUSPHWVUNANP-UHFFFAOYSA-N 471.669 5.694 0 50 JKAA CCCOc1c(Cl)cc(C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1Cl 2871871 DKCIJGJHSAJRJR-UHFFFAOYSA-N 472.394 6.317 0 50 JKAA O[C@@H](CNCc1ccco1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 8670963 BSYTXNNGKZNYPB-HNNXBMFYSA-N 478.184 5.063 0 50 JKAA aggregator O=C(Nc1ccc2ccccc2c1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1Br 8829691 SEFHKUAYHWQAGB-UHFFFAOYSA-N 450.380 5.976 0 50 JKAA CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)Nc2cc(C)ccc2C)c1C 8926478 UFTNTWNSHNSKTO-UHFFFAOYSA-N 485.005 5.937 0 50 JKAA Cc1nc(NCc2c[nH]nc2-c2ccc(Cl)cc2)sc1-c1ccn(C[C@@H]2CCCCO2)n1 11785241 UOKIMJYCVQYBDG-IBGZPJMESA-N 469.014 5.540 0 50 JKAA O=C(c1ccco1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3ncccc3c2)CC1 11790443 YBIJDXOHXFTVSE-GDLZYMKVSA-N 479.624 5.956 0 50 JKAA COc1ccc(Cl)cc1-c1cc(C(=O)N2CCC(c3ccccc3)CC2)cc(-n2cnnn2)c1 12034914 WJTBVHRJLJAEJI-UHFFFAOYSA-N 473.964 5.011 0 50 JKAA C[C@@H](CN1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1)c1ccccc1 12135252 BGWSLEOHIYNAMM-QABMSTFYSA-N 467.657 5.813 0 50 JKAA CN(Cc1ccc(OC2CCN(C(=O)c3ccoc3)CC2)cc1)Cc1ccc2ncccc2c1 12219303 JOFKHSMYVHKSBZ-UHFFFAOYSA-N 455.558 5.143 0 50 JKAA Cc1ccc(C(=O)N(CCN(C)C)Cc2cc3ccc(F)cc3nc2-c2ccccc2C)cc1 14982362 INDMZZSZVQYNON-UHFFFAOYSA-N 455.577 5.862 0 50 JKAA CN(Cc1cccc(OC2CCN(C(=O)C3CCCCC3)CC2)c1)Cc1nnc(-c2ccccc2)o1 14990537 WUOQWXADVCPTAM-UHFFFAOYSA-N 488.632 5.319 0 50 JKAA CCN(CC)CCn1c(=N)n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc21 15773670 OWVWGIWAOMVYHR-UHFFFAOYSA-N 478.681 5.448 0 50 JKAA CCn1cc(-c2cc(C(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c3ccccc3n2)cn1 20614043 PFXJPAQHHVPGJK-UHFFFAOYSA-N 493.533 5.095 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccc(Cl)c2)cc1 25576524 QXIWDZXAPXEWQI-FYYLOGMGSA-N 459.760 6.898 0 50 JKAA CC(=O)n1cc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)c2ccccc21 25583557 FIMPMTZYAFHUGR-AOYPEHQESA-N 494.353 6.990 0 50 JKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(OC)cc3O)cs2)cc1 45068092 DVDWHVAXQBGGCD-NRFANRHFSA-N 463.584 5.950 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(Cl)c2)C(=O)N1c1ccc(Cl)c(Cl)c1 138603383 QWXNRGCHBHSMDQ-PCCBWWKXSA-N 473.743 5.698 0 50 JKAA COC(=O)Oc1cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)cc1C(C)(C)C 202644360 BGYWKTZGOHFARN-UHFFFAOYSA-N 450.535 5.521 0 50 JKAA O=C(Nc1cccc2ccccc12)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12 229950507 IYOLBWZBSSAWQE-CFXNPWLASA-N 479.573 5.023 0 50 JKAA Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](c3cccc(Cl)c3)N(c3ccccc3)O[C@H]2C1=O 229997827 DARZNMVGTHKPQI-BHDDXSALSA-N 453.325 5.353 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]5[C@]6(C)CCC[C@](C)(C(=O)O)[C@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)cc1 239433573 YAHGOSRWKWIBRM-MVWJFUNNSA-N 489.656 6.010 0 50 JKAA O=S1(=O)NC(CN[C@@H](c2ccc(Cl)cc2)c2cccc(-c3ccccc3)c2)=Nc2ccccc21 2325822412 WJMPSDMHWUUEKW-MHZLTWQESA-N 488.012 5.708 0 50 JKAA C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)[C@H](C)c1ccccc1 2325861928 CXRQBECVTVIIFD-LEWJYISDSA-N 461.569 5.464 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)[C@@H]1CCCC[C@H]1C 2325862237 NRVFXMAJRZDXBI-OHUGHZGNSA-N 453.590 5.486 0 50 JKAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)cc12 999918 RGEKUKWHKWVOMT-UHFFFAOYSA-N 467.569 5.031 0 50 JKAA CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 1128369 URECVAKCQOVBAK-WZONZLPQSA-N 454.617 5.236 0 50 JKAA Cc1ccc(NC(=O)CCSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1 1131153 XRQQAKFAVCXYCV-UHFFFAOYSA-N 461.612 5.365 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccncc3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 1171392 ATXGUMHIXVOTAB-KRWDZBQOSA-N 463.603 5.807 0 50 JKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c2ccccc2)cc1C 2079705 AJNXEFMGRQEJKC-NDEPHWFRSA-N 488.543 6.801 0 50 JKAA COC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@H](c1ccccc1)C2 2104976 OIUCMVTUKHTFHL-HNNXBMFYSA-N 482.026 6.928 0 50 JKAA C[C@@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccccc1 2283086 SACYGJLGXQUKPL-ZVSYKFGMSA-N 472.972 5.177 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3ccc(C)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2506949 LCCCCCQFLMQJPK-UHFFFAOYSA-N 476.623 5.618 0 50 JKAA O=C(N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)OCC1c2ccccc2-c2ccccc21 2567629 PENQOTJCVODUQU-NDEPHWFRSA-N 463.533 5.810 0 50 JKAA in-vitro Clc1cccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)cc2)c1 2804581 JBZCHGBMGLZQFK-UHFFFAOYSA-N 452.905 5.363 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3ccc(F)cc3)n2)sc2c1CC[C@H](CC)C2 2806908 QGNMZUDJXMZPLN-HNNXBMFYSA-N 499.633 5.767 0 50 JKAA CCCc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)cc1 2868172 PANXRLMEPWKGBZ-UHFFFAOYSA-N 476.580 5.904 0 50 JKAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)c1 2868911 SQKQAQQVNHLWQG-UHFFFAOYSA-N 452.561 5.120 0 50 JKAA O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(-c2cccc(Cl)c2)o1 2971925 OULOOJGVTXISTH-UHFFFAOYSA-N 485.754 7.411 0 50 JKAA COc1ccccc1NC(=O)CSCc1cccc(CSCC(=O)Nc2ccccc2OC)c1 8439437 RWURWEVBMRDAIQ-UHFFFAOYSA-N 496.654 5.448 0 50 JKAA CC(C)Oc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)cc1 8455396 QPKKHOUOHYCQBT-DEOSSOPVSA-N 475.442 5.110 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 8902173 AORYWRBBSWNWFS-UHFFFAOYSA-N 482.024 5.440 0 50 JKAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 9287816 DBBPQMWXSBYRKK-OAHLLOKOSA-N 452.894 5.005 0 50 JKAA COc1ccc(CN2CCC(n3c(Cc4ccc(F)cc4)nc4cccnc43)CC2)c(OC)c1OC 12152224 ZHHMBBAPEPPGNG-UHFFFAOYSA-N 490.579 5.024 0 50 JKAA COc1ccccc1CCC(=O)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12244615 HTSFCXMKSHLHQD-RUZDIDTESA-N 479.642 5.519 0 50 JKAA CN(C)S(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccccc2)C2CCCCC2)c(Cl)cc1Cl 12413976 LQWOGZBFRJRFCQ-IBGZPJMESA-N 483.461 5.338 0 50 JKAA COc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c(OC)c1C 12457137 CCZBHJJOWCGRBJ-HSZRJFAPSA-N 496.677 5.015 0 50 JKAA Cc1ccc(-c2nc(-c3ccc(I)cc3)[nH]c2-c2ccc(C)cc2)cc1 13284645 IKWJYWIQTXQXBL-UHFFFAOYSA-N 450.323 6.632 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)no2)CC1 14968130 CHTKTXOSPCMORI-HHHXNRCGSA-N 497.595 5.479 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc(Br)cc3)=NN1C1(CCCCC1)O2 25558679 FQRPLRFJHXPYKS-LJQANCHMSA-N 466.206 6.960 0 50 JKAA COc1cc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)cc(OC)c1OC 25582819 SOYOSLDVAPNUTJ-UZUQRXQVSA-N 456.951 5.670 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 85648458 OXVUXGFZHDKYLS-KZODQMPLSA-N 488.709 5.175 0 50 JKAA biogenic,in-vitro C[C@H](C(=O)N1c2ccccc2[C@](C)(c2ccc(Cl)cc2)CC1(C)C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 110558538 APBYKXACVQBIKS-NJLWGOOKSA-N 493.047 5.725 0 50 JKAA CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2C[C@H](C)C[C@@H](C)C2)[C@@H]1c1ccccc1 169708802 KOIUJMIYGWCUPH-GGUMNFRJSA-N 478.687 5.719 0 50 JKAA Cc1cccc(CN2CCC(NC(=O)COc3ccc(C4SCCCS4)cc3)CC2)c1 170623122 FHQVATRJUYHORY-UHFFFAOYSA-N 456.677 5.023 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccccc2Cl)cc1 248175697 ABRBIDKYZXPUQW-GMAHTHKFSA-N 459.760 6.898 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]23C)O1 253499795 NNRLQJLRICHBII-IKWMNVNASA-N 499.736 6.412 0 50 JKAA biogenic CC(C)c1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)cc1 254403058 SBDJBSCAMUHVMW-DVECYGJZSA-N 490.596 6.438 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(N(C)C)cc1 263621506 UBPSAZCRGIFMOO-PJBHYJOFSA-N 482.527 7.179 0 50 JKAA C[C@H](C(=O)O)N(Cc1c(F)cccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21 380903409 VUEKRTLWPULBNP-OAHLLOKOSA-N 453.897 5.703 0 50 JKAA COc1ccc([C@H](NC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)C(C)C)cc1OC 886025703 VUKYGCWKRDSUIU-DHMBBJFDSA-N 467.654 5.006 0 50 JKAA Clc1ccc(Oc2cccc(-c3noc(-c4cncc(-c5ccc(Cl)cc5)c4)n3)n2)cc1 1875352552 LEMGWKUWISZFGU-UHFFFAOYSA-N 461.308 6.960 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1cccc3[nH]c4ccccc4c13)CC2 2325862495 WFOQNENLCILELA-MUUNZHRXSA-N 454.595 6.548 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C(C)(C)C)C2 643987 BZRTWOMAOGEDFX-OAHLLOKOSA-N 452.576 6.005 0 50 JKAA CCC(=O)N(CC[C@@H](c1ccccc1OC)[C@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 856794 MAWILFLLCURRME-LADGPHEKSA-N 453.623 5.822 0 50 JKAA biogenic O=C(CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)Nc1cccc(Br)c1 977634 NRSRHLOTLHRHGX-UHFFFAOYSA-N 483.366 5.567 0 50 JKAA CN(c1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1)S(=O)(=O)c1ccccc1 1121752 NINDFTBABMPJJN-UHFFFAOYSA-N 474.607 5.915 0 50 JKAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cc(Br)ccc2OCc2ccccc2)NC(=O)N1 1126997 MPWRPNCBEUNSSQ-QHCPKHFHSA-N 492.373 5.295 0 50 JKAA COc1ccc(CSc2nc3nc4c(cc3c(=O)n2-c2cccc(C)c2)COC(C)(C)C4)cc1 1131367 UREJLAZEKZPSIA-UHFFFAOYSA-N 473.598 5.241 0 50 JKAA Cc1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)nc1-c1ccccc1 1133286 RAEFSSWWCCJOJM-UHFFFAOYSA-N 477.398 6.206 0 50 JKAA Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1 1542894 ZCJYUTQZBAIHBS-XMMPIXPASA-N 455.410 7.299 0 50 JKAA biogenic,in-man O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(Nc2ccccc2)cc1 2166055 VIQVQXRDDMLFQJ-UHFFFAOYSA-N 470.139 6.994 0 50 JKAA CCOc1ccc(-n2c(SCc3cccc(C)c3)nc3sc4c(c3c2=O)CCCC4)cc1 2508622 ILCKCUUNQFBPPM-UHFFFAOYSA-N 462.640 6.325 0 50 JKAA CCCc1ccc(-c2c(C)sc(NC(=O)c3cccc(Cl)c3Cl)c2C(=O)OC)cc1 2749568 OORSRNHJUXQILY-UHFFFAOYSA-N 462.398 7.022 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)NC(=S)NCc3ccccc3)c3ccccc3n2)c1 2783157 CTDBOWHEQFHHOC-UHFFFAOYSA-N 469.610 5.741 0 50 JKAA O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1cccc(-c2cc3ccccc3oc2=O)c1 2861510 YIDYPNBPMBPCNI-UHFFFAOYSA-N 466.518 6.026 0 50 JKAA O=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1cc(Br)ccc1Cl 2865924 GAZCVJRTZBCVMQ-UHFFFAOYSA-N 457.780 6.309 0 50 JKAA CC(=O)Nc1ccc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccc(C)cc23)cc1 2867697 IKGZRZKNLZUCLS-UHFFFAOYSA-N 474.358 6.183 0 50 JKAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2C)c1 2870496 BWWPVIRXNOWQSI-UHFFFAOYSA-N 470.594 6.332 0 50 JKAA aggregator O=C(N[C@@H](OCCSc1nc2ccccc2s1)C(Cl)(Cl)Cl)c1ccccc1 3106456 DLGOJAWRDCGNGQ-INIZCTEOSA-N 461.823 5.531 0 50 JKAA FC(F)(Cl)Oc1ccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1 3672215 NJTKKIHSSKCQKO-UHFFFAOYSA-N 456.836 6.368 0 50 JKAA CCCC[C@H](CC)C[C@H](CC)COCCN(C)CCOC[C@@H](CC)C[C@@H](CC)CCCC 5298614 SBJNERILXQKELG-DZUOILHNSA-N 455.812 8.217 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 8426654 QVLKBDVYCPYKEK-NFBKMPQASA-N 457.744 6.399 0 50 JKAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccnc2)n2nc(SCc3ccccc3F)nc2N1 8591656 HAYRHPOLLDDKGE-HSZRJFAPSA-N 486.576 5.341 0 50 JKAA CC[C@@H](C)NC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 9776331 PFDUHHBKMMWUSA-YKQNXRHISA-N 458.558 5.104 0 50 JKAA CO[C@H](C(=O)NCc1nc(NCc2ccc(F)cc2)c2ccc(Cl)cc2n1)c1ccccc1 12279057 YPXRAOWGGQUFOW-QHCPKHFHSA-N 464.928 5.038 0 50 JKAA Cc1cc(Br)c2c(c1)C(c1c[nH]c3ccccc13)(c1c[nH]c3ccccc13)C(=O)N2C 15016675 OVHAXAUUUYDXQE-UHFFFAOYSA-N 470.370 6.031 0 50 JKAA CCn1c(SCc2csc(-c3cccc(C)c3)n2)nnc1-c1csc2c1CCCC2 20214879 KKKUTIGUNUGPPT-UHFFFAOYSA-N 452.674 6.630 0 50 JKAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2cccs2)C1 20636877 UBOFZBIICYNFHF-LJQANCHMSA-N 478.614 5.071 0 50 JKAA Cc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 25576247 AOVHEPBYWCROJX-FYYLOGMGSA-N 488.212 7.307 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 25578296 ORAFLQAYYOEGGP-URXFXBBRSA-N 487.770 6.408 0 50 JKAA Cc1ccc2nc(CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C)[nH]c2c1 118915780 YBTASYSZWGVCAL-PYAQVZDUSA-N 478.721 6.431 0 50 JKAA CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)C[C@@H]1c1cnc2ccccc2n1 225518905 CUSXUXZPTRQHFL-AREMUKBSSA-N 487.563 5.534 0 50 JKAA CCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 248249809 RWTQCZGAMKTBRV-QLTAQHPPSA-N 470.782 9.130 0 50 JKAA Cc1c(CC(=O)N(C)C[C@@H]2CCCN3CCCC[C@H]23)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 253413079 SYZONDRZOBVRRU-WXVAWEFUSA-N 498.623 5.780 0 50 JKAA biogenic C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3cccc(C(F)(F)F)c3)cc(O)c2C(=O)O1 254519843 KIRQLVGORSJPEJ-KRWDZBQOSA-N 476.491 6.472 0 50 JKAA biogenic C[C@H](CCC(=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](OC(=O)c3ccccc3)[C@]12C 257347123 UUJIBKBLRCGCFZ-NRCJRXTHSA-N 496.688 6.343 0 50 JKAA Cc1cc(C(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2cnn(C3CCCC3)c2n1 1775968590 WXYXONCGCFDGFD-QHCPKHFHSA-N 493.611 5.024 0 50 JKAA COc1ccc(C(=O)Nc2sc(NC(=O)c3cc(-c4ccccc4)on3)nc2-c2ccccc2)cc1 1857799669 RWCNEMXHSRTOKI-UHFFFAOYSA-N 496.548 5.978 0 50 JKAA COc1cc(N=c2[nH]nc(-c3ccc(OC(C)C)c(OC)c3)n2Cc2cccs2)ccc1C 1875318519 QSDOKCLUUYNSFY-UHFFFAOYSA-N 464.591 5.333 0 50 JKAA CCO[C@H](C)c1nc(CSc2nnc(-c3cccs3)n2CC)n(-c2ccc(C)cc2C)n1 1875348528 UOGBJZRWHUMLON-QGZVFWFLSA-N 468.652 5.614 0 50 JKAA CN(Cc1cc2ccccc2o1)c1nnc(CC2CC2)n1CCc1ccc(OCC(F)(F)F)nc1 2325842893 MKKZDLVURKMWHE-UHFFFAOYSA-N 485.510 5.192 0 50 JKAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2)N1CCCCCC1 647416 OVSXGELYDBKUFW-NVXWUHKLSA-N 471.321 5.322 0 50 JKAA COc1ccc(C(=O)N2N=C(C)C[C@]2(O)C(F)(F)F)cc1COc1cccc(Cl)c1Cl 655838 JWUCRUOCACXJIM-IBGZPJMESA-N 477.266 5.054 0 50 JKAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2cccc3ccccc23)NC(=S)N1 729171 OTHAAZPTTXCCTC-FQEVSTJZSA-N 452.377 5.034 0 50 JKAA CCOc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(I)c1OCC 1071764 YOGNQUDDXHGRSE-UHFFFAOYSA-N 479.236 5.360 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 1117072 SHKITGOCTRQMCU-VIFPVBQESA-N 464.374 5.494 0 50 JKAA Cc1cc(C)cc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1 1119151 DLLZXWNMQDZIII-UHFFFAOYSA-N 470.594 5.804 0 50 JKAA Cn1c(SCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)nnc1-c1ccccc1O 1140630 USOCOFIRJLVESE-UHFFFAOYSA-N 466.950 5.364 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccccc2C(C)C)S(=O)(=O)c2ccccc2)cc1Cl 1145612 BZJGXYIZOPFMJQ-UHFFFAOYSA-N 472.994 5.306 0 50 JKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4oc5ccccc5c4C)c3)nc2c1 1176102 UHFOIWFZOQVCJG-UHFFFAOYSA-N 455.539 6.239 0 50 JKAA COc1ccc(/C=C2/N=C(SCC(=O)Nc3ccccc3C)N(c3ccc(OC)cc3)C2=O)cc1 1409360 UEGQAXWCQRCMGA-LFVJCYFKSA-N 487.581 5.128 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3cccc(OC)c3)nc3sc4c(c3c2=O)CCCC4)cc1 1828106 QJMBDFVNGIKMRU-UHFFFAOYSA-N 492.622 5.318 0 50 JKAA COc1cc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc(OC)c1 1831378 SACDJZHSVLYDQU-UHFFFAOYSA-N 468.025 5.232 0 50 JKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1Cl)Nc1cccc(C(=O)O)c1 2202565 LRCDXCXBGFKRSV-UHFFFAOYSA-N 470.963 5.078 0 50 JKAA Cc1cc(C)n(CCCn2c(SCc3c(F)cccc3Cl)nc3ccccc3c2=O)n1 2733649 MINURQZESZLXEP-UHFFFAOYSA-N 456.974 5.385 0 50 JKAA CCCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccc(Cl)cc1 2838335 HPMLUZPQECXWKI-UHFFFAOYSA-N 493.858 6.119 0 50 JKAA Cc1ccc(C)c(NC(=O)CSc2nnc(CCc3ccccc3)n2-c2ccc(Cl)cc2)c1 2842047 KMSVQSQCVULTJO-UHFFFAOYSA-N 477.033 6.054 0 50 JKAA COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccc(Cl)c(C)c3n2)cc1 2867454 HJZQLUCOFVEJMQ-UHFFFAOYSA-N 489.978 5.974 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1 2936300 AKNUSCAJFLTWFO-UHFFFAOYSA-N 455.333 5.692 0 50 JKAA Brc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 3000770 VJDFOHZUHIUSSH-NRFANRHFSA-N 477.387 6.097 0 50 JKAA COc1ccc(-c2nnc(SCc3ccc(Br)cc3)n2Cc2ccccc2)cc1 3001127 MCMQJDIGVNCHSE-UHFFFAOYSA-N 466.404 6.057 0 50 JKAA Cc1ccc(NC(=S)N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c(C)c1 3130586 GEVJSBMETISKOB-INIZCTEOSA-N 460.814 5.213 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 8426658 UPWJSAWHYOZYGI-ZJSXRUAMSA-N 481.777 6.163 0 50 JKAA Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2ncnc(N[C@H](C)c3cccs3)c12 12213324 SCSWTRGXFSFJSI-MRXNPFEDSA-N 481.622 5.336 0 50 JKAA COc1ccc(OC)c(-c2nc3cc4c(cc3cc2CN(C(=O)c2ccc(C)cc2)C2CC2)OCO4)c1 12217841 WOSZAVVMEPBKIQ-UHFFFAOYSA-N 496.563 5.761 0 50 JKAA COC(=O)c1ccccc1C(=O)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2C)C1 12244806 JMSHUCIRSSECNS-QFIPXVFZSA-N 492.579 5.320 0 50 JKAA O=C(OCc1c(Cl)cccc1Cl)c1ccc(-c2nnn(Cc3ccccc3F)n2)cc1 12375617 IDZKILLFIOFWNX-UHFFFAOYSA-N 457.292 5.191 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(-c3csc4c3CC[C@H](C)C4)n2C(C)C)cc1 14057274 KVNCTMXSTXOTKG-INIZCTEOSA-N 454.665 6.006 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccsc3)cnc2n1Cc1ccco1 14540537 PTBWONNQARVWAV-UHFFFAOYSA-N 486.553 5.390 0 50 JKAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CN[C@H](CC)c1cccs1 14884354 WHUMLYADZKYQIM-GOSISDBHSA-N 452.605 5.475 0 50 JKAA Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5C6c7ccccc7C(c7ccccc76)[C@H]5C4=O)cc3)sc2c1 18257931 FDPFTHGTRKQKIE-FZDFQQAASA-N 498.607 6.668 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc(-c3cccnc3)nc12 20295483 QIYTWYRDFRYMFY-UHFFFAOYSA-N 456.977 5.217 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 25576290 AIGWYVWIPQQCEG-IRLDBZIGSA-N 474.185 6.998 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccccc1Br 55545161 YRHNPFWLMXVKET-UHFFFAOYSA-N 468.370 5.163 0 50 JKAA CCOc1ccc([C@H]2C[C@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 1775965242 XXXLBLFLAZWHFT-KAYWLYCHSA-N 467.569 5.367 0 50 JKAA CCOC(=O)Nc1sc(-c2ccc(OCc3ccccc3F)c(OC)c2)nc1-c1ccc(F)cc1 1857798970 IGIVZINNVZFEFD-UHFFFAOYSA-N 496.535 6.911 0 50 JKAA Cc1ccsc1S(=O)(=O)N[C@@](C)(Cc1cccc(Br)c1)c1ccccc1 1875343541 MOUHEJVKLZNPBE-FQEVSTJZSA-N 450.423 5.255 0 50 JKAA C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)Nc4cccc(-c5c(F)cccc5F)c4)cn1c23 1875357982 DVYKEAMUBQAIBP-LBPRGKRZSA-N 468.406 5.431 0 50 JKAA COc1cc(Cl)ccc1C1=N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)O1 2325809684 XKEGHABCKOCKHQ-GZTJUZNOSA-N 458.695 5.716 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 634696 LZSCDFJUXHCPED-UHFFFAOYSA-N 464.978 5.636 0 50 JKAA CC[C@H](C)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)cc1 1058071 SKOZFVQEVSLVCF-SFHVURJKSA-N 462.644 6.164 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 1173029 HKGUMVCZRHCAMZ-OAHLLOKOSA-N 452.576 6.005 0 50 JKAA CCOc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1187893 LLNIIECKZYAMRQ-INIZCTEOSA-N 481.232 5.151 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)cc1OC 1768207 SYMPNGPIQHLGPU-UHFFFAOYSA-N 488.389 5.854 0 50 JKAA biogenic CCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1 2220035 VGJWVNNZAZYYDC-UHFFFAOYSA-N 451.320 6.298 0 50 JKAA O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12)c1ccccc1 2324901 OPRBHKKCEOPJER-UHFFFAOYSA-N 480.745 6.357 0 50 JKAA Cc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)cc1 2578187 WEOSAAZLQUDRNQ-UHFFFAOYSA-N 452.735 6.845 0 50 JKAA CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1OC 2861769 YMKBEWMZQNHBEN-SANMLTNESA-N 469.537 5.563 0 50 JKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 2863196 CLVSAJIZCITMBJ-UHFFFAOYSA-N 468.340 6.508 0 50 JKAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)CC1 5949587 SVBCBODQAAJENO-UHFFFAOYSA-N 471.988 5.916 0 50 JKAA FC(F)(F)c1ccc(/N=c2\oc3ccc(Br)cc3cc2-c2nc3ccccc3[nH]2)cc1 8450275 BFIJJKRMINUGIS-SLMZUGIISA-N 484.275 6.990 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2 9030085 HVIQFZPTLHIJJD-UHFFFAOYSA-N 493.076 5.824 0 50 JKAA COc1ccc(/C=C/CN2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)cc1 12002446 AKGBEISSEZILHR-NEBYQIEGSA-N 494.582 5.675 0 50 JKAA COc1cccc(C(=O)[C@@H]2CCCN(C(=O)c3cc(-c4ccncc4)nc4ccccc34)C2)c1 12308931 SCVXJRJOPAMSSW-OAQYLSRUSA-N 451.526 5.041 0 50 JKAA Cc1c(Cl)cccc1NC1=C2C[C@@H](C(C)(C)C)CC=C2N(c2cccc(Cl)c2C)C1=O 12372473 LCEWCVODCXRCPJ-KRWDZBQOSA-N 455.429 7.663 0 50 JKAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(NCCC3=CCCCC3)CC2)cc1 14989672 ZWAYQVPRGFWKGU-UHFFFAOYSA-N 475.677 5.046 0 50 JKAA COc1ccc(CCn2ccc(-c3sc(NCc4cccn4-c4nccs4)nc3C)n2)cc1 14997986 QQHRZYXQNLSOCV-UHFFFAOYSA-N 476.631 5.426 0 50 JKAA C[C@@H](NC(=O)c1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12)c1cccc2ccccc12 15776945 ZMWFESMAERVXOZ-FGZHOGPDSA-N 472.588 6.975 0 50 JKAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)C1 16293625 WEXKFGFFVXPAFP-GASCZTMLSA-N 463.024 5.474 0 50 JKAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 16426272 UVESGCBLMBFRPY-QHCPKHFHSA-N 463.990 5.351 0 50 JKAA COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1Br 25782908 JXTQESQBRCGZFQ-REWPJTCUSA-N 469.766 6.353 0 50 JKAA COc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)c1 25783976 BSRUUWIWXVPKRL-ZEQRLZLVSA-N 460.896 5.292 0 50 JKAA Cc1sc2ccccc2c1C1=C(c2c(C)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F 44075814 CNLMHUFAXSWHFA-UHFFFAOYSA-N 468.487 8.563 0 50 JKAA in-vitro C[C@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)c1ccccc1 101735518 POKHPFXYRUQYKO-BUUDZMLXSA-N 461.311 5.224 0 50 JKAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 245309468 DLMAWDOBBYYXGS-DNVJHFABSA-N 482.458 5.155 0 50 JKAA Cc1ccc([C@H](CC(=O)NCC[C@H](c2ccccc2)[C@H]2CCOCC2(C)C)c2ccco2)cc1 248147097 IDEHHRZVIAGJIY-KWXIBIRDSA-N 459.630 6.463 0 50 JKAA biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 257347503 JTBDYRSHSZVOOZ-AINWRMRFSA-N 470.782 8.940 0 50 JKAA C[C@H](CCC(=O)NC[C@H]1C[C@H]2C=C[C@H]1C2)[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 334162221 QEOLYXWMRHYDGQ-HOXUNMPYSA-N 497.764 5.722 0 50 JKAA C[C@@H](CCC(=O)NC[C@@H]1C[C@H]2C=C[C@H]1C2)[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 1857525628 QEOLYXWMRHYDGQ-XODJHUGYSA-N 497.764 5.722 0 50 JKAA CC(C)(C)OC(=O)N1CCC(CN(C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1857787687 UGFHCSUEKJPSFM-UHFFFAOYSA-N 480.561 5.563 0 50 JKAA Cc1cc(-c2cc(C(=O)N(C)Cc3ccc(Cn4ccnc4)cc3)c3c(C)noc3n2)c(C)s1 1875320522 SIYOKGBHCFFOML-UHFFFAOYSA-N 471.586 5.394 0 50 JKAA O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCCCCC1 647391 GEOHILAKVDXPEQ-IAGOWNOFSA-N 471.321 5.322 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 648178 YUJCWCPJZGIHDN-WBVHZDCISA-N 499.718 6.212 0 50 JKAA Cc1ccc(C(=O)COc2cc(OCC(=O)c3ccc(C)cc3)c3c(C)cc(=O)oc3c2)cc1 709650 YYXLEPIRHVHMCW-UHFFFAOYSA-N 456.494 5.242 0 50 JKAA biogenic,in-vitro CN(C(=O)CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)c1ccc(OC(F)(F)F)cc1 720846 KNHUMNVIBCRVPG-UHFFFAOYSA-N 491.413 5.799 0 50 JKAA COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 1118833 HCEKUHHDKQARIG-IBGZPJMESA-N 480.929 5.056 0 50 JKAA COc1ccc2ccccc2c1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1cc(Cl)ccc1C 1217570 RDJXYMNGOJRQPW-QFIPXVFZSA-N 451.979 5.242 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CC[C@H](c1ccccc1)C2 2091226 GFAVDZWGQRRJOA-IBGZPJMESA-N 468.018 6.420 0 50 JKAA O=C(Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1)c1cc2ccccc2o1 2881126 YTTQIQWNUOYBID-UHFFFAOYSA-N 469.722 6.353 0 50 JKAA Cc1ccc(N([C@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)cc1 2882310 VQQQIIXVNLNCTK-QGZVFWFLSA-N 458.967 5.234 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1OC 2979866 YNBGAUSMZWSBDN-UHFFFAOYSA-N 484.002 5.761 0 50 JKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 2982927 JLMXXZWTPYHXFT-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc(C2CCCCC2)cc1 2997966 VANRDQMGGBPPDG-UHFFFAOYSA-N 467.521 5.575 0 50 JKAA Cc1ccc(C2=NN(c3nc(-c4ccc(C)c(C)c4)cs3)[C@@H](c3ccc(Cl)cc3)C2)cc1 8443320 RZSGOXRGCRMNHZ-AREMUKBSSA-N 458.030 7.744 0 50 JKAA CCCOc1ccc(-c2cc(C(=O)NCc3ccncc3)c3cc(Br)ccc3n2)cc1 8450971 ARVUHIBBYMFVPJ-UHFFFAOYSA-N 476.374 5.778 0 50 JKAA O=C(CCCCC(=O)NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1 8455673 WFVQXCQPFFBHEG-UHFFFAOYSA-N 476.620 6.358 0 50 JKAA O=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccncc1)Cc1ccc(OCc2cccc(F)c2)cc1 11912666 XYTDZPIZUOSTBT-UHFFFAOYSA-N 494.488 6.661 0 50 JKAA O=C(c1ccc(-c2cccc(F)c2)cc1)N(Cc1ccc(OCc2cccnc2)cc1)C[C@@H]1CCCO1 12212898 GQMBQEUZLGSGPS-PMERELPUSA-N 496.582 6.288 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccccc3C)CC2)c1 12246844 IVZRXFSFRPOPJK-RUZDIDTESA-N 478.662 5.235 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN12 13616676 DWJGTGPJMXPLQF-UTKZUKDTSA-N 473.779 5.917 0 50 JKAA Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCCO4)c2)OCCN(C(=O)Cc2c(C)noc2C)C3)s1 14963112 FKUGXRCDPOZQQX-QFIPXVFZSA-N 496.629 5.240 0 50 JKAA O=C(NCc1nnc(SCc2ccncc2)n1Cc1ccccc1)c1ccc(-c2ccccc2)cc1 14997051 BEEFBUHNTXAUIK-UHFFFAOYSA-N 491.620 5.611 0 50 JKAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)cc1OC 14999502 SNYBIGKHXYVADZ-RUZDIDTESA-N 496.648 5.500 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1 16162331 HEOIXZDRAPVKGK-UHFFFAOYSA-N 487.021 5.362 0 50 JKAA CCc1cc2c(=O)c(Oc3ccc(I)cc3)c(C(F)(F)F)oc2cc1O 19800100 KDFYFRXUDFQCAR-UHFFFAOYSA-N 476.188 5.477 0 50 JKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)(F)F)cc(-c4cc(OC)ccc4OC)nc32)cc1 20604368 ZUMYZCALYPTOIN-UHFFFAOYSA-N 469.463 6.010 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3cccc(F)c3)nnc2SCc2cccc(Cl)c2)c1 55182988 UHXYHTMUHLOAJT-UHFFFAOYSA-N 483.012 5.993 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2cccs2)C(=O)N1c1cccc(C(F)(F)F)c1 136255716 VDJMILZIOPAUCW-GBESFXJTSA-N 478.879 5.471 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Br)cc2)C(=O)N1c1ccccc1Cl 226931976 QFJKRRSVWVMFHB-PCCBWWKXSA-N 483.749 5.154 0 50 JKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)c3c(sc4ncn(Cc5ccccc5)c(=O)c34)C[C@@H]12 230108233 WIFRLFNPVPKUEU-HTWFIQDWSA-N 482.649 6.085 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@H](C)[C@H](C)CC[C@@]4(C)CC[C@@]23C)C1(C)C 256602011 UDXDFWBZZQHDRO-ZEZUOFSVSA-N 468.766 8.596 0 50 JKAA endogenous,in-man O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ncoc1CCC(F)(F)F 2325825558 VBKYQCLEMCYUDM-IBGZPJMESA-N 485.289 5.931 0 50 JKAA Cc1cc(=NCC(=O)N[C@H](C)c2ccc(CC(C)C)cc2)[nH]n1-c1ccc(Cl)cc1Cl 2325827984 VTUIAQNKUJIWPY-QGZVFWFLSA-N 459.421 5.397 0 50 JKAA O=C(Nc1ccc(Cl)cn1)c1cccc(NC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c1 2325849071 CLZXCMPHFIOGGW-HXUWFJFHSA-N 460.925 5.233 0 50 JKAA C[C@H](N[C@@H](c1ccccc1)C12CC3CC(CC(C3)C1)C2)c1cccc(N2CCCS2(=O)=O)c1 2325853189 HBGPYZYWUNPCFW-VRMBXMJSSA-N 464.675 5.835 0 50 JKAA COc1cccc(N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)c1 623736 ZEAXFQNAOXGEGY-QFIPXVFZSA-N 486.593 5.060 0 50 JKAA Cc1cccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4cccc(C)c4)C5=O)cc3C2=O)c1 855952 TZKBHYOYTFOZKF-UHFFFAOYSA-N 472.500 5.572 0 50 JKAA Cc1ccc(O)c(NC(=O)c2nn3c(c2Br)N[C@H](c2ccco2)C[C@H]3C(F)(F)F)c1 866807 XSIUGLDGXIYDPK-FZMZJTMJSA-N 485.260 5.165 0 50 JKAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 1075090 YTGJZDQMNDICNP-UHFFFAOYSA-N 469.777 5.481 0 50 JKAA Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c(C)c1 1163684 FAZCCBCASVEGNF-UHFFFAOYSA-N 479.440 5.028 0 50 JKAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC 1441243 JKUDFFNPAUDZPJ-RPBOFIJWSA-N 486.395 5.893 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3sc4c(c3c2=O)CCCC4)cc1 1837660 LBSJJIUTSIBKEO-UHFFFAOYSA-N 479.602 5.504 0 50 JKAA COc1cccc(Oc2c(C)oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3c2=O)c1 2221784 XASWLMCNQYPQLB-UHFFFAOYSA-N 492.480 5.147 0 50 JKAA biogenic COc1ccc(-c2cc3ccc(OCC(=O)c4ccc(Br)cc4)cc3oc2=O)cc1 2586403 QFRIFMIGBFZOJM-UHFFFAOYSA-N 465.299 5.493 0 50 JKAA Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C 2786774 CZABSVHZCNSXGX-UHFFFAOYSA-N 460.287 5.017 0 50 JKAA COc1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1NC(=O)c1ccccc1Cl 2839838 NRAQFIFZVPWMTP-UHFFFAOYSA-N 470.956 6.372 0 50 JKAA Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)c(C)c1 2846357 KRLXEHUDWDCNHM-UHFFFAOYSA-N 488.959 5.323 0 50 JKAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)o2)cc1 2861112 LDEACMQSABQNCZ-UHFFFAOYSA-N 496.814 5.919 0 50 JKAA O=C(Nc1ccccc1)c1ccccc1OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1 2862962 ZFDGCELMRWMVDN-UHFFFAOYSA-N 457.551 5.492 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)cc1 2985851 KWXGUVKLTXQRKU-CQSZACIVSA-N 482.319 5.531 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(Cl)cc2)cc1 3004222 VCAUGPUGDBNVGO-UHFFFAOYSA-N 496.938 5.497 0 50 JKAA CCc1ccc(Oc2coc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc3c2=O)cc1 4290460 VZZSPWTTXPTEDZ-UHFFFAOYSA-N 454.434 5.473 0 50 JKAA COc1ccc2c(c1)-c1c(sn(-c3ccc(Oc4ccc(Cl)cc4)cc3)c1=S)C(C)(C)N2 8440429 OCJKOMIQCMUPPJ-UHFFFAOYSA-N 481.042 8.050 0 50 JKAA Oc1n[nH]c(-c2ccccc2)c1[C@@H](c1ccc(Br)cc1)c1c(-c2ccccc2)n[nH]c1O 9296735 STCAZUBSDWMIBV-UHFFFAOYSA-N 487.357 5.821 0 50 JKAA C[C@H](OC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cccc2ccccc12)C(Cl)=C(Cl)Cl 12380288 OHSIWZBQJCXCKA-IAOVAPTHSA-N 452.765 6.178 0 50 JKAA CCOC(=O)C1=C(NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)S[C@H]2CCCC[C@@H]12 12412808 ILYAGLMZYSYEHA-QUCCMNQESA-N 485.005 5.402 0 50 JKAA CCCCN1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccc(Br)cc23)CC1 13321681 KIOHAJYUOOROMU-UHFFFAOYSA-N 480.450 5.839 0 50 JKAA O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(C(=S)Nc2ccc3c(c2)OCO3)CC1 13330406 CXCOZUCCFMMHDQ-UHFFFAOYSA-N 494.425 5.092 0 50 JKAA O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)N2CCCC2)CN(Cc2ccc3ccccc3c2)C1 14751945 ULQMTIGMMDRBNU-IZLXSDGUSA-N 481.640 5.028 0 50 JKAA O=C(/C=C/c1ccccc1F)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 15067503 OAMSXBUKCODQRI-BYUVYSIJSA-N 464.544 5.764 0 50 JKAA CC(=O)N1c2ccc(C)cc2[C@@]2(c3ccccc3)N(C(C)=O)c3ccc(C)cc3[C@]12c1ccccc1 16134268 VTVRVLXGDMBGTQ-MEKGRNQZSA-N 472.588 6.224 0 50 JKAA O=C(c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCN(c2ccccn2)CC1 22310667 KGYWBPQVFXEALD-UHFFFAOYSA-N 483.622 5.444 0 50 JKAA CN1C(=O)[C@H](NC(=O)Nc2ccc(Oc3ccccc3)cc2)N=C(c2ccccc2)c2ccccc21 169621117 GORQKJGIAYSMFZ-MHZLTWQESA-N 476.536 5.441 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]4Cc5c(oc(C)cc5=O)O[C@@]4(C)CC[C@@H]32)C1(C)C 199537325 ASOIHOGDYISNRH-GPTGPEQGSA-N 456.623 5.842 0 50 JKAA biogenic CS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl 820882773 GUYKCXXNIKKSBC-UHFFFAOYSA-N 478.336 5.253 0 50 JKAA O=C(Nc1cccc(CS(=O)(=O)c2ccc(F)cc2F)c1)c1cc2ccccc2cc1F 1875279438 FYXJWECNVULCCS-UHFFFAOYSA-N 455.457 5.483 0 50 JKAA C[C@@H]1CCC[C@H](N(Cc2c(F)cccc2Cl)C(=O)c2nc(N(C)C)ncc2Br)[C@@H]1C 1875346859 NUVNYWRPAULPEW-LPMFXHHGSA-N 497.840 5.565 0 50 JKAA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1OC 1065919 HDXGILXNTQSTHZ-VWLOTQADSA-N 486.351 5.018 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 1153635 CWFPBOBHNVDBKY-UHFFFAOYSA-N 493.412 5.140 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2cc(C(C)(C)C)ccc2O)cc(OCC)c1OCC 1182946 ROODPMASTDPIRT-UHFFFAOYSA-N 460.596 5.013 0 50 JKAA COc1cc(NC(=O)[C@@H](C)Oc2ccccc2)c(Cl)cc1NC(=O)c1ccc(Cl)cc1 1192362 ZJCKIZSHPFNJBW-CQSZACIVSA-N 459.329 5.660 0 50 JKAA COc1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c(OC)c1 1199887 YGWZDFJIFGUHOK-UHFFFAOYSA-N 463.331 5.934 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCc3ccccc3)cc12 1799042 VXVLKPHBTHOSGT-UHFFFAOYSA-N 451.316 6.618 0 50 JKAA biogenic COc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2236975 JQVJIYSBZOOXRO-UHFFFAOYSA-N 497.586 7.552 0 50 JKAA COc1ccc([C@@H](CC(=O)NCc2ccco2)Sc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 2709019 UAZLVVFIMJAHDL-HXUWFJFHSA-N 468.966 5.267 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2ccccc2F)c1C 2757565 RTZYOZUYORLUEN-UHFFFAOYSA-N 495.359 6.184 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCc4ccccc43)c3cc(Br)ccc3n2)cc1 2766992 LFTGIMXARYTKJE-UHFFFAOYSA-N 457.371 6.430 0 50 JKAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1c(F)c(F)c(F)c(F)c1F 2767491 PCPRAAPYOJBDEG-UHFFFAOYSA-N 464.221 5.803 0 50 JKAA Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](C1CC1)N2C(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 2802970 DSERWAPWWAWMRD-SJLPKXTDSA-N 485.293 6.086 0 50 JKAA Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)oc2ccccc12 2810320 GXHCGJUNYRWBLW-UHFFFAOYSA-N 461.930 6.330 0 50 JKAA Cc1ccccc1NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1Cl 2826266 QBRZNQTXCGESTN-STZFKDTASA-N 469.766 5.821 0 50 JKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F 3024265 MIJKKGGIEODRKN-UHFFFAOYSA-N 479.360 5.132 0 50 JKAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC[C@H]4c4cccnc4)cc3n2)c1 6427153 CEQJRRFMKGTGDD-NRFANRHFSA-N 481.478 5.186 0 50 JKAA Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCc2ccc(Cl)cc2)CC1 8597670 RZVFJQZYZGACBV-UHFFFAOYSA-N 472.416 5.528 0 50 JKAA O=C(c1cncs1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 12218767 YBGKPYCZZJWUTD-SFHVURJKSA-N 478.595 5.227 0 50 JKAA CC(=O)Oc1ccc(/C=C/c2ccc3cccc(OCc4ccc(Cl)cc4)c3n2)cc1OC(C)=O 12380019 XQHQECCOOQIOHP-MDWZMJQESA-N 487.939 6.488 0 50 JKAA CSc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)cc1 12436870 COHDQRCFJNBZFQ-KOEQRZSOSA-N 455.583 5.020 0 50 JKAA Cc1cc(=O)c(C(=O)NC(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1cccnc1)C2 14994395 QIGGGIYFEFHNSW-NRFANRHFSA-N 473.520 5.087 0 50 JKAA O=c1c2c3c(sc2ncn1C1CCCC1)C[C@@H](NCc1csc(Cc2ccccc2)n1)CC3 19939830 METFCJHINMHGJC-SFHVURJKSA-N 476.671 5.268 0 50 JKAA COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)c(OC)c1 25581496 KGAIKJQDZBOBMV-BWKNWUBXSA-N 450.922 5.608 0 50 JKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(Cc1ccccc1)C[C@@H]1CCC(=O)N1 55269621 BCTRQDIAGHXULS-SANMLTNESA-N 451.570 5.598 0 50 JKAA Brc1nnc(Br)n1C(c1ccccc1)(c1ccccc1)c1ccccc1 91301361 IDMQQXDSBDUKBN-UHFFFAOYSA-N 469.180 5.643 0 50 JKAA Cc1ccc([S@](=O)C2=CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 95918218 MVARKEYZQHJVJJ-MGBGTMOVSA-N 465.609 6.583 0 50 JKAA COc1ccc(OC)c2c1[C@H]1C(=C(C)C)[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)S(=O)(=O)[C@]12Cl 104294204 KLPCBTCFKCSHRO-DTTOXWODSA-N 470.201 5.222 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 253499308 FASZIBYTQUHVDL-MXKBDVDKSA-N 497.720 6.332 0 50 JKAA biogenic Cc1c([C@@H]2CCC(=O)N2Cc2cccs2)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1C 334163337 PDFIRBVQAQIYGK-DEOSSOPVSA-N 483.593 5.208 0 50 JKAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc(-c3ccnc4ccccc34)cc2)cc1OCC 1875337564 YERDFCNAPDNYLG-UHFFFAOYSA-N 469.541 5.068 0 50 JKAA C[C@@H]1CCC[C@H](n2nc(COCc3ccccc3)nc2-c2ccc(=O)n(Cc3ccccc3)c2)C1 1875346814 BXZHONXOIOUMHR-GJZUVCINSA-N 468.601 5.623 0 50 JKAA Cc1ccc(COc2ccc(C[C@H](C)NC(=O)Nc3c(-c4ccccc4)[nH]c4ccccc34)cc2)cc1 1875351693 FSFDMCZDSWNXDU-QHCPKHFHSA-N 489.619 7.475 0 50 JKAA CC(C)=CCC[C@@](C)(O)[C@@H]1CC[C@@]2(C)[C@H]3C[C@@H](O)[C@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]3C[C@H](O)[C@@H]12 2084393509 FPALOOPZBKHSKG-SFDOGVKZSA-N 462.715 5.081 0 50 JKAA Cc1ccccc1Cn1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)cn1 884573 FHQBFFIBVPGUAV-IRLDBZIGSA-N 480.494 5.349 0 50 JKAA COc1ccc(-c2oc3ncn4nc(-c5cccs5)nc4c3c2-c2ccc(OC)cc2)cc1 1000418 VOTNETAFJCXFNM-UHFFFAOYSA-N 454.511 5.950 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccc(F)cc1 1154976 AZHLJDWESYDDBG-UHFFFAOYSA-N 472.847 5.551 0 50 JKAA CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)c2ccc(C)cc2)C1=O 1166052 LYYFKOLTOPFWFD-ODLFYWEKSA-N 460.349 5.075 0 50 JKAA O=C(Nc1c(C(=O)Nc2cccc(Cl)c2)cnn1-c1ccccc1)c1ccc(Br)cc1 1170686 FWCILNJGOAXQDU-UHFFFAOYSA-N 495.764 5.793 0 50 JKAA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2Br)C(Cl)(Cl)Cl)cc1 1187889 ANDPLVWEVUGLPQ-OAHLLOKOSA-N 495.657 5.170 0 50 JKAA Cn1c(=O)c2c3c(sc2n2c(SCc4ccc(Cl)c(Cl)c4)nnc12)CCCC3 2260616 DVYIWCPDSYGWFY-UHFFFAOYSA-N 451.404 5.121 0 50 JKAA Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1 2261302 UMLYTFUYXAXWFQ-UHFFFAOYSA-N 494.418 5.439 0 50 JKAA CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Br)cc4)c3)nc2c1 2844199 MDZCSTKYAIOPHJ-UHFFFAOYSA-N 494.414 6.508 0 50 JKAA O=C(Nc1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)cc1)c1ccc(-c2ccccc2)cc1 2937714 WJMRQXSXEQKCKJ-UHFFFAOYSA-N 469.540 7.492 0 50 JKAA CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OC)c(O)c12 2942619 XRTVUZOZPMBKFC-UHFFFAOYSA-N 450.354 5.124 0 50 JKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccccc1I 2982834 DOKOMSNKMJULPE-UHFFFAOYSA-N 499.805 5.062 0 50 JKAA CC(C)OP(=O)(OC(C)C)[C@H](OC(=O)N[C@@H](O)C(Cl)(Cl)Cl)c1ccccc1 3185567 VJVQJCWJBCRAJI-KBPBESRZSA-N 462.694 5.143 0 50 JKAA COC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccccc2OC)c1C 8456248 FWJNIJSRRJYRAT-UHFFFAOYSA-N 496.629 5.649 0 50 JKAA C[C@@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](C)c1ccccc1 9310615 HRHSIZAXKNDKBD-HLHOPEODSA-N 472.972 5.696 0 50 JKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 9559799 KSTWALWZSHVTII-IBGZPJMESA-N 453.579 5.634 0 50 JKAA CN(Cc1cccs1)C(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@@H]3CCCO3)n(C)c12 11789484 HPUFALMHOJMIHU-QFIPXVFZSA-N 480.634 5.277 0 50 JKAA O=C(c1cccc(-c2cccc(F)c2)c1)N(Cc1ccc(OCc2cccnc2)cc1)C[C@@H]1CCCO1 11912559 DQNNQAYARNYINE-PMERELPUSA-N 496.582 6.288 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3cccc4ccccc34)cc2)S(C)(=O)=O)cc1C 14166326 CIBVLVGHBNSNTF-UHFFFAOYSA-N 458.583 5.675 0 50 JKAA CN1CCN(c2ccc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)cc2Cl)CC1 14291071 WZCVWSOBVBPMBP-UHFFFAOYSA-N 473.960 5.118 0 50 JKAA CC(=O)Nc1ccc(CN2CCc3c(cc(-c4cccc5nc(C)ccc45)c(=O)n3CC3CC3)C2)cc1 14741959 YARNWQULXPNTCY-UHFFFAOYSA-N 492.623 5.299 0 50 JKAA COc1ccc(CN2CCCCCC2)cc1OCCCNC(=O)c1ccc(C(F)(F)F)cc1 15071500 QHXJREXKVVLTSA-UHFFFAOYSA-N 464.528 5.289 0 50 JKAA COc1cccc(C2=NN(C(=O)c3onc(-c4ccccc4Cl)c3C)[C@H](c3ccco3)C2)c1 16319816 SRVRVMVRLLGTQF-NRFANRHFSA-N 461.905 5.897 0 50 JKAA COc1cccc(-n2c(SCc3cccc(F)c3)nnc2C2CCN(Cc3ccco3)CC2)c1 19789599 SRYCBIFBCZXORD-UHFFFAOYSA-N 478.593 5.680 0 50 JKAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(N[C@H](c3ccccn3)C(F)(F)F)CC2)c1 20119509 ABQIMZCPDGMQHU-HHHXNRCGSA-N 496.577 5.905 0 50 JKAA COc1ccc(CC(=O)Nc2onc(-c3ccccc3)c2-c2ccc(OC)c(OC)c2)cc1OC 22023082 SZHZQBRJLJHTDC-UHFFFAOYSA-N 474.513 5.224 0 50 JKAA COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)c1 25784102 FQXZFXWNCSZHQP-XZOQPEGZSA-N 478.961 5.223 0 50 JKAA CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 36479659 XLPAINGDLCDYQV-SDTWUMECSA-N 454.695 7.752 0 50 JKAA biogenic,in-vitro Clc1ccc(CN2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c(Cl)c1 54290428 QJXYPUWWFCGLJZ-UHFFFAOYSA-N 455.414 5.987 0 50 JKAA Brc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1 71773464 ZIIMIGRZSUYQGW-UHFFFAOYSA-N 458.225 6.673 0 50 JKAA in-vitro COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)c1 143594660 IBYZXIMWJRVOOK-QZNHQXDQSA-N 499.350 5.062 0 50 JKAA CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCC 221171113 CPDJNFOAARXMMT-XOVVVQEXSA-N 497.805 6.973 0 50 JKAA CC1=C[C@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)C(C)=C[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC1=O 271775347 LAJRJVDLKYGLOO-BTGILRMESA-N 498.620 5.502 0 50 JKAA biogenic O=C(Nc1cccc(Oc2cccc(C(F)(F)F)c2)c1)[C@H](CCc1ccccc1)c1nn[nH]n1 2325852608 MLLVUQHUJYMJBY-OAQYLSRUSA-N 467.451 5.366 0 50 JKAA CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1cn(-c2ccc(Br)cc2)cn1 2325860414 HPTUXFSZQLTDEU-JKSUJKDBSA-N 470.367 5.332 0 50 JKAA CC(=O)N(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccc(Cl)c(Cl)c1 629865 XGUMHKCKESBFNH-MQSUGXTHSA-N 491.374 5.196 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CC[C@H](c1ccccc1)C2 667177 WPUXCLCJMXPIOG-AWEZNQCLSA-N 474.376 5.805 0 50 JKAA CC(C)CN1C(=O)N(c2cccc(Cl)c2)[C@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C 1030555 CHXMUGWFJLEVNU-LJQANCHMSA-N 465.381 5.919 0 50 JKAA Cc1cccc(OCCn2c(SCC(=O)Nc3ccccc3)nc3cc(C(F)(F)F)ccc32)c1 1159855 DWZKSJILXNBGNE-UHFFFAOYSA-N 485.531 6.173 0 50 JKAA COc1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1Cl 1171207 OFAGVWPKIHQKGW-UHFFFAOYSA-N 499.803 5.489 0 50 JKAA COc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1Cl 1171454 XTMWCTYXBMSPCT-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA CCOc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4OC)cc3s2)cc1 1186338 IYXRFRFMTSDDMQ-UHFFFAOYSA-N 493.610 5.687 0 50 JKAA O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)C(c1ccccc1)c1ccccc1 1750938 ROQBYSQALVPACG-UHFFFAOYSA-N 453.394 6.811 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc2-c2ccc(Cl)cc2)cc1 1774665 OIGWFAVAFPUGEI-UHFFFAOYSA-N 463.006 6.244 0 50 JKAA O=C1c2ccccc2N[C@H](c2ccc(Br)cc2)N1c1ccc(Br)cc1 2187916 AFMKAQABIZXZEF-IBGZPJMESA-N 458.153 5.983 0 50 JKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3cc(C)ccc3C)c3cc(Br)ccc3n2)cc1 2578192 IJHJYXUXIAOWAN-UHFFFAOYSA-N 488.381 6.629 0 50 JKAA COc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1OC 2714909 MVVYQRIQXDBHGY-UHFFFAOYSA-N 470.960 6.810 0 50 JKAA O=C(CNC(=O)C(c1ccccc1)c1ccccc1)O[C@@H](C(=O)c1ccccc1)c1ccccc1 2762292 GVMDMIWOLZLWRN-GDLZYMKVSA-N 463.533 5.102 0 50 JKAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1 2870554 DQBZOMTWGZZGAH-NRFANRHFSA-N 482.671 5.697 0 50 JKAA O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1cc2cc(Br)ccc2oc1=O 2910730 OMYXLBJSSBDDHW-JOCHJYFZSA-N 463.283 5.337 0 50 JKAA COc1cccc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)c1OCc1ccc(Br)cc1 2946729 VMHULSAXFJBTKL-DEDYPNTBSA-N 498.760 6.035 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1Cl 3000231 ZFKREVGAQMUIJJ-UHFFFAOYSA-N 468.003 6.142 0 50 JKAA CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)NC2=S)cc1 9295892 LJSUTKLPMKRDDU-HMAPJEAMSA-N 478.545 5.074 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(N3CCC(NCCc4ccccc4Cl)CC3)cc2)cc1 11787242 LYNRTSYPMQOGCS-UHFFFAOYSA-N 478.036 5.331 0 50 JKAA COc1ccccc1[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)N1CCC(C)CC1 11905345 KXJLNPLYEOWYLU-QFIPXVFZSA-N 498.421 5.316 0 50 JKAA CN(C)CCCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2c(F)cccc2s1 12140988 YKIGBMFGZLTHHG-UHFFFAOYSA-N 461.562 5.265 0 50 JKAA COC(=O)c1ccc(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)cc1 12280250 JFBYDFIHHIYUBX-VWLOTQADSA-N 495.019 5.315 0 50 JKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cccc4ccccc34)CC2)c1 12458449 ZOILWBWOJQGUJC-UHFFFAOYSA-N 450.582 6.366 0 50 JKAA O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 16392275 QZDFNLRVHCDWSD-UHFFFAOYSA-N 474.351 6.101 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccc(OC)c3)nc21 20604157 UOQJLYWJVHOQMC-UHFFFAOYSA-N 473.476 5.536 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(Br)c2)cc1 25782898 GWLCJWABOSCGSB-ZJSXRUAMSA-N 465.347 5.709 0 50 JKAA CC1(C)CC(=O)C2(Cc3ccc(Br)cc3N3CC[C@H](c4ccccc4)C[C@H]32)C(=O)C1 229988469 QDWDRBXQFKKLOF-AVRDEDQJSA-N 466.419 5.702 0 50 JKAA CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5C[C@@H](C)C[C@@H](C)C5)CC[C@]4(C)[C@@H]3CC[C@@]21C 252461225 LLKWFOGYGSHBRH-ORCXBCBESA-N 497.764 6.680 0 50 JKAA biogenic O=C1[C@@H]2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccccc1 257355797 CSERPVAPMYUQSN-HBWXZHPBSA-N 469.584 6.280 0 50 JKAA O=C(Nc1cccc(-c2nc(-c3ccc(Cl)cc3)cs2)c1)N[C@@H]1CCN(c2ccccn2)C1 2325874209 DNNWSWMOEXNVAI-OAQYLSRUSA-N 476.005 5.926 0 50 JKAA Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12 602799 JICOGKJOQXTAIP-UHFFFAOYSA-N 456.586 5.941 0 50 JKAA investigational CCc1ccccc1NC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 673769 OVMHNNJSKPTRGT-HIFRSBDPSA-N 454.905 6.073 0 50 JKAA O=C(NCCc1ccccc1Cl)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720068 SGKRBXNTLOXOJF-UHFFFAOYSA-N 467.328 5.372 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)Nc1ccccc1 988477 WGRQJNHJNFHGAL-UHFFFAOYSA-N 468.003 5.320 0 50 JKAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 1109311 XIKBTENCAQCPAS-GOSISDBHSA-N 468.575 5.027 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 1165487 PNGWNFXXFBHBIB-MRXNPFEDSA-N 451.320 5.233 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 1199156 LEYXJABXKFGGNQ-UHFFFAOYSA-N 463.386 5.520 0 50 JKAA COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC 1441246 JKUDFFNPAUDZPJ-LOSJGSFVSA-N 486.395 5.893 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(C)cc1)C1(CCCC1)Cc1ccccc1-2 2117640 WXZQJVQCCRZEMA-UHFFFAOYSA-N 460.599 5.231 0 50 JKAA biogenic Cc1cc(C)cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c1 2259508 YWUUJJJORJKWFD-UHFFFAOYSA-N 494.414 5.496 0 50 JKAA COc1ccc(-c2csc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)n2)cc1OC 2405480 QGTSNUAFJJFPQD-UHFFFAOYSA-N 465.383 6.601 0 50 JKAA Cc1ccc(C)c(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)c1 2544702 INRHJSOUZFUNRH-UHFFFAOYSA-N 458.587 5.253 0 50 JKAA COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(OCC(C)C)cc1 2756439 CEBQPDXPURGDSF-UHFFFAOYSA-N 469.559 5.506 0 50 JKAA CCN(CC)c1ccc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1 2865695 LJGWYBSZNOZDLG-UHFFFAOYSA-N 479.096 6.061 0 50 JKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(Cl)cc4Cl)c3)nc2c1 2960179 WIAQIVJDPYEYPZ-UHFFFAOYSA-N 461.732 6.781 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1 2983544 YWAUWVQDMMUSAD-UHFFFAOYSA-N 465.962 5.900 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)c1 2985769 GBOWOMQWJYMTDN-UHFFFAOYSA-N 488.778 5.250 0 50 JKAA O[C@@H](CNC1CCCCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 6445361 KYRAOOTYQUJTIT-KRWDZBQOSA-N 480.244 5.603 0 50 JKAA COc1cc(OC)cc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@@H]2CCCO2)c1 12282290 FYZHHOYQDGHDJK-DEOSSOPVSA-N 481.614 5.208 0 50 JKAA COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1 14997236 SADOZZRDJVGCJU-VWLOTQADSA-N 466.622 5.491 0 50 JKAA CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 15223690 HUGFLTZMVAYXOU-QYRZKEDASA-N 496.006 6.446 0 50 JKAA O=C(Nc1cccc(Nc2ccccc2)c1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 17888654 LWOHWYAUUKVQSV-FLCJAFJVSA-N 492.421 5.718 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3cnn(Cc4ccccc4)c3)c3cc(Cl)ccc3n2)s1 20212993 HCRCQAUPROGLSI-UHFFFAOYSA-N 473.001 6.676 0 50 JKAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1cc(Br)cs1 22077935 LJDGPTDRNHYRGD-FQEVSTJZSA-N 454.397 5.016 0 50 JKAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2N=CNC2=N3)cc1 25560567 POSKYVRDXNKORP-BJKOFHAPSA-N 477.351 5.806 0 50 JKAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 137831985 OTJABGLNFNSTKM-YXPKMTABSA-N 491.565 5.076 0 50 JKAA COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)c2ccc(Br)o2)cc1OC 242100035 WDUJJNMTQYPMJS-KRWDZBQOSA-N 489.753 5.704 0 50 JKAA N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1Cc1nc2ccccc2[nH]1 252536827 JQHJAKGOLMWXHJ-UHFFFAOYSA-N 466.364 5.211 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3cc4ccccc4nc3N(C)C)C2=C1O 409414659 ZOUOKHXYMPSJDZ-VWLOTQADSA-N 479.584 5.686 0 50 JKAA Cc1oc(-c2nc(-c3ccccc3Br)nn2[C@H]2CC(C)(C)OC2(C)C)cc1CO 2325828705 OXNIQYIVPQAGNL-SFHVURJKSA-N 460.372 5.287 0 50 JKAA CN1c2ccccc2C(=O)N(c2ccccc2Cl)[C@H]1c1c(F)ccc(Br)c1Cl 2325867046 IWQKZLHCQNSJBM-FQEVSTJZSA-N 480.164 6.690 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(Br)c1 658212 UOLRZDWCTXFBJR-UHFFFAOYSA-N 485.831 5.065 0 50 JKAA COc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1 675050 RYMGNSWRVLQYKH-UHFFFAOYSA-N 479.023 5.380 0 50 JKAA CN(C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 703832 LKGKQANEOWCQSV-UHFFFAOYSA-N 472.213 5.427 0 50 JKAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(Br)cc1 709124 BMOAUAUNGYCXSM-UHFFFAOYSA-N 490.375 5.624 0 50 JKAA Cc1nc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1I 1066640 FGBVVRNDOGZFBF-UHFFFAOYSA-N 463.127 5.768 0 50 JKAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C(C)C 1122380 XQWLMDYRGPIGOE-UHFFFAOYSA-N 473.440 5.506 0 50 JKAA CC(=O)c1ccc(NC(=O)COc2ccccc2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1124238 DBJBAKXTMNGIAQ-UHFFFAOYSA-N 490.865 5.831 0 50 JKAA CC(=O)N(C)c1ccc(OC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 1157517 QRMUANGBMQEDNU-LJQANCHMSA-N 457.357 5.524 0 50 JKAA O=C(Oc1ccc(OC(=O)c2ccccc2)c(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccccc1 2022824 DMHUTFCJYJXLOO-UHFFFAOYSA-N 492.936 5.611 0 50 JKAA CCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 2088415 VESPCTGNIQBIRA-NWDGAFQWSA-N 465.701 5.099 0 50 JKAA CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC2 2789104 PYIPPYVIMQKOII-OAHLLOKOSA-N 456.391 5.905 0 50 JKAA Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 2884575 HWIJIQYHEGLXCD-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)Nc1ccccc1C(F)(F)F 2972650 BGXHXBPQIXKSPB-UHFFFAOYSA-N 487.528 6.298 0 50 JKAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(CC)ccc4o3)cc2)c1 2985224 FYAQAPFENWMXFT-UHFFFAOYSA-N 459.571 5.973 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)N4CCCC[C@H]4C)sc3n2)cc1OC 6182278 GWTLTHNIYKSBSX-GFCCVEGCSA-N 479.524 5.596 0 50 JKAA COc1ccc(CN(C2CCCC2)S(=O)(=O)c2c(F)cccc2F)cc1OCc1cccs1 12127082 XIEIFYHFSISOEF-UHFFFAOYSA-N 493.597 5.747 0 50 JKAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccc3[nH]c(C)c(C)c3c2)ccc1O[C@@H]1CCOC1 12456798 RMPUHRJXIRCGTN-XMMPIXPASA-N 485.584 5.199 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccc(F)cc3)CC2)c1 14982399 ZOEVAJITSFTOHX-DEOSSOPVSA-N 482.625 5.066 0 50 JKAA CCC(=O)Oc1cccc2ccc(/C=C/c3cc(I)c(OC)c(OC)c3)nc12 15016662 JLYQIBKIXIFQPQ-CSKARUKUSA-N 489.309 5.342 0 50 JKAA O=C(NCc1ccccc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br 16115703 ZIYAYAYJBARXSQ-KGENOOAVSA-N 469.766 5.190 0 50 JKAA Clc1ccccc1-c1nc(Nc2ccc(Br)cc2)nc2ccc(Br)cc12 17137913 YMNZWVRATXHKFN-UHFFFAOYSA-N 489.598 7.219 0 50 JKAA COc1ccc(Br)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(F)cc3)=NN21 25583194 ANDJFFSZKOHUOW-NFBKMPQASA-N 453.311 5.839 0 50 JKAA Cc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(C(F)(F)F)cc3)C4=O)CC2)s1 55324905 JCLXSRNHMIRWAT-UHFFFAOYSA-N 499.558 5.194 0 50 JKAA Cc1cccc(NC(=O)c2c(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)sc3c2CCCCC3)c1 239174449 QAXFTQRBJCFMKX-SNHGZMDHSA-N 464.587 5.039 0 50 JKAA COc1ccc(NC(=O)CC[C@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)cc1 1857525650 SLDMGRWQYJUQTC-LBLZLVNJSA-N 497.720 6.041 0 50 JKAA Cc1cc(C)c(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1 1857799740 XWZDYDJGSDPMGG-UHFFFAOYSA-N 464.396 6.701 0 50 JKAA Cc1cc2oc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(F)c(C)c3)cc(=O)c2cc1C 1857800752 SHUJVJZXRNUTSK-UHFFFAOYSA-N 481.527 5.640 0 50 JKAA CC(C)Cc1cc(N2CCC3(CC2)C[C@H](C)N(C(=O)[C@@H]2CC[C@H]4CCCC[C@H]4C2)C3)ncn1 1875336668 JHPYJOIXPBQVPK-UARRHKHWSA-N 452.687 5.489 0 50 JKAA CC(C)(C)OC(=O)Nc1ccc2[nH]c(C(=O)OCc3csc(=Nc4ccccc4)[nH]3)cc2c1 1875352300 AVUHKQZYGKLGIF-UHFFFAOYSA-N 464.547 5.494 0 50 JKAA O=C([C@H]1CCCO1)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccco1 644915 LPSPPBVIEONBBY-FYYLOGMGSA-N 487.943 5.298 0 50 JKAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1 674622 AGMFVBDQKNILMW-UHFFFAOYSA-N 452.576 5.436 0 50 JKAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 720328 DWUCAXYSRJUAQU-GFCCVEGCSA-N 460.843 5.398 0 50 JKAA O=C(Nc1ccccc1F)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1172226 HXVDFIXGMGYVNM-UHFFFAOYSA-N 460.530 5.474 0 50 JKAA Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)N1CCN(c2ccccc2)CC1 2083850 MTSXKYSECUKZPX-UHFFFAOYSA-N 476.407 6.479 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 2260152 FQKMRGKDJOIESX-UHFFFAOYSA-N 490.803 6.020 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 2905473 YFWARHVQFDSSQW-OAQYLSRUSA-N 492.859 5.618 0 50 JKAA C[C@@H](NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 2980491 NAGWITDHBMDOIA-QGZVFWFLSA-N 477.413 5.062 0 50 JKAA O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O 4005594 DPCYVTLHSJTHTE-UHFFFAOYSA-N 481.813 7.366 0 50 JKAA C[C@@H](NC(=O)CSc1nnc(COc2ccccc2)n1C1CCCCC1)c1ccccc1 8439427 UBXFCESVWVPEGJ-LJQANCHMSA-N 450.608 5.332 0 50 JKAA CCOc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)nc2-c2ccc(OCC)cc2)cc1 8583317 MHNGMQFNMYVKAJ-UHFFFAOYSA-N 492.645 5.544 0 50 JKAA COc1ccc(-c2nc3ccccc3n2-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1OC 8951348 RIBQMFIOHABVCJ-UHFFFAOYSA-N 458.602 7.010 0 50 JKAA Cc1c(NC(=S)NC(=O)c2cccc(Br)c2)cccc1-c1nc2ncccc2o1 9085873 NHJUAZRGMOBQDO-UHFFFAOYSA-N 467.348 5.088 0 50 JKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cc(CC(C)C)[nH]n2)CC1 12299893 MAVDXYGLAMNXBJ-UHFFFAOYSA-N 451.533 5.015 0 50 JKAA C[C@H](NC(=O)CC12CC3CC(C1)CC(CC(=O)N[C@@H](C)c1ccccc1)(C3)C2)c1ccccc1 12383841 VJBFWVLGUJIETD-IDWGICRISA-N 458.646 6.108 0 50 JKAA COc1cccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1OC 14993364 MGEZSEKGIBHOLO-XMMPIXPASA-N 496.648 5.500 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCC2)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccn1)C2 15001508 UMBQNWUUXNIADY-QFIPXVFZSA-N 485.531 5.185 0 50 JKAA O=C(CSc1ccccc1)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 15071852 MGHSDRVDDAADCJ-UHFFFAOYSA-N 466.610 5.704 0 50 JKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3cc4ccccc4cn3)C2)cc1Cl 15073564 PGIRMEHCJJFIST-KRWDZBQOSA-N 451.954 5.168 0 50 JKAA COc1cccc(-n2c(SCc3cccc(Br)c3)nc3ccccc3c2=O)c1 16448537 PHRRYWHOXGWQDC-UHFFFAOYSA-N 453.361 5.449 0 50 JKAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 16448601 XMSHKMOILJOKMF-UHFFFAOYSA-N 487.767 5.620 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1cccc(OC)c1OC)CC2 16672165 CFVBBFDZWBUOBP-VWLOTQADSA-N 453.966 5.522 0 50 JKAA CCc1c(C)sc2[nH]c(=S)n(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)c12 20191569 WWKJVWYMJSQMPH-UHFFFAOYSA-N 458.612 5.892 0 50 JKAA CCc1ccc(NC(=O)c2c(NC(=O)c3ccnn3C)sc3c2CC[C@H](C(C)(C)C)C3)cc1 20192608 HAZSBHAPKMXIDY-KRWDZBQOSA-N 464.635 5.700 0 50 JKAA CCn1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2cc(Cl)ccc2Cl)CCCC3)n1 20215409 TUOMDWSTJPUVSW-UHFFFAOYSA-N 463.390 5.655 0 50 JKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 25572833 MBAZRWJZOYYHNU-IFMALSPDSA-N 492.175 7.137 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccc(C)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12 226837858 HXYQOQWNORDOMZ-OSSDZZHWSA-N 482.967 5.211 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1 248334866 MDZKJHQSJHYOHJ-VYIPTNAISA-N 472.710 6.204 0 50 JKAA biogenic CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c2cc1OC 248338198 QYICTIBSWPYCNK-XBBWARJSSA-N 491.632 6.126 0 50 JKAA biogenic O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253410171 MXHMSSXPBFHUFL-INIZCTEOSA-N 476.868 5.031 0 50 JKAA biogenic C[C@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Nc1ccc(Br)cc1 1875306162 VXDRTIOXMVTZIT-LJQANCHMSA-N 457.290 5.977 0 50 JKAA CN(C[C@H](O)COc1cc(Cl)cc(Cl)c1)C(=O)NC[C@]1(Cc2ccccc2)C=CCCC1 1875346693 LUUHIRYJDOSLNL-WIOPSUGQSA-N 477.432 5.344 0 50 JKAA Cc1c(-c2nc(-c3ccc(OCc4ccncc4)cc3)nn2CC(F)(F)F)cnn1C1CCCCC1 1875347623 ACZNJDOZDDOGAP-UHFFFAOYSA-N 496.537 6.159 0 50 JKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(C)cc2)cc1 634004 WFNXXZHOFNWERT-DQEYMECFSA-N 456.933 5.461 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)n1 884563 MGHXJXBERGWBSA-CTNGQTDRSA-N 480.494 5.349 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)c(C)c1 1140064 QVSVQUXMEVMNKY-UHFFFAOYSA-N 461.008 5.488 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC[C@@H]4C)c(Cl)c3n2)cc1 1212418 XEJTWVYDRVOMDI-LBPRGKRZSA-N 452.864 5.092 0 50 JKAA Clc1ccccc1CSc1nnc2c(n1)O[C@@H](c1ccccc1Cl)Nc1ccccc1-2 2087057 DYYKIZUPZUVPCB-NRFANRHFSA-N 467.381 6.641 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CC[C@@H](c1ccccc1)C2 2091228 GFAVDZWGQRRJOA-LJQANCHMSA-N 468.018 6.420 0 50 JKAA COc1ccc(-c2cc(=O)oc3c(C)c(OCc4cc(OC)c(OC)c(OC)c4)ccc23)cc1 2133853 KAVUYDLTIFZVBN-UHFFFAOYSA-N 462.498 5.382 0 50 JKAA biogenic CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nc2sc(C)c(C)c2c1=O 2522462 TVSHKACCQAADFW-UHFFFAOYSA-N 490.654 5.953 0 50 JKAA Cc1sc(NC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)c(C(N)=O)c1-c1ccc(F)cc1 2772983 CZKFTCLVZZGNAK-PMACEKPBSA-N 450.579 6.001 0 50 JKAA COc1ccc(C(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1OC 2971543 JWLQYYRBOBMWDN-UHFFFAOYSA-N 464.346 5.460 0 50 JKAA CCc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1 2976374 JZAYHGCHTWASNP-KRWDZBQOSA-N 495.259 5.080 0 50 JKAA CCOc1ccc(NC(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1 2977477 MOSHYRVRXQZBDH-UHFFFAOYSA-N 455.392 6.180 0 50 JKAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCc1cccc(OC(F)(F)F)c1 12213445 GUWRPYVZNHWYDI-VWLOTQADSA-N 470.491 5.026 0 50 JKAA O=C(c1ccco1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 14967265 IMVDWMIHENRMCJ-LJQANCHMSA-N 461.539 5.364 0 50 JKAA O=C(NCCc1cccc(F)c1)c1cc2cc(C3(O)CCN(Cc4ccccc4)CC3)ccc2o1 14989092 LJZSRMKRPADTKS-UHFFFAOYSA-N 472.560 5.028 0 50 JKAA COc1ccc(NC(=O)COc2ccc(-c3cccs3)cc2CN2CCCC2)c(OC)c1 15002917 FLMPVGQSJKKWJV-UHFFFAOYSA-N 452.576 5.046 0 50 JKAA S=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccc2)CC1 16212704 BZCCXJXKGHAFCL-UHFFFAOYSA-N 481.581 5.669 0 50 JKAA Ic1ccc(OCCCCOc2ccc(I)cc2)cc1 16662209 UPOCNEMTSXPZBQ-UHFFFAOYSA-N 494.110 5.134 0 50 JKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)c1 20617568 SQICSJYHQUABFJ-UHFFFAOYSA-N 499.398 6.291 0 50 JKAA COc1ccccc1/C=C/C1=NN(c2cccc(Br)c2)[C@H](c2ccccc2OC)C1 22019112 VLWHGRLSTOWAFA-NSFRLNINSA-N 463.375 6.487 0 50 JKAA Cc1cc(C)c2oc(-c3cc(NC(=O)c4cc(Br)ccc4Cl)ccc3O)nc2c1 22215864 ICGJPBOIYYUZHU-UHFFFAOYSA-N 471.738 6.485 0 50 JKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 25901733 BDAFLQKUIBRTDC-IFMALSPDSA-N 457.730 6.484 0 50 JKAA Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C1=O 137825254 IGYJUWUTOCSWLQ-FDFHNCONSA-N 453.325 5.353 0 50 JKAA COc1ccc(C2=C(Sc3cccc(C(F)(F)F)c3)c3ccc(OC)cc3[S@]2=O)cc1 247947346 KDMSACVVPBXINL-WJOKGBTCSA-N 462.514 6.462 0 50 JKAA COc1ccc(C[C@H](C)N[C@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)cc1OC 584904366 LICYLSSNBDJWGY-HGNOBHRNSA-N 468.081 6.805 0 50 JKAA Cc1ccc(-c2nc(NC[C@@H](c3ccccc3)N3CCCCC3)c3oc(-c4ccccc4)nc3n2)cc1 825182676 LCXJTYQVSYGHRL-SANMLTNESA-N 489.623 6.899 0 50 JKAA C[C@@H](NC(=O)Cc1sc(-c2cccs2)nc1-c1ccccc1)c1ccc2c(c1)CC(=O)N2C 1875329598 FDYYIRBBYIDRKJ-MRXNPFEDSA-N 473.623 5.477 0 50 JKAA O=S(=O)(NCc1ccc(OC2CCCCC2)cc1)c1ccc(OCC2CCCCC2)cc1 1875343698 RMFOQFBCULAQQP-UHFFFAOYSA-N 457.636 5.836 0 50 JKAA CC(=O)N1CCC[C@@H]1c1nc(-c2ccc(NC(C)(C)C)cn2)nn1Cc1c(Cl)cccc1Cl 1875348317 MYHGVTDWKISCQY-OAQYLSRUSA-N 487.435 5.589 0 50 JKAA COC(=O)c1ccc(N2CCCC2)c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1 2332237386 YNBRITCBLNXKMJ-WYMLVPIESA-N 498.608 5.640 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc1 634674 FJQPZNYLPSVMRK-UHFFFAOYSA-N 453.614 5.723 0 50 JKAA COc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(OC)cc4)cc3)cc2)cc1 639646 CWVAJRBJXXPQFH-UHFFFAOYSA-N 496.567 6.583 0 50 JKAA Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Cl 1135337 UWIXOHMOYPNCRF-UHFFFAOYSA-N 451.939 5.147 0 50 JKAA C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)C1 1164464 JNOOIUZLCNWVLA-RILDOFPPSA-N 453.391 5.066 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4oc5ccccc5c4C)c3)nc2c1 1175414 AQDUGOWCHYCYQB-UHFFFAOYSA-N 455.539 6.293 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(I)cc2)cc1 1175932 GOHIDCSJTGEIAQ-UHFFFAOYSA-N 495.320 5.405 0 50 JKAA O=S(=O)(Nc1nccs1)c1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1 1180495 DZZZWMZBDVOBAJ-UHFFFAOYSA-N 494.001 5.951 0 50 JKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 1817559 JPAOWEWNSJSPHL-LBPRGKRZSA-N 496.635 5.481 0 50 JKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)c3)nc2c1 2308962 PEXMXBZUJQIECT-UHFFFAOYSA-N 479.989 6.154 0 50 JKAA Cc1c(OC(=O)c2ccc(F)cc2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc12 2320218 TVGRPWWQLZKLCW-UHFFFAOYSA-N 499.441 6.755 0 50 JKAA biogenic S=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)N(Cc1ccccc1)Cc1ccccc1 2732888 COTKPSFIBNMYJO-UHFFFAOYSA-N 481.452 6.637 0 50 JKAA COc1ccc(CCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](c2ccccc2)C3)cc1 2762419 GLJPMPXLONFFHG-NRFANRHFSA-N 477.626 6.166 0 50 JKAA CC[C@H](C)c1ccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1 2851637 OBVMFDRJWNFABR-NSHDSACASA-N 454.468 5.949 0 50 JKAA COc1c(F)c(F)c(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)c(F)c1F 2879678 KYRXDJZJTHPLPJ-UHFFFAOYSA-N 451.763 5.361 0 50 JKAA CC(C)c1ccc(OCC(=O)NCc2cccc(CNC(=O)COc3ccc(C(C)C)cc3)c2)cc1 9355171 WPMJGGGYTGBWDL-UHFFFAOYSA-N 488.628 5.324 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1cccc3ncccc13)CC2 12165539 HVQAATHVDBKNSM-SXOMAYOGSA-N 483.637 5.330 0 50 JKAA c1ccc(CCSc2nnc(C3CCN(Cc4cccs4)CC3)n2C[C@H]2CCCO2)cc1 12333590 MCEAEAMCIUQVIW-JOCHJYFZSA-N 468.692 5.233 0 50 JKAA CCC(=O)N(CC[C@@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)Cc1ccc(OC)cc1 12660776 OLDXQXRSEQAGNB-MHZLTWQESA-N 475.629 6.452 0 50 JKAA biogenic O=C(O)c1[nH]c2ccccc2c1C(c1c(F)cccc1Cl)c1c(C(=O)O)[nH]c2ccccc12 13153073 NZTSBRGJMKIXKW-UHFFFAOYSA-N 462.864 6.018 0 50 JKAA CCCN(Cc1nnc(-c2ccccc2)o1)C(=O)c1cc(C)nc2onc(-c3ccc4c(c3)OCO4)c12 13641625 UHNZCDIMVLDWHD-UHFFFAOYSA-N 497.511 5.029 0 50 JKAA CCCc1sc(N(C(=O)c2ccc(Cl)cc2Cl)c2ccc(OC)cc2)nc1-c1ccccc1 16133880 QRVXQRZRWOTCGE-UHFFFAOYSA-N 497.447 8.057 0 50 JKAA Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1Br 19891539 NAIDILAHEZBZFY-UHFFFAOYSA-N 458.739 5.659 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)sc2c1CCCC2 20168437 CLXIKCJIRQRUBM-UHFFFAOYSA-N 492.000 6.320 0 50 JKAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4ccc(F)c(F)c4)CC3)ccc2o1 20271029 SQYOLCRGHGTNIQ-UHFFFAOYSA-N 492.522 5.456 0 50 JKAA CC[C@@H]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)Nc2ccc(Cl)cc2Cl)C1 20563029 RXVRBWRUGZANOW-GFCCVEGCSA-N 477.417 5.808 0 50 JKAA CC(=O)n1cc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)c2ccccc21 25578121 VIYRZWNYJGMYES-AZGAKELHSA-N 476.363 6.851 0 50 JKAA CC1(C)CC(N2CC(O)=C(c3nc(-c4ccc(Br)cc4)cs3)C2=N)CC(C)(C)N1 252536819 JQBRUXZUWAEDPJ-UHFFFAOYSA-N 475.456 5.444 0 50 JKAA CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)ccc12 252695269 XNCWARJQFQVELM-AQYVVDRMSA-N 491.584 5.692 0 50 JKAA biogenic CCOC(=O)c1ccc(NC(=O)[C@@H](Sc2nnc3c(n2)[nH]c2ccccc23)c2ccccc2)cc1 253471042 KQCUBXVHXKQISE-QFIPXVFZSA-N 483.553 5.155 0 50 JKAA C[C@H]1C[C@@H](C)CN(CCC(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)C1 1772492308 UZYZRISMGTUDCJ-OPTDLSLHSA-N 457.699 5.878 0 50 JKAA O=S(=O)(Nc1cc(Cc2ccccc2)ccc1O)c1cccc(C(F)(F)CC(F)(F)F)c1 1875323904 CKTULRVKPVJBKI-UHFFFAOYSA-N 471.447 5.828 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3n2)cc1 649532 OPLKPJJCWMYTLQ-UHFFFAOYSA-N 496.823 6.267 0 50 JKAA COc1cc(NC(=O)COc2ccc(Br)cc2)ccc1NC(=O)c1cc2ccccc2o1 677934 DKTRLDRELVBKFO-UHFFFAOYSA-N 495.329 5.474 0 50 JKAA Cc1ccc(C(=O)Nc2cccc(-c3nnc(SCC(=O)Nc4ccccc4Cl)n3C)c2)cc1 694097 BXKGDIYZHPGINJ-UHFFFAOYSA-N 492.004 5.427 0 50 JKAA Cc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c(C)c1 1168000 WHQSSVUZHGGIMC-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA COc1ccc(C(=O)[C@H](OC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)cc1 2751343 NVTMBEHSRMCTNZ-RUZDIDTESA-N 485.458 5.600 0 50 JKAA CCN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(COc4ccc(Cl)c(Cl)c4)o2)N3)C1 2785303 QCVIRPUYBZGICY-HXUWFJFHSA-N 478.401 5.459 0 50 JKAA FC(F)(F)c1cc(-c2cccs2)nc(-n2nc(-c3ccc(Cl)s3)cc2C(F)(F)F)n1 2803275 ZLVUOICGZRUINF-UHFFFAOYSA-N 480.846 6.810 0 50 JKAA CCCCCCOc1cccc(NC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)c1 3622370 RCEWRWNGHMMLKV-UHFFFAOYSA-N 473.422 5.455 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccc3c(c1)OCO3)C2 12245702 KXDKCWAVPXZSCS-QHCPKHFHSA-N 495.000 5.154 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc3ncccc23)CC1 12513585 KUEBJFLETGULPU-GDLZYMKVSA-N 485.603 5.871 0 50 JKAA O=C(c1cccc(-c2ccccc2)c1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 12592235 QQIZUBREUHKBGK-UHFFFAOYSA-N 453.504 5.830 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccccc2)cc1 12628530 XDGSRNRKVVBFTR-KDURUIRLSA-N 450.608 5.215 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCC(C)(C)C)cnc2n1Cc1ccco1 14742534 ZSUJMMWGYYWHFB-UHFFFAOYSA-N 460.534 5.175 0 50 JKAA Fc1ccc(CSc2nnc(C3CCN(Cc4ccsc4)CC3)n2C[C@@H]2CCCO2)cc1 14984682 PUFXDYREAVZXEG-QFIPXVFZSA-N 472.655 5.330 0 50 JKAA O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)NC1CCCCC1 16399680 WROFRSXNMJZMKI-UHFFFAOYSA-N 461.425 5.384 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@]2(OC(C)=O)C1)C1=CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3 25553059 PQUXPZGXDZDGDJ-DXNDRDORSA-N 496.732 7.731 0 50 JKAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccccc2OC)CC1 39358302 JWBHAWBJNZSFGX-GDLZYMKVSA-N 473.661 5.062 0 50 JKAA CCOP(=O)(OCC)C(C/C=C/c1ccc(-c2ccccc2)cc1)P(=O)(OCC)OCC 44123975 MNKBIJNYSUMHKB-OUKQBFOZSA-N 480.478 7.615 0 50 JKAA CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1nc3ccccc3s1)CC2 55154703 NUBDUONRKCZHEX-FTJBHMTQSA-N 487.625 5.313 0 50 JKAA C[C@@H]1CCCCN1C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 101191752 QOWDZCORUJVAOD-NTZNESFSSA-N 477.350 5.382 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5OC([C@H]6C[C@H](C)CN6C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 257199114 SUEGNJCEKLWPFO-JDOCZKETSA-N 495.704 6.037 0 50 JKAA Cc1ccc(-c2nc(NC[C@H](c3cccs3)N3CCOCC3)c3oc(-c4ccccc4)nc3n2)cc1 825182697 NFJLDDUMIOJCHI-JOCHJYFZSA-N 497.624 5.807 0 50 JKAA CN(C(=O)C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)[C@@H]1CCCN(c2ncnc3c2SCCC3)CC1 1875337843 HCYKNNCLDJNARV-KJJMTIBFSA-N 456.700 5.329 0 50 JKAA O=C(N[C@@H](c1ccccc1)c1ccncc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862206 MYEKNZABAWGYER-PMERELPUSA-N 496.574 5.456 0 50 JKAA Fc1ccc(Oc2csc(-c3nc(-c4cc5cc(Br)ccc5[nH]4)no3)c2)cc1 2325878286 KBKJHQLUKXRJJO-UHFFFAOYSA-N 456.296 6.640 0 50 JKAA CC(C)C(NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)C(C)C 670199 ZPMWUXBYGFYWAA-UHFFFAOYSA-N 464.631 5.493 0 50 JKAA CCOc1ccc(NC(=O)Cn2c(-c3ccc(OC)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 1114882 PJYKZXKAQVIHBI-UHFFFAOYSA-N 489.597 5.050 0 50 JKAA CCc1cc(C(=O)OC)c(NC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)s1 1121546 DXRDYJDQUSTTGO-UHFFFAOYSA-N 476.627 5.436 0 50 JKAA CC1(C)CC(=O)c2cc(C(=O)Nc3ccccc3Cl)c(=O)n(-c3ccc(Cl)cc3)c2C1 1139020 ZKRFSWMZQSSWID-UHFFFAOYSA-N 455.341 5.552 0 50 JKAA O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 1143186 SBAGGQINTLURPF-UHFFFAOYSA-N 493.401 5.519 0 50 JKAA S=C(Nc1ccc(NC(=S)c2ccc3ccccc3n2)cc1)c1ccc2ccccc2n1 1154370 AYCIYEWEMUDGFF-UHFFFAOYSA-N 450.592 6.358 0 50 JKAA COc1ccccc1NC(=S)N[C@@H](NC(=O)c1cccc2ccccc12)C(Cl)(Cl)Cl 1232951 HYIWFEMGXNNKDK-LJQANCHMSA-N 482.820 5.261 0 50 JKAA CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1 1749126 AZUAZWWMMPUQHO-UHFFFAOYSA-N 463.006 6.189 0 50 JKAA COc1ccc(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(OC)cc2)cc1 1795013 NGCZVEKTGRKDHU-UHFFFAOYSA-N 487.625 6.224 0 50 JKAA CC1=CC(C)(C)N(Cc2ccc(CN3c4cc(C)ccc4C(C)=CC3(C)C)cc2)c2cc(C)ccc21 2066096 GXMZQABLXLJBNS-UHFFFAOYSA-N 476.708 8.708 0 50 JKAA CCn1cc([C@@H](C)NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccc(Br)cc23)c(C)n1 2112325 MPNJBIKLYQIGOE-QGZVFWFLSA-N 491.433 6.297 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 2549287 MQCXTWNSUAWRMY-UHFFFAOYSA-N 471.460 5.015 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3ccc(F)cc3)n2)sc2c1CC[C@@H](C)C2 2791700 FBSYLYUVXWWOHU-CQSZACIVSA-N 485.606 5.377 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 2850774 QRWSGEXXIPCBPR-CQSZACIVSA-N 454.309 6.173 0 50 JKAA CCCOc1ccc(C(=O)Nc2scc([C@H]3COc4ccccc4O3)c2C(=O)OCC)cc1OC 2862271 IVQIORBIQHLXTA-JOCHJYFZSA-N 497.569 5.487 0 50 JKAA Cc1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1C 2978759 VFALTAVCQOGATG-UHFFFAOYSA-N 489.062 5.061 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2cc(C)ccc2C)cc1 2982104 JFMOHSUVQKGQGJ-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA O=C(NC(=S)N(c1ccccc1)c1ccccc1)c1cc(I)ccc1Cl 2985620 AEIIJARHXFUASO-UHFFFAOYSA-N 492.769 5.798 0 50 JKAA CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCCOc1ccccc1 2994315 XPDSBMHKLMZGEV-HAVVHWLPSA-N 477.944 5.931 0 50 JKAA CCOc1ccccc1-c1n[nH]c(SCC(=O)N2c3ccccc3Sc3ccccc32)n1 6573740 CYBZUOZWKPKWOI-UHFFFAOYSA-N 460.584 5.792 0 50 JKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2cc(Cl)ccc2Cl)c(OC)c1 6924581 PWKWZSGFQUFQBB-NRFANRHFSA-N 461.776 7.020 0 50 JKAA O=C1OC(c2ccccc2)=N/C1=C\c1ccc(OCCOc2ccc(Br)cc2)cc1 7017953 YYTMCPCDZLEISX-JWGURIENSA-N 464.315 5.251 0 50 JKAA Nc1c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)sc2nc3c(cc12)N1CCC3CC1 8591060 KLHNCJBQJMQVFV-UHFFFAOYSA-N 452.889 5.500 0 50 JKAA Cc1ccc(OCC(=O)Nc2ccc3nc(SCCOc4ccccc4)sc3c2)cc1 8830916 HFWGANSHPDPHCX-UHFFFAOYSA-N 450.585 5.793 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)N(C)C(=O)CC(C)C)c1 11813698 XFORYGAMUWKZGD-KYGIIIMWSA-N 480.624 5.202 0 50 JKAA C[C@H](Cc1ccccn1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 11912769 KXAPOAUTHVXDFO-XMMPIXPASA-N 471.645 5.088 0 50 JKAA CSc1ccccc1C(=O)N1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 12039091 ZVIBRPRULYJFGX-QHCPKHFHSA-N 496.673 5.845 0 50 JKAA Cc1cc(=O)c(C(=O)NC(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccsc1)C2 12158463 FACUBLUKDONVNN-FQEVSTJZSA-N 478.561 5.754 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@H](C)CC(C)C)cnc2n1C[C@@H]1CCCO1 14744538 LRFMIMYJDNUXRR-NQIIRXRSSA-N 478.593 5.101 0 50 JKAA CCn1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c(C)n1 15004143 FAKBAMYRESLSFP-DEOSSOPVSA-N 468.642 5.008 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1)Nc1cccc(Cl)c1Cl 16345514 RMRUSFQAUDNMKL-UHFFFAOYSA-N 494.444 5.885 0 50 JKAA O=C1[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 18157384 IKVVNVZYSFCTFY-BAAZAXTHSA-N 469.540 6.829 0 50 JKAA COc1cc(Nc2nc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)cs2)c(OC)cc1Cl 22033192 YWXYMVOENXREOR-UHFFFAOYSA-N 491.956 6.025 0 50 JKAA O=C(c1ccc(Br)cc1)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 25577412 FASBCGDNEYSTPI-SQHAQQRYSA-N 483.365 6.355 0 50 JKAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 25579534 JQNWBXDIDUKDNB-CQSZACIVSA-N 489.694 5.518 0 50 JKAA COc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 101360512 JEVRMEYXWUTABV-ZVBGZEEKSA-N 475.544 5.321 0 50 JKAA Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc3ccccc3nc2Cl)C1=O 138591092 MCHXRCKPXYDWTL-KMDXXIMOSA-N 469.928 5.248 0 50 JKAA CCCC[Sn](CCCC)(CCCC)OS(=O)(=O)c1ccc2ccccc2c1 169808439 MEMOYGUFVPBMMW-UHFFFAOYSA-M 497.289 6.891 0 50 JKAA CCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4[C@H]3c3ccccc3)ccc12 257173733 VYBJTOSVDAFBJG-TUMTZTIRSA-N 475.585 5.019 0 50 JKAA CN(C)c1nc2ccccc2cc1[C@H]1CC(=O)Nc2cccc3c2c1cn3Cc1cccc(F)c1 409415713 ZMUJSSVZGQWASG-OAQYLSRUSA-N 464.544 5.917 0 50 JKAA biogenic FC(F)(F)[C@@H]1CCC[C@@H](Cc2nc(-c3nccs3)nn2-c2cc(Cl)cc(Cl)c2)O1 1875349117 NICMHQFLLHCGEE-KBPBESRZSA-N 463.312 5.740 0 50 JKAA COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cccc(OCC(=O)Nc3ccccc3)c2)cc1 637775 QTGYXCXTKROWBS-MUUNZHRXSA-N 479.536 5.484 0 50 JKAA NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1csc2c1CCCC2 648902 AALQIXPAZXCSFI-UHFFFAOYSA-N 451.400 6.013 0 50 JKAA Cc1c(NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C 1073543 JJCCRUYKPPDQJG-UHFFFAOYSA-N 492.579 5.739 0 50 JKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2CC)cc1 1122576 FSNRMSVQOMHLRN-OAHLLOKOSA-N 478.540 5.750 0 50 JKAA CCOc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2NC(=O)c2ccc(OC)cc2)cc1 1143398 QTBMJIFHGMKLMX-UHFFFAOYSA-N 459.329 5.905 0 50 JKAA O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1F 1163637 ZKBPSBQTFIVDHK-UHFFFAOYSA-N 485.339 5.101 0 50 JKAA COc1cc(NC(=S)NC(=O)/C=C/c2ccccc2)ccc1NC(=O)c1cc2ccccc2o1 1182540 UCMYKVDNQONYGX-SDNWHVSQSA-N 471.538 5.220 0 50 JKAA COc1cccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1 1305680 JJYDEDZLMOLEMZ-UHFFFAOYSA-N 453.365 5.393 0 50 JKAA CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)N1c2ccccc2Sc2ccccc21 2189946 TWTXTVAMKIFEPY-HXUWFJFHSA-N 483.622 6.217 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)cc1Cl 2237784 OQZUQYNNTOEUEQ-UHFFFAOYSA-N 487.972 5.363 0 50 JKAA O=C(Oc1ccc2ccccc2c1-c1c(OC(=O)c2ccccc2)ccc2ccccc12)c1ccccc1 2556273 DYTFOMFSASUHEX-UHFFFAOYSA-N 494.546 8.098 0 50 JKAA COc1cccc(-c2cc(C(=O)N[C@H](C)c3ccc(Cl)cc3)c3cc(Br)ccc3n2)c1 2777046 PLAPIUPIZCDLEE-OAHLLOKOSA-N 495.804 6.817 0 50 JKAA CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1[C@@H](C)Oc1ccccc1 2842210 OLKHAPHCIAOBFL-GOSISDBHSA-N 488.638 6.360 0 50 JKAA O=C(Nc1ccccc1Sc1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 2856724 YHQGMYKMHFXJQZ-UHFFFAOYSA-N 470.591 5.016 0 50 JKAA CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 2862159 NGNRAOCWWOASIX-HSZRJFAPSA-N 480.347 6.244 0 50 JKAA Cc1c(NC(=O)c2cc(I)ccc2Cl)cccc1-c1nc2ccccc2o1 2986582 LZBKORBBKKMKSG-UHFFFAOYSA-N 488.712 6.314 0 50 JKAA COC(=O)COc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 2999496 GRXKLVJEWWYKRI-UHFFFAOYSA-N 465.962 5.432 0 50 JKAA CCc1cccc(C(C)(C)C)c1NC(=S)N/C=C(\c1ccccc1)[S@@](=O)Cc1ccccc1 5734202 FAQVSTDZNOROOV-BAWJEBPFSA-N 476.711 6.780 0 50 JKAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Oc2ccc3ccccc3c2)cc1 8449797 CCXOOWAPUQRHCZ-LYBMHKGZSA-N 493.562 7.029 0 50 JKAA COc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)cc1 8738552 VRRBHWSIFXGQHX-NTEUORMPSA-N 494.332 5.228 0 50 JKAA COc1cc([C@@H]2c3c(c4ccccc4oc3=O)Nc3ccc4ccccc4c32)cc(OC)c1O 10059068 JCZZTFZVMWEZQK-QHCPKHFHSA-N 451.478 5.906 0 50 JKAA Cc1cc(C(=O)Nc2ccccc2-c2nc(CNC(=O)c3ccc(F)cc3F)c(C)o2)c(C)o1 11975315 FUYZEMKZAXPFKI-UHFFFAOYSA-N 465.456 5.320 0 50 JKAA COC(=O)c1sc2nc(CN3CCCC[C@H]3c3cccnc3)ccc2c1NC(=O)c1ccoc1 12135150 UPNCKRWUPSMWTC-FQEVSTJZSA-N 476.558 5.050 0 50 JKAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccc(Cl)cc2)C4)cs1 12325758 PMESEOCENSKGEG-KBXCAEBGSA-N 485.078 5.175 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 12429165 RABOLEQGBDXTNT-SQOUKIGZSA-N 492.973 6.143 0 50 JKAA CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccccc2F)c1C 13941921 LUKRJUYGWZIVFQ-UHFFFAOYSA-N 484.593 5.780 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(O)c(Cl)c2)CC1 14964627 KOGGZXXVDSUUTR-MHZLTWQESA-N 490.047 5.569 0 50 JKAA CCC(CC)C(=O)N(Cc1cc2cc3c(cc2nc1-c1cc(OC)ccc1OC)OCO3)C1CC1 14991014 CJKRSOPPQGJJDF-UHFFFAOYSA-N 476.573 5.575 0 50 JKAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(N3CCN(c4ccccc4O)CC3)CC2)c1 15003827 UBRJOGYFYRZXMC-UHFFFAOYSA-N 498.671 5.145 0 50 JKAA Cc1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1C 16350133 HZAKAQNXFGFJNR-UHFFFAOYSA-N 466.647 5.176 0 50 JKAA Clc1ccc(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2cccs2)cc1Cl 16671453 QSDPQZJKJUFRSM-GOSISDBHSA-N 452.204 7.173 0 50 JKAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1sc2ccccc2c1Br 25695180 AONKTMJWKMQBEI-UHFFFAOYSA-N 464.381 5.025 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 43758045 WLNARFZDISHUGS-PCUWWITNSA-N 486.737 7.804 0 50 JKAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3Cl)C2)c1 170615713 ZLNNSGHAVHGPMX-DEOSSOPVSA-N 470.978 5.206 0 50 JKAA CCc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(C)cc2C)cc1 245343443 OYNYZNBBLVYGBH-QQNWGBJXSA-N 471.626 5.665 0 50 JKAA C[C@H](CCC[C@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253499541 UUJFMJBANZOMSO-IEMPUWCBSA-N 464.734 7.640 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C 257358415 UDXDFWBZZQHDRO-UYGQNXTOSA-N 468.766 8.596 0 50 JKAA Cc1cc(=O)c(C(=O)O)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccc3nccnc3c1)C2 299784928 PVOHWVRYVOEVLE-NRFANRHFSA-N 483.471 5.196 0 50 JKAA O=C1C[C@@H](c2cccc(OCc3cccnc3)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415534 NWPINIHXWLQLKR-VWLOTQADSA-N 477.539 6.277 0 50 JKAA CCCN(Cc1ccc(OCC)c(OCC)c1)C(=O)NCc1ccc(-n2cnc3ccccc32)cc1 1875336780 HIPDALZSDASMPN-UHFFFAOYSA-N 486.616 5.945 0 50 JKAA C[C@H](C(=O)N1CCc2ccccc2[C@H](NC(=O)C(C)(C)OCC(F)(F)F)C1)c1ccc(Cl)cc1 1875347719 WVMHBJJKAZIHNQ-HRAATJIYSA-N 496.957 5.043 0 50 JKAA CC(C)[C@@H]1C[C@@H](Cc2nc(-c3cncc(Br)c3)nn2-c2ccc3ccccc3c2)CCO1 1875348959 IJQZINUCNYSJCF-UUOWRZLLSA-N 491.433 6.239 0 50 JKAA Cc1ccc(COc2ccc(C[C@H](C)NC(=O)N[C@H]3Cc4n[nH]cc4[C@@H](C(F)(F)F)C3)cc2)cc1 1875352175 WHZBYLGJGCGNIZ-WGGBDISSSA-N 486.538 5.188 0 50 JKAA O=C(NCc1cccc(Cl)c1)c1cc(-c2ccccn2)nc2ccc(Br)cc12 1074012 ABSHSXJBGUPDGZ-UHFFFAOYSA-N 452.739 5.643 0 50 JKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](C)Oc1cccc(Cl)c1 1116474 XOULMGUOOCYJTN-HOTGVXAUSA-N 473.356 5.805 0 50 JKAA COc1ccccc1[C@H](CCNS(=O)(=O)c1ccc(C)cc1)c1ccc(OC(C)C)cc1 1120854 VTNIJPQQDKJTOG-XMMPIXPASA-N 453.604 5.291 0 50 JKAA biogenic CSc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1133514 UCIAUYBGVPJOLG-UHFFFAOYSA-N 468.644 5.674 0 50 JKAA O=C(COc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1)c1ccccc1 1153354 DKUKCTQHZDGJNM-RAWLKHAVSA-N 485.539 5.345 0 50 JKAA COc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1Cl 1172278 HZSHIJSUTPTGDC-UHFFFAOYSA-N 499.803 5.489 0 50 JKAA CCOc1ccc(Cl)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)Cl)cc12 1430038 GNOKCKURNYRUJA-UHFFFAOYSA-N 493.359 5.217 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccncc2)cc1 1474823 BDKSDYVBBGVKSG-UHFFFAOYSA-N 470.385 5.675 0 50 JKAA COc1cccc(NC(=O)CSc2nc3sc(-c4ccccc4)cc3c(=O)n2-c2ccccc2)c1 1803395 AETMYTUZOSCULZ-UHFFFAOYSA-N 499.617 5.854 0 50 JKAA COc1c(Br)cc2ccccc2c1-c1c(OC)c(Br)cc2ccccc12 1859867 DFTUKDIMHCCQIT-UHFFFAOYSA-N 472.176 7.202 0 50 JKAA in-vitro COC(=O)c1c(NC(=O)OCC2c3ccccc3-c3ccccc32)sc(C)c1-c1ccccc1 2029497 FKQAPEVBRODYKD-UHFFFAOYSA-N 469.562 6.871 0 50 JKAA COc1ccc2ccccc2c1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 2073828 XNAJMEYDZDLGLW-AREMUKBSSA-N 478.577 6.496 0 50 JKAA O=C(O)c1ccc2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)nc2c1 2185943 MKRJYIZRCZUXDY-UHFFFAOYSA-N 484.147 6.187 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cccc(Br)c1 2219896 DSRPHHWEBAOTHT-UHFFFAOYSA-N 468.332 5.090 0 50 JKAA Clc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)O2)[C@@H](c2cccs2)N2NC=NC2=N1 2245288 NHTDUBIZKDIOPE-RTWAWAEBSA-N 497.805 5.968 0 50 JKAA O=C(c1cn(CCCCn2cc(C(=O)C(F)(F)F)c3ccccc32)c2ccccc12)C(F)(F)F 2838269 GIMSBUVDPSQWRB-UHFFFAOYSA-N 480.408 6.566 0 50 JKAA O=C(Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccc(Cl)cc1Cl 2982582 OHXHEMLDSLVDSO-UHFFFAOYSA-N 475.375 7.016 0 50 JKAA O=C(c1ccc(CSc2nc3ccncc3n2Cc2ccccc2)cc1)N1CCCCCC1 8606443 UMQFSTYBCRMDOO-UHFFFAOYSA-N 456.615 5.788 0 50 JKAA COc1cc(CN2CCC[C@H](C(=O)N3CCc4ccccc4C3)C2)ccc1OCc1ccccc1 9933457 HFDOZWGTNPWQKV-MHZLTWQESA-N 470.613 5.071 0 50 JKAA Cc1cc(C)n(CCC(=O)N(Cc2cccc(OC3Cc4ccccc4C3)c2)C2CCCC2)n1 12155553 QJYSHQAFTKIZAU-UHFFFAOYSA-N 457.618 5.408 0 50 JKAA O=S(=O)(c1ccc(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccccc2)cc1)C(F)F 13550209 GMWODJNVUONHEQ-OAQYLSRUSA-N 491.357 5.801 0 50 JKAA CCn1ncc(/C=C2/Sc3nnc(C(F)(F)Cl)n3N=C2c2ccc(Cl)cc2Cl)c1C 20608342 CYFFBPDZDXPXQS-MKMNVTDBSA-N 489.766 5.797 0 50 JKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25576738 HDUQKCGLXVHXDZ-LSYYVWMOSA-N 497.392 6.663 0 50 JKAA O=C1[C@H](CCO)CCC1(CC/C=C/CSc1ccccc1)CC/C=C/CSc1ccccc1 43762905 FEFNTLBFKFNBOK-BPWAKYIDSA-N 480.739 7.592 0 50 JKAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 100560134 GWNAZGKJKWKYQR-HUUCEWRRSA-N 460.477 5.010 0 50 JKAA C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 136302578 QGJZLNKBHJESQX-GJFFIUGJSA-N 456.711 7.090 0 50 JKAA CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 137838240 DIDRDADLVCXBRP-JIMJEQGWSA-N 490.531 5.064 0 50 JKAA CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 229619197 QUJRAPHNHYOQJU-LDVJMBRRSA-N 462.977 5.044 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)c3cnn(C(C)C)c3n2)cc1 1776004435 KLZPDHCSQQXSDV-UHFFFAOYSA-N 489.004 6.412 0 50 JKAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3c(C)n(C)c4ccc(OCC(C)C)cc34)nc2-c2ccccc2)o1 1848443414 PLPODSDAUDRCMD-UHFFFAOYSA-N 483.568 6.213 0 50 JKAA O=C(N[C@@H](CCc1nc(COc2ccc(Cl)c(F)c2)no1)C(F)(F)F)OCc1ccccc1 1875320666 UNWUAOXIRPPGHT-KRWDZBQOSA-N 487.837 5.231 0 50 JKAA Cc1cccc(COc2ccc(CNC(=O)Nc3ccccc3-c3nnnn3C(C)C)cc2)c1 1875351372 TZSCPOJAQHDNDN-UHFFFAOYSA-N 456.550 5.130 0 50 JKAA Cc1cccc(/C=C/c2cc(C(=O)N(C)Cc3cncn3C)c3cc(Br)ccc3n2)c1 2325855848 RHJZLHMGQKYDPL-VQHVLOKHSA-N 475.390 5.482 0 50 JKAA COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc4c(c3)ncn4C)CCC(=O)N2c2ccc(C)cc2)cc1 2325873432 HBFNWKOFOJFXGD-YIXXDRMTSA-N 468.557 5.013 0 50 JKAA CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccc(Cl)c3)[C@@H](c3cccs3)C2)cc1 1053003 WFEDMAHPRKXUHJ-HXUWFJFHSA-N 474.007 5.155 0 50 JKAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(F)c2)n1-c1ccccc1 1074634 BHJDCHOVBVVSDK-UHFFFAOYSA-N 492.576 5.423 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)cc1 1113093 ROWJFHDLTCJERK-UHFFFAOYSA-N 465.358 5.120 0 50 JKAA O=C1N=C(O)[C@@](CCc2ccncc2)(Cc2ccccc2)C(=O)N1c1ccc(Br)cc1 1115386 DFAQYXPSDARAOV-XMMPIXPASA-N 478.346 5.129 0 50 JKAA Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)COc1ccc(Cl)cc1Cl 2184382 WTNNKNUBLRCURZ-UHFFFAOYSA-N 473.381 6.508 0 50 JKAA CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1 2220098 GGTSPQNYNDJIRI-KRWDZBQOSA-N 459.575 5.033 0 50 JKAA C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(=O)NC(c1ccccc1)c1ccccc1 2337115 QYZSCOZGOQYYRS-HXUWFJFHSA-N 484.669 6.166 0 50 JKAA O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 2575637 NVROSHMPZXMHHP-INIZCTEOSA-N 470.352 5.918 0 50 JKAA in-vitro COc1cc(-c2nnc([C@H](C)n3nc(C(F)F)c(Br)c3C)o2)ccc1OC(F)F 2804330 DHTCHNDMCBUGCD-QMMMGPOBSA-N 479.228 5.161 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CSc2ccccc2)cc1 2851099 FQQXVCANPNGJMP-UHFFFAOYSA-N 452.601 5.016 0 50 JKAA O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(-c2nnc(-c3ccccc3)o2)c1 2880802 PQGYKCHHQOTTER-UHFFFAOYSA-N 469.504 6.266 0 50 JKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 6270594 UXYDCXFBYVNQNW-UHFFFAOYSA-N 478.957 6.185 0 50 JKAA Cc1ccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(Br)cc2)nc1 8845968 KIEMNOXFSZTTHH-HXUWFJFHSA-N 465.278 5.148 0 50 JKAA Cc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 9057572 DFHGNCNEPWGAKS-UHFFFAOYSA-N 472.614 5.392 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(CCCc1ccccc1)CC2 11998712 LXYHIFOZFVWUES-FTJBHMTQSA-N 460.643 5.214 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(OC)c2OC)cc1 12195759 PALBUUIYSYRYJD-SQJMNOBHSA-N 450.922 5.608 0 50 JKAA CCn1nc(C)c(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1C 14978717 AEVDEMNGPTXRQF-VWLOTQADSA-N 483.056 5.362 0 50 JKAA O=C(/C=C/c1cccc(F)c1)N(Cc1ccc(OCc2cccs2)cc1)C[C@H]1CCCO1 14987264 AYMXVPWYJFPQNB-XOJVXBCLSA-N 451.563 5.687 0 50 JKAA Cc1cc(-c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3cc(Cl)ccc3n2)c(C)s1 16392285 FWNNZPLXMUTYNV-UHFFFAOYSA-N 478.002 6.399 0 50 JKAA Fc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 19893326 KANOADBCFHCFJN-IRLDBZIGSA-N 492.175 7.137 0 50 JKAA Cc1ccc([C@@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)s1 20407511 FZMPAMLBWRMYRI-INIZCTEOSA-N 451.520 6.268 0 50 JKAA O=C1[C@H]2[C@@H](c3cc4ccccc4nc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 229993899 MBCNFBVUAFGFST-YTFSRNRJSA-N 473.891 5.078 0 50 JKAA CCn1cc(Br)c(C(=O)OC[C@@]23CO[C@@H]4c5ccccc5O[C@](C)(C[C@@H]2C)[C@H]4[C@@H]3C)n1 239231162 VBAFVMCTAYYKPV-UZNNTMBUSA-N 489.410 5.023 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cccs4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1OC 239386642 PVAVBQFUYHIDFC-VGSWGCGISA-N 461.370 6.314 0 50 JKAA CN(C)c1cccc(C2=NN(C(=O)/C=C/c3ccccc3)[C@H](c3ccc(Br)cc3)C2)c1 252496429 PHXZCEJEBREPLV-CVYRBCPQSA-N 474.402 5.906 0 50 JKAA COc1ccccc1[C@H](CC(=O)N1CCCCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 253413234 UERLFXSLDYZDOE-NRFANRHFSA-N 499.563 5.414 0 50 JKAA biogenic COc1c2c(cc3c1[C@H](c1ccco1)CC(=O)O3)C=CCCCC(=O)CCC[C@H](C)OC2=O 254518407 HDNRNUXKLQQPKY-LPHOPBHVSA-N 452.503 5.211 0 50 JKAA biogenic CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@H](OCc5ccccc5)CC[C@@]4(C)[C@H]3CC[C@@]21C 257350530 YFIHVSLRBGANCG-YKVUTXLFSA-N 488.800 9.635 0 50 JKAA CC(=O)OC[C@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257350570 YMUBNMQWOJKNJR-SGFXXNQFSA-N 462.627 5.072 0 50 JKAA Cc1ccccc1CNc1ccccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2C(C)(C)C 1875346485 FJWCPNKOLVRWIL-UHFFFAOYSA-N 467.617 6.545 0 50 JKAA COCCOc1ccccc1-c1nc(-c2coc3cc(C)ccc23)n(-c2ccc(OC)nc2)n1 1875348592 WHZIRPLPKKDYCS-UHFFFAOYSA-N 456.502 5.085 0 50 JKAA COc1cccc(COc2cccc(NC(=O)c3ccc4cccc(Br)c4c3)c2C)c1 1875359581 JYLBSFNQKUQHIR-UHFFFAOYSA-N 476.370 6.751 0 50 JKAA Cc1cc(C)c(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c(C)c1 1140045 XJKZZILBJJJXQL-UHFFFAOYSA-N 456.995 5.484 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1206214 XXMYLAILFFWRTG-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 2727232 QOBQZWRXQJLLHS-UHFFFAOYSA-N 491.396 6.353 0 50 JKAA Cc1c(C(=O)OC(C)C)sc(NC(=O)c2sc3ccccc3c2Cl)c1C(=O)OC(C)C 2748793 YGJAEHIWRJZDBZ-UHFFFAOYSA-N 480.007 6.307 0 50 JKAA CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 2860702 IEWZHGFSYCHAOY-SANMLTNESA-N 453.538 6.026 0 50 JKAA CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1F 2884454 OFKIFGXFRFTGOU-UHFFFAOYSA-N 453.568 5.267 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4Br)c3)nc2c1 2979018 RBAPUNJPTQGMRY-UHFFFAOYSA-N 480.387 6.001 0 50 JKAA O=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1N=C(C(F)F)C[C@]1(O)C(F)F 8455579 XMNHFBIXMAYCEF-NRFANRHFSA-N 496.258 5.085 0 50 JKAA O=C(NC[C@@H]1CCCN(Cc2cccn2-c2cccnc2)C1)c1ccc(-c2ccccc2)cc1 11665296 LNKRSTSKTHNXGW-QHCPKHFHSA-N 450.586 5.181 0 50 JKAA O=C(Cc1ccsc1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 11973934 XSRIAMMWZWWSSC-OAQYLSRUSA-N 491.634 5.761 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cccc3ncccc13)CC2 12027516 NPLRHJIGWUXFKB-SXOMAYOGSA-N 483.637 5.330 0 50 JKAA C[C@@H](CN1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1)c1ccccc1 12135258 BGWSLEOHIYNAMM-NGQVCNFZSA-N 467.657 5.813 0 50 JKAA COc1cccc(C[C@H](C2CCN(Cc3ccc(OC)c(C)c3)CC2)N(C)C(=O)c2ccccn2)c1 12159896 NPJAMELBQNCYOT-MUUNZHRXSA-N 487.644 5.003 0 50 JKAA C[C@@H](c1cccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NCc1ccncc1 12167560 AOIYZTMGLWBVNY-NRFANRHFSA-N 471.626 5.698 0 50 JKAA O=C([C@H](Cc1ccc(O)cc1)c1ccccc1)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 12456944 VQZZABCQEJZNFI-HHHXNRCGSA-N 499.994 6.166 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCc4c[nH]c5ccc(Cl)cc45)c3n2)cc1 13961347 KWIYWHFVWZFDRW-UHFFFAOYSA-N 479.918 5.750 0 50 JKAA COc1ccccc1CNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14748639 VBYZDSYZQCXEKF-RBJSKKJNSA-N 484.640 5.017 0 50 JKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1ccccc1NC(=O)c1ccccc1SCc1ccccc1 16193087 WFFRWUREKXVZHK-OYRHEFFESA-N 458.627 6.634 0 50 JKAA CCOC(=O)c1ccc(/N=c2/oc3ccccc3nc2Nc2ccc(C(=O)OCC)cc2)cc1 17111382 MCFCZFXPKRONIU-ZZIIXHQDSA-N 457.486 5.157 0 50 JKAA O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1ccc(COc2cc(Cl)ccc2Cl)o1 18197040 XTGBXGWFTFSIIG-UHFFFAOYSA-N 486.399 6.540 0 50 JKAA Cc1cccc2c(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)cc(-c3ccccc3)nc12 20418368 SGRZBPBPXTYEKF-OAHLLOKOSA-N 455.583 5.748 0 50 JKAA Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](C)N2C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 20606163 WWIGFOIFFCLXRP-YVEFUNNKSA-N 474.512 5.053 0 50 JKAA O=C1[C@@H]2C(c3ccccc3)=C(c3ccccc3)[C@@H]2C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 216021504 MACHLCPQSPAGCK-QJUFBTIRSA-N 464.564 6.519 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239305901 GEGJQTMGEAKWLA-DYIJDPQUSA-N 476.532 5.289 0 50 JKAA O=C(Nc1ccccc1)c1ccccc1Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1 239762139 CKYANEONVJJCJG-UHFFFAOYSA-N 495.380 7.055 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3cccc(OC(F)F)c3)C2=C1O 888089984 SUJQTUSLGGFGDL-HSZRJFAPSA-N 479.527 6.139 0 50 JKAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Br)CC2)cc1Cl 1875302792 HMWFLMFSYVRRHR-UHFFFAOYSA-N 498.657 5.229 0 50 JKAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)NC(C)(C)c1ccc(C(F)(F)F)cc1 1875329593 DYMRUQBBQNXMAE-UHFFFAOYSA-N 468.928 6.368 0 50 JKAA COc1cccc([C@H](NC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)n2)c2ccco2)c1 2325895245 KIHOWKIMDDMZAV-QFIPXVFZSA-N 455.436 5.321 0 50 JKAA Cc1ccccc1OCC(=O)Nc1ccc(-c2ccc(NC(=O)COc3ccccc3C)cc2)cc1 701898 IZQRDTQBWPBDJE-UHFFFAOYSA-N 480.564 6.005 0 50 JKAA COc1ccc(-n2c(COc3cccc4cccnc34)nnc2SCC(=O)c2ccccc2)cc1 1113758 OCTFXBSLTDYYMG-UHFFFAOYSA-N 482.565 5.378 0 50 JKAA COc1c(C)cc(Br)cc1C(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 1123727 JSLNONHUWFTRRS-UHFFFAOYSA-N 453.336 5.200 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 1825925 ZKXRTNMDICXJRR-UHFFFAOYSA-N 489.906 5.789 0 50 JKAA CC(C)c1ccccc1OCCOCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1839463 UEVSZPHPNCTSEQ-UHFFFAOYSA-N 462.977 5.936 0 50 JKAA Cc1ccccc1-c1c(C(F)(F)F)oc2c(C)c(OCc3cnn(-c4ccccc4)c3)ccc2c1=O 2581656 MOVXAWMXZGXYBN-UHFFFAOYSA-N 490.481 6.860 0 50 JKAA Cc1c(Cl)cccc1N1C(=O)c2ccc(C(=O)OCc3ccc(Br)cc3)cc2C1=O 2594481 IQQPUMAXFIHJEA-UHFFFAOYSA-N 484.733 5.569 0 50 JKAA CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)cc4C)nc4ccccc34)c2C(=O)OC)C1 2736445 VEMYECJKTOAMDP-IBGZPJMESA-N 498.648 7.134 0 50 JKAA Cc1ccc(-n2c(S)nnc2-c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)F)c(C)c1 2791096 LJXGBAVMQFCCRK-PKOBYXMFSA-N 452.534 5.399 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(-c2nc3ccccc3o2)ccc1C 2936494 JKGZUHRHXJKALB-FMIVXFBMSA-N 463.331 6.226 0 50 JKAA Cc1cc(N2O[C@H](c3ccccc3)C=C[C@@H]2c2ccccc2)nc(-c2ccc(Br)cc2)n1 2948249 OWIJENUTSYKZNM-RPBOFIJWSA-N 484.397 7.005 0 50 JKAA COc1ccc(OC)c([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c1 3001809 KWJMXIVFSYYMPB-QHCPKHFHSA-N 458.543 5.351 0 50 JKAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Br)c3)N2C1=O 3127849 VGLCUSALIIPMIE-CTNGQTDRSA-N 452.352 5.009 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)c(Cl)c1 8439915 IGAREVVAXQKMGO-YLJYHZDGSA-N 480.214 7.060 0 50 JKAA O=c1[nH]c2ccccc2c(-c2ccccc2)c1Sc1nnc(-c2cccs2)n1-c1ccccc1 8856123 VLOJLGSSBPWNRQ-UHFFFAOYSA-N 478.602 6.656 0 50 JKAA O=C(CCc1nc2ccccc2s1)N1CCOc2ccc(CN3CCc4sccc4C3)cc2C1 12021591 NYRRLYOHFBSUTR-UHFFFAOYSA-N 489.666 5.270 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccc(Br)cc1)n1c-3nc2ccccc21 12445654 FKEXMWCYOFDUDS-QFIPXVFZSA-N 491.414 6.503 0 50 JKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2Br)cc1 19880988 LNTYJFWUPWRGTO-FYYLOGMGSA-N 453.767 6.653 0 50 JKAA CC(C)(C)c1cc(S(=O)(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O 22342820 RAEBREHISGJVCG-UHFFFAOYSA-N 474.707 7.121 0 50 JKAA O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1Cl 22782162 IXLSIFKAPLUFCJ-QHCPKHFHSA-N 494.422 5.033 0 50 JKAA COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc(NC(C)=O)cc1)C2 55119109 AXXGBCZRLWWQKZ-UHFFFAOYSA-N 458.583 5.930 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3cc(-c4ccccc4)[nH]n3)ccc2c1NC(=O)C1CC1 55245184 ZHJMQWSPSOLCGV-OAHLLOKOSA-N 489.601 5.015 0 50 JKAA CN(Cc1ccccc1F)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 55310466 GWIARZFGJUXPHX-UHFFFAOYSA-N 453.974 5.379 0 50 JKAA COc1cccc([C@@H]2CC(c3ccco3)=NN2C(=O)c2onc(-c3ccccc3Cl)c2C)c1 225781429 NCBYHCBELCWFIH-NRFANRHFSA-N 461.905 5.897 0 50 JKAA CC(=O)Nc1ccc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)cc1 229474923 BTJNBULSENHTKJ-QMYSQYOUSA-N 475.570 5.746 0 50 JKAA COc1cccc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)c1 334161654 FZLYZYQGEJXUFV-UIKKPERMSA-N 497.720 6.041 0 50 JKAA O=C1c2ccccc2[C@H](c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)N1CCCO 334162655 DTDVLDCKFRYWOU-XMMPIXPASA-N 461.359 5.525 0 50 JKAA O=S(=O)(c1ccc(-c2csc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)cc1)N1CCCCC1 1775975957 HLGCVCUPTNCIHI-UHFFFAOYSA-N 494.613 6.583 0 50 JKAA COc1ccc(-c2oc3ccc4c(=O)c(-c5ccc6c(c5)OCCO6)coc4c3c2CC(=O)O)cc1 1848442839 LHFHGKGHBCGQMV-UHFFFAOYSA-N 484.460 5.280 0 50 JKAA CN1C(=O)CC[C@H](C(=O)OCC[C@@H]2CCCc3ccccc32)[C@H]1c1ccc(C(F)(F)F)cc1 1875342828 IXVJJQTYSLQSEO-JKFKMHIGSA-N 459.508 5.668 0 50 JKAA COC(=O)[C@H]1CN(C(=O)C2(c3cccc(Cl)c3)CCCC2)Cc2c1cccc2C(F)(F)F 1875347453 UYCBECHXOWEIDH-IBGZPJMESA-N 465.899 5.470 0 50 JKAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2)N2N=CNC2=N3)cc1OC 637992 RYLBXYSQGBFZHB-LOSJGSFVSA-N 472.932 5.161 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3cc(C)ccc3n2)cc1 654315 ZWHPYYSOTFPUAF-XMMPIXPASA-N 475.442 5.030 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc(C)cc4C(=O)OC)cc3n2)s1 655507 IJSWTNZUAROXDJ-UHFFFAOYSA-N 494.520 5.448 0 50 JKAA O=C(Nc1cccc2ccccc12)c1cnn2c1N[C@H](c1ccc3c(c1)OCO3)C[C@H]2C(F)(F)F 865294 LCRMRMREUAMRKY-UGKGYDQZSA-N 480.446 5.678 0 50 JKAA O=C(Nc1ccc(F)cc1)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 1115052 YZHQSJJXUFYLKT-XQOSCOKLSA-N 488.518 5.475 0 50 JKAA Cc1ccc(C)c(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c1 1140128 OMTMPPFYEFFWHB-UHFFFAOYSA-N 496.938 5.810 0 50 JKAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)n2)cc1 1158345 DAVUZFNCPMLMRI-UHFFFAOYSA-N 469.975 5.859 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(Br)c1 1169706 OGMKSVIGPHXWLB-UHFFFAOYSA-N 452.333 5.384 0 50 JKAA Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(=O)c4ccccc4)c2)C3=O)cc1C 1214606 GFKTVIOEGCGCNJ-UHFFFAOYSA-N 474.516 5.587 0 50 JKAA O=C(CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)Nc1cc(Cl)ccc1Cl 2219073 PTCYMWJZGQAWGQ-UHFFFAOYSA-N 469.412 5.580 0 50 JKAA CC(C)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1 2541811 DXUNVMRJURRPCX-UHFFFAOYSA-N 463.006 6.442 0 50 JKAA c1ccc(-n2ncc3c2ncn2nc(-c4ccc(COc5ccc6c(c5)CCC6)cc4)nc32)cc1 2802941 WWWKRZNWOHRRKI-UHFFFAOYSA-N 458.525 5.198 0 50 JKAA O=C(CSc1nccc(-c2ccc(Br)cc2)n1)Nc1c(Cl)cccc1Cl 2805493 GRUDHJJKUJJCSP-UHFFFAOYSA-N 469.191 5.944 0 50 JKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc(Cl)ccc1OC 2860401 KQPUTSCJJTXONH-UHFFFAOYSA-N 450.922 6.541 0 50 JKAA O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1Cc1ccc(F)cc1 2862308 ZRVAQYCKLQAIAC-OAQYLSRUSA-N 498.735 6.093 0 50 JKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2868130 PSJZWWQRFIFDRC-UHFFFAOYSA-N 470.834 6.555 0 50 JKAA O=C(Nc1ccc(-c2noc(-c3ccccc3Br)n2)cc1)c1cccc(Cl)c1 2918288 XHYWVNGOQIRPDK-UHFFFAOYSA-N 454.711 6.072 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2982446 LWLWPFXHHNKKER-UHFFFAOYSA-N 487.419 5.208 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1 2983647 QTPJUPLQXJXQCX-UHFFFAOYSA-N 459.571 6.109 0 50 JKAA O=C(c1ccccc1Cl)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(F)cc1 8440009 UXFLEXJFWZTTAF-OAQYLSRUSA-N 457.730 6.233 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1c[nH]nc1-c1ccc(F)cc1)CC2 11784790 HBMQYOUOBUQHNH-SANMLTNESA-N 486.635 5.446 0 50 JKAA O=C(NC[C@H]1CCC2(CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)O1)c1ccccc1 11910402 QKZMTBZVSDPFJL-MUUNZHRXSA-N 470.613 5.209 0 50 JKAA CC(=O)Nc1cc(CNCc2ccc(C(F)(F)F)cc2)cc(C(=O)N2CCc3ccccc3C2)c1 11978056 RSKLFTNPUNRBMJ-UHFFFAOYSA-N 481.518 5.152 0 50 JKAA COc1cc(CN(Cc2ccccn2)C(=O)c2ccccc2OC)ccc1OCCc1cccs1 11982166 JBIBIJHEDDCIFG-UHFFFAOYSA-N 488.609 5.624 0 50 JKAA C[C@H](Cc1cccnc1)NC1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1 12243258 PIIFCGSDLVXFQP-HXUWFJFHSA-N 463.025 5.106 0 50 JKAA Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)COc2ccc3cc(Br)ccc3c2)CC1 12462366 QMWMZFXQQJAGCE-JOCHJYFZSA-N 489.841 5.126 0 50 JKAA Cc1cc(Cl)ccc1OCCCc1nnc(SCC(=O)N[C@@H]2CCCC[C@@H]2C(C)(C)C)n1C 13322899 DEGDVUHATVXAJB-VQTJNVASSA-N 493.117 5.602 0 50 JKAA Cc1nn(C)cc1CN1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 14976833 WEUQOUGUKMARNA-QFIPXVFZSA-N 475.614 5.173 0 50 JKAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1Cc1nc(-c2ccccc2)cs1 14990869 NZIWQTRUJRLAPU-HXUWFJFHSA-N 459.537 5.500 0 50 JKAA COCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCCC(c1ccccc1)c1ccccc1)C3 15004115 SSQWULILHVACNR-QHCPKHFHSA-N 487.669 5.164 0 50 JKAA Cc1[nH]c2ccccc2c1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2ON1c1ccccc1 136213316 ZJLRIAFKGZDUFS-RBZQAINGSA-N 492.362 5.834 0 50 JKAA CCOc1cccc([C@@H]2CC(c3c(O)nc4ccccc4c3-c3ccc(Cl)cc3)=NN2C(C)=O)c1 170615328 VYVXTDXSNXYVGQ-VWLOTQADSA-N 485.971 6.357 0 50 JKAA COc1ccc2c(c1)[C@H]1NC(=S)N(c3cccc(C)c3)[C@@](C)(O2)[C@H]1C(=O)Nc1ccc(C)cc1C 216178462 LQISAZFPPRSLIO-SKVJQKLOSA-N 487.625 5.420 0 50 JKAA CCCCn1c(C)c2c(c1C)C=CC(=C/C=C/C1=[N+](CCCC)c3cccc4cccc1c34)C=C2 685944482 QUPSVOUWQYNHJO-UHFFFAOYSA-N 461.673 8.528 0 50 JKAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCc3nc4ccccc4[nH]3)ccc2c1 1776111267 KFSSYGFVSWUMQM-UHFFFAOYSA-N 493.519 5.258 0 50 JKAA COC(=O)c1ccc([C@@H](O)CSc2nnc(-c3ccccc3)n2[C@H](C)c2ccccc2)cc1 1875336123 SMLKYMWIHIXKDU-JPYJTQIMSA-N 459.571 5.167 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=O)N(CC(=O)O)Cc4ccc(Cl)cc4)c(F)c3)nc2c1 1875344183 GVRXQLREDMTWTG-UHFFFAOYSA-N 467.884 5.714 0 50 JKAA CN(Cc1ccc(-c2cccnc2)c(F)c1)C(=O)[C@@H]1C[C@@]12CCc1cc(-c3cnn(C)c3)ccc12 2325828894 UTDZBLDULLYWHV-LITSAYRRSA-N 466.560 5.151 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865950 VEVFPDOUKMMJFB-IINYFYTJSA-N 470.860 5.239 0 50 JKAA O=C(Nc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1)c1ccccc1 990884 IHEOBKCPEADIBV-PAIGMYNKSA-N 470.528 5.336 0 50 JKAA O=C(NC1C2CC3CC(C2)CC1C3)c1cc(-c2cccnc2)nc2ccc(Br)cc12 1074066 NZKHBDJAMXTDFL-UHFFFAOYSA-N 462.391 5.614 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cc2cccc(OC)c2o1 1127472 YYLNHORVBWRZBZ-UHFFFAOYSA-N 477.373 5.757 0 50 JKAA COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1 1180476 SPTCTNPLGXYRCJ-UHFFFAOYSA-N 453.292 5.283 0 50 JKAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3C)[C@@H]2c2cccc(Cl)c2Cl)cc1OC 1444312 HIMZUEIRLSVYRT-DQEYMECFSA-N 486.395 5.893 0 50 JKAA CCc1c(C)sc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c1C(=O)OC(C)C 2081866 QHCIQXBHCLPSDC-UHFFFAOYSA-N 478.639 7.022 0 50 JKAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1 2103423 GIBGIQLCWOLRHU-FQLXRVMXSA-N 493.651 7.380 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(Br)s1)N(C(C)=O)c1ccccc1-2 2113820 QTRDKWXQSGZFCA-LJQANCHMSA-N 491.436 5.699 0 50 JKAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1C(F)(F)F 2585898 WUSGYGWDKAFPBR-JOCHJYFZSA-N 455.432 5.760 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3nc(-c4ccccc4)c(C)s3)c3ccccc3n2)c(OC)c1 2742273 MHWVLLGXMGQNLX-UHFFFAOYSA-N 481.577 6.603 0 50 JKAA CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 2854964 ZCGTVHVBSXWEBD-UHFFFAOYSA-N 465.575 5.177 0 50 JKAA aggregator O=C(c1ccc(F)cc1)[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN12 8426640 VHDZUHKSFCQLCA-DYESRHJHSA-N 457.324 5.402 0 50 JKAA Cc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)cc1 11912133 KYAIWDAPOBLMSP-OAQYLSRUSA-N 461.606 5.292 0 50 JKAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N[C@H](c3ccccn3)C(F)(F)F)cc(NC(C)=O)c21 12125527 DNRYPCRBCDWLEX-JOCHJYFZSA-N 499.468 5.249 0 50 JKAA CN1CCCCC[C@@H]1C(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12247114 BUZBOZOHCGYHLN-MUUNZHRXSA-N 475.608 5.245 0 50 JKAA Cc1ccc(C)c([C@@H]2C[C@H]([C@@H](C)c3ccccc3)Nc3c(C(=O)O)cc(Br)cc32)c1 12447136 IMXDIIJFEQFWHF-CODAWKSHSA-N 464.403 6.884 0 50 JKAA O=C(NC1CCCC1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(CCc2ccccc2)C1 14535493 TUDWGDXIAZXWIQ-FCHUYYIVSA-N 474.567 5.324 0 50 JKAA CCn1cc(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c(C)n1 15000104 JPQSPZXYRRZIHD-XMMPIXPASA-N 469.029 5.053 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2ccc3c(c2)OCO3)CC1 15002576 DIAYNXRUNGISAW-HSZRJFAPSA-N 480.992 5.257 0 50 JKAA O=C(C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 22216004 VRMVTCCTRBZYQL-VXKWHMMOSA-N 486.593 5.011 0 50 JKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25577437 IKROOTNAKNALID-NAKRPHOHSA-N 452.941 6.554 0 50 JKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(Cl)cc3)n2)cc1 28064753 POMHSDJZGUJRSY-OAQYLSRUSA-N 452.004 6.889 0 50 JKAA CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 100460501 ADEPRFZLQPIRSB-XGFDYLOESA-N 477.560 5.411 0 50 JKAA CN(C)c1ncccc1C(=O)Nc1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 239619496 BFAGXEUAJCBCGH-LSNLESRRSA-N 491.035 5.852 0 50 JKAA C[C@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]1ON(c1ccccc1)[C@H]2c1ccccc1 252383376 POFJLUIMNQZBLM-AWRGLXIESA-N 453.325 5.435 0 50 JKAA Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1 725236970 KGERZPVQIRYWRK-GDLZYMKVSA-N 495.627 5.537 0 50 JKAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(C)C)cc3)N3CCCCC3)no2)cc1OC 1775977408 YRNFYJRWYZASLX-DEOSSOPVSA-N 477.605 5.439 0 50 JKAA COc1ccc(NC(=O)CC[C@@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](CC[C@]23C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)cc1 1857525649 SLDMGRWQYJUQTC-DCKTXUDZSA-N 497.720 6.041 0 50 JKAA Cc1cc(OCC(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)ccc1Cl 1857798912 GCTHGAKNXPJQDV-FQEVSTJZSA-N 453.369 6.110 0 50 JKAA CC(C)(C(=O)NC[C@H](NC(=O)[C@H]1CCCCS1)c1ccc2ccccc2c1)c1ccccc1 1875360410 HMIVCMMXHMPAKV-LOSJGSFVSA-N 460.643 5.377 0 50 JKAA NCc1cccc(-c2cccc(C(=O)Nc3ccc(Cl)c(C(=O)NCc4ccccc4F)c3)c2)c1 2325853365 NDXIBTYYNVLVJO-UHFFFAOYSA-N 487.962 5.787 0 50 JKAA O=S(=O)(Nc1cccc(-c2ccccc2)c1)c1c(Br)cc2nc(O)oc2c1Cl 2325870559 DOFZPLIGLKHIFF-UHFFFAOYSA-N 479.739 5.417 0 50 JKAA Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=S)N32)cc1 625295 XKUBBMHZYLUCQQ-LADGPHEKSA-N 457.986 5.778 0 50 JKAA CC(C)CNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 681660 JLYKZZQUGSHSPX-CHWSQXEVSA-N 479.728 5.345 0 50 JKAA O=C(Oc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1)c1ccco1 942567 QGYUTJHRYYDBQZ-UHFFFAOYSA-N 450.368 6.444 0 50 JKAA CCOC(=O)c1c(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc(C)c1C 945347 NTYUSFDHFJNKEC-CQSZACIVSA-N 472.510 5.002 0 50 JKAA aggregator COc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(I)c1OC 1065480 BDWYRCZPPPYPKV-UHFFFAOYSA-N 475.282 5.353 0 50 JKAA CCCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccncc1 1145262 XZQMQBSDOQKDHI-UHFFFAOYSA-N 455.893 5.153 0 50 JKAA CCN1C(=O)S/C(=C\c2cc(OC)c(OCc3ccccc3Cl)cc2Br)C1=O 1183508 VGWWGAGKQIQYEW-NVMNQCDNSA-N 482.783 5.746 0 50 JKAA CC(=O)N(CC[C@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(OC(C)C)cc1 1293547 FTQRLEMZWMYSLJ-AREMUKBSSA-N 459.586 5.968 0 50 JKAA biogenic COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC 1489430 SPMVMDHWKHCIDT-UHFFFAOYSA-N 454.870 5.638 0 50 JKAA investigational CSc1ccc(Cl)cc1C(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2SC)c1 1550497 QLXUMWDAIIFIIF-UHFFFAOYSA-N 477.438 6.942 0 50 JKAA CCOc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nc3ccccc3c2=O)cc1 1804413 YVALDDCZCIMXFW-UHFFFAOYSA-N 457.382 6.384 0 50 JKAA O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 3144206 BRIWSNIWSPFJQD-UHFFFAOYSA-N 450.494 5.408 0 50 JKAA FC(F)(F)c1cc(Nc2nc(-c3ccccc3)nc3sc(-c4ccccc4)cc23)ccc1Cl 3305251 RABVYRYNXGOLKO-UHFFFAOYSA-N 481.930 8.441 0 50 JKAA CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)COc1nc2ccccc2s1 3770950 ZWWMNPWASDPYDG-UHFFFAOYSA-N 456.639 6.476 0 50 JKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCCC[C@@H]1c1cccnc1 6457444 FWKSYTIVDOSDDV-HXUWFJFHSA-N 451.452 5.178 0 50 JKAA COC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(Cl)c1C)C(=O)c1ccccc1S2 8609475 PCTNCQRYJPLDGF-UHFFFAOYSA-N 466.946 5.185 0 50 JKAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ncc(Cc2ccc(Br)cc2)s1 8765670 YUSFPCOEGAOVEQ-XBXARRHUSA-N 468.203 6.455 0 50 JKAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc3c(c2)OCO3)n1-c1cccc(Cl)c1 11787252 OKQNZJYLJJTALI-UHFFFAOYSA-N 493.032 5.882 0 50 JKAA COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN([C@@H](C)Cc3cccnc3)C2)n1 11787775 VAQBGEGJRFDOAQ-NZQKXSOJSA-N 478.662 5.096 0 50 JKAA COc1ccc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@H]3CCCO3)CC2)cc1C 11815448 KVSJVQJOOGAYGY-RUZDIDTESA-N 498.737 5.826 0 50 JKAA Cc1ccccc1-c1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCCc2ccncc2)cc1 11913403 VJHBRZKQUUZZDF-NDEPHWFRSA-N 453.630 5.408 0 50 JKAA COc1ccc(-c2ccc(C(=O)N3CCC[C@@H](c4nc(SC[C@@H]5CCCO5)ncc4C)C3)o2)cc1 12150709 BEQYQGNVWGYGJL-IRLDBZIGSA-N 493.629 5.345 0 50 JKAA COc1cccc(-c2nc3cc(OC)c(OC)cc3n2-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1 12381550 ZYKVKCPSUACEBI-UHFFFAOYSA-N 488.628 7.019 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)s3)nc3ccc(Cl)cc23)CC1 20407525 NTKMKXFQIPMEOV-UHFFFAOYSA-N 478.017 5.896 0 50 JKAA CCC(C)(C)c1ccc(Oc2ccc(-n3c(N)c(C(=O)OC)c4nc5ccccc5nc43)cc2)cc1 25583476 VHVWEQJYKCVADX-UHFFFAOYSA-N 480.568 6.422 0 50 JKAA Clc1ccc(CN2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1Cl 54074894 BUDZOAVRIYKWLC-UHFFFAOYSA-N 461.443 6.049 0 50 JKAA CC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2)(c2ccc(Br)cc2)CC1 117700743 VWASZKWKBPFZBR-UHFFFAOYSA-N 450.804 6.420 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4[C@]3(O)CC[C@]2(O)C1 253612332 IRPZLAGQSDBAOW-YODAAKAOSA-N 472.710 6.211 0 50 JKAA COc1ccc(COc2ccc(Br)cc2C(=O)c2cc(OC)cc(OC)c2)cc1 261508609 VELYNNLBJROXOT-UHFFFAOYSA-N 457.320 5.285 0 50 JKAA CCCCC[C@@H](CC)C(=O)N1CC[C@]2(CCCN(c3ccc4c(n3)CC(C)(C)CC4=O)C2)C1 1875338282 RHZJOHIQZKKMNO-PIKZIKFNSA-N 453.671 5.662 0 50 JKAA C[C@@H]1CC[C@](NC(=O)c2cc3c(Br)ccc(Cl)c3[nH]2)(C(=O)O)c2ccccc21 2325861709 YORVTBMEYPPPGC-WSVYEEACSA-N 461.743 5.191 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1N[C@@H](NC(=O)c1ccco1)C(Cl)(Cl)Cl 1050889 KHLMRPSNOACZTQ-LJQANCHMSA-N 487.792 5.723 0 50 JKAA COc1ccc(-c2csc(NC(=O)c3cccc4c(Br)cccc34)n2)cc1OC 1066145 WBXUGOBOHLXENK-UHFFFAOYSA-N 469.360 5.995 0 50 JKAA CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)cc1 1110519 FXBCOAAKIVNBTD-UHFFFAOYSA-N 460.331 5.757 0 50 JKAA CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc12 1111441 PXWJSGJZSLOUTL-UHFFFAOYSA-N 480.520 5.323 0 50 JKAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1 1176352 FYNGSJLBTZLCGP-UHFFFAOYSA-N 497.831 5.154 0 50 JKAA CC[C@@H](NC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccc(C(C)C)cc1 2752017 SXDVGZRUHMFCKY-XMMPIXPASA-N 456.413 7.577 0 50 JKAA CCn1cc(NC(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)c(C(=O)Nc2ccccc2)n1 2800470 OGDHQBOAKDSWHL-UHFFFAOYSA-N 480.568 5.475 0 50 JKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1Cc1ccccc1Cl 2862411 DHTLRTDICSUDRZ-OAQYLSRUSA-N 498.735 6.093 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)cc1 2874513 VCOVAAUPKMJIDB-UHFFFAOYSA-N 496.482 5.077 0 50 JKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Br)cc3)nc2c1 2946652 GHBDBMWNQMLMPC-UHFFFAOYSA-N 494.414 6.508 0 50 JKAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 3122743 RFWYGPNOLAPZOY-CYBMUJFWSA-N 475.667 5.128 0 50 JKAA Cc1ccccc1-n1c(/C=C/c2ccc(O)cc2)nc2ccc(I)cc2c1=O 8767035 DZPSTXVLOMTIKL-MDWZMJQESA-N 480.305 5.175 0 50 JKAA CSc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccco3)c(-c3ccc(Cl)cc3)nc2c1 11912862 WSLSRSFECJHJJT-JOCHJYFZSA-N 493.028 6.692 0 50 JKAA COc1ccc(C(=O)NC[C@@H]2Cc3cc(C)cc(-c4nc5ccccc5s4)c3O2)c(OC)c1OC 12079368 ZSPVUZBAPZOUIG-KRWDZBQOSA-N 490.581 5.031 0 50 JKAA C[C@@H](c1cccs1)N1C(=O)c2cccc(N3CCC(C(=O)N(C)C4CCCCC4)CC3)c2C1=O 12247770 ATLWMIZKYSQPLJ-SFHVURJKSA-N 479.646 5.113 0 50 JKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cccc4cccnc34)CC2)c1 12314515 VVJLCGYKGLHXIZ-UHFFFAOYSA-N 451.570 5.761 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC[C@@H]3CC=CCC3)cnc2n1C[C@H]1CCCO1 14741787 IISHNDZGZLWHBU-DENIHFKCSA-N 488.588 5.022 0 50 JKAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 14988796 OPCGUJCLNZVKQI-NDEPHWFRSA-N 488.603 5.061 0 50 JKAA C=Cc1ccc(C(=O)N2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(OC)c3)CC2)cc1 14996118 XVMAWKJTQWLEMC-UHFFFAOYSA-N 476.580 5.877 0 50 JKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCCc1ccc(OC)c(OC)c1 16361106 VZFGYZYVFVOXKX-UHFFFAOYSA-N 484.643 5.062 0 50 JKAA CCCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(C)cn2)c1 16361236 VFFFCYGMXJBMRP-XMMPIXPASA-N 474.944 6.079 0 50 JKAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2cccc(C(F)(F)F)c2)o1 19912102 JDYXDMJCDIHSJT-UHFFFAOYSA-N 463.452 5.326 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1)[C@@H]1CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3 25553384 DMNDLQZFHWQVAZ-KCPFBPCASA-N 454.695 7.305 0 50 JKAA COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1Br 25782911 JXTQESQBRCGZFQ-OFNKIYASSA-N 469.766 6.353 0 50 JKAA CN1CCN(C(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CC[C@@H](C(C)(C)C)C3)CC1 55480125 AZRPLXQDHMAIJE-MRXNPFEDSA-N 474.070 5.192 0 50 JKAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 169300644 OTJABGLNFNSTKM-PRTQVNTJSA-N 491.565 5.076 0 50 JKAA CCCCSC(SCCCC)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21 253369322 AYAUVKWJVZMGEG-UVIRKTLASA-N 488.715 6.976 0 50 JKAA CC(=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257347934 ZOWCBYCKIFFBCB-HXOMZNBOSA-N 466.709 8.448 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@@]2(Cl)C1 257348641 HNIYSGXUFDDONC-ZHDLDPCXSA-N 465.162 8.401 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@]3(C)CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)[C@]3(C)C(=O)O)[C@H]2C1 257589677 VZRKWGPIZJDNHC-AILICVJDSA-N 488.665 5.023 0 50 JKAA biogenic CCOc1cc(C(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc(OCC)c1OCC 263618850 VUGSJIPAQAWWPI-LJQANCHMSA-N 485.968 5.563 0 50 JKAA Cc1ccc([C@H](C)CCN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)o1 299759380 GWTSVMMSRSJFLE-RNWIMVQKSA-N 485.672 6.105 0 50 JKAA COc1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc(OC)c1OC 409415624 UEVNFXONQKXVSJ-LJQANCHMSA-N 460.505 5.329 0 50 JKAA CCOc1ccc([C@H]2C[C@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2cccc(OC)c2)cc1 1775964806 DTZRNIJZHBCGSB-KAYWLYCHSA-N 467.569 5.367 0 50 JKAA COc1ccccc1NC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 647545 NDPPIHOKNOKXBT-WMZOPIPTSA-N 495.299 5.567 0 50 JKAA O=C(c1cc(-c2ccccn2)nc2ccc(Cl)cc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1073848 GVMCLOBCYSMERY-UHFFFAOYSA-N 496.920 5.931 0 50 JKAA O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ccc(Oc2ccccc2)cc1 1112968 LVPMZVVUFSOMDO-UHFFFAOYSA-N 451.598 6.186 0 50 JKAA CCc1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 1163843 RAHMXKSSUBZVBR-UHFFFAOYSA-N 456.995 5.040 0 50 JKAA O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1 1164976 ALZFQZQRAIDWJE-UHFFFAOYSA-N 479.488 5.198 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 1213627 WKJYPQWIFHTBMM-IAGOWNOFSA-N 493.327 5.278 0 50 JKAA Clc1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c(Cl)c1 1784428 SHJUVNHEUSYRBF-UHFFFAOYSA-N 492.229 6.691 0 50 JKAA Cc1ccc(C(=O)[C@@H](OC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2)cc1C 1838869 CCSFRDXECOHJQC-MHZLTWQESA-N 457.570 5.498 0 50 JKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2c1 2111445 IUQRKPPZLVBFQG-UHFFFAOYSA-N 483.637 6.625 0 50 JKAA CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(Cl)cc1 2442159 WPJSFQQYQFDCRW-UHFFFAOYSA-N 451.777 5.112 0 50 JKAA CCOC(=O)c1c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2736591 NSSSVTVHHQESCW-QGZVFWFLSA-N 484.621 6.826 0 50 JKAA COc1cccc(OCCOc2ccc(Br)cc2/C=C2\N=C(c3ccccc3)OC2=O)c1 2985142 WHCJRMHTXPMFAR-JCMHNJIXSA-N 494.341 5.260 0 50 JKAA CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1ccccc1F 2985675 PRYVTXPVOLHGDL-UHFFFAOYSA-N 450.535 5.647 0 50 JKAA COc1ccc(OC)c([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c1 3001810 KWJMXIVFSYYMPB-HSZRJFAPSA-N 458.543 5.351 0 50 JKAA COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)c3ccc(-c4ccc(F)cc4)cc3)O2)CC1 11995672 VDGONGYPQWDUAC-MHZLTWQESA-N 488.603 5.445 0 50 JKAA Cc1ccc(C(=O)N(Cc2ccc(OCc3ccc4c(c3)OCO4)cc2)C[C@@H]2CCCO2)cc1 12038396 KYZJWMGENPBCLW-VWLOTQADSA-N 459.542 5.124 0 50 JKAA COC[C@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)/C=C/c2ccccc2Cl)c1 12247321 MQTCFQGWYVJPDT-CFGKVWFZSA-N 450.966 5.391 0 50 JKAA COc1ccccc1CCC(=O)N1CCOc2c(cc(-c3cc(Cl)ccc3OC)cc2OC)C1 12457256 ICGFKQWLGHZMQA-UHFFFAOYSA-N 481.976 5.387 0 50 JKAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O 12495043 OINNEUNVOZHBOX-QIRCYJPOSA-N 450.449 6.358 0 50 JKAA endogenous,in-man CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 13204891 MMXQUYJEHAURSM-PCLIKHOPSA-N 478.577 5.097 0 50 JKAA Cc1nccn1-c1ccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 13640561 ZCXZVULYJXSSTC-PKOBYXMFSA-N 472.496 5.351 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3cccnc3c2)CC1 14994036 XYCLICWXSZUOTR-LJAQVGFWSA-N 485.603 5.871 0 50 JKAA Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc(Cl)cc3)C2)c(=O)o1 15636305 FHKJSQOUEINKFV-IBGZPJMESA-N 465.880 6.684 0 50 JKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2Cl)c1C 16448268 HVJLOZXGZSFHBI-UHFFFAOYSA-N 482.911 6.029 0 50 JKAA COc1ccc(F)c(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1 20996920 YWYAWGDLZBVAFA-QFIPXVFZSA-N 468.576 6.041 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc(OC)c2)cc1 245313095 ZXTABNPTQOUGEP-UPVQGACJSA-N 465.347 5.709 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(F)c(Br)c2)cc1 251990420 IZCNGXHZYCRZGE-UPVQGACJSA-N 451.339 6.393 0 50 JKAA O=C(NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1cc2c(Cl)cccc2s1 1775942441 NJUFELKBADKCSX-IBGZPJMESA-N 460.986 5.724 0 50 JKAA CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CN6)[C@@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 1848443802 RRKWIQVQKFFJJW-KSHNLKPOSA-N 469.710 6.248 0 50 JKAA Cc1ccc(C(=O)N=c2[nH]nc(-c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)s2)cc1 1857799849 HQNZNCFNASBLPB-UHFFFAOYSA-N 471.973 5.694 0 50 JKAA O=S(=O)(CCc1ccc2c(c1)CCO2)N[C@H](c1ccccc1)c1cccc(Cl)c1Cl 1875343543 MPCGODXSQYWTQX-HSZRJFAPSA-N 462.398 5.180 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 648596 WNYPLVYCWPTMAP-UHFFFAOYSA-N 468.504 5.608 0 50 JKAA COc1cc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)ccc1OCc1ccc(Cl)cc1 678107 UBRHVTIFFNXISB-UHFFFAOYSA-N 492.984 6.494 0 50 JKAA C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2ccc(Br)c(Cl)c2)n1C 687619 YHVLUEBJRWPCHM-GFCCVEGCSA-N 481.803 5.102 0 50 JKAA COc1ccc(C(=O)CSc2nnc(COc3c(C)cccc3C)n2-c2ccc(C)cc2)cc1 1066256 BSFYSLNLFPWTAT-UHFFFAOYSA-N 473.598 5.755 0 50 JKAA CSc1cccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 1137113 SVKSLGYKMNXNTH-UHFFFAOYSA-N 461.008 5.280 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1C 1476612 RJANPIGFGNFQTP-UHFFFAOYSA-N 494.418 5.439 0 50 JKAA COc1cc(/C=C/C(=O)Nc2ccc(C)cc2Br)ccc1OCc1ccc(Cl)cc1 1768580 HKJIYFYJJYRYIP-KPKJPENVSA-N 486.793 6.650 0 50 JKAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)[C@@]1(C)CC1(Br)Br 2103297 CTAYRXYQEQJTPG-MRXNPFEDSA-N 493.602 5.175 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc(C)c1-c1ccc(C)c(C)c1 2114553 SOUYUSHJZWMYMW-UHFFFAOYSA-N 459.514 6.371 0 50 JKAA O=C(Nc1c(Cl)cccc1Cl)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 2307883 YIFFKKSYKSHGQC-UHFFFAOYSA-N 477.273 6.073 0 50 JKAA Cc1cc(-c2ccc(NC(=O)/C=C/c3cccs3)c(C)c2)ccc1NC(=O)/C=C/c1cccs1 2748995 DSXKPTQNXKOVTH-UTLPMFLDSA-N 484.646 7.397 0 50 JKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 2810556 LVLLMGUDMIDMEZ-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA O=C(CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)Nc1cccc(Cl)c1 2840786 HDTDXJAGNLMPNQ-UHFFFAOYSA-N 472.781 5.772 0 50 JKAA Cc1cccc(-n2c(CCc3ccccc3)nnc2SCC(=O)Nc2ccc(F)c(Cl)c2)c1 2842934 MAPHXDZZKZDPMO-UHFFFAOYSA-N 480.996 5.884 0 50 JKAA COc1cc(Br)cc2cc(C(=O)N(Cc3ccccc3)Cc3ccccc3)c(=O)oc12 2856270 MHQVDXHLQDNYDY-UHFFFAOYSA-N 478.342 5.407 0 50 JKAA CCc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(C)cc2)cc1 2876521 JVLIPZDSRBCPIB-UHFFFAOYSA-N 476.520 5.410 0 50 JKAA c1ccc(Oc2ccc(-c3nc(-c4ccccc4)[nH]c3-c3ccc(Oc4ccccc4)cc3)cc2)cc1 8642912 CZEMWKSWBKEDSX-UHFFFAOYSA-N 480.567 8.995 0 50 JKAA CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)c1ccc2ccccc2c1 11692384 CGTLCNVZLQOJEG-UHFFFAOYSA-N 490.599 7.998 0 50 JKAA Cc1ccccc1-n1c(CNC(=O)[C@H]2CCOC(C)(C)C2)nnc1SCc1ccccc1Cl 11790328 BVEGWJKDGFJJDP-SFHVURJKSA-N 485.053 5.343 0 50 JKAA COc1ccc(Cc2nc3ccccc3n2C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1 11911730 FOSMKZSISJMAOM-UHFFFAOYSA-N 478.596 5.523 0 50 JKAA COc1ccc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@@H]2CCCO2)c(OC)c1 12038447 SROPQPKHGQBUSJ-QHCPKHFHSA-N 481.614 5.208 0 50 JKAA Cc1cccc2cc(CN(C(=O)[C@H](c3ccccc3)C3CCCC3)C3CC3)c(N3CCC(O)CC3)nc12 12191176 BDBKITGXEGLKQW-GDLZYMKVSA-N 497.683 5.969 0 50 JKAA CCc1nnc(NC(=O)CSc2nc(C)c(Cc3cc(Cl)ccc3Cl)s2)s1 12273961 IOXNGYRIENKPBO-UHFFFAOYSA-N 459.449 5.494 0 50 JKAA COCCOC(=O)c1c(C)n(CCOCc2ccccc2Cl)c2c1cc(O)c1ccccc12 12372303 SVPPMKGLYZOPIH-UHFFFAOYSA-N 467.949 5.482 0 50 JKAA S=C(Nc1cccnc1)N1CCC(CCCC2CCN(C(=S)Nc3cccnc3)CC2)CC1 12374833 HFIKACIPSCLDKJ-UHFFFAOYSA-N 482.723 5.165 0 50 JKAA Brc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)cc1 13809695 HFCWVXWVLFCWKC-PKTZIBPZSA-N 457.331 5.253 0 50 JKAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3ccc(Cl)cc3)cnc2n1Cc1ccccc1 14534126 UCHNRFWCMWEOIC-UHFFFAOYSA-N 488.975 5.485 0 50 JKAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2Cc1ccco1 14543267 SRELOPQDQQIYMK-UHFFFAOYSA-N 460.534 5.317 0 50 JKAA Cc1cc(=O)c(C(=O)NCC(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccsc1)C2 14886967 BFEUFSNNEYKDPS-NRFANRHFSA-N 492.588 6.002 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 14963866 JXIHGOCQXWHACL-RUZDIDTESA-N 494.632 5.254 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(OC)c(OC)c1OC)CC2 16672242 DDOMRWXEWYORHL-VWLOTQADSA-N 483.992 5.531 0 50 JKAA Cc1[nH]nc(-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)c1Oc1ccc(Cl)cc1 18211779 AXDWJMBRHVPJJE-UHFFFAOYSA-N 472.932 6.301 0 50 JKAA CC(=O)c1cccc(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)c1 19740514 CKOBHDRTDKWCCZ-UHFFFAOYSA-N 451.570 5.888 0 50 JKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)NC2CCCCC2)C1 20563079 OSJXHFDCUIIQGH-MRXNPFEDSA-N 456.656 5.338 0 50 JKAA COc1ccc(N(Cc2ccc(C(=O)NCc3ccccc3)cc2)S(=O)(=O)c2ccccc2)cc1 22147757 SDGFXBPWBKZWBE-UHFFFAOYSA-N 486.593 5.021 0 50 JKAA COc1cc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc(OC)c1OC 25582647 ZZEJDLVNERGPSD-CJFMBICVSA-N 468.912 5.747 0 50 JKAA COc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN21 25582796 VVJPVDTVHUMCMV-DYESRHJHSA-N 475.795 6.415 0 50 JKAA COc1ccc(C(=O)[C@@H](C(=O)CCC(=O)Nc2ccc(C)c(C)c2)c2ccc(OC)cc2)cc1 100721965 JLUZYOAHEFUSSK-HHHXNRCGSA-N 459.542 5.275 0 50 JKAA O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 165301006 ZGXAJTSWRODLIW-KHJCJPNESA-N 452.554 5.642 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(=O)O[C@@H]2C[C@@]3(C(C)C)CC[C@@]2(C)O3)cc1 221672548 NTUFLFFNOUJRER-QLBJFCOMSA-N 492.037 5.712 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)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]1C 242543350 JXSVIVRDWWRQRT-JGXKKWHCSA-N 488.709 5.033 0 50 JKAA endogenous,in-man CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@@]23C)O1 253629643 QFJUYMMIBFBOJY-OQCMYMFISA-N 476.742 5.712 0 50 JKAA endogenous,in-man CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@@]2(Cl)C1 257348640 HNIYSGXUFDDONC-RUSLIGGSSA-N 465.162 8.401 0 50 JKAA CC(=O)O[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@]12C 257357069 LWBBPEXJXNZKIX-SLWJYSMUSA-N 462.627 5.070 0 50 JKAA COc1ccccc1[C@@H]1Cc2c(C(=O)O)c(=O)cc(C)n2-c2cc(C(F)(F)F)ccc2S1 299798669 UEJVETKAARVGOG-FQEVSTJZSA-N 461.461 5.261 0 50 JKAA Cc1ccc(-c2nc(NC[C@@H](c3cccs3)N3CCOCC3)c3oc(-c4ccccc4)nc3n2)cc1 825182709 NFJLDDUMIOJCHI-QFIPXVFZSA-N 497.624 5.807 0 50 JKAA O=S(=O)(N[C@H](c1c[nH]c2ccc(F)cc12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 1776002443 VKTXNLQKHYWQAG-OAHLLOKOSA-N 456.153 5.350 0 50 JKAA CN(C)c1ncc(Br)c2c1CN(C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC2 2325853212 IIJNBMHWQSLWLJ-UHFFFAOYSA-N 488.470 5.409 0 50 JKAA Fc1ccc2c(c1)C1=C([C@H](c3ccccc3)O2)[C@H](c2ccc(Br)cc2)N2NC=NC2=N1 638127 RYXJLQPYRVIRSQ-GOTSBHOMSA-N 475.321 5.392 0 50 JKAA Cc1sc(NC(=O)[C@H](C)Oc2ccc3c(C)cc(=O)oc3c2)nc1-c1cccc(Cl)c1 935579 JTZVYWRDCRXHCD-ZDUSSCGKSA-N 454.935 5.593 0 50 JKAA CCc1nc(SCC(=O)N[C@H](C)CCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 1123587 VOZSPJHXUBGFCE-MRXNPFEDSA-N 469.676 5.335 0 50 JKAA CCCc1ccc(Oc2c[nH]nc2-c2ccc(OCc3cnn(-c4ccccc4)c3)cc2O)cc1 1158696 CZWDSDABFVKVHA-UHFFFAOYSA-N 466.541 6.292 0 50 JKAA O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cccc2c(Br)cccc12 2052091 MIMZGBZMVAHOJF-UHFFFAOYSA-N 453.283 5.748 0 50 JKAA COc1ccc2ccccc2c1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 2073827 XNAJMEYDZDLGLW-SANMLTNESA-N 478.577 6.496 0 50 JKAA COC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)COc1ccc(C)c(C)c1 2105384 HAYLDVBBMOUIRR-UHFFFAOYSA-N 464.370 6.143 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1Cl 2263120 KOEPQWVFJKKZFO-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1I 2322743 CBJMIORGLZLJOP-KKSFZXQISA-N 468.338 5.883 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3sc4c(c3c2=O)CCCC4)cc1 2367946 YGEJSUGAXBRCOL-UHFFFAOYSA-N 479.602 5.504 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 2375440 WRDQJHVWEQTJEZ-CABCVRRESA-N 488.819 6.468 0 50 JKAA Cc1ccc(-n2c(S)nnc2-c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(C)c(C)c2)N3)c(C)c1 2791060 CZWSRDXMAIEBGV-GHTZIAJQSA-N 498.578 6.313 0 50 JKAA C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 2852886 PAHDGWDLWHXWBY-AWEZNQCLSA-N 465.358 5.091 0 50 JKAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)c1ccc(C)cc1Cl 2865884 GIBMVNWYVDMBBA-UHFFFAOYSA-N 478.957 5.557 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1Cl 2981971 DVSQKWHLYIMPDR-UHFFFAOYSA-N 484.166 6.813 0 50 JKAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1 2983951 QDVGTKGTEJRVHG-UHFFFAOYSA-N 483.952 6.201 0 50 JKAA COc1ccc(/C=C/[C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 3462412 CXFUCEJVFOZYKC-IGVGMEOHSA-N 454.555 5.683 0 50 JKAA COc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)N(C)Cc4ccccc4)cc32)c1 8595247 XNDFDMBEZFFJDS-UHFFFAOYSA-N 494.616 6.279 0 50 JKAA CSc1ccc(CCNC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccc(C)c(C)c3)c2C)cc1 8598654 LWLQBXJQBWXFPE-UHFFFAOYSA-N 486.685 5.976 0 50 JKAA O=C(Nc1ccc(N2CCC(NCCc3nc(-c4ccccc4)cs3)CC2)cc1)C1CCCC1 11913273 MFJOSQHGCGYHKZ-UHFFFAOYSA-N 474.674 5.740 0 50 JKAA COCc1c(C(=O)N[C@H]2CCCc3ccccc32)c(=O)cc(C)n1CCc1ccccc1Cl 12002176 QCAPXZYCOYOBSH-QHCPKHFHSA-N 464.993 5.007 0 50 JKAA CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)CCc2ccccc2Cl)CC1 12133366 XSFLCFHOJSDKNZ-DEOSSOPVSA-N 476.995 5.269 0 50 JKAA CN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1 12246044 GEWOXPMCGXNQOG-GDLZYMKVSA-N 479.628 5.067 0 50 JKAA COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=S)Nc2ccccc2)cc1 13496999 POKYFHULMBELKE-JOCHJYFZSA-N 466.404 6.006 0 50 JKAA O=C(N[C@H]1CCCc2ccccc21)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641669 WFUDOMSETYXLBR-NRFANRHFSA-N 451.551 6.426 0 50 JKAA COc1cc(CN2CCC(n3c(Cc4ccc(F)cc4)nc4cccnc43)CC2)cc(OC)c1OC 14884022 KBMJNXMOMDSCJU-UHFFFAOYSA-N 490.579 5.024 0 50 JKAA Clc1cccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)c1 14972217 QAORQMBAKLEVDN-DEOSSOPVSA-N 483.081 5.631 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3cccnc3c2)CC1 14994038 XYCLICWXSZUOTR-GDLZYMKVSA-N 485.603 5.871 0 50 JKAA CCc1c(C)sc(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)c1C(=O)Nc1ccccc1OC 20191412 SYKWJGZGAQPQGL-OALUTQOASA-N 469.006 6.275 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN23)cc1 25572747 VKZZTEQTMSECKM-URXFXBBRSA-N 481.321 5.349 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3cccs3)ccc2c1NC(=O)c1ccccc1C 67641641 NCUCBTBMMDRSKK-INIZCTEOSA-N 479.627 5.898 0 50 JKAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@H]2C1 239038917 FDKVOVARDOUYHG-BAEUJYSMSA-N 453.538 5.541 0 50 JKAA C[C@H](c1nnc(SCC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)n1-c1ccccc1)N1CCCCC1 240626773 HJCGSLHUHDNZRJ-SSGUZSCKSA-N 481.710 5.237 0 50 JKAA C[C@@H](c1nnc(SCC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)n1-c1ccc(F)cc1)N1CCCCC1 241693965 QJGHVDPFCCPILJ-VDCVCMFOSA-N 499.700 5.376 0 50 JKAA CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CN3CCCC[C@H]3C)cc12 245238391 MTJUAQXHZQBOCH-OFNKIYASSA-N 464.606 5.038 0 50 JKAA CC(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 253471115 LYJYZVIBXGVETA-KWWFCQITSA-N 484.596 5.127 0 50 JKAA COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)cc2c1OCO2 253528729 OENMPHULXSOBTB-WYXSGUJESA-N 454.607 5.182 0 50 JKAA O=C1C[C@H](c2cc3ccccc3nc2O)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253623763 KHANYFLSGOSDQI-GOSISDBHSA-N 453.425 5.294 0 50 JKAA biogenic Cc1cc(Cl)c(Cl)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)Cl)cc12 1875302444 QSULGUCAEZRUQC-UHFFFAOYSA-N 497.778 5.780 0 50 JKAA O=C(N[C@H]1COc2cccc(Cl)c21)C12C[C@@H]3C[C@H](C1)CC(C(F)(F)[C@H](F)C(F)(F)F)(C3)C2 1875343315 WZKCOFRRVOWZCX-UBGBVFCPSA-N 481.864 6.012 0 50 JKAA O=C(CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1)NCCc1cccc2ccccc12 1875351887 MPBVMKDMLRUTFR-UHFFFAOYSA-N 478.596 5.201 0 50 JKAA Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCc4ccccn4)c3)c3ccccc23)cc1 718341 NMCJNSQIIPFBBU-UHFFFAOYSA-N 495.608 5.531 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 824221 QXEOSCFXKVJEQP-UHFFFAOYSA-N 476.985 5.988 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 825548 MTEHEAMBEZEEHK-UHFFFAOYSA-N 450.342 5.686 0 50 JKAA CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccc(OC)cc1 1119459 MEUITXVVUNGQEJ-UHFFFAOYSA-N 486.022 5.481 0 50 JKAA CCOC(=O)c1ccc(NC(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1 1119814 SOUUIYLAQMKZQR-UHFFFAOYSA-N 461.349 5.676 0 50 JKAA Cc1sc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)o2)nc1-c1ccccc1 1142980 JUXLGXZUEHBFGH-UHFFFAOYSA-N 480.615 5.935 0 50 JKAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 1151149 VTDCCFFLCRCTOI-CQSZACIVSA-N 481.426 5.914 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2ccc(Cl)cc2Cl)cc1 1163609 PHLKVFLZZSOEDK-UHFFFAOYSA-N 491.440 5.748 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 1173129 NYBMUAXNMKGEPU-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)sc2c1CCCCC2 1895917 VDSACPFREVUMDI-UHFFFAOYSA-N 494.642 5.429 0 50 JKAA CC(C)(C)c1ccc(C(=O)N[C@H](Nc2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 2678299 JFBHJQFVQAEIKG-KRWDZBQOSA-N 478.645 6.285 0 50 JKAA O=C(Nc1ccc(Br)c2cccnc12)c1cccc(COCC(F)(F)C(F)F)c1 2768326 YKKSULUUGOSIKP-UHFFFAOYSA-N 471.248 5.667 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3cc(Br)ccc3n2)cc1 2774072 PLIAECSWZIRPEY-HZPDHXFCSA-N 469.379 5.312 0 50 JKAA COc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1 2813126 DHGNNUSAYNGVKE-UHFFFAOYSA-N 479.023 5.236 0 50 JKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1 2859412 RWNLTQYVSAGNQJ-UHFFFAOYSA-N 472.500 6.829 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(Cl)c(Cl)c2)cc1 2876826 FCTNCLHXAZBKMS-UHFFFAOYSA-N 485.339 5.414 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2cccc(Cl)c2Cl)cc1 2884973 JMKGMTBMWDXAIA-UHFFFAOYSA-N 497.831 6.098 0 50 JKAA COc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 2929617 QQWVAOHKJZVZAO-CIAFOILYSA-N 468.336 6.234 0 50 JKAA O=C(CSc1cn(CC(=O)N2CCCCC2)c2ccccc12)Nc1ccc(C(F)(F)F)cc1 8589613 MGCFYXRMKFJCIL-UHFFFAOYSA-N 475.536 5.403 0 50 JKAA CC(C)C(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(C3CCCCC3)cc2)CC1 12381887 UDTPKLWVQRFEBN-UHFFFAOYSA-N 463.622 5.056 0 50 JKAA Cc1cccc(-c2nc3cc4c(cc3cc2CN(CCN(C)C)C(=O)c2ccoc2)CCC4)c1 12453711 ARDCJBNTZQROMR-UHFFFAOYSA-N 453.586 5.496 0 50 JKAA O=C(c1ccccc1)[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 13616467 XOJQLDVZHMIIFU-NFBKMPQASA-N 467.750 5.855 0 50 JKAA CCOc1ccc(CN2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)cc1 13896046 FIWGTYWZCBXFTC-UHFFFAOYSA-N 456.630 5.569 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccc(OC(C)C)cc3)cnc2n1CCC(C)C 14541588 RIXQZFPRRXBVDC-UHFFFAOYSA-N 466.582 5.227 0 50 JKAA COc1ccccc1C(=O)NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1 20271195 RYKIHZLSYUIRKZ-UHFFFAOYSA-N 479.005 5.211 0 50 JKAA COC(=O)c1cc(C)sc1NC(=S)Nc1nn(Cc2ccc(Cl)cc2)cc1Br 20344899 LFSRPFNZFPYUSA-UHFFFAOYSA-N 499.843 5.313 0 50 JKAA CN(C)CCN(Cc1ccccc1)C(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 22241774 MKHZHNDHCAWMDQ-UHFFFAOYSA-N 485.672 5.068 0 50 JKAA Clc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1 31622763 QWWSXXGDZFIRHJ-UHFFFAOYSA-N 457.752 7.063 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239030582 CCJAVYGIRYDGIO-DXSZVSTRSA-N 476.532 5.289 0 50 JKAA CC(C)[C@@]12CO[C@@]3(O1)[C@H]([C@@H](C)C2)[C@]1(C)CC[C@]24C[C@]25CC[C@H](O)C(C)(C)[C@@H]5CC[C@@H]4[C@@]1(C)[C@H]3O 257347747 SUGCQRXFUUJLDY-GDYXCQASSA-N 472.710 5.545 0 50 JKAA C[C@@H](CCC(=O)NCc1ccccc1)[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 334162723 YJXVFRWCHMYWTD-FKFRFHNCSA-N 481.721 5.710 0 50 JKAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3Cl)c3c[nH]c4ccccc34)no2)cc1 1857798770 AJIISZTUSPUPMB-NRFANRHFSA-N 471.944 6.047 0 50 JKAA Nc1c(C(=O)N[C@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)cnn1Cc1ccccc1 2325825436 PVIHUDCCMJUVFZ-XMMPIXPASA-N 493.394 5.275 0 50 JKAA Cc1nn(C[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c(C)c1Br 626715 MXQVBBJHGDXHCE-HNNXBMFYSA-N 467.194 5.738 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccccc2)cc1 660568 NHUZXHNTBFJQGJ-UHFFFAOYSA-N 460.555 5.073 0 50 JKAA COc1cc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)ccc1OCc1ccc(Cl)cc1 942472 VDZSGZDCYURWNT-VZUCSPMQSA-N 451.906 5.351 0 50 JKAA CC(C)c1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 1110432 JOMLCNDSAJDUAD-VGOFMYFVSA-N 459.615 5.486 0 50 JKAA COc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)N4CCCCC4)c3)c3ccccc23)cc1 1134454 COJWCRPFKORDKF-UHFFFAOYSA-N 468.557 5.684 0 50 JKAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1 1138236 GJITVGYMMCFFDP-UHFFFAOYSA-N 468.884 5.193 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2cccc3ccccc23)cc1 1166044 HMVLFTILCFJWRE-UHFFFAOYSA-N 464.974 5.712 0 50 JKAA O=C(Cc1cccc2ccccc12)N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl 1232982 PJULBIVGLVPJRH-LJQANCHMSA-N 484.811 5.321 0 50 JKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1C(=O)c2ccccc2C1=O 2092154 OXMOBZNUJVHQOV-UHFFFAOYSA-N 482.608 5.093 0 50 JKAA CSc1ccccc1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 2848473 FKHABNPHXNFOIP-UHFFFAOYSA-N 495.453 5.545 0 50 JKAA C[C@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)c1ccccc1 2918356 CJZWITBGLNOZPU-KRWDZBQOSA-N 477.413 5.062 0 50 JKAA CCOc1cc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)c1ccco1 2979800 GQZOYIWQCPFYRM-SFQUDFHCSA-N 482.286 5.005 0 50 JKAA O=C(Nc1nc2ccccc2n1CCN1CCCCC1)c1cccc(COc2ccc(Cl)cc2)c1 8440483 NFMPRBIJRGIVPW-UHFFFAOYSA-N 489.019 6.007 0 50 JKAA COc1cc(/C=C/C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc(OC)c1OC 8964774 XJFHUTJCTVYBPI-VJTRXNGTSA-N 458.558 5.704 0 50 JKAA biogenic O=C(N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)c1ccccc1 9061791 NGYTWXMTJVOFHC-UHFFFAOYSA-N 476.580 6.521 0 50 JKAA Brc1ccc(NC2C3CC4CC2CC(C3)C4Nc2ccc(Br)cc2)cc1 9635924 ZASNNNRXYNHPJI-UHFFFAOYSA-N 476.256 6.539 0 50 JKAA O=C(NC[C@@H]1CCC2(CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)O1)c1ccccc1 11910401 QKZMTBZVSDPFJL-NDEPHWFRSA-N 470.613 5.209 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cc1OC 12332541 UDNLJXSXPGOMGE-DEOSSOPVSA-N 496.648 5.500 0 50 JKAA Cc1ccc(C)c(OCCn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)c1 13894099 DLXHOIUAJLNMKE-QQXSKIMKSA-N 465.578 5.107 0 50 JKAA Cc1ccccc1OCCOc1ccc(Br)cc1/C=C1\N=C(c2ccccc2)OC1=O 22238514 JDPQBFNDPIMLOA-PGMHBOJBSA-N 478.342 5.560 0 50 JKAA O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)OC[C@@H](C(=O)O)c1ccccc1 25584673 KZPZBFSMBCMNFT-HSZRJFAPSA-N 460.917 5.147 0 50 JKAA O=C1N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 169691874 LCFQAVXMORLZAL-UEXGIBASSA-N 499.272 5.357 0 50 JKAA CCN1/C(=C/C2=C/C(=C3/CCC[n+]4c3sc3ccccc34)CCC2)Sc2ccc3ccccc3c21 685944221 CTBRJWUIFGDWFY-UHFFFAOYSA-N 493.721 8.473 0 50 JKAA CC(=O)O[C@@H]1C=C2CC[C@@H]3[C@@H]4CC[C@](OC(C)=O)([C@@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 1772492813 GPFQIFZERGQIHH-QMXURBGNSA-N 460.611 5.134 0 50 JKAA O=C(NCc1cccnc1)c1c(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)sc2c1CCCC2 1775977749 WDVGMNFWRRQSHV-WOJBJXKFSA-N 466.006 5.348 0 50 JKAA O=C(NC[C@@H](Cc1cc2ccccc2s1)C(=O)O)OCC1c2ccccc2-c2ccccc21 1857784162 HZHSIWLNWQWZMW-GOSISDBHSA-N 457.551 5.683 0 50 JKAA Cc1nc2ccc(-c3nc(Cc4cccc(C(F)(F)F)c4)nn3Cc3ccccc3F)cc2[nH]1 1875347720 DEZYMBMJFABYEH-UHFFFAOYSA-N 465.454 5.927 0 50 JKAA O=C(Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)NCCc1cccc2ccccc12 1875352377 DLHZGHSLLHEPBA-UHFFFAOYSA-N 473.985 5.291 0 50 JKAA O=C(Nc1ccc2[nH]c(-c3ccc(Cl)cn3)nc2c1)c1csc(-c2cnn(-c3ccccc3)n2)n1 1875353206 XQEYKXLOWKLBHA-UHFFFAOYSA-N 498.959 5.235 0 50 JKAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccccc2Cl)n1-c1ccccc1 786837 SVNMHAYLAWNGFL-UHFFFAOYSA-N 464.978 5.539 0 50 JKAA CCCCCNC(=O)/C(NC(=O)c1ccccc1)=C(/Sc1ccc(Cl)cc1)c1ccccc1 2461596 NZQMKDHDMRXTMD-IZHYLOQSSA-N 479.045 6.537 0 50 JKAA C[n+]1c(-c2ccccc2)cc(-c2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1-c1ccccc1 2531030 MACZMPWYWGMBMI-UHFFFAOYSA-N 490.650 7.671 0 50 JKAA O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2736216 ULRRHGONGSTBES-UHFFFAOYSA-N 451.309 5.867 0 50 JKAA O=C(Nc1ccccc1Sc1ccccc1)c1cnn2c(C(F)(F)F)cc(C3CC3)nc12 2781498 CITVHXYLLVAFCP-UHFFFAOYSA-N 454.477 6.029 0 50 JKAA Cc1cccc(C)c1NC(=O)COc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl 2840736 PLSMPHLHLDULIE-UHFFFAOYSA-N 461.945 5.980 0 50 JKAA Cc1c(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCC3)oc2ccc(F)cc12 2866571 XEKGOKCHXZABDI-UHFFFAOYSA-N 462.546 5.655 0 50 JKAA O=P(OCC(F)(F)F)(OCC(F)(F)F)O[C@H](c1ccccc1)C(Cl)(Cl)Cl 2900645 CTFRCZWTUYYXSF-SECBINFHSA-N 469.529 6.380 0 50 JKAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Br)c3)N2C1=O 3127850 VGLCUSALIIPMIE-PZJWPPBQSA-N 452.352 5.009 0 50 JKAA CCCCCCc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 4558610 ZQZXARNGCARJOV-FQEVSTJZSA-N 486.896 6.222 0 50 JKAA N=C(S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 8405929 QFEHABFGDJCADQ-XZOQPEGZSA-N 489.000 5.491 0 50 JKAA COc1ccc(-c2csc(-c3c(N)c(C(=O)c4ccc(OC)c(OC)c4)n4ccccc34)n2)cc1 8611685 YGTPGPOSXXPVOW-UHFFFAOYSA-N 485.565 5.569 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 8984878 FCUICQAEDQEMQO-UHFFFAOYSA-N 491.034 5.213 0 50 JKAA COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 9971423 ZCKLILHZWBBLHX-UHFFFAOYSA-N 451.331 5.055 0 50 JKAA COc1ccc(C(=O)N2CCC(Oc3cccc(CN(C)Cc4cccc5ncccc45)c3)CC2)cc1 11871929 QHSYPAMVWCSSRY-UHFFFAOYSA-N 495.623 5.559 0 50 JKAA Cc1ccc2nc(-c3ccccc3C)c(CN(C[C@@H]3CCCO3)C(=O)Cn3ccc(C)n3)cc2c1 12210163 QYFPXDSHVRLZGU-VWLOTQADSA-N 468.601 5.231 0 50 JKAA Clc1ccc(C2=NN(c3ccccc3)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1 13766248 IETQAJNQIGSOHS-LJAQVGFWSA-N 474.995 7.548 0 50 JKAA CC[C@@H](NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2)c1ccc(C(C)C)cc1 13959821 IXWFAAUSESOWRL-FMWRSJORSA-N 485.470 5.727 0 50 JKAA O=C(NCCc1ccccc1)[C@H]1CC12CCN(Cc1cccc(OCc3ccccc3)c1)CC2 14888062 ABGYIKONQKFQBH-MUUNZHRXSA-N 454.614 5.227 0 50 JKAA Cc1cc(=O)c(C(=O)NC2CCCC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 14987857 XWILTWRBLOZWIW-OAQYLSRUSA-N 471.047 5.923 0 50 JKAA O=C(CC1CCCC1)N1CCC[C@H](COc2ccc(CN3CCN(c4ccccc4)CC3)cc2)C1 14998488 VVJITDCEMPBRTE-MHZLTWQESA-N 475.677 5.207 0 50 JKAA C[C@H]1CN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@@H](C(C)(C)C)C3)C[C@@H](C)O1 15835883 YUMBRZSXSXEEMK-IXDOHACOSA-N 472.626 5.540 0 50 JKAA O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CNc1ccc(I)cc1 16400172 ZKCFDDJEMVGZJN-OQLLNIDSSA-N 470.719 5.051 0 50 JKAA Cc1cccc(-n2c(SCC(=O)c3ccccc3)nc3ccc(Br)cc3c2=O)c1 16447660 WXALBVBEEAEMPX-UHFFFAOYSA-N 465.372 5.432 0 50 JKAA COc1ccc(C)cc1NC(=O)CSc1nc2c(-c3ccc(C)cc3)csc2c(=O)n1C 16846701 VJGMYESCYOVZAH-UHFFFAOYSA-N 465.600 5.018 0 50 JKAA Cc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C=C(c1ccc(I)cc1)N2 100716758 TZKDADMXNGNNPQ-QGZVFWFLSA-N 493.146 5.010 0 50 JKAA O=C1C[C@H](c2ccc(-c3ccccc3C(=O)O)o2)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253399269 CSPOKPLJVKDMTL-HXUWFJFHSA-N 496.446 5.998 0 50 JKAA biogenic CC(=O)OC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 253499999 SYAZYBRDBNTORM-KCYBXKAUSA-N 498.704 6.759 0 50 JKAA biogenic CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1)c1ccc(C(C)(C)C)cc1 1775976322 QHRWUWIZGTXPRF-HSZRJFAPSA-N 479.621 5.469 0 50 JKAA Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3ccc(I)cc3)cc12 1776002154 CTXBMHRFKQXERS-UHFFFAOYSA-N 477.302 5.391 0 50 JKAA COc1ccccc1-n1cc(-c2ccccc2)c2c(NCc3ccc4c(c3)OCO4)ncnc21 1857800074 CXFNQKBAYIVBFB-UHFFFAOYSA-N 450.498 5.437 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1 1875272810 ZALFTZPIVRJESH-UHFFFAOYSA-N 482.588 6.410 0 50 JKAA CCCCn1ccnc1-c1cccc(NC(=O)NCc2ccc(-c3ccc4ccccc4c3)cc2)c1 1875352002 PPRZJRISPJCJGA-UHFFFAOYSA-N 474.608 7.492 0 50 JKAA O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)c1ccc(F)cc1 952441 IDTWDRIHJKAMTF-UHFFFAOYSA-N 462.527 5.821 0 50 JKAA COC(=O)c1sc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(C(=O)OC)c1C 953000 ZTDLIAFKIVAOFJ-LJQANCHMSA-N 455.557 5.102 0 50 JKAA C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)c2C(N)=O)C1 995260 RBCBWXQCFNKTOK-LBPRGKRZSA-N 482.030 6.154 0 50 JKAA COc1ccccc1[C@H](CCN(Cc1ccc(OC(C)C)cc1)C(=O)c1ccco1)c1ccco1 1072554 JQMLTTSBXZDLMN-VWLOTQADSA-N 473.569 6.533 0 50 JKAA biogenic COc1cc2c(cc1OC)[C@@H](c1cc(Br)ccc1F)N(C(=O)CC(C)C)CC2 1089457 CTVYKJDUDDRTPJ-QFIPXVFZSA-N 450.348 5.126 0 50 JKAA CCOc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)cc2)c2ccc3oc4c(c3c2)CCCC4)cc1 1134235 WZOCCRTZAWVFDL-UHFFFAOYSA-N 489.593 6.054 0 50 JKAA CCOc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(C)cc2)cc1 1142482 KCVSFSOYVBUUKU-UHFFFAOYSA-N 479.627 5.502 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 1178155 ZFOVLHWITJSBIE-UHFFFAOYSA-N 497.831 5.785 0 50 JKAA O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)Nc1ccc(F)cc1 1180237 OBIPXQBYIZYTHX-UHFFFAOYSA-N 471.966 6.072 0 50 JKAA COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1 1428772 GKLPLPBLPACLBI-UHFFFAOYSA-N 480.446 5.529 0 50 JKAA COC(=O)c1c(N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2058164 XCDYQDAYVWJNEZ-LJQANCHMSA-N 475.825 5.260 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2csc(C)c2CC)sc(C)c1-c1ccc(C(C)(C)C)cc1 2112177 SZNUBXXXUAJPEV-UHFFFAOYSA-N 483.699 7.772 0 50 JKAA C[C@@H](CNC(=O)C(c1ccccc1)c1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1 2132649 DPMQXUHCMGDSMR-QHCPKHFHSA-N 462.593 5.272 0 50 JKAA CC[C@H](C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 2195513 MKBHITPWTKTRBS-KRWDZBQOSA-N 478.017 6.283 0 50 JKAA O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 2236744 HOXMYDPNLNEJSC-RMKNXTFCSA-N 469.900 5.953 0 50 JKAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3N2)cc1 2301532 JKJNFOHBTCPXLK-ROUUACIJSA-N 484.400 6.003 0 50 JKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3cc(Br)ccc3n2)cc1 2581540 JPSAVMVYVISKNR-UHFFFAOYSA-N 494.772 6.666 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3ccc(C(=O)O)cc3)c3ccccc3n2)c1 2777334 WRLLFFXPRBBLEJ-UHFFFAOYSA-N 499.592 5.762 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1cc(I)ccc1Cl 2847986 SJZHPLFYVMRKJO-UHFFFAOYSA-N 485.561 5.378 0 50 JKAA O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccccc1Cl)c1ccc(Cl)cc1 3003145 PICIFEWMCDHLDD-UHFFFAOYSA-N 467.352 5.717 0 50 JKAA CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c2ccc([C@]3(C)CC(C)(C)Nc4ccccc43)cc21 3121725 UBXUGGWPMIHLFN-HKBQPEDESA-N 468.616 7.568 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCCCC2 4065210 IXWASNKSLIBMBK-UHFFFAOYSA-N 465.644 6.477 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1OC 10059511 JRWHZPDXLXYKFK-UHFFFAOYSA-N 466.950 5.027 0 50 JKAA O=C(Cc1ccc(F)cc1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 12279401 BECNGMJSTHULJR-VWLOTQADSA-N 453.579 5.259 0 50 JKAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(Cc4cccn4-c4ncccn4)C3)c2)c1 12386618 CEOUNPQDYWGFTL-XMMPIXPASA-N 451.574 5.093 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O 14089755 YJBVHJIKNLBFDX-CWDIIBEGSA-N 498.748 7.660 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)cc1C 16312546 RIWHHIOLXWBFQD-UHFFFAOYSA-N 493.025 5.769 0 50 JKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 25579264 QAJLFPGURJQZRL-BKMJKUGQSA-N 464.949 5.998 0 50 JKAA O=C(CSC(=S)N1CCCCC1)N1N=C(c2cccs2)C[C@H]1c1ccc(Cl)cc1 33814623 CKCMRUWAWCROLR-SFHVURJKSA-N 464.081 5.583 0 50 JKAA Brc1ccc(Nc2ccc(-c3ccc(Nc4ccc(Br)cc4)cc3)cc2)cc1 43681910 DXTBWEYORVJILO-UHFFFAOYSA-N 494.230 8.366 0 50 JKAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)Nc1sc(C)c(-c2ccc(C(C)C)cc2)c1C(N)=O 239310311 IIMCIONEANYPFY-RPHTVSPISA-N 480.630 5.578 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)cc1Cl 248378590 JZHVNRGUCDCXCD-QPPBQGQZSA-N 483.793 6.744 0 50 JKAA C[C@H](Nc1ccccc1NC(=O)COc1ccc(C(=O)c2ccccc2Cl)cc1)c1ccccc1 1875346325 AECJNQBUYXZZEJ-FQEVSTJZSA-N 484.983 6.762 0 50 JKAA CCn1ncc(NC(=O)OC(C)(C)C)c1/C=C/c1nc(-c2ccc(-n3cnc4ccccc43)nc2)no1 1875351621 CLPRUUUXRFFSHC-ACCUITESSA-N 498.547 5.204 0 50 JKAA O=C(Nc1csnc1-c1cccc(C(F)(F)F)c1)[C@H]1CCOc2ccc(Br)cc21 2325842566 AVLHDIDNBFKWHZ-AWEZNQCLSA-N 483.309 6.096 0 50 JKAA Cc1cnc(O)n1-c1cccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1 2332237396 PTVZJOYYZBCBJT-OUKQBFOZSA-N 467.554 5.452 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3cccc(OC)c3)n2-c2ccc(Cl)cc2)cc1 633463 RUCWKHOKRYZETE-UHFFFAOYSA-N 480.977 5.336 0 50 JKAA O=C(c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccc2)CC1 976771 XDQWTEOFCAOZKJ-UHFFFAOYSA-N 485.897 5.031 0 50 JKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 999490 SOVHYSAZYYNOLY-CUKSUCCVSA-N 475.342 6.253 0 50 JKAA CC(=O)n1cc([C@@H](SCc2ccccc2)[C@@H](NO)C(=O)OCc2ccccc2)c2ccccc21 1082589 DNWGJDISEKOIDS-CLJLJLNGSA-N 474.582 5.367 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@@H](C)Oc1ccccc1 1127529 MSQSVZMHNPEMOL-CYBMUJFWSA-N 451.379 5.476 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1c2ccccc2Sc2ccccc21 1867539 SDUCRPRIVOTQMZ-UHFFFAOYSA-N 480.596 5.779 0 50 JKAA O=c1c2c(-c3ccccc3)csc2nc(SCCOc2ccccc2)n1-c1ccccc1 1895875 ZCESLHAXDAMKAC-UHFFFAOYSA-N 456.592 6.285 0 50 JKAA Cc1cc(C)cc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1 2258266 RNBXDVFYYYWYQR-UHFFFAOYSA-N 494.418 5.439 0 50 JKAA CCOP(=O)(OCC)[C@H](Nc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1 2810189 KVEPJEFZJSMKGX-KRWDZBQOSA-N 466.234 6.845 0 50 JKAA CCCCOc1c(Cl)cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1Cl 2853994 XKJOCVXQIJOKGV-UHFFFAOYSA-N 473.403 5.438 0 50 JKAA O=C(NC(=S)Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1)c1cccc(Cl)c1 2979760 DUWPQRUHZJRXSN-UHFFFAOYSA-N 488.794 5.482 0 50 JKAA CCCCOc1ccc(-c2cc(C(=O)N3N=C(C)C[C@]3(O)C(F)F)c3ccccc3n2)cc1 4199772 BPASIYCGWLXFPM-VWLOTQADSA-N 453.489 5.256 0 50 JKAA CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 8691712 MNFWZFBOPHBPIM-QYRZKEDASA-N 461.561 5.792 0 50 JKAA COc1ccc(-c2cs/c(=N\c3ccc(SC(F)(F)F)cc3)n2Cc2ccccc2)cc1 9183426 DTUFCLGOTJOCHE-NFFVHWSESA-N 472.557 7.118 0 50 JKAA CC(=O)c1ccc(OCC(=O)N2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 11782771 ZVZJDAUICZSLRT-RUZDIDTESA-N 492.579 5.193 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 11908821 PENIDOQWQWCUEN-AREMUKBSSA-N 474.630 5.188 0 50 JKAA O=C(Cc1cc2ccccc2n1Cc1ccccc1)Cc1cc2ccccc2n1Cc1ccccc1 12376622 SQKQJRBYCKJPLC-UHFFFAOYSA-N 468.600 7.047 0 50 JKAA Cc1cc(C(F)(F)F)n(-c2ccc(NC(=O)NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1 12446091 ZWIITYBDLMKIID-UHFFFAOYSA-N 456.346 5.180 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2ccc3nsnc3c2)CC1 12573357 KXHAVNUPZHIRCO-XMMPIXPASA-N 495.048 5.533 0 50 JKAA Cc1ccc(C(=O)N2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)s1 14960662 DUYBMLNGPFFUBN-LJQANCHMSA-N 492.622 5.536 0 50 JKAA CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@@H]12 15767826 ZCLNFNIEJJCMHB-BCBQGPIMSA-N 455.557 6.098 0 50 JKAA O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc(-c2ccccc2)nc2ccc(Cl)cc12 20530301 XYSPJHSAAWIYCX-UHFFFAOYSA-N 455.945 6.044 0 50 JKAA FC(F)Oc1ccc(-c2nn(-c3ccccc3Cl)c(-c3ccc(OC(F)F)cc3)c2Cl)cc1 20617870 UQXDUGJLROTHCE-UHFFFAOYSA-N 497.275 7.716 0 50 JKAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5cccc(Cl)c5)oc4C)CC3)c2c1 22752879 YECWXFKOSKEVBN-UHFFFAOYSA-N 493.991 5.126 0 50 JKAA biogenic,in-vitro CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 25783908 NNPCGABVDIDHAE-ZEQRLZLVSA-N 458.974 5.866 0 50 JKAA COc1ccc2c(c1)C1=C([C@H](c3ccc(F)cc3)N3N=CNC3=N1)[C@H](c1ccc(Cl)cc1Cl)O2 25784086 DFXLKJFTZPVGGL-ZEQRLZLVSA-N 495.341 5.945 0 50 JKAA O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Br)c1)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 101360564 LIKKPYHHTRGSFE-JPMIEVGJSA-N 482.377 5.873 0 50 JKAA C[C@@H](CCC(=O)NCCC1=CCCCC1)[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 206183446 LJUXDQVJXWJXEQ-AKPNXKLDSA-N 499.780 6.400 0 50 JKAA C[C@H](OC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1)C(=O)c1ccccc1 239159675 MOYAGNGTQRBWKQ-RKLBZIAJSA-N 481.548 5.188 0 50 JKAA O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@H]1c1nc2ccccc2s1 241644251 PPNVOVOBBAEMKC-FIPFOOKPSA-N 482.609 5.081 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@H]32)C1 257349216 MOCXVMUOQCSGGF-KWWAJZRASA-N 458.727 7.464 0 50 JKAA Cc1cn(CN2CCC(c3csc(-c4ccc(Cl)cc4)n3)CC2)c(=O)n1-c1ccc(Cl)cc1 1875320262 MYFHFCKDOKBCSB-UHFFFAOYSA-N 499.467 6.215 0 50 JKAA COc1cccc([C@@H]2[C@@H](C(=O)N(CC3CC3)c3ccc(Cl)c(Cl)c3)CC(=O)N2C2CC2)c1 1875346840 NRJOKIFUWJHNIS-GBXCKJPGSA-N 473.400 5.497 0 50 JKAA CCOCCn1nc(-c2ccnc(Oc3ccccc3)c2)nc1-c1ccc(-n2cccn2)c(C)c1 1875348937 HPXGMJQPQFOMNR-UHFFFAOYSA-N 466.545 5.330 0 50 JKAA O=C(Cc1cccs1)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)cc1 838328 MEXZBALUJPSCPD-UHFFFAOYSA-N 470.506 5.228 0 50 JKAA CC1=CC(C)(C)N(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccccc21 996445 VDWWLXVTPZPACL-RUZDIDTESA-N 450.538 5.123 0 50 JKAA O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccc(-c2cc3ccccc3oc2=O)c1 1065327 IBTMQABPQGVGIC-UHFFFAOYSA-N 460.917 5.202 0 50 JKAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2 1124400 INRITQPXWRHPBQ-UHFFFAOYSA-N 455.377 5.145 0 50 JKAA COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cccs1 1152166 DPWSSTXIHXLAII-UHFFFAOYSA-N 467.616 5.433 0 50 JKAA CCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc2c1 1904869 IIAKXDNARGCEAY-MRXNPFEDSA-N 450.409 5.208 0 50 JKAA CC(C)c1ccccc1NC(=O)CSc1ncnc2scc(-c3ccc(Br)cc3)c12 1911908 FRSCMBJMBWLWEL-UHFFFAOYSA-N 498.471 6.975 0 50 JKAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)COc1ccc(Cl)cc1Cl 2306241 NPCMBLDHIRQNKU-AREMUKBSSA-N 454.397 6.894 0 50 JKAA O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc(Br)cc1 2450878 OZKZBESQIKFNJU-UHFFFAOYSA-N 499.821 6.081 0 50 JKAA CCCCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 2852650 LSCJQEFZXGNKOE-UHFFFAOYSA-N 450.604 5.079 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)S(C)(=O)=O)cc1C 2853480 OPZPHYZPNJZYDI-UHFFFAOYSA-N 477.413 5.829 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@H](C(C)(C)C)C2 2984307 AWEAOXBZGMMPGW-INIZCTEOSA-N 480.605 6.551 0 50 JKAA N=C1S/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)N1c1nccs1 8856148 DBCULMBEMRCOCL-HHKDCCKLSA-N 485.421 6.509 0 50 JKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 9559800 KSTWALWZSHVTII-LJQANCHMSA-N 453.579 5.634 0 50 JKAA CSc1ccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)cc1 12099037 PANBYJIDXJKHLG-SANMLTNESA-N 473.642 5.039 0 50 JKAA COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(C(=O)c2ccccc2F)C2CC2)c1 12282600 YCRLFFQIVIBXAJ-UHFFFAOYSA-N 470.544 6.171 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)CCc3ccccc3)cnc2n1CC(C)C 14536482 WGMAEDSRJFQLLI-IBGZPJMESA-N 488.588 5.757 0 50 JKAA Cc1cccc(CN2CCC(c3nnc(SCc4ccc(F)cc4)n3Cc3ccccc3)CC2)n1 14982142 UUIKFBLROVECDE-UHFFFAOYSA-N 487.648 5.841 0 50 JKAA O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)N(Cc1ccccc1)Cc1ccccc1 19800261 AABOSJZVRWXMLQ-UHFFFAOYSA-N 490.603 6.225 0 50 JKAA COc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1cc(Cl)ccc1O[C@H]2c1ccccc1OC 25575336 OIODIVAEPSRRCX-RPBOFIJWSA-N 472.932 5.161 0 50 JKAA COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(OC)cc3O)cs2)cc1 45068095 DVDWHVAXQBGGCD-OAQYLSRUSA-N 463.584 5.950 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@@H]3[C@H]2C(=O)C[C@]2(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]32)C1 257347394 GXAQRLICWHEFJU-PDGAQXPNSA-N 470.694 6.419 0 50 JKAA CC(=O)O/C(C)=C1\CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 257348869 JMQKTPZTDQXLKF-VYUUTRASSA-N 460.611 5.340 0 50 JKAA CCSCCCc1nc(-c2cc3ccccc3cc2OC)n([C@@H]2CCOC3(CCCC3)C2)n1 1875349356 USLFUDIUJMBMBY-JOCHJYFZSA-N 465.663 6.457 0 50 JKAA CSc1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 1122200 YODUVKSZWBNEFR-UHFFFAOYSA-N 461.008 5.204 0 50 JKAA Cc1ccc(Oc2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@@]4(C)C3=O)cc2)cc1 1179628 WGPRFHOKEKZUBH-CVSGZUTASA-N 471.556 6.574 0 50 JKAA CCc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 1432706 KXQRYANSDSBPKG-UHFFFAOYSA-N 458.393 6.112 0 50 JKAA Cc1ccc2nc(NC(=O)c3cc(-c4cccc(Br)c4)nc4ccccc34)sc2c1 2081748 GWWBZOJVPPKYDC-UHFFFAOYSA-N 474.383 6.835 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3Cl)nnc2-c2cccnc2)cc1 2261571 QBTBVJKGWXHRLD-UHFFFAOYSA-N 494.020 5.729 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 2493818 NAIVFLMKIVKCKC-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2cccc(Cl)c2Cl)sc(C)c1-c1ccc(OC)cc1 2754954 XEEUMTBOYLTJFQ-UHFFFAOYSA-N 478.397 6.858 0 50 JKAA COc1cccc(OCc2ccc(C(=O)Nc3ccccc3I)cc2)c1 2762892 HJCSJLWSSKXKCJ-UHFFFAOYSA-N 459.283 5.131 0 50 JKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4cc(Br)ccc4Cl)c3)nc2c1 2811515 DNYIBYWKAFGPPJ-UHFFFAOYSA-N 455.739 6.780 0 50 JKAA Cc1c(NC(=S)NC(=O)c2cccc3ccccc23)cccc1-c1nc2ccccc2s1 2814033 OVYSJIDQUFXBRU-UHFFFAOYSA-N 453.592 6.552 0 50 JKAA CCCOc1ccc([C@H]2Oc3nc(SCCC)nnc3-c3ccccc3N2C(C)=O)cc1 2821961 SAHJMRAOWGNCIM-HSZRJFAPSA-N 450.564 5.274 0 50 JKAA COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)cc1 2824064 AKEDPYHBSIZHMO-DTQAZKPQSA-N 460.599 5.260 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 2835703 OPHCWSCVCOHYOW-UHFFFAOYSA-N 491.440 5.694 0 50 JKAA COc1ccc(N(C(=O)C2CCCCC2)c2nc(-c3ccc(C)cc3)c(C)s2)c(OC)c1 2838885 JDDBOZQTTIXFFH-UHFFFAOYSA-N 450.604 6.689 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1Br 2879826 LVKGSPIJCCOIRX-UHFFFAOYSA-N 453.336 5.281 0 50 JKAA CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 5946264 WERAXJZAPBQTMP-UHFFFAOYSA-N 471.601 5.389 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)c(C)c1 9553874 YLLKPFLJPJHBII-UHFFFAOYSA-N 470.594 5.875 0 50 JKAA CCCCCOc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1 12419868 SCKLCVOQHXMXOH-UHFFFAOYSA-N 452.345 5.296 0 50 JKAA COc1cccc(CC(=O)N2CC[C@@H]3[C@H](CCCN3C(=O)c3ccc(-c4ccccc4)cc3)C2)c1 12453618 NDZLLZMVVXUEPK-IXCJQBJRSA-N 468.597 5.058 0 50 JKAA Cc1c(C(=O)N[C@H](C)c2nccs2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 14989935 OEFGCLGJNQOOEF-QGZVFWFLSA-N 493.658 5.108 0 50 JKAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3cccc(C(=O)c4ccccc4)c3)cc2)cc1 16393982 DANODRUUVQDHCX-UHFFFAOYSA-N 484.573 5.557 0 50 JKAA Cc1cccn(C(=O)c2ccc(Cl)cc2Cl)/c1=N/C(=O)c1ccc(Cl)cc1Cl 20427400 WLKMBCPAYLSBOH-XIEYBQDHSA-N 454.140 5.840 0 50 JKAA COc1ccc2ccccc2c1CN1CCN(c2cccc3c2C(=O)N(Cc2ccsc2)C3=O)CC1 20913350 SJVAXRFIOFHJTE-UHFFFAOYSA-N 497.620 5.028 0 50 JKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 36370631 CGNXAMDXQQTBJJ-VQMACIEQSA-N 464.564 6.185 0 50 JKAA COc1ccc(C(=O)[C@H](C(=O)CCC(=O)Nc2cccc(Cl)c2)c2ccc(OC)cc2)cc1 100721464 LNBOJHOVVGGEGQ-VWLOTQADSA-N 465.933 5.312 0 50 JKAA CC(C)(C)OC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)N(COCC[Si](C)(C)C)c2ncccc21 169983365 UFRJXAASIIJVBI-AREMUKBSSA-N 481.669 5.124 0 50 JKAA C[C@@H](Sc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 170626721 XHLFDSIVLIXIJJ-CQSZACIVSA-N 481.426 5.914 0 50 JKAA O=C1[C@H]2[C@H](C(=O)N1c1ccc3ccccc3c1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 222192525 FIVDQFXNGPIFFY-GWIYSAMLSA-N 496.004 5.791 0 50 JKAA CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2CC[C@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 1848443713 RQBNSDSKUAGBOI-NQQFIGPMSA-N 460.743 6.741 0 50 JKAA Cc1cc(Oc2ccc(CNC(=O)c3cc(-c4ccc5c(c4)CCCC5)on3)cc2)ccc1Cl 1857800872 YGSBIRMOFWKXEX-UHFFFAOYSA-N 472.972 6.905 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=O)N=c4cc(-c5cc6ccccc6s5)[nH][nH]4)cc3)nc2c1 1875352839 RGAISKRYKPJTBC-UHFFFAOYSA-N 465.538 6.474 0 50 JKAA O=C(Cc1cccnc1)Nc1ccc(-c2nc(-c3ccc(-n4cnc5ccccc54)cc3)no2)cc1 2325878919 AJGFLEXCEAKIMI-UHFFFAOYSA-N 472.508 5.319 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(C)c5C)CC4)c3n2)cc1 648981 RFNGJRFAHYMVMF-UHFFFAOYSA-N 475.543 5.222 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3nc4c(cc3c(=O)n2-c2ccccc2C)CCCC4)cc1 1132645 MYGFIZHTQZRXAM-UHFFFAOYSA-N 470.598 5.007 0 50 JKAA COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4nc5ccccc5s4)coc3c2C)cc1OC 1160440 PJCJXVYMFVOEPD-UHFFFAOYSA-N 473.506 5.615 0 50 JKAA biogenic CCCc1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1ccc(Cl)c(Cl)c1 1170129 OADGZVMHPHNPSY-UHFFFAOYSA-N 481.401 6.348 0 50 JKAA O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCc1ccc(Cl)cc1)Nc1ccccc1 1423222 BSVUUDRDYTUXMC-QFIPXVFZSA-N 481.980 5.053 0 50 JKAA CCOc1ccc(-n2c(SC/C=C/c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 1769772 SVMOIGCINNRXHA-DHZHZOJOSA-N 474.651 6.530 0 50 JKAA O=C(CCc1ccccc1)Nc1ccc(Cc2ccc(NC(=O)CCc3ccccc3)cc2)cc1 1794353 LQJRCAPXDNBXNT-UHFFFAOYSA-N 462.593 6.420 0 50 JKAA Cc1ccc(-c2csc3nc(SCC(=O)N4CCCCC4)n(-c4ccccc4)c(=O)c23)cc1 1803313 TXNXRUHVNRCGBB-UHFFFAOYSA-N 475.639 5.527 0 50 JKAA Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)O[C@@H](C)C(=O)c3ccccc3)c2c1 2079436 JPIYQSNKJNZAQK-KRWDZBQOSA-N 474.354 6.401 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)c(Cl)c1 2145359 KGAGROVLYSDXBZ-UHFFFAOYSA-N 466.813 5.661 0 50 JKAA CC(C)(C)c1cc(Sc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc(C(C)(C)C)c1O 2191551 PSZQYTXVJCHAFT-UHFFFAOYSA-N 477.073 8.402 0 50 JKAA CCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12 2577099 CUXZNZLZJIHTER-UHFFFAOYSA-N 477.196 6.774 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 2687921 ZLZQTGPGCUPNJE-AIGDTVQASA-N 478.832 5.652 0 50 JKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cccc(Cl)c1 2978602 FDYABYNBUUUJQG-UHFFFAOYSA-N 478.788 6.026 0 50 JKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4Br)c3)nc2c1 2979614 DURQFUMBZWQGFZ-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA COc1cc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)ccc1OCc1ccc(Cl)cc1 6289361 FTYKXXJDWPTSRP-UHFFFAOYSA-N 496.032 5.655 0 50 JKAA COC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 8867667 DOPAKZNCXYINFI-DEOSSOPVSA-N 462.962 5.434 0 50 JKAA Nc1nc(CSc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)nc(Nc2ccccc2)n1 9375621 KTDISFQTEZSGNP-UHFFFAOYSA-N 471.977 5.753 0 50 JKAA Cc1cc(I)ccc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 9601694 FJLFGAAFLXPJOX-UHFFFAOYSA-N 452.361 5.024 0 50 JKAA O=C(c1ccccc1F)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 11783415 GIKSCPALBPWSEL-QHCPKHFHSA-N 451.513 5.408 0 50 JKAA Cc1ccc(CCC(=O)N2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)cc1 11869081 XVXANUKKZVFBGW-SANMLTNESA-N 471.597 5.492 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 15227336 FWLBTDSKOLXXGY-QPPBQGQZSA-N 463.331 5.210 0 50 JKAA Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n2ncc(-c3ccccc3)c2n1 20480012 JKDNVHLPRFNSDC-UHFFFAOYSA-N 459.597 5.616 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@]1(C)O 31440816 ZZTYPLSBNNGEIS-WSDDLPNQSA-N 472.710 6.204 0 50 JKAA biogenic,in-vitro COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1 72266312 LVXJQMNHJWSHET-AATRIKPKSA-N 469.948 5.155 0 50 JKAA investigational COC(=O)c1cc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)ccc1Cl 101360588 AEFJZCWEAUHHPH-YXVKNGOVSA-N 495.962 5.550 0 50 JKAA C[C@H](CCC[C@@]1(C)OCC(C)(C)N1[O])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 136475761 VPKXVMQRURBFJA-FQXGXKECSA-N 472.734 6.905 0 50 JKAA CCOC(=O)Nc1sc(-c2ccc(Oc3ccc(Cl)cc3)cc2)nc1-c1ccc(C)cc1 170623696 HQIYKLCESJKZGY-UHFFFAOYSA-N 464.974 7.800 0 50 JKAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 216050990 OQASNFYMODGQDL-UHSQPCAPSA-N 464.952 6.760 0 50 JKAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@]2(c2ccccc2)C(=O)N1c1ccc(F)cc1 239432939 WYEYBWIORLZCAK-UWPQIUOOSA-N 464.496 5.199 0 50 JKAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1cc(Br)ccc1N1CCCC[C@H]12 247996864 DFQKDNHRHDLHSE-RBBKRZOGSA-N 458.787 5.427 0 50 JKAA COc1ccc(OC)c(C2=NN(C(C)=O)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 253432992 QOLMKBUIWXGYBR-SANMLTNESA-N 466.541 5.254 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](c5ccccc5)[C@@H](C(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1 253499569 JWFNKWCLKCAFGV-KCNTYUSHSA-N 496.691 7.774 0 50 JKAA biogenic CC(=O)OC1=C2[C@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@H]2CC/C(=C(/C)OC(C)=O)[C@]2(C)C1 257357163 MJXIWIJKKNWYBQ-GXQVXKPXSA-N 458.595 5.609 0 50 JKAA O=C1C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263585902 NRNOIJZZYJOCDE-LJQANCHMSA-N 496.446 5.998 0 50 JKAA biogenic CC(=O)Nc1cc(NC(=O)N(Cc2ccc(-c3ccccc3C)s2)C(C)C)c(F)cc1F 748441882 CWYZJAKSXQECJH-UHFFFAOYSA-N 457.546 6.403 0 50 JKAA Cc1c(OCC(=O)Cc2ccccc2)c(-c2ccno2)cc2c(-c3ccccc3)cc(=O)oc12 827851095 OUEJOIHXWRPCON-UHFFFAOYSA-N 451.478 5.614 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)Nc2ccc(C(=O)OC)cc2)cc1F 1775965140 FRLNLTZUAQHWPS-XZOQPEGZSA-N 499.542 5.606 0 50 JKAA CCCCC1CCC(c2ccc(OC(=O)[C@H]3CC[C@@H]([C@H]4CC[C@H](CCC)CC4)CC3)cc2)CC1 1857777587 LCOGJPXBBIRCAF-RWAWSKHDSA-N 466.750 9.469 0 50 JKAA O=C(NC1CCCCC1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 647006 CUXJAPINNVFJAB-IRXDYDNUSA-N 471.321 5.368 0 50 JKAA CCOC(=O)c1c(NC(=O)c2csc(C)c2C)sc(C(=O)Nc2ccccc2C)c1C 649267 MBHPAEJSNUIQMV-UHFFFAOYSA-N 456.589 5.725 0 50 JKAA COc1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 870084 ROOCQVSRVQKECA-UHFFFAOYSA-N 472.566 5.343 0 50 JKAA COc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1Br 1145320 FIKJXACZWQKAAP-MFOYZWKCSA-N 466.740 5.030 0 50 JKAA O=C(Nc1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1)c1ccccc1 1196873 BGUZLSODRLLPRW-UHFFFAOYSA-N 455.750 5.700 0 50 JKAA O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCCC[C@H]1c1cccnc1 1423811 QMNWXSUUWIKMAI-FQEVSTJZSA-N 469.442 5.317 0 50 JKAA O=C(Nc1cccc(Br)c1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 2181753 MGVAZBIGYZSKEJ-UHFFFAOYSA-N 480.365 6.979 0 50 JKAA CC1(C)Cc2c(sc3nc(SCc4ccc(Cl)cc4)n(Cc4ccccc4)c(=O)c23)CO1 2283153 PCVKZQMOMRJUQU-UHFFFAOYSA-N 483.058 6.303 0 50 JKAA Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccccc1Br)CC(=O)N2 2724180 XDULHXNIDQDKLD-QFIPXVFZSA-N 453.311 5.081 0 50 JKAA CCOCCCn1c(S)nnc1-c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(C)c(C)c1)N2 2791960 RKKYCTQNWPWONB-AEFFLSMTSA-N 480.560 5.134 0 50 JKAA COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1CSc1nc2ccccc2s1 2817963 JVPASSGUXNKSTF-DEOSSOPVSA-N 457.624 6.314 0 50 JKAA biogenic CSc1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 2848126 YBTLVIIPFUQWID-UHFFFAOYSA-N 475.035 5.200 0 50 JKAA Fc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)c1 2882627 APMGWSOYQIEBHD-OAQYLSRUSA-N 450.926 6.127 0 50 JKAA COc1ccccc1OCCOc1ccc(Br)cc1/C=C1\N=C(c2ccccc2)OC1=O 2984195 JIVXBHBHRXQWSB-SILNSSARSA-N 494.341 5.260 0 50 JKAA O=C(CSc1ccccn1)Nc1ccc2nc(SCC(=O)Nc3ccccc3F)sc2c1 6457184 CBAAXOWABFXTSC-UHFFFAOYSA-N 484.603 5.292 0 50 JKAA CCCCc1ccc(NC(=O)C(Nc2ccc(CCCC)cc2)(c2ccccc2)c2ccccc2)cc1 8450800 IQWJWGQMNJXXBU-UHFFFAOYSA-N 490.691 8.366 0 50 JKAA CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)ccc1OCc1ccccc1Cl 9145005 MXPOSZAVPDJKHA-HHHXNRCGSA-N 488.971 6.677 0 50 JKAA Cc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1 11789391 QYXIABZAOJQDQC-UHFFFAOYSA-N 469.541 5.130 0 50 JKAA COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(C(=O)c2ccc(F)cc2)C2CC2)c1 12154599 BMGWXBVYZQLTNN-UHFFFAOYSA-N 470.544 6.171 0 50 JKAA COC(=O)c1sc2nc(CN3CCCC[C@H]3c3cccnc3)ccc2c1NC(=O)C1CCCCC1 12217593 WUFFFPATUQDBOI-QFIPXVFZSA-N 492.645 5.724 0 50 JKAA CCOc1ccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3-c3ccc(C)cc3)c(C)o2)cc1 12411979 YOAVQNPEBHBVCE-UHFFFAOYSA-N 473.558 5.072 0 50 JKAA biogenic,in-vitro COc1cc([C@@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)ccc1OCc1ccccc1Cl 12419559 CZLKTXQPFNARSF-SFHVURJKSA-N 461.901 5.210 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccccc4SC)c(Cl)c3n2)cc1 13642473 YFPRYGVPCGVHJS-UHFFFAOYSA-N 492.910 6.051 0 50 JKAA CC(=O)c1cc(C(=O)N2CCc3c(cc(-c4cccc5nc(C)ccc45)c(=O)n3CC3CC3)C2)cs1 14534938 XIKGTWPSUSPPRE-UHFFFAOYSA-N 497.620 5.245 0 50 JKAA Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(C(=O)/C=C/c1cccs1)C2 14887987 WDJVNDAUHABYTJ-SHBDEGQCSA-N 475.610 5.573 0 50 JKAA Cc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(I)cc2)cc1 16212396 BAHLPVNRZXRURB-RCCKNPSSSA-N 482.321 5.009 0 50 JKAA CCc1ccc([C@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)cc1 20192264 UJKAVHDIZIVDFI-LJQANCHMSA-N 459.518 6.460 0 50 JKAA CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(OC)cc2OC)cc1 25582036 GGLLLFWOZVPRSM-ZEQKJWHPSA-N 493.401 6.271 0 50 JKAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCC[C@H]2CN(C/C=C/c3ccccc3)CC[C@@H]21 43631043 YKKAKZNDFXLJBK-MRZJISAASA-N 468.645 5.058 0 50 JKAA C(=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1)c1ccccc1 71787249 PBWIMKRDABIAKG-UHFFFAOYSA-N 458.604 9.306 0 50 JKAA Cc1ccc2c(-c3ccccc3)c(C3=NN(C(=O)CCC(=O)O)[C@H](c4cccs4)C3)c(=O)[nH]c2c1 170618938 ZOJZADIEBROVFJ-NRFANRHFSA-N 485.565 5.108 0 50 JKAA O=C(O)CCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 219770261 SSBRGGKJZDBNKL-UHFFFAOYSA-N 493.010 8.026 0 50 JKAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc45)[C@H]3C2=O)cc1 239403174 ROOIBETVYZGEJE-ZONZVBGPSA-N 464.521 5.290 0 50 JKAA COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)ccc1OCc1cccc(Cl)c1 242038607 VMLMMWGSJCHEAD-GUIHPXBZSA-N 486.058 6.330 0 50 JKAA CC(C)(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 256030400 WVLWZZCFWILNRA-MFUXGYHDSA-N 498.623 5.301 0 50 JKAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C(C)C)cc3)N3CCCCC3)no2)cc1OC 1775977413 YRNFYJRWYZASLX-XMMPIXPASA-N 477.605 5.439 0 50 JKAA C[C@@H]1CN(c2ccccc2S(=O)(=O)NCc2ccccc2Cl)CCc2ccc(F)cc21 1875343702 RMUWOCHNYGVNEX-QGZVFWFLSA-N 458.986 5.124 0 50 JKAA CCOC(=O)[C@@H](c1ccc(Cl)cc1Cl)N(C(=O)C[C@H]1CC(=O)Nc2ccccc21)C1CC1 1875347716 WQWWVSQEZITPEK-QKFKETGDSA-N 475.372 5.105 0 50 JKAA C[C@@H]1CC=CC[C@@H]1[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 1875362910 YLGFOQMAPFUYQT-MGONOCMRSA-N 486.700 7.051 0 50 JKAA CP12(c3ccccc3)Oc3ccccc3N1P1(C)(c3ccccc3)Oc3ccccc3N21 2049513496 IBPCNSYGZLEWQF-UHFFFAOYSA-N 458.438 6.305 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2c(C)cccc2C)cc1 841982 XTZSMHPUNXCUOL-UHFFFAOYSA-N 484.621 6.260 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(F)cc1 985541 OGDAITWHIBDGMC-AREMUKBSSA-N 458.489 5.773 0 50 JKAA CC(C)c1cc(C(C)C)c(-c2csc(N(CCN(C)C)Cc3cccnc3)n2)c(C(C)C)c1 1545003 VVBFISAUNSXQGZ-UHFFFAOYSA-N 464.723 7.144 0 50 JKAA in-man COC(=O)c1c(NC(=O)COc2ccc3ccccc3c2Br)sc2c1CCCC2 1895042 HCBSTJQFFGTCJP-UHFFFAOYSA-N 474.376 5.347 0 50 JKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c(C)c3)c3cc(Br)ccc3n2)cc1 2079466 SNPBKIOTPGYCET-UHFFFAOYSA-N 488.381 6.629 0 50 JKAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 2088873 FVYNIEYPGNBAJU-UHFFFAOYSA-N 494.396 7.505 0 50 JKAA COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 2164573 LYWHCVAIORKFEG-HMAPJEAMSA-N 451.931 6.169 0 50 JKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccccc1F 2274339 MPPGUBZNNWVQCU-UHFFFAOYSA-N 462.333 5.512 0 50 JKAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1ccccc1Cl 2507016 OBUKJLHJVOFPTE-UHFFFAOYSA-N 485.794 5.720 0 50 JKAA CCOP(=O)(OCC)c1nc2ccc(OC)cc2c(Nc2ccc(OC)cc2)c1Cl 2701443 DPSHILIRGGPLQK-UHFFFAOYSA-N 450.859 5.540 0 50 JKAA CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C 2860830 ZFIQVPDWMSHLKO-UHFFFAOYSA-N 497.423 5.795 0 50 JKAA CC(=O)N(C(C)=O)c1ccc(Oc2cccc(Oc3ccc(N(C(C)=O)C(C)=O)cc3)c2)cc1 3143980 GFKALVCYCJVGPG-UHFFFAOYSA-N 460.486 5.070 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl 9614391 HKZGGLGAIIGKSV-UHFFFAOYSA-N 457.401 6.791 0 50 JKAA COc1cc(/C=C/c2cc(C(F)(F)F)nc(O)n2)cc(OC)c1OCc1c(F)cccc1Cl 9979898 FXFTUUJCDBHFOR-VOTSOKGWSA-N 484.833 5.760 0 50 JKAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)cc1 12167822 ITICAZPBGGEBTQ-PMERELPUSA-N 495.667 5.586 0 50 JKAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)c2cc(C)nc4cc(C)cc(C)c24)CC3)cc1Cl 12182580 ZRXSSQWINRDQPA-NRFANRHFSA-N 492.019 5.703 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCC45CC6CC(CC(C6)C4)C5)c3n2)cc1 12370985 JDGNTSFIBPKXJC-UHFFFAOYSA-N 466.532 5.289 0 50 JKAA CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1[C@@H](C)Oc1ccc(OC)cc1 20214834 NHZTWOVHLOZAPF-QGZVFWFLSA-N 466.632 6.171 0 50 JKAA COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@]32c2ccccc2)cc1 36006979 UXUOYKZOFGFALT-DURBRWELSA-N 494.522 5.207 0 50 JKAA Clc1ccc2ccc(/C=C/c3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)nc2c1 44123176 VNTBNTXKOIZFHA-QGVJZHQLSA-N 453.372 8.431 0 50 JKAA Cc1ccc2nc(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)[nH]c2c1 253614984 PNDIQIYGAYXTNR-PZHLBKOISA-N 462.722 7.460 0 50 JKAA CN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1 299789055 WJEYDAZQORJGLA-NDEPHWFRSA-N 470.592 5.298 0 50 JKAA Brc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2N(c2ccccc2)c2ccccc21 575449149 KFRPZFMLHKXSKI-UHFFFAOYSA-N 486.412 8.595 0 50 JKAA O=C(CCn1ccc2ccc(Cl)cc21)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942515 WRWWPPCBUGHUIJ-QHCPKHFHSA-N 471.988 5.241 0 50 JKAA O=C(NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1ccc2[nH]c3c(c2c1)CCCCC3 1775968523 NGIKVZVCPUYFHW-DEOSSOPVSA-N 477.608 5.606 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 714902 JOKVALZAIZKDHR-KDOFPFPSSA-N 499.276 5.831 0 50 JKAA CCc1ccc(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2ccc(C)cc2)cc1 1078569 LFWFUQBZRCPZCC-UHFFFAOYSA-N 454.617 5.113 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)sc2c1CC[C@H](C)C2 1119354 FCGJAPJRUDMRGJ-VIFPVBQESA-N 460.955 5.723 0 50 JKAA COc1cc(Cc2ccc(NC(=O)c3cccs3)c(OC)c2)ccc1NC(=O)c1cccs1 1227108 CAXNCTLTBMPMTA-UHFFFAOYSA-N 478.595 5.922 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1cccc(Br)c1 1768342 HHMHCDWOFJGZDM-UHFFFAOYSA-N 460.349 5.372 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(NC(=O)c4ccccc4I)cc3)nc2c1 2055641 RGDWNAINDPVUBE-UHFFFAOYSA-N 468.294 5.969 0 50 JKAA C[C@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12)[C@H]1CCCO1 2105024 NGNKCYUCQDJIKB-UPCLLVRISA-N 481.434 6.259 0 50 JKAA CCCCn1c(NC(=O)c2ccccc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 2285635 FITWGNRMVRVCPA-UHFFFAOYSA-N 484.581 5.470 0 50 JKAA Cc1cccc(-n2c(CSc3ccccc3)nnc2SCC(=O)Nc2c(C)cccc2C)c1 2510486 VDRCWJBBBYLULM-UHFFFAOYSA-N 474.655 6.216 0 50 JKAA CCOC(=O)c1c(C)oc2ccc(OCc3ccc(-c4cnc(-c5ccccc5)o4)cc3)cc12 2667130 RKNQFTXUWYBBCW-UHFFFAOYSA-N 453.494 6.819 0 50 JKAA biogenic CCOc1c(Br)cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)cc1OC 2812555 GREVCHAJRPXPNA-RGEXLXHISA-N 476.392 5.526 0 50 JKAA CCCCN(C)c1sc(S(=O)(=O)c2ccc(Cl)cc2)nc1S(=O)(=O)c1ccc(C)cc1 2824021 DULBTDAWHGPUPI-UHFFFAOYSA-N 499.079 5.007 0 50 JKAA O=C(CCCOc1ccc(Cl)cc1Cl)Oc1ccc(Br)cc1Br 2860065 ZJCNONIGZPCGFU-UHFFFAOYSA-N 482.983 6.283 0 50 JKAA COc1ccc([C@H](NC(C)=O)c2c(OC(=O)COc3ccccc3)ccc3ccccc23)cc1 2873335 BXILDFBDHOPQHW-NDEPHWFRSA-N 455.510 5.058 0 50 JKAA Cc1cc(NC(=O)CCCCC(=O)Nc2ccc(C)c(Br)c2)ccc1Br 2974295 DDSKECCWSSBLNL-UHFFFAOYSA-N 482.216 5.966 0 50 JKAA Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3ccccc3Br)ccc2o1 2982065 GDFSZUUDQAVIMS-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 6601763 SHZRKSAOHDUPEZ-ZCYQVOJMSA-N 479.374 6.099 0 50 JKAA COc1ccccc1CNC(=O)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1 8602229 PNMYTEKWBRWSFA-UHFFFAOYSA-N 494.620 5.711 0 50 JKAA Cc1cccc(CN2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)c1 11998731 OHTGRLFLNOOZIJ-VWLOTQADSA-N 452.545 5.462 0 50 JKAA CCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1CCOC12CC3CC(CC(C3)C1)C2 12413597 BUSTZMNIVHSLGA-UHFFFAOYSA-N 467.635 5.009 0 50 JKAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 14990690 NMTDRQURQVUWDA-AREMUKBSSA-N 483.031 5.117 0 50 JKAA COc1ccc(C[C@]2(CCC(=O)N[C@@H]3CCCc4ccccc43)CCC(=O)N2)c2ccccc12 14991504 FZERBDLGLNTWAO-IRPSRAIASA-N 456.586 5.014 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(Cc2nc3ccccc3s2)C1 20204711 PGMGWQIOQITYBL-JOCHJYFZSA-N 477.637 6.503 0 50 JKAA COc1ccc(/C=C2\N=C(S)N(C3CCCCC3)C2=O)cc1COc1cccc2cccnc12 20602063 OILPBVCNQXZJKC-JWGURIENSA-N 473.598 5.624 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25576960 RDARTQJEXFPTKX-AZGAKELHSA-N 489.800 7.498 0 50 JKAA COc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 170623792 NOOGIKDTYGZTEC-UHFFFAOYSA-N 460.766 5.640 0 50 JKAA COc1ccc(-c2csc(N3N=C4CC[C@H](c5ccccc5)C[C@H]4[C@]3(O)C(F)(F)F)n2)cc1 245245755 PMPAMSURRMCKHB-GWJPWWOOSA-N 473.520 5.830 0 50 JKAA c1ccc(C2(c3ccccc3)N=N[C@@H]3[C@H]4C[C@@H]([C@@H]5N=NC(c6ccccc6)(c6ccccc6)[C@@H]54)[C@@H]32)cc1 252428080 PNBPQOGGSJZGIZ-RXRCGNDWSA-N 480.615 7.425 0 50 JKAA C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc2ncccc2c1)CC(=O)O3 254845283 ANCJBVFGWXAAGZ-JPYJTQIMSA-N 499.563 5.863 0 50 JKAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)cc1 299758976 GDXWXBNQLJOOCJ-GDLZYMKVSA-N 469.629 5.218 0 50 JKAA C1=C(c2ccccc2)Sc2ccccc2/C1=C/C=C/c1cc(-c2ccccc2)[s+]c2ccccc12 685944481 QQWVTEHPIAIXFM-UHFFFAOYSA-N 483.681 10.093 0 50 JKAA COc1ccccc1[C@H]1CCN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)C1 1776003011 QVAZTCPNBRNTIA-INIZCTEOSA-N 451.979 5.687 0 50 JKAA Cc1ccc(SCc2ccc(-c3nnc(NC(=O)c4cc(-c5ccc(C)cc5)on4)s3)cc2)cc1 1857800610 JYRQXZWMMFZSLZ-UHFFFAOYSA-N 498.633 7.022 0 50 JKAA O=C(Nc1sc([C@@H]2C[C@H]2c2ccccc2)nc1-c1ccc(F)cc1)c1cccc2ccccc12 2050025066 QWOIQVUEDPFWHL-LOSJGSFVSA-N 464.565 7.626 0 50 JKAA Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5cc(Cl)ccc5Cl)CC4)cc3C2=O)cc1 644620 UQHXHSNJXUXZPZ-UHFFFAOYSA-N 494.378 5.065 0 50 JKAA CCOc1ccccc1NC(=O)COc1ccc2c(=O)c(Oc3ccc(CC)cc3)coc2c1 954941 NSVQYQMWCNTCMT-UHFFFAOYSA-N 459.498 5.564 0 50 JKAA COc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccccc3C(C)C)cc2)cc1Cl 958152 HNNFNVLMKFQYGQ-UHFFFAOYSA-N 452.938 5.742 0 50 JKAA Cc1ccc(N2CCN(C(=O)c3cc4cc(Cl)cc(Cl)c4oc3=O)CC2)cc1Cl 1076129 GGGDCUSQSRAOPC-UHFFFAOYSA-N 451.737 5.024 0 50 JKAA CC1(C)C(=O)[C@](C)(CC(=O)c2ccc(Br)cc2)C(=O)O[C@@H]1c1ccc(Cl)cc1 1140116 ZKWDOXDHFOHMPP-GCJKJVERSA-N 463.755 5.575 0 50 JKAA COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccc(Cl)cc4)sc3c2)cc1OC 1142410 GIVBABLNRXNMEM-UHFFFAOYSA-N 499.013 6.194 0 50 JKAA COc1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1Cl 1173688 MKFPXTUWGYLNQH-UHFFFAOYSA-N 472.994 5.184 0 50 JKAA O=c1c2c3c(sc2nc(SCc2cccc(Br)c2)n1-c1ccccc1)CCC3 2188582 FINRZTJBEBQUBP-UHFFFAOYSA-N 469.429 5.991 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(Cl)cc4)c(C)s3)c3ccccc3n2)cc1C 2735864 BVTCPDLIZSJZFT-UHFFFAOYSA-N 484.024 7.856 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C)c1-c1ccc([C@H](C)CC)cc1 2762549 PYFXVSWCSAGGJU-QGZVFWFLSA-N 465.615 7.065 0 50 JKAA CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(-c5c(Br)cnn5C)nc4c23)C1 2798107 HWWSFYDNEHEVKE-NSHDSACASA-N 459.417 5.043 0 50 JKAA O=C(C[C@@H](Nc1cccc(Cl)c1Cl)C(=O)OCC(=O)c1cccs1)c1ccccc1 2818875 KRVDTCZUGXBHLF-QGZVFWFLSA-N 462.354 5.535 0 50 JKAA aggregator O=C(Nc1cccc(Cl)c1Cl)c1cc(-c2ccccn2)nc2ccc(Br)cc12 2867684 PRLXBAQSYNDZGE-UHFFFAOYSA-N 473.157 6.618 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 2979853 PPDNUGBMNVMKPZ-UHFFFAOYSA-N 491.012 6.296 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccc2c3c(cccc13)CC2 2993296 ZIFVQKLRRDJMIH-MGBGTMOVSA-N 483.567 6.099 0 50 JKAA CCc1nc(C)cc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1OC(=O)C12CC3CC(CC(C3)C1)C2 3877578 ITMCBJAQMJMNNC-UHFFFAOYSA-N 476.661 6.229 0 50 JKAA biogenic Brc1ccc(-c2csc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)n2)cc1 3997410 OMCNIQLRTIMPLU-HSZRJFAPSA-N 460.400 6.928 0 50 JKAA O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccco1 8829209 XQGHSLYQBZDYJO-FQEVSTJZSA-N 489.915 5.396 0 50 JKAA COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1 9614313 BDCIODHIWPOJGU-ZDUSSCGKSA-N 492.428 6.463 0 50 JKAA O=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)/C=C/c1cccs1 11881236 GSPRRBVKCWNTKG-RTHBMQBDSA-N 486.637 5.005 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2ccccc2F)CC1 12279339 QORXKAMQIRXOEE-XMMPIXPASA-N 454.973 5.668 0 50 JKAA CC[C@@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1)C12CC3CC(CC(C3)C1)C2 12418797 VLFYYQFTNIUKIA-VTNVISAASA-N 452.620 5.212 0 50 JKAA CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 13552305 WINKCKCXQGXDHR-ILBGXUMGSA-N 469.368 6.643 0 50 JKAA O=C(NCCc1ccccc1F)c1cc2cc(C3(O)CCN(Cc4ccccc4F)CC3)ccc2o1 14977756 KZHZSXKMESRBFW-UHFFFAOYSA-N 490.550 5.167 0 50 JKAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3sccc3C)c(N3CCCC3)nc2c1 14996295 CPXOFVWCFMDXHS-JOCHJYFZSA-N 465.619 5.035 0 50 JKAA CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 16275552 FDZAEPIKJIPBBS-UHFFFAOYSA-N 456.542 5.021 0 50 JKAA CCOc1ccc(CCN[C@H](c2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)cc1OCC 20178283 ANFGBIDVTGIOOF-RUZDIDTESA-N 477.992 6.109 0 50 JKAA O=C(CSCc1ccc(F)cc1Cl)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3 20436012 VLDACVKGVSHSOJ-UHFFFAOYSA-N 484.043 5.185 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1C 222193373 TVXYCWIUAPMZBM-DJUAPZDMSA-N 473.998 5.255 0 50 JKAA Cc1[nH]c2ccccc2c1[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2ON1c1ccccc1 226907132 XIHVMRAZUQUDDW-ISJGIBHGSA-N 471.944 5.489 0 50 JKAA CC(=O)OC1=C2[C@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]2(C)C1 257348305 DEALIEIDILAQAK-YLCCUABISA-N 498.748 7.872 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc(Br)s3)C2=C1O 409413761 HREYMWQTORQBMU-FQEVSTJZSA-N 470.392 5.896 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1Cl 1857799541 JKQLTWIDMVBJKS-FQEVSTJZSA-N 490.003 5.902 0 50 JKAA C[C@@H]1C[C@H](CC(=O)N[C@@H]2CN(c3nc4cccc(F)c4s3)[C@@H]3CCCC[C@H]23)CC(C)(C)C1 1875336704 LIFLSONRAHEPCL-XPFWREHLSA-N 457.659 6.152 0 50 JKAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2ccc(Cl)cc2Cl)n1 2325863741 VIQLFRJNHHKVMA-UHFFFAOYSA-N 451.107 5.238 0 50 JKAA COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 1074169 WBIHEHRZYYZSNS-UHFFFAOYSA-N 469.522 5.966 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2ccccc2OCC)c1C 1107192 SRDFAHABTZDSJX-UHFFFAOYSA-N 486.977 5.790 0 50 JKAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)C1 1111680 WEXKFGFFVXPAFP-HUUCEWRRSA-N 463.024 5.474 0 50 JKAA CCOc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 1144207 CFIHHVSETDDXST-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA O=C(O)c1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)c1 1149296 WONWATWGCIUMMQ-UHFFFAOYSA-N 479.492 5.142 0 50 JKAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc2)n1 1182632 PYXZWXAGILNURT-QHCPKHFHSA-N 490.610 5.058 0 50 JKAA C[C@]12C(=O)N(c3ccc(OC(=O)c4ccccc4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1183511 NJOWDWJOKWMQKQ-LXLJADEGSA-N 485.539 5.693 0 50 JKAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2cccc3ccccc23)C(Cl)(Cl)Cl)c1 1232962 GGQKFNSFYFHJBM-LJQANCHMSA-N 482.820 5.261 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2c(Cl)cccc2Cl)c(C(=O)OC(C)C)c1C 2085633 ZPKRVACPKJTKGM-VAWYXSNFSA-N 497.444 6.062 0 50 JKAA CCCCCCc1cc2cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)cs3)c(=O)oc2cc1O 2208197 NRQLECZSDBWDKN-UHFFFAOYSA-N 497.616 8.204 0 50 JKAA CCOCCCn1c(S)nnc1-c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(C)c(C)c1)N2 2791958 RKKYCTQNWPWONB-SJLPKXTDSA-N 480.560 5.134 0 50 JKAA Cc1cccc(-n2c(SCC(=O)Nc3ccc(Br)cc3F)nnc2-c2ccccc2)c1 2837154 GQXAOFWHPLOAGL-UHFFFAOYSA-N 497.393 5.875 0 50 JKAA COc1ccc(N(C(=O)Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)c(C)s2)c(OC)c1 2839812 DDLWBXBAOJVMDV-UHFFFAOYSA-N 479.001 6.697 0 50 JKAA Cc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 2859389 SZNWNRJISIZXSN-QHCPKHFHSA-N 464.348 6.462 0 50 JKAA Cc1ccc(OP(=O)(NCC(c2ccccc2)c2ccccc2)Oc2ccc(C)cc2)cc1 2963495 AQBIXNYUMJGTKM-UHFFFAOYSA-N 457.510 7.291 0 50 JKAA Cc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 2982475 NSXVYBVORHTPLK-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA c1ccc(-c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2-c2ccccc2)cc1 4552384 LGEQKBQDFVOESR-UHFFFAOYSA-N 462.596 8.057 0 50 JKAA CCCCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1Br 6359688 UIVYJBNOZWTNLL-NRFANRHFSA-N 488.451 5.368 0 50 JKAA O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1 9225081 GNVZEUHYGXYEMI-UHFFFAOYSA-N 460.342 6.175 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccc(C)cc3C)CC2)c1 11913189 SFRYZISLLSOZDS-AREMUKBSSA-N 492.689 5.543 0 50 JKAA O=C(c1cccc(F)c1)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)Cc1ccccn1 15008963 CPDPHSGTPQHMQJ-UHFFFAOYSA-N 470.500 5.371 0 50 JKAA C(=C/c1cc(/C=C/c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1)\c1ccc2c(c1)OCO2 15015805 DFFSYFCETIXFMJ-LWBLAMGCSA-N 492.487 5.671 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1CSc1ccccn1 15746654 FODQJRDERJXLLX-RUZDIDTESA-N 457.555 5.742 0 50 JKAA Cc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(Br)cc2)cc1 16361373 SVDYNULBEARKHI-JOCHJYFZSA-N 494.772 6.263 0 50 JKAA O=C([C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1c2ccccc2Sc2ccccc21 18122317 ZICNLPYUTLVRCI-HFMPRLQTSA-N 482.605 5.602 0 50 JKAA Cc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)c(Cl)c2)N3)no1 18210535 DPIJVWCWHVKMND-JSGCOSHPSA-N 460.243 5.399 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1[C@@H]1C[C@@H]1c1ccc(C)cc1 20214300 HRROPYSKFPTJLF-HUUCEWRRSA-N 495.863 6.569 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 25575325 OQXNSTALAGJTOP-GOTSBHOMSA-N 481.770 6.451 0 50 JKAA COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1cccc(Cl)c1 36077464 YAHKMGZQLOSOPM-JOCHJYFZSA-N 487.781 5.207 0 50 JKAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cc(Cl)ccc1O)C2 64006500 PZXGNNXYYBKPCY-UHFFFAOYSA-N 452.963 5.726 0 50 JKAA Cc1ccc(/C(=C(/c2ccccc2C)[N+](=O)[O-])c2ccc(OCCN3CCCCC3)cc2)cc1 95918055 GAJJHXMSALTPRK-ZQHSETAFSA-N 456.586 6.361 0 50 JKAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)O)c1ccccc1C(F)(F)F 226780714 XRTFGOOWIFJYAW-JOCHJYFZSA-N 455.432 5.712 0 50 JKAA C[C@H]1CC[C@H]2C[C@H](C)CC[C@H]2N1C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 245227768 OYOKCOXTBXCBKO-QKZPVBNUSA-N 482.550 5.943 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OCC)c2O[C@H]3c2ccc(C(=O)OC)cc2)cc1 252429460 QZMAMVBYFZCVKC-IGKIAQTJSA-N 472.541 5.513 0 50 JKAA O=C(c1cccc(F)c1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 299783543 WEMFYXMSPGIOMD-VWLOTQADSA-N 451.513 5.408 0 50 JKAA COc1ccc(C[C@@H](C)N[C@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)cc1OC 584904367 LICYLSSNBDJWGY-MTJMSZLMSA-N 468.081 6.805 0 50 JKAA COc1ccc(C[C@@H](C)N[C@@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)cc1OC 584904368 LICYLSSNBDJWGY-VYYDQAPKSA-N 468.081 6.805 0 50 JKAA COc1ccc([C@@H](CC(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)c2cc3c(cc2O)OCO3)cc1 824654077 GSEAZILESAKHGS-ZJSXRUAMSA-N 484.552 5.327 0 50 JKAA biogenic CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)C2(c3ccccc3)CC2)cc1F 1775965255 YGBXZIUASBTHFR-UHFFFAOYSA-N 455.533 5.425 0 50 JKAA O=C(NCc1ccco1)c1c(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)sc2c1CCCC2 1775976097 JEWBCPNQYKFHAA-RBUKOAKNSA-N 454.979 5.546 0 50 JKAA O=C(CCCNC(=O)[C@@H]1CC=CCC1)N[C@@H](Cc1ccccc1)c1cc(Cl)cc(Cl)c1 1875347514 WKHKACIEDOREHK-XXBNENTESA-N 459.417 5.646 0 50 JKAA Clc1ccc(Oc2ncccc2-c2nc(-c3cccc(-n4ccnc4)n3)no2)c(Cl)c1 2325776625 CWINNPPHNNOBMX-UHFFFAOYSA-N 451.273 5.478 0 50 JKAA COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 865944 VUYAJWIXWJGNRM-UKRRQHHQSA-N 470.904 5.197 0 50 JKAA Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccccc1Cl 1049304 GJDXZFCCLJTCBH-UHFFFAOYSA-N 450.951 5.659 0 50 JKAA O[C@H](COC(c1ccccc1)c1ccccc1)Cn1cnc(-c2ccccc2)c1-c1ccccc1 1157184 AYZWHGUEOJDKGC-NDEPHWFRSA-N 460.577 6.384 0 50 JKAA O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)Nc1cccc(Cl)c1Cl 1167645 YHLXQQLLTZRWEJ-UHFFFAOYSA-N 460.342 5.839 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 1174764 HUMASURTKMRLHQ-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2 1545255 YJPWVCIGSHWNON-UHFFFAOYSA-N 494.466 5.897 0 50 JKAA in-vitro O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc(F)cc1 2122063 KEJQCELEYRYBOA-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA Cc1ccc(Oc2cc(Oc3ccc(C)cc3)c3c(c2)Oc2ccc4ccccc4c2N=C3)cc1 2191640 CNJUXCIPIIPLRK-UHFFFAOYSA-N 457.529 8.898 0 50 JKAA CCOc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3C(F)(F)F)sc2c1 2361175 FGDFEWJQLDBPQE-UHFFFAOYSA-N 491.354 6.207 0 50 JKAA CC(C)OC(=O)c1cc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)cc(C(=O)OC(C)C)c1 2735627 CNJNXLSPCMINGE-CVKSISIWSA-N 471.553 5.996 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCc4ccccc43)c3cc(Br)ccc3n2)cc1 2763644 RADDYMZAIRZSIN-UHFFFAOYSA-N 473.370 6.266 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4cc(Cl)c(C)n4)cc3n2)s1 2794339 IYIIACOQKSKJHL-UHFFFAOYSA-N 496.946 5.017 0 50 JKAA O=C(COC(=O)[C@@H](CC(=O)c1ccccc1)Nc1ccccc1)c1ccc(-c2ccccc2)cc1 2819507 RTSMICJYHJDFCV-HHHXNRCGSA-N 463.533 5.833 0 50 JKAA COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc(OC)c1OCc1cccc(F)c1 2844628 ONKFYCCJAKVUDK-JAIQZWGSSA-N 467.880 5.420 0 50 JKAA COc1cc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)ccc1NC(=O)C(C)C 2881658 RSGRTPHMEHONNR-UHFFFAOYSA-N 471.966 5.330 0 50 JKAA COc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1cccc(F)c1 2929559 JBOHXJVKLNSSOJ-YBFXNURJSA-N 451.837 5.051 0 50 JKAA O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)c3cccs3)c2)c1)c1cccs1 2950320 XHZQJHZPJLLEAD-UHFFFAOYSA-N 468.581 5.147 0 50 JKAA COc1ccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1OC 2963460 CRXCHEDZFDDCMS-UHFFFAOYSA-N 454.246 6.689 0 50 JKAA COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OCc1ccccc1 3636449 RUYISEOBLQPXRO-RUZDIDTESA-N 494.613 5.124 0 50 JKAA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccc(Br)cc1 8431171 IDTQJOMDLVHDKK-XUXQCEFFSA-N 469.379 5.248 0 50 JKAA O=C(NC1(C(=O)O)CCN(Cc2ccc(Cl)cc2)CC1)OCC1c2ccccc2-c2ccccc21 8698596 OURTXVZELYJZBC-UHFFFAOYSA-N 490.987 5.298 0 50 JKAA COc1ccccc1NC(=O)CSc1nc(C)c(Cc2cc(Cl)ccc2Cl)s1 8818946 UCFTYPYTYXMJIP-UHFFFAOYSA-N 453.416 6.089 0 50 JKAA O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1Cl 8927085 XCNGLERBRIFIFG-UXBLZVDNSA-N 462.163 7.170 0 50 JKAA COc1cc2c(cc1NC(=O)c1c(-c3c(F)cccc3Cl)noc1C)oc1ccccc12 9333867 UMCSNYPJLBECHE-UHFFFAOYSA-N 450.853 6.603 0 50 JKAA Fc1ccc(CSc2nnc(C3CCN(Cc4cccs4)CC3)n2C[C@H]2CCCO2)cc1 12099956 ASHVAYLJUFEWKB-OAQYLSRUSA-N 472.655 5.330 0 50 JKAA CC(=O)Nc1ccc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)cc1 12181491 WOFVVTYECMMLOM-AREMUKBSSA-N 478.614 5.149 0 50 JKAA C[C@H](CNC(=O)c1cccc(F)c1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 12247221 ZKPTUKWFXWHAHZ-HXUWFJFHSA-N 457.549 5.203 0 50 JKAA COc1cccc(C[C@H](C2CCN(CC[C@H](C)c3ccccc3)CC2)N(C)C(=O)c2ccccn2)c1 14882344 ADYRIJXXZTVRRX-QABMSTFYSA-N 485.672 5.679 0 50 JKAA CC[C@@H](C)N1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cccc5cccnc45)cc3c2)CC1 14970456 HEEDRTBSKSSTMI-HXUWFJFHSA-N 471.601 5.335 0 50 JKAA COc1ccc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)cc1 14977912 WIKNMRLHQPQTHT-RUZDIDTESA-N 451.588 5.200 0 50 JKAA COc1ccc(CCn2c(S)nnc2CCCOc2ccc(Cl)cc2Cl)cc1OC 20259061 FNTACJYCSXNSAS-UHFFFAOYSA-N 468.406 5.145 0 50 JKAA FC(F)Oc1ccc(-c2nn(-c3ccccc3)c(-c3ccc(OC(F)F)cc3)c2Cl)cc1 20617865 WEKDBSFYUPOIDU-UHFFFAOYSA-N 462.830 7.063 0 50 JKAA COc1ccc(C)cc1N(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 22184921 JRYMEGWEDKXNCP-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA CCCCNc1nnc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)s1 229550870 XXZMLYRWCUGFLL-LQQVPINVSA-N 497.646 5.851 0 50 JKAA O[C@H](CN(Cc1ccccc1)[C@H]1CCCC[C@H]1O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 239173860 OVNOSJCTSBMTDI-KKVCJECGSA-N 497.466 6.268 0 50 JKAA CC(C)(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 256030395 WVLWZZCFWILNRA-ACXCVDCASA-N 498.623 5.301 0 50 JKAA CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H](CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)C[C@H]1OC(C)=O 257357567 OXIWJSLKPDAMRJ-RXPPMUQUSA-N 488.753 7.581 0 50 JKAA CC(C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cccc5cccnc45)cc3c2)CC1 299758548 KESPHERZVJKOBI-UHFFFAOYSA-N 471.601 5.193 0 50 JKAA O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCCCC1 681677 RPOYHWLEVNVGSV-KBPBESRZSA-N 491.739 5.585 0 50 JKAA CCOc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2cnccn2)cc1 1057965 JMFIJNHKWNVVBI-UHFFFAOYSA-N 458.374 5.722 0 50 JKAA CCN(CC)CCn1c(NCc2nc3ccccc3n2Cc2ccccc2)nc2ccccc21 1063536 AWZHEICVGLZJBJ-UHFFFAOYSA-N 452.606 5.388 0 50 JKAA CCOc1ccc(CCNC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2C)cc1OCC 1074348 BJZWLNWGBBADOR-UHFFFAOYSA-N 488.653 6.028 0 50 JKAA COc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1 1100357 WZYIGMGPJHEIEW-UHFFFAOYSA-N 452.301 5.190 0 50 JKAA CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(SC)c1 1122203 MBOZCXOMBSCRES-UHFFFAOYSA-N 456.637 5.453 0 50 JKAA COc1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccccc1Cl 1127759 OECRHBRAVJSFSB-UHFFFAOYSA-N 479.747 5.925 0 50 JKAA CCOC(=O)[C@@H](Oc1ccc2c(=O)c(Oc3ccccc3OC)c(C)oc2c1)c1ccccc1 1131730 FKLXHSUDPGFIMB-SANMLTNESA-N 460.482 5.586 0 50 JKAA biogenic CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1Cl 1146120 CWUMHGSJJGZXRH-UHFFFAOYSA-N 470.023 5.781 0 50 JKAA Cc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc(Br)cc4)n12)CCCC3 1158399 UGRXBQZSJFPTKO-UHFFFAOYSA-N 473.421 5.264 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2)c(C)c1 1171195 WZFFFVMBLIZOMY-UHFFFAOYSA-N 453.951 5.036 0 50 JKAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 1194084 MLFOBOLJZGVVKF-UHFFFAOYSA-N 468.884 5.193 0 50 JKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(Br)ccc1I 1207762 VUTVWNYOMQIELH-UHFFFAOYSA-N 493.142 5.292 0 50 JKAA COc1ccc(NC(=O)c2cc(NC(=O)C(C)(C)C)cc(C(=O)Nc3ccc(OC)cc3)c2)cc1 1234950 ZFRWXRKBDDFVJQ-UHFFFAOYSA-N 475.545 5.193 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 1246731 IBNVGTIZRADMAG-UHFFFAOYSA-N 470.385 5.675 0 50 JKAA c1ccc(-c2oc3ncn4nc(CSc5nc6ccccc6s5)nc4c3c2-c2ccccc2)cc1 2277437 CSNQDPKLYUZKQT-UHFFFAOYSA-N 491.601 7.107 0 50 JKAA O=C(CSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)CCC4)c1ccccc1 2359343 BGGZSTVTGABTNM-UHFFFAOYSA-N 488.663 6.095 0 50 JKAA Oc1ccc(Cl)c([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)c1 2874343 GIQVBPSZCMQGMA-NRFANRHFSA-N 483.380 6.346 0 50 JKAA Cc1ccc(SCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2876407 CGGMNCSYWVWQQA-UHFFFAOYSA-N 489.062 5.061 0 50 JKAA CCn1c(CSCc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(SC)c1 2883678 RVKDOQQAOKTXCY-UHFFFAOYSA-N 479.096 5.838 0 50 JKAA O=C(CNCCc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 3000319 USHBLGUFEOZEIZ-UHFFFAOYSA-N 498.446 5.022 0 50 JKAA CCCCCCn1c(Sc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)nc2ccccc21 3833214 QNBNHZCORHAMGJ-UHFFFAOYSA-N 462.618 8.132 0 50 JKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2cccc(Br)c2)c(OC)c1 4011743 BQSRYECONWUBEJ-QFIPXVFZSA-N 471.782 6.475 0 50 JKAA CCc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 8590347 JOHAYAWDYGUQKN-NRFANRHFSA-N 488.565 5.274 0 50 JKAA Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nnc(NC(=O)c3ccccc3Cl)s2)c(C)c1 9011714 DQOLQWHVYNRGGI-CQSZACIVSA-N 461.012 5.488 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 9775249 YSYYYGGJBKUCLC-UHFFFAOYSA-N 460.799 5.050 0 50 JKAA CN(Cc1ccoc1)Cc1cccc(OC2CCN(C(=O)c3ccc(-c4cccc(F)c4)cc3)CC2)c1 11815780 HCUSYXXGINCGJH-UHFFFAOYSA-N 498.598 6.401 0 50 JKAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1[nH]c3c(Cl)cccc3c1C)CC2 12039138 IIIAHPJTWHYBSA-FTJBHMTQSA-N 498.092 5.212 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1cccc3cccnc13)CC2 12122511 YBICYURIDRIDPK-SANMLTNESA-N 453.630 5.465 0 50 JKAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc(F)cc1Cl)C2 14881378 GHUZCBPHRZMEJT-UHFFFAOYSA-N 483.996 5.033 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(Cl)c2)CC1 15008251 XRUFEWISXNSRCJ-XMMPIXPASA-N 467.034 5.637 0 50 JKAA Clc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 39959716 FOTXNFXMCWGMBR-HXUWFJFHSA-N 490.868 8.188 0 50 JKAA CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1 147994685 WAELFQHBZPHEMW-UHFFFAOYSA-N 492.530 5.398 0 50 JKAA in-vitro C[C@@]12CC[C@@H](OC(=O)OCC(Cl)(Cl)Cl)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257350596 YQFXSCDIUIHWDE-FXKZTBAMSA-N 451.862 7.311 0 50 JKAA O=C(CC(C1CCC1)C1CCC1)N[C@@H]1CC[C@@H]2CN(c3nc4cc(F)ccc4o3)CC[C@H]2C1 1875337686 CMFGDKLWVMRIKQ-TUNNFDKTSA-N 453.602 5.685 0 50 JKAA C[C@@H](c1ccc(Br)cc1)n1nnnc1N1CCC[C@H](CCCc2ccccc2)C1 2325841622 BOJFFURJWIZRBG-ICSRJNTNSA-N 454.416 5.284 0 50 JKAA FC1(F)CO[C@H]1c1ccc(-c2noc(-c3cc(-c4ccccc4)n(-c4ccccc4)n3)n2)cc1 2325878054 CXNFHWSEJMGWHO-QHCPKHFHSA-N 456.452 5.963 0 50 JKAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1 1116472 XOULMGUOOCYJTN-HZPDHXFCSA-N 473.356 5.805 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1Cl 1117778 GWAXGOBTVYSUFY-UHFFFAOYSA-N 479.385 5.075 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccc(Cl)cc1 1119259 KSUSTGDDZRXRRM-UHFFFAOYSA-N 465.804 5.420 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2ccc(Cl)c(Cl)c2)cc1 1149674 DDTUQPKKCNCGMJ-UHFFFAOYSA-N 491.440 5.748 0 50 JKAA C[C@@]12C(=O)N(c3ccc(OC(=O)Cc4ccccc4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1180553 QAUVECHMWMIIJU-TUUAZRAISA-N 499.566 5.621 0 50 JKAA C[C@@]1(O)N(CCCCCCCCN2C(=O)OC3(CCCCC3)[C@]2(C)O)C(=O)OC12CCCCC2 2191962 WWLTWFKBLHDWOZ-ZEQRLZLVSA-N 480.646 5.054 0 50 JKAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3N2)cc1 2301534 JKJNFOHBTCPXLK-ZWKOTPCHSA-N 484.400 6.003 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1cc(C(F)(F)F)ccc1Cl 2850972 FJYPGBZJIWMFFU-UHFFFAOYSA-N 475.703 5.070 0 50 JKAA COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(N(C)C)cc1 2903515 GDSDEVRAGRORMQ-UHFFFAOYSA-N 486.355 5.351 0 50 JKAA CCc1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1OCC(=O)Nc1ccccc1CC 4542124 UKAWZTZHZAONSQ-UHFFFAOYSA-N 488.628 6.144 0 50 JKAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)c1ccccc1Cl 12152326 GWWRGFWDWSXTBA-AWEZNQCLSA-N 457.983 5.363 0 50 JKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)c1ccccc1F 12242827 RMMSOIONHNNJPT-UHFFFAOYSA-N 458.533 5.647 0 50 JKAA COc1cc(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)ccc1F 12281739 HFYUUIOFNJGFPD-DEOSSOPVSA-N 484.999 5.676 0 50 JKAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2n1 12371792 LWQOZOAOADDTTQ-UHFFFAOYSA-N 466.532 5.289 0 50 JKAA Cn1cc(CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)c(-c2ccccc2)n1 12373185 MFSBELJDXGFDBJ-FQEVSTJZSA-N 451.014 5.049 0 50 JKAA CC1(C)C[C@@H](NC(=O)Nc2cccc(Cl)c2)C[C@](C)(CNC(=O)Nc2cccc(Cl)c2)C1 12384371 WOHPXMHUWXPGEG-YKSBVNFPSA-N 477.436 6.522 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641348 MCWRJPHTHYCDLM-UHFFFAOYSA-N 469.610 6.565 0 50 JKAA CCCN(Cc1nnc(-c2ccccc2)o1)C(=O)c1cc(C)nc2onc(-c3ccccc3)c12 13641707 BDOOFVZDBIQCTA-UHFFFAOYSA-N 453.502 5.301 0 50 JKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCC2(CC1)C(=O)N(CC(C)C)C(=O)N2C 14753747 LEHKPQJNZNILMZ-UHFFFAOYSA-N 489.616 5.301 0 50 JKAA CCCCOc1c(Cl)cc([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1Cl 16382524 FVZWHQPTYWHAOB-HXUWFJFHSA-N 478.445 5.282 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1CC1CCCC1)c1ccc(Br)cc1 16677391 XXAMQVPKRGWVFK-UHFFFAOYSA-N 457.393 5.324 0 50 JKAA CCc1ccc(O[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCCCCCCC3)cc1 20192671 SMAHPOXPQGHIQW-NRFANRHFSA-N 499.717 7.501 0 50 JKAA O=S(=O)(c1cccs1)n1nc(-c2ccc(Cl)cc2)c(Cl)c1-c1ccc(Cl)cc1 20605925 DQZFQRXTZLJMHR-UHFFFAOYSA-N 469.802 6.476 0 50 JKAA C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3Cl)c(OCC)c2)SC1=S 32670918 KFCCTBFRLXIVSY-UYRXBGFRSA-N 459.976 5.345 0 50 JKAA O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 100445409 AUEIDCNWVWJAST-DJCIAPRASA-N 498.404 5.441 0 50 JKAA CN1[C@H]2C=C(N(CCc3c[nH]c4ccccc34)C(=O)c3cc(Cl)cc(Cl)c3)C[C@H]1CC2 102978519 DKGMQWHLMWNZOC-NHCUHLMSSA-N 454.401 5.910 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3ccccc3N12 229601584 WUUTTWOYDXMEST-OSSDZZHWSA-N 482.967 5.292 0 50 JKAA CC1=CCC(C)(C)C=CC[C@]2(C)Oc3c(C=O)c(O)c(C=O)c(O)c3[C@H](c3ccccc3)[C@H]2CC1 936069311 SCJBVAONMYLOHE-ZLRJYYBNSA-N 474.597 6.725 0 50 JKAA biogenic 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)(C)[C@H]3CC[C@@]12C 1857789289 PYXFVCFISTUSOO-YAXQRZQHSA-N 460.743 6.501 0 50 JKAA COc1cccc(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1OC 1875302210 DPDFSZXUFKTOEN-VWLOTQADSA-N 492.447 5.208 0 50 JKAA O=C(CN(C(=O)c1ccccc1)c1ccccc1)N[C@H](c1cc(Cl)ccc1Cl)[C@H]1CCOC1 1875346584 IFRGHNQGWFOLOK-DFBJGRDBSA-N 483.395 5.534 0 50 JKAA Cc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)c(NC(=O)c2c(-c3ccccc3)noc2C)c1 695692 FGZWCUISJGERGS-UHFFFAOYSA-N 492.535 6.426 0 50 JKAA COc1cc(NC(=O)COc2ccc(Br)cc2)ccc1NC(=O)c1ccccc1Cl 1140626 SBGSUTQDPGJEMI-UHFFFAOYSA-N 489.753 5.381 0 50 JKAA CCCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OCC)ccc3c2=O)cc1 1154511 QCBVEUKWCAKYAB-UHFFFAOYSA-N 450.409 5.499 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(Br)cc3)c2)cc1 1158998 GDQITSOUPJJZFE-UHFFFAOYSA-N 479.783 5.464 0 50 JKAA COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(NC(=O)c4ccc(OC)cc4)cc3)cc2)cc1 1193051 FTXGOJNOBDZNNE-UHFFFAOYSA-N 495.535 5.461 0 50 JKAA CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)cc1Br 2145124 WNLWCHCILGWRBO-UHFFFAOYSA-N 485.769 5.796 0 50 JKAA CC(C)(C)c1cc(-c2nc3c(C(C)(C)C)cc(C(C)(C)C)c(O)c3o2)cc(C(C)(C)C)c1O 2270020 ZTHYVKLDYILTEX-UHFFFAOYSA-N 451.651 8.096 0 50 JKAA COC(=O)c1ccc2oc(-c3ccc(-c4nc5cc(C(=O)OC)ccc5o4)c4ccccc34)nc2c1 2272070 GHSQUTFRTKIVBU-UHFFFAOYSA-N 478.460 6.029 0 50 JKAA biogenic O=C(NCc1ccccc1)/C(=C/c1cc(-c2ccccc2)nn1-c1ccccc1)NC(=O)c1ccccc1 2461957 BLALEIPTUKZSDL-SWKFRHMKSA-N 498.586 5.627 0 50 JKAA Cc1sc(NC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)nc1-c1ccc(F)cc1 2738209 ROGIMSUNAAYQHL-UHFFFAOYSA-N 495.623 8.023 0 50 JKAA COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1 2862240 CECJRKMDLVLKBQ-UHFFFAOYSA-N 494.414 6.200 0 50 JKAA CCOc1cc(CNC2CCCC2)cc(I)c1OCc1ccccc1 2884509 KNPQNFWCSQBVHD-UHFFFAOYSA-N 451.348 5.301 0 50 JKAA CCCOc1ccc(Nc2nnc(-c3cc4ccc(N(CC)CC)cc4oc3=O)s2)cc1 2987765 VTOUUMDMVLGYBR-UHFFFAOYSA-N 450.564 5.690 0 50 JKAA CCOc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(OCC)cc1NC(=O)c1ccccc1 4291162 JJDPBYPICWUKCL-UHFFFAOYSA-N 494.544 5.014 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)c(Cl)c1 8439914 IGAREVVAXQKMGO-FXAWDEMLSA-N 480.214 7.060 0 50 JKAA O=C(Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1)c1cccc(Br)c1 8673910 XHYFZGNVWIVWJR-UHFFFAOYSA-N 476.421 5.026 0 50 JKAA COc1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1O[C@H]2c1ccc(OCc2ccccc2)c(OC)c1 9614373 PQXALHVYEZOXGK-OYYXRSNLSA-N 460.570 6.437 0 50 JKAA COc1cccc(CNC2CCN(c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)CC2)c1 12037804 WKJRQDPZEHQGAX-UHFFFAOYSA-N 464.009 5.288 0 50 JKAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 12383881 BNBXVXVHNXLZMC-FQEVSTJZSA-N 499.592 5.231 0 50 JKAA COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@]32C)cc1 12462297 WMDGHRGBINJDMS-ZEVJAHDQSA-N 462.933 5.098 0 50 JKAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NC3C4CC5CC(C4)CC3C5)cnc2n1Cc1ccccc1 14542217 ZSJGFCYSVFUIBG-UHFFFAOYSA-N 498.627 5.456 0 50 JKAA C[C@@H](NC(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)c1cccs1 14881972 RZTWIXAAFLYXEA-LJQANCHMSA-N 492.666 5.718 0 50 JKAA O=C(NCCc1ccc(F)cc1)c1cc2cc(C3(O)CCN(Cc4ccccc4F)CC3)ccc2o1 14993274 YYKORIOYDISNAY-UHFFFAOYSA-N 490.550 5.167 0 50 JKAA O=C(Nc1cccc(N2CCC(NCc3csc(Cc4ccccc4)n3)CC2)c1)c1ccncc1 14997785 UBZMWKAYLOLDBG-UHFFFAOYSA-N 483.641 5.140 0 50 JKAA CC(=O)Nc1ccc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 20911156 IRVRLYFZCYVCRP-RUZDIDTESA-N 463.585 5.544 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1 95803998 CCAWRGNYALGPQH-UHFFFAOYSA-N 481.521 5.519 0 50 JKAA in-vitro FC(F)Oc1cc(Cl)ccc1C1=C[C@@H](c2ccc(Br)cc2)n2ncnc2N1 101199626 JEUKWMHLTQHPQX-HNNXBMFYSA-N 453.674 5.351 0 50 JKAA CCCCCn1c(O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(=O)c2ccccc21 136174885 YMRFMDGJOIXBEQ-UHFFFAOYSA-N 491.657 6.074 0 50 JKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)cnc21 169794175 RNSRGCHICRFCED-UHFFFAOYSA-N 493.168 6.770 0 50 JKAA in-vitro CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3ccccc3OC(=O)[C@]21C(=O)c1cc2ccccc2oc1=O 230044781 SIEKDDPHAWVLRJ-TWRBBEJXSA-N 498.918 5.611 0 50 JKAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245240489 WYVLITHPQAOOSC-CZYKHXBRSA-N 495.387 5.453 0 50 JKAA CC(C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@]45CCC[C@H]4[C@@]2(CC[C@H]2[C@]4(C)C(=O)O[C@]2(C)CC[C@@H]4O)[C@H]1N5C3 252498428 RBVPIMQHYHLJGS-KWLOEXMVSA-N 469.710 5.565 0 50 JKAA biogenic N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1Cc1ccc2c(c1)OCO2 252527539 CUUGAZLVGNWDPQ-UHFFFAOYSA-N 470.348 5.063 0 50 JKAA CC(=O)N1C[C@@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253527850 JXAZKNVJWYDQJY-JTJKXWHZSA-N 455.683 5.546 0 50 JKAA O=C1C[C@@H](c2ccc(-c3ccccc3C(=O)O)o2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263585666 LFFQLWCWHKXXGN-OAQYLSRUSA-N 462.505 6.122 0 50 JKAA biogenic Cc1ccc(C)c(-n2ncc(NC(=O)NCc3ccc(Oc4ccc(F)cc4)c(C)c3)c2C)c1 1875337005 NDRSCGZEGSECNJ-UHFFFAOYSA-N 458.537 6.359 0 50 JKAA CC[C@@H](NC(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12)[C@@H](O)c1ccc(C(F)(F)F)cc1 1875351584 BBHZVFSDLVJFMU-YKSBVNFPSA-N 467.491 6.487 0 50 JKAA CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)NCc1cc2cc(Br)ccc2o1 1875353083 JESWFYMPMJFNBB-UHFFFAOYSA-N 485.357 5.499 0 50 JKAA Cc1cccc(Oc2ccccc2C(=O)N(C2CC2)[C@@H](C(=O)O)c2cc(Br)cs2)c1 2325867528 YYLZOCYELAHNHW-OAQYLSRUSA-N 486.387 6.042 0 50 JKAA COc1ccccc1NC(=O)c1cc(I)c(OCc2ccccc2)c(OC)c1 622380 DEAMHQFACVPKHT-UHFFFAOYSA-N 489.309 5.140 0 50 JKAA CCOc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc(-c3ccccc3)c2C)cc1 708366 NDBQIWXQZIYWIH-UHFFFAOYSA-N 452.532 5.178 0 50 JKAA Cc1cc(C)c(C)c(Oc2coc3cc(OCC(=O)Nc4ccccc4Cl)ccc3c2=O)c1 957232 GGPRJLDILZRZJG-UHFFFAOYSA-N 463.917 6.181 0 50 JKAA COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)cc1 1077926 MBWXTTPEUIKTQQ-ZWKOTPCHSA-N 478.902 5.444 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccccc4)cc2)C3=O)cc1 1183233 YJZPJLYUSDIRNL-UHFFFAOYSA-N 491.499 5.628 0 50 JKAA COc1ccc([C@H]2OC(=O)N(Cc3ccc(Cl)c(Cl)c3)[C@]2(O)c2ccc(OC)cc2)cc1 1425591 AQEWJKACGWHKSF-VWNXMTODSA-N 474.340 5.549 0 50 JKAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N(C1CCCCC1)C1CCCCC1 2776850 PAXDLVMSIQSBPN-UHFFFAOYSA-N 476.568 6.584 0 50 JKAA CCN(CC)CCCn1c(S)nnc1-c1ccc(COc2cc(C)c(Cl)c(C)c2)cc1 2793336 DKCYDPSRSVYGOV-UHFFFAOYSA-N 459.059 5.815 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccccc1Cl 2950921 NJTSGNOIAGITPU-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA O=C(OCc1cccc(C(=O)c2ccccc2)c1)c1cccc(-c2nnc(-c3ccccc3)o2)c1 3016944 WEIINWYEQOCOFM-UHFFFAOYSA-N 460.489 5.992 0 50 JKAA COc1cccc(OC)c1C(=O)Nc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1Cl 3612680 ZOKZPZDKSKNJLD-UHFFFAOYSA-N 450.922 6.541 0 50 JKAA CCCCOc1ccc([C@@H]2C=C(Nc3ccc(C)c(C)c3)C(=O)N2c2ccc(C)c(C)c2)cc1 3668654 BENGFHRSFODCDY-LJAQVGFWSA-N 454.614 7.183 0 50 JKAA CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12 3786562 XTZUPNNVXIMWAR-UHFFFAOYSA-N 487.515 8.673 0 50 JKAA in-vitro CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2cc(Br)ccc2o1 6392009 NIESMFULLKSIMQ-UHFFFAOYSA-N 482.363 5.003 0 50 JKAA CCCCCOC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1 6472206 LWKSSHLNCJUBSP-UHFFFAOYSA-N 474.513 5.236 0 50 JKAA CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc4ccccc4c3)=NN12 9008064 KAPAJCOACWMDNF-RUZDIDTESA-N 490.445 6.348 0 50 JKAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2Cl)CC1 9669091 CXDQJQXUBNYBRL-UHFFFAOYSA-N 476.429 5.909 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3o2)cc1 9892083 DWAFFQYXJNONGC-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA CCn1nc(C)c(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1C 11872010 ANWMFPZGCZBQOD-SANMLTNESA-N 482.669 5.316 0 50 JKAA COc1ccc(/C=C/C(=O)NCc2nnc(SCC3CCCCC3)n2-c2ccc(F)cc2)cc1 11969736 XYIBXUXCWIDQGV-CXUHLZMHSA-N 480.609 5.417 0 50 JKAA CC1(C)C[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@](C)(CNC(=O)Nc2cccc(Cl)c2)C1 12384370 WOHPXMHUWXPGEG-RDPSFJRHSA-N 477.436 6.522 0 50 JKAA CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 17445235 SHZRKSAOHDUPEZ-NOZRDPDXSA-N 479.374 6.099 0 50 JKAA O=S(=O)(c1ccc(NC(=S)Nc2cccc3ccccc23)cc1)N1CCCc2ccccc21 20534013 HPDPTUDVQQWHFW-UHFFFAOYSA-N 473.623 5.790 0 50 JKAA O=C(N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44138398 LVWTWJBBUVERRZ-NDEPHWFRSA-N 463.533 5.888 0 50 JKAA CCOc1ccc(CN2CCOc3c(cc(-c4cc(Cl)ccc4OC)cc3OC)C2)cc1 55153185 ZDDQDCKVFAXKDE-UHFFFAOYSA-N 453.966 5.818 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccccc1Cl)O2 100729594 JGZPYRLBLPKDSA-AHWVRZQESA-N 479.794 8.042 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(OC)ccc2OC)c1 229923661 FKPKIKJFYMOBSH-DHLKQENFSA-N 450.922 5.608 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[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 245255910 MIJYXULNPSFWEK-WAGRMYNLSA-N 456.711 7.234 0 50 JKAA biogenic CC(=O)[C@@H]1[C@H](c2ccccc2)c2c(C)nc3sc(C(=O)Nc4ccc(C)cc4)c(N)c3c2C[C@@]1(C)O 1857795502 LHDNQFNJDIHJRY-VNZAXJPBSA-N 499.636 5.392 0 50 JKAA O=C(Nc1nnc(-c2cc(F)cc(Br)c2)s1)[C@@H]1C[C@H]1c1ccc(Cl)cc1 1857799337 WXLRQVLMHHPCLZ-LSDHHAIUSA-N 452.736 5.502 0 50 JKAA Cc1nc(-c2ccc([C@@H](C)NC(=O)Nc3nnn(Cc4ccccc4F)c3C)cc2)cs1 1875336721 LSILFIPAQLHXPQ-CQSZACIVSA-N 450.543 5.089 0 50 JKAA Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc2)cc1 864982 DADBQTWTGDRNPM-UHFFFAOYSA-N 491.569 5.085 0 50 JKAA Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2NC(=O)c2ccccc2)c1 1175245 SUFJWASUOGSKSQ-HHHXNRCGSA-N 477.564 5.227 0 50 JKAA COc1c(Br)cc(Br)cc1C(=O)Nc1nc2ccc(F)cc2s1 1425828 UYGMLUHZVSHRLP-UHFFFAOYSA-N 460.122 5.221 0 50 JKAA COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1 1846461 JWIUWISSWSQGSA-UHFFFAOYSA-N 465.505 5.654 0 50 JKAA Cc1ccccc1-n1c(=O)c2c3c(sc2n2c(SCC(=O)c4ccccc4)nnc12)CCCC3 1856489 CPSPAWGDIKPZKS-UHFFFAOYSA-N 486.622 5.257 0 50 JKAA CC(C)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12 2227435 JGPGUMXQRSNASG-UHFFFAOYSA-N 463.169 6.240 0 50 JKAA O=C(Nc1ccc(Br)cc1F)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 2836249 ROKSVQPGBADHAB-UHFFFAOYSA-N 481.365 5.746 0 50 JKAA O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2 3816330 NCXBPZJQQSNIRA-UHFFFAOYSA-N 489.834 6.119 0 50 JKAA in-vitro O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 8437874 PLPLUUOKIZEZGU-UHFFFAOYSA-N 463.647 5.256 0 50 JKAA CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1 8456195 AARXPHLIDNKKDY-VTNVISAASA-N 452.620 5.066 0 50 JKAA CCOC(=O)C[C@H](NC(=O)CCc1c(C)nc2cc(-c3ccccc3)nn2c1C)c1ccc(C)cc1 8598330 HXDGJFPHEHTKLP-VWLOTQADSA-N 484.600 5.065 0 50 JKAA O=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCc1ccc2ncccc2c1 11785582 QTYCQNHCOPANKV-SSEXGKCCSA-N 463.581 5.190 0 50 JKAA COc1cccc(C[C@]2(CCC(=O)NCCC(c3ccccc3)c3ccccc3)CCC(=O)N2)c1 12134942 HPPVQODNSNIABE-PMERELPUSA-N 470.613 5.005 0 50 JKAA O=C(Cc1ccc(F)cc1)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12191290 YTVCOTJGENCYIJ-XMMPIXPASA-N 453.579 5.259 0 50 JKAA Cc1nonc1CN(C)Cc1cc(-c2cccs2)ccc1OCC(=O)Nc1cccc(Cl)c1 12327842 IDLAENZGWHPIKO-UHFFFAOYSA-N 482.993 5.409 0 50 JKAA Cc1c(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c(=O)n(-c2ccccc2)n1C 13425212 WAIAJIINMMGMFG-UHFFFAOYSA-N 494.639 5.191 0 50 JKAA COC(=O)c1c(NC(=O)Nc2ccccc2Br)sc(C)c1-c1ccc(OC)cc1 13746462 XNOOAESKZBKCTK-UHFFFAOYSA-N 475.364 5.925 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3ccc4ccccc4n3)n2Cc2ccccc2)cc1 14945392 ZEMQCBQZXHJRTQ-UHFFFAOYSA-N 481.581 5.281 0 50 JKAA C[C@H](NC1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1)c1cccs1 14983952 HALTXMUZDRLBHX-SFHVURJKSA-N 454.039 5.902 0 50 JKAA Cc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 17265315 UPONNKFDDUBNBI-FYYLOGMGSA-N 453.767 6.653 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)n1 18209970 VZZODCGNTWDMEL-SFTDATJTSA-N 480.494 5.349 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O 31163330 XJMYUPJDAFKICJ-YZTGESMESA-N 488.709 5.175 0 50 JKAA biogenic,in-vitro CC(C)CCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 114134877 OLGBEZPVDGIRFI-UHFFFAOYSA-N 460.743 8.630 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3cccc(OC)c3OC)C2)c1 170615671 HWCFOZGJGBLQQB-QHCPKHFHSA-N 480.948 5.366 0 50 JKAA C[C@@H](NC1CCN(Cc2ccccc2)CC1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 222295590 USCXLWMJFGTONB-JZJZHGORSA-N 463.109 6.821 0 50 JKAA O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239173713 OMSWRCUAJGHHSD-AFHBHXEDSA-N 477.775 5.235 0 50 JKAA CC(C)Oc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)cc2)cc1 239331254 KJAOXEXEPVKHLZ-ZCYQVOJMSA-N 481.365 6.618 0 50 JKAA O=C1C[C@@H](C(F)(F)F)N(C(=O)CN2CCc3sccc3[C@H]2c2cccs2)c2ccccc2N1 239654156 BMRVRIDQTISNSP-UGKGYDQZSA-N 491.560 5.063 0 50 JKAA CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@H]([C@]4(C)CO4)CC[C@]3(CO)CC[C@]21C 253527859 KXGFUIREGRQGHZ-ZQTRPLTGSA-N 458.727 6.210 0 50 JKAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)cc3C)CC2=O)cc1 334163254 XYNUSRTXBZVBCJ-LADGPHEKSA-N 499.611 5.012 0 50 JKAA CN(C)c1nc2ccccc2cc1[C@@H]1CC(=O)Nc2cccc3c2c1cn3Cc1cccc(F)c1 409415712 ZMUJSSVZGQWASG-NRFANRHFSA-N 464.544 5.917 0 50 JKAA biogenic O=C(O)[C@@H](CC1CCCCC1)N(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 958528124 WLIWSWYNFFDQJV-GDLZYMKVSA-N 483.608 6.861 0 50 JKAA CC(C)(O)[C@H]1OC[C@H]([C@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C[C@H]1O 1772580269 RNETYSXHFSDFMM-HDCAITKKSA-N 472.710 5.698 0 50 JKAA biogenic CCOc1ccc(NC(=O)[C@@H]2C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(F)c2)cc1 1775965072 AXXDYWIRBHHNSO-DNQXCXABSA-N 485.559 6.218 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1 1875272729 FFMQAGDTHNADES-UHFFFAOYSA-N 496.493 6.415 0 50 JKAA O=C([C@H](CC1CCCCC1)c1ccccc1)N1CCCC[C@H]1Cc1cn(-c2cccnc2)nn1 1875338046 MPSJLRBWLAZEGM-AHKZPQOWSA-N 457.622 5.340 0 50 JKAA C[C@@H]1Cc2ccccc2N1Cc1ccoc1C(=O)N1CCc2cc(Br)c(Cl)cc2C1 1875346578 HXRDDMHMPNQHKQ-OAHLLOKOSA-N 485.809 5.845 0 50 JKAA CC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2084292150 JXAZKNVJWYDQJY-WEFFPXSISA-N 455.683 5.546 0 50 JKAA Cc1cc(C(=O)N2CCN(C(=O)c3cc4ccccc4cc3F)C[C@@H]3CCCC[C@@H]32)ccc1F 2325871722 WJDBXVQUBZOXGV-NVQXNPDNSA-N 462.540 5.583 0 50 JKAA COc1cccc(O)c1S(=O)(=O)N[C@H](c1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1 2325874516 PHOYMNTXSJMXLW-LJQANCHMSA-N 487.883 5.021 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(I)cc2CC)cc(OCC)c1OCC 1114927 FBMGHASPZRQRQK-UHFFFAOYSA-N 483.346 5.302 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c(C)c1 1130808 BTTNZDOITGDSJP-UHFFFAOYSA-N 485.414 5.212 0 50 JKAA CCc1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 1142827 YTZRVJPSIANQPN-UHFFFAOYSA-N 463.386 5.390 0 50 JKAA CC(=O)Nc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 1145366 KRBHEQPWXOWHPX-UHFFFAOYSA-N 499.592 5.293 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(C)c(Cl)c2)cc1 1172195 KYVQVMXTQDONAZ-UHFFFAOYSA-N 477.413 5.753 0 50 JKAA O=C(Oc1ccc(Br)cc1)[C@H]1CCC[C@H](C(=O)Oc2ccc(Br)cc2)C1 2028829 GKUDIRAIFQYWFF-KBPBESRZSA-N 482.168 5.529 0 50 JKAA CCOc1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)ccc1O 2094727 ORUXCYTWEXXZJO-DEOSSOPVSA-N 472.570 5.747 0 50 JKAA O=C(O)c1cc(-c2ccc(Br)cc2)nc2c(Br)cc(Br)cc12 2138415 WEGRQSGPVVMZKL-UHFFFAOYSA-N 485.957 5.888 0 50 JKAA O=C(N[C@H](Cc1ccccc1C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 2386920 KSQOLKMHJFBQNA-JOCHJYFZSA-N 455.432 5.240 0 50 JKAA in-vitro COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccccc1Cl 2976533 MZXBRHIVRGSZFQ-UNOMPAQXSA-N 468.292 5.566 0 50 JKAA Cc1cccc(N2CCN(C(=O)c3c4c(nc5ccccc35)C(=O)N(C3CCCCC3)C4)CC2)c1C 8603789 HBVRJAPGOTYARW-UHFFFAOYSA-N 482.628 5.103 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(CCC=C(C)C)C[C@@H]1C)Nc1ccccc1-2 9600583 HJGNXLGIXCKOAL-PIBDYAPNSA-N 464.679 7.280 0 50 JKAA COc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c(OC)c1 12055435 IXXUFAGNURAVTQ-QFIPXVFZSA-N 494.595 5.551 0 50 JKAA CC(C)OCCCNc1nc(CN2CCCC[C@@H]2c2ccccn2)nc2ccc(Cl)cc12 12097257 KIABSAKRFBGGQG-HSZRJFAPSA-N 454.018 5.632 0 50 JKAA COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OCc4ccccc4)c(OC)c2)CC(=O)O3)cc1 12370971 JAAKGQIMXQTCMK-NRFANRHFSA-N 456.498 5.114 0 50 JKAA O=c1c(CN[C@@H](c2ccccc2)c2ccc(Cl)cc2)cc2ccc(F)cc2n1Cc1ccccn1 12456175 RJIYGEQAEADUGZ-NDEPHWFRSA-N 483.974 6.117 0 50 JKAA 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@@]2(C(=O)O)CC[C@H]1C 14243543 JXSVIVRDWWRQRT-WPJUMGLZSA-N 488.709 5.033 0 50 JKAA biogenic,in-vitro COc1ccccc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 15821704 BAUJQZGHMLZPOO-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccc(Br)cc32)cc1 19800562 CBBDTKLFHGGSSS-DHLKQENFSA-N 490.357 5.196 0 50 JKAA Cc1ccc(C(C)C)c(OCCO[C@@H]2OCCO[C@H]2OCCOc2cc(C(C)C)ccc2C)c1 22340189 HBXZXLNOLXRULS-VSGBNLITSA-N 472.622 5.740 0 50 JKAA CC(C)(C)c1ccc2c(c1)c1c(n2CCN(Cc2ccccc2)Cc2ccccc2)C(=O)CCC1 55455731 AFZZLAKVHWVKPI-UHFFFAOYSA-N 464.653 7.160 0 50 JKAA CCCCC[C@@H]1CC=C(c2ccc(-c3ccc(C4=CC[C@@H](CCCCC)CC4)cc3)cc2)CC1 71785189 NJERGHZNRJMRKV-VSGBNLITSA-N 454.742 10.881 0 50 JKAA Fc1ccc(C(CCCN2CC=C(Oc3ccc(F)c(Cl)c3)CC2)c2ccc(F)cc2)cc1 95918220 AOJOOCPRELEJTC-UHFFFAOYSA-N 471.950 7.338 0 50 JKAA C=CC(=O)NCc1ccc(C(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCCCC2)cc1 195595673 OPPIYQKOAGGQCW-UHFFFAOYSA-N 487.625 5.404 0 50 JKAA O=C(COc1ncnc2sccc12)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229636004 XGUUHNZTZAENOS-JBSLZBDQSA-N 460.515 5.079 0 50 JKAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2sc3ccccc3c2Cl)CC1 241121813 JEBMSSKARJGRIT-WMQCIHAUSA-N 488.097 5.271 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]21C 253609223 IHOQNBAZWVTKFK-MPGLONLMSA-N 488.756 9.174 0 50 JKAA CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 257520680 QFPLAAZRZNKRRY-FHVABJSPSA-N 454.695 7.320 0 50 JKAA biogenic O=C(N(CCc1ccccc1)C1CCCCC1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1 725237127 FYOYNRLSBYWAHL-UHFFFAOYSA-N 458.484 5.689 0 50 JKAA C[C@@H](CCC(=O)Nc1cccnc1)[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 1857525603 MSLLTPAWMJEVBY-PNGDTKJZSA-N 468.682 5.427 0 50 JKAA COc1ccc2c(c1)CC1(CC1)N(C(=O)c1nn(-c3cccc(Br)c3)c3c1CCCC3)C2 1875342887 LRRXELMNPNICQZ-UHFFFAOYSA-N 492.417 5.253 0 50 JKAA C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1nc(-c2ccccc2)oc1-c1ccccc1 1875351993 PGQZLWXTRAKMNN-QFIPXVFZSA-N 458.561 7.037 0 50 JKAA Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1cccc(-c2nc(-c3ccc(Cl)cc3)cs2)c1 2325826868 OYAAFOIJAHGACE-UHFFFAOYSA-N 474.947 5.531 0 50 JKAA CCn1cc([C@H](C)NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c(C)n1 654020 HKVARLVUNBAURE-JTQLQIEISA-N 482.919 5.146 0 50 JKAA O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccccc1 953970 PCUFSHHOBCRZTP-MHZLTWQESA-N 479.561 5.420 0 50 JKAA aggregator CC[C@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4cccc(Cl)c4)c23)CO1 1078341 NOINSUGQENYYBG-OAQYLSRUSA-N 480.080 6.039 0 50 JKAA COc1cc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c(OC)cc1NC(=O)c1ccccc1 1151393 MUPWQRYTFNPNCK-MHZLTWQESA-N 498.604 6.428 0 50 JKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)cc2)cc1 1151926 JSXPRNHCVWJPQL-UHFFFAOYSA-N 450.288 5.687 0 50 JKAA CC(C)c1ccccc1OP(=O)(Oc1ccccc1C(C)C)Oc1ccccc1C(C)C 2012801 LIPMRGQQBZJCTM-UHFFFAOYSA-N 452.531 8.702 0 50 JKAA in-vitro O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2556733 VSGACONKQRJFGX-MUUNZHRXSA-N 463.533 5.888 0 50 JKAA in-vitro Brc1ccc(CN2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)cc1 2734663 BENGWSOFIZZHHA-UHFFFAOYSA-N 463.463 6.158 0 50 JKAA O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1sc2ccccc2c1Cl 2855914 KLVMYCWDVOXBJN-UHFFFAOYSA-N 476.001 5.769 0 50 JKAA CC(C)Oc1ccc(CNC(=O)C[C@H](c2ccccc2)c2cc(Br)ccc2O)cc1 2867434 AFPOYKNIPGJRKX-JOCHJYFZSA-N 468.391 5.780 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(F)cc2)cc1 2875492 NMATVWKTCYWXBH-UHFFFAOYSA-N 497.375 5.365 0 50 JKAA COc1ccc([C@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCCC2)cc1 3347550 JUJOIIRNEAIGDF-NRFANRHFSA-N 471.395 5.469 0 50 JKAA CCCCOc1ccc(-c2cc(C(=O)N3N=C(C)C[C@@]3(O)C(F)F)c3ccccc3n2)cc1 4199771 BPASIYCGWLXFPM-RUZDIDTESA-N 453.489 5.256 0 50 JKAA O=C(NC1CCCC1)c1c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)sc2c1CCCC2 6457491 JHPSQXOJDLVTQQ-UHFFFAOYSA-N 496.636 6.162 0 50 JKAA CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(OCC)cc(OCC)c2)c1 9226547 UOVNOCREKBZMOV-UHFFFAOYSA-N 463.987 5.003 0 50 JKAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2)CC1 9669136 CPXHWJQYIYDSQE-UHFFFAOYSA-N 463.622 5.056 0 50 JKAA O=C(CCCCc1ccccc1)Nc1ccc(N2CCC(NCCc3ccncc3)CC2)cc1 11881575 AQTFDIJNDZFVQK-UHFFFAOYSA-N 456.634 5.234 0 50 JKAA CCOc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)ccc1O 11910785 FVDANEAZESNHHT-XMMPIXPASA-N 496.648 5.587 0 50 JKAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C(=O)Cc2ccsc2)C2CC2)c1 12150226 XXQKRFHRKKCDSI-UHFFFAOYSA-N 474.651 6.428 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(-n3ccnc3)cc2)CC1 12151344 BKKLSSRVIBUEIW-HHHXNRCGSA-N 498.652 5.170 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)[C@@H]2CCOC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccccc1F)C2 12204931 NZCQXBHEONVAFD-UZUQRXQVSA-N 499.007 5.189 0 50 JKAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)[C@@H]1CCOC(C)(C)C1)C2 12212755 DRWGFYRUIILKRN-GOSISDBHSA-N 465.615 5.893 0 50 JKAA O=C(OC[C@H]1CCCN2CCCC[C@H]12)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 12374999 OFMRCMZEVATFDR-RHSMWYFYSA-N 480.968 5.167 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3ccccc3C(C)=O)c3cc(Cl)ccc3n2)c1 12380261 HLRCPCWVEVCTDA-UHFFFAOYSA-N 460.917 6.027 0 50 JKAA COc1cc(OC)c(C2=NO[C@H](C(=O)N(Cc3ccccc3)c3ccccc3)C2)cc1Cl 12845444 MIHBPUFNSHCXIV-DEOSSOPVSA-N 450.922 5.084 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 13959054 XLRDZBWSBQQUHQ-UHFFFAOYSA-N 460.525 5.423 0 50 JKAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NC/C(C)=C/c3ccccc3)cnc2n1Cc1ccccc1 14532778 WCYGHUCZOCPTLP-HMMYKYKNSA-N 494.595 5.735 0 50 JKAA Cc1ccc(CN2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)cc1 14878738 SIPVJJDZDRRDPV-RUZDIDTESA-N 452.545 5.462 0 50 JKAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4cccs4)CC3)ccc2o1 14966071 IJYYBMYXVMGBBF-UHFFFAOYSA-N 462.571 5.239 0 50 JKAA CCOC(=O)N1CCN(c2nc3cc(Cl)ccc3cc2CN(C(=O)c2cccs2)C2CC2)CC1 20119309 QUHAHRBXXWDOAC-UHFFFAOYSA-N 499.036 5.033 0 50 JKAA CCOP(=O)(Cc1ccc(-c2ccc(CP(=O)(OCC)OCC)cc2)cc1)OCC 21992989 DRCOGQJUVZRNSQ-UHFFFAOYSA-N 454.440 6.886 0 50 JKAA in-vitro COc1cc2c(NCc3ccccc3)cc(O)c(CC(=O)Nc3ccc(Cl)cc3)c2cc1OC 22146907 LZKFNBFWNHUGML-UHFFFAOYSA-N 476.960 6.009 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1OC 25579082 CRDHLTQINZGWQF-GBXCKJPGSA-N 455.341 6.253 0 50 JKAA COc1cccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Br)c2)c1 25784022 JMSFZLIYMHEQKG-RPWUZVMVSA-N 487.357 5.262 0 50 JKAA CCOc1ccc2c(c1)[C@@H](NC(=O)OCC1c3ccccc3-c3ccccc31)c1ccccc1CC2 43681888 PCLXDTPUUMHAEO-HKBQPEDESA-N 475.588 6.812 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3[C@@H]4Cc5ccccc5CN4[C@@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1 252383325 IHCCNYSQNVISOB-LIONHTAISA-N 487.397 5.045 0 50 JKAA COc1cccc2cc([C@@H]3CC(c4cccc(Br)c4)=NN3C(C)=O)c(Cl)nc12 328599691 SVSRTOQHJVPHKH-SFHVURJKSA-N 458.743 5.357 0 50 JKAA CCOC1=C[C@@H]2SC(NC(=O)[C@H](Sc3ccc4ccccc4n3)c3ccccc3)=N[C@H]2C=C1 334160668 JOJBSPXKXQTYQX-WPFOTENUSA-N 473.623 5.515 0 50 JKAA Cc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1 1771591531 YQQZZYYQTCPEAS-OYLFLEFRSA-N 489.954 5.086 0 50 JKAA CC(C)n1cc(CCCC(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc21 1775971293 HXKRJNBPERTMHH-MHZLTWQESA-N 493.651 6.101 0 50 JKAA COc1ccc([C@@H](CC(=O)NCc2cccc3[nH]ccc23)c2ccc3cccnc3c2O)cc1 1776111873 VOALUUOTVVTXFP-XMMPIXPASA-N 451.526 5.269 0 50 JKAA CO[C@H](CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)[C@@H]1CCCOC1 2325867147 MGNNTKDNQZNTIC-DENIHFKCSA-N 478.639 5.648 0 50 JKAA c1ccc(-c2ccc(OCCN3CCN(CCOc4ccc(-c5ccccc5)cc4)CC3)cc2)cc1 643552 RGOAYGOPPSZSCV-UHFFFAOYSA-N 478.636 6.096 0 50 JKAA CCOC(=O)c1c(N[C@@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)sc2c1CCCC2 911090 MSORQJJYSAPXDE-QGZVFWFLSA-N 481.854 5.403 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2)cc1 1076333 SOGJLFIOHPHBBH-UHFFFAOYSA-N 459.365 5.119 0 50 JKAA C[C@@]12C(=O)N(c3ccc(OCc4ccccc4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1115068 WBWQDVJOAZMCEU-JBNACGBESA-N 471.556 6.052 0 50 JKAA CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc3C)cc12 1121586 SLHHXTRGVKSYSD-UHFFFAOYSA-N 465.502 5.427 0 50 JKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O 1151026 KWLNUORPZHVUBT-UHFFFAOYSA-N 475.035 5.345 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c2ccccc2)cc1 1165216 GZVVEKMNWYAISD-HHHXNRCGSA-N 475.500 5.577 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@@H]12 1172324 XVKFBCBMADPPJO-XFUAGYMXSA-N 469.540 5.493 0 50 JKAA Clc1ccc2c(c1)C1=C([C@@H](c3cccs3)N3NC=NC3=N1)[C@@H](c1ccc(Br)cc1)O2 2245295 NHTDUBIZKDIOPE-NHCUHLMSSA-N 497.805 5.968 0 50 JKAA COc1ccc(C(=O)N[C@@H](Nc2cc(C(F)(F)F)ccc2Cl)C(Cl)(Cl)Cl)cc1 2271882 CJHXCIBKBLNDRX-OAHLLOKOSA-N 476.109 5.906 0 50 JKAA CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)c1ccc(-c2ccccc2)cc1 2690525 JJXJRNODPFHRRR-UHFFFAOYSA-N 480.593 6.067 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2csc(CC)c2)sc(C)c1-c1ccc(CCC)cc1 2760376 NQJUOLMRGFKINO-UHFFFAOYSA-N 455.645 7.119 0 50 JKAA CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 2837076 CIMAMWBFUWNABW-UHFFFAOYSA-N 463.994 5.584 0 50 JKAA Cc1cc(NC(=O)c2ccc(OCc3ccccc3)cc2)c(C)cc1I 2854954 NJJMGEKNOFOIJE-UHFFFAOYSA-N 457.311 5.739 0 50 JKAA Cc1ccc(Cn2ccc(NC(=O)CCSc3nc(-c4ccco4)cc(C(F)(F)F)n3)n2)cc1 2866170 BMAOTMVYJILACU-UHFFFAOYSA-N 487.507 5.430 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 2985164 GIZXPDTWYWNNKT-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA COc1ccc2c(c1)c(CC(=O)NCCOc1ccccc1C)c(C)n2C(=O)c1ccc(Cl)cc1 2998832 QHWJSUUVYIYFAP-UHFFFAOYSA-N 490.987 5.346 0 50 JKAA O=c1/c(=C/c2cccc(OCc3c(Cl)cccc3Cl)c2)sc2nc3ccccc3n12 9635724 LHWJYKJRXBSILX-MTJSOVHGSA-N 453.350 5.343 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(C(=O)Cc1ccccc1F)CC2 12127455 TUIWCZPVVJDDLQ-MHZLTWQESA-N 484.615 5.335 0 50 JKAA COc1cc(CN(C(=O)c2ccc(N3CCOCC3)cc2)C2CC2)ccc1OCc1ccc(F)cc1 12165576 LTQFSYHJOFKVHV-UHFFFAOYSA-N 490.575 5.055 0 50 JKAA Cc1cc(=O)c(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c(C2CC2)n1Cc1ccc(F)cc1 14996148 WSYPGNFIMNNXDE-MHZLTWQESA-N 467.544 5.136 0 50 JKAA CCc1c(C)sc(NC(=S)Nc2cc3oc4ccccc4c3cc2OC)c1C(=O)OC 16345361 MFYGYOBRJKFFGA-UHFFFAOYSA-N 454.573 6.122 0 50 JKAA CCOC(=O)N1CCc2c(sc(NC(=O)C3CCCCC3)c2C(=O)Nc2ccc(OCC)cc2)C1 16361392 PKVWAMZUPAETAA-UHFFFAOYSA-N 499.633 5.433 0 50 JKAA CCCOc1ccc(-c2cc(C(=O)N3N=C(C)C[C@@]3(O)C(F)(F)F)c3ccccc3n2)cc1 18195295 PKIRCKBKGZQFDA-HSZRJFAPSA-N 457.452 5.163 0 50 JKAA O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@@H](NCc1cccc(C(F)(F)F)c1)CC3 19810378 OKLLPXYUQZFFHP-IBGZPJMESA-N 469.532 5.172 0 50 JKAA COC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)sc2c1CC[C@@H](C)C2 20294384 WHBPRLGIPNVEHF-CYBMUJFWSA-N 486.638 5.469 0 50 JKAA Cc1cc(C)cc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 20345394 HBZUKSGRCXDRNF-UHFFFAOYSA-N 451.617 5.254 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25576965 RDARTQJEXFPTKX-RSXGOPAZSA-N 489.800 7.498 0 50 JKAA COc1ccc2c(c1)C1=C([C@H](c3ccc(F)cc3)N3NC=NC3=N1)[C@@H](c1ccc(Cl)cc1)O2 25783963 NBAYWSXBWUEQIL-BJKOFHAPSA-N 460.896 5.292 0 50 JKAA Ic1ccc(-c2ccc(-c3ccc(I)cc3)cc2)cc1 55167370 QGMMWGLDOBFHTL-UHFFFAOYSA-N 482.102 6.230 0 50 JKAA in-vitro COc1ccc([C@@H]2CC(c3c(O)oc(C)cc3=O)=Nc3cc(C(F)(F)F)ccc3S2)cc1OC 199022498 YBVINRUMIYXIRM-NRFANRHFSA-N 491.487 6.048 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(Br)c4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 230020955 HBQJJBSTVTVRNC-YTFSRNRJSA-N 477.358 5.117 0 50 JKAA CCOc1ccc2nc(SCC(=O)NCCc3c(C)[nH]c4c(Cl)cccc34)sc2c1 252500620 SZKPDIVASGXXCR-UHFFFAOYSA-N 460.024 5.589 0 50 JKAA CC(=O)O[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]12C 257357068 LWBBPEXJXNZKIX-NMDRCXDNSA-N 462.627 5.070 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]6(CC[C@@H](C)CN6C(C)=O)[C@@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 1857524449 CUIHFVBXGFUGAP-RSKBQZFMSA-N 497.720 6.117 0 50 JKAA CN(CCCCc1cccc(Br)c1)C(=O)[C@@H]1CC(=O)Nc2ccc(Br)cc21 1875346920 OUAMTLFUSUVYDB-GOSISDBHSA-N 494.227 5.119 0 50 JKAA O=C([C@H]1CCCO1)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccco1 644916 LPSPPBVIEONBBY-JTHBVZDNSA-N 487.943 5.298 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2ccncc2)cc1 872671 TUJPLKSFUPQCAL-UHFFFAOYSA-N 493.592 5.736 0 50 JKAA COc1cc(SC)ccc1C(=O)Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 1076208 AOWLFAOZRJWKBC-UHFFFAOYSA-N 460.477 5.941 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc4cn[nH]c4c3)n2-c2ccc(Cl)cc2)cc1 1105459 BIANCHCUNULGSX-UHFFFAOYSA-N 490.976 5.203 0 50 JKAA O=C(Nc1ccc(I)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1 1164832 HYOWMSBHEKGKMQ-UHFFFAOYSA-N 458.082 6.110 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 1170278 JVSQMRDEUZIPOI-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 1174633 WCDKUQHMAWYWLO-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1 1182749 APLQLMAQNQBRRK-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA COC(=O)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1 1770940 JKSQGDMNNLUSBT-UHFFFAOYSA-N 456.372 6.416 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1801401 IRCZQGCESOYQRJ-UHFFFAOYSA-N 457.599 6.215 0 50 JKAA Cc1cc2nc(-c3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3Cl)oc2cc1C 2375563 AGYMAEVXOGXPKH-UHFFFAOYSA-N 470.381 6.545 0 50 JKAA Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=S)N(Cc1ccccc1)Cc1ccccc1 2732953 ZJTDRRFBOYTRAL-UHFFFAOYSA-N 493.051 6.740 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1cc(I)ccc1Cl 2847806 LIYPHCBNUWISEQ-UHFFFAOYSA-N 485.561 5.378 0 50 JKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cc5ccccc5cc4OC)c3)nc2c1 2847903 BSGIZRFFOGOUJR-UHFFFAOYSA-N 495.604 6.654 0 50 JKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)cc1Br 2935200 BWQXGHWKCYLTPX-UHFFFAOYSA-N 465.347 6.525 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@@H](C)C2 2947419 UYYXMGOYJXLFJG-OAHLLOKOSA-N 469.006 6.430 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccccc1F 2980014 OWXCMLGYHXMAGA-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4Br)c3)nc2c1 2982889 DWYUCNRJGJRPMA-UHFFFAOYSA-N 494.414 6.255 0 50 JKAA CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN(CC(C)C)CC(C)C)cc21 3061140 DKOZHAYUIXJEPE-UHFFFAOYSA-N 467.679 5.552 0 50 JKAA Fc1ccc(-c2cc(-c3ccccc3)nc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)n2)cc1 4020651 CDSWRUSCMMYYJF-SSEXGKCCSA-N 470.551 7.305 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)CC2CCCC2)nc1CNC(=O)c1cccc(Cl)c1F 11871336 PVCYLDHOAYRLBC-UHFFFAOYSA-N 469.944 5.891 0 50 JKAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC(c2nc3cc(F)ccc3[nH]2)CC1 11911697 XUDNWYYWRRHJPL-MHZLTWQESA-N 484.575 5.044 0 50 JKAA O=C(c1ccc(F)cc1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 11911968 XZLMNYUCLSAVKV-UHFFFAOYSA-N 461.468 5.188 0 50 JKAA O=C(NCCc1cccc(F)c1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1CC1CCCCC1 12151297 QNYDIEXUDUXPDV-DHLKQENFSA-N 480.653 5.176 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(C(=O)c1ccccc1C(F)(F)F)C2 12245923 PYWFJQUACGOTOT-NRFANRHFSA-N 497.513 5.883 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)[C@@H]2CCOC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccccc1)C2 12278465 YRAFLEUSHVDTMV-AUSIDOKSSA-N 481.017 5.050 0 50 JKAA CC(C)c1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)cc1 15005112 UQJNOHCSFMNNLT-UHFFFAOYSA-N 478.658 5.229 0 50 JKAA O=C(N[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)OCc1ccccc1 15722310 UJUYQQUYKCIHJN-MHZLTWQESA-N 481.548 5.375 0 50 JKAA in-vitro Cc1ccc(S(=O)(=O)Nc2ccc(NC(=S)Nc3ccccc3C(F)(F)F)cc2)cc1 16346709 BAISTXOHVDPTIQ-UHFFFAOYSA-N 465.522 5.624 0 50 JKAA Cc1ccc(C(=O)Oc2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)c2)cc1 17987623 PJVOBEPZNSXQCE-FZDFQQAASA-N 485.539 5.611 0 50 JKAA Cc1cccc(NC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18067598 VMFVHIXHRZVYFD-NGTCRZMDSA-N 478.592 5.240 0 50 JKAA Cc1ccc(Cl)c(OCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CC[C@H](C)C3)c1 18196199 JIAAUDMWTFQCRC-KRWDZBQOSA-N 483.033 5.782 0 50 JKAA COc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4cccc(C(F)(F)F)c4)ccc23)cc1 19962636 XHXQCACAWHDWJW-UHFFFAOYSA-N 450.420 5.036 0 50 JKAA Cc1ccc(C)c(-c2nc3ccccc3c(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2C)c1 20357322 HFGJEQJOHUZCJE-UHFFFAOYSA-N 463.625 6.406 0 50 JKAA O=c1/c(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)sc2nc(-c3ccccc3Cl)nn12 25581273 CXQRBVISJOMHCF-LICLKQGHSA-N 474.756 5.586 0 50 JKAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1 39516004 QMVAWGWAQABMGF-RSXGOPAZSA-N 488.538 5.141 0 50 JKAA BrC1(Br)[C@H]2C[C@]34CCC[C@]3(C[C@H]21)C4(Br)Br 101143885 SHUNOWAARWMKLM-BZNPZCIMSA-N 463.833 5.169 0 50 JKAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2ccc3cc(-c4ccccc4)c(=O)oc3c2)CC1 252693128 AVYDMCSEIJLISV-KESTWPANSA-N 477.557 5.697 0 50 JKAA biogenic Cc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]5[C@@]6(C)CCC[C@@](C)(C(=O)O)[C@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)cc1 252695306 YAHGOSRWKWIBRM-PONNUNSJSA-N 489.656 6.010 0 50 JKAA biogenic Cc1ccc(N2C(=O)C[C@H](C(=O)O[C@H]3CCc4c(Cl)cc(Cl)cc43)[C@H]2c2cccs2)cc1 1875347772 XCDBYKWJVXBXHZ-PTLVVNQVSA-N 486.420 6.688 0 50 JKAA CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nc2c1 651674 QTURBHARUGXCJU-INIZCTEOSA-N 460.530 6.286 0 50 JKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 719043 WEUNJJSHWHNIBU-UHFFFAOYSA-N 472.757 5.428 0 50 JKAA COc1cc(/C=C/C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)ccc1OCc1ccccc1 953827 ILWGUEOZKNAPIB-RTGRKSDTSA-N 476.598 5.211 0 50 JKAA COc1ccc(C(=O)[C@@H](OC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c2ccccc2)cc1 1120482 BFCVBMCJFCQTKU-MHZLTWQESA-N 491.499 5.277 0 50 JKAA Cc1ccc(-c2nn3c(C(=S)Nc4ccc(Cl)cc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 2192659 CHPHSVPDMUNFSX-UHFFFAOYSA-N 497.067 7.556 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccc(OC(F)F)cc1 2679654 MEGLYUANKKQTFO-UHFFFAOYSA-N 498.576 5.902 0 50 JKAA Cc1ccccc1Cn1nc(C)c(NC(=S)N(Cc2ccccc2)Cc2ccccc2)c1C 2732955 FMDUSHBIXKDQDE-UHFFFAOYSA-N 454.643 6.256 0 50 JKAA CCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COc1ccccc1Cl 2759114 UCWIRDDOWWKCHM-UHFFFAOYSA-N 489.977 5.670 0 50 JKAA O=C(CNC(=O)C(c1ccccc1)c1ccccc1)O[C@H](C(=O)c1ccccc1)c1ccccc1 2762291 GVMDMIWOLZLWRN-LJAQVGFWSA-N 463.533 5.102 0 50 JKAA O=C(Nc1ccccc1Cc1ccccc1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2769172 KXOAGAPHFUFDFT-UHFFFAOYSA-N 454.480 6.177 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1ccc(F)cc1Cl 2842140 VIGYNKBMGLOMHM-UHFFFAOYSA-N 474.344 6.376 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 2849681 QCHNNTWUHUYMHO-LBPRGKRZSA-N 498.193 6.959 0 50 JKAA CCc1cc(I)ccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 2850389 XFBHJHOHNLQYMZ-JTQLQIEISA-N 464.130 5.566 0 50 JKAA Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(F)c3)n2-c2ccccc2)c(C)c1 2870043 KFDMPMZLNZOTCI-LJQANCHMSA-N 460.578 6.118 0 50 JKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Br)cc3)nc2c1 2979581 GXLONVYNXNDBTQ-UHFFFAOYSA-N 480.387 5.947 0 50 JKAA CCOC(=O)c1ccc(NC(=O)COc2ccc(C(=O)Nc3c(CC)cccc3CC)cc2)cc1 4291171 SBQFMAVYMAKPFS-UHFFFAOYSA-N 474.557 5.258 0 50 JKAA COc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C(C)(C)C)C4)cc1 8424583 HIOSBXCKTAOFKS-LJQANCHMSA-N 490.694 6.899 0 50 JKAA CCOc1ccc(OCc2cccc(C(=O)Nc3cc4oc5ccccc5c4cc3OC)c2)cc1 8455641 KYKSQJUWHRZBNQ-UHFFFAOYSA-N 467.521 6.825 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 11871741 WECXUIQIGMUCDC-JWWGNVLFSA-N 460.618 5.105 0 50 JKAA O=C(c1cc(C2CC2)nc2ccccc12)N1CC[C@H]2[C@H](CCC(=O)N2CCC2CCCCC2)C1 11882490 JIVTWUCVPFVZHZ-AMGIVPHBSA-N 459.634 5.536 0 50 JKAA COc1cccc(-c2nc3cc4c(cc3cc2CN(C(=O)[C@@H]2CCCO2)C2CC2)CCC4)c1OC 12152139 IEQKQJUYAGNULC-SANMLTNESA-N 472.585 5.078 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cc(F)ccc1F)CC2 12183909 MRGZHRIMXAYGKE-RPWUZVMVSA-N 468.569 5.060 0 50 JKAA Cc1ccc(NC2=C3C[C@H](C(C)(C)C)CC=C3N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 12462321 NGRQBYCESHRTTR-QGZVFWFLSA-N 455.429 7.663 0 50 JKAA Cc1c(C(=O)N[C@@H](C)c2nccs2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 14989937 OEFGCLGJNQOOEF-KRWDZBQOSA-N 493.658 5.108 0 50 JKAA O=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)Nc1ccc(Br)cc1 18254344 FZXPLGXDMXBANK-UHFFFAOYSA-N 499.817 6.342 0 50 JKAA CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cs1 20607060 QAQBHLMLBYVNSM-UHFFFAOYSA-N 455.388 5.670 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1 239402698 RBGSEQTVCUGZGY-CWVZODRYSA-N 470.956 5.522 0 50 JKAA O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)NCC[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 252532947 FMSILIQKQXXHGV-XUZZJYLKSA-N 493.966 5.298 0 50 JKAA CN(Cc1cccc(OC2CCN(C(=O)c3cnsn3)CC2)c1)Cc1cccc2ccccc12 299787527 OOBZJQNGTSYWIZ-UHFFFAOYSA-N 472.614 5.007 0 50 JKAA Cc1ccc([C@@H]2SC[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1 725241123 YCXPLSPPFIZWFZ-RPBOFIJWSA-N 459.567 5.753 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)[C@H](C)Oc2ccccc2F)cc1Cl 1857799548 JOLZQDQCIGLBSX-KRWDZBQOSA-N 479.939 5.424 0 50 JKAA Cn1cc(/C=C(\CC(=O)O)c2nc3cc(Br)ccc3s2)c(-c2cccc(F)c2)n1 2325876526 YINKTFXGOSDWQX-NTUHNPAUSA-N 472.339 5.614 0 50 JKAA CC(=O)c1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 638555 LAKXDAIZHJDQOL-UHFFFAOYSA-N 491.396 5.026 0 50 JKAA Cc1sc(NC(=O)CCCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nc1-c1ccccc1 695652 HNMFJBAMFPTFGA-UHFFFAOYSA-N 476.627 6.298 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3C)ccc2Cl)cc1C 1062206 VMTUUZHMTBREFE-UHFFFAOYSA-N 463.386 5.972 0 50 JKAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2Cl)c1 1066358 NPKBKRGEJCNASL-UHFFFAOYSA-N 497.060 5.853 0 50 JKAA O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 1234947 SNUJNWNUJQTMPJ-UHFFFAOYSA-N 450.494 5.408 0 50 JKAA O=C(Nc1ccccc1Cl)Oc1c(Br)cc(Br)cc1Br 2161694 FJVUJKKODNPOCR-UHFFFAOYSA-N 484.369 6.238 0 50 JKAA CCOC(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)n2cnc(-c3cccs3)cc12 2529479 NGAJHQMPEHNJAX-UHFFFAOYSA-N 459.449 5.511 0 50 JKAA CC1=Nn2c(nnc2C(F)F)S/C1=C/c1ccc(COc2cccc(Br)c2)o1 2774842 WJOXFCDEHNRYID-OVCLIPMQSA-N 467.295 5.521 0 50 JKAA CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Br)cc3)o1)Nc1ccccc1-2 2906137 RJCZZYFCRZUMCJ-HXUWFJFHSA-N 481.375 6.176 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1cc(Br)ccc1OC)Nc1ccccc1-2 2916814 GXIWPPVPPFRGCF-LJQANCHMSA-N 473.396 5.705 0 50 JKAA COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2OC)CCCCC3)cc1 2967853 NYWSTHYEGREWPI-UHFFFAOYSA-N 464.587 5.468 0 50 JKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@H](C)C3)cc1 2974873 IVXUPQRCFQTNOB-HNNXBMFYSA-N 452.551 5.915 0 50 JKAA C[C@H](C(=O)N1c2ccccc2[C@@](C)(c2ccc(Cl)cc2)CC1(C)C)N1C(=O)c2ccccc2C1=O 2981042 UTUZBLOUTPNCCF-LDLUVENISA-N 486.999 5.846 0 50 JKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cc(Br)ccc1Cl 3002455 OBDRLUTWXQUDJW-UHFFFAOYSA-N 459.752 6.337 0 50 JKAA O=C(NC[C@@H]1CCCO1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 8779057 IPHIHWUIVUUFCC-FDJRJZQMSA-N 476.960 5.198 0 50 JKAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=S)N1c1cccc2ccccc12 9972560 RJIZRAYJWIAGAZ-VPUSJEBWSA-N 477.564 6.108 0 50 JKAA COc1ccccc1N[C@H](NC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 11027023 CAVYSPUIATUHGM-XXLQHYSLSA-N 460.616 5.511 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 12218269 PZWMUWQXIQDXJM-XMMPIXPASA-N 473.580 6.015 0 50 JKAA Cc1cccc(-c2cccc(C(=O)NC[C@@H]3CCC4(CCN(Cc5ccccc5)CC4)O3)c2)c1 14879032 AUFUVIJQBADBAB-NDEPHWFRSA-N 454.614 5.606 0 50 JKAA COc1cccc(C(=O)N(Cc2cc3cccc(C)c3nc2-c2cccc(Cl)c2)C2CC2)c1OC 14958684 OTGVCHOUFNQVML-UHFFFAOYSA-N 486.999 6.686 0 50 JKAA Cc1ccc2nc(CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C)[nH]c2c1 118915778 YBTASYSZWGVCAL-MGNHSKJGSA-N 478.721 6.431 0 50 JKAA COCc1c(C(=O)N2CCCC[C@H]2c2cccnc2)c(=O)cc(C)n1Cc1cccc2ccccc12 299768216 IKTLSGLPPPGCCM-SANMLTNESA-N 481.596 5.267 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3cnn(-c4ccc(Cl)nn4)c3C(F)(F)F)cn2)cc1 916389382 UQRUZGCISXWJJW-UHFFFAOYSA-N 474.830 5.083 0 50 JKAA COc1ccc(C(=O)Nc2sc(NC(=O)[C@@H]3C[C@@H]3c3cccs3)nc2-c2ccccc2)cc1 1857799523 IJSUUCMKXUJDDG-RBUKOAKNSA-N 475.595 5.875 0 50 JKAA CSc1cccc([C@H](OC(=O)c2ccc3nc(C4CC4)[nH]c3c2)c2cccc(Br)c2)c1 2325877107 JKVHSBLABRMRQU-HSZRJFAPSA-N 493.426 6.871 0 50 JKAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1Br 817525 FHRMWIMRBPUDLV-UHFFFAOYSA-N 473.754 6.006 0 50 JKAA COC(=O)c1sccc1NC(=O)c1cc(-c2ccccn2)nc2ccc(Br)cc12 1068321 QFBPSUKOUWJOAZ-UHFFFAOYSA-N 468.332 5.160 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 1141537 VVRGFJVVYWQXCS-UHFFFAOYSA-N 491.012 6.226 0 50 JKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c(Cl)c1 2211641 QMDADHIEEDPLEI-UHFFFAOYSA-N 488.712 6.314 0 50 JKAA Cc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3sc4c(c3c2=O)CCCC4)cc1 2508610 IUOUHNIQEXTVJJ-UHFFFAOYSA-N 486.584 6.946 0 50 JKAA Cc1ccc(-n2c(S)nnc2-c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)F)c(C)c1 2791093 LJXGBAVMQFCCRK-MJGOQNOKSA-N 452.534 5.399 0 50 JKAA COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 2859702 AVEMMRGPVOPSNX-QFIPXVFZSA-N 494.330 5.632 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)c3cc(Br)ccc3n2)o1 2867627 LEPSWSRPDWYIIZ-UHFFFAOYSA-N 494.364 5.667 0 50 JKAA O=C(NC(=S)Nc1ccc(Br)cc1Cl)C(c1ccccc1)c1ccccc1 2880731 IHDZZOKSIOGXLA-UHFFFAOYSA-N 459.796 5.748 0 50 JKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1Br 2984669 OMXHIYCXLMXAGJ-UHFFFAOYSA-N 451.320 6.217 0 50 JKAA COc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(S(=O)(=O)c1cccc3ccccc13)C2 11788483 KILXTRYLKAKMIW-UHFFFAOYSA-N 480.973 5.147 0 50 JKAA COCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)c1cncs1 11909997 QWXIUTWFJIBREM-UHFFFAOYSA-N 481.961 5.029 0 50 JKAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCc1nc(-c2ccccc2NC(=O)C2CCC2)oc1C 12055037 KAFANBTTWWTDII-KRWDZBQOSA-N 481.980 5.434 0 50 JKAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 19800009 NAAWAEIMVWLTIC-CYBMUJFWSA-N 475.667 5.128 0 50 JKAA Cc1nn(C)c(Cl)c1CN1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccoc2C)CC1 20272003 LZSFZXDDYCPIBU-DEOSSOPVSA-N 487.019 5.018 0 50 JKAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1)[C@H]1CCCN1C(=O)OCc1ccccc1 22204216 YYOUDKKACHXGFL-HSZRJFAPSA-N 485.492 5.292 0 50 JKAA O=C(NCc1ccccc1)/C(=C/c1ccc(-c2ccccc2Cl)o1)NC(=O)c1ccccc1 26964509 HTERETPSDJMNCA-ULJHMMPZSA-N 456.929 5.687 0 50 JKAA CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1 72316693 OBGKRTYDTRUMGO-RFNYNIMXSA-N 455.646 6.211 0 50 JKAA in-vitro Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OCc4ccccc4)cc3)C2=O)cc1 137877050 PQWOEEQMSCRUAP-YTCPBCGMSA-N 490.559 5.625 0 50 JKAA CCOc1ccc(NC(=O)COc2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)c2ccccc2)cc1 226074959 KNQFKPQFZAUXEB-UHFFFAOYSA-N 470.569 5.945 0 50 JKAA CCn1cc(Br)c(C(=O)OC[C@@]23CO[C@@H]4c5ccccc5O[C@](C)(C[C@@H]2C)[C@H]4[C@H]3C)n1 239231161 VBAFVMCTAYYKPV-MLGGYGHPSA-N 489.410 5.023 0 50 JKAA Cc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(C)cc2C)cc1 242592355 OQOCGGKOUPOCOJ-DXBVXKBHSA-N 457.599 5.411 0 50 JKAA COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)N3CCCC[C@H]3c3cccnc3)c2N1 244659463 HDENPXMMFKPITC-ONTIZHBOSA-N 485.510 5.314 0 50 JKAA CO[C@@H]1C[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@@H]2[C@]2(C)CC(C)(C)[C@@H]3C(C)(C)[C@@]132 257350678 ZGVKDKWTAFHTSH-BCPIBUEXSA-N 456.799 9.005 0 50 JKAA C/C(=C/C=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 409414457 WIDIORLKUZCAMX-XKGFHRKSSA-N 492.747 9.005 0 50 JKAA COc1ccc2c(c1)C(OC(=O)OC(C)(C)C)=C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2 1772718258 URKLBBNCRHOOQL-UHFFFAOYSA-N 477.554 6.044 0 50 JKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)Cc2ccc(Cl)cc2)cc1Br 1775975562 DFABFRWWGOVEEJ-UHFFFAOYSA-N 498.760 6.270 0 50 JKAA COc1ccc(C[C@@H]2CCN2C(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)cc1 1776002991 PFVQXPCOPGZHCH-SFHVURJKSA-N 451.979 5.515 0 50 JKAA CC1(C)CN(c2ccnc(C(F)(F)F)n2)CC[C@@H]1NC(=O)C[C@@H]1CCC[C@H]2CCCC[C@@H]12 1875337785 FUBJZSZHDONIRD-HCXYKTFWSA-N 452.565 5.213 0 50 JKAA Fc1cccc(Cc2nc(-c3ccc(Br)c(C(F)(F)F)n3)n(C3CCCC3)n2)c1 1875348590 WEYUZNYBSQURQE-UHFFFAOYSA-N 469.280 5.966 0 50 JKAA C[C@@H](Sc1nccn1C)c1cccc(NC(=O)Nc2cccc(COc3cccc(F)c3)c2)c1 2325878561 UNYFJLJCVAGJPU-GOSISDBHSA-N 476.577 6.636 0 50 JKAA COc1ccccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1 623022 VLOAEVTUNNZMHZ-UHFFFAOYSA-N 495.402 5.436 0 50 JKAA Cc1cc(C)c(NC(=O)c2cc(NC(=O)c3ccccc3)cc(NC(=O)c3ccccc3)c2)c(C)c1 716334 LBLRQSOZIBXHHI-UHFFFAOYSA-N 477.564 6.369 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc2c1CCCC2 722361 ZXYNXMIJPIKMID-UHFFFAOYSA-N 464.587 5.468 0 50 JKAA Nc1ccc2[nH]c(SCc3nc4ccccc4c(=O)n3-c3cccc(C(F)(F)F)c3)nc2c1 759039 AYAUKEHRHLIRRY-UHFFFAOYSA-N 467.476 5.155 0 50 JKAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)C4CCCCC4)c(Cl)c3N2)cc1 867076 OKHKNGGSFSFKTM-DLBZAZTESA-N 454.924 5.910 0 50 JKAA COc1cc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc(OC)c1OC 881734 JHIZTTJXAIZSBW-UHFFFAOYSA-N 491.569 5.264 0 50 JKAA CCOc1cc(C(=O)Oc2ccc(C(=O)Nc3ccc(C)cc3)cc2)cc(OCC)c1OCC 957946 STMQTRAKZNBAJS-UHFFFAOYSA-N 463.530 5.663 0 50 JKAA CC[C@H](C(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21)N1C(=O)c2ccccc2C1=O 1148232 RDPAQVNSNBMAKY-QGZVFWFLSA-N 482.483 5.910 0 50 JKAA biogenic O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1cccc(Br)c1 1169871 GOYCCCPQAKBCQC-UHFFFAOYSA-N 470.323 5.523 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3n2)cc1OC 1216711 NGAQRJZFKAOAAZ-UHFFFAOYSA-N 476.842 5.338 0 50 JKAA COC(=O)c1c(N[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2058165 XCDYQDAYVWJNEZ-IBGZPJMESA-N 475.825 5.260 0 50 JKAA CCCCc1ccc(-n2nc3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3n2)cc1 2314637 LJHXUWLHCUCRMJ-UHFFFAOYSA-N 460.534 5.041 0 50 JKAA CCOC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc(C(=O)N(C)C)c1C 2759586 VLEWESZJIXKPEO-UHFFFAOYSA-N 485.414 5.709 0 50 JKAA CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cc2cccc(OC)c2oc1=O 2768360 ADYLUJUAFWCHMW-UHFFFAOYSA-N 483.929 5.613 0 50 JKAA Cc1ccc2oc(-c3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3Cl)nc2c1 2969153 SHBAKALWSMTCPX-UHFFFAOYSA-N 453.350 7.577 0 50 JKAA CC1(C)Cc2c(ccc3ccccc23)/C(=C2\N=C3c4ccc5ccccc5c4CC(C)(C)N3C2=O)N1 6241323 WQXRIWVFWKGMEC-BYYHNAKLSA-N 471.604 6.210 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC)cc2)cc1 7060062 WSEMHUIXRFOPRO-UPVQGACJSA-N 465.347 5.709 0 50 JKAA O=C(Nc1scc(-c2cccs2)c1C(=O)O)c1ccccc1I 8387399 YRMQFOZSJQOIHW-UHFFFAOYSA-N 455.298 5.032 0 50 JKAA CCC(=O)N1c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2[C@@H](C)CC1(C)C 8397725 RBUJVYBDCNGSGA-VWLOTQADSA-N 473.660 8.098 0 50 JKAA CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cccc(OCc2ccccc2)c1 8606542 JNOZQUWFEDGAAM-LJAQVGFWSA-N 497.595 5.722 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccoc1C 9827229 IUHGXKJUAVQRGF-UHFFFAOYSA-N 489.626 6.182 0 50 JKAA COc1ccccc1-c1nc2cc(F)ccc2cc1CN(C[C@H]1CCCO1)C(=O)Cc1ccsc1 11912815 JHSUWRLIKXAROC-HSZRJFAPSA-N 490.600 5.861 0 50 JKAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCc1ccc(C(F)(F)F)cc1 11966720 CLYVSECNZQDODK-RUZDIDTESA-N 454.492 5.147 0 50 JKAA CN(Cc1nn(C)c(Cl)c1Cl)C(=O)c1cc2nccc(-c3cc(Cl)cc(Cl)c3)n2n1 13644642 OFOKEIGZQDSNOK-UHFFFAOYSA-N 484.174 5.016 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(SC)cc2)cc1 14166271 DIHNCOKLPOOURW-UHFFFAOYSA-N 484.643 5.258 0 50 JKAA O=C(c1cccc(-c2ccc(F)cc2)c1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 14973304 FHIQIXCTQBDQRU-XMMPIXPASA-N 496.582 6.146 0 50 JKAA CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cccc23)s1 20191776 ACDGRGGUPLUFRG-UHFFFAOYSA-N 464.974 6.526 0 50 JKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2cn(C)c4ccccc24)C3)cc1OC 55119805 AATXCVSIZCKHAY-UHFFFAOYSA-N 458.558 5.266 0 50 JKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 55529240 YNDPDDFRCKOOKO-UHFFFAOYSA-N 451.570 5.423 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(c2ccc(-c3ccccc3)nn2)C1 76915988 NTGIMVVNNKBOCI-GOSISDBHSA-N 450.970 5.441 0 50 JKAA C[C@H](c1nnc(SCC(=O)N2CCC[C@@H]3CCCC[C@H]32)n1-c1ccc(F)cc1)N1CCCCC1 229989869 SWDRYKIBCUYQLM-ZRCGQRJVSA-N 485.673 5.227 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3ccccc3)cc2)cc1 239339260 LXHDPPNMKLUASD-JDXGNMNLSA-N 462.549 6.517 0 50 JKAA CCCSC1=NC2(CCN(C(=O)Nc3cc(Cl)ccc3C)CC2)N=C1c1ccccc1 263618270 SAGHRJGLTWFDNO-UHFFFAOYSA-N 455.027 6.017 0 50 JKAA C[C@H](CCC(=O)NC[C@@H]1C[C@H]2C=C[C@H]1C2)[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 334162224 QEOLYXWMRHYDGQ-PFUZHFEASA-N 497.764 5.722 0 50 JKAA Cc1nc(NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)sc1-c1nc(-c2cccs2)no1 1775976032 NUOZNCSQHXDTEU-JOYOIKCWSA-N 455.392 5.760 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)Nc2nncs2)cc1C 1857799277 UVBWSXHMGVHVOY-UXHICEINSA-N 459.575 5.230 0 50 JKAA CCOc1cc(/C=C2/N=C(c3cccs3)OC2=O)ccc1OCc1c(F)cccc1Cl 1875253553 SICMAJUWXZIWSW-WOJGMQOQSA-N 457.910 5.863 0 50 JKAA CC(C)(NC(=O)NCc1ccccc1)c1cccc(C(C)(C)NC(=O)NCc2ccccc2)c1 627074 WCUIQYDOLHNQHF-UHFFFAOYSA-N 458.606 5.156 0 50 JKAA O=C(CSc1nc2ccccc2s1)OCC(=O)N1c2ccccc2Sc2ccccc21 855554 XTXKQTNJPYTNRL-UHFFFAOYSA-N 464.593 5.761 0 50 JKAA COc1ccc(-c2csc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)n2)cc1 894531 DQOYCKHFHYPJAC-OVKIHRCZSA-N 464.546 5.215 0 50 JKAA COc1cc2c(cc1NC(=O)c1cc3n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N3)oc1ccccc12 918739 BCKNZUJAIUEAMY-OPAMFIHVSA-N 496.445 6.297 0 50 JKAA O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1F 980615 PWKHNTRDACMFGA-UHFFFAOYSA-N 492.553 5.262 0 50 JKAA aggregator COc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cc(OC)c1OC 1069221 XSLGWYYZZSEJMJ-UHFFFAOYSA-N 480.524 5.341 0 50 JKAA CSc1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c1 1138043 GZSHSSMQMQBFDW-UHFFFAOYSA-N 481.426 5.549 0 50 JKAA Cc1ccccc1C(=O)NC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1 1429393 IVNDCGRVXIWRPU-UHFFFAOYSA-N 456.346 5.180 0 50 JKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 1517148 OBDBUWWTAIPCNM-UHFFFAOYSA-N 472.370 5.628 0 50 JKAA CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2)Oc2ccc(C(C)(C)C)cc2)cc1 1641202 LORSVOJSXMHDHF-UHFFFAOYSA-N 494.612 9.224 0 50 JKAA CC(C)CCSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 1836422 OUGLQQZWRYENOJ-NRFANRHFSA-N 466.691 6.547 0 50 JKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccc2c(c1)OCO2 1841203 MESVIWFOECQHOB-UHFFFAOYSA-N 467.597 5.443 0 50 JKAA COc1cc(OC)cc(C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)c1 1907460 CLHXBSGUEHQZQJ-UHFFFAOYSA-N 492.959 5.080 0 50 JKAA COc1ccc(CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CC(C)(C)OC4)cc1 2267242 PVLJYJZIMXJRJE-UHFFFAOYSA-N 478.639 5.659 0 50 JKAA O=C(CSc1nccc(-c2ccc(Cl)cc2)n1)Nc1ccc(OC(F)F)c(Cl)c1 2806420 BJSMJOLIOVVFMY-UHFFFAOYSA-N 456.301 5.783 0 50 JKAA CCOc1ccc(-c2nc(N(C(=O)Cc3ccccc3)c3ccccc3OC)sc2C)cc1 2838823 ZJHSIFUICDMZEF-UHFFFAOYSA-N 458.583 6.433 0 50 JKAA CCCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2862071 LRBKYCZNVKXQDL-MHZLTWQESA-N 497.547 5.673 0 50 JKAA CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 2999501 IMRPFCCXVHTCRP-NRFANRHFSA-N 483.948 5.326 0 50 JKAA O=C(c1ccc(Cl)cc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1nc2ccccc2[nH]1 3832743 YLTJKQGLEDYUMV-NRFANRHFSA-N 479.765 5.970 0 50 JKAA Cc1cc(=O)c(C(=O)NC[C@H]2CCCO2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 11910976 OLKORPCFGCJTSK-DYESRHJHSA-N 487.046 5.159 0 50 JKAA CCCn1ncc(CN2CCC(Cc3cccc(C(F)(F)F)c3)(C(=O)OCC)CC2)c1C 12456630 VCZIPGYVQPBLDN-UHFFFAOYSA-N 451.533 5.008 0 50 JKAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCC(C)(C)C)cnc2n1CCCc1ccccc1 14531737 NKBWZOHIMRDSDK-JOCHJYFZSA-N 492.620 5.031 0 50 JKAA Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCCO4)c2)OCCN(C(=O)Cc2ccc(F)cc2)C3)s1 15072815 NAPJBIFFHZILBK-DEOSSOPVSA-N 495.616 5.774 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@@H]4CCCN5CCCC[C@@H]45)c3n2)cc1 15319744 CEBFMSUINKFTEF-RXVVDRJESA-N 472.511 5.145 0 50 JKAA O=C(CCc1ccccc1)NC1CCC(CC2CCC(NC(=O)CCc3ccccc3)CC2)CC1 16225990 ZRVNWYGXJJYXQT-UHFFFAOYSA-N 474.689 5.992 0 50 JKAA COc1ccc(-c2csc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)n2)cc1OC 16361658 UJGDQXFSGSRNMR-UHFFFAOYSA-N 471.648 5.247 0 50 JKAA Cc1ccc(OCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCCCCCCC3)c(C)c1 20357055 ZHSPYZGMRMMONH-UHFFFAOYSA-N 485.690 7.167 0 50 JKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc4ccccc34)nc21 20615154 PDYCPUIUSNBWFR-UHFFFAOYSA-N 461.493 6.210 0 50 JKAA CCCc1ccc([C@]23C(=O)c4ccccc4[C@]2(OC(C)=O)Oc2c3cc(O)c3ccccc23)cc1 22781030 XNCOHYVDLPUWMN-KYJUHHDHSA-N 464.517 5.789 0 50 JKAA Fc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1Br 25782661 SMYLXULKWYPZJS-IFMALSPDSA-N 457.730 6.484 0 50 JKAA O=C(NC1CCC(CC2CCC(NC(=O)c3cccc(F)c3)CC2)CC1)c1cccc(F)c1 51498332 DGVRARDUNULPDK-UHFFFAOYSA-N 454.561 5.632 0 50 JKAA CCOC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118916607 VARVSEQINPNKDM-UOQJMCGXSA-N 458.727 8.570 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1 229982023 DRCQQQVMZQACSR-BHDDXSALSA-N 453.325 5.353 0 50 JKAA O=C(CSc1nncn1-c1ccccc1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 253392147 KOBJIHAOPPHXJK-XMCPKVRDSA-N 485.569 5.369 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc2ncccc2c1)CC(=O)O3 254845287 ANCJBVFGWXAAGZ-MBSDFSHPSA-N 499.563 5.863 0 50 JKAA biogenic CC(C)(C)c1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc(C(C)(C)C)c1O 263587016 BCHXHXCBXVUXJY-JOCHJYFZSA-N 480.652 7.464 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)Nc2ccc(C)cc2)cc1F 1775974628 YFCYKNHHDKTWDB-GOTSBHOMSA-N 455.533 6.128 0 50 JKAA CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc3ccccc3c2)on1)c1ccc(C(C)(C)C)cc1 1775975805 LLFUMFRTQUBBGB-MHZLTWQESA-N 469.629 6.605 0 50 JKAA O=C(N1C[C@H](C(F)(F)F)[C@@H](C(F)(F)F)C1)[C@]1(Cc2ccccc2)CCc2ccccc2C1 1875343330 XOIMQJXLODQPFF-ONTIZHBOSA-N 455.442 5.604 0 50 JKAA COc1ccc(Cn2nc(-c3ccc(C)c(F)c3)nc2CCc2ncc(-c3ccccc3)o2)c(OC)c1 1875346823 CGURRGFYXMZAIU-UHFFFAOYSA-N 498.558 5.898 0 50 JKAA COc1ccc(Cc2nc(-c3ccc(F)c(C(F)F)n3)n(-c3cc(C)ccc3C)n2)cc1F 1875348743 AWOLEJYQSZVVQR-UHFFFAOYSA-N 456.443 5.761 0 50 JKAA COC(=O)[C@@H](Cc1ccc(Cl)nc1)NC(=O)Cc1sc(-c2ccccc2)nc1-c1cccs1 2325861746 ZIMJMCDBRINAHP-QGZVFWFLSA-N 498.029 5.030 0 50 JKAA Cc1ccc(Oc2ccc(N3C(=O)c4ccc(Oc5cccc(N)c5)cc4C3=O)cc2)cc1C 827840 ZJAUMALJODWLOY-UHFFFAOYSA-N 450.494 6.271 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)c1 977646 CESMTWYBBREVKO-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2)sc(C)c1-c1ccc(OC)c(OC)c1 1118629 NFZBQBKKNBRFPG-OAHLLOKOSA-N 469.559 5.323 0 50 JKAA O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCC2)c1sc2ccccc2c1Cl 1131567 RPWZWFGGHHVWQR-LBPRGKRZSA-N 461.008 5.266 0 50 JKAA O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1 1153810 VKZKOVYPILDMEB-UHFFFAOYSA-N 474.563 5.123 0 50 JKAA aggregator O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 1198015 TUEDZXIDJKFCPO-UHFFFAOYSA-N 495.398 5.436 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1 2052332 JPOCTGCIKLLOGW-UHFFFAOYSA-N 488.778 5.250 0 50 JKAA CCCc1ccc(-c2csc(NC(=O)[C@@]3(C)CC3(Cl)Cl)c2C(=O)OC(C)C)cc1 2105323 MEHYAGKOTNFTIS-OAQYLSRUSA-N 454.419 6.455 0 50 JKAA O=C(N[C@@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 2134470 RIMHYZOQPAQEJP-QZTJIDSGSA-N 460.188 5.771 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3cc2OC)cc1OC 2210419 VHDPDUJPLTZQDF-UHFFFAOYSA-N 465.575 5.113 0 50 JKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1cc2ccccc2o1 2316782 IIULJGVBSVXWFV-UHFFFAOYSA-N 463.971 6.490 0 50 JKAA CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)cc1 2442660 NVVSRHPGAUPFOJ-UHFFFAOYSA-N 471.630 5.820 0 50 JKAA CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(Cl)cnn4C)cc3n2)cc1 2808747 YCPXBJJXLNMUQU-UHFFFAOYSA-N 490.917 5.198 0 50 JKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc5ccccc45)c3)nc2c1 2810531 LZBQHHXUIYJPMC-UHFFFAOYSA-N 471.969 6.737 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1OC 2819006 VCOGKUPIALWAMQ-UHFFFAOYSA-N 461.587 5.618 0 50 JKAA CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@H](CO)NC(=O)c1ccccc1Cl 2871879 ZIABLYABNUWXOZ-KRWDZBQOSA-N 485.824 5.014 0 50 JKAA Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Nc1ccc(Br)cc1F 2922411 ZQGCBPSRBIJTLX-UHFFFAOYSA-N 469.741 7.018 0 50 JKAA Cc1cc2nc(-c3cccc(NC(=O)c4cc(Br)ccc4Cl)c3C)oc2cc1C 2984339 MLNGONPKPWSGRX-UHFFFAOYSA-N 469.766 7.088 0 50 JKAA CSc1cccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 3463298 NGMVMJSFLRIVRM-UHFFFAOYSA-N 475.035 5.200 0 50 JKAA COc1ccccc1N[C@H](NC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl 11027020 CAVYSPUIATUHGM-ZDBHGNHJSA-N 460.616 5.511 0 50 JKAA Cc1nc(N2CCC(C(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)CC2)nc2ccc(C(C)C)cc12 11789822 ZBKMIXZYHAIKPG-QHCPKHFHSA-N 496.659 5.561 0 50 JKAA O=C(c1ccco1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2cccnc2)CC1 11790942 GIXMWIAWHQRVPQ-LJAQVGFWSA-N 494.639 5.593 0 50 JKAA CSc1ccc(C(=O)N2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)C3CC3)CC2)cc1 12185601 ZOVSVTPUHMTOLA-XMMPIXPASA-N 472.601 5.019 0 50 JKAA O=C(c1cc(-c2ccccc2)n[nH]1)N(Cc1ccc(OCc2cccc(F)c2)cc1)Cc1ccccn1 12217928 NRQKZALMGKOCNQ-UHFFFAOYSA-N 492.554 6.032 0 50 JKAA CO[C@@H](C(=O)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1)c1ccccc1 12245348 GZCBVAZUZZBJRY-RPLLCQBOSA-N 464.569 5.299 0 50 JKAA CC(C)=CCC[C@H](C)CN1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 14539671 BUYORUMNKVKTKT-VWLOTQADSA-N 488.676 5.306 0 50 JKAA COc1ccc(C[C@@]2(CCC(=O)N[C@@H]3CCCc4ccccc43)CCC(=O)N2)c2ccccc12 14991502 FZERBDLGLNTWAO-VAVYLYDRSA-N 456.586 5.014 0 50 JKAA COc1cccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1OC 15005278 WPUXCQCEBSPTQS-RUZDIDTESA-N 496.648 5.500 0 50 JKAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1cccc(I)c1 16347630 VSKNSGJIUXALDH-UHFFFAOYSA-N 453.283 5.395 0 50 JKAA COc1ccccc1-c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1 16392147 JIIAQVQAAYVXCV-UHFFFAOYSA-N 457.961 5.526 0 50 JKAA CC(C)C[C@H](C(=O)N[C@@H](C)c1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18143962 UDWRLQOCTHAZNN-NZXHJAIGSA-N 492.619 5.171 0 50 JKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 25783251 VCDPHDTVUJXJME-IFMALSPDSA-N 482.169 7.682 0 50 JKAA O=C(CSC(=S)N1CCCC1)N1N=C(c2cccs2)C[C@@H]1c1ccc(Cl)cc1 33814626 AGWRAKVORWZXFU-QGZVFWFLSA-N 450.054 5.193 0 50 JKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 55529200 VBONSAPGYRDEOF-UHFFFAOYSA-N 454.401 5.497 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1 165677238 RBGSEQTVCUGZGY-BXSHPKLPSA-N 470.956 5.522 0 50 JKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 226630394 SQOQKSNNDLOWJL-JJUMQRNRSA-N 475.544 5.456 0 50 JKAA C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@@H]12 239433460 XSRKXFIVPIRANC-JRLVAEJTSA-N 479.532 5.095 0 50 JKAA CCCCN1C(=O)CC[C@H](C(=O)N[C@H]2CCSc3ccccc32)[C@H]1c1ccc(OC)cc1 241139418 JQRIEIGPRHQBJI-WRALFONMSA-N 452.620 5.128 0 50 JKAA CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1CO[C@H]([C@H](C)C(=O)O)C[C@H]1C 245253774 PFAGZEWYROFOAJ-AOOWRNIOSA-N 465.634 6.070 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)/C(=C\c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]12C 257350051 UIVIBLUYNMJHEU-OXLNWQTPSA-N 476.789 9.162 0 50 JKAA CCCC[Sn](/C=C/C=C\P(=O)(OC)OC)(CCCC)CCCC 1501069338 ZRVREUAZRONXMR-JQCWMAGNSA-N 451.176 6.931 0 50 JKAA O=C(NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1cc2c(Cl)cccc2s1 1775971809 NJUFELKBADKCSX-LJQANCHMSA-N 460.986 5.724 0 50 JKAA O=C(COC(=O)[C@H](Cc1ccccc1)Cc1ccc(Cl)cc1)NCc1ccccc1C(F)(F)F 1875346359 AWGAUKVXWNNBEN-OAQYLSRUSA-N 489.921 5.620 0 50 JKAA CCOCCn1nc(-c2ccc(CC)cc2)nc1C[C@@H]1CCN(C(=O)OC(C)(C)C)c2ccccc21 1875348897 GNRTXDAZLWWAGT-QHCPKHFHSA-N 490.648 6.016 0 50 JKAA Clc1cc(Cl)c2c(c1)C=C(CNCCc1c[nH]c3cccc(Br)c13)CO2 2325789101 NWSULOWLDPGVDN-UHFFFAOYSA-N 452.179 5.845 0 50 JKAA COc1cc(COC(=O)c2csc(N(C)c3ccccc3)n2)cc(Br)c1OC 2325862147 KQXULUVFEBLZQZ-UHFFFAOYSA-N 463.353 5.048 0 50 JKAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=S)N1c1cccc2ccccc12 625218 JULXWANBQGKZAM-AHKZPQOWSA-N 494.019 6.622 0 50 JKAA Cc1sc2nc(C)n(NC(=O)c3ccc(COc4ccc(Cl)cc4Cl)o3)c(=O)c2c1C 654164 DKQFINLIJZWRNB-UHFFFAOYSA-N 478.357 5.246 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)C(c1ccccc1)c1ccccc1 724381 ZOFIRGNSSNILGJ-UHFFFAOYSA-N 464.550 5.535 0 50 JKAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)c(C)c1 1003643 BJSZUEQYVBOSEM-UHFFFAOYSA-N 473.392 5.427 0 50 JKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cncc(Br)c4)cc3)nc2c1 1154294 VPOMOVLHMYZAHY-UHFFFAOYSA-N 495.402 5.903 0 50 JKAA O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ncc(Cc2ccccc2Cl)s1 1248692 BJTVCQHTLJBWAM-ZDLGFXPLSA-N 469.975 5.062 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3sc4c(c3c2=O)CCCC4)cc1 1282605 JOLRUSDJLBBYLW-UHFFFAOYSA-N 495.601 5.205 0 50 JKAA COc1ccccc1-c1coc2cc(OCc3c(Cl)ccc(Cl)c3Cl)ccc2c1=O 1770202 AHISDZVBSDUXJX-UHFFFAOYSA-N 461.728 7.008 0 50 JKAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@H]1C[C@H]1c1ccc(C(C)(C)C)cc1 2103416 GIBGIQLCWOLRHU-VMPREFPWSA-N 493.651 7.380 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccn1 2415423 PFLJWPJKKMCTRX-UHFFFAOYSA-N 486.626 5.676 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 2682897 RNCHQAWWYPISEO-ZNFPLGDCSA-N 463.217 5.152 0 50 JKAA aggregator COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccccc5Br)o4)nc3c2c1C 2799895 CZWUZPZGCZHRFU-UHFFFAOYSA-N 499.346 5.036 0 50 JKAA CCOc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc(Br)c1OC(C)C 2861857 ISRZEOBLTJNHJI-IBGZPJMESA-N 454.364 6.262 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)cc1Cl 2985551 SRCQXKWFCZORSP-UHFFFAOYSA-N 495.169 5.124 0 50 JKAA O=C(CCCSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)c1ccc(F)cc1 9408834 HJQRESOUZNOTFS-UHFFFAOYSA-N 470.573 6.117 0 50 JKAA COc1cccc(CNc2ncnc3sc(C(=O)N4CCCC[C@H]4c4cccnc4)c(C)c23)c1 12130843 ABGQCSKLPJZKCY-NRFANRHFSA-N 473.602 5.383 0 50 JKAA Cc1ccccc1CSc1nnc(CN(C)Cc2cnn(C)c2C)n1-c1cccc(Cl)c1 12152884 HJHQDIAXPXXXFN-UHFFFAOYSA-N 467.042 5.195 0 50 JKAA O=C(c1ccc(F)cc1)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN12 13616683 VHDZUHKSFCQLCA-UWJYYQICSA-N 457.324 5.402 0 50 JKAA Cc1cc(C)cc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)CN(Cc3ccccc3)C2)c1 14743349 XWZSYXLYKBSSDR-URLMMPGGSA-N 495.667 5.185 0 50 JKAA COC[C@H]1CCCN(C2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)C1 14982134 CZYQNJHKAYSGHV-VWLOTQADSA-N 463.666 5.365 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3ncccc3c2)CC1 14997180 OYIQIBDTTASWNN-GDLZYMKVSA-N 485.603 5.871 0 50 JKAA O=C([C@H]1CCCO1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccsc2)C1 15000954 TXPCHGLCDTWBNY-JOCHJYFZSA-N 469.990 5.548 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 16275410 PWLLPWZHXYEJIE-UHFFFAOYSA-N 464.631 5.312 0 50 JKAA O[C@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1ccc(-c2ccccc2)cc1 19800804 LZLUCVFUWQMZJK-SANMLTNESA-N 462.411 5.766 0 50 JKAA O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@H](NCc1ccccc1C(F)(F)F)CC3 19812794 ZRORLUIXWPASGJ-GOSISDBHSA-N 469.532 5.172 0 50 JKAA O=C(NCCc1ccccc1)Nc1ccc(Cc2ccc(NC(=O)NCCc3ccccc3)cc2)cc1 19898276 SZBWTRIUVVAVET-UHFFFAOYSA-N 492.623 6.006 0 50 JKAA Cc1cc(C(=O)Nc2sc3c(c2C(=O)NC2CCCCC2)CC[C@@H](C(C)(C)C)C3)c(C)o1 20344830 NWLYGQAUGKCZSD-QGZVFWFLSA-N 456.652 6.424 0 50 JKAA Cc1ccc(C)c(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 20357242 SATJYHUUKSKLEY-UHFFFAOYSA-N 451.617 5.254 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)c(F)c2)o1 245228749 DYGNXPBPAAPWHZ-UGKGYDQZSA-N 459.290 6.125 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@H](c1ccccc1Br)c1cn(C(C)C)c3cccc(c13)N2 263586601 WBNPQKZMSFDKRU-OAQYLSRUSA-N 464.363 5.185 0 50 JKAA biogenic Cc1ccc([C@H]2SC[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1 725241122 YCXPLSPPFIZWFZ-LOSJGSFVSA-N 459.567 5.753 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)Nc2ccc(C)cc2)cc1F 1775974627 YFCYKNHHDKTWDB-DHIUTWEWSA-N 455.533 6.128 0 50 JKAA CCOC(=O)Nc1sc(NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)nc1-c1ccc(C)cc1 1775975826 LRBUQBUBGASVPX-ZFWWWQNUSA-N 468.406 6.217 0 50 JKAA Cc1ccc(-c2cc(C(=O)NCc3coc(-c4ccccc4)n3)c3cnn(C(C)C)c3n2)cc1 1776003960 FFWBAEVUJIWLDO-UHFFFAOYSA-N 451.530 5.573 0 50 JKAA O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)[C@@H]1C[C@H]1c1ccc(Cl)cc1 1857798786 AUJMQKRUYYDZOL-VQTJNVASSA-N 450.325 6.453 0 50 JKAA Cc1cccc(-n2cc(-c3ccc4c(c3)N(C(=O)OC(C)(C)C)CC4)nn2)c1Br 1875337041 PYVBWFICHAPHGX-UHFFFAOYSA-N 455.356 5.303 0 50 JKAA COc1ccccc1-c1ccc([C@H](C)N(C)C(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)cc1 1875352858 RUCGUYDXDGTGCK-IBGZPJMESA-N 462.553 6.085 0 50 JKAA CC(C)c1ccc(O[P@](=O)(Oc2cccc(C(C)C)c2)Oc2ccccc2C(C)C)cc1 2049178269 PTTBYWLTNOONCU-JGCGQSQUSA-N 452.531 8.702 0 50 JKAA Cc1ccc(N(C(=O)c2ccc(C)c(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)C2CCCCC2)nc1 2325723342 ADSATNBPEMOGQF-DHIUTWEWSA-N 459.590 5.358 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)[C@@H]3CC(=O)N(C4CCCCC4)C3)sc3c2CCCC3)cc1 2325827435 FZTIUGUMPSYEQU-QGZVFWFLSA-N 495.645 5.008 0 50 JKAA COc1ccc(NCc2nn3c4c(c(-c5ccc(Br)cc5)cn24)CCCC3)cc1 622965 RQGJQMVWCGZKKV-UHFFFAOYSA-N 451.368 5.522 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1Cl 904247 RNSVGRLDMGYRQI-UHFFFAOYSA-N 453.930 5.161 0 50 JKAA Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c2c1 1068219 WGHLGOBQGFSEBA-UHFFFAOYSA-N 453.876 6.421 0 50 JKAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(I)cc1)c1ccccc1 1078931 BCDQTRQQUXGENG-HNNXBMFYSA-N 470.310 5.035 0 50 JKAA CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 1128376 URECVAKCQOVBAK-MBSDFSHPSA-N 454.617 5.236 0 50 JKAA COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1ccc(F)cc1 1149187 ZZKISYDWFFCYSY-UCQKPKSFSA-N 465.502 5.663 0 50 JKAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccccc1F 1163753 VXNNVMCPYOPFSP-UHFFFAOYSA-N 481.376 5.005 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccco1 1190715 SGZDHJWMVNKAPW-UHFFFAOYSA-N 476.739 5.631 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3cc(OC)c(Cl)cc3OC)n2)cc1 1195011 PBOBJPLRBCKLNR-UHFFFAOYSA-N 482.027 5.255 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C)n2-c2ccc(Cl)cc2)cc1 1474766 YHCASBPPRSOGFA-UHFFFAOYSA-N 464.978 5.636 0 50 JKAA CCOC(=O)c1c(N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)sc2c1CCCC2 2069000 QYWSQWSMADOTIR-HXUWFJFHSA-N 489.852 5.650 0 50 JKAA Cc1c(Cc2ccccc2)sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1C(N)=O 2134680 SDHLCCPFDADHAZ-UHFFFAOYSA-N 477.413 5.851 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)CCC4)c3cc(Br)ccc3n2)c(C)c1 2764666 KJLJOHDEYXIHNN-UHFFFAOYSA-N 471.398 7.022 0 50 JKAA CN(c1ccc(C(=O)Nc2ccc(Br)cc2F)cc1)S(=O)(=O)c1ccc(Cl)cc1 2877122 ZYSOSAYTEAZKGJ-UHFFFAOYSA-N 497.773 5.319 0 50 JKAA O=C(Nc1cccc2ccccc12)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 2963139 OWYMFMYMBKJJMV-UHFFFAOYSA-N 456.370 6.040 0 50 JKAA CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 4261774 KXWDMNPRHKRGKB-DYQRUOQXSA-N 498.836 9.910 0 50 JKAA biogenic,in-vitro CCc1ccc(-c2cc(C(=O)NCc3ccccn3)c3cc(Br)ccc3n2)s1 6284287 AZKRTAXDZHZSSO-UHFFFAOYSA-N 452.377 5.613 0 50 JKAA COCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)n1 12184416 NPADXUAZFICWBU-UHFFFAOYSA-N 490.604 5.522 0 50 JKAA Ic1ccc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)s1 12376059 HOXJMDABIKJQIV-HSZRJFAPSA-N 495.385 6.786 0 50 JKAA COc1ccc(OC)c(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)c1 14995511 FNFGQWVIHIQTFQ-QHCPKHFHSA-N 494.661 5.219 0 50 JKAA CN(C)[C@@H](c1ccc(Cl)cc1)c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 15636806 OUWABLOVFHNQBS-NOYJIAFFSA-N 478.855 6.585 0 50 JKAA COc1ccc(OCC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3)s2)cc1 16293729 IONXJBIRPTVBBP-UHFFFAOYSA-N 463.584 5.524 0 50 JKAA Cc1cc(NC(=S)NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccco1 16361519 OZDCSFSSMDVPEP-ZDUSSCGKSA-N 492.384 5.428 0 50 JKAA O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1c2ccccc2c2ccccc21 19770617 ZKYOLXTWDQZHCY-MHZLTWQESA-N 475.636 5.563 0 50 JKAA Cc1ccc(N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c(C)c1 19912430 DWFNIMWRXJARJI-MRXNPFEDSA-N 497.591 5.446 0 50 JKAA CN(C)c1nc2cc(Cl)ccc2cc1CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccoc1 20997119 JHIXPUHSKFPJAT-UHFFFAOYSA-N 463.921 5.119 0 50 JKAA COc1ccc(CO[C@H]2C(=O)C(C)(C)C[C@H](Sc3ccccc3)/C=C3/CC[C@H]2C3(C)C)cc1 43763593 GLCIREMYCQQBIH-PEHOTQGYSA-N 464.671 7.103 0 50 JKAA CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 101629605 UTNRQULJHYCXQO-QKENHZOPSA-N 496.006 6.446 0 50 JKAA CCOc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=Nc3ccccc3S2)cc1 101766625 ULVMHXOPLCCPPB-QHCPKHFHSA-N 491.613 5.504 0 50 JKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 169683119 WXZKGKOOZBXROH-NOXHYTERSA-N 475.342 6.253 0 50 JKAA O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H](C(=O)NCCc2ccccc2)N2C=CC=C[C@H]12 245328549 UXDMYZYPIWJCGG-WXIAYYLYSA-N 483.011 5.418 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]12C 253614990 PUUPGXQPWDWTPH-BJGOBRDQSA-N 456.755 8.596 0 50 JKAA CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2CC[C@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]23C)O1 1848443712 RQBNSDSKUAGBOI-JQQLAIQJSA-N 460.743 6.741 0 50 JKAA CO[C@@H](c1nc([C@H]2CCCn3cc(C(F)(F)F)nc32)n(-c2cc(F)cc(Cl)c2)n1)C1CC1 1875348593 WIDGQHMYCMXLSS-DOTOQJQBSA-N 469.870 5.298 0 50 JKAA Cc1nc(-c2cccs2)c(CC(=O)N(Cc2ccoc2C(=O)O)[C@@H](C)c2ccccn2)s1 1875351477 XNXYLCDUZHBNSM-AWEZNQCLSA-N 467.572 5.199 0 50 JKAA COc1cc(OC)cc(-c2nnc(SCc3ccc(OCc4ccc(F)cc4)cc3)o2)c1 1875352993 SRHITHZURRUYAA-UHFFFAOYSA-N 452.507 5.764 0 50 JKAA Cc1cccc(F)c1C(=O)NC[C@H](NC(=O)c1c[nH]nc1C(C)C)c1ccc2ccccc2c1 1875360572 IWIYBHAZBJFZIO-QHCPKHFHSA-N 458.537 5.035 0 50 JKAA C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccnc2cc(Cl)ccc12)c1ccccc1 2325875189 JJMNHPNUMQVHOU-QGZVFWFLSA-N 487.943 5.175 0 50 JKAA O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 1057594 RSQTXOOIHYIUJO-UHFFFAOYSA-N 454.857 5.412 0 50 JKAA COc1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1OC 1068353 ZAALUNNKGLAMLO-UHFFFAOYSA-N 464.319 5.329 0 50 JKAA COc1ccc(NC(=S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1 1161103 XEPCJXPVABHNHC-UHFFFAOYSA-N 464.554 5.571 0 50 JKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 1167996 RJMAQPPEBHCTFZ-UHFFFAOYSA-N 482.911 5.577 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)sc(C)c1CC 2737236 HPMXEJFDDXZGJI-UHFFFAOYSA-N 485.030 6.978 0 50 JKAA C[C@@H](NC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3)c1ccccc1 2838859 BCJIXTNWKZNAOU-QGZVFWFLSA-N 481.687 5.812 0 50 JKAA Cc1c(Br)ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1C 2841180 PJWVOESWQOBJFZ-UHFFFAOYSA-N 465.804 5.246 0 50 JKAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1C 2847080 NTEXWXYRRURUSQ-UHFFFAOYSA-N 463.584 5.416 0 50 JKAA COc1ccc(NC(=O)c2ccccc2NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 2876909 SUBVIBKIGZIYKA-AREMUKBSSA-N 468.578 6.420 0 50 JKAA CCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1 2983801 VVQMHSVGPDIQOY-UHFFFAOYSA-N 479.989 6.372 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1Cl 2985614 IHBNULIBGWMVSV-UHFFFAOYSA-N 465.962 5.982 0 50 JKAA CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(C(=O)OCC)c1C 2996642 VKCKQXKQYZAUJR-UHFFFAOYSA-N 496.610 5.204 0 50 JKAA O=C(Cc1ccccc1)Oc1ccc(-c2cccc(-c3ccc(OC(=O)Cc4ccccc4)cc3)n2)cc1 4420746 UHFZXAVXRQHANQ-UHFFFAOYSA-N 499.566 6.712 0 50 JKAA O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(OCc2ccccc2)cc1 6457314 LKBKZRSMLZYNMN-UHFFFAOYSA-N 453.567 5.378 0 50 JKAA O=C(O)c1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc1 9601865 ZREPGLOJGAARBD-NRFANRHFSA-N 460.490 5.171 0 50 JKAA Fc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(C4CCCCC4)cc3)cs2)cc1 12374959 KKWVIUITTIUFMP-SANMLTNESA-N 487.669 8.414 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 12455100 GMJOJNVCUAEOCE-DEOSSOPVSA-N 494.632 5.254 0 50 JKAA O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 13961330 KYVMDFDQHBKQMR-UHFFFAOYSA-N 483.881 5.522 0 50 JKAA c1ccc(Cn2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3cccc4ncccc34)CC2)cc1 14979827 WFVVDDVKRBFZCZ-RUZDIDTESA-N 499.684 5.525 0 50 JKAA Cc1ccc([C@@H](C)CCN2CCC(O)(c3ccc4oc(C(=O)N5CCCCC5)cc4c3)CC2)o1 15006461 MSRYQVHYXZTMDA-FQEVSTJZSA-N 464.606 5.438 0 50 JKAA O=C(Nc1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1)c1ccco1 16399635 VETPBQNVZMFPDQ-UHFFFAOYSA-N 465.553 5.079 0 50 JKAA O=C(Nc1c(Cl)cccc1Cl)c1cc(Br)cc(Cc2ccccc2)c1O 19891652 DSENDMGYRCDDDL-UHFFFAOYSA-N 451.147 6.305 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1Cl 19893739 WMGIWPHIRUBBIR-UNMCSNQZSA-N 474.185 6.998 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3cc(Cl)ccc3n2)c(C)c1 20357085 YGSPFOGYQLFSKY-UHFFFAOYSA-N 455.989 6.134 0 50 JKAA Cc1c(CC(=O)NC[C@H]2CCCN3CCCC[C@@H]23)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 170613439 WPEHEVJHESFRGZ-AMGIVPHBSA-N 498.623 5.746 0 50 JKAA O=C(CN1CCCC[C@H]1c1nc(-c2ccccc2)no1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 229794070 CFOCZRPOFOJOPI-LEWJYISDSA-N 487.585 5.296 0 50 JKAA O[C@H](CN(Cc1ccccc1)[C@@H]1CCCC[C@H]1O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 239173861 OVNOSJCTSBMTDI-MWVDVNALSA-N 497.466 6.268 0 50 JKAA CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]6(C)CCC(=O)OC(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3 248340579 VAPKIVYIZQDLCT-LMQLJKFYSA-N 456.711 7.172 0 50 JKAA CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]3[C@H]4OC(=O)[C@]3(CCC4(C)C)CC[C@]21C 253388517 BVJDDPRBYGBPKD-SHPLCYOQSA-N 456.711 6.764 0 50 JKAA biogenic CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C)CCCC(C)C)[C@@]1(C)CC3 257350142 VARRUGKCHMYWET-ARLRMKFOSA-N 470.782 9.130 0 50 JKAA CC(C)CCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Cl)cc2)c1 334156998 DEQFJWBVUSTABV-UHFFFAOYSA-O 456.979 5.039 0 50 JKAA C[C@H](CCC(=O)NCCC1=CCCCC1)[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 334161985 LJUXDQVJXWJXEQ-QALWOPJBSA-N 499.780 6.400 0 50 JKAA CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CN6)[C@@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 1848443803 RRKWIQVQKFFJJW-LFUSXGEJSA-N 469.710 6.248 0 50 JKAA COc1cc(-c2nnc(NC(=O)[C@H]3C[C@@H]3c3cccs3)s2)ccc1OCc1ccccc1F 1857799129 OSWFTYHZWGCOML-IRXDYDNUSA-N 481.574 5.736 0 50 JKAA CCc1ccc(O[C@H](C)C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)cc1 1857799444 CPYGTVVNLBJOSW-LJQANCHMSA-N 490.003 5.847 0 50 JKAA C[C@@H](c1ccc(Cl)cc1)N1C[C@H](C(=O)N2Cc3cc(Cl)ccc3C[C@@H]2c2ccccc2)CC1=O 1875347881 YFDPEQRTCTWXDL-YPAAYVHUSA-N 493.434 6.229 0 50 JKAA Cc1nn(-c2ccccc2)cc1CNC(=O)Nc1ccc(Oc2ccc(F)c(Br)c2)cc1 1875353100 WMRNQQMQRIATHX-UHFFFAOYSA-N 495.352 6.196 0 50 JKAA CC(C)c1ccccc1-n1c(SC[C@H]2CCC[C@]3(CCOC3)O2)nc2ccccc2c1=O 2325867085 KHCHFENJJJMZAN-NIYFSFCBSA-N 450.604 5.329 0 50 JKAA CCCC(=O)Oc1c(Cl)cc(N(C(=O)CCC)S(=O)(=O)c2ccc(C)cc2)cc1Cl 822130 HFKQSTJNHWOACO-UHFFFAOYSA-N 472.390 5.529 0 50 JKAA CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 1104131 SOPIACXPCCWZSJ-YVLHZVERSA-N 466.328 5.232 0 50 JKAA COc1cc(Br)c(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 1104135 RTAXLVXLAMUBAH-PXNMLYILSA-N 454.729 5.361 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1)Nc1ccccc1F 1144810 WGKICGTYCLZBGX-UHFFFAOYSA-N 456.905 5.597 0 50 JKAA COc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1895944 XMKHWOMHQFFSLT-UHFFFAOYSA-N 498.479 7.840 0 50 JKAA c1ccc(-c2ccc(-c3csc4ncnc(NCCc5ccc6c(c5)OCCO6)c34)cc2)cc1 2083498 SLWHOEFBEIBXBE-UHFFFAOYSA-N 465.578 6.451 0 50 JKAA Cc1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)ccc1Br 2890641 VEAYUXCBNMNTQO-UHFFFAOYSA-N 473.392 5.427 0 50 JKAA O=C(Nc1ccc(-c2ccc(NC(=O)c3cccs3)c(Cl)c2)cc1Cl)c1cccs1 2906763 UBUFBKZKMWUFIY-UHFFFAOYSA-N 473.406 7.288 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2cc(C)cc(C)c2)cc1 2978893 OPHYGJPJNDHABG-UHFFFAOYSA-N 476.520 5.465 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccc(F)cc4)c3)C2=O)cc1C 6859011 OPCHCYBSPXLYFT-ZVHZXABRSA-N 490.556 5.697 0 50 JKAA Fc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2cccc(Br)c2)cc1 8914841 CPLSLZTVOXQSOP-DHIUTWEWSA-N 475.321 5.392 0 50 JKAA CC(C)Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2)cc1 9761215 ZKVPMVMWGVVFFU-XMMPIXPASA-N 461.631 7.565 0 50 JKAA Cc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(C(=O)c1ccc(F)cc1)C2 11981701 LJEOZVZWOMPCEM-HXUWFJFHSA-N 461.533 5.251 0 50 JKAA O=C(c1cncs1)N1CCOc2c(O)cc(-c3cccc4c3Oc3ccccc3S4)cc2C1 12004831 NYGVLMJENQFRRA-UHFFFAOYSA-N 474.563 5.807 0 50 JKAA COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4ccc5c(c4)c4ccccc4n5C)CC[C@@H]32)cc1 12034532 YZJMFPHUFIJCKR-KCWPFWIISA-N 495.623 5.036 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)CSc3ccccc3)CC2)N(C)C(=O)CC(C)C)c1 12163205 NISJTYYLXKZWEA-SANMLTNESA-N 482.690 5.142 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 12846119 PECBMXQRQCXEAQ-IAGOWNOFSA-N 473.257 6.242 0 50 JKAA Cn1nc(C2CC2)c2c(C(=O)Nc3cnn(Cc4c(Cl)cccc4Cl)c3)cc(C3CC3)nc21 13960935 ZXOBEOJCOHHEES-UHFFFAOYSA-N 481.387 5.527 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)cc1 19798845 RRRJQGQDKAZCPL-UHFFFAOYSA-N 470.381 6.225 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1OC 25577159 ZQQPYJRQGNQWRL-CUBQBAPOSA-N 470.956 6.753 0 50 JKAA CCCc1c(OCCCOc2ccc3sc(C(=O)OC)c(Cl)c3c2)ccc(C(C)=O)c1O 45068753 PGLOWFORFPWBKX-UHFFFAOYSA-N 476.978 6.050 0 50 JKAA COc1cc(CN2CCC(C(=O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)CC2)ccc1OCc1ccccc1 100818501 FJWUXXGCKBNBRW-NEEKEDPPSA-N 490.688 5.913 0 50 JKAA O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1Br 102174768 QWPBWDPNRXQNSM-XZOTUCIWSA-N 458.355 5.692 0 50 JKAA COc1cc(OC)cc([C@H]2CC(c3cccc(C)c3)=NN2C(=O)c2ccc(Br)o2)c1 225494462 LBKZNGQBTLCNOW-HXUWFJFHSA-N 469.335 5.359 0 50 JKAA O=C(CSc1nnc2ccccn12)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 253392646 OBVAJBMFLMIYJN-UEXOALRSSA-N 491.667 5.768 0 50 JKAA O=C1C[C@@H](c2cccc(Oc3ncccn3)c2)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253400881 FEOGYOHORVJBQE-NRFANRHFSA-N 480.451 5.622 0 50 JKAA CC(C)c1ccc2nc(-c3ccncc3)cc(C(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)c2c1 253413536 VAXLQYZJRKXOAC-NEKDWFFYSA-N 456.634 5.757 0 50 JKAA biogenic COc1ccc(OC)c(C(=O)NCc2ccc(CNC(=O)c3ccccc3-c3ccccc3)cc2F)c1 1875303783 MMVJYMBRKGPAQL-UHFFFAOYSA-N 498.554 5.370 0 50 JKAA CCc1cccc2c(C(=O)COC(=O)c3ccc4[nH]c(-c5ccc(Cl)cc5)nc4c3)c[nH]c12 2325853464 QGTASPJYGQIWKD-UHFFFAOYSA-N 457.917 5.967 0 50 JKAA C[C@H]1CN(C(=O)c2cc(C(F)F)cs2)CC[C@H]1N(C)C(=O)c1cc2ccc(Cl)cc2c(O)n1 2325876063 JRROMKXODPZLPI-KPZWWZAWSA-N 493.963 5.216 0 50 JKAA O[C@@H](Cn1cnc2ccccc21)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 663269 RCFLGPUVZMSYJZ-INIZCTEOSA-N 499.206 5.730 0 50 JKAA CCOC(=O)c1c(N[C@H](NC(=O)c2cccs2)C(Cl)(Cl)Cl)sc2c1CCCC2 911089 MSORQJJYSAPXDE-KRWDZBQOSA-N 481.854 5.403 0 50 JKAA CCOC(=O)c1c(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)sc(C)c1C 945346 NTYUSFDHFJNKEC-AWEZNQCLSA-N 472.510 5.002 0 50 JKAA aggregator COc1ccc(C)cc1NC(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 952128 ATKWSZXMSHHBOU-UHFFFAOYSA-N 459.329 5.580 0 50 JKAA COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)sc2c1CCCC2 1063628 PCKAVDWEWDCYHR-UHFFFAOYSA-N 498.626 5.083 0 50 JKAA CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1 1173169 LSYMXXBLTZFPAP-UHFFFAOYSA-N 476.520 5.663 0 50 JKAA Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)c1 1174451 PVZFTFYQVFFDQP-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA Cc1cccc(Oc2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@]4(C)C3=O)cc2)c1 1179856 JGDRRSGDMXZKMG-JNYLOVITSA-N 471.556 6.574 0 50 JKAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)OCC1c2ccccc2-c2ccccc21 2029490 AOIMIQLREGWNGI-UHFFFAOYSA-N 455.535 6.563 0 50 JKAA Clc1ccc(OCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1 2062060 SWWICUKWBVMEQB-UHFFFAOYSA-N 452.901 6.437 0 50 JKAA CC[C@H](NC(=O)c1cc(-c2cccc(OC)c2)nc2ccc(Br)cc12)c1ccccc1 2108400 KTIMWGJDSKITTA-QHCPKHFHSA-N 475.386 6.554 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2cncs2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 2626590 XOXZKZMPJRAJOT-UHFFFAOYSA-N 494.381 5.763 0 50 JKAA COc1ccccc1-c1cc(C(=O)Nc2nc(-c3ccc(C(C)C)cc3)c(C)s2)c2ccccc2n1 2738052 BOVXIHICLJXGOA-UHFFFAOYSA-N 493.632 7.718 0 50 JKAA Cc1sc(NC(=O)c2csc3ccccc23)c(C(N)=O)c1-c1ccc(Cl)cc1Cl 2769190 UJWPQPSQAQQLNR-UHFFFAOYSA-N 461.395 6.596 0 50 JKAA CCOc1cc(/C=C2/N=C(c3cccc(OC)c3)OC2=O)ccc1OCc1ccccc1Cl 2820767 OLARLNRNUSMJNY-LPYMAVHISA-N 463.917 5.671 0 50 JKAA CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(Br)cc1 2845889 VLJSOUFNTGAVIJ-UHFFFAOYSA-N 496.883 6.122 0 50 JKAA CCCCOc1ccc([C@@H]2C=C(Nc3ccc(CC)cc3)C(=O)N2c2ccc(CC)cc2)cc1 3668656 VTLOCMNTFPEVAP-LJAQVGFWSA-N 454.614 7.074 0 50 JKAA Cc1[nH]c2c(C(=O)N3CCC[C@@H](COc4cccc(CN(C)Cc5cnn(C)c5)c4)C3)cccc2c1C 11782369 HIPYRCXBVDVKCW-XMMPIXPASA-N 499.659 5.081 0 50 JKAA CC(=O)Nc1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1 12159334 QESWJDRQPUFJMW-MUUNZHRXSA-N 491.607 5.281 0 50 JKAA CCCc1ccc(C(=O)Nc2scc(-c3ccc(C4CCCCC4)cc3)c2C(=O)OC)cc1 20562470 AJVVFLNNHXYVLY-UHFFFAOYSA-N 461.627 7.454 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 43758020 YVXZAWFNDQLXBU-AJKDTOQDSA-N 492.788 9.333 0 50 JKAA Clc1ccc(-c2nc(N3N=C(c4ccccc4)C[C@H]3c3ccco3)nc3ccccc23)cc1 170614106 UMNAMTJGOWPFRZ-DEOSSOPVSA-N 450.929 6.899 0 50 JKAA COC(=O)c1nc(NC(=O)c2cc(C(C)C)nn2-c2ccccc2)sc1-c1ccccc1OC 170622258 IOXGLPKIBNRQCC-UHFFFAOYSA-N 476.558 5.167 0 50 JKAA COCc1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1-c1ccccc1 252488502 ITGBKLACFDGRCD-UHFFFAOYSA-N 462.269 5.991 0 50 JKAA CC1=CC[C@@H]2C(=O)N(c3ccc(-c4ccc(N5C(=O)[C@@H]6CC=C(C)C[C@H]6C5=O)cc4)cc3)C(=O)[C@@H]2C1 253387570 USXPKYNWACJRSN-XDZVQPMWSA-N 480.564 5.045 0 50 JKAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccccc3Cl)C2)cc1OC 253427457 MPHZPGJSHGSIIG-NRFANRHFSA-N 470.978 5.206 0 50 JKAA CSC(=S)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 254485689 LLUMICUMITWMTK-CMMXEVFZSA-N 476.836 9.061 0 50 JKAA CC(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCCC2)cc1 1775975737 KSWZLWYKFXVMCU-NDEPHWFRSA-N 467.613 6.575 0 50 JKAA CN(C)[C@@H]1CC[C@H](c2nc(-c3ccc(Cn4cnc5ccccc54)cc3)nn2[C@H]2CCSC2)C1 1875348560 VLLNPUFVLBSHQC-ZRBLBEILSA-N 472.662 5.219 0 50 JKAA FC(F)(F)c1cc(-c2ccccc2)nnc1N1CCCN(Cc2cn3cc(Cl)ccc3n2)CC1 1875352860 RUXMZUAHFYJBIL-UHFFFAOYSA-N 486.929 5.176 0 50 JKAA COc1ccc(C(=O)COc2cc3c(C(=O)OC(C)C)c(C)oc3cc2Br)cc1 623814 DTHIFZQZSALFCC-UHFFFAOYSA-N 461.308 5.339 0 50 JKAA biogenic O=C(NCCc1nc(-c2ccccc2)c(Br)s1)c1ccc(Br)cc1 974391 SHILNHZPWFPUJV-UHFFFAOYSA-N 466.198 5.308 0 50 JKAA O=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)Nc1ccc(Br)cc1 986282 NDDMQAKUWWGSFQ-UHFFFAOYSA-N 472.412 5.339 0 50 JKAA O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1 992908 USXHKGQVFKJKKT-UHFFFAOYSA-N 464.473 5.177 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1 1143604 NBJIYZIGPFPXJD-UHFFFAOYSA-N 450.844 5.708 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2ccccc2Cl)C1 1174495 DBDONDGZYZQEKG-AWEZNQCLSA-N 456.995 6.650 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1Cl 1264665 XEFZIPGOCWLZIV-UHFFFAOYSA-N 450.951 5.180 0 50 JKAA CCOc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(F)cc3)c1C2 2689884 JHVSEUDHIOZQAA-UHFFFAOYSA-N 487.556 6.109 0 50 JKAA O=C(CCSCCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl 2767127 PQSICLCQLHMDKR-UHFFFAOYSA-N 466.217 6.391 0 50 JKAA COc1cccc(OCCCOc2c(/C=C3/N=C(c4ccccc4C)OC3=O)cccc2OC)c1 2821768 GOGILBSHPFDSSF-JJIBRWJFSA-N 473.525 5.205 0 50 JKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1 2836847 OBNUAAIBHZVFCZ-OAHLLOKOSA-N 489.439 5.319 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 2837068 GDCNMGWCUSXJSD-UHFFFAOYSA-N 499.423 6.371 0 50 JKAA CCc1cc(-c2onc(C)c2-c2ccc(F)cc2)c(O)cc1OCc1cnn(-c2ccccc2)c1 2841476 ADLJNPCCZQSUDG-UHFFFAOYSA-N 469.516 6.489 0 50 JKAA O=C(Nc1ccc2ccccc2c1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 2957930 OKJBNGYQJXNNSG-UHFFFAOYSA-N 492.600 6.488 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Br)cc3O)nc2c1 2983016 PALUOKCAWXXOLY-UHFFFAOYSA-N 482.359 5.398 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 3000042 QPMNUFQNMNCPST-UHFFFAOYSA-N 474.932 5.321 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(O)c(OC)c1)Nc1ccccc1-2 9600926 NWTADKNGVJAMHQ-IBGZPJMESA-N 489.395 5.411 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1 9892792 PCCOZBHYVTVWSY-UHFFFAOYSA-N 496.386 5.783 0 50 JKAA Cc1nc2cc(NC(=O)[C@@H]3C[C@H](Sc4ccc(F)cc4)CN3Cc3ccsc3)ccc2s1 12154850 ZCQIVDFVOITPHR-UNMCSNQZSA-N 483.659 6.179 0 50 JKAA COc1ccc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@H]3CCCO3)CC2)cc1 15005324 LWTUUYWRNNSOCN-RUZDIDTESA-N 484.710 5.518 0 50 JKAA CC[C@](C)(Nc1ccc(Cl)cc1)c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 15636784 DMKVGIFQSVEVNZ-JQLLOQPBSA-N 492.882 7.671 0 50 JKAA CCCOc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1Cl 16346665 AXRFSJBOAOCVNV-UHFFFAOYSA-N 493.412 5.860 0 50 JKAA Cc1cccc(N2C(=O)C[C@H](SC(=N)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)C2=O)c1 18179312 NHSUPHVTSOOWCH-RPWUZVMVSA-N 468.582 5.146 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 19879127 PWOGYUGETJCDTK-RCZVLFRGSA-N 483.351 5.763 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2cc(-c3cc(C)ccc3C)nc3c(C)cccc23)CC1 20357334 QIJONXYPCCVUQH-UHFFFAOYSA-N 465.597 5.798 0 50 JKAA O=C(NC[C@H](Cc1cccc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 39959770 RAPMNQVPJSSLIN-NRFANRHFSA-N 451.522 5.622 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 43574732 OXVUXGFZHDKYLS-BLIWDXROSA-N 488.709 5.175 0 50 JKAA biogenic,in-vitro CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 43758051 JTBDYRSHSZVOOZ-SDUNFVPBSA-N 470.782 8.940 0 50 JKAA C[C@]12C[C@@H]3[C@H](C[C@@]1(C)C2(Br)Br)C3(Br)Br 71785582 ANEBHAZPXCLHGV-SOSBWXJGSA-N 451.822 5.025 0 50 JKAA BrC1(Br)[C@H]2C[C@@]34CC=CC[C@]3(C[C@H]21)C4(Br)Br 71786852 GKRZJKHPXKOPBA-YNFQOJQRSA-N 475.844 5.335 0 50 JKAA O=C(CSc1nnc(-c2ccco2)o1)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 252482812 DOGVEGUWKLECPE-UHFFFAOYSA-N 478.574 5.215 0 50 JKAA CC[C@H](CC[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@]12C)C(C)C 253497581 PBWOIPCULUXTNY-FKLIRXQISA-N 456.755 8.596 0 50 JKAA endogenous,in-man O=C1C[C@@H](c2coc3ccc(Cl)cc3c2=O)c2cn(Cc3ccccc3)c3cccc(c23)N1 263585108 FELNLPDEXVXANG-GOSISDBHSA-N 454.913 5.924 0 50 JKAA biogenic Cc1cc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(=O)c3ccccc3o2)ccc1F 1857800567 FYRVIKWRCVTQQB-UHFFFAOYSA-N 453.473 5.023 0 50 JKAA CC(C)(CCOCc1ccccc1)COC(=O)c1ccn(-c2ccc(Br)cc2)n1 1875336385 YQTWBHPZJBJFQC-UHFFFAOYSA-N 457.368 5.425 0 50 JKAA COc1cc(CNc2c[nH]c3nccc-3c2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 2325875570 WQWMVBLAPIRILP-UHFFFAOYSA-N 470.451 5.172 0 50 JKAA COc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c1 633547 WEKGXDHRSTUVEE-UHFFFAOYSA-N 464.978 5.636 0 50 JKAA Cc1cccc(C(=O)N[C@H](NC(=S)Nc2cccc3ccccc23)C(Cl)(Cl)Cl)c1 836725 QLDGTJVOTMIGRN-LJQANCHMSA-N 466.821 5.561 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCO5)c(Cl)c3n2)cc1 848562 RARONGPLNXVSDX-UHFFFAOYSA-N 490.825 5.058 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccccc1F 1065020 PUZJYMDVFKGCAK-UHFFFAOYSA-N 463.376 5.214 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1)c1ccccc1C(F)(F)F 1187151 XMTOVNRTNAXMDX-UHFFFAOYSA-N 452.354 6.229 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cccc23)cc1 2078795 CMUDFMOFAPSDMO-UHFFFAOYSA-N 474.354 6.321 0 50 JKAA COc1ccc(C(=O)[C@@H](OC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)cc1 2751344 NVTMBEHSRMCTNZ-VWLOTQADSA-N 485.458 5.600 0 50 JKAA O=C(N[C@@H](c1ccccc1)c1ccccc1Br)c1c(F)c(F)c(F)c(F)c1F 2828583 VIIVMHJSEXUSLR-IBGZPJMESA-N 456.208 5.664 0 50 JKAA O=C(NC1CC1)c1c(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)sc2c1CCCCCC2 6457488 DVHIUFFSZVHMAU-UHFFFAOYSA-N 496.636 6.162 0 50 JKAA CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 9840613 WRGDFOXAUDXBDR-UHFFFAOYSA-N 496.621 5.542 0 50 JKAA COc1ccc(CCC(=O)N2CCC(n3c(C)nc4cc(C(F)(F)F)ccc43)CC2)cc1OC 11784506 AKKLXAPWIPJZAF-UHFFFAOYSA-N 475.511 5.177 0 50 JKAA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)c1cccc(-c3ccc(F)cc3)c1)C2 11791043 LTSOOGQMNOXFSD-UHFFFAOYSA-N 485.584 5.386 0 50 JKAA O=C(c1cccc(Cl)c1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 11910486 KKYSTTJQMFBPGV-XMMPIXPASA-N 456.007 5.844 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cn(C)c4ccccc34)CC2)c1 11912557 BRAOXEPZTHJRHC-UHFFFAOYSA-N 489.623 6.086 0 50 JKAA COc1cccc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@@H]2CCCO2)c1 12160815 LSARHOKKDYEXTP-DEOSSOPVSA-N 451.588 5.200 0 50 JKAA Brc1c([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)ccc2c1OCO2 12376060 HMYRFBKQTVOQQO-SANMLTNESA-N 486.365 6.611 0 50 JKAA CCOc1cc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)ccc1OCc1ccc(F)cc1 12411607 XXDBJAVODHAUQV-UHFFFAOYSA-N 496.626 7.446 0 50 JKAA O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1 14745138 PLYXZUKIKCZOSS-LITSAYRRSA-N 496.626 5.855 0 50 JKAA COc1ccc(CN(C(=O)c2ccc(-n3cccn3)cc2)C2CC2)cc1OC1CCCCCC1 15006784 DJGJORJVRZQCFO-UHFFFAOYSA-N 459.590 5.787 0 50 JKAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc(OC)cc2)C(=O)Nc2ccc(C(C)=O)cc2)cc1 15857503 JDCUEDSMQJCSAU-ZXVVBBHZSA-N 486.568 5.486 0 50 JKAA Cc1ccc(Cl)cc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 20395725 HDIZOURGBIHBBS-UHFFFAOYSA-N 472.035 5.599 0 50 JKAA O=C(NCc1cccnc1)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)S(=O)(=O)c1ccccc1 32653799 BPFNSELFCTXMPT-IWIPYMOSSA-N 478.957 5.126 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 101328247 JRCQKDQMPZHPBB-WBYKHBECSA-N 450.494 5.043 0 50 JKAA Brc1cc(Br)cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1 202782673 ZZMHOZGMSDLDMS-UHFFFAOYSA-N 464.200 8.213 0 50 JKAA Brc1cccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1 221238290 XANJVYISFFZMKG-UHFFFAOYSA-N 487.400 8.643 0 50 JKAA CC1=CC(=O)O[C@@H]2C=C(OCCCCCCCCOC3=C[C@@H]4OC(=O)C=C(C)[C@H]4C=C3)C=C[C@H]12 252428212 URWAYUXQNQLNOT-POTDNYQPSA-N 466.574 5.243 0 50 JKAA Fc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccc(OCc6ccccc6)cc5)no4)c3CO2)cc1 263617042 LVFIHOSLZADSNY-XMMPIXPASA-N 468.488 5.590 0 50 JKAA COc1cc(OC)c([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1OC 888090375 VJIBILTWLOWUOI-VWLOTQADSA-N 489.572 5.173 0 50 JKAA COCCOc1ccc(-c2nc([C@@H](C)c3ccccc3Cl)n(CCOCC(F)(F)F)n2)cc1 1875348359 OMJKISZQDANNAR-INIZCTEOSA-N 483.918 5.354 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3cc(-c4cc(Cl)cc(C(F)(F)F)c4)no3)cn2)cc1 2325875763 BLSLGMWQYLNYRK-UHFFFAOYSA-N 473.838 6.762 0 50 JKAA C[C@@H](NS(=O)(=O)c1cc2sc(C(=O)O)cc2s1)c1ccc(C(F)(F)F)c(Cl)c1 2325875802 CGINFMKBJGETDO-SSDOTTSWSA-N 469.915 5.373 0 50 JKAA CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc(Br)cc1 687420 OCVLPWIQLYPKLM-UHFFFAOYSA-N 459.413 5.384 0 50 JKAA Cc1ccc(C(=O)Nc2cccc(-c3nnc(SCC(=O)Nc4ccc(C)cc4C)n3C)c2)cc1 694080 PHZCBWHZCWUIPL-UHFFFAOYSA-N 485.613 5.390 0 50 JKAA CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CCCC3 854237 VEJAGJDXPGCOFH-UHFFFAOYSA-N 463.422 5.094 0 50 JKAA Cc1cc(C)cc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c1 1148383 USZOOBJKNRYSBW-UHFFFAOYSA-N 496.938 5.810 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1 1181361 VOBRGPKAUQZVTG-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA Cc1ccc(SCc2cc(O)nc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2)cc1 1407278 LVZJLYQSTHPMOX-UHFFFAOYSA-N 489.622 6.306 0 50 JKAA O=C(Sc1nn(-c2ccccc2)c(=S)s1)N1c2ccccc2Sc2ccccc21 1824213 KYOCFNJVWQOBNT-UHFFFAOYSA-N 451.623 7.178 0 50 JKAA CC[C@@H](NC(=O)c1ccc(OC)c(COc2ccccc2Cl)c1)c1ccc(C(C)C)cc1 2112743 KIGSJWJTWJPEEZ-XMMPIXPASA-N 451.994 6.932 0 50 JKAA CN(C(=O)Nc1ccc(Cc2ccc(NC(=O)N(C)c3ccccc3)cc2)cc1)c1ccccc1 2165190 ROMSIWWKBJEJKA-UHFFFAOYSA-N 464.569 6.614 0 50 JKAA Cn1c(SCc2ccc(Cl)cc2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1 2189482 LJBKJZPZFKHSME-UHFFFAOYSA-N 452.942 5.819 0 50 JKAA Cc1ccc(/C=C2/N=C(SCC(=O)Nc3ccc(Cl)cc3Cl)N(CC(C)C)C2=O)s1 2785673 MYRQUTGBWBLTAC-GIJQJNRQSA-N 482.458 5.930 0 50 JKAA O=C(CSc1nccc(-c2cc(Cl)cc(Cl)c2)n1)Nc1ccc(OC(F)F)c(Cl)c1 2808456 LWUXUBXPMZRXAH-UHFFFAOYSA-N 490.746 6.436 0 50 JKAA Cc1sc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)nc1-c1ccccc1 2835393 RPFWZNIHSRZPHH-UHFFFAOYSA-N 487.404 5.662 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1 2848209 YSDYQZXISGUEFT-ZDUSSCGKSA-N 498.322 6.164 0 50 JKAA aggregator CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)ccc3Cl)nc2c1 2980704 UGSQZKUHHXAOQG-UHFFFAOYSA-N 495.988 5.855 0 50 JKAA COc1ccc(/C=C(/C(=O)Nc2ccc(I)cc2)c2ccccc2)cc1 2988620 YDXZXLGNGJECPY-RCCKNPSSSA-N 455.295 5.479 0 50 JKAA O=C(Nc1cccc2c(NC(=O)c3cccc4ccccc34)cccc12)c1cccc2ccccc12 3143632 KMLZVSHOTJFCFK-UHFFFAOYSA-N 466.540 7.651 0 50 JKAA O[C@H](CNC1CCCCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 6445357 KYRAOOTYQUJTIT-QGZVFWFLSA-N 480.244 5.603 0 50 JKAA COc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccc(Cl)cc3)s2)cc1 8769772 DRQNWOWNNIMXCN-UHFFFAOYSA-N 483.018 6.803 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2)cc1OC 8817115 KURWRDBUDQATTN-HYBUGGRVSA-N 489.786 6.906 0 50 JKAA C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)C(=O)c1ccccc1 9202493 HUOKIBKZBJQAKC-ZDUSSCGKSA-N 468.292 5.222 0 50 JKAA CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccc(Cl)cc1Cl 9848720 HUXZOKQMCDBTTR-UHFFFAOYSA-N 475.323 6.021 0 50 JKAA O=C(c1ccc(-c2ccccc2F)cc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccc2)CC1 11787259 OKHSQIFASKCEIK-HHHXNRCGSA-N 497.614 5.084 0 50 JKAA CCOCCCNC(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCCC1 11872486 ZRSUILADUHNJTL-UHFFFAOYSA-N 452.620 5.086 0 50 JKAA O=C(Cc1ccccc1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2cccnc2)C1 11881592 SIQADVGNHUSSTH-UHFFFAOYSA-N 484.983 5.945 0 50 JKAA Cc1ccc(CCC(=O)N2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3)CC2)cc1 12132780 BHJFUMPEQGOCRA-UHFFFAOYSA-N 462.597 5.853 0 50 JKAA CC(C)C[C@@]1(C2CCN(Cc3cccc4cccnc34)CC2)NC(=O)N(CCc2cccs2)C1=O 12156430 YFPFRACSAYPUCK-NDEPHWFRSA-N 490.673 5.088 0 50 JKAA CCn1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c(C)n1 12244026 XLMNYBDCUWQGBV-RUZDIDTESA-N 468.642 5.008 0 50 JKAA Cc1nn(C)c(Cl)c1CN1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1 12456785 GAQWYZMHTDLQDM-HSZRJFAPSA-N 489.060 5.178 0 50 JKAA COc1ccc(C2=NN(c3ccccc3)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1 12558318 PVJMNSFNRODTLR-PMERELPUSA-N 470.576 6.904 0 50 JKAA CCN1/C(=C/C=C/C=C/c2ccc3ccc4ccoc4c3[n+]2CC)C=Cc2ccc3ccoc3c21 13573496 UHLNXSWYGZZRAT-UHFFFAOYSA-N 459.569 7.646 0 50 JKAA CCCN(C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)c1nc(C)c(C(=O)OCC)s1 13643904 AHJFTEGNPLNIAG-UHFFFAOYSA-N 499.543 5.332 0 50 JKAA O=C(Nc1c(C(=O)N2CCC(Cc3ccccc3)CC2)cnn1-c1ccccc1)c1cccc(F)c1 13939879 RHWJQUUAUKSWED-UHFFFAOYSA-N 482.559 5.359 0 50 JKAA CCOc1ccc([C@H]2N3CCc4ccccc4[C@@H]3CN2S(=O)(=O)c2ccc(C)cc2)cc1OCC 20506973 NZOTUHXVRCITKY-LSYYVWMOSA-N 492.641 5.095 0 50 JKAA CCOC(=O)c1ccc(OCCCCCCCCCCOc2ccc(C(=O)OCC)cc2)cc1 25759726 PSGYTOLXVIWDFP-UHFFFAOYSA-N 470.606 6.619 0 50 JKAA in-vitro Cc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 39959723 OIGHSLVULTVXOD-NRFANRHFSA-N 470.450 7.843 0 50 JKAA COc1ccc2c(c1)c(CC(=O)Sc1ccc(N)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 71770746 RYACSIYQIQOACL-UHFFFAOYSA-N 464.974 5.744 0 50 JKAA COc1ccc([C@H]2CC3=Nc4ccccc4N(C(=O)C4CC4)[C@H](c4cccc(F)c4)C3=C(O)C2)cc1 100903596 ZEIMMRHLHQEASM-KCWXNJEJSA-N 482.555 6.794 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)CC1 226283983 IOIZBKUMHAOUEQ-XRSKNVFJSA-N 493.651 5.954 0 50 JKAA CC/C(=C/C=C/[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@H]([C@@H](C)C(=O)O)CC[C@@H]1C 230066417 HSZFOQSMGNAIJM-CXSAHOSLSA-N 465.634 6.213 0 50 JKAA C[C@H](c1nnc(SCC(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)n1-c1ccc(F)cc1)N1CCCCC1 241693963 QJGHVDPFCCPILJ-MNAQSEKASA-N 499.700 5.376 0 50 JKAA C[C@H]1C[C@@H](NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)CN(Cc2ccccc2)C1 2325849987 IJCIJRMNJIYDTK-FDDCHVKYSA-N 477.996 5.019 0 50 JKAA O=C(N[C@H](CCc1ccc(F)cc1)c1ccccc1)c1cncc(-c2ccc3c(c2)CCO3)c1 2325873265 ALWWNFNZEHRUGG-HHHXNRCGSA-N 452.529 5.927 0 50 JKAA C[C@H](C(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)N1C(=O)c2ccccc2C1=O 991745 IAAWKHLYOMZBBT-CYBMUJFWSA-N 455.297 5.409 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(F)c(Cl)c1 1057038 KOMGRPIPNJXDGP-UHFFFAOYSA-N 483.348 5.330 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)cc1 1145561 YYQKNEXHIRJZTF-UHFFFAOYSA-N 462.550 5.127 0 50 JKAA Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2I)c1 1159965 GUQYHVAJNHVWMS-UHFFFAOYSA-N 456.283 5.104 0 50 JKAA O=C(Nc1ccc(F)cc1F)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 1212579 YQUILURHTAEFSO-UHFFFAOYSA-N 452.770 5.599 0 50 JKAA CCOC(=O)c1oc2cc(OC(=O)c3ccc(C)cc3)ccc2c(=O)c1-c1ccccc1OC 1321516 WRSIVJHTRLRYFX-UHFFFAOYSA-N 458.466 5.173 0 50 JKAA biogenic COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3C)[C@H]2c2cccc(Cl)c2Cl)cc1OC 1444311 HIMZUEIRLSVYRT-JWQCQUIFSA-N 486.395 5.893 0 50 JKAA C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccccc4F)n(-c4ccccc4)c(=O)c23)C1 1895364 KABYGKHQDXNVRZ-HNNXBMFYSA-N 479.602 5.442 0 50 JKAA Nc1ccccc1S[C@@H](CC(=O)c1ccc(Br)cc1)c1cccc(Br)c1 2072385 KDCLVMJPZDJMKI-NRFANRHFSA-N 491.248 6.900 0 50 JKAA CCOc1c(Br)cc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1OC 2082875 JCBVIZWIYQMWGJ-WCSRMQSCSA-N 472.669 5.133 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)COc2ccc(Cl)c(Cl)c2)sc2c1CCCCC2 2091216 NRIUZFWBUZAQDP-UHFFFAOYSA-N 456.391 5.907 0 50 JKAA Cc1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(C)c1 2139016 XAQHFWRZERLQFP-UHFFFAOYSA-N 461.612 5.781 0 50 JKAA COc1cccc(C(=O)N2c3ccccc3[C@H](N(C(=O)C(F)(F)F)c3ccccc3)C[C@H]2C)c1 2283893 ZBSOAMUUKLTTRT-UZUQRXQVSA-N 468.475 5.771 0 50 JKAA CCOc1ccc(CC(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(=O)OC)cc1OCC 2735398 UFYHVQGLDJSTOS-UHFFFAOYSA-N 467.587 5.797 0 50 JKAA COc1cc(-c2nnc([C@@H](C)n3nc(C(F)F)c(Br)c3C)o2)ccc1OC(F)F 2804331 DHTCHNDMCBUGCD-MRVPVSSYSA-N 479.228 5.161 0 50 JKAA CCCOc1ccccc1[C@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1 2882487 PAHBSEYTSMFLHG-SFHVURJKSA-N 459.369 5.315 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)c1 2984823 SXXCNZIGJYIQLC-UHFFFAOYSA-N 479.989 6.454 0 50 JKAA O=C(NN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1ccc(Cl)c(Cl)c1 3105373 ZEMKVCROWAETMV-UHFFFAOYSA-N 472.926 5.548 0 50 JKAA Cc1cc(CN2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)cc(C)c1O 12035394 HYGLDJXVLSLLPB-VWLOTQADSA-N 482.571 5.476 0 50 JKAA O=C(NC(c1ccccc1)c1ccccc1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12164926 BCSBASLVVXFTRU-UHFFFAOYSA-N 483.612 5.109 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2nc3ccccc3[nH]2)c2n1-c1ccccc1S[C@H](c1ccsc1)C2 12244056 XFALLLGTGOBLCO-DEOSSOPVSA-N 498.633 5.403 0 50 JKAA COCCCN(Cc1cc2ccc(OC)cc2nc1-c1ccccc1C)C(=O)c1ccc(C)cc1 12248096 MIFWYADXMRKWCA-UHFFFAOYSA-N 468.597 6.206 0 50 JKAA O=C(c1cncc(Br)c1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 12375985 HUHIPWIDNVSBFL-JOCHJYFZSA-N 470.798 5.045 0 50 JKAA COc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(F)cc3)=NN21 13382020 XRDJFMNRAINCCB-REWPJTCUSA-N 453.311 5.839 0 50 JKAA O=C1CC[C@@H]2CN(Cc3ccc(OCc4ccccc4)cc3)CC[C@@H]2N1CCc1cccc(F)c1 14991387 SGYRIDHFOMDMSK-UHSQPCAPSA-N 472.604 5.460 0 50 JKAA CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(-c2ccccc2)cc1 14998504 SEDYNSJSNYAPMV-OZXSUGGESA-N 470.642 5.490 0 50 JKAA COCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCCC(c1ccccc1)c1ccccc1)C3 15004118 SSQWULILHVACNR-HSZRJFAPSA-N 487.669 5.164 0 50 JKAA CO[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccccc1 16246934 DUJQUCGJTWBZFI-FQEVSTJZSA-N 465.358 5.120 0 50 JKAA NC(=O)c1ccccc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccc(Cl)cc12 16392126 UEGMVTDUWIXLRH-UHFFFAOYSA-N 480.749 5.669 0 50 JKAA Cc1cccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccc(Br)cc3)nc12 16392301 KTNHRTCUJHLDRU-UHFFFAOYSA-N 486.413 5.935 0 50 JKAA CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc1 20572739 BQBZRQPBOIZQER-RTBURBONSA-N 459.681 5.790 0 50 JKAA O=C(Nc1cc(C(F)(F)F)cc(NC(=O)c2ccc(Cl)cc2)c1Cl)c1ccc(Cl)cc1 25559257 JIBZSIRVQGYMLT-UHFFFAOYSA-N 487.692 7.170 0 50 JKAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)O 169300646 OTJABGLNFNSTKM-SCPDWHHUSA-N 491.565 5.076 0 50 JKAA COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2ccccc2c1-c1ccc2c3c(ccnc13)CCO2 205243257 FTLQIPSKSMKJMS-SANMLTNESA-N 456.542 5.723 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3C[C@@H](F)[C@@]2(O)C1 257348447 FPKAKGMAUFANQP-BDLIGCCJSA-N 464.706 7.102 0 50 JKAA CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4[C@H]3CC(=O)[C@@]2(O)C1 257357625 PCJXVBZMVCVQGW-DWBKVTRGSA-N 472.710 6.355 0 50 JKAA CCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(C)cc3s2)[C@H]1c1ccc(-c2ccc(Cl)cc2)o1 1501056567 NBZPOMWJBSLLCT-NRFANRHFSA-N 494.956 5.981 0 50 JKAA CCOC(=O)Nc1sc(NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)nc1-c1ccc(C)cc1 1775975824 LRBUQBUBGASVPX-HIFRSBDPSA-N 468.406 6.217 0 50 JKAA O=C(Nc1sc([C@H]2C[C@H]2c2ccccc2)nc1-c1ccccc1)c1ccc(Br)cc1 1857799083 NCDSJFGOBGMFSL-SFTDATJTSA-N 475.411 7.096 0 50 JKAA C[C@@H]1C[C@@H]([C@@]23C[C@@H](NC(=O)N2Cc2ccc(F)cc2F)c2cc(Cl)cc(F)c2O3)CCO1 1875347295 SQSQABNNQZCZGL-CLFUFQIJSA-N 466.887 5.318 0 50 JKAA CCC[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861449 QANGBUJPMGTKKY-HHHXNRCGSA-N 461.569 5.813 0 50 JKAA COc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)c(Cl)c2)N3)cc1 674599 UEMLIIKJLWTKDB-MJGOQNOKSA-N 499.320 5.789 0 50 JKAA COc1ccc(CCC(=O)Nc2ccc(-c3noc(-c4ccccc4Br)n3)cc2)cc1 1115505 VSZNSACGQFCLFG-UHFFFAOYSA-N 478.346 5.746 0 50 JKAA CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(CCCC(=O)O)oc2cc1OC(=O)C(C)(C)C 1155601 CGAMFRPBEDCRSK-UHFFFAOYSA-N 490.556 5.268 0 50 JKAA biogenic CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1 1172674 RIMWHUSCLPZUIW-UHFFFAOYSA-N 467.616 5.190 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2-c2cccnc2)cc1 1476627 HRCOPMVPLYIPHQ-UHFFFAOYSA-N 473.602 5.384 0 50 JKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(=O)OC)C1 2092898 JCWLKPDEFPILHJ-KRWDZBQOSA-N 489.637 6.952 0 50 JKAA O=C(Nc1c(Br)cc(Br)cc1Br)c1cccc(Cl)c1 2165564 XZJUTMIRTBAZKR-UHFFFAOYSA-N 468.370 5.880 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 2259377 UEBNDNHERJKFMM-UHFFFAOYSA-N 470.381 5.732 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4Br)cc3)sc2c1 2278896 BPIYXGQREQLAOO-UHFFFAOYSA-N 482.428 6.161 0 50 JKAA Cc1c(NC(=O)c2sc3ccccc3c2Cl)cccc1-c1nc2cc(Cl)ccc2o1 2280409 XJSMMOPZOJXTPJ-UHFFFAOYSA-N 453.350 7.577 0 50 JKAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1 2506939 RGWPAEZXNCWEKZ-UHFFFAOYSA-N 465.025 5.173 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccccc4C(F)(F)F)c3n2)cc1 2770297 GDFOYYSNDVBRIR-UHFFFAOYSA-N 460.406 5.591 0 50 JKAA c1ccc(Oc2ccc(-c3nc(-c4ccco4)[nH]c3-c3ccc(Oc4ccccc4)cc3)cc2)cc1 2896365 YKCLNVQWIODJIC-UHFFFAOYSA-N 470.528 8.588 0 50 JKAA Cc1c(OCc2cnn(-c3ccccc3)c2)ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2)c1O 6016814 ZELXFDNISQJYED-UHFFFAOYSA-N 490.485 6.541 0 50 JKAA CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc1nc2ccccc2s1 8969216 YNHYCOHULKCFEE-UHFFFAOYSA-N 463.544 5.440 0 50 JKAA CC1CCN(C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 9065138 ILSBQBFSDVBUSY-KRWDZBQOSA-N 480.244 5.412 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(O[C@H](C)CC)cc2)cc1OC 9291150 FAEPNBZCJYEPOJ-MRXNPFEDSA-N 457.596 5.128 0 50 JKAA O=C(NCCc1ccccc1F)c1cc2cc(C3(O)CCN(Cc4cccs4)CC3)ccc2o1 11911046 YMVDTICTKCLHOG-UHFFFAOYSA-N 478.589 5.090 0 50 JKAA CN(Cc1cccs1)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 11981241 YWUGPUKBQRXCIO-UHFFFAOYSA-N 483.519 5.559 0 50 JKAA Cc1c(C(=O)N[C@@H](C)c2ccco2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12278864 CUZIAZLMUQWBAO-SFHVURJKSA-N 476.602 5.244 0 50 JKAA Cc1ccc([C@@H]2Cc3c(C(=O)N4CCCC4)c(=O)cc(C)n3-c3ccc(Cl)cc3S2)s1 14991645 CNYJMQORGXRBEB-QFIPXVFZSA-N 471.047 5.795 0 50 JKAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)CC1 16392184 VDTAALDUSIVGLB-UHFFFAOYSA-N 471.988 5.916 0 50 JKAA COCCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1 16474361 AKGALRDWGWILSX-LJAQVGFWSA-N 497.595 5.560 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1OC 19912473 VOBPYNJULQQCMY-GBXCKJPGSA-N 465.347 5.709 0 50 JKAA Cc1ccc2occ(CN3CCC[C@@H](c4nc(-c5ccncc5)ncc4-c4ccccc4)C3)c(=O)c2c1 20600239 NWKWICXWHUNHSK-XMMPIXPASA-N 488.591 6.000 0 50 JKAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCC[C@@H]1c1ccccc1F 21150770 IZHMHGQDNWIRKB-QGZVFWFLSA-N 460.456 5.593 0 50 JKAA COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc(OC)c1OC 25582630 ZZEJDLVNERGPSD-CPJSRVTESA-N 468.912 5.747 0 50 JKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1nccs1)C2 55575636 DMCMTOKDAPYURF-UHFFFAOYSA-N 460.584 5.311 0 50 JKAA Cc1cccc(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c1C 100721375 PISVECFSJKJLAU-LSYYVWMOSA-N 477.516 5.375 0 50 JKAA C[C@H](OC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C(=O)Nc1cccc(Cl)c1 221953785 JBEFFKYHCPPEGE-AHQQAOBSSA-N 454.792 5.334 0 50 JKAA COC(=O)[C@H](N[C@H]1C2=C(CCCC2)C(=O)N1[C@H]1CCCc2ccccc21)c1ccc2ccccc2c1 239231167 VBDOJSQMXKSDKV-ZGIBFIJWSA-N 480.608 5.760 0 50 JKAA CCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(Cl)cc2Cl)cc1 1775965171 WKWZJJPTQZEWAV-UHFFFAOYSA-N 482.436 6.888 0 50 JKAA O=C(C[C@@H]1CCC[C@@H]2CCCC[C@H]21)N1CC[C@@H]2CN(c3ncnc4c3CCCC4)C[C@@H]2CC1 1875338059 MWNGAMMGUAMVFK-ZROJVYTPSA-N 450.671 5.027 0 50 JKAA COc1cc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c(OC)cc1Cl 827036 VEOGGEYNZADPDG-UHFFFAOYSA-N 482.871 5.400 0 50 JKAA O=C(Nc1ccc(-c2ccnc(-c3ccc(NC(=O)c4ccccc4)cc3)n2)cc1)c1ccccc1 853032 GERUPYVPQXYUCL-UHFFFAOYSA-N 470.532 6.315 0 50 JKAA O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 1001186 BHIAYYZJURJDGM-UHFFFAOYSA-N 454.429 5.131 0 50 JKAA aggregator,biogenic Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1 1801000 CFOVTDDMXXHHCJ-UHFFFAOYSA-N 496.057 6.019 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 1948529 VPTMXKYVYUGKKZ-OAQYLSRUSA-N 461.627 6.995 0 50 JKAA Cc1cc(C)n(Cc2ccc(-c3nc4c5c6c(sc5ncn4n3)C[C@@H](C(C)(C)C)CC6)o2)n1 2798117 PVNIWVMEGDLBMC-INIZCTEOSA-N 460.607 5.612 0 50 JKAA CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(Cn5nc(C(F)(F)F)cc5C)nc4c23)C1 2799692 LPIKEAPRZKXPKP-ZDUSSCGKSA-N 462.545 5.452 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1cc(OCC)ccc1Br)Nc1ccccc1-2 2823677 IOXWCFFBLWJIDH-LJQANCHMSA-N 473.396 5.705 0 50 JKAA CCCCOc1ccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)cc1 2850640 DBYMTGHNXIVDFP-UHFFFAOYSA-N 463.237 5.741 0 50 JKAA O=C(Nc1ccccc1)[C@H](C(=O)c1ccccc1)[C@H](SCc1ccccc1)c1ccccc1Cl 2896787 GCVZSJSXLWJFIB-IXCJQBJRSA-N 486.036 7.452 0 50 JKAA CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 6601508 ZXJZOEODZSDMIP-LADGPHEKSA-N 483.793 6.744 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3F)c3ccccc3n2)cc1 8456733 PIGRAVRYSXDIAS-UHFFFAOYSA-N 451.295 6.064 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1C 9031515 LEBTWXNSMQASBE-AREMUKBSSA-N 488.588 5.216 0 50 JKAA O=C(C1CCN(Cc2ccccc2Cl)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 9553946 FLODQLLTYFJOMW-UHFFFAOYSA-N 488.075 5.486 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc3nccnc23)CC1 11783958 LLSCDINSMVCFFI-VWLOTQADSA-N 488.632 5.426 0 50 JKAA O=c1c(CN2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)coc2ccc(Cl)cc12 11881939 WUPAXUSTAZTEAG-DEOSSOPVSA-N 461.945 5.117 0 50 JKAA CN(Cc1ccccc1C(F)(F)F)C(=O)CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1 12039380 WKCIIFAKHMNERL-AREMUKBSSA-N 468.519 5.489 0 50 JKAA O=C(NCc1nnc(SCc2ccncc2)n1Cc1ccccc1)C1(c2ccc(Cl)cc2)CC1 12242760 OJXCKADBGUKICP-UHFFFAOYSA-N 490.032 5.015 0 50 JKAA COC(=O)c1c(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)sc2c1CCC2 13961203 WGROBUQFESVFBR-UHFFFAOYSA-N 491.516 5.695 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)Cc3ccc(F)cc3)cnc2n1CCC(C)C 14539075 NNXXNNTVJFOORX-MRXNPFEDSA-N 454.546 5.010 0 50 JKAA C[C@H](c1nccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1cccc(Cl)c1 14881865 ZYMZUARACXLSBN-LJQANCHMSA-N 492.044 6.674 0 50 JKAA O=C(c1cc(C2CC2)nc2ccccc12)N(Cc1cccc(OCCN2CCCCC2)c1)C1CC1 14957456 DRHLDSWAZWUVFL-UHFFFAOYSA-N 469.629 5.782 0 50 JKAA C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1 15013997 XFVKGMOUCVUYEU-KDURUIRLSA-N 469.054 5.588 0 50 JKAA CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@H](C)C[C@@H]3[C@@H]2c2cccs2)n1 17143470 XEKLZCIREFFVCS-ZRNLONBFSA-N 471.051 6.362 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1)c1ccco1 22135479 PGJDTPIOOHSITH-UHFFFAOYSA-N 451.276 5.807 0 50 JKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Br)cc2)cc1 25783148 QXLWPYMVQRHKOI-IFMALSPDSA-N 492.175 7.137 0 50 JKAA C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C 31302404 AAJIHHYEPHRIET-XEFAKFPISA-N 456.711 6.629 0 50 JKAA biogenic,in-vitro COc1ccc(C(=O)[C@@H](C(=O)CCC(=O)Nc2ccc(Cl)cc2)c2ccc(OC)cc2)cc1 100721475 YCNSFEVRWOGUKO-RUZDIDTESA-N 465.933 5.312 0 50 JKAA C[C@H](NC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)c1ccccc1 169619763 QUBOFFLQXAYRNO-CORIIIEPSA-N 454.905 5.749 0 50 JKAA CCOc1cccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc12 170612435 GYVMVQAXTMSQMS-HXUWFJFHSA-N 465.937 5.138 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)cc1 245238197 GAKJQOLHAOPVMC-QPPBQGQZSA-N 463.331 5.210 0 50 JKAA COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@]23C)cc1 245238923 CLMOVBXGSYWPNR-WRALFONMSA-N 483.351 5.443 0 50 JKAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245309337 CEMSFMQVNAQHFL-CGXNFDGLSA-N 469.368 5.124 0 50 JKAA COc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(F)c(F)c3)on2)c1 1775964834 GXRMCFDFCBLLRT-UHFFFAOYSA-N 486.478 5.411 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(C)cc3)on2)cc1F 1775965060 SSOKVRWBODKKSP-UHFFFAOYSA-N 496.542 5.971 0 50 JKAA FC(F)Oc1ccccc1Cc1noc(-c2[nH]c3ccc(Br)cc3c2Cl)n1 1775986976 CPPYFUYBDPGDGO-UHFFFAOYSA-N 454.658 5.826 0 50 JKAA CCOC(=O)[C@H](c1ccc(Cl)cc1Cl)N(C(=O)c1cc(C)nc2onc(C(C)C)c12)C1CC1 1875346391 CGRFJMKJBJVVJU-NRFANRHFSA-N 490.387 5.870 0 50 JKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnoc1Cc1ccccc1 2325816266 JNTGCCFGPUBGST-RUZDIDTESA-N 479.363 6.027 0 50 JKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)ccc1OC(=O)c1cccs1 666286 IPMCNTDIUWUODL-LBPRGKRZSA-N 452.557 5.066 0 50 JKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccccc1I 726753 UOLWLWIMDZWAQB-UHFFFAOYSA-N 458.230 5.491 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)cc3n2)cc1 845014 BNDQKKYZDORSRL-UHFFFAOYSA-N 452.436 5.017 0 50 JKAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)Nc3sc4c(c3C(N)=O)CCc3ccccc3-4)c2c1 1073502 ZKNXJOPXGXNNRC-UHFFFAOYSA-N 490.588 5.784 0 50 JKAA Cc1ccccc1CN(CC(=O)Nc1cccc(C)c1C)S(=O)(=O)c1ccc(Cl)cc1 1142457 SUVGGWXQGVSKSD-UHFFFAOYSA-N 456.995 5.095 0 50 JKAA CCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1770029 BSYBQKHCXJHFGI-AWEZNQCLSA-N 450.409 5.633 0 50 JKAA O=c1c2c(-c3ccccc3)csc2ncn1CCn1cnc2scc(-c3ccccc3)c2c1=O 1783386 KVXYNJOIYBFZGH-UHFFFAOYSA-N 482.590 5.264 0 50 JKAA CCOC(=O)c1c(-c2ccco2)csc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 2101891 MRVGDALOKFFOMG-UHFFFAOYSA-N 491.352 6.707 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)sc2c1CCCC2 2679199 ZNZUSWWTVAQUFU-UHFFFAOYSA-N 487.672 5.418 0 50 JKAA S=C(Nc1ccn(Cc2ccc(Br)cc2)n1)Nc1cc(Cl)ccc1Cl 2850988 YOELRKBQESVSKH-UHFFFAOYSA-N 456.196 5.810 0 50 JKAA COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 2859351 NGGOUQRSWOJVGC-UHFFFAOYSA-N 465.406 5.037 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2cccc3cccc(NS(=O)(=O)c4ccc(C)cc4)c23)cc1 3198432 OZPWPUGYKKEOEE-UHFFFAOYSA-N 466.584 5.058 0 50 JKAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCCCCC1 8399498 GYDLJBANWWMBPV-OAQYLSRUSA-N 469.585 5.127 0 50 JKAA Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3Cc3ccccc3F)ccc2s1 12047526 CUXJQEFLZLQJSD-KNQAVFIVSA-N 478.618 5.513 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12213036 AWOMHHXXAYMNSR-DEIPZHPTSA-N 456.586 5.223 0 50 JKAA CC[C@H](NC(=O)c1cc(C)nc2onc(-c3ccc4c(c3)OCO4)c12)C12CC3CC(CC(C3)C1)C2 13641370 PXWKQBSSJRVIFQ-NQVSCAQBSA-N 473.573 5.652 0 50 JKAA Cc1ccc2c(c1)CCCN2C(=O)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641630 DXXQAWDMXSKSMS-UHFFFAOYSA-N 451.551 6.520 0 50 JKAA Cc1ccc([C@@H](C)CCN2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3CCC(C)C)o1 14746078 QPGRCARCVOZWCF-QHCPKHFHSA-N 494.680 5.254 0 50 JKAA COc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(-c3cccc(F)c3)cc2)cc1OC 15005233 VGYJFVALLYANJC-UHFFFAOYSA-N 456.517 5.748 0 50 JKAA COc1ccc(CN(Cc2ccncc2)C(=O)c2cccs2)cc1OCc1ccccc1F 15005897 GQAGGKULHNMGGC-UHFFFAOYSA-N 462.546 5.712 0 50 JKAA COc1cc(Br)c(Br)c(/C=C2/SC(=O)N(c3ccccc3)C2=O)c1O 16194667 AHTKWNSDOPKYJS-NTUHNPAUSA-N 485.153 5.167 0 50 JKAA CCCC[S@](=O)C[C@H](COc1ccc(C(C)(C)C)cc1)OC(=O)CSc1nc(C)cc(C)n1 16212652 SKDPBANOCSEJSY-ULKXQASOSA-N 492.707 5.023 0 50 JKAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCNC1CC(C)(C)NC(C)(C)C1)c1ccccc1S2 19926369 DYDHNEOXTYBWAT-UHFFFAOYSA-N 496.677 5.673 0 50 JKAA COc1cc(Br)c(Nc2nc(-c3c(C)nc4ccccn34)cs2)c(Br)c1 22135255 YCQNVWKNDKAVMP-UHFFFAOYSA-N 494.212 6.043 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]4[C@@]3(O)CC[C@@]2(O)C1 254519540 JQIZBFLJEBDADR-BJUKRSBKSA-N 474.726 6.435 0 50 JKAA C[C@H](NC(=O)c1ccc(N2CCC(NCCc3c[nH]c4ccccc34)CC2)cc1)c1ccccc1 299769353 MKYIBIRVMKHXDT-QFIPXVFZSA-N 466.629 5.460 0 50 JKAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc2-c2ccccc2)o1 1776111390 SONVEXLNGIRYBX-UHFFFAOYSA-N 472.585 6.679 0 50 JKAA C[C@@H]1CC(n2nc(-c3cncc(Br)c3)nc2CCCc2ccc(F)cc2)C[C@@H](C)O1 1875349492 ZLLSAVUQZKDFBJ-HZPDHXFCSA-N 473.390 5.546 0 50 JKAA Cc1cccc([C@H](NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)C(C)C)c1 2325861034 CSYMNBHGKWZLCS-GDLZYMKVSA-N 475.596 5.977 0 50 JKAA COC(=O)c1c(C(C)C)nsc1NC(=O)N[C@@H](c1ccc(Br)cc1)C(F)(F)F 2325862525 XDXZTFTZOCTLTC-ZDUSSCGKSA-N 480.306 5.241 0 50 JKAA NC(=O)c1c(NC(=O)c2ccc(COc3cc(Cl)ccc3Cl)o2)sc2c1CCCC2 647190 AXJWDYCXTVORNS-UHFFFAOYSA-N 465.358 5.457 0 50 JKAA COc1ccccc1NC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 647544 NDPPIHOKNOKXBT-SJLPKXTDSA-N 495.299 5.567 0 50 JKAA O=C(Nc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1Cl)c1ccco1 878185 VBGUJJKGBWYACH-HDLCADABSA-N 494.934 5.582 0 50 JKAA Cc1cc(Oc2coc3cc(OCC(=O)Nc4ccccc4F)ccc3c2=O)cc(C)c1Cl 941394 FBEKYROKIAKYDR-UHFFFAOYSA-N 467.880 6.012 0 50 JKAA Cc1cccc(NC(=O)c2cc(I)ccc2NC(=O)c2ccc(F)cc2)c1 1123061 GVHMRMXIWIGHMN-UHFFFAOYSA-N 474.273 5.243 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(C)cc2)cc1 1173073 UBSQKKXIGLWBLB-UHFFFAOYSA-N 475.035 5.513 0 50 JKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cc5ccccc5o4)c3)nc2c1 1174991 HQPFJOFYAMZMDL-UHFFFAOYSA-N 455.539 6.239 0 50 JKAA C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1Cl)C2=O)C(=O)c1ccccc1 1178707 OAMFSQJZQQCVQI-ZDUSSCGKSA-N 468.292 5.222 0 50 JKAA O=C(Nc1ccccc1)c1ccccc1OC[C@@H](O)Cn1c([C@@H]2CC=CCC2)nc2ccccc21 1213924 IKFJTVTWHFEWTJ-GGAORHGYSA-N 467.569 5.552 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl 1476571 VOVSYEFSWDCJMS-UHFFFAOYSA-N 490.803 6.020 0 50 JKAA Cc1cccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Br)cc2)CCCC4)c1 2258678 WCEAGCTZUSETCK-UHFFFAOYSA-N 497.483 6.689 0 50 JKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1I 2322742 CBJMIORGLZLJOP-IIBYNOLFSA-N 468.338 5.883 0 50 JKAA C[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(-c2ccccc2)cc1 2439095 YSASMFKHCLMICG-KMRXNPHXSA-N 474.560 5.438 0 50 JKAA Cc1ccc(OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccc(Br)cc23)cc1 2578186 WZSIBAIZRKZQFC-UHFFFAOYSA-N 497.186 6.954 0 50 JKAA O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1ccc(Cl)cc1Cl 2785965 JNRQVPKYCJMHHJ-UHFFFAOYSA-N 456.301 5.783 0 50 JKAA Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2cccc(C)c2C)cc1 2866979 UZWAQHXETREESE-UHFFFAOYSA-N 486.641 6.119 0 50 JKAA CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(OC)c4)ccc3Cl)nc2c1 2986816 RUZYKUKCONUZPE-UHFFFAOYSA-N 465.962 5.846 0 50 JKAA CCN(CC)CCC[C@@H](C)Nc1cc(/C=C/c2ccccc2Cl)nc2cc(Cl)ccc12 3882238 CMLVHSVFSYNMGM-XYDKVEKUSA-N 456.461 7.634 0 50 JKAA in-man O=C(N/C(C(=O)N1CCCCC1)=C(\Sc1ccc(Cl)cc1)c1ccccc1)c1ccccc1 8398268 NBKLGZZWZODJKN-IZHYLOQSSA-N 477.029 6.243 0 50 JKAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@H](CNC(=O)[C@H]2CCOC(C)(C)C2)C4)s1 11782957 UQZXZUZDMVGNFF-PMACEKPBSA-N 463.599 5.396 0 50 JKAA COc1cc(CN(C[C@@H]2CCCO2)C(=O)C2CCCCC2)ccc1OC1Cc2ccccc2C1 12001082 SWUYIGFMZUZEIR-VWLOTQADSA-N 463.618 5.329 0 50 JKAA O=C(Nc1ccc(N2CCC(N[C@H]3CCCc4ccccc43)CC2)cc1)c1ccc2c(c1)OCO2 12242892 DBMHSTXAMFXMKT-SANMLTNESA-N 469.585 5.304 0 50 JKAA Cc1ccc(N2C(=O)c3ccccc3N[C@@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 12447783 HLKQJDAXGSTKME-GDLZYMKVSA-N 463.512 5.606 0 50 JKAA Cc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)NCc3ccc(F)cc3)o2)cc1 12461969 KINPPCIVPBWYSP-UQQQWYQISA-N 454.501 5.481 0 50 JKAA COc1cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)cc1Cl 13880277 WIJHWWCLOKPGQL-UHFFFAOYSA-N 482.049 5.461 0 50 JKAA CC(=O)Nc1ccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)cc1 14996313 KKEUXRNIHRDLFT-MHZLTWQESA-N 493.648 5.441 0 50 JKAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1nc(-c2ccccc2)cs1)C3 20235196 AGWRZAGXFHUBHY-KRWDZBQOSA-N 450.633 5.029 0 50 JKAA COc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1 170612688 XSMQWRUXRRQMTG-HXUWFJFHSA-N 461.905 5.490 0 50 JKAA O=C1CCCN1C[C@H](NC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1cccc(C(F)(F)F)c1 222090819 XCQILSYBCYYQLC-QGGDEUQGSA-N 468.947 5.063 0 50 JKAA O=[N+]([O-])C1=Cc2cc(Br)cc(Br)c2O[C@@H]1c1ccc(Br)cc1 230840560 CYEGQBKPPSAVKF-OAHLLOKOSA-N 489.945 5.725 0 50 JKAA CC1(C)CCCN(CCC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@H]43)C2)C1 253531208 ZRQKIWOCYULNCN-JICFLGHHSA-N 455.683 5.942 0 50 JKAA biogenic Cc1ccc(OC(=S)O[C@@H]2C[C@H]3C=C[C@H]4C[C@@H](OC(=S)Oc5ccc(C)cc5)[C@@H]2[C@@H]34)cc1 257347203 ZPBXGQBEJXNORK-GCERXZDOSA-N 466.624 5.943 0 50 JKAA C[C@@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1cccc(SC(F)(F)F)c1 1875305955 NZSIJGXMYBHAJB-IBGZPJMESA-N 462.459 6.946 0 50 JKAA CSc1cc(C)c(C(=O)N[C@@H](CNC(=O)c2cc3cc(C)c(Cl)cc3[nH]2)c2ccccc2)o1 2325877592 VLKMBLFIAYTBQN-NRFANRHFSA-N 482.005 5.654 0 50 JKAA Cc1c(C(=O)N(C)CCc2cn3ccccc3n2)cccc1-c1cccc(OC2CCCCC2)c1 2325900190 OHSWNKMTPSFTOV-UHFFFAOYSA-N 467.613 6.336 0 50 JKAA CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)nc1C 656858 YAOYIRJUJPZWSX-UHFFFAOYSA-N 451.935 5.749 0 50 JKAA O=C(Nc1c(C(=O)Nc2ccc(Br)cc2)cnn1-c1ccccc1)c1cccs1 751932 NNYMOWHMWCBGPX-UHFFFAOYSA-N 467.348 5.201 0 50 JKAA O=C(Nc1ccc(F)cc1F)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865934 KWZCPGWRNISNHQ-WCQYABFASA-N 462.831 5.789 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C(=O)OC)c1C 997016 KPZIXGGSKYVEAP-UHFFFAOYSA-N 450.560 5.244 0 50 JKAA Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCc2nc3ccccc3c(=O)[nH]2)cc1 1066401 HHMRKEXYHZKCMR-UHFFFAOYSA-N 483.597 5.300 0 50 JKAA COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCc1cccc(F)c1 1112628 OPWCHWYCKLPGDJ-UCQKPKSFSA-N 465.502 5.663 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc(Br)s1 1149838 GZTDJBKMPBOKRZ-OAQYLSRUSA-N 476.779 5.171 0 50 JKAA Cc1cccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 1171267 VCUMCAYFZQYKOJ-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(Cl)c3)c2C(=O)N2CCOCC2)C1 1171272 KEGGTZSKMOPDBE-INIZCTEOSA-N 461.027 5.277 0 50 JKAA COc1cc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)ccc1NC(=O)c1cc2ccccc2o1 1175587 BFKARFWMPQTFCZ-UHFFFAOYSA-N 487.581 5.944 0 50 JKAA COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(Br)cc3)c2)cc1 1196634 NNDYNZNRACERFM-UHFFFAOYSA-N 495.782 5.164 0 50 JKAA COc1cc2c(-c3cc(Br)ccc3O)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 1210898 KTBCABSYGGZKGX-UHFFFAOYSA-N 490.357 6.034 0 50 JKAA O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)c1ccccc1I 1773155 KMPYROKIRMWVPF-UHFFFAOYSA-N 489.165 5.898 0 50 JKAA CCOC(=O)c1c(CSc2nc3ccccc3s2)n(C)c2cc(Br)c(OC)cc12 2203080 WDVNGFKCXWWYRR-UHFFFAOYSA-N 491.432 6.028 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1cccc(Cl)c1Cl 2838533 VKRDPBMIQWQEEA-UHFFFAOYSA-N 487.387 6.035 0 50 JKAA CCCCc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 2855709 NRMUBUSHXAZWSV-UHFFFAOYSA-N 498.648 6.677 0 50 JKAA CCn1nc(C)c(NC(=O)c2cc(-c3cccc(Br)c3)nc3c(Cl)cccc23)c1C 2867837 WDVUVANMUOTKJI-UHFFFAOYSA-N 483.797 6.403 0 50 JKAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)c1 2870555 DQBZOMTWGZZGAH-OAQYLSRUSA-N 482.671 5.697 0 50 JKAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F 2871869 CPENUFRSLKIQSW-UHFFFAOYSA-N 471.312 5.106 0 50 JKAA C[C@@H]1CCCCN1c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 2881693 ZHCJLULBPBQRPT-CYBMUJFWSA-N 454.739 5.576 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1sc2ccccc2c1Cl 2970414 DTCOLPPFOHCFPG-UHFFFAOYSA-N 453.350 7.577 0 50 JKAA COc1ccccc1OCc1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCCC2)cc1 9557271 PDJZOUUBYXHNIJ-UHFFFAOYSA-N 484.600 5.362 0 50 JKAA COc1cccc(C[C@H](C2CCN(Cc3ccc(SC)cc3)CC2)N(C)C(=O)c2ccco2)c1 11784079 KECHKABFNYSUJZ-AREMUKBSSA-N 478.658 5.606 0 50 JKAA O=C(CCCc1ccc(Cl)cc1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 11873488 OXMFFHZHUAAXTA-UHFFFAOYSA-N 453.932 5.525 0 50 JKAA COCc1ccc(C(=O)N2CCOc3c(cc(-c4cc(C)c5cccc(OC)c5n4)cc3OC)C2)o1 12027271 INDCAFSOZPTOTK-UHFFFAOYSA-N 488.540 5.002 0 50 JKAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)c(F)c1 12039985 CPKLCKLJLMTIRN-RUZDIDTESA-N 466.622 5.491 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NC3CCCCCC3)cnc2n1CCc1ccc(OC)cc1 14535741 KQTFLJMLLHAQDM-UHFFFAOYSA-N 478.593 5.167 0 50 JKAA CN(Cc1ccccc1)[C@@H](NC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl 19800063 WJMPRVABRGXKQK-MRXNPFEDSA-N 450.591 5.007 0 50 JKAA O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc3scc(-c4ccccc4)n23)cc1 19800546 NPSQEZDRYNNVCR-UHFFFAOYSA-N 496.411 5.720 0 50 JKAA CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 25578490 HCPSFARKPCRFOB-OAQYLSRUSA-N 458.375 5.334 0 50 JKAA CC(C)CCC[C@@H](C)[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 257348194 CBBTWAWCVXJVTL-IXQAJTQVSA-N 468.744 7.296 0 50 JKAA CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(Cl)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 257358143 RXKYIIACANRIHP-CHONJBBLSA-N 491.200 8.813 0 50 JKAA O=C(NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1ccc2[nH]c3c(c2c1)CCCC3 1775972379 YLFWPBQWVZJGKY-HSZRJFAPSA-N 463.581 5.216 0 50 JKAA CCn1ncc2c(C(=O)Nc3nnc(C(C)(C)c4ccccc4)s3)cc(-c3ccccc3)nc21 1776004321 JHXWHXCWFGZNRM-UHFFFAOYSA-N 468.586 5.548 0 50 JKAA CC(=O)Nc1cccc(N=c2[nH]nc(SCc3c(C)nn(-c4ccccc4)c3Cl)s2)c1 1875258006 ZGFDWEFZDKDBLD-UHFFFAOYSA-N 471.011 5.102 0 50 JKAA COC(=O)c1scc(-c2ccccc2)c1NC(=O)C(O)(c1ccccc1C)c1ccccc1C 1875321115 VEOMINJJTVYSHI-UHFFFAOYSA-N 471.578 5.693 0 50 JKAA CCCc1cc(-c2nc(-c3cc(F)c(N(C)C)c(F)c3)nn2C[C@H]2CCCC2(F)F)n[nH]1 1875348768 CACWEVUYEWFGKW-CQSZACIVSA-N 450.484 5.067 0 50 JKAA CC(C)(C)Cc1nc(-c2cccc(C(=O)Oc3ccc(NC(=O)OC(C)(C)C)cc3)c2)no1 2325776613 BCCUWNQCBQQFDJ-UHFFFAOYSA-N 451.523 5.891 0 50 JKAA Cc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 638206 ACXMFCPFCWFNLW-DNQXCXABSA-N 471.358 5.562 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 954916 OKCAZLJPLIQRNC-UHFFFAOYSA-N 463.748 6.225 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(-c2ccccc2)cc1 1065087 BOUJLBLTLOMIGQ-UHFFFAOYSA-N 451.526 5.161 0 50 JKAA Cc1cc(OC(F)F)ccc1NC(=O)c1cc(-c2ccccn2)nc2c(C)c(Cl)ccc12 1073431 BWXXBKZUDSYUMN-UHFFFAOYSA-N 453.876 6.421 0 50 JKAA Cc1ccc(-c2csc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)o1 1094749 OTRNNXDVOFROJT-UHFFFAOYSA-N 477.567 5.017 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(OCc2ccccc2)cc1 1100126 IATPJROJMFYVNV-UHFFFAOYSA-N 456.464 5.373 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 1119404 BFCRNCGYYDRQAJ-UHFFFAOYSA-N 454.567 5.093 0 50 JKAA CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)Oc2ccc(C(C)C)cc2)cc1 1583667 ANVREEJNGJMLOV-UHFFFAOYSA-N 452.531 8.702 0 50 JKAA in-vitro COc1ccc(-c2c(C(F)(F)F)oc3cc(OCc4ccc(C)cc4)ccc3c2=O)cc1OC 1769153 HDZMVTZRQVSWOO-UHFFFAOYSA-N 470.443 6.383 0 50 JKAA biogenic COc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1799669 KVNPHSHZPMMOJH-UHFFFAOYSA-N 498.479 7.840 0 50 JKAA Cc1cccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4Br)coc3c2)c1 1807399 DLJFLCRYWCADSD-UHFFFAOYSA-N 451.272 5.875 0 50 JKAA CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCC2 1886777 HXTZSAXJVFSQLZ-UHFFFAOYSA-N 456.391 5.908 0 50 JKAA COc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1OC 2373735 SQLQYSCGTLBDIC-UHFFFAOYSA-N 451.526 6.229 0 50 JKAA CCOc1ccc(CC(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)cc1OCC 2735559 LZXJYADQXAZTHJ-UHFFFAOYSA-N 493.412 5.799 0 50 JKAA Cc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccc(Cl)cc2)cc1C 2837666 IQPLUACDMBQWND-UHFFFAOYSA-N 463.006 5.613 0 50 JKAA S=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(Br)cc1Cl 2858354 MYMFPDGANNRSEI-UHFFFAOYSA-N 497.849 6.442 0 50 JKAA COc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1Br 2881053 KULDTOGNGIOLPD-UHFFFAOYSA-N 465.303 5.709 0 50 JKAA COc1ccccc1CCC(=O)N1CCOc2c(cc(-c3ccccc3C)cc2O[C@@H]2CCOC2)C1 11813187 UBFYVCHYJSGDQZ-RUZDIDTESA-N 487.596 5.192 0 50 JKAA COc1cccc(CCN2C(=O)CC[C@@H]3CN(Cc4ccc(-c5ccccc5Cl)o4)CC[C@@H]32)c1 12079305 DMJXLXJYYGILAN-RLWLMLJZSA-N 479.020 5.664 0 50 JKAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N[C@@H](c3ccccn3)C(F)(F)F)cc(NC(C)=O)c21 12125518 DNRYPCRBCDWLEX-QFIPXVFZSA-N 499.468 5.249 0 50 JKAA Cc1ccc2nc(NC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)OCc3ccccc3)sc2c1 13576324 XDSHUSOWUCPMKY-OXJNMPFZSA-N 455.580 5.042 0 50 JKAA COc1ccc(CN[C@H]2CCc3c(sc4ncn(Cc5cc6ccccc6s5)c(=O)c34)C2)cc1 14996955 QRPRUEQPMYYUJC-IBGZPJMESA-N 487.650 5.377 0 50 JKAA CCc1c(C)sc(NC(=S)Nc2c(C)nn(Cc3cccc4ccccc34)c2C)c1C(=O)OC 20191514 UMGBSXYCKHLUOL-UHFFFAOYSA-N 492.670 6.229 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCc1cc(F)c(F)c(F)c1)CC3 20999146 RXJBMMZMWAIDCN-GOSISDBHSA-N 483.559 5.155 0 50 JKAA O=C(COc1ccccc1)N(Cc1ccc(F)cc1)c1ccc(I)cc1 22017196 IMIWMPUUVBKDOT-UHFFFAOYSA-N 461.274 5.043 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3cccs3)ccc2c1NC(=O)c1cccc(C)c1C 55343293 FKFRLWIEGDQCMF-QGZVFWFLSA-N 493.654 6.207 0 50 JKAA CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138216491 BALQHTAUOZEFSF-CPLUKWAASA-N 469.603 5.575 0 50 JKAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245309769 GEQAKVQGBSMXMJ-CGXNFDGLSA-N 469.368 5.124 0 50 JKAA C[C@@H]1[C@@H](c2ccccc2Oc2cccc(C(F)(F)F)c2)c2cc3c(cc2O[C@]1(C)O)OCO3 251999733 MBCSENMNAYNPJH-HMCSHOMXSA-N 458.432 6.095 0 50 JKAA Cc1ccc2nc(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)[nH]c2c1 253614983 PNDIQIYGAYXTNR-IQAZCUSPSA-N 462.722 7.460 0 50 JKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)c5ccc(Br)o5)CC[C@]43C)[C@H]1CCC2=O 257347976 AEFCGVLOWYXNQU-MGOMWEHNSA-N 463.412 6.179 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc(SC)cc3)CC2)N(C)Cc2ccccn2)c1 299772245 TVQQFYRHYKCCLU-MUUNZHRXSA-N 489.685 5.408 0 50 JKAA O=C(Nc1ccc2c(c1)CCCC2=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl 1875279511 QRHRVSBQUOHRQG-UHFFFAOYSA-N 495.000 5.253 0 50 JKAA Cc1onc(-c2cccc(Cl)c2)c1C(=O)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1 1875347873 YEDKNEKNHOSJBM-UHFFFAOYSA-N 482.971 6.145 0 50 JKAA Cc1cccc2c1O[C@H](c1nc(-c3ccc(N4CCCCC4)cc3)nn1CCC(F)(F)F)C2 1875348249 KMYRSHYUJWOYKK-NRFANRHFSA-N 456.512 5.872 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc2c1CCC2 646993 KUVPRGXXBBAXFR-WBMJQRKESA-N 494.495 5.116 0 50 JKAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)c(C)c1 673779 RFPWCJCQXMNITM-UHFFFAOYSA-N 474.582 5.583 0 50 JKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c1 827172 AEGZQEBCWZPNSK-UHFFFAOYSA-N 498.586 6.163 0 50 JKAA O=C1CN(C(=O)c2ccccc2Cl)[C@@H](c2ccccc2Cl)c2cc(Br)ccc2N1 845424 ZNDYCJFVGYMKKM-NRFANRHFSA-N 490.184 5.940 0 50 JKAA Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Br)c2)sc1C 1119610 PREXBFIPXDSJGW-GOSISDBHSA-N 467.344 5.379 0 50 JKAA Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OCC(=O)c3ccccc3Cl)c1)C2=O 1120679 ZERXFYVJBJGNHC-UHFFFAOYSA-N 484.895 5.037 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(C)cc2)cc1 1209599 QODKFCVJOYHRMT-UHFFFAOYSA-N 461.008 5.204 0 50 JKAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OCC(=O)c1ccc(F)cc1 1464057 RQAWGCLJMQSMEF-UHFFFAOYSA-N 460.457 5.194 0 50 JKAA biogenic COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4cccc(F)c4)ccc3c2=O)cc1OC 1777178 UTKMYSLYJUWRNZ-UHFFFAOYSA-N 488.389 5.854 0 50 JKAA O=C(Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1)c1cccc2c1C(=O)c1ccccc1-2 2051117 NTSACQIDJOUUKX-UHFFFAOYSA-N 470.553 6.845 0 50 JKAA COC(=O)c1sc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(C(=O)OC(C)C)c1C 2090084 FXHBQWCHWHSPIA-UHFFFAOYSA-N 476.938 5.277 0 50 JKAA O=C(Oc1c(F)cccc1F)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 2519694 AMGUBHXQOAZNSE-UHFFFAOYSA-N 450.435 5.743 0 50 JKAA COc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(Oc4ccccc4)c3)c2C)cc1OC 2763985 BMJHFWXAARIXJZ-UHFFFAOYSA-N 457.530 5.610 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccccc2Br)cccc1-c1nc2ccccc2o1 2978538 QPLNQNGACWSMGI-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA Cc1ccccc1NS(=O)(=O)c1cccc2c(S(=O)(=O)Nc3ccccc3C)cccc12 2978820 DAUBGSAADHJDRX-UHFFFAOYSA-N 466.584 5.058 0 50 JKAA O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1CCOc1ccc(Cl)cc1 2984666 PZMSKLLWYKNGRK-UHFFFAOYSA-N 455.739 5.558 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c1 3053003 JNKDAEYHKWPQDL-MRXNPFEDSA-N 499.678 6.023 0 50 JKAA CC(=O)Nc1cc(C(=O)N2CC[C@@H](c3ccc(F)cc3)C2)c2c(c1)nc(C)n2Cc1ccccc1 12183005 XKTJRJYOGAAPGT-JOCHJYFZSA-N 470.548 5.120 0 50 JKAA CO[C@@H](c1ccc2c(c1)CN(C(=O)CCc1ccc3c(c1)OCO3)CCO2)C1CCCCC1 12218343 CDYURCLABFVPIO-HHHXNRCGSA-N 451.563 5.037 0 50 JKAA COc1cc([C@H]2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)ccc1OCc1ccccc1Cl 12419562 CZLKTXQPFNARSF-GOSISDBHSA-N 461.901 5.210 0 50 JKAA COc1ccc(CN(C(=O)c2cccc(-n3nc(C)cc3C)c2)C2CCCC2)cc1OC(C)C 15004901 HEQSONXSWGRLGD-UHFFFAOYSA-N 461.606 5.870 0 50 JKAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1cccc2ccccc12 15769725 KTZAWFAHCKFTSM-MYYYXRDXSA-N 498.991 5.851 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1 16156355 FSNAYZGFIXXHRB-UHFFFAOYSA-N 484.643 5.091 0 50 JKAA COc1ccc(-n2c(SCc3ccccc3)nc3ccc(Br)cc3c2=O)cc1 16447748 VKPKWVZOAUGOKB-UHFFFAOYSA-N 453.361 5.449 0 50 JKAA CCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 20176876 UQXVITHVKYPSLQ-UHFFFAOYSA-N 467.616 5.036 0 50 JKAA O=C1C[C@@H](C(=O)N2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3)CC2)C2(CCCCC2)O1 20293793 XGYJPYWALLXKMN-VWLOTQADSA-N 496.611 5.178 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 25576277 AIGWYVWIPQQCEG-UNMCSNQZSA-N 474.185 6.998 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C(=O)c2ccc(C)cc2)cc1 25577658 ISMNVDQZCRUTBB-WIOPSUGQSA-N 467.352 6.063 0 50 JKAA COc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 25783000 OLTOSOWHDAKRMJ-NFBKMPQASA-N 469.766 6.353 0 50 JKAA COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C3c4ccccc4C(c4ccccc43)[C@@H]12 101044599 HYIZFZJBTACCLR-DXOXMVMBSA-N 468.207 6.171 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]5[C@]6(C)CCC[C@](C)(C(=O)O)[C@@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)cc1 239433572 YAHGOSRWKWIBRM-MOMPHSKHSA-N 489.656 6.010 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@H]3C4=C[C@]31CCCCCCCCC4)C2 257357569 OXQFYYLJPQMQQP-DRUSAINKSA-N 463.666 5.932 0 50 JKAA Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCN(c3ccccc3)C(C)C)CC2=O)c(C)c1 334161375 ANJXATGAAUFYFK-XMMPIXPASA-N 466.629 6.089 0 50 JKAA Cc1ccc2c([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(Cl)(Cl)Cl)c[nH]c2c1 1776002431 BERKMCFIQOJSPO-INIZCTEOSA-N 452.190 5.520 0 50 JKAA Cc1ccc(Oc2ccc(-c3nnc(NC(=O)c4ccc(Br)cc4)s3)cc2)cc1C 1857800524 BZLIRTKVLLNCSV-UHFFFAOYSA-N 480.387 6.629 0 50 JKAA Cc1ncsc1-c1ccc(-c2noc(-c3cc(NC(=O)NC(C)(C)C)ccc3Cl)n2)cc1 1875353105 WSGYWOXCCGMWGI-UHFFFAOYSA-N 467.982 6.409 0 50 JKAA O=C(Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1 2325872647 ICVOFYKYEWRURO-UHFFFAOYSA-N 492.501 5.593 0 50 JKAA Cc1ccccc1N(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(Cl)cc1 1059402 BXMKBXGALDVWNV-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)S(C)(=O)=O)cc1C 1149836 WLSJQJNUTPNSTP-UHFFFAOYSA-N 460.958 5.314 0 50 JKAA Cc1sc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)nc1-c1ccccc1 1167422 HYIZLOCJERWFHR-UHFFFAOYSA-N 492.626 5.690 0 50 JKAA COc1cc(NC(=S)NC(=O)c2cccc(C)c2)ccc1NC(=O)c1cc2ccccc2o1 1174090 FLKFKZHDQBFSMF-UHFFFAOYSA-N 459.527 5.129 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2ccncc2)cc1 1244688 OFZQVIJHKUEDGO-UHFFFAOYSA-N 477.593 6.036 0 50 JKAA Cc1c(/N=c2\scc(-c3ccc(Cl)cc3)n2C(C)(C)C)c(=O)n(-c2ccccc2)n1C 2304204 UYRCOLIZSRGSJZ-RWEWTDSWSA-N 453.011 5.655 0 50 JKAA CC(C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 2508576 IROSCVVUHCVXLL-UHFFFAOYSA-N 463.990 5.893 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4c5ccc(F)cc5CC[C@@H]4C)c3n2)cc1 2769868 CBFUZYOIYLUZMK-HNNXBMFYSA-N 450.464 5.763 0 50 JKAA Cc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)sc2c1 2773476 YMYUOOYNIZEOBM-UHFFFAOYSA-N 463.993 5.373 0 50 JKAA CCCCOc1cccc(-c2cc(C(=O)Nc3ccc(F)c(F)c3F)c3ccccc3n2)c1 2789321 BHHDLGMNVRFRHO-UHFFFAOYSA-N 450.460 6.750 0 50 JKAA O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-c2ccc(Br)cc2)o1 2840108 SOVXJPYIEGSHKH-UHFFFAOYSA-N 461.743 5.451 0 50 JKAA O=C(Nc1cc(Br)ccc1O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 2877031 XFIJNYXRSLVUTN-CXAGYDPISA-N 481.272 5.264 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3o2)cc1Cl 2981763 IMNUHGNJVDEYKH-UHFFFAOYSA-N 468.893 5.435 0 50 JKAA COc1cc(-c2ccc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)o2)c(OC)cc1Cl 3004247 FWHHODSFNQMIMC-AFPJDJCSSA-N 466.946 5.004 0 50 JKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 8455350 DTXFEEUVMGCCRQ-UBGYBRKNSA-N 482.436 7.195 0 50 JKAA Cc1cccc2cc(CN(CCc3ccc(F)cc3)C(=O)C3CCC3)c(N3CCC[C@@H](O)C3)nc12 11881974 XTEZJANQFMYXOW-AREMUKBSSA-N 475.608 5.015 0 50 JKAA Cc1cc(C(=O)Nc2ccccc2-c2nc(CNC(=O)[C@@H]3CC(=O)c4ccccc43)c(C)o2)c(C)o1 11995631 LYCOVNDHUICEAZ-JOCHJYFZSA-N 483.524 5.099 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)[C@@H](OC)c3ccccc3)CC2)c1 12150292 BLFPVRXZQAPLEC-NDEPHWFRSA-N 494.595 5.308 0 50 JKAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cccc3ccccc23)cc1OCC1(C)COC1 12183162 KRRNDQXBZKLPGF-HSZRJFAPSA-N 475.585 5.085 0 50 JKAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCCc5ccc(F)cc5)cc4c3)CC2)cc1 12278373 VXMXZRBQMVTKBH-UHFFFAOYSA-N 486.587 5.336 0 50 JKAA Cc1c(C(=O)NC[C@H](C)Oc2cccc(CN(C)Cc3cscn3)c2)[nH]c2ccc(Cl)cc12 12279667 CEHIKZWPUMTTOY-INIZCTEOSA-N 483.037 5.416 0 50 JKAA CC[C@H](NC(=O)[C@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1)c1cccs1 12282027 FFCBEUJDTACGKZ-RISCZKNCSA-N 491.997 5.262 0 50 JKAA O=S(=O)(c1ccc(F)cc1F)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 15002847 RFIWAOPVRIOKGU-NRFANRHFSA-N 493.597 5.018 0 50 JKAA COC[C@@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccccc1F)C2 15071105 BHOQSOCKDTWBQX-JLCFBVMHSA-N 486.996 5.093 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1OC 19912470 BBYARQBXLFIVMA-HYBUGGRVSA-N 483.337 5.848 0 50 JKAA Cc1cc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)n(C2CCCC2)n1 20615894 RZYMFAMYPZVASS-UHFFFAOYSA-N 459.497 5.978 0 50 JKAA O=C(C[C@H](c1cccc(O)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCCCC1 253408211 KMZGWHAQIXJEAF-OAQYLSRUSA-N 485.536 5.111 0 50 JKAA biogenic CC1(C)CCCN(CCC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@H]43)C2)C1 253531207 ZRQKIWOCYULNCN-FJVGZJBFSA-N 455.683 5.942 0 50 JKAA biogenic CCC(CC)C(=O)N1CCOc2c(cc(-c3ccc(C)s3)cc2OC[C@H]2CCCN(C)C2)C1 299771146 TVVNHUWFAGJCOB-FQEVSTJZSA-N 470.679 5.601 0 50 JKAA COc1ccc2occ([C@H]3C4=C(O)N(C(C)=O)CC4=Nc4cccc5c4c3cn5CC(C)C)c(=O)c2c1 888090397 WOUKMKFUXMENNF-VWLOTQADSA-N 497.551 5.262 0 50 JKAA 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]3O[C@]4(CC[C@@H](C)CO4)[C@@H](C)[C@@H]32)C1 1848443565 CVKZWRTYHCDWTE-ZDXCAFQKSA-N 472.666 5.544 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(-c3nnc(NC(=O)[C@H]4C[C@@H]4c4cccs4)s3)o2)cc1 1857800955 UQLZCNHMZJNBQB-HOTGVXAUSA-N 465.556 5.446 0 50 JKAA Cc1c(-c2nc(-c3ccc(NC(C)(C)C)cn3)nn2[C@H]2C[C@H](C)O[C@H](C)C2)cnn1C1CCCC1 1875347913 WCDYOYPKWMTNIR-OPMZPASUSA-N 477.657 5.966 0 50 JKAA O=C(Nc1ccc(Cn2cnc3ccccc32)cc1)c1ccccc1OCc1ccc(F)cc1 2325873477 INFRAYDSUURHSY-UHFFFAOYSA-N 451.501 6.055 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3N2)cc1OC 674822 ZDCPIAMBTSTQSJ-IFXJQAMLSA-N 496.873 5.172 0 50 JKAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc(-c4ccccc4)cc3)C[C@H]21 694680 RVAOEWRNIYVVTF-AREMUKBSSA-N 460.533 6.597 0 50 JKAA COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 900835 HMIJVMUCOUQKOL-GFCCVEGCSA-N 467.900 5.944 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc2Cl)cc1 1050368 GXMYTOQZCVIHLD-UHFFFAOYSA-N 479.783 5.464 0 50 JKAA O=C(c1ccco1)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccco1 1077324 GVPICGGPBWNZBL-NRFANRHFSA-N 483.911 6.026 0 50 JKAA Cc1cc(OCc2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)ccc1Cl 1124866 XBWYZYISBKRPLY-UHFFFAOYSA-N 481.021 5.622 0 50 JKAA COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)c1 1140624 KMTWWGPTKBQKAE-UHFFFAOYSA-N 485.487 5.144 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(SC)cc2)cc1 1186059 SAJXLEJONHDRHH-UHFFFAOYSA-N 484.643 5.258 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 1230644 DURPXWZRZMKBPA-UHFFFAOYSA-N 452.354 6.229 0 50 JKAA Cc1c(NC(=O)c2ccccc2I)cccc1-c1nc2ccccc2s1 2056935 OLUOJKGNICPLHG-UHFFFAOYSA-N 470.335 6.129 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(-c2ccccc2)cc1 2589986 CKESBVRPYBUKDN-UHFFFAOYSA-N 465.534 5.994 0 50 JKAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Oc3ccc(-c4cnc5ccccc5n4)cc3)cc2)cc1 2834843 KXQBYHNLYCBOTJ-UHFFFAOYSA-N 494.572 5.798 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccc(Cl)cc1 2859714 BOGHQTZHQXNDQY-UHFFFAOYSA-N 486.222 5.765 0 50 JKAA COc1c(C)cc(Br)cc1C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 2860658 JWAXBBBOQRPQCW-UHFFFAOYSA-N 464.315 5.792 0 50 JKAA C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[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]12 3941105 WCGUUGGRBIKTOS-RIRGMOJXSA-N 456.711 7.090 0 50 JKAA biogenic,in-vitro Clc1c(Cl)c(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl 8437741 ONXPZLFXDMAPRO-UHFFFAOYSA-N 498.662 9.888 0 50 JKAA biogenic,in-vitro Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2ccccc2F)N(Cc2ccccc2Cl)C3=O)cc1C 8845342 WALFYEPSFBZORV-RUZDIDTESA-N 461.924 5.937 0 50 JKAA COc1cc(/C=C/C(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@@H]2C)cc(OC)c1OC 8964776 XJFHUTJCTVYBPI-QRPJWUGOSA-N 458.558 5.704 0 50 JKAA biogenic Cc1c(C(=O)N[C@H](c2ccccc2)c2ccco2)sc2ncnc(NCCc3ccccn3)c12 11913573 NUAVZFREFUSOJL-JOCHJYFZSA-N 469.570 5.162 0 50 JKAA O=C(Cc1ccccc1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 12040121 YSZJXMMYVBCGNG-AREMUKBSSA-N 492.015 5.919 0 50 JKAA O=C1c2ccccc2/C(=C/c2ccccc2)N1CCN1C(=O)c2ccccc2/C1=C/c1ccccc1 13879854 CYBWKXCVRSNZST-DHQAUHHZSA-N 468.556 6.295 0 50 JKAA COc1ccc(C(=O)N(Cc2cccc(OCc3ccc(F)cc3)c2)C2CCCC2)cc1OC 14954495 OGRCXPHFYHNZRX-UHFFFAOYSA-N 463.549 6.007 0 50 JKAA O=c1c2cc(I)ccc2nc(/C=C\c2ccccc2Cl)n1-c1ccccc1 15836872 VWLLRRGOJOZKCB-RAXLEYEMSA-N 484.724 5.814 0 50 JKAA Cc1ccc(NC(=O)COc2ccccc2C(=O)NC23CC4CC(CC(C4)C2)C3)c(Br)c1 16381961 LBPQFKINEATIFG-UHFFFAOYSA-N 497.433 5.474 0 50 JKAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 20562545 WUXHFAGERJAIAX-RBUKOAKNSA-N 457.954 6.517 0 50 JKAA CC(=O)n1cc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)c2ccccc21 25578127 VIYRZWNYJGMYES-RSXGOPAZSA-N 476.363 6.851 0 50 JKAA Clc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2N=CNC2=N3)c1 25783968 AROZNQQYOMHVHB-SFTDATJTSA-N 453.354 5.859 0 50 JKAA Cc1ccc(C)c(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)c1 32516064 KZQYXJIDAAFMTK-XCZPVHLTSA-N 494.054 5.188 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 100721659 JCMZHKDSHQCMEQ-SHQCIBLASA-N 497.934 5.720 0 50 JKAA COc1ccc(C(=O)[C@H](C(=O)CCC(=O)Nc2ccc(C)c(C)c2)c2ccc(OC)cc2)cc1 100721968 JLUZYOAHEFUSSK-MHZLTWQESA-N 459.542 5.275 0 50 JKAA CCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCCC)s4)s3)s2)s1 138219808 KGJQHEPGNCWZRN-UHFFFAOYSA-N 498.848 11.179 0 50 JKAA in-vitro CCCCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(C(C)(C)C)cc2)cc1 239378397 OQZQVVBLRPEWEC-YTMVLYRLSA-N 454.614 7.405 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4ccc(OCc5ccccc5)cc4)Oc4ccccc4[C@H]3C2)cc1 239425782 VFVWJSVGVUBFHE-VEEOACQBSA-N 476.576 6.907 0 50 JKAA CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1C1CCCCC1 242522434 ISXRGHCHCYWYQC-QONNDPFASA-N 477.605 5.465 0 50 JKAA Brc1cc2c(cc1[C@H]1Nc3ccccc3C(c3ccccc3)(c3ccccc3)O1)OCO2 253471541 UWPXZKDDUXUTAD-SANMLTNESA-N 486.365 6.611 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(OC(C)=O)C1 257347435 HWGLLOQQLAABPK-VRCOGIHNSA-N 496.732 7.587 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@@H](C)C(C)C)C3=CC[C@@]2(OC(C)=O)C1 257347436 HWGLLOQQLAABPK-XKNGMQIJSA-N 496.732 7.587 0 50 JKAA C[C@@H](c1ccccc1)[C@@H](C)NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861929 CXRQBECVTVIIFD-NHCUHLMSSA-N 461.569 5.464 0 50 JKAA COc1cc(NCc2ccc(OCc3c(F)cccc3Cl)c(OC)c2)ccc1NC(=O)C(C)C 624379 GZOVILIBGMBJDQ-UHFFFAOYSA-N 486.971 6.282 0 50 JKAA Cc1ccc(NC(=O)COC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 706308 VXSKQKXJQHWYON-UHFFFAOYSA-N 469.566 5.393 0 50 JKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 959243 NEEZHELSMNQNQA-UHFFFAOYSA-N 463.584 5.000 0 50 JKAA COc1cc(NC(=O)c2sc3ccccc3c2Cl)ccc1NC(=O)c1cc2ccccc2o1 1080854 BLWLECVDDDFYQW-UHFFFAOYSA-N 476.941 6.814 0 50 JKAA CCN(CC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N(CC)CC)cc3)nc2)cc1 1139099 ZXMLWQLZQHSEGP-UHFFFAOYSA-N 459.594 5.279 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)cc(Br)c1OCc1ccccc1F 1182639 MGGKHEGBLVODRF-WQRHYEAKSA-N 480.355 5.622 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1Cn1nnc2ccccc21 1190633 PTJLXLAFESCYAX-NDEPHWFRSA-N 475.552 5.255 0 50 JKAA aggregator CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 1214294 YRWASJQZGWDIDD-GOSISDBHSA-N 451.331 5.077 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1C 2429485 NVAWWHYWZHAWPF-UHFFFAOYSA-N 467.550 6.092 0 50 JKAA Clc1ccc(NCc2nn3c4c(c(-c5ccc(Br)cc5)cn24)CCCC3)cc1 2597867 TXNPWUMFIMFGGI-UHFFFAOYSA-N 455.787 6.167 0 50 JKAA Cc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)C[C@@H]2C)c1 2714059 LNIBIXISPIIHMY-QHCPKHFHSA-N 459.597 6.111 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c1 2843910 QFSQYFDRBQTRFX-UHFFFAOYSA-N 484.002 5.761 0 50 JKAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(C)nn4-c4ccccc4)cc3n2)c1 2879542 XMIYYCZLVMIGBC-UHFFFAOYSA-N 492.461 5.170 0 50 JKAA CCCOc1ccc(Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1 2980398 UVDRWAKVRZOPPZ-UHFFFAOYSA-N 457.349 6.211 0 50 JKAA CCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)NC2CCCCC2)CCCCC3)cc1OCC 8455264 SGKKLONPPSSSIR-UHFFFAOYSA-N 498.689 6.058 0 50 JKAA O=C(c1cccc(N2CCCC2=O)c1)N1CCC(n2c(COc3ccccc3)nc3ccccc32)CC1 11789424 OBWSNVNJBKQDQC-UHFFFAOYSA-N 494.595 5.219 0 50 JKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1 12380925 XOULMGUOOCYJTN-IYBDPMFKSA-N 473.356 5.805 0 50 JKAA O[C@@H](CNCc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 13563665 KFFZTNPHTGLILJ-SFHVURJKSA-N 488.223 5.470 0 50 JKAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1 14974021 VPZCGLYIQFPGFB-VWLOTQADSA-N 492.019 5.059 0 50 JKAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cccc(SC)c2)CC1 15063126 JKPAOQARXLRNOD-UHFFFAOYSA-N 451.596 5.095 0 50 JKAA O=C(Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)c1cccs1 18155671 GOBKQBPQXOUPKR-TXFWVUOCSA-N 477.541 5.364 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1OC 25579093 SOGKPPIQHGASKD-GBXCKJPGSA-N 465.347 5.709 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4ccccc4Cl)Oc4ccc(Br)cc4[C@H]3C2)cc1 245241959 UWBVNWRQACOBGN-VWNXMTODSA-N 483.793 6.744 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc4ccccc4c3)cc(O)c2C(=O)O1 254307664 HGXOCQPCCRQXJJ-FQEVSTJZSA-N 458.554 6.606 0 50 JKAA biogenic COc1ccc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2ccc3cccnc3c2O)cc1 1848442543 AENIZIUUCGKJBA-RUZDIDTESA-N 465.553 5.311 0 50 JKAA CSc1cccc(Nc2ccc(NC(=O)N[C@@H](C)c3nc(C(F)(F)F)cs3)nc2)c1 1875327945 QOQVWLNLLBDRGO-NSHDSACASA-N 453.515 5.905 0 50 JKAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl 805478 MRSXNSNEAWZTBR-UHFFFAOYSA-N 465.756 5.156 0 50 JKAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)n1 945483 YVXPTZKSWBKBEZ-UHFFFAOYSA-N 472.979 5.015 0 50 JKAA CCCC(=O)N1c2ccccc2-c2nnc(SCC)nc2O[C@@H]1c1cc2c(cc1Cl)OCO2 1132168 CZWREPWQHOWCGZ-JOCHJYFZSA-N 484.965 5.257 0 50 JKAA O=C(N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 1232064 UBTMGADNSFDONS-CQSZACIVSA-N 496.026 5.547 0 50 JKAA COc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1 2079229 VGXKRBRYEBIYNS-UHFFFAOYSA-N 476.326 5.713 0 50 JKAA CCOC(=O)c1c(NC(=S)NC(=O)c2cc(SC)ccc2Cl)sc2c1CCCCC2 2108574 DZTNYZKEOUFIIR-UHFFFAOYSA-N 483.080 5.696 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3cccc(C(=O)O)c3)c3ccccc3n2)c1 2777221 ODFHDIHEMSTFGH-UHFFFAOYSA-N 499.592 5.762 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(-c5ccccc5)cc4)c3)oc2c1 2847756 JMVYUIZGLAYXKE-UHFFFAOYSA-N 477.589 6.905 0 50 JKAA Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Oc2ccccc2)c1)N(c1nccs1)C3=O 2856171 XIELFCRULJEEIQ-QHCPKHFHSA-N 466.518 6.100 0 50 JKAA Clc1c(Cl)c(Cl)c(Sc2c(-c3ccccc3)nc3ccccn23)c(Cl)c1Cl 2973710 ZCIYSOXMSRZCEJ-UHFFFAOYSA-N 474.627 8.420 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)cc1 2979646 MLXUUIFETJKSKN-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1cccc(Cl)c1Cl 2982532 BOXNOJGPRDZTLW-UHFFFAOYSA-N 452.124 7.361 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C 2994844 DDBJHVYTOXFUOL-UHFFFAOYSA-N 479.989 6.209 0 50 JKAA CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(=O)OCC)oc2cc1OC(C)=O 3111517 SMKPWXUROKDVDX-UHFFFAOYSA-N 451.500 5.124 0 50 JKAA CC(C)(C)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 3831511 GUGOEEXESWIERI-SSEXGKCCSA-N 471.685 6.446 0 50 JKAA biogenic,world CCC(C)(c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1 4551993 OPMFRLXVNVFULP-UHFFFAOYSA-N 450.534 6.841 0 50 JKAA O=c1c2cc(I)ccc2nc(/C=C/c2ccccc2)n1Cc1ccccc1 8837405 UDGHNOIVSOAYAX-SDNWHVSQSA-N 464.306 5.220 0 50 JKAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 9846161 SMWMWYQMUDBNFI-UHFFFAOYSA-N 497.060 5.012 0 50 JKAA Cn1c(=O)c(C2=NN(C(=O)c3ccco3)[C@H](c3ccco3)C2)c(-c2ccccc2)c2cc(Cl)ccc21 9971635 FTPMYVVAUKIMHS-QFIPXVFZSA-N 497.938 6.036 0 50 JKAA COC[C@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2 15071103 BHOQSOCKDTWBQX-FPTDNZKUSA-N 486.996 5.093 0 50 JKAA CCCC[C@H](CC)COC(=O)CCCCCCCCCCC(=O)OC[C@@H](CC)CCCC 31771213 MTPSFISGWJGUGN-UIOOFZCWSA-N 454.736 8.407 0 50 JKAA in-vitro COc1ccc(C(=O)NC2CCC(CC3CCC(NC(=O)c4ccc(OC)cc4)CC3)CC2)cc1 51498727 YOGRGWXSCQKMLV-UHFFFAOYSA-N 478.633 5.371 0 50 JKAA CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1 82092694 QFJUYMMIBFBOJY-UXZRXANASA-N 476.742 5.712 0 50 JKAA biogenic S=c1n(CN2CCC[C@H]3CCCC[C@H]32)nc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 229999397 SZCSMJCCQBHWHP-IFMALSPDSA-N 462.619 5.470 0 50 JKAA Cc1ccccc1[C@@H](C)c1noc(C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)n1 238882046 BZSXNDHCCFKOEQ-OAHLLOKOSA-N 480.417 5.405 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OC)c(Br)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248178219 BOVSVCUIZZRMRD-QPPBQGQZSA-N 499.792 6.362 0 50 JKAA COc1ccc2occ([C@@H]3CC(=O)Oc4c3c(C)cc3oc(=O)cc(-c5ccccc5)c43)c(=O)c2c1 253400674 FCCJYXCBERYDFG-IBGZPJMESA-N 480.472 5.324 0 50 JKAA biogenic CC(=O)OC[C@@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]23C)O1 253610412 SYAZYBRDBNTORM-AKUGUVDNSA-N 498.704 6.759 0 50 JKAA O=c1c(-c2c(-c3ccc4c(c3)OCO4)oc3c2c(=O)oc2ccccc23)c(O)oc2ccccc12 888090133 DKWSEJBFBVPDBB-UHFFFAOYSA-N 466.401 5.414 0 50 JKAA O=C(N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1)c1cc2cc(C(F)(F)F)ccc2s1 1775971962 PDIJHJZDCNADCP-RHDGDCLCSA-N 472.532 5.865 0 50 JKAA COc1c(C)cnc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1C 1875302233 GJUILONQQCXGOS-RUZDIDTESA-N 491.463 5.212 0 50 JKAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccc1C 633829 ATTWQYQYRPHWMA-UHFFFAOYSA-N 467.339 5.045 0 50 JKAA CSc1ccccc1NC(=O)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F 646954 QDVQUHZBIPFPKK-FZMZJTMJSA-N 456.877 5.764 0 50 JKAA COc1ccc(C(=O)[C@H](OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c2ccccc2)cc1 1121758 QAYSKRUIVVWCHV-HHHXNRCGSA-N 491.499 5.277 0 50 JKAA COC(=O)c1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 1159182 XETWIOTYQQXTIC-QFIPXVFZSA-N 456.527 5.121 0 50 JKAA O=C(CSc1nsc(SCC(=O)Nc2ccc(Cl)cc2)n1)Nc1ccc(Cl)cc1 2025437 JHDHFIPTMGJXPK-UHFFFAOYSA-N 485.443 5.307 0 50 JKAA Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 2260258 WHEBEUSLYIDAQR-UHFFFAOYSA-N 494.418 5.439 0 50 JKAA C[C@@H](CNC(=O)C1c2ccccc2Oc2ccccc21)NC(=O)C1c2ccccc2Oc2ccccc21 2768028 MOCRYTBZOJMDTA-IBGZPJMESA-N 490.559 5.483 0 50 JKAA Cc1nn(Cc2ccc(-c3nc4c5c(C)c(C)sc5ncn4n3)cc2)c(C)c1Br 2808154 ALIXYNAXEVMOJF-UHFFFAOYSA-N 467.396 5.247 0 50 JKAA COc1ccccc1N1C(=O)c2ccccc2N[C@]12C(=O)N(Cc1ccccc1F)c1ccccc12 2999116 USRZQXABGJNUOT-LJAQVGFWSA-N 479.511 5.306 0 50 JKAA CC(C)Oc1ccc(CN(C(=O)c2ccc(-c3ccccc3)cc2)[C@H]2CCCCNC2=O)cc1 12052840 LEYXSIWXTJEULA-MHZLTWQESA-N 456.586 5.452 0 50 JKAA Cc1cc(=O)c(C(=O)NCC(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccn1)C2 12134849 HCIGTJTWFMPLKO-QFIPXVFZSA-N 487.547 5.335 0 50 JKAA COCCCN(Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3)C(=O)C1CCCCC1 12245458 APAHIGIIPYQLLS-UHFFFAOYSA-N 466.603 5.637 0 50 JKAA CCOc1cc(C(=O)Nc2nn(CC)c3nc4cc(C)ccc4cc23)cc(OCC)c1OCC 12413749 FDEAJNYLJRUJEH-UHFFFAOYSA-N 462.550 5.361 0 50 JKAA Oc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1Br 15016258 ZEUJHWUUSZVNFY-OAQYLSRUSA-N 493.386 5.802 0 50 JKAA COC(=O)c1ccc(CN2CCC(c3ncncc3-c3cccc(C(F)(F)F)c3)CC2)cc1 19225554 IBIIIOHYWLEFQZ-UHFFFAOYSA-N 455.480 5.329 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Br)cc2)cc1 19893807 JGWVGCMSZDVOCI-JTHBVZDNSA-N 453.767 6.653 0 50 JKAA FC(F)(F)c1cccc(-c2cn[nH]c2[C@H]2CCCN(Cc3cccn3-c3nccs3)C2)c1 20272096 YJAILJMXSWNBEB-KRWDZBQOSA-N 457.525 5.722 0 50 JKAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(c2cccc(Cl)c2)CC1 20437396 OZFCHGRZHYKPRN-UHFFFAOYSA-N 463.368 5.566 0 50 JKAA COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1Br 25583261 QMEIWQGMWVGANY-NFBKMPQASA-N 453.311 5.839 0 50 JKAA COc1ccc(Cl)cc1CN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 54290420 YPGLBIWGQIQXPO-UHFFFAOYSA-N 468.985 5.482 0 50 JKAA O=C(N[C@@H](Cc1cc(Cl)ccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 66055173 VKWVAMUOEUIASD-QFIPXVFZSA-N 456.325 5.528 0 50 JKAA in-vitro CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 101359034 MJRCEDLKCFAVGE-NQPYUKKHSA-N 475.544 5.287 0 50 JKAA C/C(=C/C=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 409414451 WIDIORLKUZCAMX-CAZAMKQQSA-N 492.747 9.005 0 50 JKAA CCCC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 1772492018 FIZHQYRFEXOULK-KQUBWBOXSA-N 483.737 6.326 0 50 JKAA CCOC(=O)c1cc2ccccc2nc1NC(=O)Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1 1875351328 SBZNSUJIOWIWGD-UHFFFAOYSA-N 493.519 5.591 0 50 JKAA O=C(NCc1ccc(Nc2ncnc3ccc(C(F)(F)F)cc23)cc1)c1ccc(C(F)(F)F)cc1 1875351990 PDEQZYWJGWFRCR-UHFFFAOYSA-N 490.407 6.341 0 50 JKAA COc1ccc(NC(=O)CSc2nc3scc(-c4ccco4)c3c(=O)n2-c2ccccc2)cc1 1100430 AWKQJISBAZXFRG-UHFFFAOYSA-N 489.578 5.447 0 50 JKAA Cc1ccc(C)c(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 1191544 ZARMXSJKQPCNJX-UHFFFAOYSA-N 477.413 5.122 0 50 JKAA COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)CCc4ccccc4)ccc3c2=O)cc1 1769167 VXLIQPQRVOLBKL-UHFFFAOYSA-N 484.426 6.151 0 50 JKAA C[C@@H]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCC(=O)c4ccccc4)n32)C1 2296830 ZQZLUEVYVQDTCH-MRXNPFEDSA-N 486.622 5.195 0 50 JKAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)cc3N2)c1 2876410 RUXPMPYXJKRNGJ-WIYYLYMNSA-N 456.468 5.145 0 50 JKAA Cc1ccc(N[C@@H](NC(=O)c2ccccc2I)C(Cl)(Cl)Cl)c(C)c1 3137390 YTUKHVRZFXTCIV-INIZCTEOSA-N 497.591 5.446 0 50 JKAA C[C@@H]1[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)CC[C@@]2(C(=O)O)CC[C@H]1C 3978829 WCGUUGGRBIKTOS-HZPAWTIVSA-N 456.711 7.090 0 50 JKAA biogenic,in-vitro C[C@H]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)C1 9057582 YIEHFFZHFMIXEJ-HNNXBMFYSA-N 481.042 6.200 0 50 JKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)c1sccc1C 11786583 OQNDCIQZSLBHGF-UHFFFAOYSA-N 460.599 5.878 0 50 JKAA C[C@H]1S[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N(c2ccc(F)cc2)C1=O 12416990 SPVJLOUABDYLHY-MYYSRTQBSA-N 452.938 5.347 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCC2)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccsc1)C2 14881727 JEEFYUBVARCSMT-OAQYLSRUSA-N 490.572 5.852 0 50 JKAA Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)Cc3ccc(F)cc3)c(-c3cccs3)nc2c1 14997233 LBXMDHOGIWOTBF-DEOSSOPVSA-N 474.601 6.161 0 50 JKAA CN(Cc1cccc(OCC[C@H]2CCCCN2C(=O)c2cccs2)c1)Cc1cccc2cccnc12 15003285 WLHJRRIRGSUTEB-AREMUKBSSA-N 499.680 6.392 0 50 JKAA CCOc1ccc(-c2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)c3ccccc3n2)cc1 20177015 UHHIOJMJUPSCBW-UHFFFAOYSA-N 459.549 6.539 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(Cc1cccc3ncccc13)CC2 20272617 BBLFJNVCGLAZMM-SSEXGKCCSA-N 489.663 6.175 0 50 JKAA COc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1 38255464 ZXBFYBLSJMEBEP-UHFFFAOYSA-N 466.339 5.082 0 50 JKAA investigational CC1=C(C)[C@]2(C)[C@@H]3[C@H]4[C@H](C=C[C@H]5[C@@H]4[C@]4(C)C(C)=C(C)[C@]5(C)C45OCCO5)[C@@H]3[C@]1(C)C21OCCO1 253590069 BATGPNRYMPOQHG-CNRJSMOGSA-N 464.646 5.506 0 50 JKAA CC(=O)O[C@H]1C[C@]2(C)[C@@H](CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C2=CC[C@H]3C[C@H](OC(C)=O)CC[C@]3(C)[C@H]21 257350449 XNLSGHFOVYQUFI-KDTVRRLXSA-N 498.748 7.523 0 50 JKAA COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@H]4c2ccc(C(C)C)cc2)cc1OC 263586492 UZURODXMRUQNPK-NRFANRHFSA-N 470.521 6.042 0 50 JKAA biogenic COC(=O)c1scc2c1NC(=O)C(c1ccccc1)(c1ccccc1)c1cc(OC)ccc1-2 685943866 DRSSEODUFAUCCC-UHFFFAOYSA-N 455.535 5.497 0 50 JKAA CCOC(=O)CN(C(=O)[C@@H]1[C@@H]2Cc3cc(Cl)ccc3[C@H]21)[C@H](C)c1cccc(Br)c1 1875346581 IDMXXJIDMVQNJV-IPYGTTCQSA-N 476.798 5.141 0 50 JKAA O=C(c1nn(-c2ccccc2)c2c1CCCCC2)N1CCCN(Cc2ccccc2)c2ccccc21 1875347907 YORNCGJDFBKNBQ-UHFFFAOYSA-N 476.624 6.198 0 50 JKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnn(Cc2ccccc2)c1 2325825359 NKXGZJBOBALRHW-RUZDIDTESA-N 478.379 5.693 0 50 JKAA O=C(c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1)N1CCC(Cc2ccccc2)CC1 631090 WOWLMIRMEGVYAK-UHFFFAOYSA-N 480.652 5.876 0 50 JKAA Cc1ccc(O)c(NC(=O)c2nn3c(c2Br)N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)c1 866805 XSIUGLDGXIYDPK-SMDDNHRTSA-N 485.260 5.165 0 50 JKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1OC 1073382 JTMOQAOXFJJDLD-INIZCTEOSA-N 456.498 5.139 0 50 JKAA CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(F)cc3)o1)N(C(C)=O)c1ccccc1-2 1119847 MTIWLKJJADBBJP-HSZRJFAPSA-N 462.506 5.494 0 50 JKAA COc1ccc(-c2oc3ncn4nc(COc5ccccc5C)nc4c3c2-c2ccc(OC)cc2)cc1 1131974 GNGDWKKPAWTZSK-UHFFFAOYSA-N 492.535 6.109 0 50 JKAA COc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 1153994 LJEREXWUSZGUHL-UHFFFAOYSA-N 493.412 5.140 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl 1170388 KAYFXOQNAXEBRV-HNNXBMFYSA-N 495.657 5.170 0 50 JKAA CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 1175869 RBULTRQNYDCWCH-UHFFFAOYSA-N 451.979 5.843 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 1208042 BQFKQEILCQSDTH-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA COc1ccc(C)cc1NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 1310250 YGNHGDVHGWETAH-UHFFFAOYSA-N 452.026 5.532 0 50 JKAA Clc1ccc(CSc2nnc3c(n2)O[C@H](c2c[nH]nc2-c2ccccc2)Nc2ccccc2-3)cc1 1409677 GKVMIFAYPZJVAF-XMMPIXPASA-N 498.999 6.378 0 50 JKAA COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1 1490484 DRSJLVGDSNWQBI-SFHVURJKSA-N 474.340 5.103 0 50 JKAA C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1c(Cl)cccc1Cl 1805304 OWGJEWZUXRDJCY-LLVKDONJSA-N 472.319 6.589 0 50 JKAA Cc1cc(C)c(NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)c(C)c1 1831796 OPTTXQQXBARYND-UHFFFAOYSA-N 465.669 6.640 0 50 JKAA C[C@H](CNC(=O)c1sc2ccccc2c1Cl)NC(=O)c1sc2ccccc2c1Cl 2131918 CMGYIJZUOBXGEK-LLVKDONJSA-N 463.411 5.971 0 50 JKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(OC)c(OC)c1 2262053 UJBIPOVRWBCUMS-UHFFFAOYSA-N 473.641 6.517 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1-c1cccc(OC)c1)C1(CCCCC1)Cc1ccccc1-2 2293905 ZLBVFIWPQMEEQQ-UHFFFAOYSA-N 490.625 5.321 0 50 JKAA biogenic O=C(Nc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 2305297 GEVMNDMEFWXNRS-HUUCEWRRSA-N 489.712 6.756 0 50 JKAA Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1 2796578 LCRVNHDJCAGVDC-UHFFFAOYSA-N 475.976 6.115 0 50 JKAA CCCc1sc(N(C(=O)CC)c2cccc(Br)c2)nc1-c1ccc(OC)cc1 2838890 VQTTXSVJXAVVLZ-UHFFFAOYSA-N 459.409 6.608 0 50 JKAA COc1cc(C(=O)Nc2ccc(I)cc2)ccc1OCc1ccccc1 2846279 UNMKAMFOAVYBDQ-UHFFFAOYSA-N 459.283 5.131 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2ccc3c(c2)OCCO3)sc(C)c1-c1ccccc1 2852395 VHAZHHVQUPQODC-UHFFFAOYSA-N 454.573 5.480 0 50 JKAA CCc1cccc(C)c1NC(=O)CSc1nnc(COc2cc(C)ccc2C(C)C)n1C 2859476 VQAVMZJXJRGUAM-UHFFFAOYSA-N 452.624 5.428 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)Nc1ccccc1 2871161 ILAXVUGAVVNEFE-UHFFFAOYSA-N 472.566 5.627 0 50 JKAA CCCC[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2998648 MPYFNWONTQHHIB-INIZCTEOSA-N 474.171 6.094 0 50 JKAA O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3Cl)cc2)cc1)c1ccccc1Cl 3195899 NIQRIXDNVYCJOG-UHFFFAOYSA-N 475.375 7.089 0 50 JKAA COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cccc(-c4ccc(F)cc4)c2)CCO3)C1 11982608 AZZUPCMMKFANAH-HSZRJFAPSA-N 488.603 5.386 0 50 JKAA COc1cccc(CCC(=O)N2CCC[C@@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)c1 12099688 LKTFVKLKVVOYAL-HSZRJFAPSA-N 496.586 5.692 0 50 JKAA CSc1ccc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)cc1 13153074 VSYGRLIDOWVEGS-UHFFFAOYSA-N 456.523 5.948 0 50 JKAA CCCCN1CCN(C(=O)c2cc(-c3ccc(OC)cc3)nc3ccc(Br)cc23)CC1 13321635 SCQFWUVMBOKZHB-UHFFFAOYSA-N 482.422 5.231 0 50 JKAA CCCCn1nc(C)c2c(C(=O)Nc3cc(C)n(Cc4ccc(Br)cc4)n3)cc(C)nc21 13961278 YYNJQAFUWAFBOO-UHFFFAOYSA-N 495.425 5.416 0 50 JKAA Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1 16183847 RGWLEMFEFOGFEW-UHFFFAOYSA-N 468.586 5.222 0 50 JKAA CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 16606279 CSAXZDOPQZJHFF-PJYWLYPCSA-N 481.901 6.104 0 50 JKAA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCCC2 18196201 QNTPUZLGQSNZMQ-XMMPIXPASA-N 490.669 6.360 0 50 JKAA Cc1sc2nc(SCc3ccc(Cl)c(Cl)c3)n(Cc3ccccn3)c(=O)c2c1C 20343362 XONJQCCJPGUXCV-UHFFFAOYSA-N 462.427 6.117 0 50 JKAA CC(C)NC(=O)c1c(-c2ccccc2)csc1NC(=O)Cc1ccc(Br)cc1 20549691 UMNFTOBLIBXAMB-UHFFFAOYSA-N 457.393 5.497 0 50 JKAA COc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(F)cc3)=NN12 25582518 RVINDEQAKUKWDI-OFNKIYASSA-N 487.756 6.493 0 50 JKAA CN(Cc1cccc2ccccc12)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 55107658 AIPLAYOCZFWJMS-UHFFFAOYSA-N 486.044 6.393 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1 169619078 LPQGYJKYATYEGO-NNWRFLSQSA-N 492.497 6.031 0 50 JKAA CCOC(=O)Nc1sc(NC(=O)c2cc(-c3cccs3)on2)nc1-c1ccc(C)cc1 170623706 RNPPAOJKMHESNE-UHFFFAOYSA-N 454.533 5.656 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C)C3=CC[C@@]2(OC(C)=O)C1 257349580 PAORNBYCIRYOGU-PXNPNRSWSA-N 498.748 7.811 0 50 JKAA O=C(O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 725240945 NQQQYEMLPSIYRI-HSZRJFAPSA-N 480.358 5.894 0 50 JKAA COc1ccc(Oc2c(C)oc3c(ccc4oc(-c5ccc(OC)cc5)c(CC(=O)O)c43)c2=O)cc1 1848443310 GBXCWWJUYFRQRN-UHFFFAOYSA-N 486.476 5.951 0 50 JKAA CC(C)c1ncc(OCc2ccccc2)c(C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)C(C)C)n1 1875330088 OJGMAQDZLHQZBX-QFIPXVFZSA-N 471.523 6.325 0 50 JKAA O=C1[C@@H](N[C@H](c2cc(F)c(Br)cc2F)C2CC2)CCCN1c1ccc(F)cc1F 2325827702 NVHVZWBADNUEOF-ICSRJNTNSA-N 471.292 5.242 0 50 JKAA Cc1cc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)c(Cl)cc1Cl 2325854320 XLRSSHASMMHWJB-UHFFFAOYSA-N 458.798 5.618 0 50 JKAA CCOc1cc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc(OCC)c1OCC 689179 IFDYPKFBHMAZNK-UHFFFAOYSA-N 485.584 5.665 0 50 JKAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCc4c[nH]c5ccccc45)cc3N2)cc1 1069892 VJWIMISZHHZTTG-IFMALSPDSA-N 483.494 5.006 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2cc(Cl)cc(Cl)c2)cc1 1169908 VVBSAMHUACIHOX-UHFFFAOYSA-N 467.349 5.275 0 50 JKAA C[C@@H](NC(=O)CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)c1ccccc1 1176719 WACPWTXHHPAFJS-LJQANCHMSA-N 467.598 5.192 0 50 JKAA COc1cc(/C=C2\N=C(c3cccs3)OC2=O)cc(Br)c1OCc1cccc(F)c1 1193543 ATDILKOGFPZNNM-YVLHZVERSA-N 488.334 5.582 0 50 JKAA Cc1sc2nc(SCCCCN3C(=O)c4ccccc4C3=O)n(-c3ccccc3)c(=O)c2c1C 1801713 KDJINBMKKCNXRT-UHFFFAOYSA-N 489.622 5.233 0 50 JKAA O=C(Nc1ccc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1)c1ccccc1Cl 2031340 BWRKRNXZVXSYJT-UHFFFAOYSA-N 461.348 7.165 0 50 JKAA O=C(O)c1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1 2258245 WEUWONXDGQFFQU-UHFFFAOYSA-N 468.987 5.580 0 50 JKAA O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385864 NVROSHMPZXMHHP-MRXNPFEDSA-N 470.352 5.918 0 50 JKAA in-vitro O=C(CC(=O)Oc1c(Cl)cc(Cl)cc1Cl)Oc1c(Cl)cc(Cl)cc1Cl 2570796 WYPCGKBOSFOHGU-UHFFFAOYSA-N 462.927 6.508 0 50 JKAA in-vitro O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N(C1CCCCC1)C1CCCCC1 2781521 FOHMCDIJPCXQGV-UHFFFAOYSA-N 488.529 6.662 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1cccc(OCc3ccccc3)c1)N(C(C)=O)c1ccccc1-2 2874236 NRDJGCXUQAYXEJ-RUZDIDTESA-N 470.554 5.284 0 50 JKAA Clc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 2915146 XXUDUUOHTHFDFB-DHIUTWEWSA-N 491.776 5.907 0 50 JKAA O=C1N(Cc2ccc(Cl)cc2)c2ccc(Br)cc2[C@]1(O)c1c[nH]c2ccccc12 8923750 HDSPRKRQHQIHLI-QHCPKHFHSA-N 467.750 5.367 0 50 JKAA CC1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 9113055 GTNYLRDFLMXVQF-UHFFFAOYSA-N 489.852 5.096 0 50 JKAA O=C(c1ccccc1F)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 11783416 GIKSCPALBPWSEL-HSZRJFAPSA-N 451.513 5.408 0 50 JKAA O=C(NCc1ccccc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1 16115679 VEQMPVHVVGXJHF-KGENOOAVSA-N 469.766 5.190 0 50 JKAA O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 22023405 LOCXAMUTZVCYMS-XMMPIXPASA-N 469.566 5.512 0 50 JKAA O=P(OCC(Cl)(Cl)Cl)(OCC(Cl)(Cl)Cl)Oc1ccc(F)cc1 25667433 RJYGMQSLWAFLGY-UHFFFAOYSA-N 454.860 6.086 0 50 JKAA Cc1cc(=O)oc2cc(NC(=S)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc12 51530812 PTGOQTIRSZJYLC-UHFFFAOYSA-N 469.610 5.205 0 50 JKAA COc1ccc([C@@H]2CC(c3cccc(OC)c3)=NN2C(=O)c2ccc(Br)o2)cc1 170620222 UMNMMOHWEFNIBL-IBGZPJMESA-N 455.308 5.051 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@]3(c3ccccc3)C2=O)cc1 239310281 IHIZPTOMMUMKHH-HRHHFINDSA-N 460.533 5.368 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4c(F)cccc4Cl)Oc4ccccc4[C@H]3C2)cc1Cl 248377051 FKZLXBBQXWEWIC-YKSBVNFPSA-N 457.332 6.774 0 50 JKAA O=C(Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1)c1cccc(C(F)(F)F)c1 263639922 OOHLGRLBMDLSMS-UHFFFAOYSA-N 483.799 6.945 0 50 JKAA Cc1ccc(-c2cc(NC(=O)c3ccc(S(=O)(=O)c4ccc(Br)cc4)o3)on2)cc1 1857798686 WUYKIVKBSKMRNM-UHFFFAOYSA-N 487.331 5.091 0 50 JKAA CC(C)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)[C@](C)(O)CN1C(=O)C(C)(C)c2ccccc21 1875346735 MRZJZHMTOAHVMO-AFMDSPMNSA-N 491.459 5.142 0 50 JKAA CC(C)N1CCC[C@@H](Cc2nc(-c3ccc(F)c(Cl)c3)nn2-c2cncc(Br)c2)C1 1875349415 WICXIYLAXPYBJM-HNNXBMFYSA-N 492.824 5.547 0 50 JKAA Cc1ccc(CCc2nc(-c3ccc(N(C)C)c(F)c3)nn2[C@@H](C)C(F)(F)F)cc1Cl 1875349466 YGQWMEFQOFKRNW-AWEZNQCLSA-N 454.899 6.021 0 50 JKAA CC(C)(C)OC(=O)Nc1cccc(CC(=O)N[C@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c1 1875362178 UOLJWKBPIPVOFT-XMMPIXPASA-N 487.591 5.586 0 50 JKAA CN(CCc1ccc(O)c(Br)c1)C(=O)c1cc2c(OCc3ccccc3)cccc2[nH]1 2325862133 KEHBXZYDKXXQMA-UHFFFAOYSA-N 479.374 5.530 0 50 JKAA COc1cccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(SC)cc2)c1 635885 NOLONPAFQYONIQ-RPBOFIJWSA-N 454.555 5.221 0 50 JKAA CCOC(=O)c1[nH]c(C)c(CN(C(=O)c2ccc(C(C)(C)C)cc2)c2ccc(F)cc2)c1C 1070754 HJYVMRRXPOLIQJ-UHFFFAOYSA-N 450.554 6.092 0 50 JKAA CCOc1ccc([C@H]2Oc3c(cc(Br)cc3OC)C=C2[N+](=O)[O-])cc1OCC 1070925 USKDQMRTJRQVKH-LJQANCHMSA-N 450.285 5.006 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC[C@H](C)C2 1215125 NMKHVSIYJTWQAI-KRWDZBQOSA-N 464.587 5.541 0 50 JKAA O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1sc2ccccc2c1Cl 2509639 RKEKCMFRHOASQC-UHFFFAOYSA-N 471.003 6.270 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C)c1-c1ccc(CCC)cc1 2767936 JEWBROYXDUSAMN-UHFFFAOYSA-N 456.007 7.149 0 50 JKAA CCN(CC)S(=O)(=O)c1cc(C(=O)N2c3ccc(F)cc3CC[C@H]2C)c(Cl)cc1Cl 2781754 NPKHFKOYRZHYAN-CYBMUJFWSA-N 473.397 5.145 0 50 JKAA COc1cc2sc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)nc2cc1Cl 2862306 LMKARMFSVHWXEC-UHFFFAOYSA-N 462.914 5.984 0 50 JKAA COc1cc(OC)cc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)c1 2922728 BHZCNSRDTIFWDS-UHFFFAOYSA-N 474.738 5.603 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4ccc(OC)c(F)c4)cs3)[C@H](c3ccc(OC)cc3)C2)cc1 8404377 RBGFRERQEWBEPT-VWLOTQADSA-N 489.572 6.331 0 50 JKAA Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCCOc3ccccc3)CC2=O)c(C)c1 8752773 WDUZYFPFQGZAMF-QHCPKHFHSA-N 453.586 6.033 0 50 JKAA COc1cc(/C=C/C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@@H]2C)cc(OC)c1OC 8964775 XJFHUTJCTVYBPI-HAWAFHPZSA-N 458.558 5.704 0 50 JKAA biogenic CCn1c2ccccc2c2cc(CNCc3cc(NC(C)=O)cc(C(=O)N4CCCC4)c3)ccc21 11882359 HEVXNYSYUUFGDS-UHFFFAOYSA-N 468.601 5.299 0 50 JKAA Cc1c(C(=O)N2CCCC[C@H]2C)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12028261 QLSFBQZLHCACGA-GOSISDBHSA-N 464.635 5.175 0 50 JKAA COc1ccccc1CCC(=O)N(Cc1cc2ccc(C)cc2nc1-c1cccs1)C1CC1 12152144 MIDDVOSWIIXEGX-UHFFFAOYSA-N 456.611 6.404 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 12648942 JALXERJUJHLPTC-ORMMXULVSA-N 470.198 5.282 0 50 JKAA CCc1c(C)sc(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)c1C(=O)Nc1ccccc1OC 20191405 SYKWJGZGAQPQGL-RTBURBONSA-N 469.006 6.275 0 50 JKAA O=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCc1cc2cc(F)ccc2[nH]1 20272318 BUOUWXXHTNDRBS-GDLZYMKVSA-N 469.560 5.262 0 50 JKAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(C)cc2C)CC3)c1 20999848 JIKNNSLLYDACMS-AREMUKBSSA-N 473.665 5.087 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1 25572763 VKZZTEQTMSECKM-ZJSXRUAMSA-N 481.321 5.349 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 101172915 WVHHZBXERBMTER-QXNDYJJHSA-N 498.748 7.804 0 50 JKAA CO[C@H](C(=O)N1N=C(c2cccc(Br)c2)C[C@@H]1c1cccc(Cl)c1)c1ccccc1 170620244 GQULVCIEJHDHEH-PKTZIBPZSA-N 483.793 6.168 0 50 JKAA CC(C)(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226991247 KGTCDSBYSHPIRU-WXFUMESZSA-N 460.961 5.689 0 50 JKAA O=C(Oc1ccc(OCc2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239305891 GEBAEBDHDKYYIA-SCUYQTRWSA-N 491.543 5.042 0 50 JKAA CC1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 248271647 QHLZOLPSJGBTLZ-KAOXLYBCSA-N 496.529 5.409 0 50 JKAA CN(C)[C@H](CNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)c1cccc(C(F)(F)F)c1 252494137 NMBGOZNZZRREED-OAHLLOKOSA-N 475.747 5.247 0 50 JKAA O=C1C[C@H](c2cccc(Oc3ncccn3)c2)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253400883 FEOGYOHORVJBQE-OAQYLSRUSA-N 480.451 5.622 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347285 CHGXNBNSBAPZDU-BBJPKPTHSA-N 482.671 8.502 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2c([C@H]3CCC(=O)N3Cc3ccc(F)cc3)c3ccccc3n2C)cc1 334163628 ZFQDMEQFSUDYLQ-XMMPIXPASA-N 491.588 5.290 0 50 JKAA O=S(=O)(N[C@@H](c1c[nH]c2cccc(F)c12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 1776002447 WEFWAHBZOLMMKV-HNNXBMFYSA-N 456.153 5.350 0 50 JKAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3c[nH]c4cc(Br)ccc34)nc2-c2ccccc2)o1 1776111906 WYFXZJKICXDSDP-UHFFFAOYSA-N 462.303 5.622 0 50 JKAA Cc1ccc(NC(=O)Nc2cccc3c2CCN(C[C@@H](O)COCC2=CC[C@H]4C[C@H]2C4(C)C)C3)cc1 1875351925 NRSWZUOAFRLZCC-VXQMPNGUSA-N 489.660 5.367 0 50 JKAA COc1ccc2[nH]cc(CCNC(=O)Cc3c(-c4ccccc4)oc4cc5c(cc34)OCO5)c2c1 2049252072 KYIGDPFOFJFSKS-UHFFFAOYSA-N 468.509 5.220 0 50 JKAA C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2325850461 ZSLQLSNOBRKQQF-HOYKHHGWSA-N 496.533 5.600 0 50 JKAA O=C(Nc1cccc(C(=O)Nc2cncnc2N2CCCC2)c1)Nc1ccc(Cl)c(Cl)c1 2325878909 AAQRAQSXNKFUSA-UHFFFAOYSA-N 471.348 5.280 0 50 JKAA COc1cccc(NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)c1 633516 UDGHGACPTQLKOK-UHFFFAOYSA-N 453.614 5.723 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2cc(Br)c3oc4c(c3c2)C(=O)CC(C)(C)C4)cc1 752702 PTUVGLUAOIUYNA-UHFFFAOYSA-N 462.365 5.460 0 50 JKAA COc1ccc(C2(CNC(=O)C[C@H](c3ccccc3)c3ccccc3O)CCCC2)cc1OC 895278 VMUDRSYQWOQWAR-XMMPIXPASA-N 459.586 5.560 0 50 JKAA COc1ccc(CNc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Br)cc2)cc1 1052896 ZFBKMQGDECNBRD-UHFFFAOYSA-N 489.347 5.151 0 50 JKAA COC(=O)c1sc2cc(NC(=S)Nc3ccc(C(=O)N4CCCCC4)cc3)ccc2c1Cl 1120154 JCDPSVPPBLHZCO-UHFFFAOYSA-N 488.034 5.776 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)cc1 1146702 QWLTYHPKUYBHDL-UHFFFAOYSA-N 468.941 5.466 0 50 JKAA O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H](c2ccc(F)cc2)N1c1ccc(Cl)cc1 1423473 OACPZDRXXJNAMO-JOCHJYFZSA-N 482.740 6.382 0 50 JKAA Cc1ccc(-c2nc3ccc(C)cc3c(C(=O)OCC(=O)c3ccc(Br)cc3)c2C)cc1 2079326 VLGNXLSKLRMJGA-UHFFFAOYSA-N 488.381 6.629 0 50 JKAA COC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc(C)cc4)cc3s2)cc1 2120830 XYWKXUVWFYMOIR-UHFFFAOYSA-N 491.594 5.374 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3ccc(F)cc3)n2)sc2c1CCCC2 2792276 XOTWYWMELBMQDD-UHFFFAOYSA-N 471.579 5.131 0 50 JKAA COc1cc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)c1ccccc1C 2818614 AKULGEHDJBSKAC-DEDYPNTBSA-N 492.325 5.330 0 50 JKAA O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 2837950 JKZRNDWQACBYMR-UHFFFAOYSA-N 489.626 5.395 0 50 JKAA COC(=O)c1c(NC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)sc2c1CCC2 2853561 GUGSQHTWEKOPRA-UHFFFAOYSA-N 488.638 5.363 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2ccsc2C(=O)OC)sc(C)c1-c1ccccc1 2856862 CMHNNVCTDRVOQU-UHFFFAOYSA-N 460.602 5.557 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)s1 2867761 IROQAGCRMNIMKH-UHFFFAOYSA-N 468.582 5.576 0 50 JKAA O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1c1cccc(Br)c1 3016889 CCQRENCNRPTGCE-HXUWFJFHSA-N 466.718 5.959 0 50 JKAA CCOc1ccc(-n2c(SCc3nc(-c4ccccc4C)no3)nnc2-c2ccccc2)cc1 8612644 ZSZCTWXBDWCGAU-UHFFFAOYSA-N 469.570 5.984 0 50 JKAA O=C1c2cccc3cccc(c23)C(=O)N1CCCSc1nnc(-c2ccncc2)n1-c1ccccc1 9489604 OLIRPAJQQRDVKM-UHFFFAOYSA-N 491.576 5.261 0 50 JKAA COc1cccc(C[C@@]2(CCC(=O)N[C@@H](c3ccccc3)c3ccc(Cl)cc3)CCC(=O)N2)c1 12279611 KUOJFCSPSJNMDH-WUFINQPMSA-N 477.004 5.226 0 50 JKAA O=C1NCCCC[C@@H]1N(Cc1ccc(OCc2ccccn2)cc1)C(=O)/C=C/c1ccccc1Cl 14984969 ZFOIUWJPGCYQKH-KWAUPFKJSA-N 490.003 5.025 0 50 JKAA COc1ccc(-c2nc3c(C)cccc3cc2CN(Cc2ccco2)C(=O)c2cncs2)cc1 14992442 BWWMGOAHECRXLR-UHFFFAOYSA-N 469.566 6.111 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3cc(Br)ccc3n2)cc1 19840741 KGUSMGVVLRUKFY-UHFFFAOYSA-N 466.423 5.395 0 50 JKAA Clc1ccc2c(c1)C1=C([C@@H](c3ccccc3Cl)N3N=CNC3=N1)[C@H](c1ccccc1Cl)O2 25575358 XEKPODRVPIHVCP-PKTZIBPZSA-N 481.770 6.451 0 50 JKAA C/C(=C\CC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O)CO 28094519 DRLJOZRXEKMJSC-OYSGQVTHSA-N 458.727 7.331 0 50 JKAA COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccc(N(C)C)cc4[nH]3)c2)c1 40917821 UBHJFPVTEATUFS-UHFFFAOYSA-N 450.926 5.219 0 50 JKAA CCCCCOc1ccc(N2C(=O)[C@H]3[C@H](Cc4ccccc4)N(c4ccccc4)O[C@H]3C2=O)cc1 137799458 IPFLJDRUQGGQBC-GMQQYTKMSA-N 470.569 5.177 0 50 JKAA CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137900537 POLMJDIEAXQIPX-BHDDXSALSA-N 484.499 5.478 0 50 JKAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccc(Cl)c3)C2)c1 170615728 AQWHXRMDKCMTRK-DEOSSOPVSA-N 470.978 5.206 0 50 JKAA COc1ccc(-c2noc([C@H](NC(=O)c3cc(-c4ccc(Br)cc4)on3)C(C)C)n2)cc1 227156456 YJUQNJAQNIQWLR-HXUWFJFHSA-N 497.349 5.290 0 50 JKAA CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c12 238950829 ZSYCZESWPLIUAA-IYARVYRRSA-N 457.567 5.290 0 50 JKAA COc1ccc(C(=O)Nc2sc(NC(=O)[C@@H]3C[C@H]3c3cccs3)nc2-c2ccccc2)cc1 1857799524 IJSUUCMKXUJDDG-RTBURBONSA-N 475.595 5.875 0 50 JKAA O=C(NCc1cccc(NC(=O)c2cncnc2-c2ccccc2)c1)Nc1ccccc1Cl 1875337344 SBRXLRZWPIVOJU-UHFFFAOYSA-N 457.921 5.371 0 50 JKAA Cc1cccc(NC(=O)Nc2cccc3c2CCN([C@@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c1 1875352044 RHEFUGFOEGWZPG-NRFANRHFSA-N 484.644 6.322 0 50 JKAA COc1cc(C(C)=O)ccc1OCCCC(=O)Nc1ccccc1-c1ccc(F)c(F)c1F 2325862291 OZWSVNAZAFFEDE-UHFFFAOYSA-N 457.448 5.780 0 50 JKAA COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(Cl)cc2)cc1 644011 QZHBEUSCCLJRFN-UHFFFAOYSA-N 465.962 5.580 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)CC1 671629 MLUDZQZPZNGBIN-UHFFFAOYSA-N 451.570 5.490 0 50 JKAA C[C@@H](Oc1ccc(I)cc1)C(=O)Nc1ccc(Br)c2cccnc12 679908 XAPNREQNWZFVHJ-LLVKDONJSA-N 497.130 5.008 0 50 JKAA CCOc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)cc1 680597 OCUZMKIFJWOKLF-UHFFFAOYSA-N 477.611 5.987 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nc3ccccc3c2=O)cc1 731801 HUWXQNCXBZDTKZ-UHFFFAOYSA-N 486.380 5.432 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(Br)cc1 837512 DVZHFDCDJCUTNG-UHFFFAOYSA-N 459.152 5.537 0 50 JKAA O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)Nc1ccc(F)cc1 1112748 RQYGGLKMWBFLRY-UHFFFAOYSA-N 471.966 6.072 0 50 JKAA CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(Cl)cc3)o1)N(C(C)=O)c1ccccc1-2 1159375 IJHWKQYNXDPUJL-QHCPKHFHSA-N 478.961 6.008 0 50 JKAA COc1cc(NC(=S)NC(=O)c2ccccc2Cl)ccc1NC(=O)c1cc2ccccc2o1 1169277 CQSLDEJQSFBSKI-UHFFFAOYSA-N 479.945 5.474 0 50 JKAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 1446555 LBFIWAMUINBUBQ-OAHLLOKOSA-N 451.206 5.061 0 50 JKAA CCOc1cc(Br)c(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 2164705 PKMREOLUIFYZFR-IUXPMGMMSA-N 468.756 5.751 0 50 JKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Br)c1 2166051 QLQBVGAYDPZCST-UHFFFAOYSA-N 457.922 6.013 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4oc5ccccc5c4C)ccc3o2)cc1Cl 2818038 FKNDMDCCKMRVSR-UHFFFAOYSA-N 491.956 6.338 0 50 JKAA COc1ccc([C@H](NC(=O)C(C)C)c2c(OC(=O)COc3ccccc3)ccc3ccccc23)cc1 2870280 CEVGIQYZAZLRLJ-LJAQVGFWSA-N 483.564 5.694 0 50 JKAA Cc1ccc(S(=O)(=O)N2c3ccc(C)cc3[C@](C)(c3ccc(Cl)cc3)CC2(C)C)cc1 2980661 SFWLQFAFTPIFJY-SANMLTNESA-N 454.035 6.640 0 50 JKAA CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc(Oc4ccc(C)c(C)c4)c2)C3=O)cc1 3143271 IXLRYUDEZVKAIP-UHFFFAOYSA-N 492.531 6.647 0 50 JKAA O=C(Nc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccn1)c1ccc(Cl)cc1Cl 6457116 UHCYESQSRXKWDW-UHFFFAOYSA-N 455.128 6.200 0 50 JKAA COc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)c(OC)c1 11782853 HGGFKOWEIHEBOS-HSZRJFAPSA-N 494.661 5.219 0 50 JKAA Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2cccc(Cl)c2)CC1 11881982 JCFICJXALSWDAA-UHFFFAOYSA-N 468.988 6.187 0 50 JKAA CCN(CC)C(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 12042223 WGLZJMYAKFRCOZ-HXUWFJFHSA-N 459.036 5.732 0 50 JKAA COC(=O)c1sc2nc(CN3CCC(C)CC3)ccc2c1NC(=O)c1c(F)cccc1Cl 14986218 FJKZZUIPNSTVNS-UHFFFAOYSA-N 475.973 5.360 0 50 JKAA Cc1c(C(=O)N(Cc2cccc(OC[C@H]3CCOC3)c2)Cc2ccccn2)[nH]c2ccc(Cl)cc12 14995453 UEVWAXUAGJXHGL-NRFANRHFSA-N 490.003 5.783 0 50 JKAA CC[C@H](COC)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 15066839 UPUHODPBEMDLFJ-ZHRRBRCNSA-N 489.062 5.405 0 50 JKAA COc1cc(C)ccc1NC(=O)CC12CC3CC(C1)CC(CC(=O)Nc1ccc(C)cc1OC)(C3)C2 22589040 XVUXMOSHNQEEEA-UHFFFAOYSA-N 490.644 6.265 0 50 JKAA Cc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577356 JNMOFGLXVRBRIR-BDYUSTAISA-N 459.376 7.697 0 50 JKAA O=C(N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)Oc1ccc(Br)cc1 25692287 ALYBYXDOXVGKFB-CYBMUJFWSA-N 472.981 5.999 0 50 JKAA Fc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1Br 25782745 TZIMDTRXTONFTM-RBBKRZOGSA-N 457.730 6.484 0 50 JKAA COC(=O)CN1C(c2cccc(OC)c2)=Nc2ccc(Br)cc2[C@H]1c1ccccc1 170602105 JOFCWWQPICBVIA-HSZRJFAPSA-N 465.347 5.114 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(O)CC[C@@]2(O)C1 257356513 IRPZLAGQSDBAOW-FGHSNXMZSA-N 472.710 6.211 0 50 JKAA CSc1cccc([C@@H](NC(=O)c2cnoc2Cc2ccccc2)c2ccc(F)c(F)c2)c1 2325825399 OTPNGEWUIDVQOZ-XMMPIXPASA-N 450.510 5.785 0 50 JKAA COC[C@@H](C)n1nc(-c2ccc(N3CCC(O)CC3)cc2)nc1[C@H](C)Oc1ccc2ccccc2c1 2325839741 CSZUEKPPWXTEGI-RTWAWAEBSA-N 486.616 5.407 0 50 JKAA C[C@H](OC(=O)c1ccccc1C(=O)c1ccc(Br)cc1)c1nc2ccccc2n1C 2325862420 SZWLREBJGJFBHU-HNNXBMFYSA-N 463.331 5.485 0 50 JKAA CCn1c2ccccc2c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)nc21 705479 DWRHKOMUEFBDER-UHFFFAOYSA-N 469.595 5.921 0 50 JKAA CCc1nn(-c2ccccc2)c2nc(-c3ccc(N(C)C)cc3)c3cc(OC)c(OC)cc3c12 857663 QXAMYWMTJRONBG-UHFFFAOYSA-N 452.558 5.886 0 50 JKAA COc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)c1 1112153 KGWLEWGUGNBPKU-UHFFFAOYSA-N 457.555 5.202 0 50 JKAA COc1cc(/C=C/C(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@H]2C)cc(OC)c1OC 1139780 XJFHUTJCTVYBPI-HJFJEBFMSA-N 458.558 5.704 0 50 JKAA biogenic COc1cc(OC)c(-c2nc(-c3ccc(OC)c(OC)c3)c(-c3ccccc3)[nH]2)cc1Br 1152474 PSUWSIXFEPYELX-UHFFFAOYSA-N 495.373 6.208 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(I)cc2Cl)cc(OCC)c1OCC 1153671 BVLIIUPUPHMCKO-UHFFFAOYSA-N 489.737 5.393 0 50 JKAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)NC(=O)N1 1164810 BYFSKJJZYRTDEB-HHHXNRCGSA-N 478.552 5.219 0 50 JKAA COc1cc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2Cl)cc(OC)c1OC 1166058 LJQRRLXIKSARJR-UHFFFAOYSA-N 480.948 6.550 0 50 JKAA CC(=O)c1cccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc3c2Cl)c1 1212445 XAFOOHVPNFSDHA-UHFFFAOYSA-N 472.854 5.832 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(CC)s3)nc3ccccc23)sc(C)c1CC 2112192 RHTHSAXIEULCEI-UHFFFAOYSA-N 478.639 6.887 0 50 JKAA Cc1ccc(N2C(=O)C[C@H](Sc3nnc(SCc4ccc(Cl)cc4)s3)C2=O)cc1C 2207173 PHMNFQWHMNVEKJ-KRWDZBQOSA-N 476.048 5.525 0 50 JKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCc1ccccc1C 2815828 RTFCEDXTGURJTR-UHFFFAOYSA-N 466.990 6.080 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1I 2827639 JCLXWZUMILOHNY-UHFFFAOYSA-N 484.668 5.090 0 50 JKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1C 2970132 PRMKIFKZEBOOLN-UHFFFAOYSA-N 457.382 6.904 0 50 JKAA COc1ccc(C2(CNC(=O)C[C@@H](c3ccccc3)c3ccccc3O)CCCC2)cc1OC 8431687 VMUDRSYQWOQWAR-DEOSSOPVSA-N 459.586 5.560 0 50 JKAA COc1ccccc1NC(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@H](C)C1 11872718 AMNKYWUNCGAGMW-FQEVSTJZSA-N 488.584 5.340 0 50 JKAA COc1ccc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)cc1OC 12148919 FPFAXQHBYWTZNZ-VWLOTQADSA-N 493.575 5.286 0 50 JKAA COCc1c(C(=O)N2CCC(Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1cccc2ccccc12 12149323 ZWSZODGAJADVOU-UHFFFAOYSA-N 494.635 5.600 0 50 JKAA COc1cc(C)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1C(C)C 12462238 GXVRTBYSWFJZKT-WSDLNYQXSA-N 452.576 5.419 0 50 JKAA Cc1csc([C@H](C)N(C)C(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)n1 14883073 ZXQLVXPUUPPAFM-SFHVURJKSA-N 489.645 5.586 0 50 JKAA CCOc1ccccc1CN(C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 14968360 MEXXLIVCEOYKSU-UHFFFAOYSA-N 480.037 5.639 0 50 JKAA O=C(c1cccc(-c2ccc(F)cc2)c1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 14973309 FHIQIXCTQBDQRU-DEOSSOPVSA-N 496.582 6.146 0 50 JKAA COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCc1ccccc1 39108380 UPEHYJHYPMGWJC-UHFFFAOYSA-N 454.299 5.863 0 50 JKAA Fc1ccc(-c2ccc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2)c(F)c1 45068842 YQWNABMEGXRKMO-UHFFFAOYSA-N 456.964 5.872 0 50 JKAA COc1cc(OC)cc([C@H]2CC(c3c(-c4ccccc4)c4cc(C)ccc4[nH]c3=O)=NN2C(C)=O)c1 170615678 WSKYTNZPEYOGDD-AREMUKBSSA-N 481.552 5.218 0 50 JKAA CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2O)C(=O)[C@H]13 229749298 QHSKZVKGIKBLPT-OJTBGSSRSA-N 491.628 5.407 0 50 JKAA biogenic O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239030585 CCJAVYGIRYDGIO-VYLWARHZSA-N 476.532 5.289 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)[C@@H]1OC(C)=O 254797814 OFAGQSDJVOSJMA-FXXJSMPOSA-N 486.737 7.501 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)C[C@@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]32)C1 257350106 UTCNDDQZGMAJOY-ARFMEHAYSA-N 456.711 7.240 0 50 JKAA COc1ccc(-c2csc(NC(=O)[C@H](Sc3nnc(C)s3)c3ccccc3)n2)cc1 334163464 TVIXXJTVXPDPRP-GOSISDBHSA-N 454.602 5.451 0 50 JKAA COC(=O)c1cnc2c(ccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1Cl 725326490 DVGBEYFTIPIOEY-UHFFFAOYSA-N 452.941 6.317 0 50 JKAA O=C(Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccccc1F 1162102 YAIWKEZCRREMTF-PAIGMYNKSA-N 489.502 5.442 0 50 JKAA C[C@]12C(=O)N(c3ccccc3OC(=O)c3ccccc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1179611 ZPUWDJQCCHPQML-LNBGTRSOSA-N 485.539 5.693 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 1187474 NBULDEOTDOMKGW-UHFFFAOYSA-N 460.799 5.050 0 50 JKAA Cc1ccc(NC(=O)Oc2cc(C)c(Cl)c(C)c2)cc1NC(=O)Oc1cc(C)c(Cl)c(C)c1 2165526 XOBODKPRECDMPT-UHFFFAOYSA-N 487.383 7.757 0 50 JKAA CC(C)OP(=O)(OC(C)C)[C@@H](OC(=O)N[C@H](O)C(Cl)(Cl)Cl)c1ccccc1 3185565 VJVQJCWJBCRAJI-ZIAGYGMSSA-N 462.694 5.143 0 50 JKAA Brc1ccc(-c2csc3ncnc(N4CCC(Cc5ccccc5)CC4)c23)cc1 8433004 QAJWDKDCXVXVOR-UHFFFAOYSA-N 464.432 6.580 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl)c1ccccc1 9086571 ZMUINSXRAXNMPB-AWEZNQCLSA-N 471.624 5.406 0 50 JKAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@@H](CNC(=O)[C@@H]2CCOC(C)(C)C2)C4)s1 11782956 UQZXZUZDMVGNFF-WOJBJXKFSA-N 463.599 5.396 0 50 JKAA COc1cccc(C[C@@H](C2CCN(Cc3cccc4ccccc34)CC2)N(C)C(=O)c2ccccn2)c1 11968819 WMXMFUGGJHJQDO-HKBQPEDESA-N 493.651 5.839 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1 12380877 YWUHYYKIRWRLPW-AWEZNQCLSA-N 465.358 5.200 0 50 JKAA O=C1CC[C@@H]2CN(Cc3c(F)cccc3F)CC[C@@H]2N1CCC(c1ccccc1)c1ccccc1 12453081 KGPSQIDXALCAGN-GIGWZHCTSA-N 474.595 6.000 0 50 JKAA CN(Cc1cccc(OCC[C@@H]2CCCCN2C(=O)c2ccoc2)c1)Cc1cccc2cccnc12 14882578 CKJSLWPVJBYSPK-MHZLTWQESA-N 483.612 5.924 0 50 JKAA CSc1nc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)cs1 14977921 ZSKDLOORPDSIHE-NRFANRHFSA-N 485.700 5.162 0 50 JKAA O=C(/C=C/c1cccc(F)c1)N(Cc1cccc(OCc2ccsc2)c1)C[C@H]1CCCO1 14992821 WRLZQFVTQHIXFI-YHZGQTRVSA-N 451.563 5.687 0 50 JKAA COc1cc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2cccs2)ccc1OC1Cc2ccccc2C1 14998190 MLRGLWHINLWDRV-CWSBKQHBSA-N 489.637 5.524 0 50 JKAA CCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)CC1 16319331 WIYDTEXDGZNPER-UHFFFAOYSA-N 495.505 5.385 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1cccc2ccccc12 16475473 DPTLXTIUOMYXAR-UHFFFAOYSA-N 453.517 5.194 0 50 JKAA O=C(Nc1ccc(I)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 19760968 RDTIYEAJOQOTOB-UHFFFAOYSA-N 468.338 5.102 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc(-c3cccnc3)nc12 20295514 HIYYINNLGCZPGD-UHFFFAOYSA-N 477.395 5.874 0 50 JKAA Cc1ccccc1NC(=O)CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1C 20418822 CHNWZFPQYOCDAR-UHFFFAOYSA-N 465.582 5.737 0 50 JKAA Cc1ccc([C@H]2SC[C@H]3C(=O)N(c4c(C)nn(Cc5cccc(Cl)c5)c4C)C(=S)N32)cc1 20607423 FZFLCHUVZWIQCU-NZQKXSOJSA-N 483.062 5.258 0 50 JKAA Cc1cccc(CN(C)Cc2nnc(SCc3ccccc3C)n2-c2cccc(Cl)c2)n1 55308726 JRRZRLVYRVREDT-UHFFFAOYSA-N 464.038 5.857 0 50 JKAA C[C@H](c1cccs1)N(C)Cc1ccc(C(=O)NC2c3ccccc3-c3ccccc32)c(=O)[nH]1 64045287 FAYBKQWUUPHELY-QGZVFWFLSA-N 455.583 5.129 0 50 JKAA CCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 101391569 QQJAOWZHNWOEHA-GOUQPXDXSA-N 475.544 5.287 0 50 JKAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(Cl)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 229996393 BLEWUOTVXDZSIJ-RBZQAINGSA-N 462.933 5.180 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccc(Cl)cc1 239338648 KWRCYCMVQGXSCO-PWGVYNLOSA-N 499.072 8.479 0 50 JKAA COc1ccc(C(=O)N2CCCCC2)cc1N1CC(O)=C(c2nc(-c3ccccc3)cs2)C1=N 252490090 KIWIQAMDFURWPO-UHFFFAOYSA-N 474.586 5.211 0 50 JKAA Cc1c(C)c2ccc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)c(C)c2oc1=O 253387691 WAWWVADOXYXALS-AQYVVDRMSA-N 477.557 5.356 0 50 JKAA biogenic COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6)coc5c43)c(O)nc2c1 253623724 IWFOVOLOCWBZRK-LJQANCHMSA-N 465.461 5.163 0 50 JKAA biogenic CCCCc1oc2ccccc2c1C(=O)N[C@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 2325862759 HSQANWLZWPYJGU-QHCPKHFHSA-N 460.618 5.719 0 50 JKAA CC(C)Cc1ccc(-c2ccccc2-c2cccc(C(=O)N(C)CCc3cn4ccccc4n3)c2)cc1 2325900363 VIIUJAQUQUIXKR-UHFFFAOYSA-N 487.647 7.182 0 50 JKAA CC(C)c1cc(C(N)=O)c(NC(=O)c2ccc(COc3ccc(Br)cc3)cc2)s1 651308 RLRJKERZFBBVKH-UHFFFAOYSA-N 473.392 5.564 0 50 JKAA O=C(Nc1cccc(Cl)c1Cl)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 677202 QZHAAKIESXKISU-UHFFFAOYSA-N 451.235 5.974 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2Cl)sc(C(=O)Nc2ccc(C)cc2C)c1C 685870 LMUHEYKOOLKHBL-UHFFFAOYSA-N 457.939 5.013 0 50 JKAA CC(=O)Nc1ccccc1SCC(=O)Nc1ccc(I)cc1C(C)C 983483 WFPITFIXRDQKRU-UHFFFAOYSA-N 468.360 5.104 0 50 JKAA CCOc1cccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)c1 998730 MMWWIIWOEPFZAH-UHFFFAOYSA-N 455.533 5.402 0 50 JKAA CCOc1ccccc1NC(=O)COc1cc2oc(C)c(Oc3ccc(F)cc3)c(=O)c2cc1CC 1051185 NQCLWBRXBKSQRZ-UHFFFAOYSA-N 491.515 6.011 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 1170208 XSRUCSVMFIJCEP-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)cc3)nc2c1 1183493 IFIRHNQQKWCXIR-UHFFFAOYSA-N 461.543 5.201 0 50 JKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 1205325 KFUDKOGJEINCRC-CYBMUJFWSA-N 480.636 5.781 0 50 JKAA CCOc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc(OCC)c1OCC 1212686 BEXKOGRYVMWQKI-UHFFFAOYSA-N 460.530 6.252 0 50 JKAA CC[C@H]1CCc2c(sc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)c2C(N)=O)C1 2084473 WEGYZOWQYFPDEY-NSHDSACASA-N 478.401 5.884 0 50 JKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(OC(F)F)c(OC)c3)c2C(=O)OC)C1 2114542 WGFKWPBWPDJSMV-CQSZACIVSA-N 481.561 5.938 0 50 JKAA CCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(SCC(=O)c3ccc(F)cc3)nc2s1 2180563 NJRXWLFBEANGNC-UHFFFAOYSA-N 458.967 5.777 0 50 JKAA COc1ccc(/C=C/C(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1OC 2353132 GTGZZBXFHFDLMS-XYOKQWHBSA-N 457.473 6.565 0 50 JKAA biogenic COCCCNC(=O)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 2678641 WXCJBKALWMQBFE-MOHJPFBDSA-N 464.949 5.056 0 50 JKAA CC1(C)C[C@H](NC(=O)c2csc3c2CCCC3)C[C@@](C)(CNC(=O)c2csc3c2CCCC3)C1 2772289 RYMUEKJQYWPRGR-XDBZFTIUSA-N 498.758 6.312 0 50 JKAA CCn1nc(C)c(CN(C)C(=O)c2cc3nc(-c4ccc(C(C)C)cc4)cc(C(F)(F)F)n3n2)c1C 2794180 BTKJAUGEYMKUAL-UHFFFAOYSA-N 498.553 5.644 0 50 JKAA O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)Nc1ccc(N2CCCCC2)cc1 2826560 AHVBXWZXVMATRE-UHFFFAOYSA-N 488.971 6.121 0 50 JKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccc(Br)cc1 2880963 UXBOLBDFYZPKJB-UHFFFAOYSA-N 469.360 5.752 0 50 JKAA C[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)Nc2ccc(N(C)C)cc2)C1 2996683 RTXGJLAGIQFLKE-HNNXBMFYSA-N 451.567 5.583 0 50 JKAA COc1cc(/C=C/c2ccc3cccc(OCc4ccccc4Cl)c3n2)cc(OC)c1OC 8453131 KFIVKIZSTOQABH-ACCUITESSA-N 461.945 6.663 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)c2ccccc12 11881855 CSUMBUUSAPAYHH-LJAQVGFWSA-N 496.655 5.177 0 50 JKAA CN(Cc1cccc(OCC[C@@H]2CCCCN2C(=O)C2CC2)c1)Cc1cccc2cccnc12 12099046 KTCZOWLEOKMGQP-SANMLTNESA-N 457.618 5.427 0 50 JKAA Fc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(C4CCCCC4)cc3)cs2)cc1 12374960 KKWVIUITTIUFMP-AREMUKBSSA-N 487.669 8.414 0 50 JKAA CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)N[C@H](C)c1ccccc1 14090981 DZCKLOPVNJTQJM-MRXNPFEDSA-N 493.460 5.586 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCC(C)(C)C)cnc2n1Cc1ccccc1 14743320 URYJASTXQLRDHS-UHFFFAOYSA-N 460.534 5.175 0 50 JKAA COc1ccccc1C(=O)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 14952608 KYWPTDDZWSWNFA-QHCPKHFHSA-N 451.588 5.200 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)ccc1N1CCCCC1 16425449 OYWLPTIUXDDOHQ-NHCUHLMSSA-N 498.023 5.721 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccccc3C)cnc2n1CCc1c[nH]c2ccccc12 19731977 CAEYWSKUKVLKDD-UHFFFAOYSA-N 495.583 5.426 0 50 JKAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCc6ccccc6C5)cc4c3)CC2)c1 20271990 AJRLDJMGNNNSSL-UHFFFAOYSA-N 480.608 5.423 0 50 JKAA Cc1cccc2c(C(=O)NC3CCN(Cc4ccccc4)CC3)cc(-c3ccc(Cl)cc3)nc12 20418363 KVWGUPNFWBGGLB-UHFFFAOYSA-N 470.016 6.258 0 50 JKAA CCC(C)(C)c1ccc(OCCCCn2c(=S)[nH]c3ccccc3c2=O)c(C(C)(C)CC)c1 20568846 UZWGEVJYCILSQA-UHFFFAOYSA-N 466.691 7.293 0 50 JKAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCC[C@H]1c1ccccc1F 21150766 IZHMHGQDNWIRKB-KRWDZBQOSA-N 460.456 5.593 0 50 JKAA COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 39959744 BHZHCSFCXKDUOH-OAQYLSRUSA-N 486.449 7.543 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3ccccc3)nnc2SCc2cccc(Cl)c2)c1 55053928 FLDCPNLMFPRLGF-UHFFFAOYSA-N 465.022 5.854 0 50 JKAA COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(F)cc6)coc5c43)cc2c1 253623919 SXUHFLPBJXMKAQ-IBGZPJMESA-N 483.451 5.303 0 50 JKAA biogenic Cc1ccc2cc([C@H]3CC(=O)Oc4c3c(C)cc3oc(=O)cc(-c5ccccc5)c43)c(O)nc2c1 253623932 TXOFAXSFNQVJNP-HXUWFJFHSA-N 463.489 5.772 0 50 JKAA biogenic O=C(O)CCc1nc(C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCCCCC2)no1 725241009 RNGYMJFHTHFFOM-UHFFFAOYSA-N 475.545 5.175 0 50 JKAA C[C@@H]1CC=CC[C@@H]1[C@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 1875362909 YLGFOQMAPFUYQT-LDVROUIZSA-N 486.700 7.051 0 50 JKAA COc1ccc([C@@H]2[C@H](C(=O)NCc3ccc4c(c3)[C@@H](C)[C@@H](C)O4)CCC(=O)N2c2ccc(C)cc2)cc1 2325873593 MLFJKMDHADQVDS-OCWMJRDFSA-N 498.623 5.689 0 50 JKAA Cc1c(Cl)ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)c1Cl 936479 NQZXTHWGSYEAGX-UHFFFAOYSA-N 454.206 5.120 0 50 JKAA O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1ccc2c(c1)OCCO2 1105436 XHLQFBKZULBAJQ-UHFFFAOYSA-N 469.975 5.514 0 50 JKAA CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)c(Br)c4)cc3n2)cc1 1167746 IEJSTJGTPRQHCI-UHFFFAOYSA-N 451.324 5.006 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1cccc(C(=O)Nc2ccc(Br)cc2)c1 1233425 RUTDFUAVXNOLSZ-UHFFFAOYSA-N 474.152 5.716 0 50 JKAA Clc1ccccc1N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1 1794204 CYTIIBFPTLTFAI-UHFFFAOYSA-N 479.809 6.039 0 50 JKAA Cc1ccc(C)c(-c2nc(NC(=S)NC(=O)c3ccc(Br)cc3)sc2C)c1 2112669 UPNIPBQTZWOBEQ-UHFFFAOYSA-N 460.422 5.625 0 50 JKAA CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)nc1C 2736199 XCJVQEAZWWPCOJ-UHFFFAOYSA-N 451.935 5.749 0 50 JKAA CCOc1cc(/C=C2/N=C(c3ccccc3C)OC2=O)ccc1OC(=O)c1ccccc1Cl 2818513 XAOUTACXRSXPOQ-KGENOOAVSA-N 461.901 5.611 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(I)o1)Nc1ccccc1-2 2915805 LJYCMJDALKBVGN-INIZCTEOSA-N 480.331 5.132 0 50 JKAA CC(C)C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 3002825 CHZMPLYGUCWRST-SFHVURJKSA-N 482.747 5.084 0 50 JKAA O=C(CSc1nnc(CCc2ccccc2)n1Cc1ccccc1)c1ccc(Br)cc1 3003274 BQMZCEKSDZUZAK-UHFFFAOYSA-N 492.442 5.849 0 50 JKAA COc1ccc(CN(Cc2ccncc2)C(=O)c2cccc(-c3cccc(F)c3)c2)cc1OC 11784265 SOCDSQBIVCFJDJ-UHFFFAOYSA-N 456.517 5.748 0 50 JKAA Cc1c(C(=O)N2CCC[C@@H](c3ccccc3)C2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 12020044 YYUPDIUWSMNJTI-HXUWFJFHSA-N 486.597 5.360 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccc1)C2 12217316 NLTXWIQEALOGKC-OAQYLSRUSA-N 458.505 5.256 0 50 JKAA CC(C)(C)[C@@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1C1(Nc2ccccc2)CCCCC1 12381222 JCCWWBMQBZCBPV-ODFVOIPKSA-N 484.475 7.552 0 50 JKAA CCOc1cc(C(=O)Nc2ccc([C@@H]3OCC(C)(C)[C@@H](C(C)C)O3)cc2)cc(OCC)c1OCC 12411427 SRNZZUZRRRGTAP-XNMGPUDCSA-N 485.621 6.231 0 50 JKAA Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2cc3c(cc2Br)OCO3)cc1 12447801 PLOWKLGDJBPXFV-UHFFFAOYSA-N 451.364 5.820 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(C(=O)/C=C/c1cccs1)C2 14972045 NSXBGPIKCIGUQT-UVIRAJKCSA-N 461.583 5.326 0 50 JKAA CCO[C@@H](c1ccccc1)c1ccc2c(c1)CN(Cc1c(C)n(C)n(-c3ccccc3)c1=O)CCO2 14988637 XVEWMQSCKFFBJN-LJAQVGFWSA-N 483.612 5.005 0 50 JKAA Cc1cnc(-n2ncc(C(=O)N(C)[C@@H](C)c3ccon3)c2-c2cccs2)nc1-c1ccc(F)cc1 14989193 LBFOVFIIZZXUSD-INIZCTEOSA-N 488.548 5.327 0 50 JKAA Cc1cccc(-c2nc3c(C)cccc3cc2CN(CCN(C)C)C(=O)CCn2nc(C)cc2C)c1 14998619 GCZZDTVFYMVXQK-UHFFFAOYSA-N 483.660 5.312 0 50 JKAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1 15022335 JZNSHSOKIWJMSS-GSPCLOLRSA-N 451.353 5.055 0 50 JKAA C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(OC(=O)C(c4ccccc4)c4ccccc4)c3)C(=O)[C@H]12 17987906 KFIDCYBRMCFOOS-UKDVSSAZSA-N 451.522 5.126 0 50 JKAA CCc1c(C)sc(NC(=O)c2cc(OC)c(OC)cc2OC)c1C(=O)Nc1ccccc1OC 20191418 IKGJVWWRQYVHFC-UHFFFAOYSA-N 484.574 5.158 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)cc1 20615194 DZUVAESKDRBRRI-UHFFFAOYSA-N 457.477 5.700 0 50 JKAA Cc1cc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1C(C)C 23471711 WBZUORWVFTUSPE-HHHXNRCGSA-N 458.646 5.265 0 50 JKAA CC(=O)n1cc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)c2ccccc21 25560151 QPLNRMBTVZHCSE-ZJSXRUAMSA-N 476.330 5.899 0 50 JKAA CCCCN1C(=S)N(c2ccccc2)C(=O)/C1=C/C=C1/Oc2ccc3ccccc3c2N1CC 25693856 AKEAYAUVGNQZCI-OYTDZVLISA-N 469.610 6.218 0 50 JKAA CCN(CC)c1ccc(N(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)cc1 25782639 HWNGZPYALGWORF-UHFFFAOYSA-N 458.694 7.695 0 50 JKAA Cc1ccc(C(C)C)c(OCCOc2ccc(/C=C3\SC(=S)N=C3O)cc2Br)c1 32670969 FYMAPNCUGBQLLK-NDENLUEZSA-N 492.460 6.668 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3cccs3)ccc2c1NC(=O)CC1CCCC1 55227902 CXDRNZLZFDSJRL-HNNXBMFYSA-N 471.648 5.856 0 50 JKAA C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1 114766778 MKLKAQMPKHNQPR-NSHDSACASA-N 483.393 5.358 0 50 JKAA in-vitro O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2 169772016 PYWZGMIKYIVFFY-RUZDIDTESA-N 459.933 5.639 0 50 JKAA CCOc1cc(C(=O)O)cc(I)c1OCc1ccc(Cl)c(Cl)c1 226327304 UFNYYECZSDLHPB-UHFFFAOYSA-N 467.086 5.274 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C(C)(C)C)cc4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 230019192 VFGVPJFOWZWFSG-JIMJEQGWSA-N 454.570 5.652 0 50 JKAA COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 239321997 JALGVJJBNPXALR-JFTOOJIJSA-N 477.560 5.123 0 50 JKAA CC1=C(C)[C@]2(C)[C@@H]3[C@H]4C=C[C@H]5[C@@H]([C@H]4[C@@H]3[C@]1(C)C21OCCO1)[C@]1(C)C(C)=C(C)[C@]5(C)C12OCCO2 253590072 BATGPNRYMPOQHG-NBZYPJQNSA-N 464.646 5.506 0 50 JKAA CCC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]5[C@H](C[C@@H]4[C@@H]3CC[C@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C 1772492044 JNKWUMSRMJDJAX-MMIGFZFKSA-N 470.694 6.675 0 50 JKAA CC(C)(C)OC(=O)N1C[C@@H](Cc2nc(-c3ccnc(Cl)c3)nn2[C@@H]2CCSC2)c2ccccc21 1875348214 JJNYJZURZKCERF-QZTJIDSGSA-N 498.052 5.753 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1 2050025017 NTZFICCAAJVHSY-UHFFFAOYSA-N 492.579 6.140 0 50 JKAA COCc1noc([C@@H](C)OC(=O)c2sc(-c3ccccc3)cc2OCc2ccccc2)n1 2325826811 NDOVJPTXGAAXCU-MRXNPFEDSA-N 450.516 5.442 0 50 JKAA O=C(CSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2)c1cccs1 1076248 PQKNHKVCYFGYRH-UHFFFAOYSA-N 488.634 5.956 0 50 JKAA biogenic CCOc1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1C 1160199 DGQGEOOBXABLCV-GOSISDBHSA-N 459.369 5.233 0 50 JKAA COc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1174782 BOUQEAJCKFDCIH-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA COc1ccc(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)cc2)cc1Cl 1791743 UUXNLQAJMRJTGN-AWEZNQCLSA-N 492.881 6.026 0 50 JKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nnc(C)s1 1805336 YVGBRZINTFOGJO-UHFFFAOYSA-N 481.715 6.139 0 50 JKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccccc3n2)cc1C 2078710 LLIYPBVTACLWBM-UHFFFAOYSA-N 474.354 6.321 0 50 JKAA CCOc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1 2086961 OYFNZGRKLFBGGB-HSZRJFAPSA-N 476.989 6.386 0 50 JKAA Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c(C)c1 2261098 SGRPZUZOLNULJA-UHFFFAOYSA-N 463.990 5.695 0 50 JKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2)c1c(F)cccc1Cl 2777271 NZXHSCZVPUTOFK-UHFFFAOYSA-N 463.361 6.577 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(C)c(C)c2)cc1 2835136 CCVAQRZMKWPEHT-UHFFFAOYSA-N 463.628 5.720 0 50 JKAA O=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2845197 IDHMKTUSWQNWFI-UHFFFAOYSA-N 496.544 5.593 0 50 JKAA CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1cc(C)ccc1C 2870541 UDHFLXHUAHXIOK-UHFFFAOYSA-N 483.406 6.094 0 50 JKAA CCOc1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)ccc1OC 3000402 ZZWBBJIARVXLTF-DEOSSOPVSA-N 472.570 5.741 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl)c1ccccc1 3129843 ZIYGJDLCPNWVIX-SFHVURJKSA-N 452.794 5.253 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c1 8400675 WTBBDLHKNDJUEE-XMMPIXPASA-N 484.643 5.198 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NC45CC6CC(CC(C6)C4)C5)c3n2)cc1 8454508 GFCGKWJLHBLSRJ-UHFFFAOYSA-N 452.505 5.041 0 50 JKAA Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 8455559 GBBJXBASWHMJCA-IEQUYONXSA-N 490.576 6.157 0 50 JKAA Cc1cc(C)cc(OCCSc2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3s2)c1 8673699 AVVRHXMHWPSRFG-UHFFFAOYSA-N 478.595 6.065 0 50 JKAA O=C(NC(=S)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1ccc(-c2ccccc2)cc1 9849965 HGXWBBGYIBVCLK-UHFFFAOYSA-N 485.996 6.386 0 50 JKAA COc1ccc(CN(Cc2cc3ccc(Cl)cc3nc2-c2cc(OC)ccc2OC)C(C)=O)cc1 11783633 CLRATFWUIMDEJO-UHFFFAOYSA-N 490.987 6.130 0 50 JKAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2nc(-c3ccccc3)cs2)CC1 11999764 XRZPFDGHXDTXOI-MUUNZHRXSA-N 496.680 5.801 0 50 JKAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1 12079027 SIAHMROMFGKPTJ-SANMLTNESA-N 480.637 6.159 0 50 JKAA O=C(c1ccc(-c2cccc(F)c2)cc1)N(Cc1ccc(O[C@@H]2CCOC2)cc1)C1CCCC1 12157872 HFOCGARIFCYYSO-MUUNZHRXSA-N 459.561 6.245 0 50 JKAA CN1CCC[C@@H](COc2cccc(CN(C(=O)c3ccc(-c4ccccc4)cc3)C3CC3)c2)C1 12184486 SDBLEKSXUJZUKR-XMMPIXPASA-N 454.614 5.879 0 50 JKAA O=C(c1cncs1)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 12212316 DNCUOTYLCAYNJQ-UHFFFAOYSA-N 475.658 5.281 0 50 JKAA O=C(c1ccc(-c2cccc(F)c2)cc1)N(Cc1ccc(OCc2cccnc2)cc1)C[C@H]1CCCO1 12212902 GQMBQEUZLGSGPS-SSEXGKCCSA-N 496.582 6.288 0 50 JKAA CCn1nc(C)c(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)c1C 12452900 CYWSLQHHGHPVEU-VWLOTQADSA-N 464.679 5.177 0 50 JKAA O=C(c1cc(-c2cc3ccccc3s2)cc(-n2cnnn2)c1)N1CCCC[C@H]1c1cccnc1 14993756 KGCGIDVDOCOIBD-QHCPKHFHSA-N 466.570 5.306 0 50 JKAA O=C(/C=C/c1cccs1)N(Cc1ccc(OCc2cccc(F)c2)cc1)Cc1ccccn1 15000533 YQTZIPWRXVWZNH-BUHFOSPRSA-N 458.558 6.103 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3cc(Cl)ccc3n2)s1 18196194 QKCRVYVZXLGHNW-UHFFFAOYSA-N 461.030 7.020 0 50 JKAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Br)c1OCCOc1ccccc1 19925582 VCRGDBSOCAQZMC-QNGOZBTKSA-N 494.341 5.260 0 50 JKAA Cc1nc([C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](NCc2c(F)ccc(C)c2F)C4)cs1 20118757 BCTNQYICMLDZEN-HIFRSBDPSA-N 486.613 5.066 0 50 JKAA CCc1cc([C@@H]2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)on1 21719371 ZSKXCIAVTHOIDB-HNNXBMFYSA-N 461.469 5.004 0 50 JKAA CCCCCCn1c(=O)c(C(=O)Nc2ccc(I)cc2)c(O)c2ccccc21 100534651 XYNZAHJBXLFUPO-UHFFFAOYSA-N 490.341 5.144 0 50 JKAA CCCOc1ccc(C(=O)N(Cc2ccc(OCc3ccc(Cl)cc3)cc2)c2ccccn2)cc1 1857799339 XARMSMNZMJHUJY-UHFFFAOYSA-N 486.999 6.950 0 50 JKAA Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1 939282 AMORGZSIAMHTFW-UHFFFAOYSA-N 469.364 5.245 0 50 JKAA COc1cc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)cc(OC)c1OC 950429 WYYAQKFDPFJYSQ-UHFFFAOYSA-N 460.526 5.605 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)Nc1cccc(Cl)c1 1064894 IZYIAWVQCMGSIZ-UHFFFAOYSA-N 451.935 5.938 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1Br 1098825 TWEVBVVOGUHQMT-UHFFFAOYSA-N 495.402 5.289 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCc1ccc(OC)c(OC)c1 1121947 LRDYZXROGYFUGE-UHFFFAOYSA-N 470.616 5.138 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1Cl 1135134 UAJIHTJSVORXES-UHFFFAOYSA-N 475.323 6.021 0 50 JKAA COc1cc(COc2cc(C)cc3oc(=O)c(Cc4ccccc4)c(C)c23)cc(OC)c1OC 1155825 SUANLRLYUDLONC-UHFFFAOYSA-N 460.526 5.605 0 50 JKAA biogenic O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)c4ccccc4)cc3)nc2)cc1)c1ccccc1 1234091 UTKRWJQQGUDVSV-UHFFFAOYSA-N 470.532 6.315 0 50 JKAA CCSc1nnc(NC(=O)c2cc(-c3ccc(OC)cc3OC)nc3ccccc23)s1 2748171 DNCFAMFJTLKRDK-UHFFFAOYSA-N 452.561 5.135 0 50 JKAA O=C(Nc1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1)c1cc(Cl)ccc1Cl 2749877 HDUIBRJHDFGCKM-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 2874670 PHPNCPWTIGOMOS-UHFFFAOYSA-N 488.993 5.145 0 50 JKAA O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccccc1Br 2979252 WWPJYVUGBMGIFL-UHFFFAOYSA-N 462.130 6.816 0 50 JKAA Cc1ccc(-n2c(/C=C/c3ccc(O)cc3)nc3ccc(I)cc3c2=O)cc1 9428739 BDMAWAFZFJAVKR-AWNIVKPZSA-N 480.305 5.175 0 50 JKAA O=C(NC[C@@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1)c1cccc(Cn2cccn2)c1 12125621 ZSQIFBQCLZZZSY-VWLOTQADSA-N 478.527 5.019 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)c3ccc(Br)s3)n2-c2ccccc2)cc1 12371045 MITJOBQDNUXSGF-UHFFFAOYSA-N 486.416 5.742 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccccc1F)C2 12470284 SEAZDGMURKLETA-JOCHJYFZSA-N 468.981 5.564 0 50 JKAA COc1ccccc1C(=O)N[C@H](Cc1ccccc1)c1nnc(SCC2CCCCC2)n1C 14959613 SSBIMOWFKAGHGM-JOCHJYFZSA-N 464.635 5.210 0 50 JKAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)C(c1ccccc1)c1ccccc1 14985393 ZRYZSWNTQFDXIZ-UHFFFAOYSA-N 483.612 5.117 0 50 JKAA Cc1ccc(C)c(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3n2)c1 16392535 XZPXNSBSNCMNDU-UHFFFAOYSA-N 479.580 5.205 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)n1 18209968 VZZODCGNTWDMEL-LEWJYISDSA-N 480.494 5.349 0 50 JKAA CCCC[C@@H](CC)CNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12 20568610 BTSQUPOPDQAMKN-LJQANCHMSA-N 495.505 7.908 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 64527839 YLHQFGOOMKJFLP-LTFXOGOQSA-N 488.709 5.177 0 50 JKAA biogenic,in-vitro Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccn1-c1ccccn1)C2 67847493 KRBJFNDOIJZULU-UHFFFAOYSA-N 454.555 5.249 0 50 JKAA COc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 101360516 JEVRMEYXWUTABV-BYSIJJKSSA-N 475.544 5.321 0 50 JKAA O=C1C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc(C(=O)c3ccccc3)c2O)O1 253414674 YEGPQGXSOPUREC-LJQANCHMSA-N 454.434 5.022 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]4[C@@]3(O)CC[C@@]2(O)C1 257348878 JQIZBFLJEBDADR-XSUNDOLRSA-N 474.726 6.435 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@@H](O)[C@@H]32)C1 257350699 ZIXFYFURYSAVIY-MXTOZAPVSA-N 458.727 7.320 0 50 JKAA COc1cccc2cc([C@H]3CC(c4cccc(Br)c4)=NN3C(C)=O)c(Cl)nc12 328599688 SVSRTOQHJVPHKH-GOSISDBHSA-N 458.743 5.357 0 50 JKAA Cn1c(C(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)cc2ccc(Cl)cc21 1775942333 AHDICHUEJOCYGK-NRFANRHFSA-N 457.961 5.001 0 50 JKAA O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cc(-c2ccc3c(c2)CCCC3)on1 1857798889 FMRZBQQKLPESPK-XMMPIXPASA-N 496.010 6.917 0 50 JKAA COc1ccc(C(=O)Nc2ccc(Oc3nc(C)nc4sc5c(c34)CCC5)cc2)cc1OC 628237 SOWHMQBSEQJIIA-UHFFFAOYSA-N 461.543 5.550 0 50 JKAA COc1ccc(C(=O)Nc2ccc(Cn3cccn3)cc2)cc1COc1cccc(Cl)c1Cl 651231 WUNRGAUDEFEBJX-UHFFFAOYSA-N 482.367 6.078 0 50 JKAA CCc1ccccc1NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(C)cc1)C[C@H]2C(F)(F)F 674913 MLSXIXRFDBFCIB-ROUUACIJSA-N 462.903 6.320 0 50 JKAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc(-c4ccccc4)cc3)C[C@@H]21 694682 RVAOEWRNIYVVTF-SANMLTNESA-N 460.533 6.597 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1cc(Cl)c(Cl)cc1Cl 1072956 DLWTXEZIMRAMIY-UHFFFAOYSA-N 499.803 5.844 0 50 JKAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2)c(C)c1 1121663 BJVNYXVCGUPNMW-UHFFFAOYSA-N 478.401 6.363 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1cccc(SC)c1)S(=O)(=O)c1ccc(Cl)cc1 1131797 FHVDGJKMLGMEFR-UHFFFAOYSA-N 491.034 5.295 0 50 JKAA Cc1ccc(C(=O)COc2ccc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)cc1 1155470 JZJYDQWOVDUGGW-BYVQZYKMSA-N 499.566 5.653 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 1888196 DEKNJBHIVJWUOR-UHFFFAOYSA-N 470.381 5.732 0 50 JKAA O=C(CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)NC(c1ccccc1)c1ccccc1 2344495 ZXVKEVNLGHAWFU-UHFFFAOYSA-N 494.595 6.071 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(C(C)C)cc3)c(C)s2)cc1 2727162 ODFZNJFVELIHHU-UHFFFAOYSA-N 453.633 6.158 0 50 JKAA Cc1cccc(N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)CC2)c1C 2737204 GHMQTGFCHITGHE-UHFFFAOYSA-N 455.989 6.134 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)cc1OC 2821258 VFQRECWFUQFTEJ-KPKJPENVSA-N 461.356 5.247 0 50 JKAA O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccc(Cl)cc2)n1 2846354 YFVCQUXXRYKHQS-UHFFFAOYSA-N 485.019 5.361 0 50 JKAA O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)NCCc1ccccc1 2875474 DOTIPWZNCBKZEF-UHFFFAOYSA-N 483.431 5.294 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccccc1F 2952160 UFQCCENOJGYGIK-AWEZNQCLSA-N 489.614 5.545 0 50 JKAA Cc1ccc(S(=O)(=O)c2cn(Cc3cccc(F)c3)c3cc(N4CCCC4)c(F)cc3c2=O)cc1 8596483 ZMDRHNQUMPZUQX-UHFFFAOYSA-N 494.563 5.069 0 50 JKAA COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(Cc3ccc(C)s3)CC2)c1 11913244 BSKUQPLYKFTUDX-UHFFFAOYSA-N 497.734 5.213 0 50 JKAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)NCc1nc(-c2ccccc2NC(=O)C2CCC2)oc1C 12055033 KAFANBTTWWTDII-QGZVFWFLSA-N 481.980 5.434 0 50 JKAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cc1 12245718 DTXOBPQDZYPBCB-RUZDIDTESA-N 466.622 5.491 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1Br 12861112 SBCXDTKRPLPUSZ-UHFFFAOYSA-N 450.380 5.024 0 50 JKAA O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(Cc1cc(CN3CCCCC3)cs1)CC2 14879354 UXVNRUAVNBSGEF-RUZDIDTESA-N 455.712 5.343 0 50 JKAA Cc1ccn(CCC(=O)N(Cc2ccco2)Cc2cc3ccc(Cl)cc3nc2N2CCCC2)n1 20119192 GFRMBHYTBQAWHF-UHFFFAOYSA-N 477.996 5.205 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)cc2)cc1 101700792 ZCCPXILFUUJZEK-HKDRDPIHSA-N 466.537 5.575 0 50 JKAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 137838612 UWYACZATRJHYMB-JIMJEQGWSA-N 490.531 5.064 0 50 JKAA Cc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccsc3)=NN2C(=O)CCC(=O)O)c1 170615369 RUKCMZQTTMAJBL-XMMPIXPASA-N 484.581 5.452 0 50 JKAA COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 239439189 ZOBOYBARNZZRMT-RDUWIXFZSA-N 494.653 7.834 0 50 JKAA Clc1ccc(-c2ccc([C@@H]3Nc4ccccc4C(c4ccccc4)(c4ccccc4)O3)o2)cc1 252501962 UMOIWSMVLFOQOK-GDLZYMKVSA-N 463.964 8.033 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OCCC(C)C)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609106 ANAJYEZUWQRKRT-FSELEABWSA-N 456.799 9.459 0 50 JKAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)c2ccccc12 409414093 NXOZMKFLJSCXQQ-AREMUKBSSA-N 465.553 6.234 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3cccc(OC(F)F)c3)C2=C1O 409414648 ZIKMYWLYIZIBOO-OAQYLSRUSA-N 451.473 5.673 0 50 JKAA CC(C)[C@@H](NC(=O)N=c1[nH]nc(COc2ccc(Cl)cc2)s1)c1ccc(C(F)(F)F)cc1 1875329728 FYCDHRXSDDRWSE-GOSISDBHSA-N 484.931 5.730 0 50 JKAA CC(C)(C)N1C(=O)C[C@H](C(=O)O[C@H]2CCc3cc(Cl)ccc32)[C@H]1c1ccc(Cl)c(F)c1 1875342701 DIAJRHIHKSFPIO-RBDMOPTHSA-N 464.364 6.051 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=O)C1CCC(n2cc(C3(c4ccc(F)cc4)CC3)nn2)CC1 1875343031 NRGDBGSCBBJNPZ-DXFOOONISA-N 466.645 5.805 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 1875389307 JKSWXHQISYNWHJ-CQSZACIVSA-N 497.308 5.265 0 50 JKAA Cc1c(Cl)cccc1Oc1ccc(-c2nnc(NC(=O)c3oc4ccccc4c3C)s2)cc1 2050024977 LIWDNPLYMZARFL-UHFFFAOYSA-N 475.957 7.266 0 50 JKAA CC(C)CNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 681661 JLYKZZQUGSHSPX-STQMWFEESA-N 479.728 5.345 0 50 JKAA COc1ccc(OC)c(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)c1 888768 HUHZIRSZYVAGQV-UHFFFAOYSA-N 452.561 5.588 0 50 JKAA aggregator COc1ccc(C(=O)COC(=O)[C@@H]2CC=CC[C@H]2C(=O)N(c2ccccc2)c2ccccc2)cc1 990626 SVYCWBZUCCVBCO-CLJLJLNGSA-N 469.537 5.368 0 50 JKAA CCc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 999596 JKKJSZQFNIMFBA-HKUYNNGSSA-N 493.327 6.121 0 50 JKAA COc1ccccc1C(=O)Nc1ccc(Cc2ccc(NC(=O)c3ccccc3OC)c(O)c2)cc1O 1060541 YIPCOAIXOAJHTR-UHFFFAOYSA-N 498.535 5.210 0 50 JKAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 1061783 AJJCKDDQGCSNPY-UHFFFAOYSA-N 496.847 6.172 0 50 JKAA CCc1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 1219280 WAEMXZMGUVGYCF-UHFFFAOYSA-N 456.995 5.353 0 50 JKAA O=C(NC(=O)c1ccccc1)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1 1427951 HFIRMOJMIURZFO-UHFFFAOYSA-N 450.420 5.520 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC 2164613 YKTPCCWXNLTYNI-YVLHZVERSA-N 482.783 6.141 0 50 JKAA C[C@H]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCC(=O)c4ccccc4)n32)C1 2296829 ZQZLUEVYVQDTCH-INIZCTEOSA-N 486.622 5.195 0 50 JKAA CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@H](C)C2 2805938 AFOFGSJVJCABMZ-SUMWQHHRSA-N 484.445 6.541 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1c2ccc(F)cc2CC[C@@H]1C 5948072 BDJFLTPLOJRMDC-HNNXBMFYSA-N 454.592 6.269 0 50 JKAA O=c1/c(=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)sc2nc3ccccc3n12 6460725 SLWOUKKGIHJDFQ-MTJSOVHGSA-N 453.350 5.343 0 50 JKAA Clc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 8426686 KQJPJYYQRQZVAG-DHIUTWEWSA-N 481.770 6.451 0 50 JKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3cc(Br)ccc3O)C2)c(=O)o1 8740155 DIKZVSNKAWTORI-LJQANCHMSA-N 458.333 5.480 0 50 JKAA biogenic CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccccc1Cl 9270433 GXEHOMPCFGINRA-UCQKPKSFSA-N 462.958 5.088 0 50 JKAA O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 10059731 IMSRCEHKNSWTSU-UHFFFAOYSA-N 462.615 5.458 0 50 JKAA CC(C)C(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(C(F)(F)F)ccc32)CC1 12246064 OKEZZBZWPSNHJI-UHFFFAOYSA-N 459.468 5.270 0 50 JKAA COc1ccc(CN(C)Cc2nc(-c3cc4c(cc3Cl)OCO4)oc2C)c2cccnc12 12300319 CGIWIVRCOVNHCJ-UHFFFAOYSA-N 451.910 5.221 0 50 JKAA O=C(Nc1nc2ccccc2s1)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641414 WEZTXUQLHDOMSS-UHFFFAOYSA-N 454.536 6.480 0 50 JKAA CC(C)CNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(CCc2ccccc2)C1 14749859 SHPWHJVUUNYKKK-FCHUYYIVSA-N 462.556 5.037 0 50 JKAA COc1cc(CNc2nc(C)c(-c3ccn(C4Cc5ccccc5C4)n3)s2)cc(OC)c1OC 14958976 IGJQFOLNQYTYFR-UHFFFAOYSA-N 476.602 5.293 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3cc(C)ccc3C)CC2)c1 14977089 LWXZZQSYERYQFG-AREMUKBSSA-N 492.689 5.543 0 50 JKAA Cc1cnc(-n2ncc(C(=O)N(C)[C@H](C)c3ccon3)c2-c2cccs2)nc1-c1ccc(F)cc1 14989191 LBFOVFIIZZXUSD-MRXNPFEDSA-N 488.548 5.327 0 50 JKAA Fc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1c1cccc(Br)c1 15636979 PXAZIWJDJVSEDF-NRFANRHFSA-N 474.171 6.706 0 50 JKAA CC(=O)n1cc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN23)c2ccccc21 25560147 QPLNRMBTVZHCSE-QPPBQGQZSA-N 476.330 5.899 0 50 JKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 239412351 SOVHYSAZYYNOLY-XBCDXLOZSA-N 475.342 6.253 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 244975216 IGUVXJDPIJDSFQ-UHFFFAOYSA-N 496.592 5.429 0 50 JKAA CC(C)=CCCC1=CC[C@H]([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)[C@H](C)C1 245226828 NJHGFUBJZKCARS-NZRVCZAQSA-N 498.696 7.680 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)/C=C/c1ccccc1 245255843 LULHSQHFOAPDAQ-PBBQGHEBSA-N 490.665 8.166 0 50 JKAA O=C(c1ccco1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 247854523 KBFHZQXKOZZMLG-VRNNKUELSA-N 486.527 5.261 0 50 JKAA O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1cnccc1Nc1cccc(C(F)(F)F)c1 252486241 HKARYNURNQFXMO-UHFFFAOYSA-N 470.860 5.008 0 50 JKAA CCC1(CC)NC(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)C1=O 253398764 YOXFKFBWRQBIHU-BYZHCKJZSA-N 496.658 5.043 0 50 JKAA COc1cccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1OC 1875302209 DPDFSZXUFKTOEN-RUZDIDTESA-N 492.447 5.208 0 50 JKAA O=C(NCc1ccc(C(=O)Nc2cccnc2)cc1)c1ccc(Oc2cccc(Cl)c2)cc1 1875323054 UUPDGMHZKIZZIR-UHFFFAOYSA-N 457.917 5.710 0 50 JKAA CN(C[C@@H]1CCCO[C@H]1c1ccccc1)C(=O)NC[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1 1875350881 DHVWYAMUESLHKP-VCTRFXNDSA-N 483.612 5.193 0 50 JKAA Cc1cnc(C(=O)N2CCN(C(=O)c3cc4ccccc4cc3F)C[C@@H]3CCCC[C@H]32)cc1C 2325871246 DMMCJFWQEWHART-BKMJKUGQSA-N 459.565 5.148 0 50 JKAA Cc1nc(C)c(-c2csc(NC(=O)c3sc(Br)c(Br)c3C)n2)s1 2325877156 KWOQRBDKNZYWDI-UHFFFAOYSA-N 493.271 6.031 0 50 JKAA COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 601274 GXDALQBWZGODGZ-UHFFFAOYSA-N 458.581 5.351 0 50 JKAA biogenic,world COc1cc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc(OC)c1OC 881730 LSZATABEWGJFII-UHFFFAOYSA-N 497.960 5.301 0 50 JKAA COc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 972037 BVOUQNGSJAGLOP-UHFFFAOYSA-N 472.566 5.343 0 50 JKAA Cc1ccc(C(=O)Nc2cc(C(=O)N3CCCC[C@H]3C)cc(C(=O)N3CCCC[C@H]3C)c2)cc1 1062601 IUBFMFRZPKGOGE-NHCUHLMSSA-N 461.606 5.277 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2Cl)cc1 1076206 WXXIRJXMYRWGAX-UHFFFAOYSA-N 483.033 5.544 0 50 JKAA CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2Cl)cc1 1147029 BFSRSTXVRRMJHT-UHFFFAOYSA-N 465.804 5.285 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2cccc(Br)c2)cc1 1167226 GSUGXSLLNZXONA-UHFFFAOYSA-N 493.810 5.321 0 50 JKAA COc1ccc(N[C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)cc1 1170915 TXRVOYKVTNQEMX-JWQCQUIFSA-N 464.974 5.688 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1oc2ccccc2c1C 1175793 WGCLMRIDZDYCSK-UHFFFAOYSA-N 475.957 6.638 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 1219065 LUNHGGGUQHANMO-UHFFFAOYSA-N 451.202 5.023 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)c(Cl)c2)n1C1CCCCC1)Nc1ccc(Cl)cc1 1829112 WXZQHYDAFNOBDF-UHFFFAOYSA-N 495.863 7.141 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 2088122 POJYDZDLQUIASL-GJZGRUSLSA-N 488.819 6.468 0 50 JKAA O=c1c2c3c(sc2nc(SC/C=C/c2ccccc2)n1-c1ccc(Cl)cc1)CCC3 2259981 UNGPLFPOOTWBKS-VMPITWQZSA-N 451.016 6.395 0 50 JKAA CC(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 2263297 JQFWUHQMTJLQJV-UHFFFAOYSA-N 463.990 5.893 0 50 JKAA CC[C@@H](C)c1ccc([C@H](C)NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)cc1 2777487 UBAJKIVURYXRQU-PKTZIBPZSA-N 464.653 8.105 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 2979934 OSMUPRCMYDXCPU-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA O=C(COc1ccccc1)N(CCN(C(=O)COc1ccccc1)c1ccccc1)c1ccccc1 8396856 UGERZFBICNBURN-UHFFFAOYSA-N 480.564 5.211 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 8926477 ATYYTURRZIIQBD-UHFFFAOYSA-N 474.941 5.839 0 50 JKAA Cc1cc(=O)c(C(=O)NCC(C)C)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 12003046 WDJCEJOBZZCEBY-HXUWFJFHSA-N 459.036 5.636 0 50 JKAA COc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)ccc1F 12050760 PNHUZFOMUGWULX-XMMPIXPASA-N 484.612 5.630 0 50 JKAA Cn1c([C@@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)N3CCc4ccccc4C3)c21 12099773 BNHJGZLKJCWWFS-VWLOTQADSA-N 486.616 5.142 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccc(Cl)cc3)CC2)c1 12247081 BTRPJBFMKCKKRD-XMMPIXPASA-N 499.080 5.580 0 50 JKAA CC(C)(C)C1CCC(OC(=O)CCCC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CC1 12364959 GVMSIVRRWIHGLK-UHFFFAOYSA-N 486.556 6.452 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1 13382016 GDWYZZPXQZFQBV-GGAORHGYSA-N 453.311 5.839 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)/C=C/c3ccccc3F)CC2)N(C)C(=O)CC(C)C)c1 14879078 OXVOEUYYECUKAO-QSRYBZNWSA-N 480.624 5.202 0 50 JKAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2cccc(F)c2)C1 14974993 ISMIYYPOQQMWCM-FQEVSTJZSA-N 490.575 5.149 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1c[nH]nc1-c1ccccc1)Nc1ccc(Br)cc1-2 15015712 IIFQGXDYBAWTJD-FQEVSTJZSA-N 495.406 5.696 0 50 JKAA CCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 20213718 KKCVKGDTHIPOIB-UHFFFAOYSA-N 451.617 5.199 0 50 JKAA CC(=O)N(Cc1ccccc1OCc1ccccc1F)c1ccc(N2CCOCC2)c(Cl)c1 22215784 XIVSFXHTRVYPTL-UHFFFAOYSA-N 468.956 5.448 0 50 JKAA O=c1cc(-c2ccccc2)c2ccc(OCc3ccc(F)cc3)c(COc3ccc(F)cc3)c2o1 25560119 OGIVKYCFOIZKFB-UHFFFAOYSA-N 470.471 6.896 0 50 JKAA C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 229845444 ZXMMZGLBCBZYHY-CHWSQXEVSA-N 486.325 5.262 0 50 JKAA Cc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]5[C@]6(C)CCC[C@](C)(C(=O)O)[C@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)c1 239347307 MRRXYEYSIFOGFP-MVWJFUNNSA-N 489.656 6.010 0 50 JKAA biogenic CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NCc2ccc3c(c2)OC(F)(F)O3)cc1 1776007616 PKADYDSXYNVGOJ-UHFFFAOYSA-N 467.390 6.830 0 50 JKAA CCc1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C)cc4)N3C2=S)cc1 625287 BSYLQERMYMPDMV-RSXGOPAZSA-N 451.595 5.687 0 50 JKAA O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 647383 FPYZZCPKBBFSGQ-DOTOQJQBSA-N 499.718 6.212 0 50 JKAA Cc1cc(C(=O)N2CCN(C(=O)c3cc(C)oc3-c3ccccc3)CC2)c(-c2ccccc2)o1 1119668 STBJMDFVAUYLDN-UHFFFAOYSA-N 454.526 5.422 0 50 JKAA COc1ccc(C(=O)Nc2cc3nn(-c4ccc(OC)c(Cl)c4)nc3cc2C)cc1Cl 1154784 JIOYUMXHQNHCPW-UHFFFAOYSA-N 457.317 5.305 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Br)c4)cc3n2)cc1Cl 1167821 DUPGSZLHWCWMEP-UHFFFAOYSA-N 471.742 5.406 0 50 JKAA COc1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc(OC)c1O 1169038 HSYPDCIRBDSNBB-DEOSSOPVSA-N 488.569 5.365 0 50 JKAA O=C(Nc1ccc2c(c1)oc1ccccc12)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 1171909 ZGFKAHHZHJSMBJ-HXUWFJFHSA-N 454.935 5.031 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1173416 QZWCOYGPTWCUHK-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA C[C@@H](C(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21)N1C(=O)c2ccccc2C1=O 1206702 HJNGNJIONCVRIC-ZDUSSCGKSA-N 468.456 5.519 0 50 JKAA biogenic CCOc1ccc(-c2c(C)sc3ncn([C@@H](C)C(=O)OCc4ccccc4Cl)c(=O)c23)cc1 1892832 JGHGAYSNQGAEEH-HNNXBMFYSA-N 482.989 5.790 0 50 JKAA CCOC(=O)C1=C[C@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1ccc(OC)cc12 2060874 KNLVKQKCBXOMCE-HSZRJFAPSA-N 491.656 5.385 0 50 JKAA O=C(N[C@@H](Nc1cccc(Cl)c1Cl)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2068922 AVLDHGLUGYAGRV-CQSZACIVSA-N 491.427 6.294 0 50 JKAA CCSc1nnc2c(n1)O[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Nc1ccccc1-2 2187977 BVWZHMGPNVURJA-JOCHJYFZSA-N 464.635 6.454 0 50 JKAA O=C(NC(c1ccccc1)c1ccccc1)c1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 2742107 JJUBFLVYUUGROC-UHFFFAOYSA-N 496.610 6.725 0 50 JKAA COc1ccc2cc([C@@H](C)C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C(C)(C)C)C4)ccc2c1 2754683 YBSDWVPPXWXWEZ-DNVCBOLYSA-N 464.631 5.902 0 50 JKAA CC(C)Cn1c(CCc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 2843345 XZYCIOSJXVEULP-UHFFFAOYSA-N 463.434 5.757 0 50 JKAA CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cc5ccccc5o4)c3)nc2c1 2986214 QQNWLKLQHWFNJX-UHFFFAOYSA-N 489.984 7.145 0 50 JKAA COc1ccc2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2c1 3075521 PPTUZRQFYVZUQF-UHFFFAOYSA-N 462.592 9.516 0 50 JKAA Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)NCCCn3nc(C(F)(F)F)cc3C3CC3)c2c1 6429602 RTUHNWNBPLFWNO-UHFFFAOYSA-N 493.533 5.826 0 50 JKAA Cc1ccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)c(OC(F)F)c1 6431165 JPFMNUBNQQUHHT-UHFFFAOYSA-N 484.300 6.221 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(F)cc4)o3)C2=O)cc1C 6858942 UYMJIYJFDQDRAH-CIAFOILYSA-N 450.491 5.378 0 50 JKAA COc1cccc(NC(=O)Nc2nnc(CCCOc3ccc(Cl)cc3Cl)s2)c1 8742506 SONMZAVARIKLHK-UHFFFAOYSA-N 453.351 5.509 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1 9192357 VPXUJXOAQYMPPR-UHFFFAOYSA-N 477.655 6.088 0 50 JKAA CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2[C@H](C)CCC[C@H]2C)cc1 9296290 LPJKBRVZGSVKTE-WOJBJXKFSA-N 464.635 5.138 0 50 JKAA CCOc1c(Br)cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 9804770 WTNKSAJVWMGEET-MBSDFSHPSA-N 485.403 6.160 0 50 JKAA COc1cccc(C[C@@H](C2CCN(Cc3ccc(SC)cc3)CC2)N(C)C(=O)c2ccco2)c1 11784078 KECHKABFNYSUJZ-SANMLTNESA-N 478.658 5.606 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cc2cc(C3(O)CCN(Cc4cccs4)CC3)ccc2o1 12455279 MBRJVQTZBILLKV-UHFFFAOYSA-N 466.990 5.884 0 50 JKAA Cc1ccccc1C(=O)NC(=O)Nc1ccc(-n2nc(-c3ccccc3)cc2C(F)(F)F)cc1 12463026 VSYQVAIWMONCNW-UHFFFAOYSA-N 464.447 5.828 0 50 JKAA Cc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 16213446 YXEVHWIWBGNCBU-UHFFFAOYSA-N 481.083 5.026 0 50 JKAA Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@H]2c2ccccc2OC(C)C)cc1 18254766 QBLPYIJKRGGTAW-VWLOTQADSA-N 457.599 5.351 0 50 JKAA Oc1ccccc1-c1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2n1 20110122 CEJPLORHALXXMN-UHFFFAOYSA-N 472.592 5.914 0 50 JKAA Cc1sc2[nH]c(=S)n(NC(=O)[C@@H](C)Oc3ccc(F)cc3Cl)c(=O)c2c1-c1ccccc1 20295153 BFBVKDBMYCHUMX-LLVKDONJSA-N 489.981 5.426 0 50 JKAA COC(=O)c1cc(C)sc1NC(=S)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 20344914 XIYXUDLJFDCMLV-UHFFFAOYSA-N 455.392 5.204 0 50 JKAA Brc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(Br)ccc1-2 49588238 AJYDOCCGNIBJBY-UHFFFAOYSA-N 476.211 7.575 0 50 JKAA in-vitro O=C(O)c1cc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)ccc1Cl 169616606 CHERTHIULYKQID-WJQBNGMASA-N 481.935 5.462 0 50 JKAA COc1ccc(OC)c(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)c1 239338924 LKVKIPKWGSUVSI-ZWCJKYAOSA-N 454.570 6.253 0 50 JKAA Cc1ccc2c(c1)[C@H]1NC(=S)N(c3ccccc3C)[C@@](C)(O2)[C@H]1C(=O)Nc1ccc(Cl)cc1 245245879 XGGRJRKHOTWZPC-PLXFJCCSSA-N 478.017 5.756 0 50 JKAA O=C1C[C@H](c2cccnc2Cl)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 263588184 QDIVASKULICKTG-CQSZACIVSA-N 454.265 5.308 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3cc(F)c(F)c(F)c3)C2=C1O 888090796 VIJSMIOWESWLLG-NRFANRHFSA-N 453.464 5.564 0 50 JKAA COc1ccc([C@H]2[C@H](c3nc(Cc4cccnc4)no3)CCC(=O)N2c2ccc(C)cc2)cc1 904678657 RMLLRFQWULAHPH-BVAGGSTKSA-N 454.530 5.024 0 50 JKAA CCOc1ccccc1N1CCN(C(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)CC1 1776002166 VTTGHGOYTKATPB-UHFFFAOYSA-N 481.021 5.410 0 50 JKAA Cc1cccc(-c2nnc(-c3ccc(C(=O)Nc4cncc(C(=O)OC(C)(C)C)c4)cc3)o2)c1 2325776757 VCVHTCGXBROKDB-UHFFFAOYSA-N 456.502 5.315 0 50 JKAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2c(Cl)cccc2Cl)n1 2325862956 OSYSXXYUADIQEK-UHFFFAOYSA-N 451.107 5.238 0 50 JKAA COc1ccc(C(=O)Nc2c(Br)cc(Br)cc2Br)cc1 640970 LAPSFDNCGOTKHI-UHFFFAOYSA-N 463.951 5.235 0 50 JKAA COc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 662482 PBKTZWAIMQANKJ-JOCHJYFZSA-N 459.361 5.246 0 50 JKAA COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(Br)c(OC)c1OC 934508 ZCGGDLRBNWQDKD-UHFFFAOYSA-N 468.653 5.399 0 50 JKAA O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 1009161 WDGVFLKEDHDIKG-UHFFFAOYSA-N 451.864 5.399 0 50 JKAA Cc1ccccc1CNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 1164685 LGXCDYAQGXNUHE-UHFFFAOYSA-N 496.938 5.179 0 50 JKAA CCc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)c(OC)c4)nc23)cc1 1204036 JDAHNXNQFYYFRE-UHFFFAOYSA-N 470.451 5.247 0 50 JKAA COc1ccc([C@H]2OC(=O)N(Cc3ccc(Cl)c(Cl)c3)[C@@]2(O)c2ccc(OC)cc2)cc1 1425593 AQEWJKACGWHKSF-ISKFKSNPSA-N 474.340 5.549 0 50 JKAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 2574678 GVCLAQFMSVKNKH-QFIPXVFZSA-N 466.331 5.504 0 50 JKAA COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc2cc(Cl)ccc2oc1=O 2789445 ZDPVIDJHYBBZPD-UHFFFAOYSA-N 453.903 5.522 0 50 JKAA Cc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCCCC3)c(C)c1 2946888 RLRXDOAJRPAPBP-UHFFFAOYSA-N 453.007 6.792 0 50 JKAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)c1 2985267 BMIANBYHDLMRHQ-UHFFFAOYSA-N 465.962 6.062 0 50 JKAA COc1ccc(N[C@@H](c2ccc(Br)cc2)P(=O)(OC(C)C)OC(C)C)cc1 3652970 GRLIESLEPZRUJV-HXUWFJFHSA-N 456.317 6.612 0 50 JKAA O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3ccc(Cl)cc3Cl)c(Cl)c1)C2=O 9761255 BPMXHAKAJHRCBJ-UHFFFAOYSA-N 489.698 5.398 0 50 JKAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cccc(Cn4cccn4)c2)O3)s1 11813450 DFKOOPCTUNLKIH-NRFANRHFSA-N 492.000 5.249 0 50 JKAA CN(CC12CC3CC(CC(C3)C1)C2)[C@@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 11871566 OTXHGPNDXGZJDS-LPOHCXMGSA-N 459.030 5.098 0 50 JKAA O=C(c1cccc(-c2cccc(F)c2)c1)N(Cc1ccc(OCc2cccnc2)cc1)C[C@H]1CCCO1 11912560 DQNNQAYARNYINE-SSEXGKCCSA-N 496.582 6.288 0 50 JKAA Cc1cc(C)c2c(C(=O)NC[C@H]3CCC4(CCN(Cc5ccccc5C)CC4)O3)cc(C)nc2c1 12054406 NNMQQAGJPDZKJB-RUZDIDTESA-N 471.645 5.412 0 50 JKAA Cc1cc(C(=O)N(Cc2ccccc2)c2ccccc2)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641555 ZAAUDRHGXAUIJW-UHFFFAOYSA-N 463.493 5.774 0 50 JKAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)NCCc3c[nH]c4ccc(Cl)cc34)c2n1 13961396 ZJESYPFOFCMRMD-UHFFFAOYSA-N 495.917 5.450 0 50 JKAA COc1cc(NC(=S)NC(=O)c2cc(C)cc(C)c2)ccc1NC(=O)c1cc2ccccc2o1 16268968 UFCLMDCFCQPRKN-UHFFFAOYSA-N 473.554 5.437 0 50 JKAA COc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCC(=O)NCc1ccccc1 16382630 PVMHFZTWNQQGEA-SFHVURJKSA-N 483.406 5.004 0 50 JKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)C(c4ccccc4)c4ccccc4)cc3)C(=O)[C@@H]2C1 18148933 VHXCHNLKHPGYIW-BTZRARBUSA-N 453.538 5.350 0 50 JKAA Cc1nn(Cc2ccc(C(=O)Nc3ccn(C45CC6CC(CC(C6)C4)C5)n3)o2)c(C)c1Cl 20602154 FHJAIPCSVIZVBD-UHFFFAOYSA-N 453.974 5.169 0 50 JKAA CSc1ccc2cc(CN(Cc3ccco3)C(=O)Cc3ccc(F)cc3)c(N(C)C)nc2c1 20996265 IMEQBOACAKTBGC-UHFFFAOYSA-N 463.578 5.526 0 50 JKAA Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 22298918 ZXUDVEKHLMYZCM-UHFFFAOYSA-N 474.977 5.556 0 50 JKAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2N=CNC2=N3)cc1 25560555 POSKYVRDXNKORP-RPWUZVMVSA-N 477.351 5.806 0 50 JKAA CCCCC/C=C\C/C=C\C=C/C=C\[C@@H](Sc1ccc(C(=O)O)cc1)[C@H](O)CCCC(=O)O 27644072 PKJINWOACFYDQN-QSGXZHDASA-N 472.647 6.657 0 50 JKAA in-vitro Cc1cc(C)c(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(Br)c3)C2=O)c(C)c1 136042110 JFEJDPZSSDQMOB-OEMFJLHTSA-N 491.385 5.425 0 50 JKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 253614006 DESKMGPXRKEZPC-INHLKYCLSA-N 490.681 5.708 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)CC[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 257348365 DYOAKNMHUOEBOA-GQIVKRQQSA-N 456.711 7.241 0 50 JKAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)C[C@H](C)O3)cc1 1775964864 IREHEWOKNBORJO-IIZLTXOPSA-N 493.607 5.681 0 50 JKAA CC(C)(C)OC(=O)N[C@@H](C[C@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)C(=O)O 1857779770 JESHOPNUKKJKDQ-KOSHJBKYSA-N 494.588 5.016 0 50 JKAA CC(=O)c1sc2nc(C)c3c(c2c1-n1cccc1)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]3c1ccc(Cl)cc1 1857795518 UYKMSKHMENRAHL-ZYVVXELTSA-N 493.028 5.896 0 50 JKAA CC1(C)C[C@H](n2nc(-c3ccc(Oc4ccc(F)cc4)nc3)nc2-c2ccn3ncccc23)C(C)(C)O1 1875347638 AOLHXJUKJBIDJA-QHCPKHFHSA-N 498.562 6.105 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 863383 FQKQYRCDOSPRIE-UHFFFAOYSA-N 486.977 5.708 0 50 JKAA COc1ccc([C@H]2CC(c3ccc(OC)cc3OC(=O)c3ccc(Cl)cc3)=NN2C(C)=O)cc1 1120448 AHBDTMQPAYATAG-XMMPIXPASA-N 478.932 5.274 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1cccc(NC(=O)c2cccs2)c1 1122611 UUBQBTDOFOYEAF-LBPRGKRZSA-N 494.425 5.588 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(Cl)cc2)cc1 1164611 XXTXGSDENZIBPG-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nc2ccccc2o1 2350866 PXYAWAZODALUQO-UHFFFAOYSA-N 470.666 7.030 0 50 JKAA Cc1ccc(Cn2nc(C)c(NC(=S)N(Cc3ccccc3)Cc3ccccc3)c2C)cc1 2732914 IEZOLXWPTMDPAF-UHFFFAOYSA-N 454.643 6.256 0 50 JKAA Cc1ccc(SCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)CSc2ccc(C)cc2)cc1 2850687 DBEHWCORUCYVKF-UHFFFAOYSA-N 480.611 5.463 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1c(C)cccc1CC)S(=O)(=O)c1ccc(SC)cc1 2877912 ZJEOQSUIBLPSMV-UHFFFAOYSA-N 498.670 5.512 0 50 JKAA Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)oc2ccccc12 2998523 OUEMLUMLKDWVJY-UHFFFAOYSA-N 496.375 6.983 0 50 JKAA CCCCCC(=O)N[C@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 3183875 VTWDZJJJVKZFMK-CYBMUJFWSA-N 499.213 6.038 0 50 JKAA COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)n2)cc1OC 8614310 OFXIZINTSOFLAD-UHFFFAOYSA-N 485.569 5.218 0 50 JKAA Cc1ccn2c(NC(=O)c3cc4cc(Br)ccc4oc3=O)c(-c3ccccc3)nc2c1 9246350 ZVKZWTISBQQZOR-UHFFFAOYSA-N 474.314 5.431 0 50 JKAA COc1cccc(-n2c(CNC(=O)/C=C/c3cccc(F)c3)nnc2SCCc2ccccc2)c1 12190910 VHRAPOQNOUUWJS-BUHFOSPRSA-N 488.588 5.079 0 50 JKAA CCCOc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 12411309 LOEVEJLNMAOJCI-AREMUKBSSA-N 462.546 5.094 0 50 JKAA COc1ccccc1[C@H]1CC(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)=NO1 13563063 TXKYRFONPYQKPU-JOCHJYFZSA-N 475.342 5.832 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccc(C)cc2)cc1 14186038 LRDIIHGVSUXOGP-UHFFFAOYSA-N 475.035 5.513 0 50 JKAA COc1ccc(CN2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)c(OC)c1 15856047 TWAZSRQSSTXKSC-UHFFFAOYSA-N 472.629 5.187 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccc2c(Cl)cccc12 16431575 PJMIUXBYYQONPB-UHFFFAOYSA-N 476.001 5.769 0 50 JKAA Cc1ccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)cc2)cc1 17155027 MVHPAEIAAVHJNN-IWIPYMOSSA-N 472.566 5.557 0 50 JKAA COc1cccc(CCN2C(=O)CC[C@@H]3CN(Cc4ccc5c(c4)Cc4ccccc4-5)CC[C@@H]32)c1 20536830 CEOYSRMNLDNZTA-RNAHPLFWSA-N 466.625 5.322 0 50 JKAA Clc1ccc(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)c(Cl)c3)C2)cc1Cl 25573502 DGATVGPCMNOLDK-OAQYLSRUSA-N 453.221 8.658 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(Cl)cc2)cc1 36352187 NTZGJENPMRLERW-GMAHTHKFSA-N 459.760 6.898 0 50 JKAA Cn1c(-c2ccccc2Cl)nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S 55190155 BLXRJHCNWQZUQE-UHFFFAOYSA-N 467.948 5.070 0 50 JKAA CC(C)c1cccc(C(C)C)c1-[n+]1ccn(Cn2cc[n+](-c3c(C(C)C)cccc3C(C)C)c2)c1 169644245 AXMWOOXCRDRNDZ-UHFFFAOYSA-N 470.705 6.842 0 50 JKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(-c4ccccc4)cc3)C(=O)[C@H]2C1 239338657 KXAGMQKLXZESBV-FOVJLYNBSA-N 453.538 5.541 0 50 JKAA CC(C)[C@@H](C(=O)O)N(Cc1ccc(Cl)cc1)C(=O)OCC1c2ccccc2-c2ccccc21 390753327 UIWVAVDYLPXQSG-VWLOTQADSA-N 463.961 6.200 0 50 JKAA C[C@@H]1CCC[C@@H]1CC(=O)NC[C@@H]1CN(C(=O)c2ccsc2C(F)(F)F)Cc2ccccc21 1875346744 MVIFSUBJGHZFGM-JFIYKMOQSA-N 464.553 5.449 0 50 JKAA CCC(CC)N(C(=O)[C@H](CC(F)(F)F)c1cccc(Cl)c1)[C@H]1CCCc2cccnc21 1875346879 NZUJLMUIMVVRBF-RTWAWAEBSA-N 452.948 6.866 0 50 JKAA CCCOc1ccc2[nH]cc(Cc3nc(-c4ccc(OC)cc4)nn3Cc3cn4ccccc4n3)c2c1 1875349419 WKNPUHWURGRENI-UHFFFAOYSA-N 492.583 5.511 0 50 JKAA O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2cn(-c3ccc(Br)cc3)cn2)cc1 1875352163 VXNSLIQPOXCEDB-UHFFFAOYSA-N 476.334 5.531 0 50 JKAA CN(Cc1cccc(NC(=O)c2cccc(-c3noc(CC(C)(C)C)n3)c2)c1)C(=O)OC(C)(C)C 2325776778 XMYARRFWTQEOAG-UHFFFAOYSA-N 478.593 5.944 0 50 JKAA Cc1ccc(Br)cc1Cc1nc(-c2cc3cc(Br)ccc3[nH]c2=O)no1 2325863475 LCDRTUHGUORHMT-UHFFFAOYSA-N 475.140 5.002 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1C 632112 BFFTYDQQXNAMFI-UHFFFAOYSA-N 461.612 5.284 0 50 JKAA O=C(Nc1ccccc1)c1cc(SCCS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl 754683 JCRPSQCVPDVORQ-UHFFFAOYSA-N 466.411 5.812 0 50 JKAA O=C(NC1CCCCC1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865801 VABLPEKIDHQYBJ-DGCLKSJQSA-N 477.350 5.430 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12 1101589 GIYGWRIKMADGQE-XFUAGYMXSA-N 469.540 5.493 0 50 JKAA COc1ccc([C@@H]2OC(=O)N(Cc3ccc(Cl)c(Cl)c3)[C@@]2(O)c2ccc(OC)cc2)cc1 1425592 AQEWJKACGWHKSF-LADGPHEKSA-N 474.340 5.549 0 50 JKAA Cc1ccc2c(c1)N(C(=O)CSc1nc3ccccc3s1)C(C)(C)c1ssc(=S)c1-2 2240056 CBOPVJSEEPCLAL-UHFFFAOYSA-N 486.734 7.498 0 50 JKAA Cc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1 2260285 QAMTWGLXSYBDGC-UHFFFAOYSA-N 471.022 6.719 0 50 JKAA Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cc(Cl)ccc2Cl)c1C(=O)OC(C)C 2741327 ZAVCPCBZGRKBGI-UHFFFAOYSA-N 458.363 5.746 0 50 JKAA CCOc1ccc(NC(=O)[C@H](C)Oc2ccccc2C(=O)Nc2ccc(C)c(Cl)c2)cc1 2862618 OQCXPRHQBVHGCH-KRWDZBQOSA-N 452.938 5.705 0 50 JKAA aggregator COc1ccc(-c2cc(-c3ccc(OC)cc3)c3c(N)c(C(=O)c4ccc(C)cc4C)sc3n2)cc1 2952852 WWIQYXAQNMDTII-UHFFFAOYSA-N 494.616 7.078 0 50 JKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)c3)nc2c1 2984808 PRWVYNJUSPHVLY-UHFFFAOYSA-N 459.571 5.971 0 50 JKAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1nonc1NC(=O)COc1ccccc1[C@H](C)CC 8400641 RMJVLFNIBAHUAR-QZTJIDSGSA-N 480.565 5.132 0 50 JKAA FC(F)(F)CCCN1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 11910467 OCQUXRRDNMTDCE-UHFFFAOYSA-N 462.556 5.405 0 50 JKAA O=C(CC1CCCC1)Nc1cccc(N2CCC(NCc3scnc3-c3ccccc3)CC2)c1 12152718 NPJHCZANNCAGIY-UHFFFAOYSA-N 474.674 6.088 0 50 JKAA COc1ccc(C2(CNC(=O)C=C(c3ccccc3)c3ccccc3)CCCCC2)cc1OC 15686549 VQWDBAPTIWOJLC-UHFFFAOYSA-N 455.598 6.154 0 50 JKAA CSc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 16312037 QHLIRAOZXOKRST-UHFFFAOYSA-N 475.035 5.513 0 50 JKAA Cc1ccc(N2C(=O)C[C@@H](SCCC(=O)Nc3ccc(Oc4ccccc4)cc3)C2=O)cc1 16474493 LBNZATDEECHMAH-HSZRJFAPSA-N 460.555 5.181 0 50 JKAA CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)s1 20191759 VWYKFGLLERDLLS-UHFFFAOYSA-N 451.935 5.613 0 50 JKAA CCCN1C/C(=C\c2ccc(C)o2)C2=NN(/C(C)=C\C(=O)OCC)[C@@H](c3ccc(C)o3)[C@@H]2C1 43157542 DUTYUKABQLVQFN-XMXVVLHJSA-N 451.567 5.094 0 50 JKAA COc1cc2nc(-c3cc4c(c(OC)c3)OCCN(Cc3ccsc3)C4)cc(C)c2cc1OC 55152831 MMUQKFNCRAAXHU-UHFFFAOYSA-N 476.598 5.692 0 50 JKAA COc1cccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)cc3)c3ccccc3n2)c1 170614090 ZUCSELAWDNNUCJ-RUZDIDTESA-N 497.023 7.376 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1C 222193265 TVXYCWIUAPMZBM-VCXDHIOWSA-N 473.998 5.255 0 50 JKAA CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 231423333 ZSLWNEWOKHJMFK-UHFFFAOYSA-N 471.450 5.335 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C=CC4=C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 257348962 KJRLFFDMSLSIGS-KRMBXRBRSA-N 488.756 9.029 0 50 JKAA O=C(Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)s1)c1cccc(Cl)c1 1857799893 LPWZHJTWHMYDTG-UHFFFAOYSA-N 492.391 6.617 0 50 JKAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)C(C)C 1875329568 CZIPCRAKQWOCKP-HXUWFJFHSA-N 482.955 6.830 0 50 JKAA O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(Cl)c1)N1CCc2[nH]c3ccc(F)cc3c2C1 2325871541 PMUIWLNGQXEIDK-BBBIZMJLSA-N 479.983 5.319 0 50 JKAA CC(=O)N(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccc(Cl)c(Cl)c1 629864 XGUMHKCKESBFNH-OVKIHRCZSA-N 491.374 5.196 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)cc1OC 706866 AFRGGYNZKHADNN-UHFFFAOYSA-N 460.360 5.308 0 50 JKAA COc1ccc(O)c([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1 759630 BBCIKMQCVZXLTC-HXUWFJFHSA-N 477.460 5.745 0 50 JKAA CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)c(C)c2c1 1051709 MKCIPUWDJJVKJX-UHFFFAOYSA-N 462.571 5.377 0 50 JKAA CSc1cccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 1152711 SXTCEUCPYQHLGZ-UHFFFAOYSA-N 461.008 5.204 0 50 JKAA O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)N1Cc1ccco1 1189557 NMEQRCWIXCWWJH-QHCPKHFHSA-N 480.387 5.669 0 50 JKAA Cc1c(Cl)cccc1N(CC(=O)Nc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 1194112 KDYOCSONWLFJSM-UHFFFAOYSA-N 464.974 5.636 0 50 JKAA COc1cccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1 1474834 FBYXZROQSUOKHK-UHFFFAOYSA-N 453.365 5.393 0 50 JKAA CCCCc1ccc(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3ccccc3Cl)cc2)cc1 1791561 PQIBMYYTNOIKFY-SFHVURJKSA-N 450.966 6.341 0 50 JKAA COC(=O)CN1C(c2ccccc2Cl)=Nc2ccc(Br)cc2[C@H]1c1ccccc1 2056003 OEQVMAYCBHJTJH-JOCHJYFZSA-N 469.766 5.759 0 50 JKAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3N2)cc1 2302570 XMWJBISHHFMCEH-SJLPKXTDSA-N 484.400 6.003 0 50 JKAA CCCCCCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2cc1OC(C)=O 2581667 GBBQVOLECXIUHP-UHFFFAOYSA-N 498.501 6.713 0 50 JKAA CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@@H](C)C2 2805940 AFOFGSJVJCABMZ-CXAGYDPISA-N 484.445 6.541 0 50 JKAA Cc1cc(Br)cc(C)c1OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 2861513 YKBCPTWWZAAPEZ-UHFFFAOYSA-N 453.336 5.336 0 50 JKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 2891018 CFBDTZWQHFUEDL-QGZVFWFLSA-N 488.968 5.311 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3)sc2c1 2979187 GIYYIQNOBVJZOJ-UHFFFAOYSA-N 482.428 6.161 0 50 JKAA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 2999862 PGJQYUNBIQHDDJ-UHFFFAOYSA-N 484.503 5.596 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc2cc(Cl)ccc2o1 3002782 FCEWCTZOVJREAZ-UHFFFAOYSA-N 478.017 6.881 0 50 JKAA COc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)c(OC)cc1Cl 4427115 VXOFEIRKJHRZOT-UHFFFAOYSA-N 476.842 5.338 0 50 JKAA O=C1c2ccccc2-c2ccc(Sc3ccc4c5c(cccc35)C(=O)c3ccccc3-4)c3cccc1c23 4900354 LCZJUUYGFMLYCS-UHFFFAOYSA-N 490.583 8.567 0 50 JKAA O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccc(Cl)cc1Cl 9288352 NJANROCJGLLACN-UHFFFAOYSA-N 459.152 5.537 0 50 JKAA Cc1cccc(-c2nc3cc4c(cc3cc2CN(CCN(C)C)C(=O)c2ccco2)CCC4)c1 12186161 YGATUNQCMJSQOY-UHFFFAOYSA-N 453.586 5.496 0 50 JKAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccccc2C(F)(F)F)ccc1O[C@H]1CCOC1 12244663 IRYVILOIEXAWTC-FQEVSTJZSA-N 486.490 5.119 0 50 JKAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)c2cccc(-n4nc(C)cc4C)c2)CC3)cc1 12281104 JIIGNUGTUCVLFY-DEOSSOPVSA-N 474.630 5.092 0 50 JKAA O=C(NC1CCC(CC2CCC(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)CC2)CC1)[C@@H]1C[C@@H]1c1ccccc1 16226102 FLGPOTOLSIXOIT-LSCKZLOJSA-N 498.711 6.334 0 50 JKAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1OCc1ccccc1Cl 16293003 CSMVNOPNQLNZEA-VWLOTQADSA-N 491.975 5.503 0 50 JKAA N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCn1ccnc1 100802405 MTYXGYZCWNNXTK-UHFFFAOYSA-N 474.568 5.579 0 50 JKAA CCCCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2)cc1 239338662 KXDFLYKETSCBAZ-CUBQBAPOSA-N 458.558 6.125 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1Cl 244691765 JIVWCXVJEPEHHK-DOQQYFFYSA-N 451.953 6.072 0 50 JKAA CCOc1ccc(-c2nc3c(c(CC)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)cc1 857662 XZICFNUUPYJMMW-UHFFFAOYSA-N 453.542 6.219 0 50 JKAA CC1=CC(C)(C)N(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2ccccc21 996446 VDWWLXVTPZPACL-VWLOTQADSA-N 450.538 5.123 0 50 JKAA CC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)cc2)c1 1074799 WYABAEYAMGQYII-UHFFFAOYSA-N 475.504 5.639 0 50 JKAA Cc1ccc(C)c(CN2C(=O)[C@@](O)(c3c[nH]c4ccccc34)c3cc(Br)ccc32)c1 1108690 YHMLAFKTJBITGT-VWLOTQADSA-N 461.359 5.330 0 50 JKAA COc1ccc(C(=O)[C@@H](OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c2ccccc2)cc1 1121762 QAYSKRUIVVWCHV-MHZLTWQESA-N 491.499 5.277 0 50 JKAA Cc1c(NC(=O)c2ccccc2I)cccc1-c1nc2ccccc2o1 1144370 RPKXAKQWOXWVOH-UHFFFAOYSA-N 454.267 5.660 0 50 JKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Br)c4)cc3n2)cc1 1165897 NOQRHQOJGUSBOM-UHFFFAOYSA-N 451.324 5.142 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(C)c(C)c2)cc1 1169828 QGIVXIPMQORJEP-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA Cc1ccc2nc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OCc3ccccc3)sc2c1 1421969 MRINJNYNSJAOKE-HSZRJFAPSA-N 484.581 5.562 0 50 JKAA biogenic CCSc1nnc2c(n1)O[C@H](c1c(F)cccc1Cl)Nc1ccc(Br)cc1-2 2087018 ZCOQUHCQMVXCBA-MRXNPFEDSA-N 467.751 5.709 0 50 JKAA CC(C)Oc1ccc(CNC(=O)C[C@@H](c2ccccc2)c2cc(Br)ccc2O)cc1 2867433 AFPOYKNIPGJRKX-QFIPXVFZSA-N 468.391 5.780 0 50 JKAA CCc1nn(-c2ccccc2)c2nc(-c3ccc(O)c(OC)c3)c3cc(OC)c(OC)cc3c12 2873507 SSXCMCVBQHTIEY-UHFFFAOYSA-N 455.514 5.535 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)n1 2877021 QNDDCAUDCKMMIF-MJGOQNOKSA-N 486.523 5.410 0 50 JKAA CCOc1ccc(-n2c(COc3ccc(Cl)cc3Cl)nn(CN3CCCCC3)c2=S)cc1 4528530 RASXQCUXGAYPJJ-UHFFFAOYSA-N 493.460 6.131 0 50 JKAA C[C@H](c1cc(-c2ccccc2)[nH]n1)N(C)[C@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 11784470 DFEFDKCUGTWGAL-XLIONFOSSA-N 480.996 5.033 0 50 JKAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(NCc3ccc4ncccc4c3)CC2)cc1 11788874 FECXROCAQIUFMM-UHFFFAOYSA-N 464.613 5.565 0 50 JKAA COCc1ccc(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)o1 12338196 HPIPFTZFQNKCSW-UHFFFAOYSA-N 476.617 5.002 0 50 JKAA CC(=O)Oc1ccc(/C=C/c2ccc3cccc(OCc4ccccc4)c3n2)cc1OC(C)=O 12380020 RQQAKDJZLWZHIA-SDNWHVSQSA-N 453.494 5.835 0 50 JKAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccncc1)Cc1ccc(OC[C@H]2CC=CCC2)cc1 15003536 RXWKPYMNRTXTDS-QHCPKHFHSA-N 456.542 5.388 0 50 JKAA CCc1cc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2cc1OCc1ccc(Cl)cc1 19892689 CQVWMYVUYDQZBH-UHFFFAOYSA-N 474.862 7.399 0 50 JKAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 20568960 SXQHYQCTRYBHOT-VQTJNVASSA-N 497.400 5.180 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1 25579290 ABQQBECRCWWZNQ-BWKNWUBXSA-N 495.373 5.717 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)c(Br)c2)cc1 25783134 HXRYCODFIMVKSY-FYYLOGMGSA-N 487.756 6.493 0 50 JKAA COc1ccccc1[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 25901692 DWNYLNRCDCTOCN-IGKIAQTJSA-N 475.375 7.398 0 50 JKAA COCOCCC[C@@]12C=C(C)C(C)(C)[C@@H]1CC1(OCCO1)[C@H](C)[C@@H]2/C=C/CCC1OCCO1 71786729 DWMABADBTXVZAV-MBIAZLEASA-N 464.643 5.084 0 50 JKAA BrC1(Br)[C@]23CCC[C@]12[C@@]12CCC[C@]1(C3)C2(Br)Br 71786874 NDFBFCVNLYJJFG-DTIDVZRVSA-N 489.871 5.703 0 50 JKAA Cc1cccc(NC(=O)c2c(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)sc3c2CCCCC3)c1 239174448 QAXFTQRBJCFMKX-LVNJIZSUSA-N 464.587 5.039 0 50 JKAA CC1([C@@H]2CC[C@@H]3[C@H]4CCC5=CC6(CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)SCCS6)SCCS1 257347867 XJYRXAXQNINNPC-PBJBAIGCSA-N 482.846 6.909 0 50 JKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@]12C 257372862 PDMSRLCGHWRZSD-SIROSKBWSA-N 477.649 5.238 0 50 JKAA O=C(CCSc1ncc(C(F)(F)F)cc1Cl)Nc1cc(-c2ccc(Cl)cc2Cl)n[nH]1 261495045 WPYHIODTVXHWGU-UHFFFAOYSA-N 495.741 6.572 0 50 JKAA COc1cccc2cc([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)c3ccccc3F)c(Cl)nc12 328597071 DCVKZZFPKNLMQQ-QHCPKHFHSA-N 473.935 6.336 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3ccc4ncccc4c3)C2=C1O 888088871 VMYRLZLTLUZSEK-RUZDIDTESA-N 450.542 5.695 0 50 JKAA c1ccc(CN2CCN(c3nc(-c4ccccn4)nc4sc(-c5ccccc5)cc34)CC2)cc1 1857799275 UTNZNEVYGJCVLL-UHFFFAOYSA-N 463.610 5.743 0 50 JKAA Cc1cc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(Cl)cc2)ccc1OCCC(C)C 1857799615 OSAZQUHBSMIPEO-UHFFFAOYSA-N 488.031 6.856 0 50 JKAA Clc1ccc(OCc2ccc(-c3nc(-c4sc5ccccc5c4Br)no3)cc2)cc1 1875353299 ZONPAJNMKRTPGD-UHFFFAOYSA-N 497.801 7.613 0 50 JKAA COc1ccc([C@@H]2[C@H](Oc3ccccc3C)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 720653 IUEMEGMNHRAWNQ-PKTZIBPZSA-N 457.448 5.567 0 50 JKAA COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 1064862 NTNKNYDYSLTKQR-UHFFFAOYSA-N 459.527 5.129 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2c(C)cc(Br)cc2C)cc(OCC)c1OCC 1173148 WQOYCIMRRQMKAJ-UHFFFAOYSA-N 495.439 5.389 0 50 JKAA Cc1cc(C(C)(C)C)c(OP(O)Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1 2023794 GVIVHQUGNYOZCA-UHFFFAOYSA-N 486.677 9.170 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1Br 2251385 KTFPHGAHKCNAID-UHFFFAOYSA-N 468.401 5.853 0 50 JKAA COc1cc(NC(=O)c2ccc(COc3ccc(Br)cc3)o2)ccc1OC(F)F 2793634 CLQMWHSOEFKQFK-UHFFFAOYSA-N 468.250 5.483 0 50 JKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 2836158 MHLAHYDTGFDKKM-UHFFFAOYSA-N 479.389 6.173 0 50 JKAA Cc1cccc(N2CCN(C(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)CC2)c1C 2836651 CRJJMRCWVSWSPU-UHFFFAOYSA-N 459.373 5.745 0 50 JKAA O=C(Nc1cc(Br)ccc1O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 2884684 ZXCRAMGOCLMUAF-UHFFFAOYSA-N 495.230 5.275 0 50 JKAA O=c1oc(-c2ccc(-c3ccccc3)cc2)nc2c(Br)cc(Br)cc12 2896346 ZOJWHTSPHQVKQR-UHFFFAOYSA-N 457.121 6.047 0 50 JKAA O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(C(=O)Oc2ccc(-c3ccccc3)cc2)c1 2923852 AUMSJKRSHWZERN-UHFFFAOYSA-N 470.524 7.459 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc(Cl)cc1Cl 2998690 ZXLITJSTSVIWGH-UHFFFAOYSA-N 476.772 6.582 0 50 JKAA COc1ccc(C(=O)Nc2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)cc1 8682296 GOWCCQONAZMNCN-UHFFFAOYSA-N 473.326 6.671 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)c(Cl)c3)n2C2CCCCC2)cc1 8721937 MEMBCZSZFPJONN-UHFFFAOYSA-N 475.445 6.796 0 50 JKAA C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1 9232071 XFVKGMOUCVUYEU-OALUTQOASA-N 469.054 5.588 0 50 JKAA CCC(CC)C(=O)N(CCOC)Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3 12152811 DFQLAYKBYZROOO-UHFFFAOYSA-N 468.981 5.695 0 50 JKAA C[C@@H](CCN1CCC2(CC1)C[C@H]2C(=O)NCC1(c2ccccc2)CCOCC1)c1ccccc1 14879336 WCAZGJFCYQJIGE-IGKIAQTJSA-N 460.662 5.147 0 50 JKAA C[C@H](CNC(=O)/C=C/c1cccs1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 14970603 TVGPOMKLHNXAHR-RQWLHQTBSA-N 496.076 5.321 0 50 JKAA CN(Cc1ccc(OC2CCN(C(=O)c3ccco3)CC2)cc1)Cc1cc2ccccc2s1 15000192 XRDOSFGEPXNPBQ-UHFFFAOYSA-N 460.599 5.810 0 50 JKAA COc1cccc(-n2c(/C=C/c3cccs3)nc3ccc(I)cc3c2=O)c1 16319634 KBDBSBAJDLNFOF-CSKARUKUSA-N 486.334 5.231 0 50 JKAA O=C(CCCSC1=N[C@H](C(F)(F)F)C[C@@H](c2ccco2)N1)Nc1ccc(Cl)c(Cl)c1 18209819 KUGQPXBNFJCFFL-HOCLYGCPSA-N 480.339 6.060 0 50 JKAA Cc1sc2nc(SCc3c(Cl)cccc3Cl)n(Cc3cccnc3)c(=O)c2c1C 20343353 OEWVWOLTQVLDLH-UHFFFAOYSA-N 462.427 6.117 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc(OCC)c1OCC 22228518 SMCIYBXLOYRUSD-UHFFFAOYSA-N 454.548 5.449 0 50 JKAA C[C@H](CCc1ccc(-c2ccc(F)cc2F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 45068711 MVDWRWMXTNICJG-OAQYLSRUSA-N 469.019 6.672 0 50 JKAA CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137709871 ILOGOOOAUQKWMJ-YTFSRNRJSA-N 477.358 5.063 0 50 JKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(Cl)c(I)nc21 169976514 ZXQTULCPKSGGBW-UHFFFAOYSA-N 469.270 6.971 0 50 JKAA in-vitro CC(=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347936 ZOWCBYCKIFFBCB-ZWHAAAFESA-N 466.709 8.448 0 50 JKAA CC(=O)O[C@@H]1/C(=C/c2ccccc2)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257349359 NNZUOOHTQOJCFO-YKHAVZASSA-N 464.646 6.586 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3coc4ccc(C)cc4c3=O)C2=C1O 888089732 CRKKYEZGPILGFF-RUZDIDTESA-N 481.552 5.562 0 50 JKAA O=C(NCc1ccco1)c1c(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)sc2c1CCCC2 1775976095 JEWBCPNQYKFHAA-OALUTQOASA-N 454.979 5.546 0 50 JKAA COc1cc(-c2nc(-c3ccccc3Br)nn2CCOC(C)C)cc2c1O[C@@H](C)C2 1875347524 OQYCVLBHDAHVPE-HNNXBMFYSA-N 472.383 5.132 0 50 JKAA CCOC(=O)Nc1nc2ccc(-c3cc(Cc4nnc(O)c5ccccc45)ccc3F)cc2[nH]1 2357003031 DCSUGHIXMFUMOQ-UHFFFAOYSA-N 457.465 5.177 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4)ccc3o2)cc1Br 1168355 RZZLFEOOVSVQAF-UHFFFAOYSA-N 482.359 5.393 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2cc(Cl)ccc2C)cc1 1172136 GWCBQTOCUPCVRS-UHFFFAOYSA-N 477.413 5.753 0 50 JKAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2Cl)c1 2879208 VGBLDDOOPJFTNF-UHFFFAOYSA-N 482.911 6.029 0 50 JKAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 6296244 MXIRRVMQUREYBO-HXUWFJFHSA-N 493.629 5.193 0 50 JKAA Cc1sc2nc(SCc3nc4ccccc4[nH]3)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C 8426303 KKXHTPQXQPPCSU-UHFFFAOYSA-N 487.437 6.539 0 50 JKAA O=C1CN(C(=O)c2ccccc2)[C@@H](c2ccccc2Cl)c2cc(Br)ccc2N1 8453703 PEVLBOBWEYAUKG-NRFANRHFSA-N 455.739 5.286 0 50 JKAA CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(OC)cc3)=NN12 8817550 DZZXFSLRKYTBEG-QFIPXVFZSA-N 470.411 5.203 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Br)cc2)cc1 9462467 VPHLPYPZWWPVNW-JTHBVZDNSA-N 498.218 6.762 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](C(=O)c1ccccc1)Nc1ccc(Br)cc1-2 9601848 PHEABIRXFRAIAF-FQEVSTJZSA-N 471.380 5.207 0 50 JKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 9783273 HZSOAWAXVORIPI-UHFFFAOYSA-N 464.308 7.017 0 50 JKAA Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3C3CCCCCC3)ccc2s1 11882071 VSVWNPZOHFGSRV-IRLDBZIGSA-N 466.676 5.896 0 50 JKAA C[C@@H](c1cccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1ccccc1F 11910320 NAPWFYGEICKPOR-FQEVSTJZSA-N 474.601 6.765 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(CC3CCCCC3)CC2)c1 12079491 DEVDPQFCFCDYQY-DEOSSOPVSA-N 470.683 5.307 0 50 JKAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 12242611 QMVAWGWAQABMGF-AHWVRZQESA-N 488.538 5.141 0 50 JKAA CSc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccoc3)c(-c3ccc(Cl)cc3)nc2c1 12247401 VIERCIXOSQBXHY-HSZRJFAPSA-N 493.028 6.692 0 50 JKAA O=C(Nc1ccc(Br)cc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 12360216 GDIHPSRNDRABIX-UHFFFAOYSA-N 467.750 5.927 0 50 JKAA O=C(Nc1ccc(Br)cn1)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641310 RFSKPXKHVAIOHX-UHFFFAOYSA-N 461.275 5.560 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 15227332 FEUYXIQOQMIDCA-RCZVLFRGSA-N 493.357 5.219 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl)c1ccccc1F 15777192 MPMTVIISFZHQNC-AWEZNQCLSA-N 499.620 5.001 0 50 JKAA Cc1cccc(NC(=O)[C@@H](CC(C)C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18143832 VMFVHIXHRZVYFD-MKTBVKGBSA-N 478.592 5.240 0 50 JKAA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1scc(-c2ccccc2)c1C(=O)NC(C)C 20562714 YYVVUCRDGQDKPS-JOCHJYFZSA-N 450.604 5.966 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC)cc2OC)c1 100739135 WXHJGGUGWWLJGP-DHLKQENFSA-N 495.373 5.717 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccccc1F 238850466 BTMZUQIPLOYBMO-KCGNITGPSA-N 482.617 7.965 0 50 JKAA C[C@@H](CCC(=O)NCc1cccnc1)[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 334162370 RVZKCJDKHIMLLG-CWGVGEELSA-N 482.709 5.105 0 50 JKAA COc1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc2c1OCCO2 409415684 XEXWDLLSIGOUHN-LJQANCHMSA-N 458.489 5.083 0 50 JKAA Cc1ccc([C@H]2SC[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1 725241121 YCXPLSPPFIZWFZ-JWQCQUIFSA-N 459.567 5.753 0 50 JKAA CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 1775977318 SVFUAQWPNKGCFT-VXKWHMMOSA-N 459.929 6.458 0 50 JKAA O=C(Nc1ccc(Cn2cc(Br)cn2)cc1)c1cccc(COc2ccccc2Cl)c1 651149 JSJNXJHBBKYQDU-UHFFFAOYSA-N 496.792 6.179 0 50 JKAA O=C(c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccc2)CC1 655316 DQMYTYHYOILFEF-UHFFFAOYSA-N 491.926 5.092 0 50 JKAA Cc1sc(NC(=O)c2ccc(Br)o2)c(C(=O)OC(C)C)c1-c1ccc(F)cc1 679830 KSPOKLPHKHRDLG-UHFFFAOYSA-N 466.328 6.036 0 50 JKAA CCc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 999597 JKKJSZQFNIMFBA-MJGOQNOKSA-N 493.327 6.121 0 50 JKAA Cc1ccc2nc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)Oc3ccccc3)sc2c1 1064506 DTOGYBMZCOOEEW-JOCHJYFZSA-N 470.554 5.424 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4c[nH]c5ccccc45)cc3N2)cc1 1069886 VJWIMISZHHZTTG-IRLDBZIGSA-N 483.494 5.006 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 1109746 SBJSIUCKKXFBOG-UHFFFAOYSA-N 450.292 5.184 0 50 JKAA Cc1cc(C)c(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c(C)c1 1144246 VBTPRJIDJFVWLD-UHFFFAOYSA-N 487.419 5.208 0 50 JKAA Cc1cccc(OCC(=O)Nc2ccccc2-c2ccccc2NC(=O)COc2cccc(C)c2)c1 1171347 UEVXJZFYKVBMDV-UHFFFAOYSA-N 480.564 6.005 0 50 JKAA Cc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1Cl 1173588 NOVLENHSMNSENQ-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCCC2)c1ccccc1 2062100 LURMBEKANUTWDM-UHFFFAOYSA-N 469.404 6.284 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1-2 2062225 IGFCPXHVOACOQE-LJQANCHMSA-N 487.379 5.425 0 50 JKAA CN(C)c1ccc([C@@H](CC(=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 2079644 XOBDFCSXZOTBFC-HSZRJFAPSA-N 462.398 5.847 0 50 JKAA Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 2138959 VUCQNZUTDXUKPU-UHFFFAOYSA-N 468.003 5.817 0 50 JKAA Cc1nc(SCc2ccc(Br)cc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 2207841 ZBNRCNXEGHTUDU-UHFFFAOYSA-N 486.460 6.454 0 50 JKAA Cc1c2oc(=O)cc(-c3ccccc3)c2cc2c(-c3ccc(Cl)cc3)c(-c3ccccc3)oc12 2226297 MCMIPXABTNCJJC-UHFFFAOYSA-N 462.932 8.502 0 50 JKAA biogenic O=c1c2ccccc2nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccc(Br)cc1 2375986 GBIHRLWYYHVWME-UHFFFAOYSA-N 492.225 6.747 0 50 JKAA O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)N1CCc2ccccc21 2777820 KMZUISOPTWMQSI-UHFFFAOYSA-N 476.380 5.392 0 50 JKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)Nc3nc(-c4ccc(F)cc4)c(C)s3)c2c1 2785474 RZYIJBWKLCNOMF-UHFFFAOYSA-N 495.623 8.157 0 50 JKAA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc(C(C)(C)C)cc5)o4)nc3c2c1C 2798616 HREWUASMLOBMRI-UHFFFAOYSA-N 476.558 5.571 0 50 JKAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)NCc3ccc(F)cc3)cc2)c(C)c1 2853634 XIXRMVIABIQRHR-UHFFFAOYSA-N 457.596 5.038 0 50 JKAA S=C(Nc1cccc(Cl)c1Cl)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl 2858652 NNNHQVCUVAXEHW-UHFFFAOYSA-N 480.635 7.007 0 50 JKAA O=C(Nc1cc(Br)ccc1O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 2873046 MGMKFEGUEOJVRC-UHFFFAOYSA-N 483.269 5.197 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc1 2984981 QAVLFRKUPBHTEQ-UHFFFAOYSA-N 479.989 6.454 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1 2985497 BGGUQVMODYUFRD-UHFFFAOYSA-N 453.523 5.783 0 50 JKAA CCOc1ccc(-c2nc3c(c(SCC(=O)N4CCCCC4)n2)Cc2cc(C)ccc2O3)cc1 8603961 HRFLRDUSRGJOLA-UHFFFAOYSA-N 475.614 5.652 0 50 JKAA CC[C@@H](Sc1nnc(NC(=O)/C=C/c2ccccc2)s1)C(=O)Nc1ccc(Cl)cc1 9087787 CLVPTYASJLXUQM-MSGBMKDASA-N 458.996 5.353 0 50 JKAA CC[C@H](C)n1cc(C(=O)N(C)Cc2cccc3ccccc23)c(=O)c(C(=O)N2CCCCCC2)c1 11872287 ZMAIUDWZIASGLX-NRFANRHFSA-N 473.617 5.261 0 50 JKAA O=C1CC[C@@H]2CN(Cc3ccc4c(c3)OCO4)CC[C@@H]2N1CCC(c1ccccc1)c1ccccc1 11880152 HXXMDQAMHIDMDX-IAPPQJPRSA-N 482.624 5.450 0 50 JKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)COc3ccc(Cl)cc3C)C2)n1 12037183 QLVGTAGIIJSVBQ-LJQANCHMSA-N 453.945 5.338 0 50 JKAA Fc1ccc(CSc2nnc(C3CCN(Cc4ccco4)CC3)n2Cc2ccccc2)cc1 12457367 XDYSMJJXEPYDJX-UHFFFAOYSA-N 462.594 5.730 0 50 JKAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cn(CC)c2ccccc12 14135763 WVARMXNVWWQQAF-UHFFFAOYSA-N 473.524 5.689 0 50 JKAA COc1cccc(N[C@@H](c2cc(Cl)cc(Cl)c2OC)P2(=O)OCC(C)(C)CO2)c1 22017864 QBDITZYKGWZQAF-LJQANCHMSA-N 460.294 6.387 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 25576707 JBOBXRUHHLBHDG-RPLLCQBOSA-N 473.359 6.899 0 50 JKAA FC(F)(F)Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 25579352 PNXSJGAKSGNJAD-RBBKRZOGSA-N 489.291 6.590 0 50 JKAA BrC1(Br)[C@H]2C[C@]34CC=CC[C@@]3(C[C@H]21)C4(Br)Br 71786851 GKRZJKHPXKOPBA-FIRGSJFUSA-N 475.844 5.335 0 50 JKAA Cc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)c(C)c1 100113489 UCLGFUBTHKBLNU-VCXDHIOWSA-N 492.013 5.404 0 50 JKAA Clc1ccc(C2=NN3[C@H](c4ccccc4Cl)Oc4ccc(Br)cc4[C@H]3C2)cc1 100729362 QSYACYUWZQHUCP-IRLDBZIGSA-N 474.185 6.998 0 50 JKAA Brc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1 118591567 DRQMSTXYCLCAHO-UHFFFAOYSA-N 467.164 6.398 0 50 JKAA Brc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1 140511657 SJOKONNBSXFPSN-UHFFFAOYSA-N 487.400 8.643 0 50 JKAA O=C(Nc1cccc(-c2csc(-c3cccnc3)n2)c1)c1ccccc1C(=O)c1ccccc1 170538019 GWOLMWQXVORKMT-UHFFFAOYSA-N 461.546 6.355 0 50 JKAA C[C@@H]1C[C@@H]1c1ccc(CCC(=O)Nc2ccc(NC(=O)CCc3ccc([C@H]4C[C@H]4C)o3)cc2)o1 245227205 FYAKIZVYYGFMMM-LFVIRAHLSA-N 460.574 6.262 0 50 JKAA Cn1cc(CCCC(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc21 1775942449 OBXBQLYBJNYTEL-VWLOTQADSA-N 465.597 5.057 0 50 JKAA Cc1cc(Oc2ccc([C@@H]3Nc4ccccc4C(=O)N3C[C@@H]3CCCO3)c(Cl)c2)ccc1F 1776003507 UVTAEQQQXQOBTH-UQBPGWFLSA-N 466.940 6.325 0 50 JKAA O=C(NCc1oc2ccc(Cl)cc2c1-c1ccccc1)c1cc2c(s1)CCCNC2=O 1875337063 QZCXYDNQURKFSN-UHFFFAOYSA-N 450.947 5.421 0 50 JKAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3oc4ccccc4c3C[S@](C)=O)c2)c1 2325878244 IXVRBIPCIXHKMB-UMSFTDKQSA-N 475.570 5.194 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1ccccc1Br)N(c1ccc(C)cc1)C(=O)C2 630684 XLBSCEDFAITADF-DEOSSOPVSA-N 452.348 5.453 0 50 JKAA O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)NCc1ccco1 632053 USXRYFOGRUAYSS-UHFFFAOYSA-N 473.579 5.116 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1Br 907394 SHLVPIKVGDWTGS-UHFFFAOYSA-N 451.777 5.112 0 50 JKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(Br)c(NC(=O)c2ccccc2)c1 1207251 YCYMVWNZWQWVAS-UHFFFAOYSA-N 473.754 5.681 0 50 JKAA CCc1ccccc1NC(=O)c1cc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2n1 1218899 CPVOXTDLLGZFKK-UHFFFAOYSA-N 470.451 5.247 0 50 JKAA CC[C@@H]1CCc2c(sc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)c2C(N)=O)C1 2084474 WEGYZOWQYFPDEY-LLVKDONJSA-N 478.401 5.884 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccccc2)cc1 2093407 QILXLQBNUDAOES-UHFFFAOYSA-N 482.968 5.856 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1C 2260409 JJQDRIAWSFKKEC-UHFFFAOYSA-N 496.057 5.937 0 50 JKAA Cc1ccc(-c2nc3ccc(Cl)cc3c(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)c2C)cc1 2317809 RQEBAXSXHRGBLJ-UHFFFAOYSA-N 498.793 7.519 0 50 JKAA COc1ccccc1-n1c(SCC(=O)N(c2ccccc2)c2ccccc2)nc2ccccc2c1=O 2344348 OAWNJOAPPHVZNT-UHFFFAOYSA-N 493.588 5.851 0 50 JKAA COc1ccccc1NC(=O)c1sc2ncn(Cc3cccc4ccccc34)c(=O)c2c1C 2837788 QYAGGNKNMUBSOE-UHFFFAOYSA-N 455.539 5.229 0 50 JKAA COc1ccc(-c2nnc(SCc3cccc(Br)c3)n2Cc2ccccc2)cc1 2839694 AQZFIZHBWKKLAW-UHFFFAOYSA-N 466.404 6.057 0 50 JKAA CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)c(Cl)c1 2859473 QJTQZHUEOKVIET-UHFFFAOYSA-N 490.243 6.134 0 50 JKAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3Cl)ccc2C)c1 2886479 HEEYMHYYOHBCNR-UHFFFAOYSA-N 463.386 5.972 0 50 JKAA O=C(NCc1cccs1)c1ccc(CSc2nc3ccncc3n2Cc2ccccc2F)cc1 8606379 PJOGDYZSGSKSTM-UHFFFAOYSA-N 488.613 5.903 0 50 JKAA CN(Cc1cccc(OC[C@@H]2CCCN(C(=O)CC3CCCC3)C2)c1)Cc1ccc2ncccc2c1 11912678 WONCULJFBJCTEB-HHHXNRCGSA-N 485.672 6.065 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2)cc1 12194062 NTZGJENPMRLERW-JTHBVZDNSA-N 459.760 6.898 0 50 JKAA COc1ccc(/C=C(/NC(=O)c2cccc(Cl)c2)C(=O)Nc2cccc(C)c2)cc1OC 15723092 LGRPBYNNUFGDRM-FYJGNVAPSA-N 450.922 5.075 0 50 JKAA c1ccc(C[n+]2c(-c3ccccc3)c(-c3ccccc3)cc(-c3ccccc3)c2-c2ccccc2)cc1 15770866 IAHWNZXEMNXPKQ-UHFFFAOYSA-N 474.627 8.690 0 50 JKAA CCOc1c([C@@H](C(=S)Nc2ccccc2)c2ccccc2)s/c(=N\c2ccccc2)c2ncnn12 15776449 CLPPMLKTNYYRHQ-GXVOMRLJSA-N 497.649 5.993 0 50 JKAA Cc1cc(C(F)(F)F)nc2sc(C(=O)Nc3nn(Cc4ccccc4)cc3Cl)c(N)c12 20613878 XFHDXRQFWMNDPL-UHFFFAOYSA-N 465.888 5.356 0 50 JKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1cc(OC)c(OC)c(OC)c1)O2 25582902 ORUWSFZGCKYXBH-AMGIVPHBSA-N 460.530 5.353 0 50 JKAA Cc1ccccc1OC[C@@H](O)CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 245239421 ISIWOFICMJUWIO-RBJSKKJNSA-N 458.646 6.130 0 50 JKAA CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5C[C@H](C)C[C@@H](C)C5)CC[C@]4(C)[C@@H]3CC[C@@]21C 253505673 LLKWFOGYGSHBRH-JZJAPMPJSA-N 497.764 6.680 0 50 JKAA biogenic CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]21 257349524 OSJOXBNMNHOGQO-NQCONXDMSA-N 460.743 7.256 0 50 JKAA COc1cc([C@H]2CC(c3c(O)oc(C)cc3=O)=Nc3ccccc3S2)cc(OC)c1OC 409414331 TUTBQMADGXJOPA-OAQYLSRUSA-N 453.516 5.038 0 50 JKAA O=C(O)CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)c1ccccc1 958528074 VYLIVBNKWKGEBY-UHFFFAOYSA-N 463.533 6.112 0 50 JKAA O=C(Nc1nc(-c2ccccc2C(F)(F)F)cs1)c1cc(Cl)cc(Br)c1 1875303668 HUCSNIQTWUKFJL-UHFFFAOYSA-N 461.690 6.497 0 50 JKAA Cc1ccccc1Cc1nc([C@H](C)OCc2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 1875348339 NUWMIKZXUMSQKU-IBGZPJMESA-N 451.492 6.463 0 50 JKAA CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cn(-c2ccc(Br)cc2)cn1 2325860411 HPTUXFSZQLTDEU-CVEARBPZSA-N 470.367 5.332 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CCCC[C@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1 636934 RCLWEFUGSGSEIX-QZTJIDSGSA-N 490.218 6.555 0 50 JKAA CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 1063964 UAQAHMZSJNETEY-UHFFFAOYSA-N 465.406 5.531 0 50 JKAA COc1cccc(OC)c1C(=O)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 1112799 ARXLTWPNVUOSJE-UHFFFAOYSA-N 453.292 5.527 0 50 JKAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 1177948 KYDUIPXSTQNXPH-UHFFFAOYSA-N 482.911 5.188 0 50 JKAA O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccccc3Br)nc2c1 1184032 OXOACJOWBLXTDD-UHFFFAOYSA-N 457.711 5.928 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1198263 CGEAFBUKQAGEIN-UHFFFAOYSA-N 462.493 5.102 0 50 JKAA C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1 1893694 IVIQHHCTWSXXCT-WENCNXQZSA-N 495.579 6.019 0 50 JKAA CCCCc1ccc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccc(Br)cc23)cc1 2111262 AUTKTXHFNSRXQI-UHFFFAOYSA-N 473.414 7.568 0 50 JKAA CC(C)c1ccc(-c2coc3cc(OCC(=O)Nc4ccc(F)c(F)c4F)ccc3c2=O)cc1 2826596 OEISGXQPCKKUGT-UHFFFAOYSA-N 467.443 6.018 0 50 JKAA CC[C@@H](c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 2877683 DHQYLYLOLHFKIY-FQEVSTJZSA-N 478.335 5.440 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)COc3ccccc3)c2C(=O)Nc2ccccc2Cl)C1 3002445 MJADFQGMUJSAQK-OAHLLOKOSA-N 454.979 5.796 0 50 JKAA CC(C)OC(=O)c1c(C(=O)OC(C)C)c2c3ccccc3ccn2c1C(=O)c1ccc(F)cc1 4542530 ZAOQQQBZUMLZBZ-UHFFFAOYSA-N 461.489 5.593 0 50 JKAA CCCCOc1ccc(C2OCC3(CO2)COC(c2ccc(OCCCC)cc2)OC3)cc1 8396740 YBYZPHNWHMGCTN-UHFFFAOYSA-N 456.579 5.822 0 50 JKAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)/C=C/c2cccc(F)c2)CC1 11911781 ZINDSURFGOWQQW-VMPITWQZSA-N 461.459 5.218 0 50 JKAA CC[C@H](NC(=O)CC[C@@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1)c1nc2cc(C)ccc2[nH]1 12150434 GWTKZQYNYFEZNF-JHOBJCJYSA-N 498.627 5.272 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)c(Cl)c1 13749328 IGAREVVAXQKMGO-PXNSSMCTSA-N 480.214 7.060 0 50 JKAA COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c2ccccc2)cc1 13898705 SKUUQIWBXWEMEK-LHLOQNFPSA-N 454.570 5.937 0 50 JKAA CCCCn1nc(C)c2c(C(=O)Nc3cc(C)n(Cc4ccccc4Cl)n3)cc(C)nc21 13961356 CXQNMDHYABCSNC-UHFFFAOYSA-N 450.974 5.307 0 50 JKAA C[C@H](OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1cccc(Br)c1)C(Cl)=C(Cl)Cl 16133914 UZMLTHKDUIBTGY-LEWSCRJBSA-N 481.601 5.787 0 50 JKAA O=C(c1ccc(-c2cccc(F)c2)cc1)N1CCC(Oc2cccc(CN3CCOCC3)c2)CC1 19745631 MQZCFAAIUJGPJV-UHFFFAOYSA-N 474.576 5.009 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1OC 19912467 BBYARQBXLFIVMA-GBXCKJPGSA-N 483.337 5.848 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H]1C[C@@H]1c1ccc(Cl)cc1 20214624 WEMCBMZUOGDQQS-CVEARBPZSA-N 481.836 6.260 0 50 JKAA c1ccc(-c2ccccc2P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1 86036913 MSKLBRMTWIUCEQ-UHFFFAOYSA-N 454.638 8.398 0 50 JKAA COc1ccccc1N1C(=O)C[C@@H](Sc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)C1=O 100115426 SKXFOHIFTQRVNS-OAQYLSRUSA-N 475.957 5.383 0 50 JKAA Fc1cccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(OCc6ccccc6)cc5)no4)c3CO2)c1 263615659 DNRDQGZPTDSOLP-DEOSSOPVSA-N 468.488 5.590 0 50 JKAA CCOc1cc(CN2CCC([C@@H](Cc3cccc(C(F)(F)F)c3)N(C)C(=O)CC)CC2)ccc1O 299764449 ZUWFIURNQIGRRN-HSZRJFAPSA-N 492.582 5.501 0 50 JKAA CC1=CCC(C)(C)C=CC[C@]2(C)Oc3c(C=O)c(O)c(C=O)c(O)c3[C@@H](c3ccccc3)[C@H]2CC1 936069310 SCJBVAONMYLOHE-QEGDFHJFSA-N 474.597 6.725 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@H](C)CN4)[C@H](C)[C@@H]32)C1 1772491592 JOQMJOQWYFDNSH-YZOTWMNFSA-N 457.699 5.938 0 50 JKAA COC(=O)[C@@H]1CN(C(=O)C2(Cc3cccc(Cl)c3)CCCC2)Cc2c1cccc2C(F)(F)F 1875342841 JKVLUQCFUWIWGK-HXUWFJFHSA-N 479.926 5.761 0 50 JKAA Cc1ccc(CC(=O)NC[C@@H]2CN(C(=O)[C@H]3CC[C@]4(C3)CC4(F)F)Cc3ccccc32)cc1Cl 1875346711 MAIWAKZFMDRTEH-UTAZYMRLSA-N 486.990 5.259 0 50 JKAA CCCN(C(=O)c1cc(F)cnc1NC1CC(F)(F)C1)[C@@H](C)c1ccc(Cl)c(Cl)c1 1875347105 RGWPOTMDWSUVFX-LBPRGKRZSA-N 460.327 6.351 0 50 JKAA C[C@@H](NC(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)CCCC2 2325860650 ONVVGTTUZVYVPO-MWTRTKDXSA-N 474.432 5.153 0 50 JKAA Cc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)sc2c1 730370 HVTOXOYBNABPOT-OAHLLOKOSA-N 463.024 5.679 0 50 JKAA COc1cc(OC)c(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 1011831 GDUYCCKARXZWDY-PXNMLYILSA-N 454.729 5.361 0 50 JKAA O=C(Nc1cc(Br)ccc1O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 1059372 ZKWPLZRKPRKUBD-UHFFFAOYSA-N 477.240 5.136 0 50 JKAA COc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1 1063849 HUICQBYVMSMCLJ-UHFFFAOYSA-N 453.873 5.555 0 50 JKAA CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c(C(=O)OCC)c1C 1073372 HRSLTKCSVNEUHM-UHFFFAOYSA-N 489.553 5.272 0 50 JKAA COc1ccccc1C(=O)NC(=O)Nc1ccc(-n2nc(-c3ccccc3)cc2C(F)(F)F)cc1 1425786 MELRLYOVHBBUPF-UHFFFAOYSA-N 480.446 5.529 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccccc2Cl)sc(C)c1-c1ccc(OC)cc1 2101413 SYERXROULVJYCG-UHFFFAOYSA-N 459.951 5.580 0 50 JKAA Clc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)O2)[C@H](c2cccs2)N2NC=NC2=N1 2245284 NHTDUBIZKDIOPE-SFTDATJTSA-N 497.805 5.968 0 50 JKAA CCOCCCn1c(S)nnc1-c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 2792642 MAGCRXWZTWILQY-GDBMZVCRSA-N 486.951 5.171 0 50 JKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccncc1)O2 6475513 DERCECTVEREADK-UKILVPOCSA-N 456.343 6.240 0 50 JKAA Cc1c(NC(=O)Nc2ccc(Br)cc2F)sc2nc3n(c(=O)c12)CC[C@@H](C)CC3 8605168 QCSMFXJPMQNEEP-JTQLQIEISA-N 479.375 5.284 0 50 JKAA COc1ccccc1-n1c(/C=C/c2ccccc2C)nc2ccc(I)cc2c1=O 9272202 MAYLVJBKVACOQV-SDNWHVSQSA-N 494.332 5.478 0 50 JKAA CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1 9846254 MAPUTJAMCIDXKU-UHFFFAOYSA-N 457.574 5.080 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(OC)c2OC)cc1 12195772 DTBBEASNBQWAEZ-HFZDXXHNSA-N 480.948 5.617 0 50 JKAA COc1cc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc(OC)c1OC 12656288 VHGHQPVYSFVISC-OAQYLSRUSA-N 453.516 5.038 0 50 JKAA biogenic COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)c1cccc(OC)c1 14997854 CWXFTZNEJNURQG-UHFFFAOYSA-N 470.569 5.516 0 50 JKAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N3CCCC[C@@H]3c3cccnc3)c2n1Cc1ccccc1 15071082 SKZRIRDLDGNUCA-HHHXNRCGSA-N 495.627 5.750 0 50 JKAA O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1c2ccccc2c2ccccc21 19770618 ZKYOLXTWDQZHCY-HHHXNRCGSA-N 475.636 5.563 0 50 JKAA COc1cc(-c2nnc(SCc3csc(-c4ccccc4C)n3)n2C)cc(OC)c1OC 20419152 WAVGJPTZGZRIDA-UHFFFAOYSA-N 468.604 5.232 0 50 JKAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@@H]3c3cccs3)c2n1 21150662 JIURWQFYKZISIX-QGZVFWFLSA-N 454.502 5.381 0 50 JKAA COc1ccc(N(Cc2ccc(Br)cc2)C(=O)COc2ccc(Cl)c(Cl)c2)cc1 22014271 KJMUDJCEFKYHKA-UHFFFAOYSA-N 495.200 6.377 0 50 JKAA Brc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)c1 25576798 RHIOLYIQGGBLEK-RSXGOPAZSA-N 455.355 6.845 0 50 JKAA CCc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(Br)ccc2OC)cc1 25782920 KABUFLXPVRLQGO-RCZVLFRGSA-N 463.375 6.262 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 118915932 CNHACNVJEKRLHF-XWMRTDJBSA-N 455.683 5.761 0 50 JKAA O=C(COc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1 239305980 GGKIWEQWZIVAIU-DSJQIVRYSA-N 475.544 5.173 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@@H]3CC[C@]12C 253501669 QNCSSTYPDRITJP-CFIFOANRSA-N 491.760 8.648 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=CC[C@@]2(O)C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)C[C@H]3O 257349916 SLZZBNUTQBOBSD-PCQNJLHBSA-N 472.710 6.067 0 50 JKAA O=C(c1ccccn1)N1CCC[C@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 299762450 WTGQCSARHXDTPL-VWLOTQADSA-N 469.629 5.392 0 50 JKAA c1cncc(Cc2nc(-c3cccc(OC[C@@H]4CCCO4)c3)n(-c3cccc4c3CCCC4)n2)c1 1875349102 MPHPJYPOGZIANP-VWLOTQADSA-N 466.585 5.357 0 50 JKAA Cc1cc(=NC(=O)NC[C@@H](O)c2ccc(-c3ccccc3)cc2)c2cc(Br)ccc2[nH]1 1875351661 DWXYWTZKACIORT-XMMPIXPASA-N 476.374 5.250 0 50 JKAA C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)CC(Cc1ccccc1)Cc1ccccc1 1875352600 MTCYPXKZQYVEEG-VWLOTQADSA-N 487.647 7.037 0 50 JKAA COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C)c1-c1cccc(Cl)c1 673528 SKQQTFXXDAQZGB-UHFFFAOYSA-N 453.903 5.522 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)Nc1ccc(F)cc1 731900 WXYWZWYHCIMAMR-UHFFFAOYSA-N 485.993 5.459 0 50 JKAA O=C(NCc1ccccc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 825703 JRZOAKZIFHLVCH-UHFFFAOYSA-N 456.567 5.012 0 50 JKAA COc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)cc1OC 1013683 YUWYOGHBLKMJBG-UHFFFAOYSA-N 482.871 5.400 0 50 JKAA COc1ccc(NC(=O)CCC(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)cc1 1075118 FYHWPDIRBWQUGK-UHFFFAOYSA-N 467.905 5.030 0 50 JKAA aggregator Cc1c(Cl)cccc1NC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 1111375 HJTNHINUCFBPIA-UHFFFAOYSA-N 451.035 5.993 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)c1 1181295 YJNHBMABCXBDCR-UHFFFAOYSA-N 463.584 5.416 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=S)NC(=O)c1cccs1 1186374 ILETUIXYCWYOBC-UHFFFAOYSA-N 462.383 6.298 0 50 JKAA CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 1904663 XZZZAIVIDDNDFY-LJQANCHMSA-N 485.558 5.137 0 50 JKAA biogenic O=C1c2c(c3cc(Cl)ccc3n2Cc2ccccc2)CCC1(Cc1ccccc1)Cc1ccccc1 2075247 BPTQSBYVARIQCO-UHFFFAOYSA-N 490.046 7.944 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1Cl 2301869 VPIRDDUHAQFZIW-UHFFFAOYSA-N 487.968 6.437 0 50 JKAA Cc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(Cl)cc12 2311816 IHNXCRUTSAONJS-UHFFFAOYSA-N 457.910 5.147 0 50 JKAA CC[C@H](Sc1nnc(Cc2cccc3ccccc23)n1C)C(=O)Nc1ccc(Cl)cc1 2836833 BKLKVHATJFYLMP-NRFANRHFSA-N 450.995 5.722 0 50 JKAA CCCCC(=O)N(c1ccc(Br)cc1)c1nc(-c2ccc(OC)cc2)c(C)s1 2838954 ZQIZWQKYUCADSD-UHFFFAOYSA-N 459.409 6.745 0 50 JKAA CCC(C)(C)c1ccc(OCCOCCN2C(=O)c3ccccc3C2=O)c(C(C)(C)CC)c1 2903753 WXNFDUVJKRDXCB-UHFFFAOYSA-N 451.607 5.753 0 50 JKAA O=c1c(-c2ccccc2Cl)c(C(F)(F)F)oc2cc(OCc3cnn(-c4ccccc4)c3)ccc12 3000175 LLJADIOLIILMIE-UHFFFAOYSA-N 496.872 6.897 0 50 JKAA CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](c1ccccc1)C2 8454196 UDYCLKYENNBCOB-FCCHGPORSA-N 463.643 6.352 0 50 JKAA O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 8717665 BLKBXNWQCDZQHQ-NZQKXSOJSA-N 498.739 5.590 0 50 JKAA COC(=O)c1sc2nc(CN3CCCCCC3)ccc2c1NC(=O)c1c(F)cccc1Cl 12243857 SLLJEPSQOYZOLM-UHFFFAOYSA-N 475.973 5.504 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc3ncccc23)CC1 14959746 MTLBKWDFBUCKOD-MUUNZHRXSA-N 487.644 6.031 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCC2)c2n1-c1ccccc1S[C@H](c1ccccc1Cl)C2 14986739 MSVUDXMDBBYVNH-QHCPKHFHSA-N 450.991 5.425 0 50 JKAA O=C(O/C(=C/c1nccn1Cc1ccccc1Cl)c1ccc(F)cc1)c1ccc(F)cc1 15799392 ULPQGOMRMNCBMS-HZHRSRAPSA-N 450.872 6.218 0 50 JKAA C[C@@H]1CN(C(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CC[C@H](C(C)(C)C)C3)C[C@@H](C)O1 15822774 RXFOSENFAIOFRV-NUJGCVRESA-N 472.626 5.540 0 50 JKAA Cn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1csc(-c2ccc(F)cc2)n1 20468196 SQBINSUXTFINDD-UHFFFAOYSA-N 468.623 6.247 0 50 JKAA c1ccc(-c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)n3C[C@H]3CCCO3)cs2)cc1 20530493 DMGFALKEWDTMTP-LJQANCHMSA-N 478.599 5.269 0 50 JKAA CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)n1nnc2ccccc21 44831752 ZWFTXRDNFPCOSI-DEOSSOPVSA-N 454.530 5.025 0 50 JKAA CCOP(=O)(OCC)OC1=C[C@H]2[C@H](CCCCC23OCCO3)[C@@H]2[C@@H](C(C)C)CC[C@]12C 71786578 FAXQAJGIPUCNIU-UZCBEENBSA-N 456.560 6.320 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1OC 239338602 KURWRDBUDQATTN-YKSBVNFPSA-N 489.786 6.906 0 50 JKAA CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c12 252694581 MTNONFBNNHZHJD-WGSAOQKQSA-N 471.594 5.681 0 50 JKAA biogenic O[C@H](c1ccc(F)cc1)C1CCN(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)CC1 731038337 PBUYPHOLGYVOQM-OAQYLSRUSA-N 450.501 5.914 0 50 JKAA COc1ccc(-c2coc3c(c(O)cc4oc(-c5ccccc5)c(CC(=O)O)c43)c2=O)cc1OC 1848442934 PFUNTLQKIOBXDQ-UHFFFAOYSA-N 472.449 5.223 0 50 JKAA CC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(C)nc3sc(C(=O)Nc4ccc(C)cc4)c(N)c3c2C[C@@]1(C)O 1857795500 LHDNQFNJDIHJRY-IQANXLHVSA-N 499.636 5.392 0 50 JKAA Brc1ccc2cc(-c3nnc(COc4ccc(-c5nc6ccccc6[nH]5)cc4)o3)ccc2c1 1875352761 CYJDCWBIGUQYQR-UHFFFAOYSA-N 497.352 6.775 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@H]3C2=O)cc1Br 670010 YWNITLCDSNIHGU-FGEXJBCWSA-N 458.355 5.328 0 50 JKAA COc1cc(NC(=O)COc2ccc(Cl)cc2C)ccc1NC(=O)c1cc2ccccc2o1 677931 JZGNXDBCIPJWPA-UHFFFAOYSA-N 464.905 5.673 0 50 JKAA O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1Cc1ccccc1 953969 PCUFSHHOBCRZTP-HHHXNRCGSA-N 479.561 5.420 0 50 JKAA aggregator O=C(Nc1ccccc1)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 1113615 ZKNHHNMJBKPHDD-UHFFFAOYSA-N 463.566 5.874 0 50 JKAA Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 1158481 KSNMDDFVLJRUPI-LFIBNONCSA-N 487.560 5.004 0 50 JKAA COc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 2087971 VTQKIYBENIRTKX-MRXNPFEDSA-N 494.414 6.069 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)nc3ccccc3c2=O)cc1 2262952 XSVCDLFJGLPDTN-UHFFFAOYSA-N 494.414 5.496 0 50 JKAA COC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc2c1CC[C@H](C(C)(C)C)C2 2739545 IWLHIWMCRYTMLU-ZDUSSCGKSA-N 467.534 5.548 0 50 JKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cccc(I)c1 2810282 PRPFTJMRQOSVOH-UHFFFAOYSA-N 450.103 5.396 0 50 JKAA O=C(Nc1ccccc1)N(CCN(Cc1ccccc1)C(=O)Nc1ccccc1)Cc1ccccc1 8398497 VGVHIUGPJGRMTH-UHFFFAOYSA-N 478.596 6.455 0 50 JKAA O=c1oc2ccccc2c2c1C(c1ccc(Br)cc1)c1c(c3ccccc3oc1=O)O2 9301287 LSBYPLIRDHHLEN-UHFFFAOYSA-N 473.278 5.948 0 50 JKAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 11565539 HCMPPHRPBJSGOM-QHHAFSJGSA-N 458.197 6.999 0 50 JKAA CCC(=O)[C@H]1CCCN(C(=O)c2cc(NC(=O)c3ccccc3)cc3ncn(C4CCCC4)c23)C1 11790382 UBUXUGVRASHADU-FQEVSTJZSA-N 472.589 5.235 0 50 JKAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCCc5ccccc5F)cc4c3)CC2)cc1 12278956 IAXOYVASDOYBNV-UHFFFAOYSA-N 486.587 5.336 0 50 JKAA COc1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1COc1ccccc1Br 13959790 XBIWAJQZLKTSJP-UHFFFAOYSA-N 495.417 6.555 0 50 JKAA COc1cccc(C[C@@H](C2CCN(CC[C@@H](C)c3ccccc3)CC2)N(C)C(=O)c2ccccn2)c1 14882341 ADYRIJXXZTVRRX-HLADLETHSA-N 485.672 5.679 0 50 JKAA Fc1ccc2cc(CNCc3cn4c(n3)SCC4)c(OCCSc3ccccc3)nc2c1 14985927 IZBBGIMOWKXEKW-UHFFFAOYSA-N 466.607 5.137 0 50 JKAA O=C(c1c(F)ccc(F)c1F)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 14989139 ILSWLYOODTVKQJ-IBGZPJMESA-N 474.486 5.643 0 50 JKAA CN(C)c1nc2cc(F)ccc2cc1CN(Cc1ccco1)C(=O)c1cc(-c2ccccc2)n[nH]1 15003015 PYXZOZWRBJJOCR-UHFFFAOYSA-N 469.520 5.266 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1cccs1)O2 17281918 QVOSOVBNUAPCNF-QPPBQGQZSA-N 451.378 7.450 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3cc(C)ccc3n2)cc1 19850707 YUDGMHYLWYMZQW-UHFFFAOYSA-N 465.597 5.567 0 50 JKAA COc1cc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(F)cc4)c3n2)ccc1OC(F)F 20604992 RDNKTAXVDUMPGO-UHFFFAOYSA-N 467.369 6.164 0 50 JKAA CC(C)c1cc([C@@H]2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)no1 21718909 PELLPWFUAPAWQN-IBGZPJMESA-N 469.467 5.504 0 50 JKAA COc1cc(/C=c2/sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)ccc1OCCC(C)C 26687401 BANNMORHLUQSFY-XQNSMLJCSA-N 477.630 5.097 0 50 JKAA CC(C)(C1=N[C@@H](c2ccccc2)[C@H](c2ccccc2)O1)C1=N[C@@H](c2ccccc2)[C@H](c2ccccc2)O1 137911848 ZWWGNCSTEMMQOQ-KRCBVYEFSA-N 486.615 7.835 0 50 JKAA CCOc1cccc2c1O[C@@H](c1cccc(OC)c1)N1N=C(c3ccc(Br)cc3)C[C@@H]21 229808887 UBCCOCABRYZCIN-DHLKQENFSA-N 479.374 6.099 0 50 JKAA CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c1cccnc1)[C@]21C(=O)Nc2ccccc21 245312267 SIIKHIDEESCFAH-GURVGDRESA-N 491.591 5.060 0 50 JKAA C[C@H](CCC[C@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 248292505 UUJFMJBANZOMSO-XPBZXDJWSA-N 464.734 7.640 0 50 JKAA biogenic O=C1C[C@H](c2coc3ccccc3c2=O)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253402743 GQLOHVHMMZHTOC-GOSISDBHSA-N 454.409 5.147 0 50 JKAA biogenic CC(=O)O[C@@H]1C=C2C[C@@H](SC(C)=O)[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@@]43CCC(=O)O3)[C@@]2(C)CC1 253500065 VOVJBCRTCDHDSH-WNNGAPMSSA-N 460.636 5.215 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]4C3=CC[C@@]2(OC(C)=O)C1 257349579 PAORNBYCIRYOGU-NTPHTVCSSA-N 498.748 7.811 0 50 JKAA CC(=O)[C@@H]1[C@H](c2ccccc2)c2c(C)nc3sc(C(=O)Nc4ccccc4)c(N)c3c2C[C@@]1(C)O 1857795489 GGAHVRVYBVQPHE-MOSBNWHCSA-N 485.609 5.083 0 50 JKAA O=C(NC[C@H](Cc1ccccc1)[C@H]1CCCCN1C(=O)c1ccc(Cl)c(F)c1)[C@H]1CC1(F)F 1875347227 RRSUOTCYZONNAF-NNMXDRDESA-N 478.942 5.104 0 50 JKAA Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)cc1C 1128653 VLYJFEZXFDPRAU-UHFFFAOYSA-N 465.804 5.246 0 50 JKAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N2CCC(C)CC2)cc1)S(=O)(=O)c1ccccc1 1199213 JJZZVUIQYOYMMA-UHFFFAOYSA-N 497.060 5.916 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)c2ccccc12 2094305 ICVAZEYIPMPZHA-SANMLTNESA-N 496.567 6.635 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(CC)s3)nc3ccccc23)sc2c1CCCC2 2112182 XIJNSKAIRLZVNN-UHFFFAOYSA-N 490.650 6.895 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 2305298 GEVMNDMEFWXNRS-LSDHHAIUSA-N 489.712 6.756 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCCC2 2756132 KGPKTVRXCNPTNY-UHFFFAOYSA-N 454.979 6.184 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1F)c1cccc(COc2ccc(Br)cc2)c1 2767155 DRAUFHWJABPZIF-UHFFFAOYSA-N 468.244 6.438 0 50 JKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc(Cl)cc1Cl 2824234 IMHNZPMCFMWSON-UHFFFAOYSA-N 476.772 6.582 0 50 JKAA COc1c(C)cc(Br)cc1C(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 2860900 LBKKSCZEMVFQGB-UHFFFAOYSA-N 473.754 5.924 0 50 JKAA O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 2867503 DBGOXXDJAHZTRF-UHFFFAOYSA-N 474.351 6.101 0 50 JKAA O=C(OCc1ccc(C(=O)c2ccccc2)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1 2868310 VBAXDYSEBLFWOH-UHFFFAOYSA-N 460.489 5.992 0 50 JKAA COc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3cccc(C)c3)n2)cc1OC 2875827 PMYXYJVLXNZMDW-UHFFFAOYSA-N 485.569 5.602 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)c4ccccc4I)ccc3o2)cc1 2971382 SMDYHTRCLDJDCI-UHFFFAOYSA-N 470.266 5.360 0 50 JKAA Cc1c(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)oc2ccccc12 2994960 VKFVNPPXKMKFNJ-UHFFFAOYSA-N 477.998 6.798 0 50 JKAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 4017451 XKKQNBSDKFGYOR-CYBMUJFWSA-N 465.661 5.673 0 50 JKAA O=C(NCCCCCCNC(=O)c1ccc(Br)s1)c1ccc(Br)s1 8829110 RBEXDJOVPFVOLD-UHFFFAOYSA-N 494.274 5.055 0 50 JKAA aggregator Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnc(NC(=O)c3ccccc3Cl)s2)c(C)c1 9011715 DQOLQWHVYNRGGI-AWEZNQCLSA-N 461.012 5.488 0 50 JKAA O=C(c1ccco1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc3nccnc23)CC1 11789084 IDSGWOGSUWGKON-HHHXNRCGSA-N 480.612 5.351 0 50 JKAA COc1ccccc1NC(=O)[C@H]1CC12CCN(Cc1ccc(OCc3ccccc3)cc1)CC2 12042757 LOIGQGCIDLBEEX-RUZDIDTESA-N 456.586 5.515 0 50 JKAA C/C(=C\c1ccccc1)CN1CCc2nnc([C@H](CC(C)C)NC(=O)c3cc(C)cc(C)c3)n2CC1 12157836 AGPSQIUFHFOWSB-OXIKZWMZSA-N 485.676 5.374 0 50 JKAA CN(C(=O)C1CC1)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(F)cc2Cl)CC1 12185390 HBFCBCFADBCCLJ-QHCPKHFHSA-N 478.942 5.089 0 50 JKAA C/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@@H]1C 15262559 PLKFSXFJGNZAER-VDJLVHAZSA-N 498.572 5.496 0 50 JKAA biogenic,in-vitro O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1ccc(-c2ccccc2)cc1)C(Cl)(Cl)Cl 15856870 UJVULANUJZFQGA-NRFANRHFSA-N 492.859 5.695 0 50 JKAA Fc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 19893324 KANOADBCFHCFJN-RBBKRZOGSA-N 492.175 7.137 0 50 JKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 20457969 OCPWXIGAPZXLFG-UHFFFAOYSA-N 450.929 6.188 0 50 JKAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Cl 36077473 IVSFRRJBGAQAIA-QFIPXVFZSA-N 487.781 5.207 0 50 JKAA Cc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3cc(Cl)ccc3O)cs2)cc1 39959728 KONVGIYEPXIAJF-HXUWFJFHSA-N 452.004 6.895 0 50 JKAA C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1 95930125 LPFWVDIFUFFKJU-UHFFFAOYSA-N 491.350 5.384 0 50 JKAA investigational CCOc1cccc2cc([C@H]3CC(c4ccccc4)=NN3C(=O)c3ccccc3F)c(Cl)nc12 170612438 WAOHAOOQEQQJLL-HSZRJFAPSA-N 473.935 6.418 0 50 JKAA CCCc1ccc([C@H]2O[C@H]3[C@@H]([C@H](O)CO)O[C@@H](c4ccc(CCC)cc4)O[C@@H]3[C@@H](CCC)O2)cc1 212573539 PIYNPBVOTLQBTC-KQRKSDGTSA-N 484.633 5.010 0 50 JKAA CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C1=O 230021538 ILMPGOMHZRFJFW-YTFSRNRJSA-N 483.351 5.443 0 50 JKAA CCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 254523593 HDCRAXGDAFODLS-UQGZVAHQSA-N 472.754 8.960 0 50 JKAA COc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)C(c2ccccc2)c2ccccc2)c1 1775965101 UKDKDGMHJRDSMD-UHFFFAOYSA-N 473.576 5.996 0 50 JKAA Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCc2ccc(-n3cncn3)cc2)c1Cl 1875272722 CGQKCTJDVLFXCB-UHFFFAOYSA-N 452.345 5.556 0 50 JKAA CC(C)(C)OC(=O)[C@@H]1C[C@]12CC[C@@H](C(=O)N[C@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1)C2 1875362126 RYBHVECKUUBDIT-KAOQQYIPSA-N 476.608 5.145 0 50 JKAA CCN(CC)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 626492 AHLOLDXAJANKQP-HNNXBMFYSA-N 454.206 5.022 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Br 658197 VJHLGMDSHQXAMK-UHFFFAOYSA-N 485.831 5.065 0 50 JKAA Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(NC(=O)c2cccc3ccccc23)cc1 680519 LRFCORJBBVEUNR-UHFFFAOYSA-N 493.592 5.618 0 50 JKAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3N2)c1 884193 AQBZFZDESRZZQR-TZIWHRDSSA-N 456.468 5.145 0 50 JKAA CCc1cccc(CC)c1NC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 955516 POWNOEHOWWSTAA-UHFFFAOYSA-N 470.491 6.100 0 50 JKAA COc1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1NC(=O)c1ccco1 1077646 LITVQKHMQICLDA-UHFFFAOYSA-N 461.326 6.314 0 50 JKAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@@H](C)Oc1ccccc1 1114623 UAFCGXKDQZKOKB-GFCCVEGCSA-N 497.365 5.210 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3ccccc3c2)c2ccccc2)cc1 1146038 YWIXZFQRVMYRBH-UHFFFAOYSA-N 460.555 5.073 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(Br)cc1 1154752 LEONKOANKYAJGO-UHFFFAOYSA-N 465.756 5.156 0 50 JKAA O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CC[C@H](c2ccccc2)C1 1162535 NXSHBISDQOIOHU-IBGZPJMESA-N 450.498 6.171 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc(OCC)c1OCC 1173381 HOWPQMJXPNHHEH-UHFFFAOYSA-N 457.379 5.316 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2)C3=O)c2ccccc2)cc1 2751258 FDWQTFXJUXWKQB-MUUNZHRXSA-N 489.527 5.885 0 50 JKAA CCOc1ccc(OCc2ccc(-c3nc4c5c(C)c(C(=O)OC)sc5ncn4n3)cc2)cc1 2799681 BQSRARSLRJKKNI-UHFFFAOYSA-N 474.542 5.079 0 50 JKAA CN(c1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 2857111 OIAOZPOCXHQCAH-UHFFFAOYSA-N 492.984 6.210 0 50 JKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OC(=O)c1ccc(Cl)cc1 2986933 OQCHFGBFMKLPFL-UHFFFAOYSA-N 466.946 5.412 0 50 JKAA O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)cc(N=Nc2ccc([N+](=O)[O-])cc2)c1O 4583948 MRNBDIGPVRKDOB-UHFFFAOYSA-N 471.407 5.076 0 50 JKAA biogenic CN(Cc1ccoc1)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc2ccccc12 11840524 RDBPQDKUDBVAEE-KCWPFWIISA-N 496.636 5.703 0 50 JKAA O=c1/c(=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2F)sc2nc3ccccc3n12 12375530 OBDXISSUIYERAC-JMIUGGIZSA-N 471.340 5.482 0 50 JKAA Cc1c(C(=O)N2CCC[C@H](c3ccccc3)C2)sc2ncnc(N(C)CCc3ccccn3)c12 14979869 NECWFGUZKYHTNQ-NRFANRHFSA-N 471.630 5.093 0 50 JKAA CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCCOc1cc(C)ccc1C(C)C 15857072 ZCFOQAGRJGLNTK-HAHDFKILSA-N 455.576 5.689 0 50 JKAA CN1CCc2c(sc3nc(SCc4ccc(F)cc4)n(CCc4ccccc4)c(=O)c23)C1 16115719 NPEXHBVKALQIAS-UHFFFAOYSA-N 465.619 5.120 0 50 JKAA O=c1c2c3c(sc2nc(SCc2ccc(Cl)cc2)n1Cc1ccncc1)CCCC3 20457958 LMHINXYYHWIUNG-UHFFFAOYSA-N 454.020 5.726 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc(-c2ccccc2)cc1 55545170 DZFOPYRCAMCXFO-UHFFFAOYSA-N 465.572 6.067 0 50 JKAA C=C=C[C@H](C)c1nc(-c2ccnc(Sc3nccn3C)c2)nn1-c1cc(Cl)cc(Cl)c1 1875348058 HEKFSKBEDQPKDM-AWEZNQCLSA-N 469.401 5.965 0 50 JKAA O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1c(Br)cc2nc(O)oc2c1Cl 2325870843 RSODRMVRNADPGM-UHFFFAOYSA-N 472.531 5.057 0 50 JKAA COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 991885 WNNXRMRIJPMNOE-UHFFFAOYSA-N 458.297 5.294 0 50 JKAA O=C(Nc1ccc(Cn2cc(Br)cn2)cc1)c1ccc(COc2ccc(F)cc2)o1 1009274 HJRHPGNSQSPFAA-UHFFFAOYSA-N 470.298 5.257 0 50 JKAA O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)c1ccc(F)cc1 1058166 WKNPGGFTHGFGAS-UHFFFAOYSA-N 458.440 5.462 0 50 JKAA CCOC(=O)Cc1csc(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)n1 1181245 OBEMQNAGWOKCHX-UHFFFAOYSA-N 452.642 5.420 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 1515408 WUXIGCKYTMMAKA-UHFFFAOYSA-N 465.600 5.246 0 50 JKAA COc1ccccc1C(=O)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 2062667 WBISCVKLJAYJKZ-UHFFFAOYSA-N 457.711 6.172 0 50 JKAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 2237105 NVAHQGIQMHLLEA-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2F)c2ccccc2)C[C@@H]1C 2317326 KPGUNPHLWXYQCD-IDISGSTGSA-N 458.577 6.919 0 50 JKAA CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2859647 PPEBMEABNFEHMK-UHFFFAOYSA-N 498.958 5.897 0 50 JKAA Cc1c(NC(=S)NC(=O)c2cccc(Br)c2)cccc1-c1nc2ccccc2o1 2982022 FNFPBOKVWRTNIE-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1 2984273 RMXXUHDRCFEVCY-UHFFFAOYSA-N 465.962 6.062 0 50 JKAA CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nc(-c4ccccc4)cs3)nc21 3004071 KSKQVZNOLGIQLB-HXUWFJFHSA-N 488.642 6.022 0 50 JKAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3091858 XNZMDEXQHVBEOV-CQSZACIVSA-N 479.688 6.063 0 50 JKAA O=C(CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)N[C@@H](c1cccnc1)C(F)(F)F 12457177 LJVXESWWFSILGD-UIOOFZCWSA-N 481.518 5.140 0 50 JKAA CN(Cc1cscn1)C(=O)[C@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 14883390 VFMYEXGEQZXQDB-HXUWFJFHSA-N 456.011 5.317 0 50 JKAA O=C(CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCc1cc2cc(F)ccc2[nH]1 20272315 BUOUWXXHTNDRBS-LJAQVGFWSA-N 469.560 5.262 0 50 JKAA OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)NCc2ccc(Cl)cc2)CC1 20509419 UJODDDHQLDGXDK-UHFFFAOYSA-N 451.035 5.363 0 50 JKAA Cc1ccc2c(NC[C@@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1 35952534 VJGFOYBQOIPQFY-DEOSSOPVSA-N 462.487 5.690 0 50 JKAA Cc1ccc(NC(=O)NC[C@@H]2CCCN(CC(=O)N[C@@H](c3ccc(C)cc3)c3cccs3)C2)cc1 241368054 MJSSFQOHALEEGY-CUNXSJBXSA-N 490.673 5.104 0 50 JKAA COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1OC 253413782 VQKIVQJEIITPIO-MRXNPFEDSA-N 478.884 5.277 0 50 JKAA biogenic CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 253500998 CZCROZIJKBXZDP-JTJKXWHZSA-N 456.667 6.285 0 50 JKAA COc1ccc(-c2csc(NC(=O)[C@@H](Sc3ccc4ccccc4n3)c3ccccc3)n2)cc1 334162630 DFAHKJNUFVJVDY-VWLOTQADSA-N 483.618 6.839 0 50 JKAA O=C1c2ccccc2[C@H](Nc2ccccc2)N1CCN1C(=O)c2ccccc2[C@@H]1Nc1ccccc1 334163529 VWVFMLGWCWDBLH-VSGBNLITSA-N 474.564 5.520 0 50 JKAA C/C(Cl)=C\C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1 409414462 WLTCHRVAPMUZPR-JOFCAYTPSA-N 489.184 9.082 0 50 JKAA Cc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 638205 ACXMFCPFCWFNLW-BJKOFHAPSA-N 471.358 5.562 0 50 JKAA Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cc2)n1 651347 LSIJVGVQXDFLSS-UHFFFAOYSA-N 490.401 6.142 0 50 JKAA aggregator C[C@@H]1C[C@H](N(C(=O)Nc2ccccc2)c2ccccc2)c2ccccc2N1C(=O)Nc1ccccc1 1101581 OBRZFAYICWFDHA-DFHRPNOPSA-N 476.580 7.297 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1152940 SDXLNNPFMLDTQO-UHFFFAOYSA-N 463.386 5.131 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccccc2Cl)cc1 1176231 CIUUKWGCHQIJGO-UHFFFAOYSA-N 456.995 5.606 0 50 JKAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 1446585 IGAQQUZGVWNUTP-LJQANCHMSA-N 466.821 5.561 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2-c2ccc(Cl)cc2)cc1 1828690 IALOPPXALIOJKL-UHFFFAOYSA-N 499.423 6.289 0 50 JKAA COc1ccc(C=O)cc1COc1c(Br)cc(Br)cc1Br 2105555 IFNWXYUARLXGMY-UHFFFAOYSA-N 478.962 5.374 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Br)cc1 2122143 KWPOJJWLBMGCKK-UHFFFAOYSA-N 468.401 5.853 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccc1F 2271866 ABWACHJNWYYASW-MUUNZHRXSA-N 468.528 6.180 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)c3ccc(C)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2366382 NRUHPODOOUMVBS-UHFFFAOYSA-N 490.650 6.008 0 50 JKAA Cc1ccc(SCc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2-c2ccccc2)cc1 2507679 LEIZVFAUROCMDV-UHFFFAOYSA-N 488.682 6.524 0 50 JKAA CCCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)cc1 2507681 UKYIUCYXQWFUCE-UHFFFAOYSA-N 486.641 6.146 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)sc(C(=O)Nc2ccccc2)c1C 2678489 NCSBNXBVEDFAHP-YOEHRIQHSA-N 495.428 6.015 0 50 JKAA COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@]1(C)CC1(Br)Br 2761579 BLFHBQKJLYEYNH-MRXNPFEDSA-N 491.176 5.175 0 50 JKAA CC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccc(Br)c1 2846355 NBYCUQIFFMNDAZ-UHFFFAOYSA-N 460.375 5.851 0 50 JKAA Cc1ccc(SCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 2978771 WBSHQOZNABBVQU-UHFFFAOYSA-N 482.671 5.024 0 50 JKAA CC1=C(c2ccc(Cl)cc2)S/C(=C2\SC(C)=C(c3ccc(Cl)cc3)S2)S1 3107567 XUKMKCPELVQWBS-FMQUCBEESA-N 453.506 9.157 0 50 JKAA CCCCOP(=O)(OCCCC)[C@H](Nc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12 3877429 NLFDNRVXHTYHDB-QHCPKHFHSA-N 482.483 8.124 0 50 JKAA COc1ccc(C(=O)n2c(SCC(=O)c3ccc(Cl)cc3)nc3sc4c(c32)CCCC4)cc1 5318582 NYKDRZIMHDBLTL-UHFFFAOYSA-N 497.041 6.302 0 50 JKAA Cc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c1 9892074 MPTLTFSUJSOIAA-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cccc(F)c3)CC2)[C@H]1OCc1ccccc1 11870750 ITILINUMHPRHKT-IZLXSDGUSA-N 458.577 5.136 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccc(OC)cc3OC)CC2)c1 11911067 HLSUCHOUMXPLLP-UHFFFAOYSA-N 496.611 5.611 0 50 JKAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)Cc3ccsc3)C2)cc1)Cc1cccc2ccccc12 12148889 XDDBBAJMNJNTHO-SANMLTNESA-N 498.692 6.393 0 50 JKAA CC(C)C[C@@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CCc2cccs2)C1=O 12244517 NXILICFVSBOQGV-MHZLTWQESA-N 478.662 5.021 0 50 JKAA Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641455 KXOXURMOYGCORS-UHFFFAOYSA-N 488.244 5.220 0 50 JKAA COc1cc(CN2CCC[C@H](C)C2)ccc1OCCCNC(=O)c1ccccc1C(F)(F)F 14985032 IWFWZWDXBMSZJL-SFHVURJKSA-N 464.528 5.145 0 50 JKAA O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccccc2SCc2ccccc2F)s1 17138581 HDESXJPHIXMXAY-UHFFFAOYSA-N 454.527 6.420 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 36371704 JBNKMIVUWXRCOY-IHMAAPKMSA-N 484.765 8.119 0 50 JKAA C1CCC([Sn](C2CCCCC2)(C2CCCCC2)C2CCCCC2)CC1 169747069 JUISPCSEIXBMNI-UHFFFAOYSA-N 451.327 8.772 0 50 JKAA CCCC(CCC)(OC(=O)N[C@@H](Cc1c(F)cccc1F)C(=O)O)C(Cl)(Cl)Cl 200541216 MYNBDMWXOQDYED-AWEZNQCLSA-N 460.732 5.396 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@H]1[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCC(=O)O)CC[C@H]12 257358975 XSDQBBRWWRPKEO-AYLDYTOFSA-N 476.654 5.620 0 50 JKAA C1=C(c2ccccc2)c2ccccc2S/C1=C/C=C/c1cc(-c2ccccc2)c2ccccc2[s+]1 685944600 XGUVRZXZOFDODF-UHFFFAOYSA-N 483.681 9.984 0 50 JKAA CCCC[C@H](CC)CC(=O)NC[C@@]12CCC[C@@H]1N(c1nc3c(C)c(C)ccc3s1)CCC2 1875336852 OEBDWBIJLXINTJ-MYIHVTGJSA-N 455.712 6.775 0 50 JKAA CN(C)c1ncc(Br)c2c1CN(c1nc3c(C(F)(F)F)cccc3s1)CC2 1875343837 WEFLZWVPESEKIR-UHFFFAOYSA-N 457.319 5.101 0 50 JKAA Cc1cc(C)nc(Nc2ccc(O)c(C(=O)N[C@@H](Cc3ccccc3)c3ccc(C)c(C)c3)c2)n1 2325853119 DPYZLDIEIHMJKN-SANMLTNESA-N 466.585 5.873 0 50 JKAA COc1ccc([C@H]2[C@H](C(=O)Nc3ccc4c(c3)ncn4C)CCC(=O)N2c2ccc(C)cc2)cc1 2325873430 HBFNWKOFOJFXGD-KCWPFWIISA-N 468.557 5.013 0 50 JKAA CC[C@@H](C(=O)N[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)O)c1cccc(C(F)(F)F)c1 2325876034 IYPYUMJSMCLRBX-DHIUTWEWSA-N 471.475 5.803 0 50 JKAA O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2ccccc2Br)cc1 650884 MDWYJUCOMXZDAS-UHFFFAOYSA-N 462.347 5.525 0 50 JKAA CCOc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2cccnc2)cc1 1132341 NYOVHKSIGBUMHM-UHFFFAOYSA-N 467.392 5.783 0 50 JKAA O=C(Cc1cccs1)Nc1ccc(C(=O)c2ccccc2)cc1NC(=O)Cc1cccs1 1165271 OGMOZALDDDVZCC-UHFFFAOYSA-N 460.580 5.403 0 50 JKAA Cc1ccc2nc(-c3cc(NC(=O)c4ccc(OCc5ccccc5)cc4)ccc3O)oc2c1 2057000 IIYAPPUGXOSPNQ-UHFFFAOYSA-N 450.494 6.340 0 50 JKAA O=C(CCCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)Nc1cc(Cl)c(Cl)cc1Cl 2132543 YXKLDBYRPIWEKG-UHFFFAOYSA-N 489.013 7.355 0 50 JKAA COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c(Br)cc1O 2168309 KGAIIDZPYCFGTH-BNCCVWRVSA-N 489.174 5.707 0 50 JKAA COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Cl)c1OC(=O)c1ccc(F)cc1 2823685 GSSCUVRUPGIDQW-XDHOZWIPSA-N 451.837 5.051 0 50 JKAA CCOc1cccc(-c2cc(C(=O)Nc3c(F)cc(F)cc3Br)c3ccccc3n2)c1 2868170 KBQODYIHCBEWFR-UHFFFAOYSA-N 483.312 6.594 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(C)c2)cc1 2869438 MSGUPNXSTZEDIL-UHFFFAOYSA-N 478.492 5.141 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1-2 2911055 BBDOOJFNZRGNKB-SFHVURJKSA-N 473.352 5.035 0 50 JKAA O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NC1CCCCC1 2968015 POOUMUPIVIQWTF-OAQYLSRUSA-N 481.021 5.071 0 50 JKAA Oc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1 4098643 FQWLMRXWKZGLFI-YVYUXZJTSA-N 454.478 5.651 0 50 JKAA biogenic,in-vitro CCC(=O)c1ccc(OC(=O)Nc2ccc(C)c(NC(=O)Oc3ccc(C(=O)CC)cc3)c2)cc1 4771161 NCJOAJWJPXEVKI-UHFFFAOYSA-N 474.513 6.402 0 50 JKAA O=C(CC1CCCC1)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@@H]2CCOC2)C1 11782925 PHRWLHOLCVAABU-OAQYLSRUSA-N 478.614 5.432 0 50 JKAA Cc1c(C(=O)N[C@@H](c2ccccc2)c2ccco2)sc2ncnc(NCCc3ccccn3)c12 11913572 NUAVZFREFUSOJL-QFIPXVFZSA-N 469.570 5.162 0 50 JKAA CSc1nc(C(=O)N2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)cs1 11979096 FWLOMLWMMZZVGJ-UHFFFAOYSA-N 487.654 5.712 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2nc3ccccc3[nH]2)c2n1-c1ccccc1S[C@@H](c1cccs1)C2 12078218 FSURQIHNLPVMAH-XMMPIXPASA-N 498.633 5.403 0 50 JKAA COc1cc(CN(C[C@@H]2CCCO2)C(=O)c2ccccc2OC)ccc1OC1Cc2ccccc2C1 12122410 HOJGGQIVJQFCHO-DEOSSOPVSA-N 487.596 5.071 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc4nccc(-c5cccs5)n4n3)c2C(N)=O)C1 13644318 XVSAGOXMULEEOP-ZDUSSCGKSA-N 479.631 5.022 0 50 JKAA Cc1ccc(C[n+]2c(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1 15770945 SBFDUAOOHHFSHB-UHFFFAOYSA-N 454.637 8.257 0 50 JKAA COc1cccc(C2=NN(C(=O)c3onc(-c4ccccc4Cl)c3C)[C@@H](c3ccco3)C2)c1 16319814 SRVRVMVRLLGTQF-OAQYLSRUSA-N 461.905 5.897 0 50 JKAA O=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1SCc1ccccc1 16382047 GOMKSLARFXDSFJ-UHFFFAOYSA-N 496.676 7.386 0 50 JKAA CCOc1ccc(-c2cc(C(=O)Nc3nn(Cc4ccccc4)cc3Cl)c3ccccc3n2)cc1 16392153 RNGVACGMLOFIRG-UHFFFAOYSA-N 482.971 6.451 0 50 JKAA CCOc1ccc2nc(Sc3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)sc2c1 18106785 DRAGOXUEVNCISD-UHFFFAOYSA-N 464.999 7.008 0 50 JKAA Cc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(C(=O)Cc1ccsc1)C2 20202001 SIRIMAJCGXZHKE-OAQYLSRUSA-N 463.599 5.103 0 50 JKAA CCCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)Cc1ccccc1 20562970 OWMBJLDRKPPXKA-UHFFFAOYSA-N 455.579 6.830 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1Br 25582749 FWHJTWJYALBHFY-UWJYYQICSA-N 475.795 6.415 0 50 JKAA Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCc2ccco2)cc1 26966150 RMRLXZFVFXJCLN-OEAKJJBVSA-N 495.362 6.242 0 50 JKAA COc1cc(/C=c2/sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)ccc1OCCC(C)C 28467504 KMXYWBBCPSGZCY-RGVLZGJSSA-N 490.412 5.106 0 50 JKAA O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1 43205344 NBOJHRYUGLRASX-UHFFFAOYSA-N 456.468 5.774 0 50 JKAA in-vitro COc1ccc(OC2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 96027874 SMRDALKHEPBDPL-UHFFFAOYSA-N 451.557 6.429 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](C)CCCC(C)C)C1 118913055 HBNDZPJHNAAEAB-MCFILSBDSA-N 473.698 7.564 0 50 JKAA CCC(=O)N1N=C(c2ccccc2OC)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 170595646 LQOQZHCKARZTPF-HSZRJFAPSA-N 456.571 5.697 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 239402533 QTQHUIKNHHTUDU-YKSBVNFPSA-N 455.341 6.253 0 50 JKAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245309740 FVNNIZBJYDGJKY-CGXNFDGLSA-N 469.368 5.124 0 50 JKAA CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c1ccco1)[C@@]21C(=O)Nc2ccccc21 248257493 LGTRHQZPAVTYED-SODQHWRNSA-N 480.564 5.258 0 50 JKAA C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)CCc1cncc2ccccc12 526061667 XWMRKUPNQVITEC-ZSEKCTLFSA-N 496.407 6.314 0 50 JKAA in-vitro CC(C)(C)OC(=O)Nc1cccc(-c2noc(-c3cc(Br)cc4nc(O)[nH]c34)n2)c1 904636937 VEOLDAPZFPGYFL-UHFFFAOYSA-N 472.299 5.095 0 50 JKAA COC(=O)c1c(C(=O)OC)c2n(Cc3ccccc3)c3ccccc3n2c1C(=O)c1ccc(C)cc1 632531 BQUJTROITLPVAC-UHFFFAOYSA-N 480.520 5.055 0 50 JKAA O=C(COc1ccccc1Br)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 959341 NAECSNMDZFMVJO-UHFFFAOYSA-N 458.164 5.897 0 50 JKAA C[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2ccc(Br)cc2)C1 1049785 IECARVWIPNXCNL-LBPRGKRZSA-N 459.365 5.733 0 50 JKAA CCOc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)cc1 1067619 RHRDGUCASSINME-UHFFFAOYSA-N 489.578 5.226 0 50 JKAA O=C1CCCc2c1cc(C(=O)Nc1ccc(Oc3ccccc3)cc1)c(=O)n2-c1ccccc1 1108812 UJSCSGHPNXKWKG-UHFFFAOYSA-N 450.494 5.401 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 1109148 YFSNZLJQKDBRSB-UHFFFAOYSA-N 484.383 5.217 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 1161359 JBZJOGRIGKAACK-UHFFFAOYSA-N 479.385 5.221 0 50 JKAA O=C(Nc1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1)c1cccs1 1168774 CSJUCLWXYBAWCJ-UHFFFAOYSA-N 486.163 6.415 0 50 JKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nccn1C 1829617 GJBLXSGMNACIAG-UHFFFAOYSA-N 463.675 5.712 0 50 JKAA Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 1888822 YGNSNUOYWWRNRR-UHFFFAOYSA-N 494.414 5.496 0 50 JKAA COc1ccc(-n2c(SCc3cccc(OC)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2506970 UNYDSNAJSBUYRS-UHFFFAOYSA-N 459.615 6.541 0 50 JKAA CCCCc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)cc1 2541829 HRULQKUDPWVGAL-UHFFFAOYSA-N 456.615 5.932 0 50 JKAA COc1cc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc(Br)c1OC(C)C 2751511 RQCXOXJTFFRXGC-UDWIEESQSA-N 466.331 5.743 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc3ccccc23)sc(C(=O)Nc2ccc(C)cc2C)c1C 2760051 KSAXUOSYJJDRCQ-UHFFFAOYSA-N 486.593 6.508 0 50 JKAA COc1ccc(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)cc2)cc1 2811564 DXUSXHDAZJGKQC-UHFFFAOYSA-N 480.955 6.955 0 50 JKAA CCCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)c1 2861862 YNINXYSXINVBJS-VWLOTQADSA-N 473.500 5.475 0 50 JKAA Brc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)o1 2874340 LYTTVBVLNKSLTK-IBGZPJMESA-N 467.348 5.690 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1c(F)cccc1Cl)Nc1ccc(Br)cc1-2 2878336 WFZNPZCBEQSFIU-HNNXBMFYSA-N 453.724 5.319 0 50 JKAA CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1Cl 2885245 XYZNIUNBNQYFFD-LBPRGKRZSA-N 451.379 5.400 0 50 JKAA CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 3812892 GUGOEEXESWIERI-PMERELPUSA-N 471.685 6.446 0 50 JKAA biogenic,world CCN(CC)CCC[C@H](C)Nc1cc(/C=C/c2ccccc2Cl)nc2cc(Cl)ccc12 3882239 CMLVHSVFSYNMGM-XUDAUXSOSA-N 456.461 7.634 0 50 JKAA in-man O=C(/C=C/c1cccc(F)c1)N1CCC[C@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 11788636 OMMNYYVFWJNKPN-GNNUASRNSA-N 482.534 5.903 0 50 JKAA Cc1ccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc1 11912472 NQBOREJOJRFQPI-GGAORHGYSA-N 474.655 5.682 0 50 JKAA O=C(CSc1ncnc2sc3c(c12)CCCCC3)Nc1nc(-c2ccccc2)ns1 12249937 OZZWBBZCHZZLNJ-UHFFFAOYSA-N 453.618 5.210 0 50 JKAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@H](C)CC(C)C)cnc2n1CCc1ccccc1 14535168 PFVIWVDGUVGGGB-AUSIDOKSSA-N 492.620 5.030 0 50 JKAA CN1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(C(=O)c2ccco2)C3)C1 14952345 VXZLVSLZWHCORE-IBGZPJMESA-N 480.992 5.355 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccccc1F 15821700 RMVDKMMHVIXPBP-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA O=C(CN1CCCCCC1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 16193005 QXQIOLKZJNETOW-UHFFFAOYSA-N 476.440 5.066 0 50 JKAA COc1ccc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c(OC)c1 19219498 RGVNEPBKBZHMPN-DEOSSOPVSA-N 480.612 5.911 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)ccc21 19781821 MZDWTKAXMPSJEL-UHFFFAOYSA-N 451.536 6.151 0 50 JKAA O=C(O)c1ccc(Sc2ccc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1 19879022 DNRPNZGNMDTIDT-UHFFFAOYSA-N 497.060 5.776 0 50 JKAA CCC(CC)C(=O)N(Cc1ccc(OC)cc1)Cc1cc2ccc(F)cc2nc1N1CCC(O)CC1 20136561 KYMYGKFKMBOXGL-UHFFFAOYSA-N 493.623 5.309 0 50 JKAA Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20617392 NOKGAVMFWFUZGY-UHFFFAOYSA-N 495.530 6.220 0 50 JKAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2ccc(C)cc2)[C@H]3c2ccc(OC)cc2)cc1 21487076 YQWVHAXUEHLAOI-UVYJVUIESA-N 466.581 6.449 0 50 JKAA COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Br)cc2)c1 25783997 NUOVBOQYXRKQLB-ZEQRLZLVSA-N 487.357 5.262 0 50 JKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 28065048 GYUAYVDBXCCCMZ-NRFANRHFSA-N 452.004 6.889 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1 169707503 UOMVYJAYYHWFEK-GOZGONJHSA-N 466.581 6.412 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc(Cl)c2)cc1OC 239402515 QTGLSCGENWGMJH-RDPSFJRHSA-N 499.792 6.362 0 50 JKAA COc1ccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1 245241438 DPGGBJAWSFEQMS-KSMDSUOVSA-N 494.638 5.115 0 50 JKAA CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@]2(C)C[C@H]1OC(C)=O 257349557 OXIWJSLKPDAMRJ-PKPWWDDFSA-N 488.753 7.581 0 50 JKAA CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257356228 GXZZYWJQQLFOLH-MZPLTGBGSA-N 498.836 9.576 0 50 JKAA CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H](CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)C[C@H]1OC(C)=O 257357566 OXIWJSLKPDAMRJ-RALZNVDUSA-N 488.753 7.581 0 50 JKAA CC1(C)[C@@H](O)CC[C@]2(C)C3=CC=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 1848443587 DPWVNICGMWYCAP-GUYSEODESA-N 454.695 7.154 0 50 JKAA C[C@@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@H]2[C@@H]3CC=C4CCC[C@H](O)[C@]4(C)[C@H]3CC[C@]12C 1857524835 YTKFJFURRMATBD-RYEZMECSSA-N 494.763 9.084 0 50 JKAA Cc1cc(C)c(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccccc3)on2)c(C)c1 1857799656 RCITVKWSJHYCQR-UHFFFAOYSA-N 462.553 6.050 0 50 JKAA CC(C)(C)c1nnc(N2CC[C@H]3[C@@H](CCCN3C(=O)CC3CCC4(CCCC4)CC3)C2)s1 1875337879 IGQLULJUEMAMLR-SFTDATJTSA-N 458.716 5.794 0 50 JKAA COc1ccccc1COc1cccc(NC(=O)c2c[nH]cc2-c2ccc3c(c2)OCCO3)c1C 1875360091 YOKGTMHFPBQTEH-UHFFFAOYSA-N 470.525 5.601 0 50 JKAA CC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@H]2C 2084292148 JXAZKNVJWYDQJY-JVJZFEDOSA-N 455.683 5.546 0 50 JKAA Cc1c(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)sc2nc(Cc3ccccc3)nc(N)c12 2325824841 SPKHSPRLVBGMTI-LJQANCHMSA-N 468.586 5.026 0 50 JKAA CC(C)(c1ccccc1)c1csc(NC(=O)C(=O)NCc2ccc(-n3cnc4ccccc43)cc2)n1 2325879530 YKNJAQGMJRGQDJ-UHFFFAOYSA-N 495.608 5.063 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3N2)cc1OC 674818 ZDCPIAMBTSTQSJ-LIRRHRJNSA-N 496.873 5.172 0 50 JKAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2OCc2ccccc2)n2ncnc2N1 954679 MSCYHHTZDHLWOQ-RUZDIDTESA-N 451.530 5.093 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 1118335 LVEQUBWPZSHCQP-UHFFFAOYSA-N 487.021 5.307 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2)cc1C 1838868 CCSFRDXECOHJQC-HHHXNRCGSA-N 457.570 5.498 0 50 JKAA Brc1ccc(-c2csc(-c3nc(-c4ccc(Br)cc4)cs3)n2)cc1 2361941 BOLUZRHVORYKOL-UHFFFAOYSA-N 478.234 7.126 0 50 JKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(SC)cc2)cc1OC 2402501 NQJQCLQLSZOSDA-CLJLJLNGSA-N 484.581 5.230 0 50 JKAA COc1ccc(N(C(=O)c2ccco2)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 8828778 USAMZNUMCMWLSZ-UHFFFAOYSA-N 460.722 5.284 0 50 JKAA aggregator CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1c[nH]nc1C1CCCCC1)CC2 12151186 MDTQFSCATWURRN-SXOMAYOGSA-N 488.632 5.084 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(OC)c2OC)cc1 12195765 PALBUUIYSYRYJD-PXDATVDWSA-N 450.922 5.608 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(C(=O)/C=C/c1cccc(F)c1)C2 14986938 NHXDCXUWSSAJIG-ZUCPIXAKSA-N 473.544 5.403 0 50 JKAA Cc1nc(C(=O)N2CCC(n3c([C@H]4CCCO4)nc4cc(C(F)(F)F)ccc43)CC2)cs1 14998028 FKESMYVWPDITLS-LJQANCHMSA-N 464.513 5.149 0 50 JKAA O=C(c1ccc2[nH]ccc2c1)N1CCC[C@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 15000542 QZNCUWCVUOYEMR-QFIPXVFZSA-N 477.543 5.846 0 50 JKAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2)CC1 16293244 PJCIPVQNTDNBRU-UHFFFAOYSA-N 471.601 5.098 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3cc(Cl)ccc3n2)s1 18196193 PNUJUQVEUJSXAV-UHFFFAOYSA-N 482.436 6.541 0 50 JKAA CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2csc3c2CC[C@@H](C)C3)n1C 20213427 YRXIQQHLYXYSLK-OAHLLOKOSA-N 454.665 5.524 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc(-c3ccccc3)nc12 20295493 BQOXBMTWTXXYHO-UHFFFAOYSA-N 476.407 6.479 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)c3cc(Cl)ccc3n2)s1 20407523 WSNFVAFWZQSUGJ-UHFFFAOYSA-N 465.981 6.027 0 50 JKAA Cc1ccc(C)c(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4ccc(Br)cc4)nc32)c1 20615372 MVJITEWSEUSWKJ-UHFFFAOYSA-N 488.357 6.427 0 50 JKAA CC1CCN([C@@H](c2ccc(F)cc2)c2ccc([C@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1 95558730 ONYWALXTZFPKAS-PPHZAIPVSA-N 499.548 7.521 0 50 JKAA in-vitro Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169620745 MVESEIINECNYSB-PVFTVIPPSA-N 494.416 5.600 0 50 JKAA CCCC[Sn](CCCC)(CCCC)Oc1ccccc1-c1ccccc1 169807945 CVZQPMGPWJOWCT-UHFFFAOYSA-M 459.262 8.078 0 50 JKAA CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)c(Cl)cc12 253369517 DNKWELGTESNVLU-LJQANCHMSA-N 480.001 6.024 0 50 JKAA ClC1=CC[C@@H]2CN(CCN(Cc3ccccc3)CN3C[C@H]4CC(Cl)=CC[C@H]4C3)C[C@H]2C1 253487480 KUGQIPDYEXNCQQ-UEQSERJNSA-N 460.493 5.375 0 50 JKAA COC(=O)C[C@]1(C)C(C(C)(C)C(=O)OC)=CC[C@@H]2[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]1[C@H](C)CCCC(C)C 257349181 MGWDQABSOUWUTG-KUEZLQNYSA-N 488.753 7.606 0 50 JKAA CCCn1c[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccc(Cl)cc2)c2ccccc21 334156936 QEEYTMGHFXABSP-UHFFFAOYSA-O 478.985 5.556 0 50 JKAA Cc1ccc(NC(=O)c2oc3ccc(Br)cc3c2C)cc1S(=O)(=O)N1CCCCC1 334161823 FYZKYLGLTGHGGY-UHFFFAOYSA-N 491.407 5.239 0 50 JKAA COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=C(C)C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 585672839 IOPWKRLDGMBGCA-BUESHWSCSA-N 452.723 8.271 0 50 JKAA CC[C@H]1C[C@@H](Cc2nc(CCOC3CCCCC3)nn2-c2cccc(Br)c2)CCO1 1875348365 ONWKMBRAHHLTFE-RXVVDRJESA-N 476.459 5.669 0 50 JKAA CC(C)[C@@H]1CCc2nc(O)c(C(=O)Nc3ccc(CC(=O)Nc4ccccc4F)cc3)cc2C1 1875351699 FYCMABBNMKVIMX-GOSISDBHSA-N 461.537 5.121 0 50 JKAA COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccc2)c2ccc(C(C)(C)C)cc2)c1 1875362394 COGDZIHGTVSBDY-GDLZYMKVSA-N 498.667 6.830 0 50 JKAA C[C@@H](C(=O)O[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1)c1cccc(C(F)(F)F)c1 2325852332 AGADLOFPQVAAEO-MWTRTKDXSA-N 485.458 5.139 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)NCc2ccco2)C1 1173521 RLFAGGIQZIUERW-OAHLLOKOSA-N 471.022 6.328 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccccc3Br)c3ccccc3n2)c(OC)c1 1200729 SLDVUOWAAKCQEM-UHFFFAOYSA-N 463.331 5.934 0 50 JKAA COc1ccc(C(=O)Nc2ccc3oc(-c4cc(Cl)c(OC)c(Cl)c4)nc3c2)cc1OC 1216099 LXTSVMVMHYRBQS-UHFFFAOYSA-N 473.312 6.080 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccccc1F 1895940 XHMOPNYTKAILPG-UHFFFAOYSA-N 450.560 5.440 0 50 JKAA CCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 2052093 JAKGOZFKHRAALM-UHFFFAOYSA-N 471.376 5.296 0 50 JKAA CC(C)c1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 2176266 CZIVAPNEAKOQAQ-UHFFFAOYSA-N 482.671 5.055 0 50 JKAA CC[C@H](C)c1ccc(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)cc1 2191651 WPIBQKLFCONNPK-FQEVSTJZSA-N 495.652 6.467 0 50 JKAA CC[C@@H](C(=O)c1ccc(Cl)cc1)[C@H](c1ccc(Br)cc1)C(C(=O)OC)C(=O)OC 2856979 HFMIUFQFTMXNIF-MSOLQXFVSA-N 481.770 5.057 0 50 JKAA Clc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc4c(c2)OCO4)Nc2ccccc2-3)cc1 2874101 MJDFSZAOSDSUHQ-QFIPXVFZSA-N 476.945 5.716 0 50 JKAA COc1cc(Nc2nc(-c3ccc(I)cc3)cs2)c(OC)cc1Cl 2913852 HWVXIVOWSLTPII-UHFFFAOYSA-N 472.735 5.829 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1cc(OC)ccc1OC)Nc1ccc(Br)cc1-2 2978044 WEJTVZHXDQFLET-IBGZPJMESA-N 489.395 5.324 0 50 JKAA CCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)c1 2983538 HYHQWOMXZCXVCD-UHFFFAOYSA-N 459.571 5.946 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2cccc(Br)c2)sc2c1CCCCCC2 5948048 SVJNHOPWKZSHRB-UHFFFAOYSA-N 467.454 6.155 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2ccon2)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 12029490 FOIVDOWJBFCFKK-OAQYLSRUSA-N 484.002 5.168 0 50 JKAA O=C(c1cccc(Cl)c1)N(Cc1ccc(OCc2ccc(F)cc2)cc1)Cc1cccnc1 12160787 SFVABRPOODTZJM-UHFFFAOYSA-N 460.936 6.296 0 50 JKAA Cn1cnnc1Sc1ccc(CN2CC[C@@H](c3cccc(F)c3)Sc3ccccc32)o1 12338154 AEIANCWLQWYOMV-FQEVSTJZSA-N 452.580 5.942 0 50 JKAA Cc1ccc(-c2nn(-c3nc(C(F)F)cc(C4CC4)n3)c(-c3ccc(C)cc3)c2Cl)cc1 13643499 UOQMATCTPACMCD-UHFFFAOYSA-N 450.920 7.082 0 50 JKAA O=C(c1ccc(-c2ccccc2)cc1)N(Cc1ccc(O[C@H]2CCOC2)cc1)Cc1ccccn1 14985364 XOGMSTYGJYNMQT-LJAQVGFWSA-N 464.565 5.759 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccc(F)c(F)c3)CC2)c1 15003810 JZOUJZSYMDMCMM-UHFFFAOYSA-N 472.539 5.872 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3cccs3)ccc2c1NC(=O)c1ccc(C)cc1 15067599 LRTGZLMOULTZMX-INIZCTEOSA-N 479.627 5.898 0 50 JKAA Fc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 15224695 NYDGLAFCMVQUNK-IFMALSPDSA-N 457.730 6.484 0 50 JKAA O=c1oc2ccc(Br)cc2cc1-c1nnc(Nc2cccc(C(F)(F)F)c2)s1 15856805 ADZOFNIYWHSXEC-UHFFFAOYSA-N 468.254 5.836 0 50 JKAA Cc1noc(C)c1[C@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 33086783 BLKPZCIGWYFLJV-OAHLLOKOSA-N 461.469 5.059 0 50 JKAA O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C(=O)O)(c2ccc3ccccc3c2)CC1 44122512 HATIERMRHMDJMR-UHFFFAOYSA-N 477.560 6.207 0 50 JKAA O=C(CSC(=S)N1CCCC1)N1N=C(c2ccc3c(c2)CCCC3)C[C@@H]1c1ccccc1 45067898 DNJQBLYUKZATDX-XMMPIXPASA-N 463.672 5.357 0 50 JKAA Cc1ccc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)cc1 55052929 WTONDQODFHGWCJ-QHCPKHFHSA-N 472.610 5.834 0 50 JKAA CSCC[C@H](c1nnc2ccccn12)N1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N 252537076 KGBDSTGUTSLSDC-QGZVFWFLSA-N 497.049 5.563 0 50 JKAA C[C@H](CCC(=O)NCc1cccnc1)[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 1857525642 RVZKCJDKHIMLLG-GOGRGHSNSA-N 482.709 5.105 0 50 JKAA CN(c1ccccc1)c1ccccc1C(=O)N1CCc2c(Cl)cc(Br)cc2C1 1875346703 LZIVWPAANJXBSQ-UHFFFAOYSA-N 455.783 6.069 0 50 JKAA O=C(Nc1ccccc1)Nc1ccc(C(=O)NCc2nc3cc(Br)ccc3o2)cc1 1875352694 ALKJMSROOZOYGO-UHFFFAOYSA-N 465.307 5.164 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)c(Cl)c3N2)cc1OC 867140 IQNYMUJQFOUBOU-WMLDXEAASA-N 496.873 5.172 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)c(C)c1 888342 JCZPRXOJLLTBKI-UHFFFAOYSA-N 479.005 5.847 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc(SC)cc1 1072584 SRCPZFRMWKTXNR-UHFFFAOYSA-N 484.643 5.258 0 50 JKAA Cc1ccccc1CN(c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O 1139667 BOGJGMYHTDLJIO-UHFFFAOYSA-N 462.493 5.232 0 50 JKAA Cc1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c1 1166292 UIVYVDMQBRTAGD-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 1182315 VNBDWDPJYKPOSB-UHFFFAOYSA-N 462.720 6.176 0 50 JKAA CC(=O)c1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 1189026 IVVWNCMHXMYKNG-UHFFFAOYSA-N 484.577 5.537 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1207813 GNVWGWIMJGJQJN-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA Cc1ccc(C(=O)Nc2cc(Br)cc3c2[nH]c2ccc(Br)cc23)cc1 1427008 OPRHHMLCDYNBTA-UHFFFAOYSA-N 458.153 6.407 0 50 JKAA O=c1oc2ccc(Br)cc2cc1-c1csc(-c2cc3ccccc3oc2=O)n1 2826207 VJWDRRVHGSXQGI-UHFFFAOYSA-N 452.285 5.452 0 50 JKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc(Oc3ccccc3)c2)N1Cc1ccccc1 2861654 CXNJAZUFTUCNKQ-MHZLTWQESA-N 477.491 6.470 0 50 JKAA CCOc1ccc([C@H](CC(=O)c2ccccc2)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc1 2878209 NCSSVNCAMIKCJB-LJAQVGFWSA-N 478.592 6.442 0 50 JKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccccc2OCC(=O)O)Nc2ccccc2-3)cc1 2882531 RNVQYFKBCVZXNT-DEOSSOPVSA-N 486.553 5.106 0 50 JKAA Cc1c(O)ccc2c(=O)c(Oc3ccc(I)cc3)c(C(F)(F)F)oc12 3118596 GZSIQXXTTPDCLZ-UHFFFAOYSA-N 462.161 5.223 0 50 JKAA O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 8442786 YRALVZFOGBUVQU-QOHNVZPGSA-N 459.377 5.247 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(C(F)(F)F)c3)o1)Nc1ccccc1-2 8452938 KXZMAFBDZILKKM-IBGZPJMESA-N 456.449 6.042 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc(F)c2)CC1 11997019 YCVDOJOJAFQQMB-MUUNZHRXSA-N 457.593 5.349 0 50 JKAA Cc1ccc(C(=O)N2CCC[C@H](COc3ccc(CN(C)CCc4ccccc4)cc3)C2)s1 14961675 HGBFLLPSTRVPHL-VWLOTQADSA-N 462.659 5.662 0 50 JKAA COc1cc(C)c(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1C 14976067 WNJDQGPKEFJGGP-UHFFFAOYSA-N 494.064 5.865 0 50 JKAA CSc1ccc([C@H]2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1 16447897 MCTQKPOJHYGEFI-SANMLTNESA-N 473.573 6.006 0 50 JKAA O=C(CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1)c1ccc(Cl)cc1 16474206 HXMSMIVKKYTLTD-UHFFFAOYSA-N 485.790 5.777 0 50 JKAA CN1CCC(N2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(C(F)(F)F)ccc43)CC2)CC1 20293840 YSBTVHZYGHEFEI-UHFFFAOYSA-N 486.538 5.182 0 50 JKAA CC(=O)Nc1ccc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 20911160 IRVRLYFZCYVCRP-VWLOTQADSA-N 463.585 5.544 0 50 JKAA Cc1ccc(C(C)C)c(OCCO[C@H]2OCCO[C@H]2OCCOc2cc(C(C)C)ccc2C)c1 22340177 HBXZXLNOLXRULS-IZLXSDGUSA-N 472.622 5.740 0 50 JKAA COc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(F)cc3)=NN21 25582524 RVINDEQAKUKWDI-NFBKMPQASA-N 487.756 6.493 0 50 JKAA COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1Br 25782912 JXTQESQBRCGZFQ-NFBKMPQASA-N 469.766 6.353 0 50 JKAA Cc1ccc2c(-c3ccccc3)c(C3=NN(C(=O)c4ccco4)[C@@H](c4ccco4)C3)c(=O)[nH]c2c1 170655459 MQMLEFCLFNTPDK-JOCHJYFZSA-N 463.493 5.681 0 50 JKAA Cc1c(CC(=O)NC[C@H]2CC[C@@H](C(=O)O)CC2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 217476729 MZOFHMDQTFOWGC-SAABIXHNSA-N 491.515 5.203 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)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]1C 242543352 JXSVIVRDWWRQRT-MZQXGPEZSA-N 488.709 5.033 0 50 JKAA endogenous,in-man CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)/C(=C\c5ccccc5)C[C@]4(C)[C@@H]3CC[C@@]12C 257350053 UIVIBLUYNMJHEU-VZJWCUQFSA-N 476.789 9.162 0 50 JKAA Cc1cc2oc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)c(C)c2cc1Cl 334162270 LPWMOHMKSXOXIE-UHFFFAOYSA-N 460.983 5.438 0 50 JKAA COCc1nn2c(C(F)(F)F)cc(-c3cccc(OC)c3OC)nc2c1-c1ccc(OC)cc1 2325809542 HMLKBHBINTVFFW-UHFFFAOYSA-N 473.451 5.254 0 50 JKAA Cn1cc(C(=O)O[C@H](Cc2ccccc2)c2ccc(Br)cc2)c(-c2ccncc2)n1 2325862469 VKNWTRWQNUSOHY-JOCHJYFZSA-N 462.347 5.385 0 50 JKAA O=C(NCC1CCN(C(=O)c2c(Cl)cccc2Cl)CC1)c1c(Cl)cccc1Cl 656942 NZYGFEBSACAHJF-UHFFFAOYSA-N 460.188 5.582 0 50 JKAA Cc1c(Br)ccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)c1C 682175 XVEJRSHCYPUUMX-UHFFFAOYSA-N 453.336 5.336 0 50 JKAA Cc1cccc(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 836759 MWOMJVDNLFWVSK-OAHLLOKOSA-N 451.206 5.061 0 50 JKAA COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1Br 1166126 IPYCCEWROIAUHH-UHFFFAOYSA-N 459.727 5.616 0 50 JKAA O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1 1180837 JDRDLIJDGRTTGJ-ONNFQVAWSA-N 460.342 5.365 0 50 JKAA COC(=O)COc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc2c1 1770904 JNWACWJYNFEFBE-UHFFFAOYSA-N 470.399 5.823 0 50 JKAA CC[C@@H](C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 2195512 MKBHITPWTKTRBS-QGZVFWFLSA-N 478.017 6.283 0 50 JKAA Cc1nn(C)c(C)c1NC(=O)c1sc2c(Br)ccc(OC(F)F)c2c1Cl 2796719 VEKVXMYWPMVEMT-UHFFFAOYSA-N 464.719 5.521 0 50 JKAA CN(c1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 2873109 MKGLWAFCJWDEFQ-UHFFFAOYSA-N 483.804 5.402 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1cc(C(F)(F)F)ccc1Cl 8640479 UKCSEZKSCBFWER-UHFFFAOYSA-N 473.929 5.266 0 50 JKAA Cc1csc(CN(C)C(=O)c2sc3ncnc(N[C@H]4CCCc5ccccc54)c3c2C)n1 11981205 XJIAQEVCQUTIJL-SFHVURJKSA-N 463.632 5.526 0 50 JKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)c1ccc(C)cc1 12098922 CLBVHOIBDZHKFK-UHFFFAOYSA-N 454.570 5.816 0 50 JKAA Cc1cc(=O)c(C(=O)NCC(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccn1)C2 12134851 HCIGTJTWFMPLKO-JOCHJYFZSA-N 487.547 5.335 0 50 JKAA Cc1cc(=O)c(C(=O)NC2CCCCCCC2)c(CCc2ccccc2)n1Cc1ccccn1 12152582 URNJWWNNVDCEHJ-UHFFFAOYSA-N 457.618 5.228 0 50 JKAA COC[C@@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 12154584 OXWOBTWZZVQDGP-LRTDBIEQSA-N 475.035 5.015 0 50 JKAA O=C(c1cccc(-c2ccc(F)cc2)c1)N(Cc1ccc(OCc2cccnc2)cc1)C[C@@H]1CCCO1 12243872 PUSUCFZCGNGEET-PMERELPUSA-N 496.582 6.288 0 50 JKAA Cc1onc(-c2ccccc2)c1C(=O)NCc1nnc(SCc2ccccc2F)n1CC(C)C 12508373 OICMHCTYGOHOMH-UHFFFAOYSA-N 479.581 5.259 0 50 JKAA Cc1csc([C@H](C)N(C)C2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)n1 15004897 YBBDUEFBXWTVAD-SFHVURJKSA-N 469.054 6.019 0 50 JKAA Cc1cccc2c(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc(-c3cccnc3)nc12 20418354 YTPKOARVLAHVIR-UHFFFAOYSA-N 477.395 5.874 0 50 JKAA Cc1ccc2c(CN3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)cc(=O)oc2c1 22752834 GDASLVDUBPNSGW-UHFFFAOYSA-N 463.965 5.036 0 50 JKAA biogenic,in-vitro CO[C@@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@H]1O 44171822 BISWEUXISBNCCJ-UAFMIMERSA-N 482.187 5.134 0 50 JKAA COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1 170612454 KZQYBQZDJZHHGO-HSZRJFAPSA-N 471.944 5.897 0 50 JKAA CCC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]23C)[C@@H]1c1cccc(F)c1 225596686 FTODTWDQQDCOFV-ZQXILKTDSA-N 450.642 7.134 0 50 JKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 257350004 UAPHCBGZXBNGDZ-GJFDWISQSA-N 454.739 8.516 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@@H]3C4=C[C@@]13CCCCCCCCC4)C2 257357570 OXQFYYLJPQMQQP-IWIWXMQLSA-N 463.666 5.932 0 50 JKAA Cc1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)cnn1-c1ncc(C(F)(F)F)cc1Cl 261495015 JUWLTISEUFNVAP-UHFFFAOYSA-N 472.854 6.293 0 50 JKAA COc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccccc5OCc5ccccc5)no4)cc3CO2)cc1 263619293 XYSPCVZNTHVSCS-SANMLTNESA-N 480.524 5.459 0 50 JKAA O=C(Nc1ccccc1)Nc1ccc(C(=O)Nc2cccc(-c3nnsc3Cl)c2)s1 1875352864 RXPGPVHGBOYKRZ-UHFFFAOYSA-N 455.952 5.816 0 50 JKAA O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)N[C@H]1CCN(C2CCCCC2)C1 2325850331 UZABTMLORJRNMY-NRFANRHFSA-N 474.527 5.486 0 50 JKAA CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1 753732 LGSHYVFMAIROAV-UHFFFAOYSA-N 457.378 5.645 0 50 JKAA biogenic O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(Br)cc1 989851 ORVGSHVBBOPSIW-QHCPKHFHSA-N 470.750 5.110 0 50 JKAA CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 1059898 JEEHJXLNGVXJPG-UHFFFAOYSA-N 461.008 5.732 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3CC)nc3ccccc3c2=O)cc1 1088268 AYIMQZNAIAXCQP-UHFFFAOYSA-N 473.598 5.386 0 50 JKAA CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccc(Cl)cc1Cl 1145362 KPYPFWRLQPKFSN-UHFFFAOYSA-N 493.416 5.568 0 50 JKAA COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)o2)cc1C 1156344 ZZEXEBNROUKHJJ-UHFFFAOYSA-N 466.390 5.600 0 50 JKAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 2088944 BUIWDRCBKCJGKG-UHFFFAOYSA-N 464.370 6.305 0 50 JKAA COc1cc(Cl)ccc1NC(=O)SCCSC(=O)Nc1ccc(Cl)cc1OC 2173818 CTXLXMYJJRBLDA-UHFFFAOYSA-N 461.392 6.241 0 50 JKAA CCCCOc1ccc(-c2nc(SCC(=O)O)c3c4c(sc3n2)COC(C)(C)C4)cc1 2213976 VPTAUFFRIPRUIK-UHFFFAOYSA-N 458.605 5.565 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C)c1-c1ccc(CCC)cc1 2766017 WIIDYUXUPRDUCR-UHFFFAOYSA-N 456.007 7.149 0 50 JKAA Cc1ccc(NC(=O)c2cc(NC(=O)Cc3ccccc3)ccc2N2CCCCC2)cc1Cl 2812590 YDFKXWUAJIOFMR-UHFFFAOYSA-N 461.993 6.072 0 50 JKAA Cc1ccc(N[C@@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2ccc(Br)cc2)cc1 2818931 AEHKNYYYVRAMTI-QFIPXVFZSA-N 480.358 5.237 0 50 JKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)[C@H]1CCc3ccccc3[C@H]1N2 2841688 ABOFHXYHCQUULX-DBVUQKKJSA-N 496.411 5.867 0 50 JKAA COc1ccc(CCC(=O)Nc2ccc(-c3noc(-c4cc(Cl)ccc4OC)n3)cc2)cc1 2849365 LOYIYUVBJXELEM-UHFFFAOYSA-N 463.921 5.646 0 50 JKAA CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 2880061 FUFSFFUDOFVOBC-UHFFFAOYSA-N 467.399 5.768 0 50 JKAA CCOc1cc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc(OCC)c1OCC 2974285 NMJIGTDGFRMLMY-UHFFFAOYSA-N 476.598 6.720 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)cc1Cl 2997788 ZILIRGGPMYAENK-UHFFFAOYSA-N 453.976 5.752 0 50 JKAA O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3158624 PRHPVIHHJGMQMD-IBGZPJMESA-N 466.821 5.181 0 50 JKAA CCCCC(O)(CCCC)C1=NN(c2ccc(C)cc2)C(=O)C(c2ccccc2)(c2ccccc2)O1 3672340 VZHSLNMXIGUKHO-UHFFFAOYSA-N 484.640 6.727 0 50 JKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 6270602 JPWVKCGFDIZZNN-UHFFFAOYSA-N 454.857 5.412 0 50 JKAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 8722512 XLFWGBXMDUNRQP-UHFFFAOYSA-N 456.586 5.489 0 50 JKAA Cc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)cc1 9075804 BCEWLMLUBWPFBI-SDNWHVSQSA-N 478.333 5.528 0 50 JKAA Cc1c(C(=O)N2CCC[C@H](c3ccccc3)CC2)sc2ncnc(NCc3ccccn3)c12 12132988 HIHBJDGTHWVJPR-FQEVSTJZSA-N 457.603 5.417 0 50 JKAA CC(C)Oc1ccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)cc1 14882679 VCWRAVCVBMIYRP-LJAQVGFWSA-N 471.645 5.464 0 50 JKAA CC(=O)Nc1ccc(C(=O)N(Cc2ccc(OC3CCCCCCC3)cc2)Cc2cccnc2)cc1 14972687 NMBITXXOGUVZOP-UHFFFAOYSA-N 485.628 6.374 0 50 JKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 18323189 PXUGJCJWSWLSBM-FUHIMQAGSA-N 478.898 5.084 0 50 JKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)c(C(C)C)c1 20550071 QTGYDPGHLZJOSE-UHFFFAOYSA-N 498.777 6.861 0 50 JKAA COc1ccc([C@@H]2CCCN2Cn2nc(-c3cccs3)n(C[C@H]3CCCO3)c2=S)c(OC)c1 245285102 VUXZWLGRORIQBQ-QUCCMNQESA-N 486.663 5.133 0 50 JKAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cc(F)c(F)c(F)c2)cc1OC 263586081 PUDLKULYDWBQPF-ZDUSSCGKSA-N 498.409 5.041 0 50 JKAA biogenic Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)c2ccccc21 263586868 ZDXCBWCVGDHYAE-RPWUZVMVSA-N 486.616 5.289 0 50 JKAA biogenic O=C1c2ccccc2N[C@H](c2cccc3nc(C(F)F)sc23)N1c1ccc2c(c1)OCCO2 2325853592 VXBZHDPYXGICCZ-QFIPXVFZSA-N 465.481 5.776 0 50 JKAA C/C=C/C[C@H](CC)C(=O)N[C@@H](CNC(=O)CSc1nc2ccccc2s1)c1ccc(F)cc1 2325877063 IBTKXBCDTDWYMS-XQVQROFZSA-N 485.650 5.494 0 50 JKAA Cc1ccc(N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 623546 BJZDJDCSGPGGSG-DEOSSOPVSA-N 484.621 5.668 0 50 JKAA O=C(Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1CCO)c1ccc(Cl)cc1Cl 644183 GHMTULFQLLFBCL-HNNXBMFYSA-N 455.769 5.276 0 50 JKAA Cc1ccc(OCC(=O)Nc2ccc(-c3ccc(NC(=O)COc4ccc(C)cc4)cc3)cc2)cc1 701850 YSOYHBUZMWMJDC-UHFFFAOYSA-N 480.564 6.005 0 50 JKAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 777960 XSVLZUDEOSANIW-OAHLLOKOSA-N 451.206 5.061 0 50 JKAA O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)Nc1ccc(Cl)cc1 952362 NKXPBUJJRAONPR-UHFFFAOYSA-N 474.767 5.180 0 50 JKAA Cc1ccc2nc(O)c(C3=NN(C(=O)CCC(=O)O)[C@H](c4ccco4)C3)c(-c3ccccc3)c2c1 1077321 UAPUFADEBJNDIG-NRFANRHFSA-N 469.497 5.051 0 50 JKAA Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1S(=O)(=O)Nc1ccccc1 1078618 TWHLLYRPZAWDTM-UHFFFAOYSA-N 468.884 5.720 0 50 JKAA Cc1ccc(-c2csc3nc(SCc4csc(C)n4)n(-c4ccccc4)c(=O)c23)o1 1100432 GLFAYYIBVNFVKW-UHFFFAOYSA-N 451.598 6.073 0 50 JKAA CCOC(=O)c1c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc2c1CCCC2 2088341 XHHQBUKYRQSUJI-UHFFFAOYSA-N 479.385 6.326 0 50 JKAA CCCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)COc1ccc(C)c(C)c1 2105359 BXBYLKCRIMKEFE-UHFFFAOYSA-N 451.588 6.179 0 50 JKAA COc1ccccc1OCCOc1ccc(Cl)cc1/C=C1/N=C(c2ccccc2C)OC1=O 2822987 CUTJHMAUDUPWPV-LTGZKZEYSA-N 463.917 5.459 0 50 JKAA COc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(OC)c1 2841202 FOVXKISJDAGKNJ-UHFFFAOYSA-N 486.977 5.072 0 50 JKAA COc1ccc(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1OC 2921507 SSTFTPLFYRDTME-UHFFFAOYSA-N 464.590 7.579 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)cc1Cl 2979504 ZBAQYAYTFBRJHM-UHFFFAOYSA-N 455.341 6.988 0 50 JKAA O=C(NCC1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1)c1ccc(-c2ccccc2)cc1 4065663 SJSZQZQVDUQJIE-UHFFFAOYSA-N 474.604 6.303 0 50 JKAA c1ccc(Cn2c(SCc3cccnc3)nnc2C2CCN(CC3CCCCC3)CC2)cc1 12135447 CZELEMYYNNXOLK-UHFFFAOYSA-N 461.679 5.773 0 50 JKAA COc1cc([C@H]2CCN(Cc3c[nH]nc3-c3ccccc3)c3ccccc3S2)cc(OC)c1OC 12242480 KPXVDACFGDBJHD-RUZDIDTESA-N 487.625 6.346 0 50 JKAA CCn1nc(C)c(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1C 12513644 YMGGJDRKGJDHOG-MHZLTWQESA-N 480.628 5.156 0 50 JKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 15224693 NYDGLAFCMVQUNK-IRLDBZIGSA-N 457.730 6.484 0 50 JKAA CC(C)(C)C[C@@H]1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F 113658658 IIEWBFYJGJATRB-DWXLDPMZSA-N 467.343 5.678 0 50 JKAA in-vitro Cc1cc(-c2ccc(NC(=O)C3[C@@H]4CCCC[C@@H]34)c(C)c2)ccc1NC(=O)C1[C@@H]2CCCC[C@@H]12 229899982 DSECJNGYMJRIEH-MOUTVQLLSA-N 456.630 6.720 0 50 JKAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 247721719 BKJKUXDFLNNHRO-SHQCIBLASA-N 483.015 5.949 0 50 JKAA CC(C)c1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)cc1 254403060 SBDJBSCAMUHVMW-NTKDMRAZSA-N 490.596 6.438 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@@H](C)C(C)C)C3=CC[C@@]2(O)C1 257347785 UJZUPCLEQOADBH-UCBKRRFESA-N 454.695 7.017 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)C[C@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]32)C1 257357189 MOCXVMUOQCSGGF-WMCHOKGYSA-N 458.727 7.464 0 50 JKAA O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1cc(Cl)cc(Cl)c1 1860386202 ZNRIJHZEFWYGQT-UHFFFAOYSA-N 456.281 5.490 0 50 JKAA CSc1cc(C)c(C(=O)N[C@H](CNC(=O)c2cc3cc(C)c(Cl)cc3[nH]2)c2ccccc2)o1 2325877593 VLKMBLFIAYTBQN-OAQYLSRUSA-N 482.005 5.654 0 50 JKAA FC(F)(F)c1cnc(Oc2ccc(-c3noc(-c4ccc(C5=CCCC5)cc4)n3)cc2)c(Cl)c1 2325878403 OGSIXPNAFODHOG-UHFFFAOYSA-N 483.877 7.830 0 50 JKAA C[C@@H]1Cc2cc(-c3ccc(CNCc4ccc(-c5ccccc5Br)s4)cc3)ccc2O1 2325879040 GCLCFEGXTZSGFH-GOSISDBHSA-N 490.466 7.458 0 50 JKAA COC(=O)c1c(C(=O)OC)c2ccc3ccccc3n2c1C(=O)c1ccc(Cl)cc1Cl 626850 DMMWIJSJDIHBHV-UHFFFAOYSA-N 456.281 5.204 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)Nc1ccccc1F 633529 QDGUJRVEVICELM-UHFFFAOYSA-N 484.350 5.018 0 50 JKAA O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1ccccc1I 948719 BXWVSXGCKBVHHY-UHFFFAOYSA-N 454.720 5.244 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1 953335 IVGKSFUEBSXSAE-UHFFFAOYSA-N 497.667 5.373 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 1057640 ZBXOJVFLRRSLAD-UHFFFAOYSA-N 452.354 6.229 0 50 JKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccc(Br)cc21)c1ccc(Cl)cc1 1063743 IJDPVUXANKNZCZ-QHCPKHFHSA-N 488.740 5.249 0 50 JKAA CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)cc(OCC)c1OCC 2083818 JZYZKBUJKORSFJ-UHFFFAOYSA-N 461.580 5.252 0 50 JKAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc12 2089671 WUNSAWRBWPKKTP-UHFFFAOYSA-N 456.895 7.231 0 50 JKAA COc1ccccc1NC(=S)NC(=O)c1cc(-c2cccc(OC(C)C)c2)nc2ccccc12 2108585 CTSBVOPTENVQSB-UHFFFAOYSA-N 471.582 5.824 0 50 JKAA COc1ccc(/C=C/C(=O)N2c3ccc(OC)cc3-c3c(ssc3=S)C2(C)C)cc1 2350539 NPDWQAFPPRCWLA-KPKJPENVSA-N 455.626 6.518 0 50 JKAA c1ccc(C2=C3C(c4ccccc4)=C(c4ccccc4)C(c4ccccc4)=C3[C@@H](c3ccccc3)C2)cc1 2519471 MJANCNQDYBEPCC-JGCGQSQUSA-N 484.642 9.706 0 50 JKAA C[C@H]1Cc2ccccc2N1C(=O)c1ccc(COc2ccc(I)cc2)o1 2763771 JHPGWVJLBREFBA-AWEZNQCLSA-N 459.283 5.055 0 50 JKAA COc1ccc(N[C@H](CC(=O)c2ccccc2)C(=O)O[C@H](C)C(=O)c2ccc(Cl)cc2)cc1 2818899 NKMGNRLSTRRQMZ-UZUQRXQVSA-N 465.933 5.217 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 2936916 QHOZQNWWYKOIGL-IZZDOVSWSA-N 465.303 5.623 0 50 JKAA Cc1ccc(NC(=S)N[C@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c(C)c1 3051438 AXSDJMQMPNXOBG-NRFANRHFSA-N 494.875 5.798 0 50 JKAA Cc1ccc(Cl)cc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccc(F)cc4)cc3nc2s1 8593177 UPQHHSHNSZMOLX-UHFFFAOYSA-N 493.951 5.079 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)Nc2ccccn2)C1 9246779 QDPVZGIXKUMCNB-CQSZACIVSA-N 455.967 5.191 0 50 JKAA O=c1c2ccccc2nc(SCc2cccc(Cl)c2)n1-c1ccc(Br)cc1 9462653 CRLHDIRCAZNOLH-UHFFFAOYSA-N 457.780 6.094 0 50 JKAA CC[C@H](C)n1cc(C(=O)N(C)CCC23CC4CC(CC(C4)C2)C3)c(=O)c(C(=O)N2CCCCCC2)c1 12038229 WPEYNTGCKMQRFQ-JZNYMIQASA-N 495.708 5.514 0 50 JKAA O=C(NCc1nc2ccccc2s1)c1cc2cc(C3(O)CCN(C4CCCC4)CC3)ccc2o1 12279561 JZFGJEBIYBCHAW-UHFFFAOYSA-N 475.614 5.199 0 50 JKAA Cc1cc(C2(c3cc(C)c(O)c(C)c3)C(=O)N(Cc3ccccc3)c3ccccc32)cc(C)c1O 12339545 AUKLDYARXHDCRZ-UHFFFAOYSA-N 463.577 6.213 0 50 JKAA O=C(Nc1ccc(F)c(C(F)(F)F)c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 12360215 XBWJYLFQOMWCJK-UHFFFAOYSA-N 474.841 6.322 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@H](C)Cc3ccccc3F)cnc2n1CC(C)C 14747014 WIHMTRVUMGYJSJ-QGZVFWFLSA-N 492.551 5.506 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 17265378 QVLKBDVYCPYKEK-OFNKIYASSA-N 457.744 6.399 0 50 JKAA CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253609849 FPBODWXATDKICU-QRSBBJJDSA-N 484.809 9.520 0 50 JKAA CCCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc3ccccc3c2)cc1 822996051 XBKGJUWGMWHTOJ-UHFFFAOYSA-N 477.633 7.125 0 50 JKAA CC(C)(C)N1C(=O)C[C@H](C(=O)O[C@H]2CCc3cc(Cl)ccc32)[C@@H]1c1ccc(Cl)c(F)c1 1875342702 DIAJRHIHKSFPIO-XJABCFGWSA-N 464.364 6.051 0 50 JKAA CC(C)(C)c1ccc(N(C(=O)c2ccccc2)[C@H](C(=O)NC2CCCCC2)c2ccccn2)cc1 1875362923 YYPSCRRCNLPPAG-MHZLTWQESA-N 469.629 6.216 0 50 JKAA C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)C1CC2(CCC2)C1 2325862378 RRPFGHWDFXSJHV-LJQANCHMSA-N 451.574 5.240 0 50 JKAA C[C@@H]1CN(C(=O)c2cc(C(F)F)cs2)CC[C@@H]1N(C)C(=O)c1cc2ccc(Cl)cc2c(O)n1 2325876066 JRROMKXODPZLPI-XIKOKIGWSA-N 493.963 5.216 0 50 JKAA COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(Br)cc1)N1NC=NC1=N2 638020 KGSBSEOZVAQGOR-DNQXCXABSA-N 487.357 5.262 0 50 JKAA C[C@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2ccc(Br)c(Cl)c2)n1C 687618 YHVLUEBJRWPCHM-LBPRGKRZSA-N 481.803 5.102 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c(OC)c1 888294 IDIXRTJQGGYHMH-UHFFFAOYSA-N 495.004 5.644 0 50 JKAA COc1ccc(NC(=O)c2sc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)c3c2N)cc1 1103747 XFHSRAWOGLTFHA-UHFFFAOYSA-N 473.476 5.834 0 50 JKAA COc1ccc(C(=O)Nc2ccc(C(=O)O[C@@H](C(=O)c3ccc(C)cc3)c3ccccc3)cc2)cc1 2190826 TYHJLEWSTBLVCE-MUUNZHRXSA-N 479.532 6.037 0 50 JKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nc(-c2ccccc2)n[nH]1 2284843 WBBZBJQHHHTOBW-UHFFFAOYSA-N 496.708 6.674 0 50 JKAA CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2ccc(OCc3ccccc3)cc2)CCO1 2393593 VUBPKHDNRXYMMK-CVDCTZTESA-N 479.602 5.073 0 50 JKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(COc2ccc(Cl)cc2Cl)o1 2764861 UVXZEGBFRZJZJB-UHFFFAOYSA-N 498.206 7.455 0 50 JKAA O=C(Nc1ccccc1OC(F)F)c1ccc(COc2ccc(I)cc2)o1 2792585 QAUDFFBZKSDWFH-UHFFFAOYSA-N 485.224 5.317 0 50 JKAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCC1=CCCCC1 2815618 IAOCHMZVDFTVQH-UHFFFAOYSA-N 481.445 5.191 0 50 JKAA CCc1ccc(OCC(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1 2972988 BKSINOQJCXADSH-UHFFFAOYSA-N 462.374 5.770 0 50 JKAA CC1=Nc2ccccc2N=C(NC(=O)CSc2nc3ccccc3s2)[C@@H]1c1ccccc1 8448090 NGTIDKYBZUSZSU-QHCPKHFHSA-N 456.596 6.125 0 50 JKAA COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C)c(Cl)c2)cc1OC 9614351 LYNHLPRUDOHIAH-HSZRJFAPSA-N 496.003 5.665 0 50 JKAA Cc1cccc2c(Nc3ccc4c(c3)OCO4)nc(CN3CCC([C@@H](O)c4cccs4)CC3)nc12 11996413 BTJCKMXYYJTKLV-AREMUKBSSA-N 488.613 5.418 0 50 JKAA Cc1nc2sc(C(=O)N(C)Cc3ccccc3)c(NC(=O)/C=C/c3ccccc3)c2c(C)c1Cl 12444687 DBQQRVMOSSVWIN-CCEZHUSRSA-N 490.028 6.491 0 50 JKAA O[C@@]1(C(F)(F)Cl)CC(c2ccc(F)cc2)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 13643007 KRLNXAKKBGMWJZ-QGZVFWFLSA-N 476.764 5.029 0 50 JKAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(CCC1=C(C)CCCC1(C)C)CC2 14746941 BOFMESVUGOKMRD-UHFFFAOYSA-N 466.670 5.050 0 50 JKAA C[C@H](CN(C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)c1ccccc1 20256778 MVPHSRKJIRZQDV-LJQANCHMSA-N 464.038 5.844 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)[C@H]2CCCCCN2C)C1 39543092 SFUFXCJTXALUCB-JYFHCDHNSA-N 469.633 5.094 0 50 JKAA Cc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccsc3)=NN2S(C)(=O)=O)c1 170618459 SSMORRDMNFMZSR-HSZRJFAPSA-N 462.600 5.020 0 50 JKAA COc1cc(C(=O)c2coc3ccc(OCc4ccc(C(C)C)cc4)cc23)cc(OC)c1OC 170622166 GNRRKDKOEWXVDR-UHFFFAOYSA-N 460.526 6.392 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1C 222193326 TVXYCWIUAPMZBM-GYHMKYFYSA-N 473.998 5.255 0 50 JKAA COc1cc(OC)cc([C@@H]2CC(c3cccc(C)c3)=NN2C(=O)c2ccc(Br)o2)c1 225494424 LBKZNGQBTLCNOW-FQEVSTJZSA-N 469.335 5.359 0 50 JKAA ClC1(Cl)[C@H]2[C@H](c3ccccc3)[C@H]3C(Cl)(Cl)[C@@]3(c3ccccc3)O[C@@]21c1ccccc1 239274778 ARIVSUNOHKGQHS-HPAIXVDQSA-N 476.230 7.199 0 50 JKAA C[C@]12C(=O)[C@H]([C@H](c3ccccc3)N[C@H]1c1ccccc1)[C@H](c1ccccc1)N[C@@H]2c1ccccc1 239287402 CRZYYNZUSNTEQP-BYKDOIGYSA-N 458.605 6.350 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@H](N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)CC1 685949541 TXEZOLNPVHMGNG-IBGZPJMESA-N 494.588 5.112 0 50 JKAA Cc1cc(C(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]32)c2c(C)nn(C)c2n1 888090450 AEVUJBUZIDOZDE-JPHFWNGBSA-N 472.677 6.149 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 1857524392 CZCROZIJKBXZDP-JSYWYNRHSA-N 456.667 6.285 0 50 JKAA COc1cc2ncnc(Oc3cc(C(=O)Nc4cccc(-c5cnco5)c4)ccc3C)c2cc1OC 1875300293 WQKODLCYLHHMGW-UHFFFAOYSA-N 482.496 5.655 0 50 JKAA Cc1ccccc1[C@@H]1CCN(c2nnc(-c3nnc(O)c4ccccc34)n2Cc2ccc(F)cc2F)C1 1875322392 RBYUKZWHKFWBAN-GOSISDBHSA-N 498.537 5.223 0 50 JKAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1 1875330192 RRISYXVTMVKSPI-LBPRGKRZSA-N 454.901 6.194 0 50 JKAA Cc1ccc(C(=O)Nc2c(Nc3ccccc3)[nH]c(-c3ccc(Br)cc3)nc2=O)cc1 2050025128 VFRAMVOQJJHIPM-UHFFFAOYSA-N 475.346 5.504 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)C)cc2)c(C)c1 677013 LEBSTAXDSRPWRC-UHFFFAOYSA-N 452.576 5.245 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccccc1 777962 WCPNMXBBQRCADD-AWEZNQCLSA-N 471.624 5.406 0 50 JKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc2c(c1)OCCO2 1121336 OUELFRNTNJSVHE-UHFFFAOYSA-N 454.573 5.096 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Br)cc3n2)cc1Cl 1161388 FVSIKYRVLRIDSF-UHFFFAOYSA-N 471.742 5.406 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 1183521 NXWSVYCGCKBTRG-UHFFFAOYSA-N 463.584 5.416 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc(Br)cc1 1186403 ZZWKJNRGKQATEU-UHFFFAOYSA-N 470.323 5.523 0 50 JKAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1777753 NWCFGGGTZNZSRA-AWEZNQCLSA-N 468.806 5.819 0 50 JKAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)o2)c1 3105500 NKDGYWRNTHWDGC-UHFFFAOYSA-N 484.322 5.037 0 50 JKAA O=C1CCCc2oc3c(Br)cc(NS(=O)(=O)c4ccc(Cl)cc4)cc3c21 8765715 TVODZUKNMPFWLO-UHFFFAOYSA-N 454.729 5.169 0 50 JKAA COc1cccc(CCC(=O)N2CCC[C@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)c1 12099689 LKTFVKLKVVOYAL-QHCPKHFHSA-N 496.586 5.692 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1c[nH]nc1-c1ccccc1)CC2 12242419 DOOQLLCGQNJTDD-SANMLTNESA-N 468.645 5.307 0 50 JKAA O=c1c(CN[C@H](c2ccccc2)c2ccc(Cl)cc2)cc2ccc(F)cc2n1Cc1ccccn1 12456177 RJIYGEQAEADUGZ-MUUNZHRXSA-N 483.974 6.117 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccc(OC)c(C)c3C)cnc2n1CCC(C)C 14533064 LCFRYKACVAMBEH-UHFFFAOYSA-N 466.582 5.065 0 50 JKAA O=C(Cn1cc2ccccc2n1)N1CCc2c(cc(-c3cccc4ccsc34)c(=O)n2CC2CC2)C1 14539151 XPKBACYCDOANAF-UHFFFAOYSA-N 494.620 5.075 0 50 JKAA Cc1c(C(=O)NCCc2nc(-c3ccccc3)cs2)sc2ncnc(NCc3ccco3)c12 14992461 DZHCRUCYUWQXQC-UHFFFAOYSA-N 475.599 5.301 0 50 JKAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@@H]21 17976316 ADOZJXDBDKWGTP-WMTVXVAQSA-N 479.532 5.095 0 50 JKAA CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1 20572736 BQBZRQPBOIZQER-KDURUIRLSA-N 459.681 5.790 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)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]2C1 31158045 RWNHLTKFBKYDOJ-KHQNHBDZSA-N 488.709 5.177 0 50 JKAA biogenic,in-vitro CSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccccc1 32602869 UYJDGYSUDUCXGQ-BCHFMIIMSA-N 474.626 5.524 0 50 JKAA CC(C)[C@H](C(=O)OCc1ccccc1)N1COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C1 36369592 CQJBFKCAQFURCT-HHHXNRCGSA-N 469.537 5.380 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2Cl)cc1 36372817 IKNGCLVDSDMZOW-UNMCSNQZSA-N 457.730 6.484 0 50 JKAA C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F 219220709 ILUKRINUNLAVMH-UHFFFAOYSA-N 458.444 5.128 0 50 JKAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 225349006 ZXMAQVWJQVIJPQ-XQVMISGQSA-N 451.953 6.072 0 50 JKAA CO[C@]12C(=Nc3ccccc31)[C@H](c1ccccc1)[C@@H](c1ccccc1)[C@@]21C(=O)c2ccccc2N1C 226866934 FKMVZEYQIQFFGM-HIIQBPBGSA-N 470.572 6.267 0 50 JKAA CC[C@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(OC)(OC)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257356226 GXUQKUXUEMLIPC-PUDJKAEGSA-N 458.771 8.509 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(OC(F)(F)F)cc1)c1cn(C(C)C)c3cccc(c13)N2 263587549 IDSDZULUFVEJNL-NRFANRHFSA-N 469.463 5.321 0 50 JKAA CCOc1c(Cl)cc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)c(C)c2)cc1Cl 1857800554 DUOJDQQUEXENDN-UHFFFAOYSA-N 498.385 6.622 0 50 JKAA CCCOc1cccc(-c2nn(-c3ccccc3)cc2-c2n[nH]c(=NC(=O)c3cccs3)s2)c1 1857800709 JXKFRZWIGAVVEB-UHFFFAOYSA-N 487.610 5.582 0 50 JKAA O=C(Nc1cccc(-c2ccc(O)nc2)c1)c1cccnc1Nc1cccc(C(F)(F)F)c1 2325854103 OEMZYFLULNJFTO-UHFFFAOYSA-N 450.420 5.864 0 50 JKAA CC[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)C1CCCCC1 2325861090 FMDSDKWJRJTQGU-SANMLTNESA-N 453.590 5.630 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc(C(=O)N(C)C)c1C 656999 AUDGWFIOBYFGCO-OAQYLSRUSA-N 482.627 5.407 0 50 JKAA Cc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccccc2OC(=O)c2ccccc2)cc1 822132 CAFNIRIGNONWAE-UHFFFAOYSA-N 471.534 5.250 0 50 JKAA O=C(Nc1ccc(-c2cc(NC(=O)c3ccccc3)n(-c3ccccc3)n2)cc1)c1ccccc1 822581 MQUDGPIOCOTIPQ-UHFFFAOYSA-N 458.521 6.044 0 50 JKAA O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)Nc1ccc(Oc2ccccc2)cc1 959715 VFPALGFYFKEWPG-UHFFFAOYSA-N 453.523 5.556 0 50 JKAA Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3ccc(Br)cc3)c3ccccc32)c1 1067141 VRINOXMZXNWUBH-RUZDIDTESA-N 464.359 5.073 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2C)S(C)(=O)=O)cc1 1140194 CDNJVVLRWXEYKW-UHFFFAOYSA-N 454.617 5.000 0 50 JKAA Cc1ccc2c(c1)N(C(=O)[C@H](C)N1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2 1206125 ITVFLVFKTSYOLM-ZDUSSCGKSA-N 480.636 5.781 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccc(Cl)cc2)cc1 1474767 NDCKVSLQFGJJJA-UHFFFAOYSA-N 479.005 5.944 0 50 JKAA O=C(CCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 2814212 GYBOBRYLONDOBQ-UHFFFAOYSA-N 482.669 5.810 0 50 JKAA O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(I)ccc1Cl 2880800 WAKFPRNDIRDVQL-UHFFFAOYSA-N 460.020 5.869 0 50 JKAA Cc1ccc2nc(-c3ccc(N4C(=O)[C@@H]5C6c7ccccc7C(c7ccccc76)[C@H]5C4=O)cc3)sc2c1 8935041 FDPFTHGTRKQKIE-HCXPYDJZSA-N 498.607 6.668 0 50 JKAA CCOC(=O)c1sc(N(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)C2CC2)nc1C 12413768 RVXBVISNVDIWIT-UHFFFAOYSA-N 497.527 5.085 0 50 JKAA CC[C@@](C)(Nc1ccccc1)c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 13218302 VDSFWQWQNAURBC-NFRVRCPLSA-N 458.437 7.018 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4cccs4)cc(C(F)(F)F)n3)[C@@](O)(C(F)(F)F)C2)cc1 13643081 COCMYVNUOJBDGT-SFHVURJKSA-N 488.413 5.098 0 50 JKAA CN(C(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)C12CC3CC(CC(C3)C1)C2 13959060 QMKMSPYOFITXLI-UHFFFAOYSA-N 472.486 5.595 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cc2cc(C3(O)CCN(Cc4ccsc4)CC3)ccc2o1 14977639 VPDONVDCPANAGR-UHFFFAOYSA-N 466.990 5.884 0 50 JKAA COCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20605468 SJWYVBUTAHNHPU-UHFFFAOYSA-N 450.269 5.093 0 50 JKAA 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)(C)[C@@H]3CC[C@]12C 28770372 PYXFVCFISTUSOO-NCRQETGSSA-N 460.743 6.501 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1cccc(Cl)c1Cl 55526918 SJSYPDFUDPMWNK-UHFFFAOYSA-N 474.819 6.221 0 50 JKAA Cn1c(-c2ccncc2)nc2cc(C(=O)N[C@H](c3ccco3)C(F)(F)F)cc(NC(=O)C3CCC3)c21 299778815 HPUJOFUWCJOQFD-OAQYLSRUSA-N 497.477 5.000 0 50 JKAA O=[S@](O)(=Nc1nc2ccccc2nc1-[n+]1ccc(CCCc2ccccc2)cc1)c1cccs1 334157392 RSYHNBZLISMBBJ-UHFFFAOYSA-O 487.630 5.775 0 50 JKAA COc1cccc(NC(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)c1 334161653 FZLYZYQGEJXUFV-SGXPEIJZSA-N 497.720 6.041 0 50 JKAA C[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cccc(N2CCOC2=O)c1 920950657 KYCRIPDWHRXNBL-MRXNPFEDSA-N 454.448 5.820 0 50 JKAA CC(C)(CC(=O)N1CCC(=O)N(Cc2ccccc2)c2ccccc21)Cc1ccc(Cl)cc1 1875346372 BMLGMWHNZNIXER-UHFFFAOYSA-N 461.005 6.269 0 50 JKAA CC(C)Oc1ccc([C@H]2CCC[C@@H]2NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1 1875351274 PWYPGYDINGZHCH-RPWUZVMVSA-N 493.007 6.232 0 50 JKAA O=C(Nc1sc([C@@H]2C[C@@H]2c2ccccc2)nc1-c1ccc(F)cc1)c1cccc2ccccc12 2050025065 QWOIQVUEDPFWHL-JWQCQUIFSA-N 464.565 7.626 0 50 JKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnnn1Cc1ccccc1 2325825650 YLLFELMHRXWTQO-DEOSSOPVSA-N 479.367 5.088 0 50 JKAA C[C@@H]1CC[C@@H](C)N(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)C1 647409 JHMGYNJLCXJWGV-CHWSQXEVSA-N 462.903 5.428 0 50 JKAA COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Br)c1OC(=O)c1cccs1 666347 CUUNSNMLFABOKN-LFIBNONCSA-N 484.327 5.083 0 50 JKAA COc1ccc(CC(=O)Nc2ccccc2-c2ccccc2NC(=O)Cc2ccc(OC)cc2)cc1 671457 ATXBFLPLAQXILU-UHFFFAOYSA-N 480.564 5.733 0 50 JKAA Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 1078518 HJHVDDJLCIDJRS-UHFFFAOYSA-N 487.002 5.403 0 50 JKAA COc1ccccc1[C@@H](CCNS(=O)(=O)c1ccc(C)cc1)c1ccc(OC(C)C)cc1 1120852 VTNIJPQQDKJTOG-DEOSSOPVSA-N 453.604 5.291 0 50 JKAA biogenic O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 1144523 IAMOHFHSELKOOQ-UHFFFAOYSA-N 486.874 5.332 0 50 JKAA Cc1cc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)ccc1Br 1173075 ICSRCNDPOUAOLJ-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C 1217849 REFFJUSVIWMTLQ-UHFFFAOYSA-N 451.324 5.061 0 50 JKAA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1232104 RTBRCBOJRDJQNJ-OAHLLOKOSA-N 451.206 5.061 0 50 JKAA Cc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1NC(=O)Nc1nc2ccccc2s1 1572309 QKNYSSVEILCLBD-UHFFFAOYSA-N 474.571 6.502 0 50 JKAA O=C(COC(=O)c1ccc(C(=O)OCC(=O)c2ccccc2)c(-c2ccccc2)c1)c1ccccc1 1864139 KGNZNWYXJQMUAC-UHFFFAOYSA-N 478.500 5.433 0 50 JKAA CC(C)(C)c1ccc(OC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)cc1 2689688 JVFYRVGEOQSIRZ-UHFFFAOYSA-N 450.240 6.067 0 50 JKAA O=C1OC(c2cccs2)=N/C1=C/c1ccc(OCCOc2ccc(Br)cc2)cc1 2823782 WMDBZHMKDGBWFQ-XMHGGMMESA-N 470.344 5.313 0 50 JKAA CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccc(Br)cc1 2841551 ITTWLRMEHJISPB-UHFFFAOYSA-N 463.426 5.180 0 50 JKAA O=C(CSc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1)N1CCc2ccccc21 2848233 MXTIZQVNTVHAKQ-UHFFFAOYSA-N 476.605 5.693 0 50 JKAA COc1ccc(/C=C(/NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)NCCc2ccccc2)cc1 2996323 LOSXLHDCFKPKCJ-LHLOQNFPSA-N 456.586 5.123 0 50 JKAA Cc1c(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)oc2ccccc12 2998552 ADEMJJJTFREPNC-UHFFFAOYSA-N 461.930 6.330 0 50 JKAA Cc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)c(OC(F)F)c1 6431169 LZAZWEGCPAVLRD-UHFFFAOYSA-N 484.300 6.221 0 50 JKAA CN(C(=O)CSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1)c1ccccc1 8673760 VWEPPGKOPMUQTI-UHFFFAOYSA-N 451.548 5.443 0 50 JKAA CN(Cc1ccc(OCC[C@@H]2CCCCN2C(=O)C2CCCCC2)cc1)Cc1cccs1 11868206 NHFIKGJTKVFBJF-DEOSSOPVSA-N 454.680 6.110 0 50 JKAA COCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)c1ccc(C)s1 11965390 LDIFYSIVEGMEIU-UHFFFAOYSA-N 495.000 5.943 0 50 JKAA Cc1ccsc1[C@H]1Cc2c(C(=O)NC3CC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 12034279 ZJYFAHPZVRTRQU-HXUWFJFHSA-N 457.020 5.451 0 50 JKAA CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc4ccccc4c3)=NN12 13596300 OSSRYHHLOGNMOO-RUZDIDTESA-N 490.445 6.346 0 50 JKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)CCc1ccccc1OC 14887708 ZHHWINHGHOQSLW-UHFFFAOYSA-N 498.623 5.835 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(OC)c3ccccc13)CC2 16672196 UNLVOCZREAEBED-GDLZYMKVSA-N 474.000 6.667 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2F)cc1 25582842 QAHQUHOKYJJTHV-FYYLOGMGSA-N 453.311 5.839 0 50 JKAA CC(C)C(=O)N1CCCC[C@@H]1CCOc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55224830 KNDPCZJYTJLHRX-RUZDIDTESA-N 484.084 5.468 0 50 JKAA Cc1ccsc1CN1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)NCCc1cccc(F)c1 55569044 NQGFBCCQLGEGJF-PKTZIBPZSA-N 472.626 5.429 0 50 JKAA Cc1cccc(N2C(=O)C[C@@H](SC(=N)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)C2=O)c1 100522226 NHSUPHVTSOOWCH-BJKOFHAPSA-N 468.582 5.146 0 50 JKAA C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@H]12 101227491 ADOZJXDBDKWGTP-DSSGHVNRSA-N 479.532 5.095 0 50 JKAA Clc1ccc2c(-c3ccccc3)nc(N3N=C(c4ccco4)C[C@H]3c3cccs3)nc2c1 225515062 PUBAWSPJQYYKJW-NRFANRHFSA-N 456.958 6.960 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(C(F)(F)F)c4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 230048632 PZQIEIGSQXECJF-YTFSRNRJSA-N 466.459 5.373 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=O)C1CCC(n2cc(C3(c4ccc(F)cc4)CC3)nn2)CC1 1875343033 NRGDBGSCBBJNPZ-OQIOXYNKSA-N 466.645 5.805 0 50 JKAA CO[C@@H](CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1)[C@H]1CCCOC1 2325867150 MGNNTKDNQZNTIC-UGKGYDQZSA-N 478.639 5.648 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccccc4)c3)n2C)cc1 694075 XOYLQUAWHUGVRX-UHFFFAOYSA-N 471.586 5.028 0 50 JKAA COc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 1018059 OZVNMWLARNWATG-UHFFFAOYSA-N 486.593 5.651 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(F)c(Cl)c4)cc3n2)cc1OC 1068038 KJSUCMASXHSVIZ-UHFFFAOYSA-N 494.832 5.477 0 50 JKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1 1148569 JNDVRGAQXNJTNN-UHFFFAOYSA-N 456.542 6.443 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(C(=O)Nc3cccc(C)c3)cc2)cc(OCC)c1OCC 1212190 ZYWKBIPWKCQVTC-UHFFFAOYSA-N 462.546 5.696 0 50 JKAA COC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 2082032 HJUAMIMHIVKDNZ-HXUWFJFHSA-N 461.627 6.456 0 50 JKAA O=C(N[C@@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 2688112 BFGYECYSXFPXHG-AWEZNQCLSA-N 457.966 5.608 0 50 JKAA Cc1nn(Cc2ccc(-c3n[nH]c(=S)n3[C@H](C)c3ccccc3)cc2)c(C)c1Br 2793100 CULJIEHYJAZLJF-OAHLLOKOSA-N 468.424 5.841 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2c(Cl)cc(Cl)cc2Cl)sc2c1CCCC2 3183300 PMMZBOSGBXCMDE-UHFFFAOYSA-N 462.782 5.781 0 50 JKAA COc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 3619292 BMVINCMRYUKIKO-ONUIUJJFSA-N 487.987 5.268 0 50 JKAA Cc1cccc(Cn2c(SCc3ccc(C(=O)NC4CCCCC4)cc3)nc3ccncc32)c1 8606372 DFORROSFVPPAEG-UHFFFAOYSA-N 470.642 6.143 0 50 JKAA Cc1ccc(Cn2cc(Br)c(NC(=S)Nc3ccccc3C(F)(F)F)n2)cc1 13329389 CBKBAGGRQPJDJL-UHFFFAOYSA-N 469.330 5.830 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(Br)cc1OC 15009902 RSRNQFSCLSCWGZ-NVMNQCDNSA-N 482.783 5.746 0 50 JKAA c1ccc(S[C@@H]([C@@H](Sc2ccccc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1 15771366 AIXMXMZBAGYTIW-WMPKNSHKSA-N 480.622 6.458 0 50 JKAA O=c1[nH]c(SC(c2ccccc2)c2ccccc2)nc(O)c1C(c1ccccc1)c1ccccc1 16309563 LNGFTRJOQGPOOH-UHFFFAOYSA-N 476.601 6.537 0 50 JKAA CCCCOc1ccc([C@](O)(c2ccccc2OC)[C@H](CN2CCOCC2)c2ccccc2)cc1 16474448 TVBIDQIRQRZGFA-DGPALRBDSA-N 475.629 5.226 0 50 JKAA Cc1ccc(S(=O)(=O)N2N=C(c3c(C)cc(C)cc3C)C[C@@H]2c2ccc(Br)cc2)cc1 16740121 ULQBKHDVRNBHSK-XMMPIXPASA-N 497.458 6.223 0 50 JKAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CCc4ccccc4C3)cc2)CC1 19823062 VUXKRTCEGSSCQA-UHFFFAOYSA-N 460.021 5.169 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21 20615424 WWZXUKDJIFXHOI-UHFFFAOYSA-N 457.477 5.836 0 50 JKAA Fc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1Br 25782749 TZIMDTRXTONFTM-IFMALSPDSA-N 457.730 6.484 0 50 JKAA CC(C)[C@H]1CC[C@H](C)/C(=C/c2ccc(/N=C/c3ccc(N4CCC(c5ccccc5)=N4)cc3)cc2)C1=O 32603786 KTGPUYWMMKMQBX-NSSFCZTLSA-N 489.663 7.706 0 50 JKAA O=C(O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1 43199517 BWXAZFCPGFKANL-UHFFFAOYSA-N 478.470 5.826 0 50 JKAA Cc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@H](NCCCC2=CCC=CC2)c2ccccc2)cc1 144167581 UCNVBFVQVVXMIT-LOYHVIPDSA-N 486.681 6.402 0 50 JKAA CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc1 226899939 ZQKZWPWZSLAQMV-JIMJEQGWSA-N 466.562 5.613 0 50 JKAA C[C@]1(c2ccc(Br)cc2)Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 227029391 RDVWDSMPBNYKJA-FYYLOGMGSA-N 453.767 6.519 0 50 JKAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 245327285 NVTAQODLHBKFID-WXFUMESZSA-N 497.378 5.833 0 50 JKAA O=C(CSc1ccccc1Cl)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 253392149 ZTKCGZQNKATUCD-KFDXKQPRSA-N 485.099 7.378 0 50 JKAA O=C(OCc1nnc(-c2ccccc2Br)o1)[C@H]1[C@@H](c2ccccc2)[C@H]2C=C[C@H]1C2 1875338688 HPROWOQLISUSLB-SNHGZMDHSA-N 451.320 5.148 0 50 JKAA COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(C(F)(F)F)cc3)nn2C)cc1Br 2332239278 CONNDQUFRXVAAQ-UHFFFAOYSA-N 496.327 5.192 0 50 JKAA Cc1ccccc1N(CC(=O)Nc1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1078229 MZOIWYIQLVMNHV-UHFFFAOYSA-N 491.012 6.149 0 50 JKAA CCc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 1158492 IVTNYPRGCGKCRT-UHFFFAOYSA-N 456.995 5.040 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2ccc(Cl)cc2)cc1 1168105 XUXUMICDFSYFFQ-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1 1173238 DVFWYZUKTDSGPY-UHFFFAOYSA-N 455.898 5.423 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Cl)c4)cc3n2)cc1Cl 1183435 NQYPOIUBIFADSC-UHFFFAOYSA-N 486.384 5.171 0 50 JKAA CC(C)c1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 1204312 LSBYJTAWRYCCLZ-UHFFFAOYSA-N 484.621 6.458 0 50 JKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)COc1ccc2ccccc2c1 2267342 QFPQINKOIQEBII-UHFFFAOYSA-N 479.648 7.029 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)OCCO5)cc3n2)s1 2792181 DVTWDFCCDYJAJB-UHFFFAOYSA-N 474.464 5.063 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2)cc1 2837845 DNCXUSJFSRLVRO-UHFFFAOYSA-N 484.503 5.693 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2cc(OC)c(Cl)cc2OC)sc(C)c1-c1ccccc1 2853412 NCIYTGFDOOEMNM-UHFFFAOYSA-N 491.034 6.380 0 50 JKAA O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)c1 6457312 BTJWQVSQAGXCRT-UHFFFAOYSA-N 492.966 6.133 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc3ncccc23)CC1 11870243 WEEQWVIVQGRKKK-HHHXNRCGSA-N 469.654 5.892 0 50 JKAA Cc1ccccc1C[C@@H](C1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1)N(C)C(=O)C1CCC1 12036730 RCDHKDGYHBBXBY-MHZLTWQESA-N 492.635 5.205 0 50 JKAA COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccco3)C(=O)C3CCCCC3)cc12 12100168 APYJRYLMNAZNCI-UHFFFAOYSA-N 477.605 5.554 0 50 JKAA O=C(Nc1ccnn1C1CCN(CC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 12111679 QOZHSHBIGMYZKE-UHFFFAOYSA-N 450.586 5.604 0 50 JKAA COc1cc(CN(Cc2ccncc2)C(=O)/C=C/c2cccs2)ccc1OC1Cc2ccccc2C1 12246934 DXASVHBOEYUVNH-PKNBQFBNSA-N 496.632 5.940 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2cc(F)ccc2F)CC1 12333048 HIQNYHKLBJBINT-MUUNZHRXSA-N 475.583 5.488 0 50 JKAA COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c(Br)cc1OC(C)=O 12379983 OSGOFLXJSHGENG-MBSDFSHPSA-N 499.386 5.687 0 50 JKAA CC(C)c1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 12382966 IDOCFWDRQQVJGN-GOSISDBHSA-N 462.036 5.508 0 50 JKAA O=C(Nc1nc2ccccc2n1CCN1CCCCC1)c1cccc(COCC(F)(F)C(F)F)c1 12649571 QOBQPYNEJDREMX-UHFFFAOYSA-N 492.517 5.192 0 50 JKAA COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@@H](c3ccccc3)C(=O)[C@@H]2c2ccccc2)cc1 12851107 VSSKKPICNJFIMN-CSBHBGLHSA-N 463.577 6.226 0 50 JKAA O=C(c1cccc(-c2cccc(F)c2)c1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 14985441 ZVIKNKFHFWSFPA-XMMPIXPASA-N 496.582 6.146 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C2CCCCC2)cc1OC 35227067 XRRHYOREFVAHKP-HYBUGGRVSA-N 461.389 6.461 0 50 JKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)C(c4ccccc4)c4ccccc4)cc3)C(=O)[C@@H]2C1 100969950 VHXCHNLKHPGYIW-UKDVSSAZSA-N 453.538 5.350 0 50 JKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3c(sc4ncn(Cc5ccccc5)c(=O)c34)C[C@@H]12 230108226 WIFRLFNPVPKUEU-UCTCLUAXSA-N 482.649 6.085 0 50 JKAA biogenic O=C(COc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1)c1ccc(-c2ccccc2)cc1 239305982 GGKIWEQWZIVAIU-QWQRAZBHSA-N 475.544 5.173 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 253498374 UVZUFUGNHDDLRQ-XGANHDBDSA-N 490.772 9.253 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(OC(C)=O)C1 257356421 HWGLLOQQLAABPK-GYTYCQKYSA-N 496.732 7.587 0 50 JKAA Cn1c(-c2ccc(Br)cc2)c([C@@H]2CCC(=O)N2Cc2ccccc2)c2ccccc21 334163281 NJNNTPQLDQPNNE-QHCPKHFHSA-N 459.387 6.472 0 50 JKAA COc1ccc([C@H]2[C@H](c3nc(-c4cccc(F)c4)no3)CCC(=O)N2c2ccc(OC)cc2)cc1 904536242 DZSZBWUXSCLTCK-NOZRDPDXSA-N 473.504 5.545 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)/C=C/c2ccccc2)cc1 1775975064 CWHUGSKJBSGUKM-QGOAFFKASA-N 465.597 6.294 0 50 JKAA COc1ccc(-c2ncc(C(=O)Nc3cccc(C(=O)Nc4ccc(Cl)cn4)c3)s2)cc1OC 1875352010 QAFCNNBPVFUOCP-UHFFFAOYSA-N 494.960 5.380 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccn4)nc4c(Cl)cccc34)c2C(N)=O)C1 1068373 DFLNUSAZLUJTRU-CYBMUJFWSA-N 476.989 5.488 0 50 JKAA COc1cc(NC(=O)c2cccc(OCc3ccccc3)c2)ccc1NC(=O)c1cc2ccccc2o1 1168130 HEBFIVGTIPCJKZ-UHFFFAOYSA-N 492.531 6.525 0 50 JKAA O=C(C[C@@H](c1ccccc1)[C@H](Cc1ccccc1)C(c1ccccc1)c1ccccc1)c1ccccc1 2173531 YJQROHNXUDPIIV-HEVIKAOCSA-N 480.651 8.734 0 50 JKAA Cc1ccc(C(C)C)c(OCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)c1 2290800 OIKUTLDIQNHFIC-UHFFFAOYSA-N 474.564 7.215 0 50 JKAA CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6nc(C)cc6C)o5)nc4c23)C1 2799612 ZDBSZSUJTVEOJG-QGZVFWFLSA-N 474.634 6.002 0 50 JKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(-c3ccccc3I)s2)cc1 2828163 WZHYGMTUSGUCDY-UHFFFAOYSA-N 478.359 5.751 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2cccc(Cl)c2Cl)cc1 2883410 DHWZDDYDLRZQLZ-UHFFFAOYSA-N 485.339 5.414 0 50 JKAA Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)COc3ccc(-c4ccccc4)cc3)cc2)c1 2887331 HVESCQBYACKBKZ-UHFFFAOYSA-N 451.522 6.207 0 50 JKAA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 2985726 XBUFGOLJKBJYES-BKUYFWCQSA-N 468.336 6.316 0 50 JKAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1 4123083 HHPNCKQHRZWRLD-UHFFFAOYSA-N 491.591 5.480 0 50 JKAA COc1ccc(C[C@@H](N)c2ccc(OC)c(OCc3ccccc3)c2)cc1OCc1ccccc1 4352920 QURUWWAPSACQDY-AREMUKBSSA-N 469.581 6.104 0 50 JKAA CCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 4934077 HDCRAXGDAFODLS-GTPODGLVSA-N 472.754 8.960 0 50 JKAA CCOC(=O)CN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O 6378712 XMFXNQKUXQTKPT-CIAFOILYSA-N 468.962 5.251 0 50 JKAA COc1cccc(CNc2ccc(N3CCOCC3)c(Cl)c2)c1OCc1ccccc1F 6459038 VECYILYLBHVVOS-UHFFFAOYSA-N 456.945 5.515 0 50 JKAA O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccccc2)cc1 6460658 JBLHHBKFIYMYOM-UHFFFAOYSA-N 452.916 7.434 0 50 JKAA Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 8673683 JPIDUBZSBXDAMQ-UHFFFAOYSA-N 459.596 5.538 0 50 JKAA O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 8735678 RHFMOOIGEUEFAI-VIZSFHNOSA-N 490.865 5.236 0 50 JKAA O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccco1 8829210 XQGHSLYQBZDYJO-HXUWFJFHSA-N 489.915 5.396 0 50 JKAA Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3Cc3cc(F)ccc3F)ccc2s1 12127858 OVMGGELTTBAGHM-KNQAVFIVSA-N 496.608 5.652 0 50 JKAA Fc1ccc(CN2CCC(c3nnc(SCc4cccnc4)n3Cc3ccccc3)CC2)cc1F 14982704 IEIJPSGWCNZOCI-UHFFFAOYSA-N 491.611 5.672 0 50 JKAA C[C@@H](CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Oc1cccc(CN(C)Cc2ccoc2)c1 15003177 ZXCZWJQAPOJWDM-FQEVSTJZSA-N 471.601 5.469 0 50 JKAA O=C(Nc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1Cl)c1ccco1 16425187 MMRPGLJJFXKCDN-UHFFFAOYSA-N 465.745 6.959 0 50 JKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 20533838 YZWSJGUCHLZFKU-UHFFFAOYSA-N 494.392 6.902 0 50 JKAA O[C@H](COc1ccc(-c2ccccc2)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 23473248 HQMHJHGQTPJNLZ-PMERELPUSA-N 478.636 5.501 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)[C@@H]2CCCCCN2C)C1 39543090 SFUFXCJTXALUCB-OZXSUGGESA-N 469.633 5.094 0 50 JKAA COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1 98183024 KPJDVVCDVBFRMU-AREMUKBSSA-N 468.576 5.493 0 50 JKAA in-vitro COc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 239439191 ZOBOYBARNZZRMT-XDKQXVIMSA-N 494.653 7.834 0 50 JKAA CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@H]([C@H](C)C(=O)OC)CC[C@H]1C 247818853 HGSNVZBVAOWESL-UUWRHBPSSA-N 479.661 6.301 0 50 JKAA Cc1nn(C(C)C)cc1-c1nc(-c2ccc(N(C)C)cc2F)nn1Cc1cc(F)cc(Cl)c1 1875347367 MLUUSBZCWSHNBN-UHFFFAOYSA-N 470.955 5.744 0 50 JKAA Cc1cc(-c2ccccc2OC2CCCCC2)cc(C(=O)N(C)Cc2cccc3ccccc23)c1C 2325900315 TVFFHKLHOCTAJJ-UHFFFAOYSA-N 477.648 8.107 0 50 JKAA Cc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C(=O)NCc4ccc(Cl)c(Cl)c4)c3N2)cc1 650953 UALCOCHCYPZBGP-RTBURBONSA-N 465.331 5.791 0 50 JKAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)c1 674200 YJYBXXLXBFTWKQ-MRXNPFEDSA-N 493.412 5.817 0 50 JKAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1 674280 PYMIRWYHQDYXNN-UHFFFAOYSA-N 458.539 5.415 0 50 JKAA COc1cc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c(OC)cc1Cl 995670 DEVWZWHIYAXNBU-UHFFFAOYSA-N 459.354 6.540 0 50 JKAA CCc1c(C)sc(NC(=S)Nc2cnn(Cc3c(F)cccc3Cl)c2)c1C(=O)OC 1118704 VGXXJFVBOZNWGA-UHFFFAOYSA-N 466.991 5.252 0 50 JKAA Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc2cc(Cl)ccc2o1 1123089 BMSWISWWRPSENW-UHFFFAOYSA-N 466.872 5.631 0 50 JKAA CN(c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1)S(=O)(=O)c1ccccc1 1206249 ZMJQHGNHOXSKEH-UHFFFAOYSA-N 458.539 5.556 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3Cl)nnc2-c2ccncc2)cc1 1474826 FZCNGLSWUYTTSL-UHFFFAOYSA-N 463.994 5.639 0 50 JKAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1777751 NWCFGGGTZNZSRA-CQSZACIVSA-N 468.806 5.819 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)NC(=S)NC3CCCCC3)c3ccccc3n2)c1 2783072 BAOPTLJGBBTLTF-UHFFFAOYSA-N 461.631 5.874 0 50 JKAA Cc1cc(C)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 2849211 FYNOQNDSXIKOSP-UHFFFAOYSA-N 464.631 5.367 0 50 JKAA COc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 2980736 HBPNNUOEYKWZMO-UHFFFAOYSA-N 493.412 5.453 0 50 JKAA O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1I 2982695 QAFGGILKXBJNKV-UHFFFAOYSA-N 485.561 5.378 0 50 JKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3)nc2c1 2998720 BGJANPRUTQIKAJ-UHFFFAOYSA-N 451.551 6.337 0 50 JKAA CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccncc4)nc4ccc(Cl)cc34)sc2c1 6427467 NUXMUMRBBNNPSX-UHFFFAOYSA-N 494.985 5.216 0 50 JKAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccn2)n2nc(SCc3ccccc3Cl)nc2N1 8591414 DYBIFRCIWICDEB-QFIPXVFZSA-N 489.004 5.546 0 50 JKAA CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCOc2ccc(OC)cc2)CC1=O 8606496 JVPSXKDAHQVUOS-HXUWFJFHSA-N 471.557 5.043 0 50 JKAA CC(C)COc1ccc(CN(Cc2ccncc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 11791417 CXQVWVSBPVTLAL-UHFFFAOYSA-N 494.535 5.406 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc(Cl)c2)CC1 11909850 GTVLWFNDNXBKSL-MUUNZHRXSA-N 474.048 5.863 0 50 JKAA CC1(C)C[C@H](C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)CCO1 11912737 XWKLNTVVKBXFGA-RUZDIDTESA-N 476.592 5.576 0 50 JKAA Cc1ccc(NC(=O)Cc2cccc3ccccc23)cc1NC(=O)Cc1cccc2ccccc12 14005688 GBEBWXIQTZKWEK-UHFFFAOYSA-N 458.561 6.664 0 50 JKAA COC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)ccc1Cl 16448617 CYEIXIYUKRULBB-UHFFFAOYSA-N 493.368 5.142 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)n1 18209973 VZZODCGNTWDMEL-NHCUHLMSSA-N 480.494 5.349 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1cc(OC)c(OC)c(OC)c1)CC2 19732516 HYQRWCLPYGXIEP-AREMUKBSSA-N 483.992 5.531 0 50 JKAA O[C@H](CN1CCOCC1)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 19800322 CBXVNVGAGQBJIV-AREMUKBSSA-N 462.593 5.822 0 50 JKAA C[C@H]1CCc2c(sc3[nH]c(=S)n(NC(=O)CSCc4ccc(F)cc4Cl)c(=O)c23)C1 20568549 GXIAFNLGJOQBFX-JTQLQIEISA-N 484.043 5.041 0 50 JKAA CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1 20572722 SYMJIPPVCLRTQE-KDURUIRLSA-N 459.681 5.505 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2cnc(-c3ccc4ccccc4c3)cc12 25580663 NDXMGERVXJXXBP-UHFFFAOYSA-N 496.566 7.229 0 50 JKAA COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@]23C)cc1 33732745 WMDGHRGBINJDMS-JCYRPKCISA-N 462.933 5.098 0 50 JKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C 253499175 CYXPZJSOSYXEMC-MUDWTVPXSA-N 455.683 5.942 0 50 JKAA biogenic CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCN5C[C@@H](C)C[C@H](C)C5)CC[C@]4(C)[C@@H]3CC[C@@]21C 253505766 LLKWFOGYGSHBRH-XHTVOHNLSA-N 497.764 6.680 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5OC([C@H]6C[C@H](C)CN6C(C)=O)=C(C)[C@H]5[C@@]4(C)CC[C@H]32)C1 257199113 SUEGNJCEKLWPFO-CVBJBIMNSA-N 495.704 6.037 0 50 JKAA Cc1cc2oc(=O)c3c(c2c2c1[C@H](c1cccc(OCc4cccnc4)c1)CC(=O)O2)CCC3 263586453 UPEPUEWPQBQHAM-QFIPXVFZSA-N 453.494 5.005 0 50 JKAA biogenic C[C@H](CCC(=O)Nc1cccnc1)[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 334162042 MSLLTPAWMJEVBY-ODRRBZFRSA-N 468.682 5.427 0 50 JKAA O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)Nc1ccc2nc(O)[nH]c2c1 756214503 QBMFBBJUBMCIBX-SSZFMOIBSA-N 494.507 5.082 0 50 JKAA CC(=O)[C@@H]1N2c3ccccc3C=C[C@H]2[C@H](C(=O)c2ccc(CC(C)C)cc2)[C@]12C(=O)Nc1ccccc12 1772492288 QRJCLNLFKPMBOQ-OVKDWURHSA-N 490.603 5.447 0 50 JKAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C3CC4(CCCCC4)C3)C[C@@H]21 1940197042 OGDHMXNECFAHQO-XZOQPEGZSA-N 476.617 5.136 0 50 JKAA O=C(Nc1sc([C@H]2C[C@@H]2c2ccccc2)nc1-c1ccc(F)cc1)c1cccc2ccccc12 2050025067 QWOIQVUEDPFWHL-RPBOFIJWSA-N 464.565 7.626 0 50 JKAA O=C(CCSCc1cc2c(cc1Br)OCCO2)Nc1ccccc1C(F)(F)F 2325853185 GUGSNXUVNSXERY-UHFFFAOYSA-N 476.314 5.501 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3cc(-c4ccc(C(F)(F)F)cc4)nn3C)cn2)cc1 2325876366 SMTXFOAIMDVRJK-UHFFFAOYSA-N 452.436 5.854 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3n2)s1 655542 MVDOWKZJPBANFV-UHFFFAOYSA-N 498.574 6.134 0 50 JKAA CN(C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)c1ccc(OC(F)(F)Cl)cc1 719819 TUHBERRUSPPTHR-UHFFFAOYSA-N 486.784 5.453 0 50 JKAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1 971311 PDFWXXBJWCNWEI-UHFFFAOYSA-N 463.537 5.301 0 50 JKAA CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 1066167 UDCAKZBFDOENBU-UHFFFAOYSA-N 461.008 5.732 0 50 JKAA Cc1cc2oc(C(=O)Nc3nc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)cs3)c(C)c2cc1C 1130895 SOKBYJMCFOWROW-UHFFFAOYSA-N 495.626 5.518 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccc(C)cc2)cc1 1170048 WEQJMSGWSLTEJL-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)ccc3o2)cc1 1173586 ADIQLLVECNZZPB-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(Br)cc2)cc1 1176975 WEVVFEWJEXLUDQ-UHFFFAOYSA-N 480.314 5.452 0 50 JKAA COc1cc([C@@H]2CC(=O)n3nc(-c4ccc(Cl)c(Cl)c4)nc3S2)cc(OC)c1OC 1454345 QQDIKQOHAVOVQP-INIZCTEOSA-N 466.346 5.155 0 50 JKAA O=C(CSc1ncnc2scc(-c3ccc(Br)cc3)c12)NCc1ccccc1 1911898 AOOHWSWNDUJYTG-UHFFFAOYSA-N 470.417 5.529 0 50 JKAA CCc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1 2506998 JXPJONCDKMSJMG-UHFFFAOYSA-N 494.418 5.385 0 50 JKAA Brc1ccc(CSc2nnc3n(CCOc4ccccc4)c4ccccc4n23)cc1 2858457 KCUMYBDZDZQKDV-UHFFFAOYSA-N 479.403 5.818 0 50 JKAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 2861350 OEMRVOFQUZCPTG-UHFFFAOYSA-N 455.366 6.642 0 50 JKAA COC(=O)c1ccsc1NC(=O)c1cc(-c2ccc(C)o2)nc2ccc(Br)cc12 2867845 PMAVHAIMQPUCNY-UHFFFAOYSA-N 471.332 5.666 0 50 JKAA CCOC(=O)c1c(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)sc2c1CCCC2 2972272 JGTDEELIATVZHC-NRFANRHFSA-N 476.598 5.304 0 50 JKAA CCCCCc1ccc(OCCCC[n+]2ccc3c(c2)ncn3Cc2ccccc2)c(CCCCC)c1 4552135 AIMJUEOSJLWMGQ-UHFFFAOYSA-N 498.735 7.697 0 50 JKAA C[C@@H](OC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)C(=O)c1ccccc1 8450249 WZVCZSPMUNKHJY-OAHLLOKOSA-N 452.304 5.130 0 50 JKAA Cc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(Cc1cccc3cccnc13)C2 12211784 FYEGXGHGWQNFEF-HSZRJFAPSA-N 480.608 6.020 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)Cc3ccccc3F)cnc2n1CC(C)C 14747013 WIHMTRVUMGYJSJ-KRWDZBQOSA-N 492.551 5.506 0 50 JKAA C[C@H](Cc1cncs1)NC1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1 14969639 UYQYOZCJYSUWGZ-GOSISDBHSA-N 469.054 5.167 0 50 JKAA C[C@H]1CN(C(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CC[C@@H](C(C)(C)C)C3)C[C@@H](C)O1 15822781 RXFOSENFAIOFRV-SOLBZPMBSA-N 472.626 5.540 0 50 JKAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4c(C)cc(C)cc4Cl)cc3)CC2)cc1 16293657 PVJZMSREQBDJBN-UHFFFAOYSA-N 492.019 5.245 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3cn(CC)nc3C(=O)NC3CCCC3)c3ccccc3n2)cc1 20212840 GQFUWGVHJCIJHT-UHFFFAOYSA-N 481.600 5.605 0 50 JKAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)F)c12 20616365 SGXWSPNKHDSUPF-UHFFFAOYSA-N 452.719 7.353 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(Cl)c(Cl)c1)O2 25576357 RDVOSQKPCIZGAP-IRLDBZIGSA-N 464.179 7.543 0 50 JKAA CN(Cc1ccccc1)Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]1 55283440 OHMLYCWPMJRLGH-SANMLTNESA-N 471.988 5.180 0 50 JKAA CSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C=C(c1ccc(Br)cc1)N2 100701057 JBTADPFNARNLAA-MRXNPFEDSA-N 478.213 5.581 0 50 JKAA CCOc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=Nc3ccccc3S2)cc1 101766629 ULVMHXOPLCCPPB-HSZRJFAPSA-N 491.613 5.504 0 50 JKAA C/C(=C\C=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 118925929 WIDIORLKUZCAMX-PHEUFEATSA-N 492.747 9.005 0 50 JKAA CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]([C@]4(C)CO4)CC[C@]3(CO)CC[C@]21C 253527857 KXGFUIREGRQGHZ-NKKBWXEBSA-N 458.727 6.210 0 50 JKAA BrC1(Br)[C@H]2CC34C[C@H]5[C@@H](CC3(C[C@H]21)C4)C5(Br)Br 254490334 ITMYIVSHJWDBNE-GYKAEABKSA-N 489.871 5.415 0 50 JKAA O=C(O)C1(CCCCC2(C(=O)O)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21 390822654 FVDJDOGYMMOIOF-UHFFFAOYSA-N 474.556 6.649 0 50 JKAA Cc1c(Cl)nc(C2CC2)nc1N1CC[C@]2(CCCN(C(=O)C3CCC(C4CC4)CC3)C2)C1 1875338127 ODKOSRKOTRLIKW-YBFPRZSNSA-N 457.062 5.351 0 50 JKAA O=C([C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1)N1Cc2ccccc2[C@@H](c2cccs2)C1 1875347844 XWUSNTITPHLLND-FCHUYYIVSA-N 485.436 5.834 0 50 JKAA COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccc2)c2ccc(C(C)(C)C)cc2)c1 1875362395 COGDZIHGTVSBDY-LJAQVGFWSA-N 498.667 6.830 0 50 JKAA O=C(NC[C@@H]1OCCc2ccccc21)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 658293 XMMOMKDAOSDULG-NDEPHWFRSA-N 476.576 5.501 0 50 JKAA COc1ccccc1C(=O)Nc1ccc2oc(-c3cccc(I)c3)nc2c1 678778 GZZLRJIPKJFECX-UHFFFAOYSA-N 470.266 5.360 0 50 JKAA CCCn1c(SCC(=O)Nc2c(C)cc(Br)cc2CC)nnc1-c1ccncc1 1127119 WSQVQJDVONWPQW-UHFFFAOYSA-N 474.428 5.114 0 50 JKAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)c(C)c1 1148734 ZCOIJKHMWUJYJO-UHFFFAOYSA-N 499.441 5.520 0 50 JKAA Cc1cc(=O)oc2cc(NC(=O)CSc3nccc(-c4ccc(Br)cc4)n3)ccc12 2805563 PFTNSALEFQEWHX-UHFFFAOYSA-N 482.359 5.052 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1OC 2821658 UBDUHXUNCYPIDA-UHFFFAOYSA-N 498.830 5.367 0 50 JKAA CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3cccc4cccnc34)cc12 2855474 WXDXZIFVVALJNM-UHFFFAOYSA-N 498.560 5.836 0 50 JKAA O=c1oc(-c2cccc(F)c2)nc2ccc(-c3ccc4nc(-c5cccc(F)c5)oc(=O)c4c3)cc12 2935991 WLJKEIKYRHEGCG-UHFFFAOYSA-N 480.426 5.969 0 50 JKAA O=C1CS[C@H](c2ccc(OCc3ccccc3)cc2)c2c(O)nn(C3CCCCCC3)c2N1 3017838 NFIHIMABMORZEP-XMMPIXPASA-N 463.603 5.838 0 50 JKAA COc1ccc([C@H](Nc2ccc(Br)cc2)P(=O)(OC(C)C)OC(C)C)cc1 3082256 JHCPZHWRNYYBGJ-HXUWFJFHSA-N 456.317 6.612 0 50 JKAA O=C(c1ccc(Cl)cc1Cl)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1 3139128 RQTGQDIJVBESLZ-HSZRJFAPSA-N 455.772 6.916 0 50 JKAA biogenic CC(C)(C)OC(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 4534296 JDTOWOURWBDELG-HSZRJFAPSA-N 463.599 5.690 0 50 JKAA biogenic,in-vitro CN(CCc1nc2cc(Cl)ccc2[nH]1)C(=O)CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1 11784904 YOIHUSBZFONAMM-NDEPHWFRSA-N 489.019 5.042 0 50 JKAA O=C(c1ccccn1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccsc2)C1 11998753 ISBBJNUCEMJCFD-UHFFFAOYSA-N 476.985 6.077 0 50 JKAA Cc1ccc(C(=O)N(Cc2ccc(OCc3ccc4c(c3)OCO4)cc2)C[C@H]2CCCO2)s1 12327528 MAKROHYLONLICW-JOCHJYFZSA-N 465.571 5.186 0 50 JKAA O=C1S[C@@H](Cc2ccc(O)cc2)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 12366833 GNWRWOJMBZGNPL-SANMLTNESA-N 465.574 5.991 0 50 JKAA S=C(Nc1cc(Cl)ccc1Cl)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl 13329399 AXYJBUPVGZJIHH-UHFFFAOYSA-N 480.635 7.007 0 50 JKAA Cc1nc([C@@H](C)NC2CCN(c3ccc(NC(=O)Cc4cccc(F)c4)cc3)CC2)cs1 14993329 CYNGRUGHBLIXCC-QGZVFWFLSA-N 452.599 5.091 0 50 JKAA C[C@H](c1cc(-c2ccccc2)[nH]n1)N(C)Cc1cc2ccc(Cl)cc2n(Cc2ccccn2)c1=O 14997549 KAVWWPGIQQWUIO-LJQANCHMSA-N 484.003 5.681 0 50 JKAA Nc1nc(SCc2ccc(Cl)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3 19792532 ALOSHRNXADIXDN-UHFFFAOYSA-N 453.036 5.778 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccc(Cc3ccncc3)cc2)sc2c1CCCCC2 20220670 IZSNLMRYCDOSEJ-UHFFFAOYSA-N 451.617 5.598 0 50 JKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)Nc2ccccc2)C1 20563070 KPQMJAFLLPQIPL-INIZCTEOSA-N 450.608 5.527 0 50 JKAA O=c1/c(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)sc2nc3ccccc3n12 22079011 RKLMMCWQNPWEJA-MTJSOVHGSA-N 453.350 5.343 0 50 JKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2c[nH]nc2-c2ccccc2)C3)cc1OC 55227685 LLHGDCJOBDZVEI-UHFFFAOYSA-N 471.557 5.164 0 50 JKAA Cc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccsc3)=NN2C(=O)CCC(=O)O)c1 170615368 RUKCMZQTTMAJBL-DEOSSOPVSA-N 484.581 5.452 0 50 JKAA O=C(c1ccccc1Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1)N1CCCCC1 225515157 JBNYSLHMTXKQQA-UHFFFAOYSA-N 487.401 6.429 0 50 JKAA CCOc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 245245875 WVARTFHSVGTSMN-UMFSSWHCSA-N 494.016 5.538 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cccc(OC)c4)Oc4ccc(Br)cc4[C@H]3C2)cc1 245313096 ZXTABNPTQOUGEP-VWNXMTODSA-N 465.347 5.709 0 50 JKAA COc1cccc(C2=NN3[C@H](c4ccc(F)c(Br)c4)Oc4ccccc4[C@H]3C2)c1 248251907 PXCIIVRKPQMGEJ-GGAORHGYSA-N 453.311 5.839 0 50 JKAA C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4CCC[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C 252431032 YTKFJFURRMATBD-QAHSWXILSA-N 494.763 9.084 0 50 JKAA O=C1C[C@H](c2cc3ccccc3nc2O)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253623675 FMCAAZWYLLYYCW-MRXNPFEDSA-N 485.879 5.514 0 50 JKAA biogenic CCCCn1c2nc3ccccc3[nH]c-2c(S(=O)(=O)c2ccc(C)cc2)c1=NC(=O)c1ccccc1 334158314 GBWXGXQAVHIAFX-UHFFFAOYSA-N 498.608 5.152 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3cc(F)c(F)c(F)c3)C2=C1O 888090797 VIJSMIOWESWLLG-OAQYLSRUSA-N 453.464 5.564 0 50 JKAA CCCc1ccc(C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@@H](C(C)=O)[C@@]23C(=O)Nc2ccccc23)cc1 1772492416 HTZIBWXNOYISAH-ZIBRNBCZSA-N 476.576 5.201 0 50 JKAA O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc(-c2ccc(Br)cc2)on1 1775964896 KNECTJCCSRKXKH-UHFFFAOYSA-N 499.368 5.887 0 50 JKAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3c[nH]c4ccc(Br)cc34)nc2-c2ccccc2)o1 1848443089 VBDGRPHPNYKKME-UHFFFAOYSA-N 462.303 5.622 0 50 JKAA COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1ccc(C)cc1)N1N=CNC1=N2 632260 BSCKHZHXHJBJQL-DQEYMECFSA-N 456.933 5.461 0 50 JKAA Cc1ccc(NC(=O)Nc2ccc(C)c(NC(=O)Nc3ccc(C)c(Cl)c3)c2)cc1Cl 641402 XNXDIBDLNPCUHU-UHFFFAOYSA-N 457.361 7.207 0 50 JKAA CCOc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2Cl)cc1 664060 CUDGSDSJBSZFNQ-UHFFFAOYSA-N 481.803 5.121 0 50 JKAA O=C(Nc1cccc2ccccc12)c1cnn2c1N[C@@H](c1ccc3c(c1)OCO3)C[C@@H]2C(F)(F)F 865293 LCRMRMREUAMRKY-DENIHFKCSA-N 480.446 5.678 0 50 JKAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1c(F)cccc1F 1136884 OTNKVZNYGAOENU-UHFFFAOYSA-N 485.339 5.101 0 50 JKAA CCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccc(Cl)cc32)cc1 1163727 QTHWOBDBHVNVEQ-RUZDIDTESA-N 454.353 5.563 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc(Br)cc1 1185802 KXLRFUYHITXKNP-UHFFFAOYSA-N 470.323 5.523 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(I)cc3)nc2c1)c1ccccc1 2054082 CMGMURNHWMPCMK-UHFFFAOYSA-N 499.333 5.226 0 50 JKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nc(C)cc(C)n1 2290500 ZXGWGJVPBXVDFA-UHFFFAOYSA-N 459.687 6.295 0 50 JKAA CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)ccc1OCc1ccccc1 2746557 VXHXMEXSBNGPSN-RUZDIDTESA-N 486.597 6.131 0 50 JKAA O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccc(OC(=O)c2ccccc2)cc1 2751353 HMIYNJMMJOBHLE-UHFFFAOYSA-N 465.505 5.373 0 50 JKAA CCOc1ccc(-c2nc(N(C(=O)Cc3ccccc3)c3cccc(OC)c3)sc2C)cc1 2838866 MFVFUSOIGRBIHA-UHFFFAOYSA-N 458.583 6.433 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(Cc3cccc(C(F)(F)F)c3)n2-c2ccccc2)c1 2862607 YVFVLGIDWCZSRE-UHFFFAOYSA-N 482.531 5.916 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(I)cc1Cl 2879914 FCGWQMVELFGFOP-UHFFFAOYSA-N 456.494 5.512 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)c1 2983555 MLXSSKAXZLNWLS-UHFFFAOYSA-N 471.966 5.491 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)cc1 2985852 KWXGUVKLTXQRKU-AWEZNQCLSA-N 482.319 5.531 0 50 JKAA CCOc1cc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4)nc3c2)cc(OCC)c1OCC 2996500 JTLCUODVQFTNMO-UHFFFAOYSA-N 480.948 6.597 0 50 JKAA CC(C)CC(=O)N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 3123314 GUROZOKUUQRPDO-GFCCVEGCSA-N 451.634 5.138 0 50 JKAA O=C(NCCC1=CCCCC1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O 8654511 GMZPNOBJMFHFLB-PGUFJCEWSA-N 484.621 5.634 0 50 JKAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)c1cccc(F)c1 11913499 YPYOMNWIVQURED-UHFFFAOYSA-N 486.543 5.757 0 50 JKAA COc1cc(CN(C[C@H]2CCCO2)C(=O)C2CCCCC2)ccc1OC1Cc2ccccc2C1 12001099 SWUYIGFMZUZEIR-RUZDIDTESA-N 463.618 5.329 0 50 JKAA COc1ccc(C(=O)N2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)cc1 12150965 JOZLOCPIAYUDST-UHFFFAOYSA-N 473.504 5.057 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2cccc(Cl)c2)CC1 12161063 GMMBAKSNUGIMMX-HSZRJFAPSA-N 485.024 5.776 0 50 JKAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3cc(Cl)ccc3C)cc2)cc1 13936393 SCMCYNHQJUECIO-UHFFFAOYSA-N 461.996 5.267 0 50 JKAA CCCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1csc2c1CC[C@H](C)C2 14056656 OGHGIOVOYHUZIC-INIZCTEOSA-N 470.664 5.671 0 50 JKAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(Cc3ccccc3)CC3CC3)c21 14972631 LTMQOHVEHWBLEU-UHFFFAOYSA-N 488.632 5.254 0 50 JKAA Cc1ccc(-c2cc3c(c(OCCc4scnc4C)c2)OCCN(C(=O)C2CC2)C3)s1 14984635 JENVMNINMDFWNF-UHFFFAOYSA-N 454.617 5.241 0 50 JKAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N(C3CCCCC3)C3CCCCC3)cc2)cc1 16447560 HCYFIHNQWHCGPD-UHFFFAOYSA-N 453.648 6.077 0 50 JKAA Brc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 17265462 LVKZOTJPFAJHLM-PXNSSMCTSA-N 490.220 6.515 0 50 JKAA CC(C)C(=O)SCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC12CC3CC(CC(C3)C1)C2 28865202 DQZMLPMCOMRJOR-MOVGKWKRSA-N 480.715 5.441 0 50 JKAA in-vitro COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1OC(=O)c1ccccc1 32671044 JKGHNLZULDHXOT-STZFKDTASA-N 496.009 5.969 0 50 JKAA Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1 43207236 ZJXIUGNEAIHSBI-IBGZPJMESA-N 477.561 5.429 0 50 JKAA in-man CN1CC[C@H](OC(=O)C(c2ccccc2)c2ccccc2)C(c2ccccc2)(c2ccccc2)C1 96028149 OTWUBKBEXROCOU-LJAQVGFWSA-N 461.605 6.052 0 50 JKAA O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239254598 YLVSCTKXHHFUEK-ZGOLSMSQSA-N 491.543 5.042 0 50 JKAA COc1ccccc1[C@H]1CC(=O)Oc2cc3c(c(OC)c21)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3 254833918 MXWBUYXEGQEVJQ-PGRDOPGGSA-N 492.568 5.627 0 50 JKAA biogenic C[C@H](NC(=O)c1cc2c(Br)ccc(Cl)c2[nH]1)[C@H](O)c1ccc(Br)cc1 2325851233 SQHROMKATQJIKE-XYZCENFISA-N 486.591 5.198 0 50 JKAA Cc1ccccc1Cn1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)cn1 884566 FHQBFFIBVPGUAV-RBBKRZOGSA-N 480.494 5.349 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccncc2)cc1 907651 KKSGRDFDUMTBIA-UHFFFAOYSA-N 469.492 5.387 0 50 JKAA O=C(COc1ccc2ccccc2c1Br)Nc1ccccc1C(=O)N1CCCCC1 1124695 XBFOUPWHKMFIIB-UHFFFAOYSA-N 467.363 5.246 0 50 JKAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccc(Cl)cc3)cc2)cc1 1137624 YQBKWJBPAKEXJT-OAHLLOKOSA-N 477.007 5.269 0 50 JKAA CC1(C)C(=O)[C@@](C)(CC(=O)c2ccc(Br)cc2)C(=O)O[C@@H]1c1ccc(Cl)cc1 1140115 ZKWDOXDHFOHMPP-XMSQKQJNSA-N 463.755 5.575 0 50 JKAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2cccc(C)c2)cc1 1141321 QPILEQYOFRATPH-GOSISDBHSA-N 459.571 5.212 0 50 JKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl 1144429 WBMPQDVHKHZMTC-UHFFFAOYSA-N 462.720 6.176 0 50 JKAA O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccc2c(c1)OCCO2 1186262 IQYZDOFQJJWARK-UHFFFAOYSA-N 451.276 5.281 0 50 JKAA CCc1cccc(CC)c1NC(=O)Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O 1911946 REALIJLKZOPAIF-UHFFFAOYSA-N 496.430 5.651 0 50 JKAA CC(C)(c1ccc(O)cc1)c1ccc(OCc2cccc(COc3ccc(C(=N)N)cc3)c2)cc1 2003436 MBLJFKQACMILLC-UHFFFAOYSA-N 466.581 6.160 0 50 JKAA in-vitro O=C1c2ccccc2N[C@@H](c2ccc(Br)cc2)N1c1ccc(Br)cc1 2187917 AFMKAQABIZXZEF-LJQANCHMSA-N 458.153 5.983 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccccc4-c4ccccc4C(=O)O)cc3)sc2c1 2361492 QGISGNOEIGJIQK-UHFFFAOYSA-N 464.546 6.889 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3C[C@H](C)O[C@H](C)C3)c3cc(Br)ccc3n2)cc1 2774071 PLIAECSWZIRPEY-IYBDPMFKSA-N 469.379 5.312 0 50 JKAA CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 2789237 VWIYZMYJTYKXKI-HXUWFJFHSA-N 485.433 5.354 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1cccnc1 2836594 SOXSTRIEODURMP-UHFFFAOYSA-N 486.626 5.676 0 50 JKAA CCCC(=O)N(c1cccc(Br)c1)c1nc(-c2ccc(OCC)cc2)c(C)s1 2839042 CBYUQWWRTOVODZ-UHFFFAOYSA-N 459.409 6.745 0 50 JKAA Cc1c(C(c2ccc(Cl)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4010328 AHLSOESUETYWBK-UHFFFAOYSA-N 499.014 5.116 0 50 JKAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC[C@@H]4c4cccnc4)cc3n2)c1 6427150 CEQJRRFMKGTGDD-OAQYLSRUSA-N 481.478 5.186 0 50 JKAA CCN(CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccc(Br)cc2)nc2ccc(OC)cc12 8838188 NRGZLMUAJBBJHU-KZIRBZLESA-N 497.481 6.494 0 50 JKAA O=C(c1ccco1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 11841538 YEBFJXZELXZNMN-JOCHJYFZSA-N 467.949 5.583 0 50 JKAA Cc1cc(CN2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)cc(C)c1O 12035398 HYGLDJXVLSLLPB-RUZDIDTESA-N 482.571 5.476 0 50 JKAA O=C1c2cccc(N3CCN(C[C@H]4CC=CCC4)CC3)c2C(=O)N1Cc1nc(-c2ccccc2)cs1 12135384 NMYURDAVPHIMBY-NRFANRHFSA-N 498.652 5.085 0 50 JKAA CCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2nc1-c1cccc(C)c1 12191414 ZWYJMKYUUSGTFD-UHFFFAOYSA-N 452.554 6.186 0 50 JKAA COc1cc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C2CCCC2)cc(OC)c1OC 14959329 KNMAWYIRMIQQRS-UHFFFAOYSA-N 495.641 5.980 0 50 JKAA COCCCN(Cc1cc2ccc(SC)cc2nc1-c1cccc(C)c1)C(=O)c1csc(C)n1 14991902 KBRBREGIFIJKNN-UHFFFAOYSA-N 491.682 6.376 0 50 JKAA Cc1c(Cl)cccc1S(=O)(=O)NC[C@@H](C)Oc1cccc(CN(C)Cc2ccsc2)c1 15069591 YJTMRSDFOIGPDW-QGZVFWFLSA-N 479.067 5.088 0 50 JKAA Cc1cc(C)n(CCCN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)n1 15075617 LJBSNORTWPGJIY-UHFFFAOYSA-N 451.014 5.561 0 50 JKAA CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1c(Cl)cccc1Cl 15821335 HMJCLQRAZGMQDC-QRVIBDJDSA-N 497.403 5.741 0 50 JKAA c1ccc(CC2CCN(c3nc(-c4ccccc4)nc4sc(-c5ccccc5)cc34)CC2)cc1 15912089 WTIICOPWKMFLIR-UHFFFAOYSA-N 461.634 7.484 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc2c(c1)OCCO2 16399426 GSUBDHWZNLJZKN-UHFFFAOYSA-N 465.918 5.046 0 50 JKAA COc1ccccc1C(=O)c1sc(C[C@H](C)n2cc(Cl)cn2)nc1-c1ccccc1OC 20605984 XYIFKHIDHMACLU-HNNXBMFYSA-N 467.978 5.712 0 50 JKAA CCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(O)c2ccccc21 100331720 MYJRRJBPKHRPCG-UHFFFAOYSA-N 498.402 5.646 0 50 JKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCC(C)(C)N5[O] 118915376 ODDFHESUNMAHDN-JFNBDXJGSA-N 472.778 8.260 0 50 JKAA Clc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccc(Cl)cc4[C@H]3C2)cc1 245241877 SGHXTAOJUFVMPN-IRLDBZIGSA-N 464.179 7.543 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]5C(c6ccccc6)=NO[C@]5(C(C)=O)[C@@]4(C)CC[C@H]32)C1 257358771 WHYUBUGJFOSDJH-KLEOIJHFSA-N 475.629 5.869 0 50 JKAA O=C1C[C@@H](c2cccc(OC(F)F)c2)c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263587005 AZYNZWYCFAQOED-KRWDZBQOSA-N 452.384 5.642 0 50 JKAA COc1cc(CN(C)Cc2nnc(SCc3ccccc3C)n2-c2cccc(Cl)c2)ccc1O 299783395 YWZRXCIGSAKEAL-UHFFFAOYSA-N 495.048 5.868 0 50 JKAA CCOc1ccc([C@H]2C[C@@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 1775965245 XXXLBLFLAZWHFT-SXOMAYOGSA-N 467.569 5.367 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc3cc(C)c(C)cc3c2CC)cc1 2050024936 JCDCKXZQXPWODM-UHFFFAOYSA-N 493.607 6.793 0 50 JKAA O[C@H](CN1CCCCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 820890 VSRSHNKHEIZDAQ-MRXNPFEDSA-N 466.217 5.166 0 50 JKAA Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c1 1126180 VFTRETSMVXAQMY-UHFFFAOYSA-N 453.567 5.456 0 50 JKAA O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Cl)c(Br)c1 1131479 BXEVEAZMFPNNCB-UHFFFAOYSA-N 459.152 5.537 0 50 JKAA CC[C@H](C)Oc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 1166283 WHJVCYKOLHKTPR-DKNZLLBESA-N 488.993 5.509 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C 1174588 JPBYRMUCCOLYTQ-UHFFFAOYSA-N 450.951 5.327 0 50 JKAA O=C(Nc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1175268 XETHHWASTKIFPH-HXUWFJFHSA-N 473.743 5.493 0 50 JKAA O[C@H](Cn1nnc2ccccc21)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2083401 MQPBFRXXDBKAQE-SANMLTNESA-N 494.598 6.934 0 50 JKAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)o2)c1 2877004 MKDBKDLRTHXXLW-UHFFFAOYSA-N 466.588 5.428 0 50 JKAA COc1ccc(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1COc1ccccc1Cl 8455123 DLGWZJMXQIQLDM-UHFFFAOYSA-N 492.019 6.302 0 50 JKAA CCOc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccccc4)nc3C)nn2)cc1 8589314 RBAPQSXEFANFOI-UHFFFAOYSA-N 462.600 5.705 0 50 JKAA O=C(NCCc1ccccc1)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2)CC1 8602085 QUHXXBBGIXNWJA-UHFFFAOYSA-N 451.614 5.261 0 50 JKAA O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1 11785174 RIDQBQNQZDEOGS-UHFFFAOYSA-N 476.584 5.084 0 50 JKAA CCOc1ccccc1CN1CCC([C@H](Cc2ccccc2)N(CC)C(=O)C2CCOCC2)CC1 11840658 LRCCMMIXRMTCED-NDEPHWFRSA-N 478.677 5.184 0 50 JKAA COc1ccc(C(=O)Nc2ccc(N3CCC(N[C@H](C)c4nc5ccccc5[nH]4)CC3)cc2)cc1 11964971 ZCUPUOMAWCATLQ-LJQANCHMSA-N 469.589 5.143 0 50 JKAA COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OCc4ccccc4Cl)cc2)CC(=O)O3)cc1 12370977 GOTFJIGNDMKADB-NRFANRHFSA-N 460.917 5.759 0 50 JKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccc4ccccc4c3)CC2)c1 12595803 BRUSAYAWTRPTEN-UHFFFAOYSA-N 450.582 6.366 0 50 JKAA COc1cccc(CNC2CCN(c3ccc(NC(=O)c4ccc(C)cc4C)cc3)CC2)c1OC 14975072 QYZPDZIKZPIIBG-UHFFFAOYSA-N 473.617 5.332 0 50 JKAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(NCCc3c[nH]c4ccccc34)CC2)cc1 14999958 PIGGKQIHTBOXQB-UHFFFAOYSA-N 466.629 5.540 0 50 JKAA Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccccc1 15768747 QRDVNSRXJKPWCG-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA Cc1cc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C[C@H]2CCCO2)cs1 20352949 CQUVXJDPLHJIFY-GOSISDBHSA-N 497.671 5.348 0 50 JKAA CC(C)(C)OC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 34312398 RCARMBIYAHBUHR-UQECUQMJSA-N 477.576 5.775 0 50 JKAA in-vitro CCc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@]32C(=O)Nc3ccc(Br)cc32)cc1 34887878 FEJNSJXHNWVPSF-RCZVLFRGSA-N 474.358 5.360 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1C 100451176 WKJNHEHSYQCKHN-XCBLRWGCSA-N 461.561 5.629 0 50 JKAA CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)[C@@H]2CC[C@H]3C[C@H](O)CC[C@@]3(C)[C@@H]21 257349525 OSJOXBNMNHOGQO-SQQFQZSXSA-N 460.743 7.256 0 50 JKAA CCCC[C@H]1CC[C@H](c2ccc(OC(=O)[C@H]3CC[C@H](C4CCC(CCC)CC4)CC3)cc2)CC1 261300769 LCOGJPXBBIRCAF-VXXGFHLZSA-N 466.750 9.469 0 50 JKAA in-vitro CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3cc4cccc5c4n(c3=O)CC5)C2=C1O 888090243 NDPZLXXJTKBZIW-VWLOTQADSA-N 492.579 5.018 0 50 JKAA COc1cc(-c2nnc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)s2)ccc1OCc1ccccc1F 1857798848 DCNGCDKFOGSNAS-UXHICEINSA-N 475.545 5.674 0 50 JKAA Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc(OCc3ccccc3F)cc2)c1 1875338020 MBEJEDAXKPBRLC-UHFFFAOYSA-N 490.962 6.522 0 50 JKAA CSc1ccc(-c2nc([C@@H]3CCCC[C@@H]3C(=O)N3CCCC3)n([C@@H]3CCOC(C)(C)C3)n2)cc1 1875349399 VYFPCKWYHXPYPM-MZYLBHOOSA-N 482.694 5.693 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CSCC(=O)Nc3ccccc3)c12 622057 MHVHZKJQOOJSQV-UHFFFAOYSA-N 461.539 5.854 0 50 JKAA O=C(c1ccccc1)c1cc(C(=O)c2cccs2)n2c3ccccc3n(Cc3ccccc3)c12 632541 QIUVOQGADSPBJU-UHFFFAOYSA-N 460.558 6.466 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C(=O)N2CCCCC2)c1C 709988 MMMWFZXKTPAZKG-UHFFFAOYSA-N 499.416 5.184 0 50 JKAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 1148005 QJHXBMRYICYAEX-UHFFFAOYSA-N 456.358 5.367 0 50 JKAA O=C(N[C@@H]1CCCc2ccccc21)c1cc(-c2cccc(Br)c2)nc2ccccc12 2090338 KNPLLMZQSWPMLT-HSZRJFAPSA-N 457.371 6.472 0 50 JKAA COC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C)cc3s2)cc1 2120832 CGIYFCCNZOKXGE-UHFFFAOYSA-N 491.594 5.374 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 2252769 ZQHMZEBDMQHDNR-NHCUHLMSSA-N 453.354 5.859 0 50 JKAA Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)oc2ccccc12 2315771 KBWVKMLUACBKBZ-UHFFFAOYSA-N 461.930 6.330 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)sc2c1CCC2 2736706 LRXHHNTYLOFXST-UHFFFAOYSA-N 476.985 6.534 0 50 JKAA CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc2ccccc12 2839811 PRZRIQZIVUBSEG-UHFFFAOYSA-N 479.605 6.141 0 50 JKAA O=C(NCc1ccccc1)c1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1 2839875 RITSUHXGJOAEHP-UHFFFAOYSA-N 452.579 6.161 0 50 JKAA CCc1nn(-c2ccccc2)c2nc(-c3c(Cl)cccc3Cl)c3cc(OC)c(OC)cc3c12 2878778 PNBDRUHAPTUXQS-UHFFFAOYSA-N 478.379 7.127 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 2979714 OXRSLLJYYUKCEZ-UHFFFAOYSA-N 487.021 5.614 0 50 JKAA CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(OC)cc2)CC1=O 8606497 JVPSXKDAHQVUOS-FQEVSTJZSA-N 471.557 5.043 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 8868889 AFAWSQCTTWPPHC-UHFFFAOYSA-N 476.980 5.692 0 50 JKAA Cc1cc(C)c2c(N)c(C3=Nc4ccccc4C(c4ccccc4)(c4ccccc4)O3)sc2n1 8892102 ZXIVARSSFVLCBG-UHFFFAOYSA-N 461.590 6.896 0 50 JKAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)[C@@H](C)c3cccs3)c21 11786593 VQROYMAZMVFFBN-KRWDZBQOSA-N 468.623 5.096 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)Cc2ccon2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1)C2 12079049 ZEYKCNKAVPPYHN-QHCPKHFHSA-N 492.000 5.449 0 50 JKAA Cc1c(CN2CCOc3c(O)cc(-c4cccc5c4Oc4ccccc4S5)cc3C2)cnn1C 14988730 JKHHIZNCUKRWEE-UHFFFAOYSA-N 471.582 5.753 0 50 JKAA Cc1ccc(NC(C)(C)c2nnnn2[C@H](/C=C\c2ccc(Cl)cc2Cl)C(C)(C)C)cc1 15636788 ODSQWPVBNDPVBC-NJAMNNSSSA-N 458.437 6.936 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1Cl 137810260 XIFURGHXVMAHFD-PCCBWWKXSA-N 473.743 5.698 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc(F)c2)c1 245254820 CFWLIGHCAPIIOY-GMAHTHKFSA-N 453.311 5.839 0 50 JKAA CC1=C[C@@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21 248271645 QHLZOLPSJGBTLZ-ACESQOTJSA-N 496.529 5.409 0 50 JKAA CC(C)Cn1c(=O)c([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc2ccccc21 253407552 JYTBCMHXDJDBRL-NRFANRHFSA-N 467.521 5.035 0 50 JKAA biogenic CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cc3CO2)cc1 263618101 RFNDYRFKXFPMSO-HXUWFJFHSA-N 456.424 5.289 0 50 JKAA CSCC[C@@H](NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12)c1nc2ccccc2[nH]1 1776111519 CMAMWICAGKLPGZ-OAQYLSRUSA-N 487.581 5.391 0 50 JKAA COC(=O)c1c(C)[nH]c(-c2ccccc2)c1[C@@H]1C(=O)N2c3c(cc(OC)cc31)C(C)=CC2(C)C 1848442448 QFHZHZBSEMRSPZ-JOCHJYFZSA-N 456.542 5.459 0 50 JKAA O=C(CCn1c2ccc(Cl)cc2c2cc(Cl)ccc21)N1CC=CCC2(CCOCC2)C1 1875346453 DUUPTBRDKJOEOR-UHFFFAOYSA-N 457.401 6.077 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1 639337 DDVOBBSPGYGZLQ-UHFFFAOYSA-N 456.523 5.024 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2cc(Cl)ccc2Cl)cc1 1050653 NCSVNTAGZULDMG-UHFFFAOYSA-N 485.339 5.414 0 50 JKAA CC[C@H](C)c1ccc([C@H](CC)NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 1118667 HOWHWLVGOWOWGV-JTSKRJEESA-N 483.663 5.229 0 50 JKAA Cc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)NCc2ccccc2)cc1C 1127532 YLHSLAAEBRNSCV-UHFFFAOYSA-N 456.615 5.078 0 50 JKAA CSc1cccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c1 1131984 IPZFWXGSGIZKPQ-UHFFFAOYSA-N 491.432 5.005 0 50 JKAA Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 1143959 NYHYBBCGFFUCQT-UHFFFAOYSA-N 480.533 5.545 0 50 JKAA CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)Cn3c(C)nc4ccccc43)cc12 1156650 PKCMWMWYYBOANC-QHCPKHFHSA-N 497.595 5.273 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 1446556 LBFIWAMUINBUBQ-HNNXBMFYSA-N 451.206 5.061 0 50 JKAA COc1ccc2nc(NC(=O)COc3ccc(-c4ccccc4)cc3Br)sc2c1 1775907 UMUCEZAFAJXYPC-UHFFFAOYSA-N 469.360 5.752 0 50 JKAA COc1ccc2cc(Br)ccc2c1COc1ccc2oc(C)c(C(=O)OC(C)C)c2c1 1799013 KLRDVNLAKDDFNX-UHFFFAOYSA-N 483.358 6.810 0 50 JKAA biogenic Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1C 2052363 ZLEKEOVLHAWKLV-UHFFFAOYSA-N 453.926 6.031 0 50 JKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc4c(c2)OCO4)Nc2ccccc2-3)cc1 2113832 IQHHRTWOTLABQW-QHCPKHFHSA-N 456.527 5.371 0 50 JKAA O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 2115155 MSLHZAGIFWIOPT-UHFFFAOYSA-N 473.200 6.388 0 50 JKAA Cc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)cc1 2843151 LALCEUMYGRNMDM-UHFFFAOYSA-N 477.611 5.031 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1Br 2987023 MYIJMUGVMRMUOF-UHFFFAOYSA-N 481.721 5.647 0 50 JKAA CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 6601760 ZXJZOEODZSDMIP-UPVQGACJSA-N 483.793 6.744 0 50 JKAA O=C(NCCc1cccc(F)c1)c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1 11872564 RXUYPDITPXJITM-UHFFFAOYSA-N 490.550 5.167 0 50 JKAA COc1ccc(CN2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)cc1 12037055 WRICCLIXNLEPCT-UHFFFAOYSA-N 450.586 5.902 0 50 JKAA COc1ccc(CN(C)C(=O)CC[C@@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)cc1OC 12050538 IZJBFOJETKMQPG-SSEXGKCCSA-N 486.612 5.001 0 50 JKAA Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 12219118 PGQZGDFXHUXWFR-IEBWSBKVSA-N 465.541 5.095 0 50 JKAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1 12241977 WGDLVCPIDGGNON-UHFFFAOYSA-N 484.522 5.479 0 50 JKAA CCCC(=O)Nc1c(C(=O)OC)sc2nc(CN3CCC(c4nc5ccccc5[nH]4)CC3)ccc12 12246123 MYHGBGCUOPPDIJ-UHFFFAOYSA-N 491.617 5.077 0 50 JKAA C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[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]12 12890900 WCGUUGGRBIKTOS-KKAMHNSOSA-N 456.711 7.090 0 50 JKAA biogenic CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(SC)cc2)cc1 14166403 SUPUGPGVFVEZHZ-UHFFFAOYSA-N 491.034 5.295 0 50 JKAA O=C(NCc1ccccn1)c1cc(-c2cccc(Br)c2)nc2ccc(Cl)cc12 16392245 MAJDAFQICZRSAN-UHFFFAOYSA-N 452.739 5.643 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 19953253 MZIIOMAILDCYOT-UHFFFAOYSA-N 497.620 5.298 0 50 JKAA Oc1cc(-c2ccccn2)cc2c1OCCN(Cc1cn(-c3ccccc3)nc1-c1ccccc1)C2 55100296 UAIMVGGQMFIUCT-UHFFFAOYSA-N 474.564 5.702 0 50 JKAA CC[C@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccco1 100150340 QXKXSFAVBUABAG-FOVJLYNBSA-N 465.299 5.207 0 50 JKAA CC(C)Oc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 239386724 QDPXEUPAMWBUJY-ZCYQVOJMSA-N 497.820 7.132 0 50 JKAA c1ccc(COc2ccc(-c3noc(-c4ncn5c4CO[C@H](c4ccccc4)C5)n3)cc2)cc1 263617809 PSPBEJQNWRDXKC-DEOSSOPVSA-N 450.498 5.451 0 50 JKAA CC1(C)CC[C@@]2(C(=O)O)CC[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 1772820155 PGOYMURMZNDHNS-AYROZFEXSA-N 472.710 6.206 0 50 JKAA NC(=O)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc3ccccc23)ccc1F 1875256348 JBDCRXMZKQUCJZ-UHFFFAOYSA-N 450.473 5.183 0 50 JKAA Cc1cccc(F)c1C(=O)NC[C@@H](NC(=O)c1c[nH]nc1C(C)C)c1ccc2ccccc2c1 1875360571 IWIYBHAZBJFZIO-HSZRJFAPSA-N 458.537 5.035 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1OC 633551 OHYXIWJSXBSOHW-UHFFFAOYSA-N 495.004 5.644 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)cc1OC 633993 SUOQFINJDJGPRF-JWQCQUIFSA-N 472.932 5.161 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cccs1 1176573 NETWGIDHVWBGQR-UHFFFAOYSA-N 458.362 5.446 0 50 JKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccc2c(Br)cccc12 1201579 KUCYIUUGJWVZMJ-UHFFFAOYSA-N 458.315 6.366 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 1802790 CXBGZIVTKVJBGQ-UHFFFAOYSA-N 465.600 5.246 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(COc2ccc(Cl)cc2)c1 2090177 KKYPVDHOBOUVQT-UHFFFAOYSA-N 499.032 5.736 0 50 JKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2c(F)cccc2Cl)Nc2ccccc2-3)cc1 2094814 IGYSQBQKRNVAPE-JOCHJYFZSA-N 464.953 6.435 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)c(OC)c2)sc(C)c1-c1ccc(C)c(C)c1 2743555 FWFBAPJCNDOHJV-UHFFFAOYSA-N 489.540 6.379 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3)sc2c1 2810421 JLWNSKGUVMPXCK-UHFFFAOYSA-N 453.592 6.552 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCSC2CCCCC2)cc1 2815375 KJUMLEYMBACPHK-UHFFFAOYSA-N 481.083 5.102 0 50 JKAA CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cc(F)ccc1C 2845627 VBFKSQGUSCSXFQ-UHFFFAOYSA-N 499.464 6.217 0 50 JKAA Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccccc2Br)cc1 2865716 CSSKCRCFZZOMPZ-UHFFFAOYSA-N 491.407 5.069 0 50 JKAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)c1 2870447 ZXOVHZCADLWPMX-UHFFFAOYSA-N 471.888 5.668 0 50 JKAA COc1cc2c(cc1OCc1ccccc1)[C@@H](Cc1ccc(OCc3ccccc3)cc1)N(C)C2 3124386 JRVRJAICROYIRM-GDLZYMKVSA-N 465.593 6.582 0 50 JKAA COc1cccc(CNC(=O)c2oc3c(c2C)-c2nn(Cc4cccc(Cl)c4)cc2CC3)c1 8588571 ZJPRQYHMYFVJPJ-UHFFFAOYSA-N 461.949 5.190 0 50 JKAA CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OCC 8590365 IAHGMSHNIATLIN-VWLOTQADSA-N 470.525 5.434 0 50 JKAA Cc1cccc(C)c1NC(=O)c1cc(-c2cccs2)nc2c(C)cc(Br)cc12 8918958 SLWCIAGDMDKWTE-UHFFFAOYSA-N 451.389 6.903 0 50 JKAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(Cl)c(F)c1 12376674 BLTJNFJXLBTNNP-NJDAHSKKSA-N 491.733 5.837 0 50 JKAA CC[C@@](C)(Nc1ccccc1)c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 13163094 VDSFWQWQNAURBC-JIUOVFQPSA-N 458.437 7.018 0 50 JKAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NCCCc3ccccc3)cnc2n1Cc1ccccc1 14536061 BGEQOAWHNMWYLW-UHFFFAOYSA-N 482.584 5.264 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nc2c1 16268745 FBVHMNIJLBNGHQ-UHFFFAOYSA-N 466.793 6.713 0 50 JKAA COc1ccccc1NC(=O)Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 17180649 PPIWMIWFTZKZHJ-UHFFFAOYSA-N 455.392 5.931 0 50 JKAA Clc1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 25576940 KMRBVZHLLWMDKM-AZGAKELHSA-N 489.800 7.498 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(Br)ccc2OC)c1 25782981 XKLIIJZHPGUDQY-XUZZJYLKSA-N 465.347 5.709 0 50 JKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)Nc4cccc(Cl)c4C)cc3)nn2)c(C)c1C 91402395 GNUDBVQCBIQBFN-UHFFFAOYSA-N 461.957 5.937 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)cc2)cc1 101699727 FCVYCZZPFUBHJB-BAEUJYSMSA-N 468.553 5.965 0 50 JKAA CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@H]2CCc3cc(O)ccc3C2)cc1 113351643 SIFNOOUKXBRGGB-SANMLTNESA-N 458.646 5.852 0 50 JKAA COc1cc(OC)cc(C2=NN(C(C)=O)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 170615608 KUXSVWMDZLNGMV-MHZLTWQESA-N 466.541 5.254 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](c5ccccc5)C[C@H]4C3=O)cc2)cc1 239125154 KABJEZDXXNEIOY-JGNOEWDTSA-N 495.575 5.497 0 50 JKAA O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239274748 AQPAZHNEHYWLPH-OGUPRHQYSA-N 461.517 5.130 0 50 JKAA Cc1ccccc1OC[C@H](O)CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 245239422 ISIWOFICMJUWIO-UFHPHHKVSA-N 458.646 6.130 0 50 JKAA CCc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c(Cl)cc12 252693348 CSPXDGFBOLHKHE-KOMQPUFPSA-N 463.958 5.245 0 50 JKAA biogenic COc1ccc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)c(OC)c1OC 253412716 RUHIRPPZKBEXMI-LJQANCHMSA-N 472.493 5.235 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)C[C@@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]32)C1 257349218 MOCXVMUOQCSGGF-SMISIQPSSA-N 458.727 7.464 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@H](c1cccc(OCc3cccnc3)c1)c1cn(C(C)C)c3cccc(c13)N2 263584962 CLNIURHJBPFDEE-HHHXNRCGSA-N 492.579 5.396 0 50 JKAA biogenic C[C@H](CCC(=O)NCc1ccncc1)[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 334162080 NWKYELOPIHPQSE-AQLAZGDCSA-N 482.709 5.105 0 50 JKAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)c(OC)c1 409415392 DXMZECWIQKEUGM-VWLOTQADSA-N 473.573 5.554 0 50 JKAA CN(CC1CCCCC1)P1O[C@H]2CC[C@H]3CCCC[C@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1 605655272 MZYSKBBMIUFTMP-TXLPBHCRSA-N 461.671 7.942 0 50 JKAA CCOc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1Cl 1775975829 LTZQAOWBVMAPKU-UHFFFAOYSA-N 484.788 6.131 0 50 JKAA COc1cc(-c2nnc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)s2)ccc1OCc1ccccc1F 1857798849 DCNGCDKFOGSNAS-VQTJNVASSA-N 475.545 5.674 0 50 JKAA Cc1ccc(CO[C@@H](C)c2nc(-c3ccncc3)nn2Cc2ccc(C(F)(F)F)cc2)cc1 1875347567 PYQKDMKNAFZVTL-SFHVURJKSA-N 452.480 5.993 0 50 JKAA N=c1ncc([C@@H]2CCCCN2C(=O)c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)c[nH]1 2325879298 PWCMNMVTVHBIBE-FQEVSTJZSA-N 485.375 5.207 0 50 JKAA COc1ccc(-c2nc3[nH]nc(Cc4ccccc4)c3c3cc(OC)c(OC)cc23)cc1OC 690013 PFFDOZHQSOINNP-UHFFFAOYSA-N 455.514 5.403 0 50 JKAA COc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)c(C)s2)cc(OC)c1OC 1176666 RWJVTTQVIWVEFY-UHFFFAOYSA-N 453.347 5.703 0 50 JKAA CC[C@H](c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 2877684 DHQYLYLOLHFKIY-HXUWFJFHSA-N 478.335 5.440 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)c1 2985081 CZRRXIXLSMRSRQ-UHFFFAOYSA-N 473.598 6.417 0 50 JKAA O=c1c2c3c(sc2nc(SCCOc2ccccc2F)n1-c1ccccc1)CCCC3 2998256 IIFRIGCOOJLVET-UHFFFAOYSA-N 452.576 5.636 0 50 JKAA CC1=CC[C@@H](c2cnc(-c3ccccc3)c(C)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 6025839 HFFURULWVNLDKA-IGYGKHONSA-N 494.660 7.189 0 50 JKAA CCCOc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)c1 8455486 NADGLEHKJSEVQG-XMMPIXPASA-N 475.442 5.111 0 50 JKAA Cn1c(=O)c2c(nc(Oc3ccc(Cl)cc3C3CCCCC3)n2Cc2ccccc2F)n(C)c1=O 8846594 GILZIYNJSLAYOI-UHFFFAOYSA-N 496.970 5.115 0 50 JKAA C[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 9891943 RLKPNJATTNBRJU-JOCHJYFZSA-N 492.641 5.115 0 50 JKAA Cc1nc(N2CCC(C(=O)N[C@H](Cn3ccnc3)c3ccccc3)CC2)nc2ccc(C(C)C)cc12 11882481 KAKYYTQLNZTBGD-HHHXNRCGSA-N 482.632 5.032 0 50 JKAA CSc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)cc1 11909409 OFSSATNUSVMOSQ-AREMUKBSSA-N 476.690 5.046 0 50 JKAA Cc1cc(=O)c(C(=O)NCC(C)C)c2n1-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 12003040 WDJCEJOBZZCEBY-FQEVSTJZSA-N 459.036 5.636 0 50 JKAA COc1cc(CN2CCC([C@@H](Cc3ccccc3)N(C)Cc3cccnc3)CC2)cc(OC)c1 12097166 ALYVZYGKBHOZAV-GDLZYMKVSA-N 459.634 5.054 0 50 JKAA Cc1nc(N2CCC(C(=O)N3CCC(Sc4ccc(F)cc4)CC3)CC2)nc2ccccc12 12450188 KDNVJHMIYULPEK-UHFFFAOYSA-N 464.610 5.077 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)CC3CCCCC3)CC2)N(C)C(=O)c2ccsc2)c1 15001928 PUPVROBYJYKTPX-SANMLTNESA-N 482.690 5.649 0 50 JKAA Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22034381 ZBIAKUMOEKILTF-UHFFFAOYSA-N 491.626 5.750 0 50 JKAA world CCCCCOc1ccc(-c2ccc(C(=O)N[C@H](NC(C)(C)C)C(Cl)(Cl)Cl)cc2)cc1 22205148 UKXNBCMQYJLAPX-JOCHJYFZSA-N 485.883 6.737 0 50 JKAA O=C(c1ccccc1)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2cnc3ccccc3c12 25584481 DLVJSYZMNYKXGY-UHFFFAOYSA-N 452.513 6.617 0 50 JKAA CCOc1c(Cl)cc(C(=O)N[C@H](c2nc(-c3ccc(OC)cc3)no2)C(C)C)cc1Cl 238950400 XXGYNBHBNOMWJC-SFHVURJKSA-N 464.349 5.578 0 50 JKAA CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 253609847 FPBODWXATDKICU-NESKHNOVSA-N 484.809 9.520 0 50 JKAA C/C(Cl)=C\C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 409414465 WLTCHRVAPMUZPR-YMRLIUCESA-N 489.184 9.082 0 50 JKAA COc1ccc([C@@H]2[C@@H](c3nc(-c4cccc(F)c4)no3)CCC(=O)N2c2ccc(OC)cc2)cc1 904536692 DZSZBWUXSCLTCK-UKILVPOCSA-N 473.504 5.545 0 50 JKAA NC(=O)c1oc2ccccc2c1NC(=O)c1oc2ccccc2c1CSc1ccc(F)cc1 921149059 XTVSWVCZRATWCL-UHFFFAOYSA-N 460.486 5.962 0 50 JKAA C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)NCc1cccc(Cn2ccnc2)c1 2325699994 XLIGVQBHDBGWHK-NRFANRHFSA-N 464.573 5.173 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 633604 DYDLOWGVDJCVOV-DEOSSOPVSA-N 484.621 5.355 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc2c1CCC2 646990 KUVPRGXXBBAXFR-BLLLJJGKSA-N 494.495 5.116 0 50 JKAA Cc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c3ccc(Cl)c(C)c3n2)c1 1073905 MNDTZVGKHDKHPC-UHFFFAOYSA-N 473.960 5.363 0 50 JKAA CC(C)c1ccc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 1120873 XZJZRQCTTJGJPK-UHFFFAOYSA-N 460.397 5.255 0 50 JKAA COc1cc(NC(=O)C2c3ccccc3Oc3ccccc32)c(OC)cc1NC(=O)c1ccccc1 1151219 HVIVDPMTIFBPAI-UHFFFAOYSA-N 480.520 5.832 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)c3cccs3)nc3sc4c(c3c2=O)CCCC4)cc1 1177014 AYDBSXKUQOCDCB-UHFFFAOYSA-N 482.652 5.761 0 50 JKAA Clc1ccc(C(=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 1596052 QKNWDMAINNAYLQ-UHFFFAOYSA-N 470.226 9.308 0 50 JKAA COc1cc(-c2ccc(NC(=O)c3ccc(C)cc3)c(OC)c2)ccc1NC(=O)c1ccc(C)cc1 2029733 XBSHANKRAVUJOG-UHFFFAOYSA-N 480.564 6.492 0 50 JKAA CN1C(=C(C(=O)Nc2ccccc2Cl)C(=O)Nc2ccccc2Cl)c2ccccc2CC1(C)C 2908115 YAWNHBKWODAESP-UHFFFAOYSA-N 494.422 6.248 0 50 JKAA CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Cl)c1OCc1ccccc1F 2985068 DJBUHUICCCIFFI-UHFFFAOYSA-N 484.980 6.301 0 50 JKAA COc1ccc(C(=O)C[C@H](C(C)C)[C@@H](C=C(C)C)C(=O)c2ccc(OC)c(OC)c2)cc1OC 2996298 CRGBHQZSOMLJOL-FGZHOGPDSA-N 468.590 6.031 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)CSc4ccc(Cl)cc4)cc3)nc2c1 2999825 LGJJXUMXQIWUIZ-UHFFFAOYSA-N 468.003 6.062 0 50 JKAA O=C(N[C@H](NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1 3130575 UXMOYMUVFYRMJA-AWEZNQCLSA-N 467.205 5.249 0 50 JKAA aggregator CCCCCCc1cc2c3c(c(=O)oc2cc1OC(=O)CCNC(=O)OCc1ccccc1)CCC3 5225018 NQISNCPXCAZLNE-UHFFFAOYSA-N 491.584 5.626 0 50 JKAA biogenic CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)s3)nc3ccc(Cl)cc23)CC1 5949586 UGSKRXOUXYPBPO-UHFFFAOYSA-N 492.044 6.286 0 50 JKAA CC(C)Cn1c(CNC(=O)C2(c3ccccc3)CCCCC2)nnc1SCc1ccncc1 11912837 JBNVHESPJIASNX-UHFFFAOYSA-N 463.651 5.140 0 50 JKAA Cc1ccc2occ(CN3CCOc4ccc([C@H](O)CCc5ccccc5)cc4C3)c(=O)c2c1 11995715 JXFQAJHBYQGMPM-AREMUKBSSA-N 455.554 5.162 0 50 JKAA COc1cc(CN(C(=O)c2ccc(-n3cccn3)cc2)C2CCCC2)ccc1OC[C@H]1CCCCO1 12038839 KZMPYRGHVMKFTQ-AREMUKBSSA-N 489.616 5.414 0 50 JKAA COc1ccc(OC)c2nc(-c3cccc(C)c3)c(CN(Cc3ccco3)C(=O)C(C)C)cc12 12242725 LIGMKBAEMUWXBD-UHFFFAOYSA-N 458.558 6.005 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1 12245597 WAROOBKNHVOPHP-AREMUKBSSA-N 498.652 5.170 0 50 JKAA CCN1CCN(c2nc(-c3cccs3)nc3c2sc(=S)n3Cc2ccccc2)CC1 12411957 DVOOIUASLGRBHL-UHFFFAOYSA-N 453.662 5.141 0 50 JKAA O=C(Nc1ccc(N2CCC(NCC[C@@H](c3ccccc3)c3ccco3)CC2)cc1)c1cnccn1 14984042 KEZUMTKBEKQYLW-SANMLTNESA-N 481.600 5.103 0 50 JKAA Cc1ccc(-n2c(/C=C/c3ccccn3)nc3ccc(I)cc3c2=O)c(C)c1 16362051 YAVGLQYATCTJGK-DHZHZOJOSA-N 479.321 5.173 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 71766902 WVHHZBXERBMTER-YSQGCGPUSA-N 498.748 7.804 0 50 JKAA COc1cccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)c1 100118018 DPUQXEKTJDMRQX-NRFANRHFSA-N 475.957 5.383 0 50 JKAA CCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCCC)cc2)c(O)c2ccccc21 100672906 RQMAHEHNPQIISH-UHFFFAOYSA-N 450.535 5.107 0 50 JKAA O=C1[C@H]2[C@@H](c3cccs3)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 229884393 VDJMILZIOPAUCW-IPMKNSEASA-N 478.879 5.471 0 50 JKAA COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@@H]23)ccc1OCc1cccc(Cl)c1 230011361 VMLMMWGSJCHEAD-ZGEOLGLASA-N 486.058 6.330 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OCC)c2O[C@H]3c2ccc(SC)cc2)cc1 248380530 QIVYFRQHMUNRRE-IGKIAQTJSA-N 460.599 6.448 0 50 JKAA O=C(c1ccco1)N1N=C(c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)C[C@H]1c1ccco1 252498438 RCEXKCZDTRQXTM-NRFANRHFSA-N 495.944 5.318 0 50 JKAA C[C@H](CC[C@](C)(O)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253500192 YTYFNWLHEUUCIW-RDOHXJTDSA-N 450.707 7.250 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 257358430 UJZUPCLEQOADBH-CPVMLRJFSA-N 454.695 7.017 0 50 JKAA CCC(CC)N(C(=O)[C@H](CC(F)(F)F)c1cccc(Cl)c1)[C@@H]1CCCc2cccnc21 1875346877 NZUJLMUIMVVRBF-NHCUHLMSSA-N 452.948 6.866 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2cnc(-c3cccc4ccccc34)cc12 633162 ZKEDNLWKZYSINF-UHFFFAOYSA-N 450.494 5.571 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1 985545 QPNJPCYYDZIJJR-MUUNZHRXSA-N 497.551 5.592 0 50 JKAA O=C(O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 1049835 GWHOOQRWXNWTKM-UHFFFAOYSA-N 467.348 5.082 0 50 JKAA Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccc(Br)cc3)c3ccccc32)c1 1067139 VRINOXMZXNWUBH-VWLOTQADSA-N 464.359 5.073 0 50 JKAA C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O)C(=O)c1ccccc1 1177567 OKLARSTWOHXPTG-ZDUSSCGKSA-N 468.292 5.222 0 50 JKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cc(I)ccc1Cl 1207945 VATNDJCMPFVSCC-UHFFFAOYSA-N 475.673 5.400 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OC(=O)c3ccc(Cl)cc3)cc12 1799025 OTEICVIYKYWWIS-UHFFFAOYSA-N 499.744 6.912 0 50 JKAA biogenic O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1cc2ccccc2o1 1868358 YRFZJBMHLHLSEC-UHFFFAOYSA-N 463.971 6.490 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCCC2 2081513 QLDKHGGFLZOFHV-UHFFFAOYSA-N 470.594 6.661 0 50 JKAA O=c1c2cnn(-c3ccccc3)c2nc(-c2ccc(Br)cc2)n1-c1cccc(Cl)c1 2452261 KHTGFAORQYAINE-UHFFFAOYSA-N 477.749 5.654 0 50 JKAA CCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 2843086 OWDNKANEUOCTIL-FQEVSTJZSA-N 461.543 5.307 0 50 JKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1 2982544 HZXSDHPXJSIVTL-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA O=C(NCCC1=CCCCC1)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 3004487 LJPRQMZHZDECMV-UHFFFAOYSA-N 450.546 5.766 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2ccccc2)cc1 6457448 TYESOWGVZGCXIV-UHFFFAOYSA-N 450.523 5.684 0 50 JKAA Oc1c(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)ccc2ccccc12 8387449 XTCMJADUQVXRLU-UHFFFAOYSA-N 454.489 6.730 0 50 JKAA CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2Cl)CC1 8832564 FZPDEHAZSNONCG-UHFFFAOYSA-N 470.013 5.074 0 50 JKAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 11964724 ICKYIDBBSSTQOH-RUZDIDTESA-N 484.566 5.034 0 50 JKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(I)cc1Cl 12381189 BQIUFECVQKRUHB-UHFFFAOYSA-N 450.103 5.394 0 50 JKAA CC[C@@H](C)c1ccc(OCCOc2ccc(Br)cc2/C=C2\SC(=O)NC2=O)cc1 15856509 JJDOOPFMCZZJOK-KELUXRKGSA-N 476.392 5.744 0 50 JKAA O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 16400019 BCRGFSKUSBYMDF-VWLOTQADSA-N 492.410 5.122 0 50 JKAA Cc1nc(C(=O)N(Cc2ccco2)Cc2cc3ccc(Cl)cc3nc2N2CCCC2)cs1 20455679 WXCLDCVQKRMONM-UHFFFAOYSA-N 466.994 5.689 0 50 JKAA COc1ccc(OC)c([C@H]2N[C@@H](c3cc(OC)ccc3OC)[C@@H](C)[C@](O)(c3ccc(F)cc3)[C@@H]2C)c1 239425865 VJYRHMWHMJCQEM-UGQAZSHHSA-N 495.591 5.406 0 50 JKAA COc1ccc2nc(O)c([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(F)cc6)coc5c43)cc2c1 253623920 SXUHFLPBJXMKAQ-LJQANCHMSA-N 483.451 5.303 0 50 JKAA biogenic CC[C@H](CC[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@]12C)C(C)C 1848443680 PBWOIPCULUXTNY-VOWZTSGSSA-N 456.755 8.596 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)[C@H](C)Oc2cccc(C)c2C)cc1Cl 1857799519 IJMAOIHGYRUIJQ-FQEVSTJZSA-N 490.003 5.902 0 50 JKAA C[C@@H](n1nc(-c2ccc(N3CCCCC3)cc2)nc1-c1coc(C2CCOCC2)n1)C(F)(F)F 1875349217 QLXZKPOGSHBDQN-MRXNPFEDSA-N 475.515 5.608 0 50 JKAA COc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)cc(OC)c1OC 881707 PMLMCXQKSVSDLB-UHFFFAOYSA-N 493.610 5.424 0 50 JKAA COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1064569 VCPFQCCZXZCXSL-UHFFFAOYSA-N 453.951 5.036 0 50 JKAA C[C@]12C(=O)N(c3ccc(OC(=O)c4ccco4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1141688 AAVIYLKUOXSYBV-ZJNPCZJOSA-N 475.500 5.286 0 50 JKAA aggregator Cc1cc(I)ccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 2145554 QBDZMNAGMCRYCK-UHFFFAOYSA-N 486.378 5.245 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)n3nc(C)cc3C)c3cc(Br)ccc3n2)cc1 2789351 HXGQFDVCXHOIMO-UHFFFAOYSA-N 462.391 6.509 0 50 JKAA O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)Nc1c(F)c(F)cc(F)c1F 2791024 WZCOAAINELYYIE-UHFFFAOYSA-N 459.371 5.032 0 50 JKAA COc1ccccc1OCCCSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 2838209 CZGWULGQXGGLEG-UHFFFAOYSA-N 452.601 5.634 0 50 JKAA O=C(CSc1nc2ccccc2n1Cc1cccc(Cl)c1)N1CCN(c2ccc(F)cc2)CC1 8606348 WWKSFTQVBHZPCM-UHFFFAOYSA-N 495.023 5.318 0 50 JKAA Cc1ccc(-c2noc(CN(C(=O)COc3ccc(C(C)C)cc3Br)C(C)C)n2)cc1 9582016 NQIBSLLXMSRSLG-UHFFFAOYSA-N 486.410 5.747 0 50 JKAA COc1cc(Br)cc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)c1OC(C)=O 12380045 NKCLGLCADYYGNZ-CSKARUKUSA-N 456.292 5.027 0 50 JKAA Cc1nn(-c2ccc(NC(=O)c3cnn4c(C(F)F)cc(C5CC5)nc34)cc2)c(C)c1Cl 13643911 WZVIJPZKCXSWEH-UHFFFAOYSA-N 456.884 5.253 0 50 JKAA CCC(CC)C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(OC)ccc(OC)c2nc1N(C)C 20351232 TYFYHSXJTYTDDX-UHFFFAOYSA-N 493.604 5.012 0 50 JKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(Br)c4cccnc34)sc21 20606838 PZSPVYUKSYZYNF-UHFFFAOYSA-N 455.259 5.217 0 50 JKAA C[C@@H](CCC(=O)NCc1ccccc1)[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 196042961 YJXVFRWCHMYWTD-QNQGNGHASA-N 481.721 5.710 0 50 JKAA CN(C)c1ccc([C@@H]2CC(c3ccccc3)=C[C@@](O)(c3ccccc3)[C@H]2C(=O)c2ccccc2)cc1 238997442 AGKGTKLNZNOLMA-RKKDRKJOSA-N 473.616 6.710 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@H]2[C@H](C)OC(C)=O)C1 257356216 GWROZCCWWHOXLM-IPWQDYBFSA-N 462.627 5.070 0 50 JKAA C[C@@H](CCC(=O)Nc1ccccn1)[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 1857525547 GOJBEOINRRYZJJ-MJXFOWFQSA-N 468.682 5.427 0 50 JKAA Cc1nc2ccc3nc(NC(=O)N4CCC(=Cc5ccc(F)c(F)c5)CC4)sc3c2s1 1875327776 KZEAGPXVRZDVGG-UHFFFAOYSA-N 456.543 6.204 0 50 JKAA O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccccc1)c1ccc(OCc2ccccc2)cc1 639272 LRPYPJQIHWDGRL-UHFFFAOYSA-N 462.505 5.166 0 50 JKAA NC(=S)N/C=C(\c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl 644825 YMLZORCEPSBOKV-VIZOYTHASA-N 470.230 5.047 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cc([C@H](C)CC)ccc2O)cc1Br 678816 AUEXYHHOLPGHGG-GFCCVEGCSA-N 451.386 5.194 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 681655 CBGUCVPMFYHJAA-IAGOWNOFSA-N 499.718 6.212 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1 902408 WAHLEKFGPPMLJV-UHFFFAOYSA-N 469.488 5.194 0 50 JKAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccccc1SC(F)(F)F 957896 PGGSCMRUHMZWGU-CQSZACIVSA-N 466.428 5.759 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cccs1 1096064 FKVLVIOHIXTUFR-UHFFFAOYSA-N 458.362 5.446 0 50 JKAA O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)N1CCCCCC1 1105086 STVFIHZETGSITA-UHFFFAOYSA-N 465.600 5.202 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccc(O)c(OC)c1)n1c-3nc2ccccc21 1421453 CZEJSPJXTXYPCS-HSZRJFAPSA-N 458.543 5.454 0 50 JKAA COc1ccc(C(=O)CSc2nnc(CSc3ccc(C)cc3)n2-c2cccc(C)c2)cc1 2508668 ZZZTWXJEKFJYGM-UHFFFAOYSA-N 475.639 6.160 0 50 JKAA COc1ccc(-c2n[nH]c(=S)n2CCc2ccccc2)cc1COc1ccc(Br)cc1 2792515 VDPNHTNTIXZNDR-UHFFFAOYSA-N 496.430 6.200 0 50 JKAA O=C(Nc1ccccc1)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 2846722 YVFBSKWXHRWFMQ-UHFFFAOYSA-N 463.562 5.930 0 50 JKAA COc1ccccc1NC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3ccccc3OC)cc2)cc1 2971391 QCNSJJPKDDOBKR-UHFFFAOYSA-N 496.567 6.583 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Br)cc3)nc2c1 2982251 AVNIZHFFWZLZGW-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA Cc1cc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)ccc1Br 2982681 GFUDMZPXFAITHL-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(F)cc1)N(c1ccc(Br)cc1)C3=O 3612230 ZJXDHBCEMZFSJU-OAQYLSRUSA-N 464.290 5.753 0 50 JKAA Brc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccncc1)O2 6475516 DERCECTVEREADK-ILBGXUMGSA-N 456.343 6.240 0 50 JKAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1 8443781 GZNULHBJUGOGRB-UHFFFAOYSA-N 471.988 5.916 0 50 JKAA O=C(c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455448 VGTFGDRXSQUMPA-OAQYLSRUSA-N 486.252 5.629 0 50 JKAA CCCCn1nc(C)c2c(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)cc(C3CC3)nc21 13961283 CHUFGQYONSALQE-UHFFFAOYSA-N 466.029 5.029 0 50 JKAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(C)s3)c(N3CCCC3)nc2c1 14996277 HFQLKRYUAKOJHG-QFIPXVFZSA-N 465.619 5.035 0 50 JKAA O=C(Nc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1)c1ccccc1 17987781 IHEOBKCPEADIBV-SALAOISXSA-N 470.528 5.336 0 50 JKAA COc1ccc(OC)c(-c2nc3cc(SC)ccc3cc2CNCCc2nc3ccccc3[nH]2)c1 20919926 MVWIZHKATBMFOQ-UHFFFAOYSA-N 484.625 5.850 0 50 JKAA CCCc1ccc([C@]23C(=O)c4ccccc4[C@@]2(OC(C)=O)Oc2c3cc(O)c3ccccc23)cc1 22781021 XNCOHYVDLPUWMN-XZWHSSHBSA-N 464.517 5.789 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3ccccc3)cc2)cc1 239425781 VFVWJSVGVUBFHE-SMCANUKXSA-N 476.576 6.907 0 50 JKAA COc1ccc(C2=C(Sc3c(Cl)cccc3Cl)c3ccc(OC)cc3[S@]2=O)cc1 247978624 WWRXLIORBSGYLB-GDLZYMKVSA-N 463.407 6.750 0 50 JKAA COC(=O)[C@]1(O)C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CCCC(C)C)C1(C)C 257349300 NCUBJGUKZKTGRU-JVRBXADHSA-N 458.727 7.178 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 257350635 YVXZAWFNDQLXBU-PUHXOAKGSA-N 492.788 9.333 0 50 JKAA CN1/C(=C/C=C2/C=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)c3ccccc32)C(C)(C)c2ccccc21 685944492 KBFQVAKKLNJDIC-UHFFFAOYSA-N 483.679 8.041 0 50 JKAA C[C@H](CCC(=O)NCCc1ccccc1)[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 1857525597 MHVKIFFTUGYXIJ-QELNEMHZSA-N 495.748 5.752 0 50 JKAA COc1cccc(C(=O)NCc2ccc([C@@H](C)NC(=O)c3ccccc3-c3ccccc3)cc2)c1OC 1875303573 DQKHATTUAVEQBR-OAQYLSRUSA-N 494.591 5.792 0 50 JKAA CC[C@@H](CC(=O)N1CCC(CN(C)c2ccc(C(C)=O)c(C(F)(F)F)n2)CC1)C(C)(C)C 1875338209 PUKRQNZQMUMVDT-SFHVURJKSA-N 455.565 5.440 0 50 JKAA O=C(NCc1ccc(Oc2ccccc2C(F)(F)F)nc1)Nc1ccc(Oc2cccnn2)cc1 2325770981 FRSOOPGSPIJBAZ-UHFFFAOYSA-N 481.434 5.797 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc(C)c1C 674285 XJXNVIQVFIZFMZ-WFASDCNBSA-N 482.484 5.244 0 50 JKAA COc1c(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc2ccccc2c1Br 1065767 APULFTDZFWJLQE-UHFFFAOYSA-N 465.303 5.709 0 50 JKAA Cc1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)ccc1Br 1076470 LMWPUPFYBJMAJN-UHFFFAOYSA-N 459.365 5.119 0 50 JKAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccccc1Br 1094486 VWJVNWXLNQTPKA-UHFFFAOYSA-N 465.376 5.428 0 50 JKAA aggregator O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)Nc1cccc(C(F)(F)F)c1 1124315 VLYKVURQBHNKTL-UHFFFAOYSA-N 468.504 5.743 0 50 JKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2CC)cc1 1130585 BSMGGWGQPBNWOW-HNNXBMFYSA-N 467.620 5.341 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(Cl)cc2C)cc1 1172347 WWXWJLFKRMXCEW-UHFFFAOYSA-N 477.413 5.122 0 50 JKAA COc1cc(NC(=O)c2cc3ccccc3cc2OC)c(Cl)cc1NC(=O)c1ccccc1 1228660 CGUIHUANGSGBKB-UHFFFAOYSA-N 460.917 6.015 0 50 JKAA Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21 1655706 PCSWXVJAIHCTMO-UHFFFAOYSA-P 456.678 6.170 0 50 JKAA aggregator,world Clc1ccc(-c2nc(Nc3ccc(I)cc3)c3ccccc3n2)c(Cl)c1 1773013 OCZUZONFMPVPSQ-UHFFFAOYSA-N 492.147 6.952 0 50 JKAA Cc1ccc(Sc2cc3c(c(Sc4ccc(C)cc4)c2)C(=O)Nc2ccccc2O3)cc1 2191679 JKGQIUAMDMMESA-UHFFFAOYSA-N 455.604 7.964 0 50 JKAA CCOc1cc(C(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)cc(OCC)c1OCC 2384335 SFVJUMBNQHWEFU-UHFFFAOYSA-N 494.975 6.905 0 50 JKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 2814305 JYGBLQKQBKPGMM-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 2861289 YMYATPIQITWZDJ-UHFFFAOYSA-N 481.512 5.630 0 50 JKAA CCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 2877937 VEPGZIDRICBAHA-UHFFFAOYSA-N 458.967 5.002 0 50 JKAA CCC(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)CC)cc3)nc(-c3ccccc3)n2)cc1 3143987 HZSMJJIYDCZVDX-UHFFFAOYSA-N 450.542 6.175 0 50 JKAA O=C(O)c1ccccc1C(=O)Nc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1 9086323 RFTUQMGZZQYXML-UHFFFAOYSA-N 460.540 5.415 0 50 JKAA COCCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(Cl)cc3)cc12 9186735 HOIGZYTUNYLWJK-UHFFFAOYSA-N 453.716 5.539 0 50 JKAA biogenic O=c1nc(/C=C/c2cn(Cc3ccc(Cl)c(Cl)c3)nc2-c2ccccc2)cc(C(F)(F)F)[nH]1 9761253 NBVNJQOQUDRBFN-BQYQJAHWSA-N 491.300 6.178 0 50 JKAA COc1cccc(-c2nc3cc4c(cc3cc2CN(C(=O)c2cc(C)nn2C)C2CC2)CCC4)c1OC 12031315 UZEUCLCVBANUOI-UHFFFAOYSA-N 496.611 5.254 0 50 JKAA COc1ccc(CNc2nc(C)c(-c3ccn(CCc4cccs4)n3)s2)c(OC)c1OC 12128363 YKRIQFLSEOCYSQ-UHFFFAOYSA-N 470.620 5.257 0 50 JKAA C[C@@H](CNC(=O)c1ccccc1C(F)(F)F)Oc1cccc(CN(C)Cc2ccsc2)c1 12185822 DHJJDGNXWWASKR-KRWDZBQOSA-N 462.537 5.596 0 50 JKAA COc1cc(CN2CCC3(CC2)C[C@H]3C(=O)NCCCc2ccccc2)ccc1OCc1ccccc1 12245742 MREFPRCLKAFBRF-NDEPHWFRSA-N 498.667 5.625 0 50 JKAA COc1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)ccc1O 12313750 SGPPWVBZBDNGBZ-UHFFFAOYSA-N 450.966 5.572 0 50 JKAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCC45CC6CC(CC(C6)C4)C5)c3N2)c1 12371562 YFWJUZHJKYULTD-YHQJFZQXSA-N 488.554 5.498 0 50 JKAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cc4ccccc4s3)CC2)c1 12441199 XITRGCNOOWTCSJ-UHFFFAOYSA-N 450.604 5.189 0 50 JKAA CCOc1ccccc1NC(=O)/C=C\c1ccc(OC)c(COc2ccc(Br)cc2)c1 12649654 CJQJFGIHOQKCOL-DHDCSXOGSA-N 482.374 6.087 0 50 JKAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N[C@@H]1CCCc2ccccc21 14974426 GSRVGQGFXKYULO-HSZRJFAPSA-N 471.626 5.598 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)OCO3)CC1 14982050 PPJBVYKXYQVSJJ-RUZDIDTESA-N 478.564 5.051 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(C(=O)/C=C/c1cccc(F)c1)C2 14986936 NHXDCXUWSSAJIG-YHZGQTRVSA-N 473.544 5.403 0 50 JKAA CCCCN(CCCC)c1nc(N(CCCC)CCCC)nc(N(CCCC)CCCC)n1 15772070 VCPUPPVDZCTSMI-UHFFFAOYSA-N 462.771 7.091 0 50 JKAA COc1ccc(-c2nc3ccc(C)cc3c(C(=O)N3CCN(c4ccccc4F)CC3)c2C)cc1 16392647 NVALAOAHVMPAHM-UHFFFAOYSA-N 469.560 5.629 0 50 JKAA COc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 25782997 OLTOSOWHDAKRMJ-NZQKXSOJSA-N 469.766 6.353 0 50 JKAA Cc1[nH]c2c(C(=O)NC[C@@H](C)Oc3cccc(CN(C)Cc4cccs4)c3)cccc2c1C 55154026 AESDJXNXGKWYHI-GOSISDBHSA-N 461.631 5.676 0 50 JKAA COc1cc(OC)c([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(F)cc5)coc4c32)cc1OC 253406901 JKAQXRMKTBYLDD-SFHVURJKSA-N 476.456 5.066 0 50 JKAA biogenic COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N(C)C[C@@H]1CCCN2CCCC[C@@H]12 299754423 MXNKWVJDTAMPEL-OZXSUGGESA-N 488.628 5.124 0 50 JKAA biogenic CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3c(C)cccc3C)CC2=O)cc1 334161519 BNNSBQCXSRNUTK-ISKFKSNPSA-N 499.611 5.012 0 50 JKAA Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775968592 XNSDTPJNYIPXNK-UAPYVXQJSA-N 480.033 5.717 0 50 JKAA CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)nc3cc(F)ccc23)c1 1875324607 FOWBOSSYTWTSTF-UHFFFAOYSA-N 477.561 5.370 0 50 JKAA C[C@H](COc1ccccc1)n1nc(-c2cccc(N3CCCC3)n2)nc1-c1ccc(N(C)C)c(F)c1 1875346957 FMVJXSFXKJZDMY-HXUWFJFHSA-N 486.595 5.452 0 50 JKAA Cc1ccccc1COc1cccc(CC(=O)N[C@@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c1 1875362119 RTSVWJRGTHWGIY-LJAQVGFWSA-N 492.610 6.127 0 50 JKAA COc1ccc(Cc2c(Cl)nc(SC)nc2Oc2cccc(Br)c2)cc1 1875391025 HOAZBRHMVKZNSE-UHFFFAOYSA-N 451.773 6.006 0 50 JKAA O=C(Nc1nc(-c2ccc(F)cc2)c(NC(=O)c2cccc3ccccc23)s1)c1cccs1 2050025026 OKQYSQSHPKRTDM-UHFFFAOYSA-N 473.554 6.669 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 759291 DOOUMBIPPKUTSZ-UHFFFAOYSA-N 466.828 5.111 0 50 JKAA Cc1cccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)Nc5cccc(C)c5)cc4C3=O)cc2)c1 853025 QEJWAEOZLXVJHS-UHFFFAOYSA-N 489.531 5.609 0 50 JKAA C[C@H](Oc1ccc(C(=O)NCCc2ccccc2)cc1)C(=O)Nc1ccccc1C(F)(F)F 938039 SYJBAANREDNEMX-KRWDZBQOSA-N 456.464 5.084 0 50 JKAA CCc1ccccc1Oc1coc2cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O 952083 LHVRFTFTXHLEIZ-UHFFFAOYSA-N 476.481 5.393 0 50 JKAA O=S(=O)(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 1061511 HCMOFLAQCHRUQN-UHFFFAOYSA-N 476.790 5.280 0 50 JKAA aggregator CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nc3ccccc3c2=O)cc1 1088269 LQILZMVLBRRDJM-UHFFFAOYSA-N 459.571 5.078 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1153339 JLJULOJAAWLMFT-UHFFFAOYSA-N 456.995 5.095 0 50 JKAA O=C(Nc1ccc(I)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 1175217 KZBJSIQKSCMMMX-UHFFFAOYSA-N 465.294 5.396 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4oc5ccccc5c4C)cc3)nc2c1 1175345 VXFJLKIZCCDHMM-UHFFFAOYSA-N 455.539 6.293 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 2128618 GPZQSQNDILIWJW-UHFFFAOYSA-N 472.467 5.823 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(Cl)cc1Cl 2139029 LWAOORMGRILSLD-UHFFFAOYSA-N 458.326 5.634 0 50 JKAA Cc1c(NC(=S)NC(=O)c2cccc(Cl)c2)cccc1-c1nc2cc(Cl)ccc2o1 2220321 RQQSENIZMQDLFO-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA O=C(CSc1nc2c(n1C(=O)c1ccccc1)CCCC2)c1ccc(-c2ccccc2)cc1 2598004 RXPKWSJPTUAEAX-UHFFFAOYSA-N 452.579 6.092 0 50 JKAA C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)c2C(N)=O)C1 2753923 BYZCSUMPAGZQNR-AWEZNQCLSA-N 485.565 5.168 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 2850287 LGWFVZHSUYNHLH-LBPRGKRZSA-N 461.732 6.861 0 50 JKAA CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 2881590 ZESZZBSVOYWAEF-UHFFFAOYSA-N 466.506 5.480 0 50 JKAA O=C1Nc2ccc(F)cc2[C@]12Nc1ccccc1-c1nnc(SCc3ccccc3Cl)nc1O2 2978045 FWARKQAKPIPKQZ-XMMPIXPASA-N 491.935 5.233 0 50 JKAA biogenic CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1 2985320 VYONPMJNDGQQKV-UHFFFAOYSA-N 475.639 6.577 0 50 JKAA CSc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccco3)c(-c3ccc(Cl)cc3)nc2c1 11912861 WSLSRSFECJHJJT-QFIPXVFZSA-N 493.028 6.692 0 50 JKAA O=C(NC[C@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1)c1cccc(Cn2cccn2)c1 12125631 ZSQIFBQCLZZZSY-RUZDIDTESA-N 478.527 5.019 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 12149290 YUIDJTMZUHFLKQ-HHHXNRCGSA-N 458.602 5.118 0 50 JKAA O=C(Nc1cccc(N2CCC(NCC[C@@H](c3ccc(F)cc3)c3ccco3)CC2)c1)c1ccncc1 12243012 STHSDPFCZWRXFM-NDEPHWFRSA-N 498.602 5.847 0 50 JKAA COc1cccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2C[C@@H](O)c2ccccc2)c1 12371616 GUARAXQXNDYUND-GDLZYMKVSA-N 485.587 6.879 0 50 JKAA COc1ccc(CSc2nnc([C@@H](Cc3ccccc3)NC(=O)/C=C/c3cccs3)n2C)cc1 15072131 CSBSSTIPJYRCNB-WOOPDLCSSA-N 490.654 5.291 0 50 JKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3cc4ccccc4cn3)C2)cc1Cl 15073565 PGIRMEHCJJFIST-QGZVFWFLSA-N 451.954 5.168 0 50 JKAA C[C@@H]1CCc2c(-c3nnc(SCc4csc(-c5ccc6c(c5)OCO6)n4)n3C)csc2C1 20568871 ZUEOJONFECQUPC-CYBMUJFWSA-N 482.656 5.813 0 50 JKAA COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)c1 20604610 AEXOFOGMYMFKBM-UHFFFAOYSA-N 461.871 6.144 0 50 JKAA Cc1cccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)c1 100146113 IARODTSBDSDKLW-PVFTVIPPSA-N 477.986 5.096 0 50 JKAA CCOC(=O)C1=C(C)N2C(=NC3=C(C[C@H](C)C/C3=C\c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)S1 229263281 FRVQCCCBFWYKDX-MZGKSPOESA-N 492.591 6.987 0 50 JKAA O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 239090917 HKHQXBVGOCUPMG-XSAAJHIVSA-N 490.559 5.138 0 50 JKAA Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(Cl)cc2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2S3)c1 245241759 OIABOPRIYUXOBS-YTQSOXLISA-N 497.085 6.163 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253497486 HBNDZPJHNAAEAB-XMDLNTBBSA-N 473.698 7.564 0 50 JKAA C[C@H]1CCc2cc(F)cc3c(O)c(Cc4c(O)c5c6c(cc(F)cc6c4O)CC[C@H]5C)c(=O)n1c23 390834972 YLGBEUPDIBQUFV-OLZOCXBDSA-N 477.507 5.697 0 50 JKAA CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 1772575812 DZGPABRJOFXDMS-DEOSSOPVSA-N 491.588 5.378 0 50 JKAA COc1ccc(C(=O)Nc2sc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)nc2-c2ccccc2)cc1 1857799490 GLFAWUGBHLKRKR-YADHBBJMSA-N 469.566 5.813 0 50 JKAA CC(C)c1cc(S(=O)(=O)Nc2cc(C3CC3)nn2-c2ccccc2)ccc1Br 2325842259 SHYBXAWAMDRBLL-UHFFFAOYSA-N 460.397 5.436 0 50 JKAA Fc1ccc(-c2noc(CNc3ccc(Oc4ccc(F)c(Br)c4)cc3)n2)cc1F 2325878238 INNDNPOUELKDPS-UHFFFAOYSA-N 476.252 6.321 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc(OC)c2OC)sc2c1CC[C@@H](c1ccccc1)C2 673439 ZUKFPHQXSZJZFJ-QGZVFWFLSA-N 465.571 5.467 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4SC)c(Cl)c3N2)cc1 675022 PPEIPNWONOEWKL-WBVHZDCISA-N 496.942 6.180 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1 1008228 UKVSXDNCRFQUBR-NDENLUEZSA-N 452.919 5.583 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c(C)c1 1111099 DUKNXFDZJDBPQF-UHFFFAOYSA-N 462.493 5.684 0 50 JKAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1 1173230 UTZNAYXFXZWBPE-UHFFFAOYSA-N 467.978 5.506 0 50 JKAA aggregator O=c1oc(CCCCc2nc3sc4c(c3c(=O)o2)CCCC4)nc2sc3c(c12)CCCC3 1786722 KAARDOKRVMATSL-UHFFFAOYSA-N 468.600 5.135 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Cl)cc23)cc1 2317996 ZRPQKYWZEFYWJG-UHFFFAOYSA-N 450.321 6.557 0 50 JKAA COc1ccc(-n2c(S)nnc2-c2cccc(COc3ccc(C(C)C)cc3)c2)c(OC)c1 2793502 XALZYOGWYBVQHH-UHFFFAOYSA-N 461.587 5.943 0 50 JKAA COc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)COc4ccccc4)ccc32)cc1OC 2812156 XMEQZJUKKMAHTR-UHFFFAOYSA-N 487.552 5.397 0 50 JKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nnc(C)s1 2829893 OECYYTMBHJYUJJ-UHFFFAOYSA-N 467.688 5.749 0 50 JKAA CCOc1cc(C(=O)Nc2ccccc2I)ccc1OCc1ccccc1 2836228 YNZQBQCGGNTIBF-UHFFFAOYSA-N 473.310 5.521 0 50 JKAA CCOC(=O)CSc1nnc(Cc2ccc(OC(C)C)c(Cl)c2)n1Cc1ccccc1 2860644 MSQPHVXUBMEVBC-UHFFFAOYSA-N 459.999 5.013 0 50 JKAA O=C(NCc1c(OC(=O)c2ccc(Br)cc2)ccc2ccccc12)c1ccccc1 2885462 MAJAJWNBQBSULQ-UHFFFAOYSA-N 460.327 5.752 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc(OCC)c1OCC 2965404 GFEPKXYSCJCNOJ-UHFFFAOYSA-N 480.948 6.597 0 50 JKAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3sc4ccccc4c3Cl)o2)cc1 8915668 KJBWDHPSUBBAGS-UHFFFAOYSA-N 473.963 5.512 0 50 JKAA Clc1ccccc1CN1CCC(c2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)CC1 11816138 YKMDLLXSNHAFOG-HSZRJFAPSA-N 483.081 5.631 0 50 JKAA CCOc1ccccc1CN1CCC([C@@H](Cc2ccccc2)N(CC)C(=O)C2CCOCC2)CC1 11840656 LRCCMMIXRMTCED-MUUNZHRXSA-N 478.677 5.184 0 50 JKAA O=S(=O)(c1ccc(F)c(F)c1)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 11975895 YXXUIDCVGCHZPG-FQEVSTJZSA-N 493.597 5.018 0 50 JKAA COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@]32C)cc1 12402530 CLMOVBXGSYWPNR-FBLLAGFSSA-N 483.351 5.443 0 50 JKAA O=C(O)[C@@H]1CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1 13729397 GQOXLOYEVUXHAO-QGZVFWFLSA-N 475.429 5.627 0 50 JKAA CSc1nc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)cs1 14977918 ZSKDLOORPDSIHE-OAQYLSRUSA-N 485.700 5.162 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cc3ccccc3[nH]2)CC1 15067904 SPPWNGGXUDJJNU-SANMLTNESA-N 475.633 5.964 0 50 JKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)[C@H]1CCc3ccccc3[C@@H]1N2 16293176 ABOFHXYHCQUULX-VDGAXYAQSA-N 496.411 5.867 0 50 JKAA COC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)c1cc(-c2ccc(OC)cc2)on1 20551440 VJNDQLCCTWQJAN-HNNXBMFYSA-N 462.527 5.602 0 50 JKAA COc1cc2cc(CNCc3ccccc3Cl)c(=O)n(CC3CCCCC3)c2cc1OC 23129197 KYEYHPYFBYHEBJ-UHFFFAOYSA-N 454.998 5.542 0 50 JKAA CC(=O)Nc1ccc(CN2CCC[C@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)cc1 23338966 SXIOCTCEPIKTDD-QHCPKHFHSA-N 481.575 5.683 0 50 JKAA CC1(C)CCC(C)(C)c2cc(C3(c4ccc5cc(C(=O)O)ccc5c4)SCCS3)ccc21 78938221 DPVGXUNWCVEIGT-UHFFFAOYSA-N 462.680 7.568 0 50 JKAA in-vitro COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@]3(c3ccccc3)C2=O)cc1 245242239 PAOUSIQTYVKBIL-WWDWLDGVSA-N 476.532 5.068 0 50 JKAA COc1ccc([C@@H]2[C@@H]3C(=O)c4ccccc4[C@]3(O)[C@](O)(c3ccccc3)[C@H]2c2ccccc2)cc1 248246512 MHKQZXSVQZIDFQ-WOOLYZHOSA-N 462.545 5.164 0 50 JKAA COc1ccc2occ([C@H]3CC(=O)Oc4c3c(C)cc3oc(=O)cc(-c5ccccc5)c43)c(=O)c2c1 253400675 FCCJYXCBERYDFG-LJQANCHMSA-N 480.472 5.324 0 50 JKAA biogenic CCc1cc2c(-c3ccccc3)cc(=O)oc2c(-c2ccno2)c1OCc1ccc(Cl)cc1 823508218 SQMZJWLBXNQNBV-UHFFFAOYSA-N 457.913 6.910 0 50 JKAA CC[C@@H](Sc1nnc2c(n1)[C@H](C)c1ccccc1-2)C(=O)Nc1nc(-c2ccccc2)cs1 1772491220 SGPRAIBAUONMBL-AUUYWEPGSA-N 459.600 5.637 0 50 JKAA CCCc1ccc(C(=O)[C@H]2[C@H]3C=Cc4ccccc4N3[C@@H](C(C)=O)[C@@]23C(=O)Nc2ccccc23)cc1 1772492415 HTZIBWXNOYISAH-FETMTJHBSA-N 476.576 5.201 0 50 JKAA Cc1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)sc2NC(=O)c2ccccc2)cc1 1775975898 LZYDOBQUUGGTFV-UHFFFAOYSA-N 480.564 7.969 0 50 JKAA Cc1nc2ccc3nc(NC(=O)N4CCCc5oc(Br)cc5C4)sc3c2s1 1875327762 KGCSPDJYNMCWRU-UHFFFAOYSA-N 463.382 5.550 0 50 JKAA Cc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)NCc4ccc(Cl)c(Cl)c4)c3N2)cc1 650951 UALCOCHCYPZBGP-OALUTQOASA-N 465.331 5.791 0 50 JKAA O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@H]1Sc1ncccn1)c1ccc(Cl)cc1 921807 YUSYZMOUGDECMP-LEWJYISDSA-N 453.976 5.150 0 50 JKAA aggregator Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 1059389 TYPAZDQDXIYARZ-UHFFFAOYSA-N 454.338 6.972 0 50 JKAA COc1c(C(=O)NC(=S)Nc2cccc3ncccc23)cc2ccccc2c1Br 1066349 AWHWAZXGJSOKNE-UHFFFAOYSA-N 466.360 5.286 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 1118827 JYXAUJZHTIPKOR-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA CCOc1cc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc(OCC)c1OCC 1164863 FUVIJWZBNXHAKH-UHFFFAOYSA-N 461.518 5.647 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)c(Cl)c3N2)cc1 1215165 WROHYMPRAIAMCT-HKUYNNGSSA-N 490.913 5.798 0 50 JKAA COc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)[C@H](c3nc4ccccc4[nH]3)C2)cc1 1220040 SAFWHCKQDVCNDQ-QFIPXVFZSA-N 475.346 5.326 0 50 JKAA O=C(Cc1cccc2ccccc12)N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl 1232966 OUFSESIJWLEOSH-IBGZPJMESA-N 466.821 5.181 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)cc1 2985634 JBYIWRFONACQIC-UHFFFAOYSA-N 479.989 6.372 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(C(F)(F)F)ccc2Cl)cc1 3832572 PQVIGMWKSZMHLV-UHFFFAOYSA-N 492.910 6.155 0 50 JKAA CC[C@H](C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 8454408 DXNDXOMPUMQFGM-BIMULSAOSA-N 479.728 5.488 0 50 JKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc(C)cc3)cs2)cc1OC 8872928 UDINWZFLEXOCBI-DEOSSOPVSA-N 490.028 7.145 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2cnc3ccccc3c2)C1 12386247 XMBKYTIJVIJGOC-KRWDZBQOSA-N 451.954 5.168 0 50 JKAA Cc1ccc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)s1 14950815 FVCQIUADWGFFOA-HSZRJFAPSA-N 453.579 5.639 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3n2)cc1C 19760015 BXUWPZLCZUMIAB-DHZHZOJOSA-N 461.609 5.990 0 50 JKAA Cc1noc(C)c1COc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1 20616249 RTCKNRKONGISRZ-UHFFFAOYSA-N 474.388 5.135 0 50 JKAA CCc1cc([C@H]2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)on1 21719381 CWIQGBYOYVQIPA-OAHLLOKOSA-N 461.469 5.004 0 50 JKAA CCCN1CC2=C(NC(S)=N[C@@H]2c2cccc3ccccc23)/C(=C/c2cccc3ccccc23)C1 55028194 CCBFBQSLGTZNJH-FTDJXNPMSA-N 475.661 6.986 0 50 JKAA CCSc1ccccc1N1CCN(CCCN2C(=O)C[C@H](c3cccc4ccccc34)C2=O)CC1 96027646 HJCGEPGKTULEQW-RUZDIDTESA-N 487.669 5.007 0 50 JKAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 101266977 XJESGUOVKGXOEP-CALCHBBNSA-N 465.764 5.379 0 50 JKAA C[S@@](=O)C(C(=O)Nc1ccccc1-c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 101358573 UOPQAGPEGJJZOT-UMSFTDKQSA-N 468.578 5.345 0 50 JKAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@]3(c3ccccc3)C2=O)c1 239412343 SOTFIHHJHUBBKJ-HRHHFINDSA-N 476.532 5.068 0 50 JKAA O=C(O)[C@@H]1CCCC[C@@H]1NCCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@H]1C(=O)O 247386999 KKFVLVJTNDFPHI-YCAMKHIRSA-N 480.690 5.128 0 50 JKAA C[C@]1(O)CCOC2(CCN(C(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)CC2)C1 1704301358 WHFYNTHJMADMCT-VWLOTQADSA-N 450.966 5.091 0 50 JKAA Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)cc1 1775975896 LZVRHRAVCSZSTR-WUFINQPMSA-N 479.624 7.015 0 50 JKAA CC(C)(C)c1cccc([C@@H](NC(=O)[C@@H]2COc3ccc(O)cc3O2)c2ccc(Cl)cc2)c1 1875343162 SBKFBASRSNELMS-ZEQRLZLVSA-N 451.950 5.389 0 50 JKAA Cc1ccc(Oc2ncccc2-c2noc(-c3ccc4ncsc4c3)n2)c(Br)c1 2325776705 NEVRGVZAGILNFH-UHFFFAOYSA-N 465.332 6.272 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCc2ccco2)cc1 1108774 JMRLNFAMJMGKAM-UHFFFAOYSA-N 495.000 5.567 0 50 JKAA COc1cc(NC(=O)[C@H](C)Oc2ccccc2)c(Cl)cc1NC(=O)c1ccc(Cl)cc1 1192360 ZJCKIZSHPFNJBW-AWEZNQCLSA-N 459.329 5.660 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 1476581 YSEMRZKFARNYMZ-UHFFFAOYSA-N 470.385 5.675 0 50 JKAA C(=C/c1ccccc1)\CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1 1794175 INNLNVLETCTPAA-FMIVXFBMSA-N 472.664 6.975 0 50 JKAA COC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCCCC2 2793254 SURVAKILOGSCPI-UHFFFAOYSA-N 496.539 5.703 0 50 JKAA O=C(C[C@H](Nc1cccc(Cl)c1Cl)C(=O)OCC(=O)c1cccs1)c1ccccc1 2818874 KRVDTCZUGXBHLF-KRWDZBQOSA-N 462.354 5.535 0 50 JKAA aggregator CCc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 2837163 MNEGJLMWWKIJST-UHFFFAOYSA-N 477.033 6.113 0 50 JKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(Br)c1 2846839 HEMJRZTWYKJIQX-UHFFFAOYSA-N 464.709 6.436 0 50 JKAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 2865454 BPAJYLFKLZHZRE-UHFFFAOYSA-N 484.577 5.384 0 50 JKAA C[C@H](NC(=O)c1cc(-c2ccccc2Cl)nc2ccc(Br)cc12)[C@H]1CCCO1 2867787 UXKIPKDPLCDKFS-YEJXKQKISA-N 459.771 5.615 0 50 JKAA O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1cc(Br)ccc1Cl 2872003 GJGIVLJNERUQPL-UHFFFAOYSA-N 487.250 5.873 0 50 JKAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cc(I)ccc1Cl 2936939 MNBNPCSWWTXNKS-UHFFFAOYSA-N 490.684 5.711 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 3121475 BLJUSFWIFCEPKR-FSNWXROXSA-N 472.121 6.297 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)COc1ccc(Cl)cc1Cl)CC2 8834370 MAUQDALOJIUMQR-RUZDIDTESA-N 472.368 5.564 0 50 JKAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3csc(-c4cccs4)n3)C2)c1 11813912 WYUJNBHYWJBYNX-LJQANCHMSA-N 460.628 5.965 0 50 JKAA COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1 12417586 BDCIODHIWPOJGU-CYBMUJFWSA-N 492.428 6.463 0 50 JKAA Cc1ccc([C@@H](C)CCN2CCC3(CC2)C(=O)N(CC(C)C)C(=O)N3Cc2ccccc2)o1 14743645 KVVINRUJOMAAJH-NRFANRHFSA-N 451.611 5.037 0 50 JKAA O=C(CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCC(c1ccccc1)c1ccccc1 14999647 NJQQIDYRKZHPRK-MUUNZHRXSA-N 461.005 5.260 0 50 JKAA CC(=O)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c1 16361203 VDBWEOUANCGRNQ-UHFFFAOYSA-N 451.548 5.259 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(C(F)(F)F)cc1)CC2 16672219 AGYGEYOKGBEOMJ-DEOSSOPVSA-N 461.911 6.524 0 50 JKAA CN1CCN(c2nc(-c3cccs3)ccc2C(=O)NC2c3ccccc3-c3ccccc32)CC1 19144367 QCQADFKHGQKXSZ-UHFFFAOYSA-N 466.610 5.062 0 50 JKAA Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(C(=O)Cc1ccsc1)C2 20202004 SIRIMAJCGXZHKE-NRFANRHFSA-N 463.599 5.103 0 50 JKAA Cc1ncsc1/C=C1\CCC[C@@H]2C1=NN(C(=O)c1scnc1C)[C@H]2c1scnc1C 20602242 PNIUCFHDIMNVIK-SMODISSLSA-N 455.634 5.418 0 50 JKAA O=C(c1ccccc1)c1c(-c2ccccc2)c(C(=O)c2ccccc2)n2ccc3ccccc3c12 25579597 VMXLYRCEDCOSQI-UHFFFAOYSA-N 451.525 7.222 0 50 JKAA CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1[C@@H](c1ccccc1Cl)c1c(C)nn(-c2ccc(C)cc2)c1O 100500960 ITLOXLOWQQJSPT-XNMGPUDCSA-N 499.014 6.327 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2ccc(C(F)(F)F)cc2)C(=O)N1Cc1ccccc1 136256482 GHNHHSUJFYEXIG-FDFHNCONSA-N 486.877 5.406 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3)C2)c1 170615691 OJGFRYKDFQHTIP-LJQANCHMSA-N 455.308 5.051 0 50 JKAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3Cl)C2)c1 170615714 ZLNNSGHAVHGPMX-XMMPIXPASA-N 470.978 5.206 0 50 JKAA COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 226325801 CSBNJXPGMPRBHA-DFBJGRDBSA-N 494.931 5.306 0 50 JKAA biogenic COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@H](C)CCCC(=O)CCCC=C4)cc1O 254382015 VCMBEXOPWDHANP-UZLBHIALSA-N 494.540 5.029 0 50 JKAA C[C@@H](CCC(=O)NCc1ccncc1)[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 334162082 NWKYELOPIHPQSE-CWGVGEELSA-N 482.709 5.105 0 50 JKAA O=C(Nc1nnc(-c2ccc(Oc3ccc(Br)cc3)cc2)s1)c1ccc(F)cc1 1857800854 XAQVZYDBAKAEPG-UHFFFAOYSA-N 470.323 6.151 0 50 JKAA CCS[C@H](C)c1nc(-c2cc(F)cc(F)c2)nn1-c1ccc(S(=O)(=O)C(F)F)cc1 1875348718 ZVDMZUHHXDAQEA-LLVKDONJSA-N 459.490 5.023 0 50 JKAA O=C(Nc1ccc(OCc2cn3ccccc3n2)cc1)c1cc(-c2ccc(Br)cc2)[nH]n1 1875353242 NKFCSVIMEUEQFU-UHFFFAOYSA-N 488.345 5.318 0 50 JKAA C[C@](C(=O)N1C[C@@H]2CCCN2c2ccc(Br)cc21)(c1ccccc1)C(F)(F)F 2325817641 JDRZDONJWOGRFP-OXJNMPFZSA-N 453.302 5.285 0 50 JKAA Cc1ccccc1CNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 1110239 FYWXAEUXYWHZFT-UHFFFAOYSA-N 470.594 5.321 0 50 JKAA O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)Nc1nc(-c2ccccc2)cs1 1192243 GLZHGTXSAFLFES-IUXPMGMMSA-N 490.393 5.792 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CC[C@@H](C(C)(C)C)C2 2182411 BZFAQGHEVQCMCJ-GOSISDBHSA-N 477.630 6.197 0 50 JKAA O=c1c2ccccc2nc(SCc2c(Cl)cccc2Cl)n1-c1ccc(Br)cc1 2258472 MKDXLFJJHZFGQQ-UHFFFAOYSA-N 492.225 6.747 0 50 JKAA CCCCOc1ccc(NC(=O)CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)cc1 2321346 GDHDESULDAHWHR-UHFFFAOYSA-N 476.577 5.983 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 2375443 WRDQJHVWEQTJEZ-GJZGRUSLSA-N 488.819 6.468 0 50 JKAA C[C@@H](NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1 2873254 BFXVRSAUQUJLPW-GOSISDBHSA-N 463.006 5.481 0 50 JKAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)cc3N2)c1 2876408 RUXPMPYXJKRNGJ-NQIIRXRSSA-N 456.468 5.145 0 50 JKAA COc1cc2c(-c3ccccc3)nc3c(c(-c4ccccc4)nn3-c3ccccc3)c2cc1OC 2934106 NFHHYLILBSGGFP-UHFFFAOYSA-N 457.533 6.925 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1 2985849 IFQBXXSCRJZXRN-UHFFFAOYSA-N 486.380 6.245 0 50 JKAA O=c1/c(=C/c2cc(Cl)cc(Cl)c2OCc2ccc(Cl)cc2)sc2nc3ccccc3n12 6460711 LAPFERBMZJVKLA-JMIUGGIZSA-N 487.795 5.996 0 50 JKAA Brc1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccccc3)[nH]2)cc1 8617123 JWROABAJVCYNBM-UHFFFAOYSA-N 454.165 6.936 0 50 JKAA Cc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)/C=C/c3cccs3)CC2)cc1 12246147 JKNRLZUHRAGZON-OUKQBFOZSA-N 457.599 5.862 0 50 JKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](Sc1ccccc1)c1ccccc1 12649962 BDPVDELGRQZPHU-LJQANCHMSA-N 455.423 7.196 0 50 JKAA c1ccc(Cn2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3cccc4ncccc34)CC2)cc1 14979831 WFVVDDVKRBFZCZ-VWLOTQADSA-N 499.684 5.525 0 50 JKAA O=C(c1ccc(N2CCCCC2)cc1)N1CC[C@H]2[C@H](CCC(=O)N2CCC2CCCCC2)C1 14994665 RJLZLKLMSDIQDE-RSXGOPAZSA-N 451.655 5.100 0 50 JKAA Fc1ccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)c(F)c1 15001725 LLBRFKHJJQJLLN-HSZRJFAPSA-N 484.616 5.255 0 50 JKAA CN(Cc1ccc(F)cc1F)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 15003552 CPWHNALLWMEUQI-UHFFFAOYSA-N 471.964 5.518 0 50 JKAA CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)cc1 16345346 RSOSWCLXFXTLKV-MRXNPFEDSA-N 471.406 5.208 0 50 JKAA CC(C)(C)c1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 17138047 KXMXAVLDXLNGKQ-UHFFFAOYSA-N 451.379 6.365 0 50 JKAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 19800165 YNBDOTRLXNLKKP-UHFFFAOYSA-N 469.843 5.200 0 50 JKAA CO[C@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@@]1(C)O 26892120 WYPCSQZGBZNWBF-MXEMCNAFSA-N 496.214 5.525 0 50 JKAA CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 30819561 VJSGNJOUWWMJDE-VWLOTQADSA-N 459.542 5.184 0 50 JKAA in-vitro CC(C)(C)OC(=O)NCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 44831660 CLFMIWUWBOOJLY-QHCPKHFHSA-N 482.577 5.063 0 50 JKAA COc1ccc2cc(CN[C@@H](C)c3nc4ccccc4[nH]3)c(-c3ccc(OC)c(OC)c3)nc2c1 53523497 FTNHJUCRIMYGRS-KRWDZBQOSA-N 468.557 5.655 0 50 JKAA Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 169620750 QSTZEKRXQRQJSR-DJUAPZDMSA-N 473.998 5.255 0 50 JKAA COc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4ccc(C)cc4[nH]c3=O)=NN2C(C)=O)cc1 170618905 RADHGLNRGVKQRD-VWLOTQADSA-N 451.526 5.210 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccccc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1 239358438 NHHSGYLUOJJYCZ-URXFXBBRSA-N 463.331 5.210 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1 245253864 HWGSWSJAAHENHX-CUNXSJBXSA-N 494.975 6.007 0 50 JKAA CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C 253532698 YFNPVWRSYRXVRN-RSWSFMATSA-N 485.709 5.303 0 50 JKAA CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 257622339 XLPAINGDLCDYQV-HBJXXWBWSA-N 454.695 7.752 0 50 JKAA endogenous,in-man c1ccc2c(-c3ccc(Nc4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)cccc2c1 1857523192 IKVVKCFJISVVKN-UHFFFAOYSA-N 461.564 9.817 0 50 JKAA C[C@H](CCC(=O)Nc1ccccn1)[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 1857525544 GOJBEOINRRYZJJ-HXGZLRGXSA-N 468.682 5.427 0 50 JKAA Cc1cc(=O)c(C(=O)N2CC[C@H](c3cccc(F)c3)C2(C)C)nn1-c1ccccc1C(F)(F)F 1875279461 JVLFRAPIUHKTOS-GOSISDBHSA-N 473.470 5.107 0 50 JKAA Cc1c(-c2ccccc2)c(=O)oc2cc(O[C@@H](C)c3nnc(-c4ccc5ccccc5c4)o3)ccc12 1875351823 KMQBKZZVTJOYSS-IBGZPJMESA-N 474.516 7.112 0 50 JKAA C[C@@H](CC(=O)N1CCC(NC(=O)C[C@@H](C)c2ccc(F)c(F)c2)CC1)c1ccc(F)c(F)c1 1875378787 KFUGXRVXYNLYIO-CVEARBPZSA-N 464.503 5.038 0 50 JKAA Cc1ccc(-c2noc(CN3CCN([C@@H](C(=O)Nc4cc(C)ccc4C)c4ccccc4)CC3)n2)cc1 2325725271 HRZVBXKZZWCHQU-MUUNZHRXSA-N 495.627 5.159 0 50 JKAA N=c1ncc([C@H]2CCCCN2C(=O)c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)c[nH]1 2325879299 PWCMNMVTVHBIBE-HXUWFJFHSA-N 485.375 5.207 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1cccc(C(F)(F)F)c1 980308 PUUXBMAVEFHQOX-UHFFFAOYSA-N 494.560 5.402 0 50 JKAA CCCC(=O)Nc1c(C(=O)N[C@@H](C)Cc2ccccc2)sc2nc3c(cc12)COC(C)(C)C3 1060120 BMRJJXIUMMLHOS-INIZCTEOSA-N 465.619 5.247 0 50 JKAA CSc1nc(SCC(=O)N[C@H](C)Cc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 1068198 LNCBDRNPISNYHP-CQSZACIVSA-N 473.689 5.104 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ncn(Cc4cccc(C)c4)n3)c3ccccc3n2)cc1OC 1073709 KJSVHYULWQEMTA-UHFFFAOYSA-N 479.540 5.120 0 50 JKAA Cc1cccc(C(=O)Nc2c(C(=O)Nc3ccc(Br)cc3)cnn2-c2ccccc2)c1 1151805 USTGZVJPBAZZKR-UHFFFAOYSA-N 475.346 5.448 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1 1162315 PQGDUTJLZGWRQE-UHFFFAOYSA-N 485.831 5.065 0 50 JKAA C[C@@H]1C[C@@H](N(C(=O)c2ccc(Cl)cc2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 1179743 KGYWRBHKJVRKEV-KBMIEXCESA-N 470.956 6.760 0 50 JKAA O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O 1234958 SQKLRNLUIFMZJC-UHFFFAOYSA-N 462.461 5.105 0 50 JKAA C[C@H](Sc1ncnc2sc3c(c12)CCCC3)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 1789795 CRNOGVDVWHQQFZ-JTQLQIEISA-N 471.957 6.362 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3)nc2c1 1840362 JDJGHOINIOIHKT-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2cccc(Br)c2)nc2ccccc12 2081267 NNXIXTSGKJMAEG-UHFFFAOYSA-N 471.276 6.935 0 50 JKAA Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(Br)c1 2737195 HQMNAIOEBXGFFB-UHFFFAOYSA-N 451.751 6.878 0 50 JKAA Cc1sc(NC(=O)[C@@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)c(C(N)=O)c1-c1ccc(F)cc1 2772984 CZKFTCLVZZGNAK-VQTJNVASSA-N 450.579 6.001 0 50 JKAA Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccccc4I)c3)oc2cc1C 2965611 CRCDPWWXOLZONY-UHFFFAOYSA-N 482.321 6.277 0 50 JKAA O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1ccc(OC(F)(F)F)cc1 3627273 VTNREODIQDUPRS-UHFFFAOYSA-N 487.865 5.644 0 50 JKAA COc1cc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc(OC)c1 8448094 AMGLNOKKFMMSAK-UHFFFAOYSA-N 462.615 5.049 0 50 JKAA CCc1ccc(NC(=O)N2CCN(c3nnc(C)c4c(C)n(-c5ccc(Cl)cc5)nc34)CC2)cc1 8604094 NWBFKLIMERXVBG-UHFFFAOYSA-N 490.011 5.002 0 50 JKAA O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1ccc(Br)o1 9553939 LSQGITPGLFKGDV-UHFFFAOYSA-N 473.151 5.798 0 50 JKAA O=C(CCCc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)C2(c3ccc(Cl)cc3)CC2)C1 11814074 SYALYWWEAQBKAE-RDGATRHJSA-N 465.037 5.234 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)CC2CCCC2)nc1CNC(=O)c1ccc2ccccc2n1 12055071 IXVMTFOWTGBVAJ-UHFFFAOYSA-N 468.557 5.647 0 50 JKAA COc1cc([C@H]2CCN(Cc3cccc(OCCO)c3)c3ccccc3S2)cc(OC)c1OC 12135505 ALCJTHWMCSJFTM-RUZDIDTESA-N 481.614 5.327 0 50 JKAA Cc1c(C(=O)N[C@H](C)c2ccco2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12278863 CUZIAZLMUQWBAO-GOSISDBHSA-N 476.602 5.244 0 50 JKAA Cc1ccc([C@@H]2Cc3c(C(=O)N[C@@H]4CCOC4)c(=O)cc(C)n3-c3ccc(Cl)cc3S2)s1 12331115 AIZVUMHWRSQZJK-ZHRRBRCNSA-N 487.046 5.077 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 12374975 QCCRYBGHQQBKEP-QQDBZZJKSA-N 499.002 6.205 0 50 JKAA O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1)OCc1ccccc1 12376222 PGFYWEGUHANEKF-HHHXNRCGSA-N 499.611 5.225 0 50 JKAA COC(=O)CCSCc1ccc(-c2onc(C)c2NC(=O)O[C@@H](C)c2ccccc2Cl)cc1 13918961 HHVJBROTJWPHHX-INIZCTEOSA-N 488.993 6.409 0 50 JKAA in-vitro COc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1ccccc1OC)N1NC=NC1=N2 25575352 OIODIVAEPSRRCX-LOSJGSFVSA-N 472.932 5.161 0 50 JKAA O=C(CSCC(=O)N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1 44583725 BUESTOLSNRTEQW-UHFFFAOYSA-N 476.771 6.708 0 50 JKAA C(=C/c1cc(/C=C/c2ccccc2)c(/C=C/c2ccccc2)cc1/C=C/c1ccccc1)\c1ccccc1 71784959 ZEBILWOZHUEMFZ-OBCUGYALSA-N 486.658 10.368 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)C(=O)[C@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21 100721654 JCMZHKDSHQCMEQ-RPLLCQBOSA-N 497.934 5.720 0 50 JKAA CC1(C)CC(O)=C[C@@]2(C1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 100729294 PRHICMFHGQFLPI-REWPJTCUSA-N 457.343 6.090 0 50 JKAA CCOc1c(Cl)cc(C(=O)N[C@@H](c2nc(-c3ccc(OC)cc3)no2)C(C)C)cc1Cl 238950397 XXGYNBHBNOMWJC-GOSISDBHSA-N 464.349 5.578 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239248109 YBQPGWOYHUSZTJ-OPLYSGQSSA-N 486.877 5.169 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(F)c(Br)c2)c1 248251909 PXCIIVRKPQMGEJ-GMAHTHKFSA-N 453.311 5.839 0 50 JKAA O=C(Nc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2)cc1)C1CCCCC1 952994303 YXJHDQIOBSEYKV-DNQXCXABSA-N 464.562 5.827 0 50 JKAA CC[C@H](NC(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12)[C@@H](O)c1ccc(C(F)(F)F)cc1 1875351583 BBHZVFSDLVJFMU-RDPSFJRHSA-N 467.491 6.487 0 50 JKAA Cc1cc(=NC(=O)NC[C@H](O)c2ccc(-c3ccccc3)cc2)c2cc(Br)ccc2[nH]1 1875351660 DWXYWTZKACIORT-DEOSSOPVSA-N 476.374 5.250 0 50 JKAA CN1CCCC(C)(C)[C@H]1CNC(=O)c1cc(/C=C/c2cccnc2)nc2ccc(Br)cc12 2325855736 MXYVKFAHJLONDU-RXVLNYDTSA-N 493.449 5.413 0 50 JKAA CCN(CC)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 626494 AHLOLDXAJANKQP-OAHLLOKOSA-N 454.206 5.022 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 648183 YUJCWCPJZGIHDN-DOTOQJQBSA-N 499.718 6.212 0 50 JKAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)c(C)c1 673790 PSIYZBPROBJGFJ-UHFFFAOYSA-N 458.967 5.084 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 681653 CBGUCVPMFYHJAA-SJORKVTESA-N 499.718 6.212 0 50 JKAA Cc1oc2cc(OC(=O)[C@@H](C)NC(=O)OCc3ccccc3)ccc2c(=O)c1Oc1ccccc1 934340 KETLJTJLAIMHPG-QGZVFWFLSA-N 473.481 5.114 0 50 JKAA COc1ccc(-n2sc3c(c2=S)-c2cc(C)ccc2N(Cc2ccccc2)C3(C)C)cc1 1825435 SVIBHLQZKMBRAM-UHFFFAOYSA-N 458.652 7.508 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc1 2224221 ZBCZKQRWATYLTG-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA COc1cccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Br)c2)c1 2542278 JMSFZLIYMHEQKG-DNQXCXABSA-N 487.357 5.262 0 50 JKAA Cc1cccc(C(=O)N[C@@H](Oc2c(Cl)cc(Cl)cc2Cl)C(Cl)(Cl)Cl)c1 2702002 XVXVMYNFMDZOBC-HNNXBMFYSA-N 461.987 6.460 0 50 JKAA CCOc1ccc(CCn2c(Cn3c4c(c5ccccc53)CCCC4)n[nH]c2=S)cc1OCC 2791973 RTJJHUXGKNZLIB-UHFFFAOYSA-N 476.646 5.863 0 50 JKAA COc1ccc(-c2oc3ncn4nc(-c5ccc(F)cc5)nc4c3c2-c2ccc(OC)cc2)cc1 2815542 KWUJQTXJMABJPZ-UHFFFAOYSA-N 466.472 6.028 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1C 9031516 LEBTWXNSMQASBE-SANMLTNESA-N 488.588 5.216 0 50 JKAA COC(=O)c1sc2nc(CN3CCC[C@@H](C)C3)ccc2c1NC(=O)c1c(F)cccc1Cl 11787098 RBXLNBQDOMWAMJ-CYBMUJFWSA-N 475.973 5.360 0 50 JKAA COc1ccccc1OCCCn1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1=O 16193058 LVCBOZFUFVUEAT-UHFFFAOYSA-N 455.341 5.848 0 50 JKAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(C3CCCCC3)cc2)CC1 16425497 SUSSSQWDNKUKOB-UHFFFAOYSA-N 484.040 5.464 0 50 JKAA Clc1ccc(Cn2ncc3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc32)cc1 19807843 ISSJSRGIKKVMEV-UHFFFAOYSA-N 495.030 5.440 0 50 JKAA Cc1cc(OCc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)c(C(C)C)cc1Cl 19854901 UMSWMXSJYALJMA-UHFFFAOYSA-N 484.069 6.163 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1 22204224 ARRWTNIVYRHUMT-IBGZPJMESA-N 469.465 5.029 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)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]2C1 35570683 RWNHLTKFBKYDOJ-JEERONPWSA-N 488.709 5.177 0 50 JKAA biogenic,in-vitro O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 136141114 HKWRSWSGKMZKGC-PWRODBHTSA-N 473.743 5.698 0 50 JKAA Clc1ccc(-c2nc(N3N=C(c4ccccc4)C[C@@H]3c3cccs3)nc3ccccc23)cc1 170614203 GHYLIJFAEKZUCJ-XMMPIXPASA-N 466.997 7.367 0 50 JKAA CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)c1ccccc1 229900741 HZMGDBXWKWDBIZ-AWJLRTIGSA-N 480.947 6.658 0 50 JKAA CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 245310362 ILMPGOMHZRFJFW-DNVJHFABSA-N 483.351 5.443 0 50 JKAA C[C@@H]1CCCCCCCC=Cc2cc(OCc3ccc(Cl)cc3Cl)cc(O)c2C(=O)O1 254399807 KCGAXCZPCKNXQB-QGZVFWFLSA-N 463.401 7.581 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 257347963 AAESRQCFYVQWHO-ZAAKRUNZSA-N 470.694 6.275 0 50 JKAA CC(C)(C)c1ccc(CN(CCCC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1 725240349 OHYBJWMCSJZPRR-UHFFFAOYSA-N 471.597 6.600 0 50 JKAA COc1cc(-c2nnc(NC(=O)[C@H]3C[C@H]3c3cccs3)s2)ccc1OCc1ccccc1F 1857799130 OSWFTYHZWGCOML-SJORKVTESA-N 481.574 5.736 0 50 JKAA CC(C)(C)OC(=O)N1CCc2cc(-c3cn(Cc4cc(Br)ccc4F)nn3)ccc21 1875337256 UZCRIEZHSPGQCT-UHFFFAOYSA-N 473.346 5.193 0 50 JKAA Cc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c(C)c1 1168266 SOGHTHXDACPGMT-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c1 1174756 NYDPZOFEFBDUIE-UHFFFAOYSA-N 474.369 5.381 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 1209468 JHNJJJDKXQCDHI-UHFFFAOYSA-N 491.034 5.295 0 50 JKAA CC(C)c1ccccc1NC(=O)CSc1nnc(SCc2cccc3ccccc23)s1 2508164 WNVRTLFKKMEXPL-UHFFFAOYSA-N 465.669 6.838 0 50 JKAA Cc1c(Cl)cccc1NCc1nnc(SCC(=O)c2ccc(Cl)cc2)n1-c1ccccc1 2544708 CQKVQHSUEWUNMB-UHFFFAOYSA-N 483.424 6.470 0 50 JKAA CCCN(CCC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3ccccc3C)c12 2693340 QMHDPJBJTXBCQD-UHFFFAOYSA-N 465.644 5.669 0 50 JKAA aggregator O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccc2)CC1 2861565 PTMWYSLCWKMGHL-UHFFFAOYSA-N 465.513 5.504 0 50 JKAA O=C(CS[C@@H]1Nc2sc3c(c2C(=O)N1c1ccccc1)CCC3)c1ccc(Br)cc1 2922640 ZMIWGGFJQXVSIM-HSZRJFAPSA-N 499.455 5.971 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1cccc(OC(C)C)c1 2985074 GNUPJCJILAPGNU-UHFFFAOYSA-N 479.989 6.371 0 50 JKAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 2985548 BJGLFOFECCVIPA-UHFFFAOYSA-N 461.612 6.187 0 50 JKAA CCC[C@@H](NC(=O)Nc1c(C(C)C)cccc1C(C)C)C(=O)Nc1c(C(C)C)cccc1C(C)C 6501534 SXJWAMRXKXIDTD-AREMUKBSSA-N 479.709 8.109 0 50 JKAA CCCCOc1ccc(-c2cc(C(=O)N3N=C(C)C[C@]3(O)C(F)(F)F)c3ccccc3n2)cc1 8454848 WQBFFMFDVPQASI-DEOSSOPVSA-N 471.479 5.553 0 50 JKAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc([C@@H]3CCCCO3)s2)CC1 11766305 XKARCXNHKOJELE-NRFANRHFSA-N 453.570 5.826 0 50 JKAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)c1ccccc1Cl 11868066 QQJUTZJKTWEQFK-UHFFFAOYSA-N 459.933 5.415 0 50 JKAA O=C(c1ccoc1)N1CCC[C@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 12041418 CZHWVYADARKFKL-MHZLTWQESA-N 472.629 5.666 0 50 JKAA COC(=O)c1sc2nc(CN3CCCC[C@H]3C)ccc2c1NC(=O)c1ccccc1Cl 12152327 GWWRGFWDWSXTBA-CQSZACIVSA-N 457.983 5.363 0 50 JKAA COc1ccc(OC)c(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)c1 14953015 TWXVUDXYLWQRDA-XMMPIXPASA-N 481.614 5.208 0 50 JKAA Cc1ccc(-c2cc3c(c(OCCc4scnc4C)c2)OCCN(C(=O)[C@H]2CCCO2)C3)s1 15067656 LGBQHQSBRALZFG-HXUWFJFHSA-N 484.643 5.010 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2cccc(Cl)c2)cc1 16276082 RAXMVFPCYIHGEX-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA COc1ccc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c(OC)c1 19219490 RGVNEPBKBZHMPN-XMMPIXPASA-N 480.612 5.911 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)noc2C)C1 19229513 ZHYWVAXMJPHZTB-OAQYLSRUSA-N 485.613 5.456 0 50 JKAA COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O 20220602 GPKYAPZZLVGIPQ-XXZMUIKMSA-N 463.555 5.430 0 50 JKAA CC1(C)CC[C@@]2(CO)C(=C3C=C[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]2O)C1 31343414 QGNVMEXLLPGQEV-HSFRRAFJSA-N 472.710 5.005 0 50 JKAA CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)C(=O)O 40861882 MLNIGXYHGQLWLD-HXUWFJFHSA-N 456.011 7.056 0 50 JKAA in-vitro Fc1ccc(F)c(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)c1 55283429 NAQKDYZRGGTDPR-NRFANRHFSA-N 494.563 5.804 0 50 JKAA CC(=O)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3n(C)c2=O)C[C@H]1c1ccsc1 242302151 YPXKDCPIPJHHRJ-NRFANRHFSA-N 461.974 5.618 0 50 JKAA C[C@]12CC[C@@H](OC(=O)OCC(Cl)(Cl)Cl)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257350597 YQFXSCDIUIHWDE-JEOUVKQFSA-N 451.862 7.311 0 50 JKAA O=C(O)[C@H](CC1CCCCC1)N(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 958528140 WLIWSWYNFFDQJV-LJAQVGFWSA-N 483.608 6.861 0 50 JKAA Cc1cc(C(=O)N(C)[C@@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)c(C)n1[C@@H](C)c1ccccc1 1875343780 UPKWJYKIUAWGDV-FOMAEQEMSA-N 457.401 5.751 0 50 JKAA O=C(N[C@H](c1ccc(F)cc1)C1CC1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861218 JJJXTFQGJURPOV-NDEPHWFRSA-N 477.543 5.562 0 50 JKAA COc1ccccc1C(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccccc3OC)cc2)cc1 639660 OELVZMZEGYBDAE-UHFFFAOYSA-N 468.509 6.001 0 50 JKAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccncc3)sc3c2CC[C@H](C(C)(C)C)C3)c1 644136 SNJJNVBATMZPJE-KRWDZBQOSA-N 493.629 5.816 0 50 JKAA CCN1CCN(C(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccc(Br)cc23)CC1 673456 LRJAJFGSXYIVTB-UHFFFAOYSA-N 480.450 5.740 0 50 JKAA COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1 997422 HQMZSCCSJXIQLA-UHFFFAOYSA-N 463.331 5.934 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 1065929 FRFYEFAMWGTVBH-UHFFFAOYSA-N 456.995 5.353 0 50 JKAA CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 1078499 APWVQSFBNVOZFN-UHFFFAOYSA-N 486.977 5.187 0 50 JKAA Cc1cccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 1116552 KOTIZTDFSFCDMT-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccccc1C 1130487 FKDFTWBRLCJERL-UHFFFAOYSA-N 459.413 5.384 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccc(Br)cc1 1142508 GPFGVHBJSWWRNA-UHFFFAOYSA-N 481.803 5.120 0 50 JKAA Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1NC(=O)c1cc2ccccc2o1 1165527 NAVAIHCNWQGFBK-UHFFFAOYSA-N 469.324 6.318 0 50 JKAA O=c1c2ccccc2nc(CSc2nc(Cc3ccccc3)nc3ccccc23)n1-c1ccccc1 2052498 MSQZJUJISRLYPV-UHFFFAOYSA-N 486.600 6.212 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3cc(C)ccc3n2)cc1 2079086 ZEIOAVXIDAMZOV-UHFFFAOYSA-N 471.984 7.246 0 50 JKAA COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccc(F)cc3)c2)c2ccccc12 2425264 MOCCGHPEUAGSAL-UHFFFAOYSA-N 456.521 5.687 0 50 JKAA Brc1sc2c(Br)c(Br)sc2c1Br 2510633 CWCKRNKYWPNOAZ-UHFFFAOYSA-N 455.816 6.013 0 50 JKAA in-vitro CCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc2c(C)cc(=O)oc2c1 2722684 XDLMOCVKPBDGQH-QHCPKHFHSA-N 479.573 5.060 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1C 2852239 BZACTRZXIIKTAN-UHFFFAOYSA-N 481.577 6.400 0 50 JKAA COc1cc(NC(=O)c2ccccc2Oc2ccccc2)c(OC)cc1NC(=O)c1ccccc1 2993178 BMIDGIAWICLQIT-UHFFFAOYSA-N 468.509 6.001 0 50 JKAA CSc1ccc(Cl)c(C(=O)Nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c1 8439444 YRSXNWXVRBNJTQ-UHFFFAOYSA-N 455.023 6.469 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)Nc1ccc(Cl)cc1Cl 12377058 SLGAGHLAYBEZRE-UHFFFAOYSA-N 461.418 6.488 0 50 JKAA CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cccc4cccc(c34)C2=O)cc1 13136401 CRISSOVLMQVVGI-VWLOTQADSA-N 464.521 5.085 0 50 JKAA C=Cc1ccc(Cn2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)cc1 13960592 HYQAIADGZFGXAU-UHFFFAOYSA-N 494.230 7.433 0 50 JKAA Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)N4CC[C@@H](c5ccc(F)cc5)C4)cc3)c2)c(C)c1 14968770 UKKUDXTXYRMKKY-HSZRJFAPSA-N 482.559 5.510 0 50 JKAA O=C(Oc1ccccc1C1CCCCC1)c1cccc(C(=O)Oc2ccccc2C2CCCCC2)c1 16133822 KZLFRMNLUIADLF-UHFFFAOYSA-N 482.620 8.220 0 50 JKAA COc1ccc(C2=N/C(=C\c3ccccc3OCc3ccc(Br)cc3)C(=O)O2)cc1 20248244 CDRJXXCCLHXVOL-STZFKDTASA-N 464.315 5.381 0 50 JKAA COc1ccccc1/C=C/C1=NN(c2cccc(Br)c2)[C@@H](c2ccccc2OC)C1 22019110 VLWHGRLSTOWAFA-WOOPDLCSSA-N 463.375 6.487 0 50 JKAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc3ncccc3c2)n1C[C@H]1CCCO1 55342448 JQJLKUZHTDXSML-XMMPIXPASA-N 473.646 5.238 0 50 JKAA O=C(Nc1cccc(CN2CCSCC2)c1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F 109484445 DSBAEPYDULQLOA-UHFFFAOYSA-N 480.943 5.346 0 50 JKAA O=C1C2[C@@H](c3ccccc3)N(CN3[C@H](c4ccccc4)[C@@H]1[C@@H]3c1ccccc1)[C@@H]2c1ccccc1 239306257 GQEOESVBSCGECK-OVFXHNNVSA-N 456.589 6.355 0 50 JKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 245204479 BZXULBWGROURAF-LMZUXBMISA-N 456.711 7.234 0 50 JKAA biogenic COc1ccc(NC(=O)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1 245241440 DPGGBJAWSFEQMS-WTJREBSOSA-N 494.638 5.115 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OC(C)C)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 245241729 NTOSIVCQTRWGLF-RSXGOPAZSA-N 483.395 7.032 0 50 JKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 245241878 SGHXTAOJUFVMPN-UNMCSNQZSA-N 464.179 7.543 0 50 JKAA CC(C)Oc1ccc([C@H](CC(=O)NCC[C@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(C)C)cc1 252441478 XZKPBLMFKDUVKB-WIIGKZCBSA-N 479.705 7.099 0 50 JKAA biogenic COc1ccccc1[C@H]1CC(=O)Oc2cc3c(c(O)c21)C(=O)O[C@H](C)CCCC(=O)CCCC=C3 254707087 MYNUBSUOSNTHMV-DYESRHJHSA-N 478.541 5.324 0 50 JKAA C[C@@H](NC(=O)c1ccc(N2CCC(NC3CCN(Cc4ccccc4)CC3)CC2)cc1)c1ccccc1 299778910 SRBQWFMGZYJWBG-RUZDIDTESA-N 496.699 5.401 0 50 JKAA CCOC(=O)Nc1sc(-c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)nc1-c1ccccc1 1857800989 XXWGIVXTGFLBCN-UHFFFAOYSA-N 492.622 6.328 0 50 JKAA Cc1cc(C(=O)N(CCCNC(=O)[C@@H]2CCC[C@@H]3[C@@H]2C3(F)F)Cc2ccccc2)c(C)cc1Cl 1875346570 HMRKHMAMUGCRME-KIFXHHALSA-N 489.006 5.787 0 50 JKAA C[C@H](n1nc(-c2cccc(NC(C)(C)C)n2)nc1[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1)C(F)(F)F 1875347621 ABVBSZBBMWIPNO-FPMFFAJLSA-N 483.460 6.362 0 50 JKAA Cc1ccc2c(c1)N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2 649660 FQUINTWUHRGEOY-UHFFFAOYSA-N 466.609 5.392 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3N2)cc1OC 674816 ZDCPIAMBTSTQSJ-KUHUBIRLSA-N 496.873 5.172 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccc(NC(C)=O)cc1)N(Cc1ccccc1)C3=O 719051 VMLJNBPJOCPZBF-VWLOTQADSA-N 486.597 5.476 0 50 JKAA COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4Cl)coc3c2)cc1OC 950750 NVHCTGLNQHSEMZ-UHFFFAOYSA-N 452.846 5.475 0 50 JKAA Cc1ccc(N2C(=O)N=C(O)[C@](CCc3ccccn3)(Cc3cccc(Cl)c3Cl)C2=O)cc1 1131724 XUHOHQAVMURDHW-VWLOTQADSA-N 482.367 5.982 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cc(Br)ccc1Cl 1173707 GLFRCZYIHTYLKX-UHFFFAOYSA-N 498.808 5.317 0 50 JKAA O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccc(Br)o1 1312260 DMYJTRPYZVZMOC-UHFFFAOYSA-N 463.085 5.260 0 50 JKAA Clc1ccc(-c2nc(Nc3ccc(I)cc3)c3ccccc3n2)cc1 1808627 FFOBMYJSEGTPCF-UHFFFAOYSA-N 457.702 6.298 0 50 JKAA C[C@@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)C(=O)c1ccccc1 2079421 ITVOTJOHANNQNW-MRXNPFEDSA-N 460.327 6.093 0 50 JKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NCCNC(=O)c1c(-c2ccccc2Cl)noc1C 2085645 UCKODYBYUKBYPM-UHFFFAOYSA-N 499.354 5.080 0 50 JKAA Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(oc4ccccc43)c2=O)c1 2715960 MMQRDQIQYTZVKU-UHFFFAOYSA-N 473.529 5.619 0 50 JKAA aggregator COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1COc1ccccc1Cl 2735497 ZDZXMDHKEWIMMI-UHFFFAOYSA-N 453.819 6.338 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nnc(S)n4-c4ccccc4C)c3N2)cc1 2793161 RFTLJWMEBOOFBF-HKUYNNGSSA-N 486.523 5.397 0 50 JKAA O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Br)o1 2880642 CCKFIERXSFPBOC-UHFFFAOYSA-N 468.159 6.878 0 50 JKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Br)c4)c3)nc2c1 2978621 RWRKQHRPDWKPGC-UHFFFAOYSA-N 480.387 5.947 0 50 JKAA Cc1ccc([C@@H](NC(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C2CC2)c2ccncc2)cc1 11911176 PWNLCGFVGDDWSY-RUZDIDTESA-N 476.540 5.023 0 50 JKAA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2sccc2C)CC1 12191660 FATWGKMBIAUBMN-SANMLTNESA-N 477.674 5.064 0 50 JKAA O=C(c1[nH]nc2c1CCCC2)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12242350 MSWJXXPMRXZIDG-UHFFFAOYSA-N 484.575 5.287 0 50 JKAA O=C1CC[C@@H]2CN(C/C(Cl)=C/c3ccccc3)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1 14985491 IKMKYPDJOHHQOM-VWMCOUNYSA-N 462.943 5.798 0 50 JKAA COc1ccccc1CCC(=O)N(Cc1ccc(OC)c(OCc2cccs2)c1)C1CCCC1 14995376 FRLGVXTWLPVUHM-UHFFFAOYSA-N 479.642 6.248 0 50 JKAA CC(C)N1CCC(N2CCOc3ccc([C@@H](O)C(c4ccccc4)c4ccccc4)cc3C2)CC1 14997459 JDWGVWGJOVKQBO-WJOKGBTCSA-N 470.657 5.619 0 50 JKAA Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3F)s2)cc1 17159604 AVHAJPKIKQFTOQ-UHFFFAOYSA-N 450.564 6.589 0 50 JKAA CCc1ccc(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c3ccc(Cl)c(C)c3n2)cc1 20212710 CTMLPBXVIPLDRA-UHFFFAOYSA-N 498.070 6.820 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1cc(Cl)cc(Cl)c1 137859075 HKWRSWSGKMZKGC-PCCBWWKXSA-N 473.743 5.698 0 50 JKAA CCC(=O)N1N=C(c2ccccc2OC)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 170595645 LQOQZHCKARZTPF-QHCPKHFHSA-N 456.571 5.697 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(Br)ccc2OC)cc1 248260156 VQUBOJBLQPFYDX-URXFXBBRSA-N 465.347 5.709 0 50 JKAA CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H](OC(=O)CCC)[C@@H](NC(C)=O)[C@@]4(C)CC[C@H]32)C1 253498191 JRXLFNJQTLWQPW-QSXFIYHXSA-N 487.681 5.488 0 50 JKAA CC(C)(C)C1CCC(=CC(=O)NCC[C@H]2CCCN(C(=O)C3CCC4(CC3)CC4)CC2)CC1 1875338230 QFFVQXAZIVYOBW-UFUCKMQHSA-N 456.715 6.255 0 50 JKAA O=C(NCC(F)F)[C@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)C1CCCCC1 2325826981 RBFRVXPPJGEAMR-SANMLTNESA-N 489.651 5.256 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cc([C@@H](C)CC)ccc2O)cc1Br 678817 AUEXYHHOLPGHGG-LBPRGKRZSA-N 451.386 5.194 0 50 JKAA CCN(CC)C(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 1083838 KABDEELUEMVQAY-UHFFFAOYSA-N 471.022 5.526 0 50 JKAA COc1ccccc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 1150858 MEGMUIIECXFYSO-UHFFFAOYSA-N 493.412 5.140 0 50 JKAA CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4oc5ccccc5c4C)ccc3o2)cc1 1178655 NXNNGHMWKQHDDT-UHFFFAOYSA-N 471.538 6.075 0 50 JKAA O=C(CCC(=O)N(c1ccccc1)c1ccccc1)OCC(=O)c1ccc(Br)cc1 2068324 BAFDBVLVTBSWJJ-UHFFFAOYSA-N 466.331 5.320 0 50 JKAA Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2cc(Cl)ccc2Cl)C(Cl)(Cl)Cl)c1 2706935 OQJADRBOSYVWME-HNNXBMFYSA-N 485.651 5.715 0 50 JKAA CCOc1ccccc1-c1cc(C(=O)N[C@@H](CC)c2ccc(C(C)C)cc2)c2ccccc2n1 2795026 QJEAQQISTWMWJG-SANMLTNESA-N 452.598 7.305 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(I)o1)Nc1ccccc1-2 2915804 LJYCMJDALKBVGN-MRXNPFEDSA-N 480.331 5.132 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1F 2951887 LOWPNGCUZMLVSW-AWEZNQCLSA-N 499.620 5.001 0 50 JKAA COc1ccccc1C(=O)N(CCCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 3003451 OYDRNFIXJSCPKT-UHFFFAOYSA-N 462.933 5.072 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(OC)cc2)cc1 9216517 NQRAZPROMDMJJQ-UPVQGACJSA-N 455.341 6.253 0 50 JKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccc(OCC(=O)O)cc2)Nc2ccccc2-3)cc1 9601878 KRICOMJYQPZYPE-XMMPIXPASA-N 486.553 5.106 0 50 JKAA CSCCC(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)CC2=CCCCC2)CC1 12034546 YBZIYATXQNGOLQ-DEOSSOPVSA-N 460.659 5.077 0 50 JKAA CN(Cc1ccc(OC2CCN(C(=O)/C=C/c3cccs3)CC2)cc1)Cc1ccc2ncccc2c1 12152437 IADCWLLZVQYFNW-ACCUITESSA-N 497.664 6.012 0 50 JKAA CC(C)(C)OC(=O)N[C@@H](CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 15722088 YBAYCOKLWMVUSV-DEOSSOPVSA-N 477.626 6.080 0 50 JKAA in-vitro CCn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1-c1ccc(OCC(C)C)cc1 20214892 PLYIBMNSXJLFAT-UHFFFAOYSA-N 485.078 7.069 0 50 JKAA COc1cc(CNCCc2ccccc2)cc(Br)c1OCC(=O)Nc1ccccc1C 20406728 TXAAZVREVSGLLV-UHFFFAOYSA-N 483.406 5.116 0 50 JKAA Cc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 25576236 AOVHEPBYWCROJX-JTHBVZDNSA-N 488.212 7.307 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(F)cc2)cc1OC 25579368 HTFPJNXJPYOBMF-GBXCKJPGSA-N 473.331 6.392 0 50 JKAA CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C 113114730 IBLPTYJTKWQCDX-PRGKFQMRSA-N 472.622 5.408 0 50 JKAA biogenic COc1ccc2cc([C@H]3CC(=O)Oc4c3c(C)cc3oc(=O)cc(-c5ccccc5)c43)c(O)nc2c1 253623846 QHYPRWXPDHXNCO-HXUWFJFHSA-N 479.488 5.472 0 50 JKAA biogenic CCOC(=O)CN(C(=O)[C@H]1[C@H]2c3ccc(Cl)cc3C[C@H]21)[C@H](C)c1cccc(Br)c1 1875346580 IDMXXJIDMVQNJV-DRCSMZGFSA-N 476.798 5.141 0 50 JKAA O=C([C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1)N1Cc2ccccc2[C@H](c2cccs2)C1 1875347846 XWUSNTITPHLLND-FGZHOGPDSA-N 485.436 5.834 0 50 JKAA C[C@H]1CN(C(=O)c2cc(C(F)F)cs2)CC[C@@H]1N(C)C(=O)c1cc2ccc(Cl)cc2c(O)n1 2325876065 JRROMKXODPZLPI-SGTLLEGYSA-N 493.963 5.216 0 50 JKAA COc1cc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)c(OC)cc1Cl 866668 QPTSRKZNBXZTDK-CXAGYDPISA-N 486.903 5.528 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cccc(Br)c1 989854 GJJHPHBPJPHHHF-HSZRJFAPSA-N 470.750 5.110 0 50 JKAA COC(=O)c1c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc2c1CCC2 997670 ORABFULGLPKZLO-UHFFFAOYSA-N 451.331 5.546 0 50 JKAA CCOc1ccc([C@@H](C)NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 1003108 CERDZNBJAUEOJO-OAHLLOKOSA-N 466.488 5.232 0 50 JKAA CCOc1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 1170568 OYMBLQVMRNFQGG-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1175011 OHNNFUWYOHXMRE-AREMUKBSSA-N 462.505 5.325 0 50 JKAA CC(C)Oc1ccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1 1868545 PCRWERZCQIUBTO-UHFFFAOYSA-N 452.274 7.459 0 50 JKAA Cc1c(C(=O)OC(C)C)sc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c1C(N)=O 2742147 MAWBXGKNCLPQJQ-HXUWFJFHSA-N 468.600 5.193 0 50 JKAA O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(I)ccc1Cl 2852151 LTVWNBDMCXIOKQ-UHFFFAOYSA-N 484.668 5.090 0 50 JKAA COc1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)cc1 2871848 MYEZGKFHLYMVRL-QHCPKHFHSA-N 490.353 5.931 0 50 JKAA CCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1cccc2ccccc12 2930014 FQNCPVDFAYOACM-LFVJCYFKSA-N 497.934 6.456 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1C 2937473 DEAIMJAXNQNOGX-UHFFFAOYSA-N 468.003 6.061 0 50 JKAA COc1ccc(CCC(=O)c2ccc(OC)c(OCc3ccccc3)c2)cc1OCc1ccccc1 3124406 XELKHLZPYZQGPG-UHFFFAOYSA-N 482.576 6.677 0 50 JKAA Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nn12 4196754 YJOYTQQCKRNIPB-UHFFFAOYSA-N 470.341 5.980 0 50 JKAA O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccc(Cl)cc1Cl 6456751 KVXICYMJNVATFE-UHFFFAOYSA-N 499.579 6.309 0 50 JKAA COc1ccc(OCC(=O)Nc2cc(-c3nnc(OC)c4ccccc34)ccc2N2CCCCC2)cc1 9282742 ZGPQYJAJTILBFJ-UHFFFAOYSA-N 498.583 5.322 0 50 JKAA COc1cccc(C[C@H](C2CCN(Cc3ccc(F)cc3F)CC2)N(C)C(=O)c2ccco2)c1 12051005 VMQCRFIHZUVZAP-RUZDIDTESA-N 468.544 5.162 0 50 JKAA CC(C)CN(C)C(=O)c1cn(C2CCCC2)cc(C(=O)NC(c2ccccc2)c2ccccc2)c1=O 12148798 JUPSFFHURGOOQK-UHFFFAOYSA-N 485.628 5.211 0 50 JKAA COc1ccccc1[C@@H]1Cc2c(C(=O)N3CCCCC3)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 12218181 RUBPZISWLFXCJY-DEOSSOPVSA-N 495.044 5.824 0 50 JKAA CN(C)Cc1cc(-c2ncccn2)ccc1OCC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2 12453320 AKCLNYPPLBWDOH-UHFFFAOYSA-N 479.584 5.065 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)C3(C)CCCCC3)CC2)c1 14955427 QGNQWEAVWGTWFG-UHFFFAOYSA-N 470.617 5.891 0 50 JKAA COc1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccc(Br)cc2)cc1 16115731 OFKXULBOLVFRSC-KGENOOAVSA-N 485.765 5.521 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)c1ccccc1 25583593 FILWQSHFUZVFDN-UHFFFAOYSA-N 450.361 5.672 0 50 JKAA COc1cccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(Br)ccc2OC)c1 25782983 XKLIIJZHPGUDQY-ZJSXRUAMSA-N 465.347 5.709 0 50 JKAA O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 239438991 ZGXAJTSWRODLIW-OTSSDEFXSA-N 452.554 5.642 0 50 JKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C 253499171 CYXPZJSOSYXEMC-FPRLQLDMSA-N 455.683 5.942 0 50 JKAA biogenic CC1=C(C)[C@]2(C)[C@H]3[C@H]4[C@H](C=C[C@H]5[C@@H]4[C@]4(C)C(C)=C(C)[C@]5(C)C45OCCO5)[C@@H]3[C@]1(C)C21OCCO1 253590070 BATGPNRYMPOQHG-JPGUTUKTSA-N 464.646 5.506 0 50 JKAA COc1cc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)ccc1O 263622442 YYYNXPWXUTUFAG-OXJNMPFZSA-N 494.540 5.029 0 50 JKAA biogenic O=C(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)C(c1ccccc1)c1ccccc1 1775976018 NSFHUAITRVXDID-UHFFFAOYSA-N 461.970 5.943 0 50 JKAA O[C@H](COc1ccc(Sc2ccnc3cc(Cl)ccc23)cc1)COc1ccccc1Cl 1875309672 HVUMTTOWCUODED-QGZVFWFLSA-N 472.393 6.512 0 50 JKAA CCSCCCc1nc(-c2cc3ccccc3cc2OC)n([C@H]2CCOC3(CCCC3)C2)n1 1875349357 USLFUDIUJMBMBY-QFIPXVFZSA-N 465.663 6.457 0 50 JKAA Cc1ccccc1COc1cccc(CC(=O)N[C@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c1 1875362118 RTSVWJRGTHWGIY-GDLZYMKVSA-N 492.610 6.127 0 50 JKAA COc1ccc(CN(C(=O)Nc2ncc([C@@H]3CCCCO3)s2)[C@@H](C)C2CCC2)c(OC)c1 2325828309 DHLBOAPPEJLTDU-JXFKEZNVSA-N 459.612 5.625 0 50 JKAA COc1ccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)S(=O)(=O)[C@H]2c2ccc(Cl)cc2)cc1 712713 QOCWTFBROSCQQX-YJADQXIJSA-N 474.365 5.503 0 50 JKAA O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1c2ccccc2Sc2ccc(Cl)cc21 719262 LXJZQHQRBPBLOQ-UHFFFAOYSA-N 486.409 5.891 0 50 JKAA Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)OCc3ccc(Br)cc3)c2)cc1 1125560 SFBBUOWKJCZUCJ-UHFFFAOYSA-N 459.361 5.088 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1173252 PUPXRWZZRNFTPW-UHFFFAOYSA-N 493.412 5.453 0 50 JKAA Clc1ccccc1CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 2258306 YJZRSPPCJUJVRR-UHFFFAOYSA-N 457.784 6.038 0 50 JKAA O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccccc1 2379910 SGKZWFOBPCHMML-UHFFFAOYSA-N 450.361 5.672 0 50 JKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2)cc1Br 2542257 FZLADBLCBOTVEX-DNQXCXABSA-N 487.357 5.262 0 50 JKAA Cc1ccc(NC(=O)c2sc(NC(=O)c3c(F)cccc3F)c(C(=O)OC(C)C)c2C)cc1 2760875 ZNRBGIITHSJOTI-UHFFFAOYSA-N 472.513 5.713 0 50 JKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2861517 AQCODNONYKJWDA-UHFFFAOYSA-N 458.473 6.521 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1cccc(Br)c1 3053074 PSEPATTZRKXKEU-CQSZACIVSA-N 499.620 5.001 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1c2ccc(F)cc2CC[C@H]1C 5948074 BDJFLTPLOJRMDC-OAHLLOKOSA-N 454.592 6.269 0 50 JKAA O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1cccc2c(Br)cccc12 9086472 LXOKKVXBMRTYDU-UHFFFAOYSA-N 476.399 5.715 0 50 JKAA CC(=O)Nc1cc(C(=O)N(C)Cc2cc(-c3ccccc3)on2)cc2ncn(Cc3ccc(F)cc3)c12 11785636 GNDOQELLCJFZFQ-UHFFFAOYSA-N 497.530 5.109 0 50 JKAA COCc1ccc(CN2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC)C2)o1 11973857 CWGYLHMEZDMADU-UHFFFAOYSA-N 482.886 5.563 0 50 JKAA Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3cccc(F)c3)c(-c3cccs3)nc2c1 12191477 YOTIHJNQBIKUJC-HSZRJFAPSA-N 460.574 6.232 0 50 JKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc(Br)cc3F)c12 13961406 HPXZHATVIVWUNX-UHFFFAOYSA-N 465.326 5.760 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NC[C@@H]3CC=CCC3)cnc2n1CCc1c[nH]c2ccccc12 14742521 WFBLBXKLXBQRDC-LJQANCHMSA-N 485.588 5.274 0 50 JKAA O=C(NC1CCCC1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccccc2)C1 14743983 GYOWVUZXXNBLQQ-LEWJYISDSA-N 460.540 5.281 0 50 JKAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N(C)CCc5ccccn5)cc4c3)CC2)c(C)c1 14981038 WYLHOTWECYDJRH-UHFFFAOYSA-N 497.639 5.243 0 50 JKAA CC(C)N1CCC(N2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)CC1 14997462 JDWGVWGJOVKQBO-HKBQPEDESA-N 470.657 5.619 0 50 JKAA Cc1ccccc1N(CC(=O)NCCSC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 16362842 FODVPBMWBAUTSJ-UHFFFAOYSA-N 481.083 5.026 0 50 JKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccc(OCc3ccc(Cl)cc3)c2)NC(=S)N1 16393696 YTVVYEWBLRIMTF-RUZDIDTESA-N 492.044 5.967 0 50 JKAA O=C(CSCc1ccc(F)cc1Cl)Nn1c(=S)[nH]c2sc(-c3ccccc3)cc2c1=O 20530347 GOGBQTASJWGEKB-UHFFFAOYSA-N 492.022 5.584 0 50 JKAA Cc1nn(Cc2ccc(Cl)cc2)c2nc(-c3ccc4c(c3)OCCO4)cc(C(F)(F)F)c12 20605260 BGZAXBQMEGSQHG-UHFFFAOYSA-N 459.855 5.898 0 50 JKAA Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C 24809155 PLHJCIYEEKOWNM-HHHXNRCGSA-N 489.406 5.496 0 50 JKAA investigational CSc1ccc(C2=C(c3ccccc3)SC(c3ccccc3)=NN2c2ccccc2)cc1 25575961 WZRKHNLWEHPPBW-UHFFFAOYSA-N 450.632 7.850 0 50 JKAA COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c(OC)c1OC 25783002 WQNVAAURHQRFKK-CPJSRVTESA-N 450.922 5.608 0 50 JKAA CCCCC/C=C\C/C=C\C=C/C=C\[C@@H](Sc1ccc(C(=O)O)cc1)[C@@H](O)CCCC(=O)O 27644066 PKJINWOACFYDQN-CBLJFZHBSA-N 472.647 6.657 0 50 JKAA in-vitro O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)C(c1ccccc1)c1ccccc1 55529208 BXWHMKXRSWQOLE-UHFFFAOYSA-N 496.054 6.433 0 50 JKAA O=C(CS[C@@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O)Nc1ccc2ccccc2c1 100095095 UEQUSSMIEJKZCQ-LJQANCHMSA-N 492.906 5.516 0 50 JKAA CC[C@]12C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C(C)=C(CC[C@@H](C)CNC(C)=O)O2 118915930 XDYAORUBBXVCPQ-WBISQZASSA-N 483.737 6.542 0 50 JKAA COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c(OC)c1 197667159 NGWFASPUSHWAMK-URXFXBBRSA-N 465.347 5.709 0 50 JKAA O=C1C[C@H](c2coc3ccccc3c2=O)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253413185 UBTDYWNWIBWLHO-MRXNPFEDSA-N 486.863 5.366 0 50 JKAA biogenic CSC(=S)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 254485691 LLUMICUMITWMTK-HHBDIPANSA-N 476.836 9.061 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@]2(Cl)C1 257348639 HNIYSGXUFDDONC-GCCTUIJTSA-N 465.162 8.401 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 409414389 UVZUFUGNHDDLRQ-CXGPMMFESA-N 490.772 9.253 0 50 JKAA COc1ccc(CNc2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)cs2)c(C)c1OC 1776002869 JMYLMVWQMJJLMU-UHFFFAOYSA-N 466.990 7.194 0 50 JKAA Cc1cccc2c1O[C@@H](c1nc(-c3ccc(N4CCCCC4)cc3)nn1CCC(F)(F)F)C2 1875348250 KMYRSHYUJWOYKK-OAQYLSRUSA-N 456.512 5.872 0 50 JKAA CN(C)Cc1ccc(-c2nc([C@H](Cc3cccnc3)C3CCCC3)n([C@H]3CCCSC3)n2)cc1 1875348642 XOFGWPVIFSATII-IZZNHLLZSA-N 475.706 5.986 0 50 JKAA Cc1cc(C)nc(Nc2ccc(Cl)c(C(=O)Nc3cccc(NC(=O)Nc4ccccc4)c3)c2)n1 2325879529 YKAPHOFMTZOPAI-UHFFFAOYSA-N 486.963 6.387 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)cc1OC 633990 SUOQFINJDJGPRF-RPBOFIJWSA-N 472.932 5.161 0 50 JKAA CCOC(=O)c1sc(NC(=O)c2cc(-c3cccc(OCC)c3)nc3ccccc23)nc1C 672153 UHWDGNPUTPJVRX-UHFFFAOYSA-N 461.543 5.494 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 674403 SENRSTGLSNQPRD-CZUORRHYSA-N 456.877 5.519 0 50 JKAA COc1ccccc1NC(=O)c1sc(NC(=O)c2cccnc2Cl)c(C(=O)OC(C)C)c1C 680093 PLIRBBVJNBLQPQ-UHFFFAOYSA-N 487.965 5.183 0 50 JKAA COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc(OC)c1OC 830220 AYJRWIFVHYAHCP-UHFFFAOYSA-N 483.318 5.535 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2)c(C)c1 1121673 PSIKGZCHCHDMLW-UHFFFAOYSA-N 452.576 5.245 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)cc1C 1178968 HEGMXGWGNOWOPJ-UHFFFAOYSA-N 487.419 5.284 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1cc(C(N)=O)c(Cl)cc1Cl 1191841 QEFWUGPQPNVDSQ-UHFFFAOYSA-N 459.116 5.615 0 50 JKAA O=c1c2c3c(sc2nc(SCc2ccccc2Cl)n1-c1ccc(Cl)cc1)CCCC3 1798290 UVHUEDMHECCCNO-UHFFFAOYSA-N 473.450 6.925 0 50 JKAA O=C(N[C@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl)c1cccc2ccccc12 2054661 DSLBSJBZMRRTFT-SFHVURJKSA-N 461.698 6.397 0 50 JKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1ccc(Br)cc1 2079470 KPUCYIGEMPLPPO-UHFFFAOYSA-N 460.327 6.012 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)c3C)nc2c1 2145291 XGMIZOUHLBLBDL-UHFFFAOYSA-N 484.408 6.854 0 50 JKAA O=C(O)C[C@H](Cc1ccc2ccccc2c1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385965 LQGDRWACMZMSCD-QFIPXVFZSA-N 451.522 5.764 0 50 JKAA O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(COc2ccccc2Cl)o1 2791745 BOZVLBISIKQDFW-UHFFFAOYSA-N 450.850 5.975 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nnc(S)n4Cc4ccccc4)c3N2)cc1 2791911 PKQHFXILMWIONI-OALUTQOASA-N 486.523 5.148 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)N1CCCCCC1 2827508 KCXNOJQMDBPKQR-UHFFFAOYSA-N 467.660 5.211 0 50 JKAA COc1ccc(-c2c(Cc3ccccc3)nn3c(-c4cccs4)cc(C(F)(F)F)nc23)cc1 2914545 ZNBCBPAEWQQFGY-UHFFFAOYSA-N 465.500 6.743 0 50 JKAA O=C(N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccccc1F 2952134 YYPJRSWFDMSQHJ-GOSISDBHSA-N 470.784 5.392 0 50 JKAA CC(C)(C)C(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 2983395 GVTOTAKEROIUOX-SNVBAGLBSA-N 451.634 5.138 0 50 JKAA COC(=O)Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)OC)cc3)c(F)c2F)cc1 3292254 VDRCKKUKDGJJNI-UHFFFAOYSA-N 480.370 6.184 0 50 JKAA C[C@H](NC(=O)CSc1nnc(COc2ccccc2)n1C1CCCCC1)c1ccccc1 8439425 UBXFCESVWVPEGJ-IBGZPJMESA-N 450.608 5.332 0 50 JKAA Fc1ccc(COc2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)cc2)c(Cl)c1 8442370 AWEWRFHREKGPIV-UHFFFAOYSA-N 454.932 7.782 0 50 JKAA O=C(Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1)NCc1ccccc1Br 8603443 VUFPYXVPEMJAPG-UHFFFAOYSA-N 492.417 5.683 0 50 JKAA COc1cc(CN(C(=O)c2sc3ccccc3c2Cl)C2CCCCC2)ccc1OCC(N)=O 9850481 RDZHXKSZMBMDGK-UHFFFAOYSA-N 487.021 5.403 0 50 JKAA COc1cc(/C=C2\SC(=S)N=C2O)cc(Cl)c1OCCOc1ccccc1Cl 15800254 LSLFNOKDTPJNPJ-YBEGLDIGSA-N 456.372 5.789 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1[C@H]1C[C@@H]1c1ccc(C)cc1 20214304 HRROPYSKFPTJLF-CABCVRRESA-N 495.863 6.569 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3C)nc3ccc(Cl)cc23)CC1 20357087 RGXPOSFDRYPXFC-UHFFFAOYSA-N 486.015 6.143 0 50 JKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)s3)nc21 20603305 KEHXXVHKMFNDCL-UHFFFAOYSA-N 469.897 5.853 0 50 JKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)cc2OC)c1 25581914 YUEGJOSXKWCRCE-RCZVLFRGSA-N 450.922 5.608 0 50 JKAA O=C(CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 28101825 BVYNXBNCXPJQCW-PQHLKRTFSA-N 497.541 6.911 0 50 JKAA COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Cl 36077475 IVSFRRJBGAQAIA-JOCHJYFZSA-N 487.781 5.207 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN23)cc1 100729376 PWOGYUGETJCDTK-DHLKQENFSA-N 483.351 5.763 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(-c4ccc(F)cc4)o3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1 136601086 BMXLBVHMRKTPIY-ISJGIBHGSA-N 454.457 5.137 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2Cl)cc1 239415200 TZIHXXJSSDTWTL-GMAHTHKFSA-N 469.766 6.353 0 50 JKAA CC1(C)CCCN(CCC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5CCC(=O)[C@@]5(C)CC[C@H]43)C2)C1 252441510 ZRQKIWOCYULNCN-VRUJONNPSA-N 455.683 5.942 0 50 JKAA biogenic CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(NCc1ccccc1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 263621513 IHRMUTXAWUQZGN-MHYUSZJZSA-N 463.643 7.839 0 50 JKAA COc1cc(-c2nc(-c3cccc(OCc4cccnc4)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526412 FOLYKERVOBBUQF-UHFFFAOYSA-N 497.507 5.066 0 50 JKAA Cc1cc(C(=O)N(CCCNC(=O)[C@@H]2CCC[C@@H]3[C@H]2C3(F)F)Cc2ccccc2)c(C)cc1Cl 1875346568 HMRKHMAMUGCRME-BKULYWANSA-N 489.006 5.787 0 50 JKAA CO[C@@H](c1ccc(Cl)cc1)[C@H](C)NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2c(Cl)cccc12 1875347951 ZHPUROVEYJRXDK-RKOGDMNLSA-N 499.413 7.106 0 50 JKAA CC(C)c1ccc(-n2nc(Cc3cccc(F)c3)nc2Cc2cc3ccccc3oc2=O)cc1 1875348412 PWKCXDWINABNIS-UHFFFAOYSA-N 453.517 5.818 0 50 JKAA CC(=O)Nc1cccc(Cc2nc(-c3ccc(N(C)C)cc3F)nn2[C@@H](C)COc2ccccc2)c1 1875349500 ZMMHXRYKYHPBHZ-IBGZPJMESA-N 487.579 5.339 0 50 JKAA Cc1c(Cl)ccc(C(C)(C)C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)C(=O)O)c1F 2325876395 UEZDHAYTOHERPF-QFIPXVFZSA-N 469.940 5.670 0 50 JKAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12 670018 LXBLHBBDUNCEQL-NFJKTXFASA-N 467.874 5.930 0 50 JKAA COc1cccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cccc(OC)c4)c(C)c3)cc2C)c1 671687 WBJKREADNXRSRC-UHFFFAOYSA-N 480.564 6.492 0 50 JKAA COc1cccc2cc(C(=O)Nc3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)oc12 719192 VAUKZDJPRAZNMO-UHFFFAOYSA-N 482.414 5.325 0 50 JKAA O=C(Nc1cccc(NC(=S)NC(=O)c2ccccc2Br)c1)c1ccccc1Cl 724515 UEIMRRHOTHGAMU-UHFFFAOYSA-N 488.794 5.482 0 50 JKAA COc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(OC)cc4)cc3)cc2)cc1 836922 ZTNOFMQBXOSMGL-UHFFFAOYSA-N 462.523 6.121 0 50 JKAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 1064936 JSXIARFOSSMKNL-UHFFFAOYSA-N 459.716 5.500 0 50 JKAA COC(=O)c1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1 1122870 WGRIFXHTHSCAFV-VWLOTQADSA-N 467.521 5.250 0 50 JKAA CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Cl 1166070 FDBUXECNVHQIES-CXUHLZMHSA-N 470.150 5.248 0 50 JKAA CC(C)(C)c1ccc(C(=O)N[C@@H](Nc2cccc(C(F)(F)F)c2)C(Cl)(Cl)Cl)cc1 2068941 DXNHWFVJBKNUHL-QGZVFWFLSA-N 467.746 6.541 0 50 JKAA O=C(N[C@H]1CCCc2ccccc21)c1cc(-c2cccc(Br)c2)nc2ccccc12 2090340 KNPLLMZQSWPMLT-QHCPKHFHSA-N 457.371 6.472 0 50 JKAA Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2C(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 2802969 DSERWAPWWAWMRD-FUHWJXTLSA-N 485.293 6.086 0 50 JKAA CCc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1 2862161 ITSGXVNQSLAHMF-QHCPKHFHSA-N 492.344 6.002 0 50 JKAA COc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1Br 2895667 MXPZKJIATDUIOD-UHFFFAOYSA-N 457.711 6.172 0 50 JKAA COc1cccc(OCc2cc([C@H]3Nc4ccccc4C(=O)N3Cc3ccccc3)ccc2OC)c1 2954300 JSFKCMRZOKQSFI-LJAQVGFWSA-N 480.564 6.050 0 50 JKAA COc1cc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)ccc1OCc1ccc(Cl)cc1 2992764 XLYYEHUDXJAMTO-UHFFFAOYSA-N 494.374 7.626 0 50 JKAA CCc1cc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2cc1OC(=O)c1ccc(F)cc1 3174785 JQVHISOZOXRVQD-UHFFFAOYSA-N 472.390 6.525 0 50 JKAA CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)Nc5ccccc5C(F)(F)F)CC[C@H]4[C@@H]3CC[C@@H]12 3951541 YFBLEKKYWFJKBP-JZFZSVFHSA-N 474.567 5.900 0 50 JKAA in-vitro Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(OCc4ccccc4)cc3)cc2)cc1 6269965 MTTFCXVLRHNPOY-UHFFFAOYSA-N 472.566 5.627 0 50 JKAA Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(Br)c1 6459197 WPIUEQVMMWFCGK-UHFFFAOYSA-N 478.415 6.545 0 50 JKAA CCCN(CCC)C(=O)C1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)CC1 8598322 XZMQPUCDGHILNS-UHFFFAOYSA-N 468.045 5.532 0 50 JKAA O=C(NC1CCCC1)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3ccccc3)nc2c1 8600610 WBPKHRRMXOKPKS-UHFFFAOYSA-N 469.610 5.410 0 50 JKAA CCOc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1 8612753 VQQBZTNRGPPYFN-UHFFFAOYSA-N 483.597 5.908 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1nc(-c2ccc(C)cc2)cs1 8970455 DAYIDBUPYUEBEV-UHFFFAOYSA-N 452.388 5.561 0 50 JKAA Cc1ccc(CN(C)C(=O)c2cc(NC(=O)CC3CCCC3)cc3nc([C@H]4CCCO4)n(C)c23)cc1 12034598 ARWJXUMEEFWYFD-RUZDIDTESA-N 488.632 5.524 0 50 JKAA O=C(Cc1cccs1)NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1 12036395 RSAZYYIXZZUFMX-UHFFFAOYSA-N 456.493 5.181 0 50 JKAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccccc2F)c1)C(=O)/C=C/c1cccs1 12329773 CITZPFNYICQFJI-ODUIWNOOSA-N 492.616 5.219 0 50 JKAA Cc1ccc(-c2cc3c(c(OC[C@H]4CCCN(C)C4)c2)OCCN(Cc2ccccn2)C3)s1 14879911 MPENQEKTJNAPLD-NRFANRHFSA-N 463.647 5.234 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(Cc2ccc3c(c2)OCO3)C1 14889067 XTWJWURTQODCBS-QHCPKHFHSA-N 464.569 5.622 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3cc(C)ccc3C)CC2)c1 14977085 LWXZZQSYERYQFG-SANMLTNESA-N 492.689 5.543 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 16286330 IVHDRVBAGOZJHE-UHFFFAOYSA-N 479.374 5.388 0 50 JKAA CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 20168166 CUYHJPPIIDJYEG-QZTJIDSGSA-N 455.576 5.495 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)NCC1(c2ccccc2)CCOCC1 20450493 YEWHBLBXWJGBCE-NDEPHWFRSA-N 488.603 5.016 0 50 JKAA O=C(O)CC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21 33369273 UOWIRRUTUJSIFI-LJQANCHMSA-N 454.526 5.483 0 50 JKAA in-vitro CCCCCCc1cc(Br)sc1-c1sc(Br)cc1CCCCCC 34494089 MMSTXAGVEKUBED-UHFFFAOYSA-N 492.386 9.247 0 50 JKAA in-vitro COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccccc2)cc1OC 245228918 JBSULFQDFNWGEG-RDPSFJRHSA-N 455.341 6.253 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)/C=C/c1ccccc1 245255842 LULHSQHFOAPDAQ-HQTKFXMRSA-N 490.665 8.166 0 50 JKAA O=C1N[C@H](N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)S/C1=C/c1ccc(F)cc1 245256067 NHAGSWMTBWSXMX-JKHKTMLSSA-N 495.623 6.610 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@H](O)/C=C/c1ccccc1 245313049 ZGJOQAKRAPIRTO-CNEMWPRHSA-N 455.579 6.165 0 50 JKAA O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1 247464694 CEUWVJGZHOLWTA-QZNHQXDQSA-N 482.049 5.189 0 50 JKAA C[C@H]1C[C@@H](C)CN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)C1 253415731 UJTLLEFGYGMADN-PHDSRBJNSA-N 453.677 5.911 0 50 JKAA O=C1C[C@@H](c2cc3ccccc3nc2N2CCCCC2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587641 JMGLXETZROXEQP-DEOSSOPVSA-N 486.619 6.702 0 50 JKAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)N[C@@H](c3nc4ccccc4[nH]3)C(C)C)c2o1 1776111649 JLFVKAAHLYHZBU-HSZRJFAPSA-N 455.514 5.294 0 50 JKAA CC(=O)c1sc2nc(C)c3c(c2c1-n1cccc1)C[C@](C)(O)[C@H](C(C)=O)[C@H]3c1ccccc1 1857795523 WGWRWQGYLIFKRG-AIUHUKMKSA-N 458.583 5.242 0 50 JKAA Cc1ccc(Oc2ncccc2-c2noc(-c3cccc(-c4cnn(C)c4)c3)n2)c(Br)c1 2325776746 SGOATYBJOCEJOF-UHFFFAOYSA-N 488.345 6.062 0 50 JKAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)CC1 670687 GDNCXTIVDWYDCD-UHFFFAOYSA-N 457.599 5.633 0 50 JKAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(Br)c3)cc2)cc1 674460 DVYNTDJLAQGKJC-UHFFFAOYSA-N 489.391 5.209 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(F)cc4F)c3N2)cc1OC 675109 ZXCRGLPDWDOFIU-QFBILLFUSA-N 482.409 5.091 0 50 JKAA CC(C)OC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@]3(C)C2=O)cc1 1116413 JHJGINJKJGZBDS-OOVWXBTCSA-N 451.522 5.039 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(Cc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 1140813 XECNMYURVAJTQY-UHFFFAOYSA-N 498.530 5.616 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 1150719 RZSQABBXQPGAHB-UHFFFAOYSA-N 491.034 5.046 0 50 JKAA C[C@H](NC(=O)CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)c1ccccc1 1176718 WACPWTXHHPAFJS-IBGZPJMESA-N 467.598 5.192 0 50 JKAA Cc1cc(C(F)(F)F)n(-c2ccc(NC(=O)NC(=O)c3cccc(C(F)(F)F)c3)cc2)n1 1421730 TXJQTSAZZCCFSZ-UHFFFAOYSA-N 456.346 5.180 0 50 JKAA CCc1ccccc1Oc1coc2cc(OCC(=O)Nc3cc(OC)ccc3OC)ccc2c1=O 1790962 ROKGPAYMFODTJS-UHFFFAOYSA-N 475.497 5.182 0 50 JKAA O=C(Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1Br 2194746 MCDGTGTXFGKYQW-UHFFFAOYSA-N 470.326 6.572 0 50 JKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3)oc2cc1C 2315122 ANARGYIZLANZNT-UHFFFAOYSA-N 470.381 6.545 0 50 JKAA CCn1cc([C@H](C)NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)c(C)n1 2794142 QQPVUZTWGXFZFO-JTQLQIEISA-N 482.919 5.146 0 50 JKAA COc1cc(NC(=O)c2cccc(OCc3ccccc3)c2)ccc1-c1cc2ccccc2oc1=O 2969507 JOFFOAZPCGTXQD-UHFFFAOYSA-N 477.516 6.300 0 50 JKAA Cc1c2c(c(C)c3c1[C@@]1(C)C=C[C@]3(C)N1Cc1ccccc1)[C@@]1(C)C=C[C@]2(C)N1Cc1ccccc1 3051899 BXCLCQQOJIDXOR-XDPXVBSOSA-N 472.676 7.335 0 50 JKAA Cc1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl 3142373 HGYOMUBCBYEBGT-HNNXBMFYSA-N 451.206 5.061 0 50 JKAA Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3csc(C)n3)c(-c3cccs3)nc2c1 12127485 ZTCNVYBYKHEILX-HXUWFJFHSA-N 463.628 5.858 0 50 JKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccc3ccccc23)n2c(nc3ccccc32)N1 12447078 HQQGLFFPKDEFIA-MUUNZHRXSA-N 458.565 6.734 0 50 JKAA Cc1cc(Cl)ccc1OCCCc1nnc(SCC(=O)N[C@H]2CCCC[C@@H]2C(C)(C)C)n1C 13322901 DEGDVUHATVXAJB-PMACEKPBSA-N 493.117 5.602 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc(Cl)ccc1Cl 13954768 FFUSPIVEKNBOLZ-UHFFFAOYSA-N 478.763 5.455 0 50 JKAA COc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc1C 14954790 RVCRVVHUWHUCJT-HSZRJFAPSA-N 466.651 5.007 0 50 JKAA O=C(Oc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1F 18148896 YAIWKEZCRREMTF-SALAOISXSA-N 489.502 5.442 0 50 JKAA Cc1c(C(=O)O)c(-c2cccc(I)c2)c(-c2ccc(Cl)cc2)n1C 90487045 JJCGFEKHEVDOKO-UHFFFAOYSA-N 451.691 5.624 0 50 JKAA CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C(C)(C)O)c1 137022819 YRSBLSHMKVQWHP-UHFFFAOYSA-N 453.004 5.325 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2NS(=O)(=O)c2ccc(C)cc2)cc1 141954130 ZAMWAUNRSUWIHR-UHFFFAOYSA-N 485.414 5.212 0 50 JKAA COc1cccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4ccc(Br)cc4[C@H]3C2)c1 245245678 FXHMAAISMBBAMM-BWKNWUBXSA-N 495.373 5.717 0 50 JKAA CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c1cccs1)[C@@]21C(=O)Nc2ccccc21 248297964 YPMQQNQXZRJTNB-SODQHWRNSA-N 496.632 5.727 0 50 JKAA O[C@@H]1[C@H](O)[C@H](Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H]1Cc1ccccc1 257347379 GHVYWPLJWNNPKE-MZIHQXLJSA-N 476.660 6.157 0 50 JKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@@H]2C[C@@H]2c2cccs2)cc1Br 1857798466 HZEWPYRTZOUVSI-JKSUJKDBSA-N 496.382 6.239 0 50 JKAA COc1cc(-c2nnc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)s2)ccc1OCc1ccccc1F 1857798850 DCNGCDKFOGSNAS-WOJBJXKFSA-N 475.545 5.674 0 50 JKAA COC(=O)c1scc(-c2ccccc2)c1NC(=O)C(OC)(c1ccccc1)c1ccccc1 1875321000 QEMSOTHENOUOMK-UHFFFAOYSA-N 457.551 5.730 0 50 JKAA CO[C@H](c1nc([C@H]2CCCn3cc(C(F)(F)F)nc32)n(-c2cc(F)cc(Cl)c2)n1)C1CC1 1875348595 WIDGQHMYCMXLSS-RDJZCZTQSA-N 469.870 5.298 0 50 JKAA COc1ccc(C(=O)NCc2cc3ccccc3[nH]2)cc1COc1ccccc1Br 651536 WUULGHKXQUGSMH-UHFFFAOYSA-N 465.347 5.448 0 50 JKAA Cc1cccc(C)c1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 821163 VESARDDMEGMSPV-UHFFFAOYSA-N 470.594 5.951 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(Nc3ccccc3)n2-c2ccccc2)c(Br)c1 1013249 GHNFVHIZXFANGH-UHFFFAOYSA-N 494.418 5.813 0 50 JKAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(F)cc1F 1015640 AXPZJLASVVBCQH-UHFFFAOYSA-N 485.339 5.101 0 50 JKAA Cc1ccc(NC(=O)c2cccc(N3C(=O)c4cccc5cccc(c45)C3=O)c2)c(Br)c1 1147332 UQSKCCQDMIKJCP-UHFFFAOYSA-N 485.337 5.964 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 1206732 ROPNCCJIVLWWNY-VGOFMYFVSA-N 451.320 5.362 0 50 JKAA O=C([C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)N1c2ccccc2CCc2ccccc21 1209282 PPJCHGUNBVLCMI-MHZLTWQESA-N 458.517 5.487 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)C4CCCCC4)ccc3c2=O)cc1OC 1769163 HZGALEONYBVULN-UHFFFAOYSA-N 476.447 5.982 0 50 JKAA COc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)cc1 2371234 OXSVECOQWBMYLA-UHFFFAOYSA-N 476.623 5.618 0 50 JKAA CC(C)(C)C(=O)N[C@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2707007 QIIQRBQYTGNYFH-SNVBAGLBSA-N 485.186 5.504 0 50 JKAA Cc1ccc(-n2c(S)nnc2-c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)F)c(C)c1 2791095 LJXGBAVMQFCCRK-HKUYNNGSSA-N 452.534 5.399 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n(-c3nc(-c4cccs4)cc(C(F)(F)F)n3)n2)s1 2803266 DAKBBBWQNLWMNA-UHFFFAOYSA-N 460.428 6.465 0 50 JKAA Cc1sc2ncn3nc(-c4ccc(COc5ccc(Br)cc5)o4)nc3c2c1C 2807982 TVGMMBFNYZYQQG-UHFFFAOYSA-N 455.337 5.557 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 2837680 SFOHUWFWZXHAFS-UHFFFAOYSA-N 488.922 6.337 0 50 JKAA COc1ccc(C(=O)Nc2cccc(-c3nc4ccc(Cl)cc4o3)c2)cc1Br 2896432 ACQJTFTXZPGJQY-UHFFFAOYSA-N 457.711 6.172 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccccc1Br 2978751 UCHLWKLFLVOMGX-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA C[C@H]1CCCCN1C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 8433103 AUGOZRUTLROAQS-SFHVURJKSA-N 475.639 5.607 0 50 JKAA CC1CCN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@@H](C(C)(C)C)C3)CC1 8589883 HXKJWTOSKZZHFA-QGZVFWFLSA-N 456.627 6.163 0 50 JKAA CCOc1ccc(C(=O)Nc2c(C(=O)Nc3ccccc3OC)oc3ccccc23)cc1OCC 8604003 AFMWOYQZRUABCU-UHFFFAOYSA-N 474.513 5.743 0 50 JKAA COc1ccc(OC)c(NC(=O)c2cc3cc(C4(O)CCN(C[C@H]5CC=CCC5)CC4)ccc3o2)c1 12155722 IYDGEEOHDBPYHZ-FQEVSTJZSA-N 490.600 5.342 0 50 JKAA O=C(Nc1ccc(N2CCC(N[C@H](c3ccncc3)c3ccc(Cl)cc3)CC2)cc1)C1CCCC1 12190130 WLOMLXCZAOHSIK-NDEPHWFRSA-N 489.063 6.212 0 50 JKAA CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCCOc1cccc(C)c1 13943593 NOWQPTHVQDMCLA-ITYLOYPMSA-N 486.593 5.012 0 50 JKAA COc1ccc(/C=C2/NC(=S)N(c3ccc(C)cc3)C2=O)cc1COc1ccc(Cl)c(C)c1 13958198 CGLZDTCHUBSONR-OEAKJJBVSA-N 479.001 5.807 0 50 JKAA O=C(NCc1cccc2ccccc12)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccccc2)C1 14754726 DUFSICAMJIDPGH-IZZNHLLZSA-N 495.598 5.372 0 50 JKAA CN(Cc1ccc(OC2CCN(C(=O)C3CCCCC3)CC2)cc1)Cc1cc2ccccc2s1 14886328 GFYUAHQQFYIZLQ-UHFFFAOYSA-N 476.686 6.483 0 50 JKAA O=C(CC1CCCC1)Nc1cccc(N2CCC(NCc3cc(-c4ccccc4)on3)CC2)c1 15006748 ZKMUKHSNZWLWNV-UHFFFAOYSA-N 458.606 5.619 0 50 JKAA CSc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)NCCc2c[nH]c3ccccc23)cc1 16115839 KDUQZTZVSZSADU-YZSQISJMSA-N 469.610 5.328 0 50 JKAA O=C(Nc1c(F)cc(F)cc1Br)[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 16382307 FUKUNAHVEWLARD-AWEZNQCLSA-N 450.066 5.166 0 50 JKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)c(C(C)C)c1 39183456 FWSBAKFIRHTBCY-NSOVKSMOSA-N 478.702 6.776 0 50 JKAA CC(C)(C)[C@@H](c1cccc2ccccc12)n1cc[n+]([C@@H](c2cccc3ccccc23)C(C)(C)C)c1 86012700 USBWUGXWICGYQK-QRRGNZNSSA-N 461.673 8.353 0 50 JKAA OC1=C[C@]2(CCC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc4ccccc4c3)=NN12 100671100 HGBYSQGUFMWMCE-NOZRDPDXSA-N 461.359 6.468 0 50 JKAA Cc1ccc2nc(-c3ccccc3)nc(-c3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)c2c1 101903422 LDUDNSUFLWGKST-KPOMPZIKSA-N 457.533 5.584 0 50 JKAA Cc1c(CC(=O)NC[C@H]2CC[C@@H](C(=O)O)CC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 217451177 CVJHNVSDGABJKP-UAPYVXQJSA-N 473.525 5.064 0 50 JKAA O=C(Nc1cccc2ccccc12)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 239321952 IYOLBWZBSSAWQE-DHWOPMESSA-N 479.573 5.023 0 50 JKAA Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1cccs1)N1C=Cc3ccccc3[C@@H]21 245310332 IFFGIPWNYOMBLL-GSPCLOLRSA-N 474.969 5.108 0 50 JKAA COc1cccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)c1 254523718 HOKYOKFKIBBOLE-JTSKRJEESA-N 478.541 5.324 0 50 JKAA biogenic COc1cc(OC)c([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1OC 263588287 RFUUTEHUCCBNGB-SFHVURJKSA-N 460.505 5.329 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3coc4ccc(C)cc4c3=O)C2=C1O 888089733 CRKKYEZGPILGFF-VWLOTQADSA-N 481.552 5.562 0 50 JKAA CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1)c1ccc(C(C)(C)C)cc1 1775976324 QHRWUWIZGTXPRF-QHCPKHFHSA-N 479.621 5.469 0 50 JKAA C[C@H](NC(=O)N=c1[nH]nc(COc2ccc(Cl)cc2)s1)c1ccc(C(F)(F)F)cc1 1875330478 YXDIFDQGAOREOO-NSHDSACASA-N 456.877 5.094 0 50 JKAA FCCn1cc(-c2nc(Cc3c(Cl)cccc3Cl)nn2Cc2ccc(C(F)(F)F)cc2)cn1 1875348557 VKAKFHIQJNNRFB-UHFFFAOYSA-N 498.311 6.076 0 50 JKAA Oc1nncn1C1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CC1 1875358061 HUQJOYHFMGWGMI-UHFFFAOYSA-N 499.065 5.264 0 50 JKAA Cc1cccc(/C=C/c2cc(C(=O)NC(C)(C)c3cn(C)nn3)c3cc(Br)ccc3n2)c1 2325855840 QZWMXRAAZVMDBL-CSKARUKUSA-N 490.405 5.270 0 50 JKAA O=C1C[C@H](Oc2cc(Cl)cc(N(CCC3CCCCC3)C(=O)Nc3cncc4ccccc34)c2)N1 2325893891 XZGGGAUTQFFNSC-SANMLTNESA-N 493.007 6.122 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccccc4F)c3)n2C)c(C)c1 694088 BVYSLHXPOMGIBV-UHFFFAOYSA-N 489.576 5.221 0 50 JKAA CC(=O)Oc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1-c1ccccc1 991356 WIGYXSAFFWKVCL-UHFFFAOYSA-N 453.288 5.081 0 50 JKAA COc1cc(NC(=O)c2cc3ccccc3cc2OC)ccc1NC(=O)c1ccccc1Cl 1141111 AOEBQIUMFUCQPX-UHFFFAOYSA-N 460.917 6.015 0 50 JKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Br)ccc4OC)cc3n2)cc1 1157549 XCQUJNODSHUYEX-UHFFFAOYSA-N 481.350 5.151 0 50 JKAA COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C)cc1 1173171 WRBNDFLBRBCKDR-UHFFFAOYSA-N 492.519 5.165 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 1181150 WCMDYNZYKFIUGE-UHFFFAOYSA-N 479.945 5.474 0 50 JKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2OC)cc1Br 1210200 MRURPUIMOHQSKL-UHFFFAOYSA-N 467.319 5.917 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCc3ccccc3Cl)cc12 1799043 SFCZUUKGLRYDRA-UHFFFAOYSA-N 485.761 7.271 0 50 JKAA biogenic CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(Cl)c3C)o1)N(C(C)=O)c1ccccc1-2 2087003 JJXWPILDOWQHTJ-DEOSSOPVSA-N 492.988 6.317 0 50 JKAA CCOc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nnc2-c2cccnc2)cc1 2232284 PGJKUSQICRVYFD-UHFFFAOYSA-N 456.493 6.039 0 50 JKAA Cc1c(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)oc2ccccc12 2510402 FUOWJRUXWDLKFH-UHFFFAOYSA-N 458.583 5.906 0 50 JKAA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1ccc(Br)cc1 2532873 OEYXHVPUMBWEOD-UHFFFAOYSA-N 480.387 5.584 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2c(C)cc(C)cc2C)cc1 2838014 SUOHDMATIUNHNI-UHFFFAOYSA-N 498.648 6.568 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 2845446 RRQMQDCFLKUEPH-UHFFFAOYSA-N 487.211 7.058 0 50 JKAA CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 2871803 FBJXYPNGKFGRRS-UHFFFAOYSA-N 484.624 5.163 0 50 JKAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)c1 2875600 WAPFQQCAYVBFEF-SJLPKXTDSA-N 450.848 5.458 0 50 JKAA O=C(c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccc(C(=O)O)c(C(=O)O)c1 2941445 PIWSXCDYJZKBOA-UHFFFAOYSA-N 479.488 5.085 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1 2998365 RHADKIJDTSAHHQ-UHFFFAOYSA-N 453.976 5.752 0 50 JKAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1OC 2999308 ZTDFIXHYFFDVLE-UHFFFAOYSA-N 475.595 5.621 0 50 JKAA COc1cccc(C(=O)N(Cc2cc3ccc(C)cc3nc2-c2cccc(C)c2)C2CC2)c1OC 11971727 ICLGSUXSCJOTJB-UHFFFAOYSA-N 466.581 6.341 0 50 JKAA CCN(CC)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1cccc(F)c1C 12281167 UAROBXWHNUMLRD-UHFFFAOYSA-N 464.537 5.389 0 50 JKAA C[C@@H]1S[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N(c2ccc(F)cc2)C1=O 12416993 SPVJLOUABDYLHY-OWJWWREXSA-N 452.938 5.347 0 50 JKAA Cc1cccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2I)c1 15722782 WYZATJDUIDXMKU-RCCKNPSSSA-N 482.321 5.009 0 50 JKAA COc1cccc(/C=C2\SC(=S)N=C2O)c1OCCOc1cccc(C(F)(F)F)c1 16212600 VYJDAFGCUUXFQG-YBEGLDIGSA-N 455.479 5.501 0 50 JKAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccccc1 16347078 GFQHJOWHSVTCOY-UHFFFAOYSA-N 495.000 5.567 0 50 JKAA O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 20436128 OUQCTNVPYQHPBV-UHFFFAOYSA-N 497.813 6.219 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCN(C(C)C)CC2)cc1 20777928 OQEBPVSBGNBZFF-QFIPXVFZSA-N 454.412 5.502 0 50 JKAA CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 28769051 PVLHOJXLNBFHDX-DZSPPTEKSA-N 460.743 6.741 0 50 JKAA biogenic COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 239309046 HEBAGMRSQMHYQB-GMAHTHKFSA-N 469.766 6.353 0 50 JKAA Clc1ccc2c(c1)N=C(c1ccccc1Cl)c1ccc(Cl)cc1N=C2c1ccccc1Cl 240555814 GXKCOPCHQHFFQR-UHFFFAOYSA-N 496.224 8.952 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)cc2)cc1 245241366 BTBQABFDMBTQOP-UPVQGACJSA-N 467.338 6.229 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 257347076 RIXNFYQZWDGQAE-IAQYCRETSA-N 498.748 7.804 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(C(=O)c1cc(-c3ccccc3)no1)CC2 299782465 GFFBPJXVDUGDIX-XMMPIXPASA-N 483.612 5.212 0 50 JKAA O=C(Nc1cccc(N2CCCNC2=O)c1)c1cc(-c2ccccc2Cl)nc2ccccc12 1875336274 BLGSIJWYJPGDMX-UHFFFAOYSA-N 456.933 5.727 0 50 JKAA O=C(OCc1nnc(-c2ccccc2Br)o1)[C@@H]1[C@@H](c2ccccc2)[C@H]2C=C[C@H]1C2 1875338686 HPROWOQLISUSLB-LRGYGIHKSA-N 451.320 5.148 0 50 JKAA O=C(NCc1ccc(-c2ccc3ccccc3c2)cc1)N[C@@H]1Cc2n[nH]cc2[C@@H](C(F)(F)F)C1 1875353187 XGBLJSVDTBAAMY-GMAHTHKFSA-N 464.491 5.690 0 50 JKAA CC(C)c1c(NC(=O)c2ccc(OCc3ccc4nsnc4c3)cc2)c(=O)n(-c2ccccc2)n1C 2325852497 IHXTUOYCPIXDEV-UHFFFAOYSA-N 499.596 5.135 0 50 JKAA C/C(=C\c1ccc(Br)s1)CNCc1cn(-c2ccccc2)nc1-c1ccncc1 2325862462 UZJDNOBLOQWFAZ-GHRIWEEISA-N 465.420 5.951 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1122102 QRTJLURCQMNONN-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 1128758 PEWPGYDSFJBTJO-UHFFFAOYSA-N 457.770 5.085 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4O)c3n2)cc1 1219008 DQZXTKASAFYBKJ-UHFFFAOYSA-N 462.815 5.035 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccc(Cl)cc2)cc1 1241604 NYHOAAYWHGKQFF-UHFFFAOYSA-N 478.961 5.356 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OC/C=C/c3ccccc3)cc12 1799038 BQTULJMUGNXMJO-FMIVXFBMSA-N 477.354 7.131 0 50 JKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccccc1Br 2287567 WKNORPIQRKBHKL-UHFFFAOYSA-N 460.349 5.615 0 50 JKAA CCCCOc1ccc(/C=c2/sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1OCC 2373909 YDQCRCLDOKBGBB-UDWIEESQSA-N 490.412 5.250 0 50 JKAA FC(F)(F)c1cccc(-[n+]2cc(-c3ccc(Br)cc3)n3c2CCc2ccccc2-3)c1 2597909 ZFXNQQVYOCGMIH-UHFFFAOYSA-N 470.312 6.301 0 50 JKAA CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@H](C)C2 2805937 AFOFGSJVJCABMZ-GUYCJALGSA-N 484.445 6.541 0 50 JKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccccc1Br 2845277 IIGXBWRDPOTQTM-UHFFFAOYSA-N 465.347 6.642 0 50 JKAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C2CCCCC2)c(C)c1 2849102 QBNNZGZDGVINDA-UHFFFAOYSA-N 482.568 5.593 0 50 JKAA O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1ccc2c(c1)OCCO2 2972464 ISMICMFJUPXHCR-UHFFFAOYSA-N 462.330 5.214 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1C 2985576 WGHXCIOGYWPYEL-UHFFFAOYSA-N 486.380 6.245 0 50 JKAA COc1ccc(/C=C/C(=O)OCc2cccc(COC(=O)/C=C/c3ccc(OC)cc3)c2)cc1 3129934 GVIABMYFCXCEBV-OTYYAQKOSA-N 458.510 5.217 0 50 JKAA O=C(NC[C@H]1CCCO1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccc(Cl)cc1 8779058 IPHIHWUIVUUFCC-KRFWEUHSSA-N 476.960 5.198 0 50 JKAA COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3)CCCC2)cc1 8829914 RRSYVDQGONZHED-UHFFFAOYSA-N 474.557 5.415 0 50 JKAA CCCCc1nc(CN2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)c[nH]1 11661701 IYUVALKDLKXIPY-UHFFFAOYSA-N 450.671 5.226 0 50 JKAA COc1ccc(/C=C/CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2ccccc2)[C@@H]3OC)cc1 11788592 FXTXWZAVRGDWTM-BUWLEHTGSA-N 496.651 5.171 0 50 JKAA Cc1ccc(-n2cc(CN(C)Cc3nc(-c4cccnc4)no3)c(-c3cccc(C)c3)n2)cc1 12028422 YTDRJIDKSTVIDD-UHFFFAOYSA-N 450.546 5.233 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)/C=C/c2cccc(F)c2F)C1 12151809 GPQIIWCSPBRGQG-GNISGLHKSA-N 466.557 5.170 0 50 JKAA COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccc(Br)cc3)C2)c(OC(C)=O)c1 12379985 GHPVWBWXKBZWPO-HSZRJFAPSA-N 493.357 5.375 0 50 JKAA CC(C)(C)[C@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1C1(N2CCOCC2)CCCCC1 12381219 OFZGTWQIVANFBY-FLJMFPIGSA-N 478.468 5.772 0 50 JKAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCCC(C)C)cnc2n1CCCc1ccccc1 14538178 AJTAWMYPGFVWDI-HSZRJFAPSA-N 492.620 5.031 0 50 JKAA Fc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1c1cccc(Br)c1 15636981 PXAZIWJDJVSEDF-OAQYLSRUSA-N 474.171 6.706 0 50 JKAA CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 17779085 LPJKBRVZGSVKTE-BGYRXZFFSA-N 464.635 5.138 0 50 JKAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=S)Nc1ccc2c(c1)OCCO2 20294329 KUVLQBNFKRFOGM-UHFFFAOYSA-N 463.390 5.435 0 50 JKAA Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1 34177219 WJEOLQLKVOPQFV-UHFFFAOYSA-N 498.656 5.257 0 50 JKAA biogenic,investigational CC(C)c1ccc(N2C(=O)C[C@@H](Sc3nc(-c4ccccc4)c4ccccc4n3)C2=O)cc1 96279694 YJWUWMQIURGNJV-HSZRJFAPSA-N 453.567 5.844 0 50 JKAA COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccccc4Cl)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 226630363 AOEOMIYDIBLDOG-BIQRORRISA-N 497.978 5.781 0 50 JKAA O=C(NC[C@H]1CC[C@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1)OCc1ccccc1 239297260 DVFYZOLTYJFPOU-XUTJKUGGSA-N 489.568 5.310 0 50 JKAA COC(=O)C[C@@H]1CC[C@H]2[C@H](CC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)[C@@]1(C)CC(=O)OC 257349372 NTAQGWHZPYUDNV-CNTKVDRJSA-N 462.715 7.050 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 257349419 OASNGRIZNZQEAH-MALPIRADSA-N 490.772 9.253 0 50 JKAA Cc1c(Cl)nc(C2CC2)nc1N1CC([C@H]2CCCCN(C(=O)[C@@H]3CCCC4(CC4)C3)C2)C1 1875337049 QHLARNLUXMKPQK-UXHICEINSA-N 457.062 5.351 0 50 JKAA C[C@@H](Cc1ccc(-c2ccccc2)cc1)NCc1oc2ccc(Cl)cc2c1-c1ccccc1 1875352020 QFVFJENUEYFKNY-NRFANRHFSA-N 451.997 8.141 0 50 JKAA CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1 2325814113 WPJAOHFPXGCVSV-MHZLTWQESA-N 499.586 5.858 0 50 JKAA O=C(NC1CCCCC1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 647005 CUXJAPINNVFJAB-SJORKVTESA-N 471.321 5.368 0 50 JKAA CCOc1cc(C(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc(OCC)c1OCC 722615 UEAQBHJJHJHKPX-UHFFFAOYSA-N 464.493 6.082 0 50 JKAA CCOc1ccc2nc(N3C(=O)[C@@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)sc2c1 826050 OIIWPZIVHPSWLM-SNDHGLFQSA-N 452.535 5.092 0 50 JKAA O=C(Nc1nccs1)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 1123500 IRSQOMLPYWEVQE-UHFFFAOYSA-N 470.583 5.330 0 50 JKAA COc1ccc(Cc2nnc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)s2)cc1OC 1131244 SVFHTNHXUIIMQV-QHCPKHFHSA-N 477.611 5.618 0 50 JKAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC2CCCCCC2)cc1 1138127 ZHVMUEPNQSNOTH-UHFFFAOYSA-N 492.641 5.543 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCC2 1214652 RFHYPFDJKHOVFG-UHFFFAOYSA-N 470.978 5.559 0 50 JKAA COc1cccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3C)n2-c2ccccc2)c1 1439671 XICUVMAGMISQMZ-UHFFFAOYSA-N 494.020 5.581 0 50 JKAA O=c1oc2cc(OCc3c(Cl)cccc3Cl)ccc2cc1-c1nc2ccccc2s1 1799113 UZKSOQMRYOCLOS-UHFFFAOYSA-N 454.334 6.956 0 50 JKAA biogenic Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1ccccc1Cl 2246907 KSMMVGDQKVNGEL-XZOQPEGZSA-N 465.315 5.937 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(C5CCCCC5)n4N)cc3)sc2c1 2438853 SYEGLLABTQCWCT-UHFFFAOYSA-N 478.647 5.356 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccccc1I 2595277 DJRPWJKLIQUVQP-UHFFFAOYSA-N 474.264 5.553 0 50 JKAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4ccc(-n5cccn5)cc4)cc3N2)cc1 2730166 DWQNGKWSKHXZBI-JTHBVZDNSA-N 494.521 5.310 0 50 JKAA O=C(Nc1ncnc2oc(-c3ccco3)c(-c3ccco3)c12)C(c1ccccc1)c1ccccc1 2810816 IHPHADWUUTWHSK-UHFFFAOYSA-N 461.477 6.513 0 50 JKAA Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(/C=C2/N=C(c3ccccc3)OC2=O)c1 2812763 GDSIMVWOXJAHEV-KGENOOAVSA-N 468.336 6.104 0 50 JKAA CCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)cc(Cl)c1OCCCOc1ccccc1 2822793 SPVLNGFHVLMUFY-HMMYKYKNSA-N 467.905 5.524 0 50 JKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5cc4OC)cc3)nc2c1 2831862 VIUDXUOLDVQIBD-UHFFFAOYSA-N 481.577 6.346 0 50 JKAA CCOc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1Br 2842866 KAHHNEDNFQXDEK-UHFFFAOYSA-N 453.361 6.377 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc1 2979012 HHENIFNJJNDCML-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA CC(C)CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC(C)C 4683300 LGBAGUMSAPUZPU-UHFFFAOYSA-N 474.726 8.774 0 50 JKAA in-vitro Cc1nc(-c2ccc(C(=O)Nc3cccc([C@H]4OCC(C)(C)[C@@H](C(C)C)O4)c3)cc2)cs1 9614320 ADULMVYYXHFGKB-NOZRDPDXSA-N 450.604 6.467 0 50 JKAA C[C@H](c1cccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1ccccc1F 11910319 NAPWFYGEICKPOR-HXUWFJFHSA-N 474.601 6.765 0 50 JKAA Cc1nn(C)c(Cl)c1CN1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 12159198 VWEWULIPPGLSEE-JOCHJYFZSA-N 489.060 5.178 0 50 JKAA Cc1ccc(NC(=O)CC[C@H]2CN(CC(C)C)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1 12190941 SQVGOTYSJKQHOI-RPLLCQBOSA-N 480.672 5.022 0 50 JKAA COc1ccc(CNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)cc1OC 12592131 NRDMLCVYAJNRJS-UHFFFAOYSA-N 451.929 5.639 0 50 JKAA CCCCN1CCN(C(=O)c2cc(-c3cccc(OCC)c3)nc3ccc(Br)cc23)CC1 13321631 KFORTPKDXBSLRS-UHFFFAOYSA-N 496.449 5.621 0 50 JKAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(CC[C@H](C)c4ccc(C)o4)CC3)C2=O)cc1 14531766 GMNXFTLXYXQVBI-NRFANRHFSA-N 481.637 5.045 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3nsnc3c2)CC1 14978303 QGNRYGFQGMUAFE-DEOSSOPVSA-N 494.661 5.487 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3ccoc3)nnc2SCc2cccc(Cl)c2)c1 15068164 AYCMTDWLAJCHIH-UHFFFAOYSA-N 454.983 5.447 0 50 JKAA Cc1ccc(SCc2cc(O)nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1 18106937 GMXOVSWRMQJDGU-UHFFFAOYSA-N 466.415 5.821 0 50 JKAA Cc1c(CN2CCC(n3c(C4CCCCC4)nc4cccnc43)CC2)c(=O)n(-c2ccccc2)n1C 19741785 CXFOQQQMMBSBKK-UHFFFAOYSA-N 484.648 5.114 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 19880752 JNRIDGBHUXHNHD-JTSKRJEESA-N 471.376 5.770 0 50 JKAA C[C@H]1CCc2c(C(=O)Nn3c(=S)[nH]c4sc5c(c4c3=O)CCCCCC5)csc2C1 20562826 SRFOYHNUVSPRMP-LBPRGKRZSA-N 459.662 5.350 0 50 JKAA O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)C[C@H](NCc1cccc(C(F)(F)F)c1)CC3 20598644 ZNUCXASWZGDLFQ-LJQANCHMSA-N 487.522 5.311 0 50 JKAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCC[C@H]1c1ccc(F)cc1 21150838 SPJNZEVOPLQCRF-KRWDZBQOSA-N 460.456 5.593 0 50 JKAA Cc1c(Br)cccc1NC(=O)CC[C@@H](C)CC(=O)Nc1cccc(Br)c1C 25539773 WFVUSPRSENDEJO-CYBMUJFWSA-N 496.243 6.212 0 50 JKAA Cc1cc([C@H](C)Nc2ccc(F)c(-c3cc(C)c(C(=O)NC4(C(=O)O)CC4)c(C)c3)c2)ccc1Cl 68246450 YVHNBORUVLWCKF-SFHVURJKSA-N 494.994 6.591 0 50 JKAA in-vitro CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)cc(OC)c21 72105556 NXZZNXUALWSJSD-UHFFFAOYSA-N 488.628 6.159 0 50 JKAA in-vitro O=C1[C@H]2[C@@H](c3cccc(Cl)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1 136283580 DXAKBAZQJKEEPE-PWRODBHTSA-N 483.749 5.154 0 50 JKAA Cc1c(CC(=O)NC[C@@H]2CCCN3CCCC[C@@H]23)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 170613432 JIAANJPLIOZPLQ-CYFREDJKSA-N 478.633 5.377 0 50 JKAA COc1cccc(NC(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)c1 334161655 FZLYZYQGEJXUFV-XYBIIGPKSA-N 497.720 6.041 0 50 JKAA COc1ccc(NC(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)cc1 334162389 SLDMGRWQYJUQTC-XYBIIGPKSA-N 497.720 6.041 0 50 JKAA CC(=O)N1C[C@H](C)CC[C@@]12O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 1857524455 JXAZKNVJWYDQJY-ZPWHNEAVSA-N 455.683 5.546 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC(Cc4ccccc4)C3)c12 1875318854 XBOJUKSCPADGPO-UHFFFAOYSA-N 451.448 5.532 0 50 JKAA O=C(C[C@H]1Cc2ccccc2NC1=O)N[C@H](CCc1ccccc1)c1ccc(Cl)c(Cl)c1 1875346686 LSFAEWALETWLPL-HYBUGGRVSA-N 467.396 5.985 0 50 JKAA Clc1ccc(OCc2ccc(-c3nc(-c4ccc(-n5cnc6ccccc65)nc4)no3)cc2)cc1 1875353394 RGPHAORARWHHKL-UHFFFAOYSA-N 479.927 6.370 0 50 JKAA CC(C)(C)c1ccc(N(C(=O)c2ccccc2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 1875362788 SXRVXSPNOQPKRM-MUUNZHRXSA-N 468.641 6.821 0 50 JKAA Cc1ccc(Oc2ncccc2-c2noc(-c3ccnc(-n4ccnc4)c3)n2)c(Br)c1 2325776756 VAPCMXUXVIUEKK-UHFFFAOYSA-N 475.306 5.243 0 50 JKAA O=C(N[C@H](c1ccc2c(c1)OCCO2)c1ccccc1Cl)c1cnoc1Cc1ccccc1 2325825562 VHEMBIGACMLDFU-RUZDIDTESA-N 460.917 5.209 0 50 JKAA O=C(NC[C@@H]1CC(c2ccc3c(c2)CCO3)=NO1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 2325853417 OWRGDSAZQDOXCZ-CHYBTZLKSA-N 471.601 5.404 0 50 JKAA Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Br)c2)sc1C 1119608 PREXBFIPXDSJGW-SFHVURJKSA-N 467.344 5.379 0 50 JKAA CC(C)c1ccc(-c2cc(C(=O)NCc3ccncc3)c3cc(Br)ccc3n2)cc1 1139124 SDVFJFYZMAWGTJ-UHFFFAOYSA-N 460.375 6.113 0 50 JKAA COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(C)cc1 1163832 BUTNTUBOVOVCIB-FYJGNVAPSA-N 493.357 5.442 0 50 JKAA Cc1ccccc1Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@]3(C)C2=O)cc1 1179621 QMGNVTNNVDMETM-JNYLOVITSA-N 471.556 6.574 0 50 JKAA O=C(Nc1cccc2ccccc12)c1cc(Br)ccc1I 1203203 SIESYQZWTROQFD-UHFFFAOYSA-N 452.089 5.459 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1F 1251666 KXFHKIMLPLHLJB-UHFFFAOYSA-N 498.381 5.270 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)c3ccccc3n2)cc1OC 2085369 KWUOZNYTNPKVBW-UHFFFAOYSA-N 474.385 5.867 0 50 JKAA CCCCOc1cccc(-c2cc(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccc3n2)c1 2105286 QJSHWURDEZFASX-UHFFFAOYSA-N 465.380 7.640 0 50 JKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 2233717 FRQDBWILWPOPFI-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA CCCCCCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2cc1O 2568451 VYVVTOBGPAOQII-UHFFFAOYSA-N 456.464 6.493 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cnn4c(C(F)F)cc(C5CC5)nc34)c2C(N)=O)C1 2780991 RXLPZVKGBWPMLE-GFCCVEGCSA-N 487.576 5.108 0 50 JKAA CC(C)c1ccc(CNC(=O)Nc2cccc(NC(=O)NCc3ccc(C(C)C)cc3)c2)cc1 2870224 VOJXHXFFAIQNNS-UHFFFAOYSA-N 458.606 6.577 0 50 JKAA COc1ccc(CSc2nc3ccc(Br)cc3c(=O)n2-c2ccccc2)cc1 2872989 QJWYCCGBKGSPRU-UHFFFAOYSA-N 453.361 5.449 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@H](C(C)(C)C)C2 2985941 JQHPENLYLULXBJ-HNNXBMFYSA-N 468.644 6.474 0 50 JKAA Cc1cccc(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)cc2)c1C 3612351 YCGYTSCKAVQXQD-KRWDZBQOSA-N 456.464 5.981 0 50 JKAA COc1ccc(-c2csc(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C(C)C)cc3)n2)cc1F 4030739 RCYNNHDJLIKHDB-SANMLTNESA-N 489.591 7.576 0 50 JKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cccc(Br)c1 6430206 DUISFERPLPMERA-UHFFFAOYSA-N 467.348 5.088 0 50 JKAA O=c1/c(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)sc2nc3ccccc3n12 8400394 TVKXFORGCXEDQH-MYYYXRDXSA-N 468.965 5.843 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1 8741176 URAVESZYSNKCLR-UHFFFAOYSA-N 460.559 5.504 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccccc2Cl)CC1 12000639 LVTYKQPHMCQFHT-NDEPHWFRSA-N 474.048 5.863 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2cccc3nccnc23)CC1 12098633 BYPABVZCDQFLMC-RUZDIDTESA-N 489.019 5.472 0 50 JKAA COc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)ccc1F 12130093 PSWMLVFLCAOZNY-AREMUKBSSA-N 482.571 5.470 0 50 JKAA Cc1ccccc1CC(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 12242586 VFPOWEOAZTVGBH-UHFFFAOYSA-N 471.532 5.286 0 50 JKAA CC(=O)Oc1c(Br)cc(Cl)cc1/C=C/c1cc(OC(C)=O)c2ccccc2n1 12379986 DOTVHTSYTIHJQN-BQYQJAHWSA-N 460.711 5.672 0 50 JKAA CC(C)Cn1cc(C(=O)N[C@H](C)c2cccc3ccccc23)c(=O)c(C(=O)N2CCCCCC2)c1 12512787 WTPYZUJHKRXLIA-OAQYLSRUSA-N 473.617 5.165 0 50 JKAA COc1ccc(CN(C(=O)Cc2ccc(F)cc2)C2CCCC2)cc1OCc1cccs1 14998497 ZDLWQDMEUDRCHS-UHFFFAOYSA-N 453.579 5.989 0 50 JKAA COc1cc(CN(C(=O)c2ccc(C)s2)C2CCCC2)cc(OC)c1OC[C@@H]1CCCO1 14999841 FLMBJSQCUKVUDP-FQEVSTJZSA-N 459.608 5.217 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc([C@@H]3C[C@@H]3c3ccc(Cl)cc3)n2CC)cc1 20214532 ISHLRFQVSIEENH-WOJBJXKFSA-N 456.999 5.352 0 50 JKAA CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccnc4)nc4ccc(C)cc34)c2C(=O)OC)C1 20562993 PTUSUWIWPIAWNM-QGZVFWFLSA-N 485.609 6.221 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1cccc(Br)c1 137820388 VPUQDMIIANHJIA-PCCBWWKXSA-N 483.749 5.154 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc4c(c3)OCCO4)C2=C1O 409415439 IKDQXIHHOYHNBO-RUZDIDTESA-N 471.557 5.308 0 50 JKAA COc1ccc([C@H]2CCN(C(=O)c3cc4c(C)nn(-c5ccc(Cl)cc5)c4s3)C2)cc1 1776002825 GJLNHXMGWSOFIL-KRWDZBQOSA-N 451.979 5.687 0 50 JKAA Cc1ccc(CC(Cc2ccc(C)cc2)N(C)c2nnnn2Cc2cccc(C(F)(F)F)c2)cc1 1875346887 ODBUGGLOOQVAKW-UHFFFAOYSA-N 479.550 5.647 0 50 JKAA O=C(Nc1c(C(=O)Nc2ccc(Br)cc2)cnn1-c1ccccc1)c1ccccc1Cl 727192 SRGUBXGCKYIWSQ-UHFFFAOYSA-N 495.764 5.793 0 50 JKAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(Cl)cc1Cl 999369 YSRFCKRBLMWIGV-UHFFFAOYSA-N 485.311 5.175 0 50 JKAA Cc1sc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)nc1-c1ccccc1 1073660 INGNIOWJCOLZDZ-UHFFFAOYSA-N 456.958 6.634 0 50 JKAA Cc1c(OC(=O)N2CCOCC2)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc12 1096600 DMPMCCZYHRBOEU-UHFFFAOYSA-N 490.459 5.228 0 50 JKAA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 1112613 XXLGCMJQPDUNKN-UHFFFAOYSA-N 491.613 5.380 0 50 JKAA CCc1cc(C)cc(OCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)c1 1124306 LAPUXZDVGBIHLD-UHFFFAOYSA-N 472.614 5.126 0 50 JKAA CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc(Br)cc1 1136845 SMHNYJRDEXQHAN-UHFFFAOYSA-N 465.804 5.420 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1 1182111 QOKAVAPMBORYMC-UHFFFAOYSA-N 461.568 5.289 0 50 JKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3cccc(I)c3)C2)c(=O)o1 1229888 JWJWFRQKZUBTOA-IBGZPJMESA-N 489.334 5.616 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c(C)c1 1849185 QSUFZQAJXFZTNO-UHFFFAOYSA-N 453.926 6.031 0 50 JKAA Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5)nnc23)CCCC4)cc1 2183411 VDJGDWHEDZOUCR-UHFFFAOYSA-N 458.612 5.574 0 50 JKAA CCOC(=O)c1cnc(Nc2nc3ccccc3s2)nc1CSc1ccc(Cl)cc1 2327823 DGCFWSYXSIRFRK-UHFFFAOYSA-N 456.980 5.952 0 50 JKAA Cc1ccc(-c2csc(-c3cc4cc(Br)cc(Br)c4oc3=O)n2)c(C)c1 2496633 HHIDJWJHDDMZMD-UHFFFAOYSA-N 491.204 6.725 0 50 JKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(Br)cc23)c1 2763786 ZIWZZUUPVWLKJJ-UHFFFAOYSA-N 489.369 6.320 0 50 JKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 2766291 UPBFUDCJFNEIGP-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H](CC)Oc2ccc(C)c(C)c2)sc2c1CC[C@H](C(C)(C)C)C2 2783323 BNAKNGWFPOPPED-RXVVDRJESA-N 471.663 6.489 0 50 JKAA Cn1c(SCc2cccc(Cl)c2)nnc1-c1ccc(NC(=O)COc2ccccc2)cc1 2843585 BOJVUORTFMKMJA-UHFFFAOYSA-N 464.978 5.445 0 50 JKAA COC(=O)Cc1c(C)c2cc(Cl)c(OCC(=O)c3ccc(Cl)c(Cl)c3)cc2oc1=O 2856804 HKZCVPPBKGOJAI-UHFFFAOYSA-N 469.704 5.039 0 50 JKAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCSc1ccc(Cl)cc1 2983668 YILUAXWXXURFJR-UHFFFAOYSA-N 495.453 5.097 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)ccc3o2)cc1 9113775 ZFMVMEGKIINHNY-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA COc1ccccc1[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)N1CCC(C)CC1 11905343 KXJLNPLYEOWYLU-JOCHJYFZSA-N 498.421 5.316 0 50 JKAA COc1cccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1 12331002 QCEXVOKIVZPMRI-HHHXNRCGSA-N 464.581 5.331 0 50 JKAA C[C@@H](CN1CCC(O)(c2ccc3oc(C(=O)NCc4cccs4)cc3c2)CC1)c1ccccc1 12450929 DZAHPHWEIMTKTB-FQEVSTJZSA-N 474.626 5.511 0 50 JKAA COc1ccc([C@@H](c2nccc3cc(OC)c(OC)cc23)[C@H](O)C(Cl)(Cl)Cl)cc1OC 16227236 YTQUEGANAUQFCR-FPOVZHCZSA-N 486.779 5.132 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)Cc2ccccc2)ccc1N1CCCCC1 16401004 BWVQARPSHBRDCA-UHFFFAOYSA-N 461.993 6.072 0 50 JKAA O[C@H](CN1CCN(c2ccc(Cl)cc2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 19770907 WDYPLTSTWNHYKB-OAQYLSRUSA-N 488.846 5.938 0 50 JKAA Cc1cccc(Cn2cc(Cl)c(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)n2)c1 20616938 KZBPNDBQSOUHPT-UHFFFAOYSA-N 453.877 5.113 0 50 JKAA c1ccc2c(c1)C1C3=C4C5c6ccccc6C(c6ccccc65)[C@@H]4[C@@H]4CCCC[C@@H]4[C@H]3C2c2ccccc21 71782675 RRBWENYMZIHSCD-YITKELKJSA-N 488.674 8.917 0 50 JKAA CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 98044023 XLPAINGDLCDYQV-HWTLPYPISA-N 454.695 7.752 0 50 JKAA endogenous,in-man O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21 117522788 MVGWUTBTXDYMND-QGZVFWFLSA-N 457.492 6.928 0 50 JKAA in-man Cc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3cnc4ccccc4n3)C2)cc1 225504693 XCOVWHCGKHNUDD-AREMUKBSSA-N 451.599 5.207 0 50 JKAA O=C1C2[C@H](c3ccccc3)N(CN3[C@H](c4ccccc4)[C@H]1[C@@H]3c1ccccc1)[C@H]2c1ccccc1 239306255 GQEOESVBSCGECK-FGDOCSQISA-N 456.589 6.355 0 50 JKAA Cc1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(C)cc2C)cc1 245245306 CJXPKDUGMDGRPS-DXBVXKBHSA-N 492.044 6.065 0 50 JKAA CC(C)[C@H](NC(=O)c1cc(-c2ccc(Br)cc2)on1)c1nc(-c2ccccc2)no1 252494171 NMVBTFBMMMWQAA-IBGZPJMESA-N 467.323 5.281 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@@]6(CC[C@H](C)CO6)[C@H](C)[C@@]5(O)[C@@]4(C)CC[C@H]32)C1 257357038 LSTPNGHBHSKIKM-HMQJLHRHSA-N 472.666 5.400 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@H]3C4=C[C@]31CCCCCCCCC4)C2 257357568 OXQFYYLJPQMQQP-AFVNKVQTSA-N 463.666 5.932 0 50 JKAA CC[C@H](c1ccccc1)c1nnc(NC(=O)c2cc(-c3ccccc3C)nc3c2cnn3C(C)C)s1 1875296309 PELMNLNFNOQXHO-HXUWFJFHSA-N 496.640 6.633 0 50 JKAA CC1(C)C2CCC1(CC(=O)N1CCC[C@H]3CN(c4cc(C5CC5)nc(Cl)n4)CC[C@@H]31)CC2 1875337102 TVWCADSUZUGKAS-AIJLCFIGSA-N 457.062 5.431 0 50 JKAA CC(C)C[C@H](CCO)CNc1cc(C(=O)N2CCC[C@H]2c2cccc(C(F)(F)F)c2F)ccn1 1875360736 IEAWEEFTGCLFLU-UWJYYQICSA-N 481.534 5.673 0 50 JKAA Cc1ccc([C@@H](NC(=O)[C@@H](C)n2ccnc2-c2ccccc2)c2cccc(S(C)(=O)=O)c2)c(C)c1 2325828207 AWWBKWSSHNTRJR-RLWLMLJZSA-N 487.625 5.037 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1cc(Cl)c(Cl)cc1Cl 1059934 KBWQFOIMJTTZIQ-UHFFFAOYSA-N 475.703 5.070 0 50 JKAA Cc1ccc(C(=O)COc2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)cc2)cc1 1155469 JZJYDQWOVDUGGW-NPYONTDKSA-N 499.566 5.653 0 50 JKAA Cc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1C 1200236 QMJJTVUQQJHHJU-UHFFFAOYSA-N 473.579 5.445 0 50 JKAA aggregator COc1ccc(-c2nnc(SCC(=O)c3ccc(OC)c(OC)c3)n2-c2ccc(Cl)cc2)cc1 1247214 WNDYWJANBBYJMG-UHFFFAOYSA-N 495.988 5.589 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1 2507693 OADKFCWSEWUCPX-UHFFFAOYSA-N 498.439 6.225 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C(C)(C)C)cc2)c1 2544671 QZPRBFBBXGAZQM-UHFFFAOYSA-N 486.641 6.183 0 50 JKAA CCOC(=O)c1c(N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)sc2c1CCC2 2678277 AKSGTGZMWGLIPZ-LJQANCHMSA-N 475.825 5.260 0 50 JKAA CCCc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(=O)Nc4ccccc4F)ccc3c2=O)cc1 2826487 UYPSEPUGUUPMIT-UHFFFAOYSA-N 499.460 6.588 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1 2880161 GEANWADLVGXWJA-UHFFFAOYSA-N 493.412 5.453 0 50 JKAA O=C(c1cccc2ccccc12)N(Cc1ccc(F)cc1)c1ccc(I)cc1 2885454 NSZYYTQSPQEHKQ-UHFFFAOYSA-N 481.308 6.431 0 50 JKAA O=P(Nc1ccc(Br)cc1)(Oc1ccccc1Cl)Oc1ccccc1Cl 2893030 FVVGLZYMJVZZAE-UHFFFAOYSA-N 473.090 7.434 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 2984842 XKKQTZJATDFWSI-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA Cc1oc(/C=C/c2cc(C(=O)NCc3ccccc3)c(C)o2)cc1C(=O)NCc1ccccc1 3197052 PMASJFQPYNNHLB-BUHFOSPRSA-N 454.526 5.520 0 50 JKAA COc1cccc(/C=C/C2=NN(c3cccc(Cl)c3)[C@H](c3cccc(OC)c3OC)C2)c1OC 4012044 DVBWUJNQWXFIDX-NSFRLNINSA-N 478.976 6.395 0 50 JKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 8455348 DTXFEEUVMGCCRQ-UXVSBZDTSA-N 482.436 7.195 0 50 JKAA Cc1cccc(OCCSc2nc3ccc(NC(=O)COc4ccccc4C)cc3s2)c1 8673643 ZBHNJXFASIVHIA-UHFFFAOYSA-N 464.612 6.102 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1cc(Cl)ccc1Cl 9235434 YXLCWAVGSZSIMK-UHFFFAOYSA-N 456.354 5.423 0 50 JKAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(CC[C@@H](C)c3ccc(C)o3)CC2)n(C)n1 12192276 PRXPQWAYQQVNQC-QFQXNSOFSA-N 476.665 5.219 0 50 JKAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2Cl)CC1 12381871 PSVVPSGDQDLJQZ-UHFFFAOYSA-N 476.020 5.415 0 50 JKAA O=C(c1ccc(F)cc1)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN12 13616391 JXNWIJMOCNBXED-REWPJTCUSA-N 451.295 5.341 0 50 JKAA CCc1ccc([C@@H](Cc2ccc(OCCN3CCCC3)cc2)C(=O)c2ccccc2Cl)nc1 95918070 HUHZTNVGOBGPNU-RUZDIDTESA-N 463.021 5.981 0 50 JKAA COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc(C)c4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 101024152 NRSQKHRONUZYCC-JFTOOJIJSA-N 477.560 5.436 0 50 JKAA Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 113624125 GQBRZBHEPUQRPL-LJQANCHMSA-N 482.536 6.743 0 50 JKAA in-vitro CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H](OC(=O)CCC)[C@@H](NC(C)=O)[C@@]4(C)CC[C@H]32)C1 253498190 JRXLFNJQTLWQPW-MVDGXQCCSA-N 487.681 5.488 0 50 JKAA CC(C)(C)N1C(=O)C[C@H](C(=O)N2Cc3ccccc3OC3(CCC3)C2)[C@H]1c1ccc(Cl)c(F)c1 1875346376 BPAZOVQBGZUGSS-YADARESESA-N 484.999 5.511 0 50 JKAA Fc1ccc(-c2nn(-c3ccccc3)cc2CN[C@@H]2CC[C@H](c3ccc(C(F)(F)F)cc3)C2)cc1 1875352209 XHWDYUJVSDZRIY-SQJMNOBHSA-N 479.521 7.123 0 50 JKAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 670024 LXBLHBBDUNCEQL-YCIYHOANSA-N 467.874 5.930 0 50 JKAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC2CCCCC2)cc1 843116 DARCQNJUIGWMDK-UHFFFAOYSA-N 478.614 5.153 0 50 JKAA COCc1cc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)ccc1OC 986111 BKRSCWITVJJBRB-SANMLTNESA-N 471.582 5.469 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCC(=O)C(C)(C)C)cc12 1788410 FTZSEDLUXADKCB-UHFFFAOYSA-N 459.336 6.033 0 50 JKAA biogenic Cn1c(CSc2nc(N)c3c4c(sc3n2)CCCC4)nnc1SC/C=C/c1ccccc1 1801116 WCYGDDFKISQXTJ-JXMROGBWSA-N 480.688 5.379 0 50 JKAA CCOc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccccc2)cc1 2541818 BYSONWLQDFMUSQ-UHFFFAOYSA-N 456.398 6.932 0 50 JKAA Cc1[nH]c2ccccc2c1C(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 2871604 RIUAZYJWCIDPQP-UHFFFAOYSA-N 497.601 6.472 0 50 JKAA Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 10013027 WXQYQHZOIXIPGM-UHFFFAOYSA-N 482.314 7.123 0 50 JKAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)c(OC)c(Cl)c3)cc2Cl)CC1 13954762 BEXWOMFULUGEPJ-UHFFFAOYSA-N 484.811 5.356 0 50 JKAA COc1ccc(-c2cc(O)nc(Sc3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)n2)cc1 18254366 LSIGVPURCWKUIV-UHFFFAOYSA-N 487.968 6.171 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc21 20603892 NZXKWHFHCSHBDA-UHFFFAOYSA-N 493.510 6.681 0 50 JKAA O=C(CSC(=S)N1CCCC1)N1N=C(c2cccs2)C[C@H]1c1ccc(Cl)cc1 33814625 AGWRAKVORWZXFU-KRWDZBQOSA-N 450.054 5.193 0 50 JKAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1cccc(Cl)c1 35999801 YAHKMGZQLOSOPM-QFIPXVFZSA-N 487.781 5.207 0 50 JKAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O 38529132 JMBKBGOKNZZJQA-QHCPKHFHSA-N 482.577 5.016 0 50 JKAA biogenic,in-vitro CCN(CC)CC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2cccc(Cl)c2)c2ccccc21 71767376 XFOYUGKNSRZAEC-MUUNZHRXSA-N 462.037 5.752 0 50 JKAA CC[C@H](C)c1ccc([C@H](C)NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 229877776 ZYNNNDGUBJAXQM-MYVMAJGPSA-N 485.470 5.727 0 50 JKAA C[C@@H]1C[C@@H]1c1ccc(CCC(=O)Nc2ccc(NC(=O)CCc3ccc([C@@H]4C[C@H]4C)o3)cc2)o1 245227204 FYAKIZVYYGFMMM-IMWWXNSKSA-N 460.574 6.262 0 50 JKAA CN1C[C@H](c2ccc(Cl)cc2Cl)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 247965680 IDNZTPLNXDWVMR-BAEUJYSMSA-N 479.363 5.132 0 50 JKAA O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1cc(Cl)ccc1O 253398955 CKZDXKFANQWYCF-RUZDIDTESA-N 489.959 5.360 0 50 JKAA biogenic COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O 253413121 TWFHIYMSZVAYDA-DEOSSOPVSA-N 484.552 5.691 0 50 JKAA biogenic O=C1C[C@H](c2cc3ccccc3nc2N2CCOCC2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263588766 YDHYORFPSGXBJV-HSZRJFAPSA-N 488.591 5.549 0 50 JKAA COc1cc(OC)cc(C(=O)NCc2ccc([C@@H](C)NC(=O)c3ccccc3-c3ccccc3)cc2)c1 1875304014 WRMSVHFKJACDKO-OAQYLSRUSA-N 494.591 5.792 0 50 JKAA C[C@@H](Nc1ccccc1NC(=O)COc1ccc(C(=O)c2ccccc2Cl)cc1)c1ccccc1 1875346326 AECJNQBUYXZZEJ-HXUWFJFHSA-N 484.983 6.762 0 50 JKAA O=C([C@@H]1CCC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1)N1CCc2cc(Cl)cc(Cl)c2C1 1875346635 JXKMQODIIQGFGS-YIXXDRMTSA-N 493.434 6.058 0 50 JKAA O=C(NCC(=O)C1C2CC3CC(C2)CC1C3)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 1875351562 AMPDOVJNDCWKMA-UHFFFAOYSA-N 457.549 5.050 0 50 JKAA Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2Cc2ccccc2)cc1C 1125618 GMTZQRKZCGNVDJ-UHFFFAOYSA-N 493.032 5.906 0 50 JKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1oc2ccccc2c1C 1178688 XIAPMUUWBYTEJW-UHFFFAOYSA-N 457.511 5.685 0 50 JKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1 1206731 LTSCSVBVAAWYBI-UHFFFAOYSA-N 493.810 5.321 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 2079523 XYGOZNSJQZRVNL-OAHLLOKOSA-N 456.325 5.982 0 50 JKAA O=C(/C=C/c1cccc(Cl)c1)NCc1cccc(CNC(=O)/C=C/c2cccc(Cl)c2)c1 2750100 LZGPQZXYZCNKQR-DCIPZJNNSA-N 465.380 5.653 0 50 JKAA COc1ccc2cc([C@@H](C)C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C(C)(C)C)C4)ccc2c1 2754681 YBSDWVPPXWXWEZ-BEFAXECRSA-N 464.631 5.902 0 50 JKAA Cc1ccc(S(=O)(=O)C(=CNc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2848410 HQVWVKQBDVOMLB-UHFFFAOYSA-N 461.992 5.115 0 50 JKAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1cc(C(F)(F)F)ccc1Cl 2866166 ASQVUVMHUANLRN-UHFFFAOYSA-N 491.844 6.565 0 50 JKAA Cc1cccc(C(C)C)c1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 2871940 HEHCYMYQESDJGQ-XMMPIXPASA-N 466.578 5.012 0 50 JKAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4C(F)(F)F)c3N2)cc1 2945116 TZVYXLGXPKHIIR-MSOLQXFVSA-N 468.401 6.123 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 6025546 OHBCNLITKBKKTA-AWEZNQCLSA-N 465.358 5.200 0 50 JKAA FC(F)(F)c1cc(-c2ccccn2)nc2c1c(-c1ccc(Cl)cc1)nn2-c1ccc(Cl)cc1 9592587 UXAZUCCJRFATQL-UHFFFAOYSA-N 485.296 7.475 0 50 JKAA CN(Cc1ccc(OCC[C@H]2CCCCN2C(=O)c2ccc3ccccc3n2)cc1)Cc1cccs1 11909841 BNAZRCAGTPOJSG-RUZDIDTESA-N 499.680 6.392 0 50 JKAA Fc1ccc(CSc2nnc(C3CCN(Cc4cccnc4)CC3)n2Cc2ccccc2)cc1 12152959 XVNCMTSJEVRLEX-UHFFFAOYSA-N 473.621 5.532 0 50 JKAA O=C(NC1CCCC1)c1cc(NCc2cc3ccccc3[nH]2)cc(S(=O)(=O)Nc2ccccc2)c1 14749392 TWGCCSHBYOBGFJ-UHFFFAOYSA-N 488.613 5.253 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCc1cc(F)cc(F)c1)CC3 14991194 KXJYKDCKQLFZSI-NRFANRHFSA-N 465.569 5.016 0 50 JKAA COc1ccc2cc(CN(C(=O)Cc3ccsc3)C3CC3)c(N(C)Cc3csc(C)n3)nc2c1 14996555 WPBAIAZDGBHQEB-UHFFFAOYSA-N 492.670 5.440 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1 16285966 JIKFTAOROVEXRM-UHFFFAOYSA-N 499.039 6.704 0 50 JKAA O=C(Cc1cccc2ccccc12)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1 16475132 HABZRZFXBGLHAN-UHFFFAOYSA-N 467.544 5.123 0 50 JKAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)O 20168150 PJCJKCAHPFHKGV-PNGKTBNWSA-N 455.576 5.284 0 50 JKAA Clc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2N=CNC2=N3)c1 25783970 AROZNQQYOMHVHB-LEWJYISDSA-N 453.354 5.859 0 50 JKAA COc1ccc2c(c1)[C@H]1NC(=S)N(c3cccc(C)c3)[C@@](C)(O2)[C@H]1C(=O)Nc1ccc(Cl)cc1 216176708 LVSOIKRIWYDGNS-PLXFJCCSSA-N 494.016 5.456 0 50 JKAA O=C(O)[C@H]1CS[C@H](CCc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240962 OGDVADMHKBPTQD-JWQCQUIFSA-N 459.567 5.396 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 647045 LQNJLSFQQYKHKF-IRXDYDNUSA-N 483.321 5.823 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc1Cl 724620 VPHMNHHPZJQWAK-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA O=C(Nc1c(F)cc(F)cc1Br)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 726849 HVPVXHJJTUGSLZ-UHFFFAOYSA-N 497.221 5.708 0 50 JKAA Cc1ccc(-c2nc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)sc2C)cc1 951159 IZWCEXSYWFDUHB-UHFFFAOYSA-N 453.523 5.480 0 50 JKAA O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(-c2ccc(Cl)cc2)o1 1216719 QHPKTKNORQQJFV-UHFFFAOYSA-N 450.281 6.709 0 50 JKAA OC1(c2ccc(Br)cc2)CCN(Cc2cccc(OCc3ccccc3)c2)CC1 1226498 MRHNLXMMSPDOLB-UHFFFAOYSA-N 452.392 5.512 0 50 JKAA Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 2185526 FISZAXGQSLSBOM-CXUHLZMHSA-N 460.990 6.080 0 50 JKAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1cc(Cl)ccc1O[C@H]2c1ccccc1Cl 2246906 KSMMVGDQKVNGEL-PKTZIBPZSA-N 465.315 5.937 0 50 JKAA COc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1 2263269 YJFLCAHFEXNTMZ-UHFFFAOYSA-N 483.014 5.573 0 50 JKAA Cc1cccc(NC(=S)NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)c1 2777418 DFHQQNRGQQUFRC-UHFFFAOYSA-N 469.610 6.372 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 2853555 YGHXOCMHKXDUKQ-UHFFFAOYSA-N 482.911 5.577 0 50 JKAA CCOc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc5c(c4)OCO5)cs3)c3ccccn23)cc1 8611755 AAQMPADPGKCXLE-UHFFFAOYSA-N 483.549 5.670 0 50 JKAA COc1cccc(C[C@@H](C2CCN(Cc3cccc(Cl)c3)CC2)N(C)C(=O)c2ccccn2)c1 11910847 RBFIYVMMYHBSBV-MHZLTWQESA-N 478.036 5.339 0 50 JKAA CCN(Cc1ccncc1)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@H](c1ccsc1)C2 11966056 WJSBTPFDYMKWHK-VWLOTQADSA-N 487.650 5.654 0 50 JKAA CN(Cc1cccc2ncccc12)C(=O)CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1 12156704 HOOZRWGTYSSBPM-GDLZYMKVSA-N 451.570 5.018 0 50 JKAA CN1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2Cl)CC1 14273653 ZDJUGBGVADEYDS-UHFFFAOYSA-N 458.787 5.260 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 15768986 AEXHAKIMJUNTIA-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA C[C@@H](Oc1ccc(Br)cc1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 20551481 RDAINVJBNKBARL-LLVKDONJSA-N 473.223 6.317 0 50 JKAA O=C(NC[C@@H](C(=O)O)c1ccc(Br)cc1)OCC1c2ccccc2-c2ccccc21 140799188 KIFIKVVGKMSJRH-OAQYLSRUSA-N 466.331 5.156 0 50 JKAA CCCC[Sn](CCCC)(CCCC)c1nc(Br)cs1 169745210 ZBBDCVVDIHDNRL-UHFFFAOYSA-N 453.078 5.962 0 50 JKAA c1ccc(-c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)cc1 169816553 HCKMRFVWQPVCFY-UHFFFAOYSA-N 488.706 6.398 0 50 JKAA ClC1(Cl)[C@@H]2[C@@H](c3ccccc3)[C@@H]3C(Cl)(Cl)[C@@]3(c3ccccc3)O[C@]21c1ccccc1 239274779 ARIVSUNOHKGQHS-HPCSZIQYSA-N 476.230 7.199 0 50 JKAA O=C(NCc1ncc(C(F)(F)F)cc1Cl)[C@@H](c1ccccc1)N1CCC(C(F)(F)F)CC1 261495022 OONNBEJCKLOSLY-GOSISDBHSA-N 479.852 5.386 0 50 JKAA COc1cccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(=O)c3ccccc3)c(Cl)nc12 328600168 WIMVUIFIVAOTKS-HSZRJFAPSA-N 455.945 6.197 0 50 JKAA CCCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc3ccccc3c2)C1 822868433 QZBRZVDXCKDEIY-PWUYWRBVSA-N 470.657 5.762 0 50 JKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@H]2C[C@H]2c2cccs2)cc1Br 1857798463 HZEWPYRTZOUVSI-CVEARBPZSA-N 496.382 6.239 0 50 JKAA CCCOc1ccccc1C(=O)N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)c1ccccn1 1857799463 DNFICLSTXMRHAB-UHFFFAOYSA-N 486.999 6.950 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)[C@@H](C)Oc2ccccc2F)cc1Cl 1857799549 JOLZQDQCIGLBSX-QGZVFWFLSA-N 479.939 5.424 0 50 JKAA CC[C@@H](NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl)c1ccccc1-c1ccccc1 2325817090 CTJKIGGSSRHKMX-GOSISDBHSA-N 450.387 6.099 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12 708088 ZIEYPAXUEXANFL-VUUXHMSQSA-N 495.884 5.499 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 708090 ZIEYPAXUEXANFL-QQNJPBSNSA-N 495.884 5.499 0 50 JKAA COc1cc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc(OC)c1OC 1066204 IKIYZKKGCCPHIH-UHFFFAOYSA-N 460.486 5.272 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1c(C)cccc1CC)S(=O)(=O)c1ccc(C)cc1 1147017 BAFUZSIKPHNMHB-UHFFFAOYSA-N 450.604 5.262 0 50 JKAA CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccccn2)N(c2ccc(Br)cc2)C3=O)cc1 1404728 PVOULAVFKNCNCQ-QHCPKHFHSA-N 475.346 5.383 0 50 JKAA CCCOC(=O)c1c(NC(=O)Cc2ccc(Br)cc2)sc2c1CCCCC2 2103632 YPCYXJBCRTVXED-UHFFFAOYSA-N 450.398 5.528 0 50 JKAA CCOc1ccc2ccccc2c1C(=O)Nc1sc(C)c(-c2ccc(F)cc2)c1C(=O)OC 2761655 MSTHATYBJPPIHK-UHFFFAOYSA-N 463.530 6.453 0 50 JKAA CC1(C)C[C@@H](NC(=O)c2csc3c2CCCC3)C[C@@](C)(CNC(=O)c2csc3c2CCCC3)C1 2772287 RYMUEKJQYWPRGR-KWMCUTETSA-N 498.758 6.312 0 50 JKAA COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Br)c1OC(=O)c1ccccc1F 2824168 QKZQSZCYTKOPKQ-XDHOZWIPSA-N 496.288 5.161 0 50 JKAA COCCCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc(Br)cc1 2866659 WRTAMPHYJHPIQA-UHFFFAOYSA-N 485.787 5.039 0 50 JKAA CC(C)(c1ccc(OC(=O)c2ccc(N)cc2)cc1)c1ccc(OC(=O)c2ccc(N)cc2)cc1 2895946 AWJWGOKQJAYMCF-UHFFFAOYSA-N 466.537 5.615 0 50 JKAA Clc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1 2915152 XXUDUUOHTHFDFB-GOTSBHOMSA-N 491.776 5.907 0 50 JKAA COc1cccc2cc(-c3nnc(Nc4cc(C(F)(F)F)ccc4Cl)s3)c(=O)oc12 2956035 YBTSQRIRAJIERQ-UHFFFAOYSA-N 453.829 5.736 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1 2986940 FHURXGPZQBCVAM-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA CC(C)Oc1ccccc1-c1cc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c2ccccc2n1 8455466 MSABQFUTZCDOIQ-DEOSSOPVSA-N 475.442 5.110 0 50 JKAA CSc1ccc(NC(=O)[C@H]2CC23CCN(C[C@@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1 11981014 IZTMFCQHAYWDHM-PGRDOPGGSA-N 452.620 5.057 0 50 JKAA CN(C(=O)c1cccnc1)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)CCC2CCCCC2)CC1 12281027 SUXGYYNPMQPPLZ-MHZLTWQESA-N 497.630 5.642 0 50 JKAA CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1 12381897 MOXJEYAJSOCYCA-UHFFFAOYSA-N 486.399 5.810 0 50 JKAA COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccco3)C(=O)c3ccccc3F)cc12 12513104 UPZOGZFMQOYGRM-UHFFFAOYSA-N 489.547 5.427 0 50 JKAA COc1cc(CN2CCOc3ccc([C@@H](O)c4ccncc4)cc3C2)ccc1OCc1ccccc1 14993420 WEUMJDXTLSRJIV-PMERELPUSA-N 482.580 5.146 0 50 JKAA O=C1C[C@H](C(=O)N2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c2ccccc21 15002119 GGODPXZXPSDWGQ-RDGATRHJSA-N 474.564 5.282 0 50 JKAA CC(C)(C)c1ccc2c(c1)OCCOCCOc1cc(C(C)(C)C)ccc1OCCOCCO2 16323305 CVQLBTRJDFZYMS-UHFFFAOYSA-N 472.622 5.544 0 50 JKAA COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)COc1ccc(F)cc1 16677384 LEOPFEFRNRXUKB-UHFFFAOYSA-N 463.292 5.411 0 50 JKAA CCc1c(C)sc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c1C(=O)OC 20191511 GOEGIYMWQJPTDI-UHFFFAOYSA-N 460.600 5.215 0 50 JKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 39959743 BHZHCSFCXKDUOH-NRFANRHFSA-N 486.449 7.543 0 50 JKAA O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101272186 OMSWRCUAJGHHSD-FEBSWUBLSA-N 477.775 5.235 0 50 JKAA CC(C)(C)[Si](C)(C)C[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(C5([Si](C)(C)C)CC5)=CC[C@]4(C)[C@@H]3CC[C@]12C 257356385 HSBJWJWLBTZUIM-GTMZVROVSA-N 498.988 10.563 0 50 JKAA O=C(NCc1ncc(C(F)(F)F)cc1Cl)[C@@H](Oc1ccc(Cl)cc1)c1ccccc1 261495001 CKVTVEQGWOJIFT-IBGZPJMESA-N 455.263 5.844 0 50 JKAA COc1cc(-c2[nH]c(-c3ccc(OC)c4ccccc34)nc2-c2oc(C)cc(=O)c2O)ccc1O 1857526566 MGIQHHWBCVYILW-UHFFFAOYSA-N 470.481 5.254 0 50 JKAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1 1857798986 INZPRLAHWGSOPL-YJBOKZPZSA-N 462.764 6.587 0 50 JKAA CN(CCCc1nc(-c2ccc(Cl)s2)nn1Cc1cccs1)C(=O)OC(C)(C)C 1875347643 ASHMHNOLESAURG-UHFFFAOYSA-N 453.033 5.569 0 50 JKAA COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3F)sc2c1 1059845 SQAYZNKUZWOOSV-UHFFFAOYSA-N 467.547 5.427 0 50 JKAA Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)o1 1143150 QZIFBCJWVUWRKX-UHFFFAOYSA-N 490.423 5.882 0 50 JKAA Cc1cccc(N2C(=O)c3ccc(C(=O)O[C@@H](C(=O)c4ccccc4)c4ccccc4)cc3C2=O)c1 1160248 WTDYURJYOXIDPN-HHHXNRCGSA-N 475.500 5.577 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1 1258260 FZHONLORSPZYJB-UHFFFAOYSA-N 480.391 5.131 0 50 JKAA CCOc1ccc2nc(SCC(=O)Nc3ccc(I)cc3)sc2c1 1422944 HVODYORDPPWART-UHFFFAOYSA-N 470.357 5.030 0 50 JKAA Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Cl)s2)cc1 1772146 IZUHVUWVPYFCNS-UHFFFAOYSA-N 452.963 5.433 0 50 JKAA CC[C@H](NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12)c1ccc([C@H](C)CC)cc1 2108755 SFFKTKUOQXBBQE-HXOBKFHXSA-N 492.570 6.737 0 50 JKAA O=C(N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 2386917 PGIMVGROPOKRNA-JOCHJYFZSA-N 456.325 5.528 0 50 JKAA in-vitro COc1ccc(CN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 2859532 TZZBWXNVZICMOD-VWLOTQADSA-N 453.538 5.845 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1)NCCc1ccccc1 2862627 NRNRBPXPOOWFAS-UHFFFAOYSA-N 483.424 5.692 0 50 JKAA CC(C)(C)C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 2983396 GVTOTAKEROIUOX-JTQLQIEISA-N 451.634 5.138 0 50 JKAA C[C@@H]1CCCN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@H](C(C)(C)C)C3)C1 2983926 GHPFYFUTQLSBIV-SJORKVTESA-N 456.627 6.163 0 50 JKAA O=C(Cc1cccc2ccccc12)Nc1cccc2c(NC(=O)Cc3cccc4ccccc34)cccc12 3143365 MRKGVIVHZVRUCH-UHFFFAOYSA-N 494.594 7.509 0 50 JKAA COc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1c1ccc(Br)cc1 4011955 QPFDKWOKJBCDAS-NRFANRHFSA-N 486.207 6.576 0 50 JKAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)c1cccc3ccccc13)C2 11881000 UFWCCSOVDOCFLK-VAWYXSNFSA-N 467.594 5.133 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCCc4nc5ccccc5[nH]4)CC3)cc2)c(C)c1 12167461 ACZRTONCVQKKGV-UHFFFAOYSA-N 467.617 5.233 0 50 JKAA Cc1ccc(C(=O)NC[C@@H](C)Oc2ccc(CN(C)Cc3ccc4ncccc4c3)cc2)s1 12243651 NTJIFPXGOFHBEJ-LJQANCHMSA-N 459.615 5.434 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cccc(F)c3F)CC2)N(C)C(=O)c2ccsc2)c1 14952918 AQZNTRYCTMBDBG-DEOSSOPVSA-N 498.595 5.271 0 50 JKAA CC[C@@H](COC)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 15066841 UPUHODPBEMDLFJ-KSFYIVLOSA-N 489.062 5.405 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2cc3c(c4ccccc24)O[C@]2(N4CCOCC4)CCCC[C@H]32)cc1 19774835 HFRLHXRUNICERG-SHQCIBLASA-N 478.614 5.028 0 50 JKAA Cc1ccc(C(=O)N(Cc2cccc(OCCc3scnc3C)c2)C[C@@H]2CCCO2)s1 20271232 NXZJARZHBLWKMX-NRFANRHFSA-N 456.633 5.264 0 50 JKAA CCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1csc2c1CC[C@H](C)C2 20568891 QQMZCBFLLTZDAK-INIZCTEOSA-N 466.701 6.957 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(OC)cc3)nc21 20615041 VTCBKYMHUCDHEZ-UHFFFAOYSA-N 455.486 5.455 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)c5cccc6c5n(c4=O)CC6)cc3)sc2c1 100663024 LQJSEKPNBQKHPW-UHFFFAOYSA-N 453.523 5.101 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Br)cc2)cc1 100702673 JGWVGCMSZDVOCI-GMAHTHKFSA-N 453.767 6.653 0 50 JKAA COc1ccc([C@@H]2CC(c3cc(OC)ccc3OC)=NN2C(=O)c2ccccc2Cl)cc1 239654293 BNHPVTJETQKWJR-QHCPKHFHSA-N 450.922 5.357 0 50 JKAA CC(=O)N1N=C(c2c(-c3ccccc3)c3ccc(Cl)cc3n(C)c2=O)C[C@@H]1c1ccsc1 242302152 YPXKDCPIPJHHRJ-OAQYLSRUSA-N 461.974 5.618 0 50 JKAA CC(=O)OC1=C2[C@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]2(C)C1 257348304 DEALIEIDILAQAK-TXBIUSHSSA-N 498.748 7.872 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(-c3ccccc3C(=O)O)o1)c1cn(C(C)C)c3cccc(c13)N2 263585013 DFKWTMZCPIPUKX-AREMUKBSSA-N 495.535 5.381 0 50 JKAA biogenic O=C(O)[C@@H]1CS[C@H](c2cccc(OC(F)F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527839 FFHLBMQLTZLBRB-XZOQPEGZSA-N 497.519 5.738 0 50 JKAA O=C(O)c1cc(O[C@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)ccc1Cl 1857781751 ZXCXTLQRZGDOFQ-KRWDZBQOSA-N 463.917 5.440 0 50 JKAA Cc1ccc(-c2nc(NC(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)sc2NC(=O)c2ccco2)cc1 1857798891 FOZLNOHHJJFRMM-OALUTQOASA-N 477.973 6.359 0 50 JKAA CCCOc1ccccc1C(=O)NCc1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C 1857799551 JWINDVBKTCERGS-UHFFFAOYSA-N 453.586 6.183 0 50 JKAA O=C(N[C@@H]1CC2(CCCC2)Oc2ccc(Cl)cc21)[C@@H](Cc1ccc(O)cc1)C(F)(F)F 1875343176 SOBFMKMCFBGADZ-RTBURBONSA-N 453.888 5.719 0 50 JKAA CC(C)c1ccccc1[C@@H](NC(=O)C[C@H]1C(=O)Nc2cc(Cl)ccc21)c1ccc(Cl)cc1 1875346483 FIVOCHJLEAJPEC-RDGATRHJSA-N 467.396 6.448 0 50 JKAA COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccc(C)cc2)cc1 643978 ABJZXYNRQDZXRS-UHFFFAOYSA-N 475.570 5.244 0 50 JKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4cncc(Br)c4)cc3)oc2cc1C 678360 YBCYUKHBJKOGJK-UHFFFAOYSA-N 481.375 5.396 0 50 JKAA O=C1CN(C(=O)c2ccccc2Cl)[C@H](c2ccccc2Cl)c2cc(Br)ccc2N1 845425 ZNDYCJFVGYMKKM-OAQYLSRUSA-N 490.184 5.940 0 50 JKAA O=C(Nc1cc2c(cc1C(=O)c1ccccc1Cl)OCCO2)c1ccc(Br)cc1 910854 RXSYCHKRPMITFM-UHFFFAOYSA-N 472.722 5.357 0 50 JKAA COc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)cc1 1117200 CSVMWGQJEGBRCB-UHFFFAOYSA-N 481.574 5.105 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 1157995 NVEXJIHSIMTWCE-UHFFFAOYSA-N 469.368 6.277 0 50 JKAA Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1Cl 1172579 MTNGQOUCADZYNZ-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)cc1)c1ccc(Br)cc1 1184504 JUSNHPOIXFOUFX-UHFFFAOYSA-N 473.327 5.076 0 50 JKAA CC(C)CCSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 1836423 OUGLQQZWRYENOJ-OAQYLSRUSA-N 466.691 6.547 0 50 JKAA CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1 2124118 WNKTXHYBRVZQSC-HXUWFJFHSA-N 499.585 5.446 0 50 JKAA biogenic Brc1cc(Br)cc(-c2cc(Br)cc(Br)c2)c1 2521647 FXJXZYWFJAXIJX-UHFFFAOYSA-N 469.796 6.404 0 50 JKAA in-vitro CCOc1cccc(-c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3n2)c1 2789291 KIXADILRGDHRTP-UHFFFAOYSA-N 470.878 7.225 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C(C)C)cc2)S(C)(=O)=O)cc1C 2838092 RUFUOETVWDQENM-UHFFFAOYSA-N 494.657 5.202 0 50 JKAA CC(C)CC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3130667 BAMQPYQYBUWUPT-LBPRGKRZSA-N 451.634 5.138 0 50 JKAA C[C@@]1(c2ccc(Br)cc2)CC(c2ccc(Br)cc2)=Nc2ccccc2N1 3879086 UFWQGLSTWJWWBV-QFIPXVFZSA-N 470.208 7.063 0 50 JKAA biogenic CCCCCC1CCC(c2ccc(-c3nc(-c4ccc(C5CCC(CCC)CC5)cc4)no3)cc2)CC1 4020311 NCJADJFKZGKTNL-UHFFFAOYSA-N 498.755 10.332 0 50 JKAA COc1ccc(Cl)cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)Nc1ccc(C)cc1 6798542 MRGWZECFAJFTRZ-HSZRJFAPSA-N 463.990 5.226 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccc(O)c(OC)c1)N(c1ccccc1)C3=O 8614897 FVMPCJBIZQLYBH-HSZRJFAPSA-N 461.543 5.236 0 50 JKAA Cc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)N[C@H](C)c1cccs1 11966519 UOUWQWAFYPPOHT-GOSISDBHSA-N 494.592 5.134 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)CCO3)CC1 12281485 KGZGORPJJRVIIY-RUZDIDTESA-N 478.633 5.418 0 50 JKAA COc1ccc(CSc2nnc([C@H](Cc3ccccc3)NC(=O)c3ccc(C)cc3)n2C)cc1 12333424 UTIHRVYFDFOQBP-DEOSSOPVSA-N 472.614 5.138 0 50 JKAA O=C(Nc1ccnn1C1CCN(Cc2ccc([C@H]3CCCCO3)s2)CC1)c1ccccc1 12705417 YVYPEQACUBDWAA-JOCHJYFZSA-N 450.608 5.276 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC[C@H]3CC=CCC3)cnc2n1C[C@@H]1CCCO1 14741784 IISHNDZGZLWHBU-UGKGYDQZSA-N 488.588 5.022 0 50 JKAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cccc(-c3ccccc3C)c1)CC2 14741844 ISBHTWRRNQLNTO-UHFFFAOYSA-N 496.655 5.309 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)[C@@H]2CCCCCN2C)C1 15004568 SFUFXCJTXALUCB-BVAGGSTKSA-N 469.633 5.094 0 50 JKAA CN(Cc1cscn1)C(=O)[C@@H]1CC12CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 15069712 PNWNXLNWCOZCIK-VWLOTQADSA-N 460.647 5.172 0 50 JKAA CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)CC1 16193598 RLRNPUMQPYRSRU-UHFFFAOYSA-N 493.614 5.393 0 50 JKAA C[C@@H]1CCc2c(C(=O)Nn3c(=S)[nH]c4sc5c(c4c3=O)CCCCCC5)csc2C1 20562824 SRFOYHNUVSPRMP-GFCCVEGCSA-N 459.662 5.350 0 50 JKAA CCN(Cc1c(C)nn(CC)c1C)C(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20616912 BIYJPTOREXJCQR-UHFFFAOYSA-N 475.540 5.601 0 50 JKAA Cc1ccc(NC(=O)[C@@H]2CS[C@H](c3cccc(F)c3)N2C(=O)c2ccc(C(C)(C)C)cc2)cc1 35212413 IZPHVSINZFXLNB-RPLLCQBOSA-N 476.617 6.327 0 50 JKAA Nn1c(Cc2cccs2)nnc1S[C@H](CC(=O)c1cccs1)c1ccc(Cl)cc1 45067831 MZKDGOGMKNQZLV-GOSISDBHSA-N 461.037 5.466 0 50 JKAA COc1cc(C(=O)c2coc3ccc(OCc4ccc(C(=O)OC(C)C)o4)cc23)cc(OC)c1OC 170625296 DQNORDMJGDTNPU-UHFFFAOYSA-N 494.496 5.427 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3ccccc3N12 245312515 VJCOJKUPZDCPIP-AQWTWLKTSA-N 482.967 5.292 0 50 JKAA COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2O)cc2c1OCO2 253528720 OENMPHULXSOBTB-CMBBZSHESA-N 454.607 5.182 0 50 JKAA COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1 254595385 LGQYJBOHKNIAPF-JTSKRJEESA-N 478.541 5.324 0 50 JKAA biogenic CC(C)(C)[Si](C)(C)C[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(C5([Si](C)(C)C)CC5)=CC[C@]4(C)[C@H]3CC[C@]12C 257356387 HSBJWJWLBTZUIM-QKXXPWGSSA-N 498.988 10.563 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=O)N[C@](C)(Cc4ccc(F)cc4)C(=O)O)c(F)c3)nc2c1 1875344098 DNIOVTULSOFNBN-RUZDIDTESA-N 465.456 5.289 0 50 JKAA C[C@@H](NC(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)CCCC2 2325860652 ONVVGTTUZVYVPO-WAIKUNEKSA-N 474.432 5.153 0 50 JKAA COc1cc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)ccc4C)coc3c2)cc(OC)c1OC 948976 CWSNQBZJGIBOJZ-UHFFFAOYSA-N 476.481 5.447 0 50 JKAA CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1cccc(C)c1 1108706 YPNOJRALUZGGQM-UHFFFAOYSA-N 469.379 5.786 0 50 JKAA CC[C@@H](C)c1ccc([C@@H](CC)NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 1118658 HOWHWLVGOWOWGV-VGOFRKELSA-N 483.663 5.229 0 50 JKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cc5ccccc5o4)cc3)nc2c1 1144404 OPTQAPRKXMONOV-UHFFFAOYSA-N 455.539 6.491 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(O[C@H](C)C(=O)OCC(C)C)ccc3c2=O)cc1OC 1770221 SZMLELLXFXTDIG-CQSZACIVSA-N 494.462 5.463 0 50 JKAA CCOc1ccc(-c2cc(C(=O)Nc3ccccc3C(=O)OC)cc3cc(OC)c(OC)cc23)cc1 2280510 NSHWHIXPFPVDBJ-UHFFFAOYSA-N 485.536 5.962 0 50 JKAA Cc1ccc(C(C)C)c(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)c1 2313257 HQLJFYBVVBDNBR-UHFFFAOYSA-N 494.816 7.969 0 50 JKAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=S)NC(=O)c1ccccc1 2328919 SUTMTNUAQLYQGX-UHFFFAOYSA-N 489.416 5.481 0 50 JKAA COc1ccccc1-c1c(C)oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2c1=O 2667627 OYKOZIBEEDWDMO-UHFFFAOYSA-N 462.370 6.052 0 50 JKAA biogenic CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1OC 2818886 WWZCJJNOHNKECF-UHFFFAOYSA-N 485.993 5.864 0 50 JKAA Cc1cc2ccccc2n2c(SCC(=O)Nc3cccc(-c4nc5ccccc5s4)c3)nnc12 2827368 XFLDKQKQGVIYSE-UHFFFAOYSA-N 481.606 6.198 0 50 JKAA CC[C@H]1CCc2c(sc3nc(SCC(=O)NCc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 2870108 DJERIVXPMAVMST-SFHVURJKSA-N 489.666 5.371 0 50 JKAA CC[C@@H]1CCc2c(sc3nc(SCC(=O)NCc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 2870109 DJERIVXPMAVMST-GOSISDBHSA-N 489.666 5.371 0 50 JKAA Clc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1 2915149 XXUDUUOHTHFDFB-PKTZIBPZSA-N 491.776 5.907 0 50 JKAA C[C@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)N[C@H](C)c1ccccc1 9310617 HRHSIZAXKNDKBD-OWNBYPMYSA-N 472.972 5.696 0 50 JKAA O=C(Nc1ccc(N2CCC(NCc3c[nH]nc3-c3ccc(Cl)cc3)CC2)cc1)C1CCCC1 11911596 FHCFDLBFZVBRDM-UHFFFAOYSA-N 478.040 5.617 0 50 JKAA CCOc1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)ccc1O 12278380 GVIXQTKOHPVEKA-SANMLTNESA-N 494.607 5.427 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccccc1Cl 13942475 PNJFIHOHRJALDU-UHFFFAOYSA-N 461.008 5.037 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccccc2I)s1 17139172 CXBFFXRAMQAOEV-UHFFFAOYSA-N 491.141 5.761 0 50 JKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)c12 20604711 WNDYLUHJPDPVBX-UHFFFAOYSA-N 455.480 5.914 0 50 JKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCN(C(C)C)CC2)cc1 20777932 OQEBPVSBGNBZFF-JOCHJYFZSA-N 454.412 5.502 0 50 JKAA CC(C)(C)OC(=O)NCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 22052917 JFXALNDHJGZLER-UHFFFAOYSA-N 453.586 5.791 0 50 JKAA in-vitro Cc1c(CCC(=O)NC[C@H]2CC[C@@H](C(=O)O)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 217474785 NFIYTYXXELJWIG-QAQDUYKDSA-N 467.562 5.085 0 50 JKAA CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c1ccco1)[C@@]21C(=O)Nc2ccccc21 230203236 LGTRHQZPAVTYED-XZSZPMDUSA-N 480.564 5.258 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H]13 239347235 MMNBJMAYQDWSIC-QKFRLBDFSA-N 489.656 5.697 0 50 JKAA biogenic C[C@@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc2ncccc2c1)CC(=O)O3 254845291 ANCJBVFGWXAAGZ-WZONZLPQSA-N 499.563 5.863 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc(OC(F)(F)F)cc3)C2=C1O 888090440 ZDKZAEDUUBUUBC-QHCPKHFHSA-N 497.517 6.436 0 50 JKAA CO[C@H](c1ccc(Cl)cc1)[C@H](C)NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2c(Cl)cccc12 1875347950 ZHPUROVEYJRXDK-OQRWROFFSA-N 499.413 7.106 0 50 JKAA O=C(Nc1ccccc1)[C@@H](c1ccccc1)N1CC[C@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1 2325827219 ZNWIGIBYNPNGKW-BWKNWUBXSA-N 493.489 5.017 0 50 JKAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 947796 TUCHTVNTVVERBZ-QFIPXVFZSA-N 454.617 5.236 0 50 JKAA Cc1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cccc1-c1nc2ncccc2o1 1064599 RVABRGMOVIAFBV-UHFFFAOYSA-N 454.338 6.972 0 50 JKAA COc1c(C)cc(Br)cc1C(=O)NCc1ccc(-c2nc3ccccc3o2)cc1 1065686 ROYLIZNHWNZCDD-UHFFFAOYSA-N 451.320 5.504 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(CCc3ccccc3)n2-c2cccc(C)c2)cc1 1127364 CYSVBONRPXYMAE-UHFFFAOYSA-N 472.614 5.490 0 50 JKAA O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1 1212221 ZCLOZYCTTPDSNB-UHFFFAOYSA-N 451.309 6.758 0 50 JKAA CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 1750361 IYYCRXVIECFMLV-SANMLTNESA-N 487.508 5.022 0 50 JKAA biogenic COc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nc3ccccc3c2=O)cc1 1867479 STOYBXMAUATXFJ-UHFFFAOYSA-N 493.588 5.792 0 50 JKAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4ccc(-c5ccccc5)cc4)ccc23)cc1 2263189 WDXPGOBBCPPMBO-UHFFFAOYSA-N 462.501 6.397 0 50 JKAA biogenic Cc1ccccc1NC(=S)N[C@@H](NC(=O)c1cccc(Cl)c1)C(Cl)(Cl)Cl 2706951 QKVPKPGZTUCFPI-OAHLLOKOSA-N 451.206 5.061 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(Br)ccc2OC(F)F)sc2c1CCCC2 2792655 UFSDQWCXENHZGD-UHFFFAOYSA-N 474.323 5.420 0 50 JKAA O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccccc1)c1ccc(-c2ccccc2)cc1 2819508 RTSMICJYHJDFCV-MHZLTWQESA-N 463.533 5.833 0 50 JKAA Cc1ccc(-c2cc(C(=O)OCc3ccc(S(=O)(=O)C(C)C)cc3)c3ccccc3n2)cc1 2862576 CUWFNRROTMUFCW-UHFFFAOYSA-N 459.567 5.749 0 50 JKAA CCOCCCNS(=O)(=O)c1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1 2877920 MQPURQAEVBANLW-UHFFFAOYSA-N 483.615 5.226 0 50 JKAA O=c1c2c3c(sc2nc(SCc2ccc(Br)cc2)n1-c1ccccc1)CCC3 2895292 FAAJHIQSTCJOOQ-UHFFFAOYSA-N 469.429 5.991 0 50 JKAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c(OC)c1 11881289 IPFIPTNNDMZXLX-HHHXNRCGSA-N 494.607 5.340 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(Cc2coc3ccccc3c2=O)CC1 11998204 LQVJPYPIBCALDU-AREMUKBSSA-N 486.637 5.450 0 50 JKAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)cc1 12167815 ITICAZPBGGEBTQ-SSEXGKCCSA-N 495.667 5.586 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC[C@@H]3CC=CCC3)cnc2n1Cc1ccccc1 14732939 KMKJHYYFXDEOJK-LJQANCHMSA-N 484.556 5.485 0 50 JKAA CCn1nc(C)c(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1C 15000273 KPOFVCXJQZDNBT-RUZDIDTESA-N 482.669 5.316 0 50 JKAA O=C(Nc1ccc2ccccc2c1)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1 15767881 LJGXOTVZHXWBKQ-KGENOOAVSA-N 461.315 5.605 0 50 JKAA Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)c(C)c1 16319520 YPJBAXNWXGIWIF-UHFFFAOYSA-N 492.641 5.230 0 50 JKAA Cc1cc(OCc2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2C)ccc1Cl 16381776 CTOUYMFBZMMRRS-UHFFFAOYSA-N 479.005 5.754 0 50 JKAA CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2OC2CCCC2)NC(=O)N1 16448561 HOZYWGCIURQHGV-OAQYLSRUSA-N 459.468 5.293 0 50 JKAA CCc1ccc2nc(Nc3nc(CSc4nc5ccccc5s4)cc(=O)[nH]3)nc(C)c2c1 17161436 OBUCOIOUAFQXOG-UHFFFAOYSA-N 460.588 5.230 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)sc(C)c1C 18210015 IOTFPBCQYBBANL-DOTOQJQBSA-N 492.523 5.651 0 50 JKAA 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]3O[C@]4(CC[C@H](C)CO4)[C@@H](C)[C@@H]32)C1 95736301 CVKZWRTYHCDWTE-XXJMSXTOSA-N 472.666 5.544 0 50 JKAA COc1cccc2c1O[C@@H](c1ccc(OC(=O)c3ccccc3)cc1)N1N=C(c3ccco3)C[C@@H]21 170618964 YQDIYJMKTNVAAP-HOFKKMOUSA-N 466.493 5.750 0 50 JKAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3ccccc3c1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 222192409 FIVDQFXNGPIFFY-YDOWWZDFSA-N 496.004 5.791 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=C(C)c3cc(C)ccc3N12 226838803 XSQCPFOFYOILOK-TXQUNOLYSA-N 480.539 5.086 0 50 JKAA CCn1cc(Br)c(C(=O)OC[C@@]23CO[C@@H]4c5ccccc5O[C@](C)(C[C@H]2C)[C@H]4[C@@H]3C)n1 239231163 VBAFVMCTAYYKPV-YSBUEQKSSA-N 489.410 5.023 0 50 JKAA CC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253527851 JXAZKNVJWYDQJY-OZTBERQKSA-N 455.683 5.546 0 50 JKAA C[C@H]1CCCC[C@@H]1OC(=O)Nc1ccc(Cc2ccc(NC(=O)O[C@H]3CCCC[C@H]3C)cc2)cc1 254287982 PZGLNYOOHRUUDU-BKJLSBSTSA-N 478.633 7.532 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc(OC(F)(F)F)cc3)C2=C1O 409414129 OOPZQVABVOSSAT-NRFANRHFSA-N 469.463 5.971 0 50 JKAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCc3nc(C)cs3)ccc2c1 1776111183 DZSWWUVDNDRJEJ-UHFFFAOYSA-N 488.565 5.190 0 50 JKAA CSc1cn(C)nc1-c1nc(-c2ccc(Oc3ccc(F)cc3)nc2)nn1[C@H]1CCOC1(C)C 1875347724 DHSLRHFVQWTUOD-IBGZPJMESA-N 480.569 5.134 0 50 JKAA CSc1ccc(-c2nc(COC(C)(C)C)nn2CCc2ccccn2)cc1Br 1875349104 MUKMJRYSQCEUBQ-UHFFFAOYSA-N 461.429 5.382 0 50 JKAA CC(C)(C)OC(=O)[C@@H]1C[C@]12CC[C@H](C(=O)N[C@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1)C2 1875362127 RYBHVECKUUBDIT-KJFZKBRNSA-N 476.608 5.145 0 50 JKAA O=C(NC[C@@H](NC(=O)c1ncc(Cl)cc1Cl)C1CCCCC1)c1ccc(CC2CC2)s1 2325853194 HFHQTRXJZXRWJO-LJQANCHMSA-N 480.461 5.511 0 50 JKAA COc1ccc(C2(C(=O)Nc3ccc(C(=O)Nc4ccc(C)c(Cl)c4)cc3)CCOCC2)cc1 1108358 IEPUQOFCMKUVKB-UHFFFAOYSA-N 478.976 5.596 0 50 JKAA O=C(CSCc1ccc(Cl)cc1Cl)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1 1116215 ZFWCLDSQKXQVIU-UHFFFAOYSA-N 487.364 5.541 0 50 JKAA CN(c1ccc(C(=O)Nc2cccc3ccccc23)cc1)S(=O)(=O)c1ccc(Cl)cc1 1116537 UVYNGZRASJQXQO-UHFFFAOYSA-N 450.947 5.571 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1C)S(=O)(=O)c1ccc(Cl)cc1 1128799 ZDTIZXZDKQKHAZ-UHFFFAOYSA-N 493.412 5.535 0 50 JKAA Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)c(C)c2cc1C 1131931 FQDYGQWQWUNPCJ-QGZVFWFLSA-N 466.603 5.459 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(Cl)c3)c2C(=O)N2CCOCC2)C1 1171273 KEGGTZSKMOPDBE-MRXNPFEDSA-N 461.027 5.277 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 1204152 ZVBNWMCPGXMMOS-UHFFFAOYSA-N 461.008 5.204 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 1205949 GFBWWVCHZBHNHF-UHFFFAOYSA-N 482.911 5.577 0 50 JKAA CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 1246665 PXVKOFLOQADEOB-UHFFFAOYSA-N 463.994 5.837 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2ncnc3sc(C)c(C)c23)sc2c1CCCC2 1895262 ODNHEQFRGJYAKN-UHFFFAOYSA-N 461.634 5.156 0 50 JKAA CCOC(=O)C1=C[C@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1ccc(C)cc12 2060868 FSIQDCLVHQRPMX-HSZRJFAPSA-N 475.657 5.685 0 50 JKAA CCOC(=O)c1c(NC(=O)c2csc3ccccc23)sc(C)c1-c1ccc(OC)cc1 2768416 XUHNGGWSMACKBL-UHFFFAOYSA-N 451.569 6.376 0 50 JKAA CCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCc2ccccc2)c1 2851279 CMWUPGJVWGICRE-AREMUKBSSA-N 453.538 5.596 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccccc3)ccc2Cl)cc1 2878090 QCVSSOSIRGQYTH-UHFFFAOYSA-N 475.035 5.112 0 50 JKAA COc1ccc(C(=O)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)cc1Br 2929414 HVIAKDXTNDIXRF-UHFFFAOYSA-N 465.347 6.642 0 50 JKAA O=C(Nc1ccncc1)c1cc(I)ccc1NC(=O)c1cccc2ccccc12 6457515 QJWKBGNXJUSCMS-UHFFFAOYSA-N 493.304 5.344 0 50 JKAA COc1cc(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC 8432202 WBEVDVOVJQOHGM-UHFFFAOYSA-N 484.460 5.211 0 50 JKAA Clc1ccc(N2N=C(c3ccc(Br)cc3)C[C@H]2c2cccs2)cc1Cl 8927106 QSDPQZJKJUFRSM-SFHVURJKSA-N 452.204 7.173 0 50 JKAA CN(Cc1cccs1)C(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@H]3CCCO3)n(C)c12 11789485 HPUFALMHOJMIHU-JOCHJYFZSA-N 480.634 5.277 0 50 JKAA CC(C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cccc5ncccc45)cc3c2)CC1 12282886 ULJUQTHKTLINSX-UHFFFAOYSA-N 471.601 5.193 0 50 JKAA Cc1c(NC(=O)c2ccccc2I)cccc1-c1nc2cc(Cl)ccc2o1 15658922 ZGZSMQGVMOQVGX-UHFFFAOYSA-N 488.712 6.314 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1 20168685 DRYVSMVHBJVRNO-UHFFFAOYSA-N 497.045 6.299 0 50 JKAA CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5C[C@@H](C)C[C@@H](C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 229560554 LLKWFOGYGSHBRH-OFMOADGOSA-N 497.764 6.680 0 50 JKAA biogenic COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(Cl)cc2)cc1OC 239338601 KURWRDBUDQATTN-RDPSFJRHSA-N 489.786 6.906 0 50 JKAA CC1([C@@H]2CC[C@@H]3[C@H]4CCC5=CC6(CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)SCCS6)SCCS1 257347866 XJYRXAXQNINNPC-ICWWQFESSA-N 482.846 6.909 0 50 JKAA O=C1NC(SCc2ccccn2)=N/C1=C/c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1 263639828 KVAOLAUMXXPYQJ-GIJQJNRQSA-N 474.895 5.576 0 50 JKAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCCc2ccc(O)cc2)cc1 1857526407 FIWPEGVCMXSESW-UHFFFAOYSA-N 497.547 5.439 0 50 JKAA COc1ccc2cc1OCCCCN(C(=O)c1ccccn1)CCc1c([nH]c3ccccc13)C2 1857702592 DMPVIASUGFHZIV-UHFFFAOYSA-N 455.558 5.020 0 50 JKAA Cc1ccnc(Oc2ccc(NC(=O)N[C@@H](C)c3ccc(C(F)(F)F)c(Cl)c3)cc2)n1 1875336618 DBBCYYOJICHERS-ZDUSSCGKSA-N 450.848 6.132 0 50 JKAA Cc1nc(Cl)c(C)c(N2CCC3(CCCN(C(=O)CC(C4CCC4)C4CCC4)C3)CC2)n1 1875337972 KVUYBXZLUDTFMK-UHFFFAOYSA-N 459.078 5.562 0 50 JKAA Oc1nc(CSc2ccc(Cl)cc2Cl)nc2scc(-c3ccccc3Cl)c12 1875352767 DFYFZOXVKJSXRZ-UHFFFAOYSA-N 453.803 7.316 0 50 JKAA O=C(NCc1ccc(Oc2cccc(F)c2)cc1)Nc1c[nH]c2cc(Br)ccc12 1875353258 NPQZSWSPKMSYDF-UHFFFAOYSA-N 454.299 6.184 0 50 JKAA C[C@H](C1CCCCC1)N(C)C(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325860998 BPLKKVMFCVKWJI-HXUWFJFHSA-N 453.590 5.582 0 50 JKAA Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Br)cc2)N3)cc1 648138 FNWZNKQZOLIJAB-SJLPKXTDSA-N 479.300 5.867 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc(C)c1C 674283 XJXNVIQVFIZFMZ-IUODEOHRSA-N 482.484 5.244 0 50 JKAA CCc1ccc(NC(=O)[C@@H](C)Oc2ccc(C(=O)Nc3ccc(OC)c(Cl)c3)cc2)cc1 937770 RNZCQGORSBNNIA-MRXNPFEDSA-N 452.938 5.569 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(C(N)=O)cc3)c3cc(Br)ccc3n2)cc1 1002393 DVSWFKALKMCHFL-UHFFFAOYSA-N 460.331 5.324 0 50 JKAA COc1cc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc(OC)c1OC 1009612 HVDVLACCETXHGV-UHFFFAOYSA-N 479.533 5.074 0 50 JKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 1049159 WZTWPRLGAOXSEZ-UHFFFAOYSA-N 495.988 5.376 0 50 JKAA COc1ccc(NC(=O)c2ccccc2OCC(=O)Nc2ccccc2C(F)(F)F)c(C)c1 1124617 LYSDIQPOJCPQHE-UHFFFAOYSA-N 458.436 5.292 0 50 JKAA COc1ccc(OCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1 1124923 BPJIOQLFLPURGN-UHFFFAOYSA-N 465.962 5.483 0 50 JKAA O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1ccc(-c2ccccc2)cc1 1142312 OLWUIWDIZSBGAG-RAWLKHAVSA-N 485.539 5.151 0 50 JKAA CCn1c(=O)c2c(n3c(SCCc4ccccc4)nnc13)-c1ccccc1CC21CCCCC1 1830925 UYTOOFWZFZZPLK-UHFFFAOYSA-N 470.642 5.671 0 50 JKAA CCCCSc1nc2c(c(=O)n1CC1CCCCC1)C1(CCCCC1)Cc1ccccc1-2 2069124 PPHAYYAFPDWPDE-UHFFFAOYSA-N 450.692 7.141 0 50 JKAA biogenic CC1=CC(C)(C)N(C(=O)Nc2cccc(Cl)c2)c2ccc(OC(=O)Nc3cccc(Cl)c3)cc21 2269412 SBBISFCCKHKWRW-UHFFFAOYSA-N 496.394 7.838 0 50 JKAA Cc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)ccc1NC(=O)c1cc2ccccc2o1 2881295 DXHGLRKNINNGNS-UHFFFAOYSA-N 462.933 6.443 0 50 JKAA COc1cc(C(=O)Nc2ccc(Br)cc2F)ccc1OCc1ccc(Cl)cc1 2971005 XZBHJZYRNWTLNR-UHFFFAOYSA-N 464.718 6.082 0 50 JKAA O=C(Oc1ccc(I)cc1)c1nc(SCc2ccccc2)ncc1Cl 8868261 VUXYZDGVUJKORT-UHFFFAOYSA-N 482.730 5.246 0 50 JKAA CSc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(C(=O)c4ccc(F)cc4)cc3)[nH]2)cc1 9374967 PQLBIWWIMNEXFS-UHFFFAOYSA-N 464.565 7.503 0 50 JKAA C[C@@H](c1ccccc1)n1c(SCC(=O)c2ccc3c(c2)n(C)c(=O)n3C)nc2cc(Cl)ccc21 9526054 IXMPMDHAFLFCHS-INIZCTEOSA-N 491.016 5.464 0 50 JKAA Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3csc(C)n3)c(-c3cccs3)nc2c1 12127474 ZTCNVYBYKHEILX-FQEVSTJZSA-N 463.628 5.858 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccccc3)cnc2n1Cc1ccccc1 14732782 CCMGPERJDMNLIJ-UHFFFAOYSA-N 480.524 5.329 0 50 JKAA O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)N2CCCCC2)CN(Cc2ccc3ccccc3c2)C1 14755049 VGWAHSDAWZGYGT-WDYNHAJCSA-N 495.667 5.418 0 50 JKAA CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]12 16662423 TZUYGLZQKKJZOU-PSQNISHLSA-N 491.587 5.801 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)cc1OC 19878917 QTQHUIKNHHTUDU-HYBUGGRVSA-N 455.341 6.253 0 50 JKAA COc1ccc(/C=C/C2=NN(c3cc(C(F)(F)F)ccc3Cl)[C@H](c3ccc(OC)cc3)C2)cc1 22019128 QWTJYZDRFLWHNC-CDFOULEDSA-N 486.921 7.397 0 50 JKAA COc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4c(c3)OCO4)=NN21 25583022 CUPJYLOYTDLRFW-CYFREDJKSA-N 479.330 5.429 0 50 JKAA c1ccc(-c2cc(-c3cc(-c4ccccc4)[s+]c(-c4ccccc4)c3)cc(-c3ccccc3)[s+]2)cc1 25694669 OIGZSTLEMGPQEQ-UHFFFAOYSA-N 496.700 10.707 0 50 JKAA CCOc1ccc2nc(SCC(=O)Nc3nc(-c4ccc(OC)cc4)cs3)sc2c1 164983259 BDUZIXVQFKDOKB-UHFFFAOYSA-N 457.602 5.558 0 50 JKAA COC1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CC/C1=C/C=C/C=C1/N(C)c2ccccc2C1(C)C 685944242 FZZRRGAUTMYEPY-UHFFFAOYSA-N 491.699 7.737 0 50 JKAA CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 1775977314 SVFUAQWPNKGCFT-FCHUYYIVSA-N 459.929 6.458 0 50 JKAA CC1=CC(C)(C)N2C(=O)/C(=C3/C(=O)N4c5c(cc(C)cc53)C(C)=CC4(C)C)c3cc(C)cc1c32 1848442415 IRZZOOUQSJSRIV-WCWDXBQESA-N 450.582 6.298 0 50 JKAA COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1cccc(Cl)c1Cl 651282 HQCCVIPBNDGWOL-UHFFFAOYSA-N 460.313 5.605 0 50 JKAA CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1OC 1080498 PRDPRUUQNLSJHF-MHZLTWQESA-N 482.584 5.988 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 1171892 CWFHYHNVZAUIOV-UHFFFAOYSA-N 499.803 5.489 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)c4cc5ccccc5cc4OC)ccc3o2)cc1Cl 1755375 GPOQJWDLXCPDPP-UHFFFAOYSA-N 458.901 6.571 0 50 JKAA CCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1 1770079 YJVWGGCWELWVJB-HXUWFJFHSA-N 470.443 6.353 0 50 JKAA O=C(NC(=S)Nc1ccccc1Br)c1cc(-c2ccccc2)nc2ccccc12 2108624 VHTIGGQVRYUMNZ-UHFFFAOYSA-N 462.372 5.791 0 50 JKAA COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1 2165282 JVWPZOQUNFNASX-XKZIYDEJSA-N 451.931 6.169 0 50 JKAA Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)Oc3cccc4ccccc34)c2c1 2276553 AWLAZAFBRFXXTE-UHFFFAOYSA-N 468.350 7.345 0 50 JKAA CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1cc(OC)c(OC)c(OC)c1 2768650 GUWNYHXKPRQGFN-UHFFFAOYSA-N 479.573 5.085 0 50 JKAA CC[C@H](C)c1ccc([C@@H](C)NCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 2789208 IMWLCLLJQJPIAX-JKSUJKDBSA-N 472.452 6.375 0 50 JKAA Cc1ccc(C)c(N[C@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2ccc(Br)cc2)c1 2819335 PLHWEWHUWWIARC-HSZRJFAPSA-N 494.385 5.546 0 50 JKAA O=C(OCc1cccc(C(=O)c2ccccc2)c1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2869274 YHSHTQRTHQWXGO-UHFFFAOYSA-N 460.489 5.992 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1cc(Cl)c(Cl)cc1Cl 2880952 QCUJWNVEKOZUKW-UHFFFAOYSA-N 476.596 5.358 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 2978519 NRYKDQYYGKGNJI-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA Brc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc(-c3ccccc3)cc2)c1 3123617 SIIBEKPHQHDQJU-UHFFFAOYSA-N 461.402 9.117 0 50 JKAA Cc1cccc(Cn2c(SCc3ccc(C(=O)NC4CCCC4)cc3)nc3ccncc32)c1 8606417 HIDJLGWHKKSQAD-UHFFFAOYSA-N 456.615 5.753 0 50 JKAA COC[C@@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 12154574 OXWOBTWZZVQDGP-ASSNKEHSSA-N 475.035 5.015 0 50 JKAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(c4[nH]ncc4CCc4ccccc4)CC3)cc2)n1 12246551 VTMWSICMKMXESE-UHFFFAOYSA-N 467.617 5.076 0 50 JKAA COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccc(Br)cc3)C2)c(OC(C)=O)c1 12379984 GHPVWBWXKBZWPO-QHCPKHFHSA-N 493.357 5.375 0 50 JKAA Cc1ccsc1CN1CCC(O)(c2ccc3oc(C(=O)NCCc4ccccc4F)cc3c2)CC1 12455722 RCWUXIUEBYSREW-UHFFFAOYSA-N 492.616 5.398 0 50 JKAA COc1cccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(-c4ccc(C)cc4)c23)c1OC 13959962 IBVITLKSNMQVCL-UHFFFAOYSA-N 497.523 5.578 0 50 JKAA Cc1ccc(-c2nn(Cn3nc(C)c(Cl)c3C)c(-c3ccc(C)c(C)c3)c2Br)cc1C 13960728 MBAOKEQEUHXAEZ-UHFFFAOYSA-N 497.868 7.186 0 50 JKAA CN1C(=O)C[C@@](CC(=O)N2CC[C@@H](c3ccccc3Cl)C2)(c2ccc(-c3ccccc3)cc2)C1=O 14882997 FDRMHTRBOVNJGC-KPURRNSFSA-N 486.999 5.040 0 50 JKAA COc1ccc(CNc2nc(C)c(-c3ccn(-c4cccc(F)c4)n3)s2)c(OC)c1OC 14962906 NNZIQQKVKZACDA-UHFFFAOYSA-N 454.527 5.081 0 50 JKAA CCOc1ccc(NC(=O)NCc2cccc(CNC(=O)Nc3ccc(OCC)cc3)c2)cc1 16246766 XICCISYKQIYGPX-UHFFFAOYSA-N 462.550 5.127 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C 17434116 PHFUCJXOLZAQNH-OTMOLZNZSA-N 498.748 7.660 0 50 JKAA biogenic,in-vitro CCOc1ccc2cc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc2c1 19942836 UADCPJRCUSGCSU-UHFFFAOYSA-N 486.637 5.334 0 50 JKAA CC(C)C(=O)N(CCc1ccc(F)cc1)Cc1cc2ccc(Cl)cc2nc1N1CCC(O)CC1 20118029 QSEWAPFETCXRFS-UHFFFAOYSA-N 484.015 5.216 0 50 JKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2cnc(-c3ccc4ccccc4c3)cc12 25580681 COMZMQFXNDPEHZ-UHFFFAOYSA-N 470.528 6.715 0 50 JKAA CC[C@H](C)N1C(=O)/C(=C/c2ccc(OC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)SC1=S 38170669 YDVDPBCNHMNVHM-MIXDBHJHSA-N 484.470 6.183 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@]1(C)O 43552893 OXVUXGFZHDKYLS-FCJBTFDVSA-N 488.709 5.175 0 50 JKAA biogenic,in-vitro CC1(C)CC(O)=C[C@]2(C1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 100729295 PRHICMFHGQFLPI-NZQKXSOJSA-N 457.343 6.090 0 50 JKAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 135779579 VAWKIFVVJANQRK-BHDDXSALSA-N 469.324 5.053 0 50 JKAA O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)[C@H]1CC(=O)N(c2ccc(N3CCCC3)cc2)C1 170492792 GQFWGZVNZXHIEM-QFIPXVFZSA-N 482.609 5.555 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 239412419 SRIFLGRMEAYLCI-GGAORHGYSA-N 469.766 6.353 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Br)cc2)cc1OC 248149146 ZERPTEMWFSAFLE-RDPSFJRHSA-N 499.792 6.362 0 50 JKAA CCOC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@H]([C@H](C)CCC(=O)OC)CC[C@@H]32)C1 257347947 ZVEMQMLASDHXDY-RDIFTHADSA-N 490.637 5.134 0 50 JKAA Cc1cccc2c(O)nc(COC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc4ccccc4c3)nc12 728730144 IAEWWCBRHRYIGN-TUSQITKMSA-N 495.579 5.314 0 50 JKAA CCOC(=O)c1cnc2c(OC)cc(OC)cc2c1N[C@H](C)c1ccc(OC)c(Br)c1 2325824723 NWEDQODEMHHHLY-CYBMUJFWSA-N 489.366 5.373 0 50 JKAA CC1C[C@H](C)N(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)[C@@H](C)C1 647433 ZIAKGVSOTSNRHT-KBPBESRZSA-N 476.930 5.816 0 50 JKAA Cc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c(Br)c1 649057 BCFMDLRMQGOVDD-UHFFFAOYSA-N 457.278 5.657 0 50 JKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720056 RDRRMKBTJGNSBR-UHFFFAOYSA-N 488.825 5.897 0 50 JKAA O=C(Nc1nc2ccc(Br)cc2s1)c1cn(-c2ccccc2)nc1-c1cccnc1 1109664 LQFYRFJNLHLRSR-UHFFFAOYSA-N 476.359 5.559 0 50 JKAA O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCC2)c1sc2ccccc2c1Cl 1129204 ZKBGBRCJYUFGOO-UHFFFAOYSA-N 456.976 5.880 0 50 JKAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2CC)cc1 1141789 GKSQSLQCYHYLEH-UHFFFAOYSA-N 479.389 5.179 0 50 JKAA O=C(COC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)c1ccc(Cl)cc1 1161822 IOKSQMRHSFVIID-UHFFFAOYSA-N 472.722 5.395 0 50 JKAA O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1ccc(Br)cc1 2260208 UNHIGTHXDPOZSN-UHFFFAOYSA-N 482.765 5.508 0 50 JKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)C1c2ccccc2Oc2ccccc21 2737179 MWSXAZGVUWMFGU-UHFFFAOYSA-N 463.356 6.449 0 50 JKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Br)nc3c2)c1 2984031 KIRSVACPJVGZTF-UHFFFAOYSA-N 496.386 5.783 0 50 JKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O 2993207 IVRPFHCCENQTRF-UHFFFAOYSA-N 475.035 5.345 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 4106001 KFOWJXRKNNZZHQ-UHFFFAOYSA-N 484.305 5.938 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 7060061 GDWYZZPXQZFQBV-GMAHTHKFSA-N 453.311 5.839 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)c(Cl)c1 9291042 WEFVOEQGNDGUEM-UHFFFAOYSA-N 499.423 6.289 0 50 JKAA CN(Cc1cc2ccccc2s1)[C@@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 11910842 KNTGAZNEZODPFA-GOSISDBHSA-N 456.995 5.297 0 50 JKAA Cc1ccc(CN2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NCCc2cccc(F)c2)cc1 12098421 LZJQMBAEBLQLIZ-OZXSUGGESA-N 488.632 5.105 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1ccc(F)cc1F)C2 12135344 SYAIHRORHCFLPE-HSZRJFAPSA-N 451.513 5.503 0 50 JKAA CSc1ccc(C[C@]2(CCC(=O)NCC[C@H](c3ccc(F)cc3)c3ccco3)CCC(=O)N2)cc1 12279163 YENFJUOFBKHZHD-YWEHKCAJSA-N 494.632 5.451 0 50 JKAA CC(C)c1ccc(OCC(=O)NCCCCCCNC(=O)COc2ccc(C(C)C)cc2)cc1 12289660 DYQRVJCUCVEGOM-UHFFFAOYSA-N 468.638 5.184 0 50 JKAA O=C(c1cccnc1)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 15007854 PJXRIZHIKKLVNP-UHFFFAOYSA-N 469.629 5.220 0 50 JKAA CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)cc1 16345349 RSOSWCLXFXTLKV-INIZCTEOSA-N 471.406 5.208 0 50 JKAA Cc1c(NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c(=O)n(-c2ccccc2)n1C 16448763 YTDAZUUJKMFTCD-UHFFFAOYSA-N 495.366 5.296 0 50 JKAA O=C(NC(N1CCCC[C@@H]1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1 19847997 JGEQPAYTCKAYRU-MRXNPFEDSA-N 465.825 5.513 0 50 JKAA biogenic COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccc(Cl)c2)cc1OC 25579385 XHRDZEMISMVMQH-HYBUGGRVSA-N 489.786 6.906 0 50 JKAA CSc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 25783906 NNPCGABVDIDHAE-RPWUZVMVSA-N 458.974 5.866 0 50 JKAA CCCc1c(OCCOc2cccc(Sc3ccc(C(=O)O)cc3)c2)ccc(C(C)=O)c1O 45068833 ZIWODEVKKRPIMT-UHFFFAOYSA-N 466.555 5.855 0 50 JKAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc2ccccc12 100187053 VGTQURCBKMLVFM-DARZMLDPSA-N 453.541 6.263 0 50 JKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O 117210587 JQLBBYLGWHUHRW-KUBAVDMBSA-N 490.688 6.716 0 50 JKAA COc1cccc2cc([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)c3ccccc3)c(Cl)nc12 328600169 WIMVUIFIVAOTKS-QHCPKHFHSA-N 455.945 6.197 0 50 JKAA COC(=O)[C@H]1CN(C(=O)C2(Cc3cccc(Cl)c3)CCCC2)Cc2c1cccc2C(F)(F)F 1875342840 JKVLUQCFUWIWGK-FQEVSTJZSA-N 479.926 5.761 0 50 JKAA Cc1cc(=O)c(C(=O)OCC2CCC(C(C)(C)C)CC2)nn1-c1ccccc1C(F)(F)F 1875343668 QJBLNAAADJXCMA-UHFFFAOYSA-N 450.501 5.569 0 50 JKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccncc1Br 2325825148 GMMYGOQFAYGXSB-FQEVSTJZSA-N 478.173 5.605 0 50 JKAA CC(C)(C)OC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cn2cc(Cl)cn2)s1 2325853166 GEIKMFZGWQXQMX-SFHVURJKSA-N 452.020 5.057 0 50 JKAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2cccc(Cl)c2Cl)n1 2325863510 LVTWLXRMWXHSLU-UHFFFAOYSA-N 451.107 5.238 0 50 JKAA O=C(NCc1cccs1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 659114 GDURRSFHJLQNFK-JKSUJKDBSA-N 485.329 5.297 0 50 JKAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2Cl)NC(=O)N1C 758115 OHLYRHPNLXHFCZ-QGZVFWFLSA-N 469.166 5.365 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865839 ZDOSRTHLIRPRBD-HIFRSBDPSA-N 499.356 5.340 0 50 JKAA O=C(Nc1ccc(Br)cc1F)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 1158372 JPPGGTCAWRLSPD-UHFFFAOYSA-N 474.157 5.386 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4oc5ccccc5c4C)ccc3o2)cc1 1175543 QNHJSDIRRVORIY-UHFFFAOYSA-N 457.511 5.685 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)C)cc1)N(C(C)=O)c1ccccc1-2 2094920 OXGAUNCOVFKYSN-XMMPIXPASA-N 464.591 5.662 0 50 JKAA CCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)c1ccc2c(c1)OCO2 2103508 YUPOKHRQPAWVGU-UHFFFAOYSA-N 453.516 5.362 0 50 JKAA O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2752430 FBPYIWDTXICWSX-UHFFFAOYSA-N 451.309 5.867 0 50 JKAA COc1ccc2cc([C@H](C)C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C(C)(C)C)C4)ccc2c1 2754682 YBSDWVPPXWXWEZ-HNAYVOBHSA-N 464.631 5.902 0 50 JKAA Cc1ccc(C2=N/C(=C/c3ccc(OC(=O)c4ccc(Cl)cc4)c(Br)c3)C(=O)O2)cc1 2818389 RFKHEQYLCRJDPW-DEDYPNTBSA-N 496.744 5.975 0 50 JKAA COc1ccc(OC)c(C(=O)CSc2nnc(SCc3cccc4ccccc34)s2)c1 2865692 KVUZGAQUUJZMQI-UHFFFAOYSA-N 468.625 5.976 0 50 JKAA COc1ccc(CCNC(=O)c2c(C)c(-c3ccccc3)nc3ccc(Cl)cc23)cc1OC 2867774 RXRZNIHDKRVWCN-UHFFFAOYSA-N 460.961 5.853 0 50 JKAA O=S1(=O)c2cc(/N=C/C=C/c3ccccc3)ccc2-c2ccc(/N=C/C=C/c3ccccc3)cc21 2952200 UBYCFEHXTACOMU-HBXXKKQPSA-N 474.585 7.331 0 50 JKAA O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccs3)c(O)c2)cc1O)c1cccs1 2983481 IEDIRVQJGWDIGJ-UHFFFAOYSA-N 450.541 5.316 0 50 JKAA Cc1oc(-c2ccccc2Cl)nc1CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 8587605 LXTBKGRFUPHQMF-UHFFFAOYSA-N 476.363 6.341 0 50 JKAA CN(c1ccccc1)c1ccc(CN2CCOc3ccc([C@H](O)c4ccccn4)cc3C2)cc1 11790872 NHPUCQJMVQEQEL-LJAQVGFWSA-N 451.570 5.326 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3nccnc3c2)CC1 11911357 NBJDTOOPPOSTHQ-MUUNZHRXSA-N 486.591 5.266 0 50 JKAA COC[C@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1ccsc1)C2 12054334 DQYJWGZISRLLIU-RNODOKPDSA-N 475.035 5.015 0 50 JKAA CCOc1ccc([C@@H]2Nc3c(sc4nc(C)cc(COC)c34)-c3nc4ccccc4n32)cc1 12411781 SIDKGUJCBNUNKN-XMMPIXPASA-N 456.571 6.139 0 50 JKAA CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc(OCC)c1OCC 14273146 RXAUVQYZILCJRB-UHFFFAOYSA-N 466.500 5.754 0 50 JKAA COC(=O)c1sc2nc(CN(C)Cc3nccs3)ccc2c1NC(=O)c1cccc(Cl)c1 19595631 QJINYSAEMWJLNV-UHFFFAOYSA-N 487.006 5.077 0 50 JKAA OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1 20509422 GBEDLZDZFHBTTN-UHFFFAOYSA-N 471.453 6.338 0 50 JKAA CCCCCCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(=O)OCC)oc2cc1O 25582186 KWNGQKZIZAWTDA-UHFFFAOYSA-N 476.529 5.776 0 50 JKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1cc(OC)c(OC)c(OC)c1)O2 33745895 ORUWSFZGCKYXBH-CUNXSJBXSA-N 460.530 5.353 0 50 JKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](C1CCCCC1)O2 36372927 PHRGDDJKJIVPLR-AZGAKELHSA-N 461.403 7.052 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(C)cc4)Oc4ccc(Cl)cc4[C@@H]3C2)cc1OC 36372976 ZTWMZCQDSWBODJ-LVXARBLLSA-N 462.933 5.418 0 50 JKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OCC(=O)c4ccc(-c5ccccc5)cc4)cc3)C(=O)[C@H]2C1 239306199 GNMIVZXQCOWFFO-BAEUJYSMSA-N 453.538 5.541 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Br)cc2)cc1 239412420 SRIFLGRMEAYLCI-GMAHTHKFSA-N 469.766 6.353 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)c(OC)c2)c1 239425992 VOQWTPWASBADQE-OFVILXPXSA-N 450.922 5.608 0 50 JKAA CC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)O)cc1 239439084 ZJYBFWAHBKJZAT-KBJUPQRZSA-N 463.533 5.463 0 50 JKAA CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3=O 253388626 NJVHLJAPSJFFSB-MMRNTQQASA-N 454.695 6.972 0 50 JKAA biogenic CN1[C@@H]2c3ccccc3[C@@H]1[C@@H]1[C@@H]3O[C@H](c4cc5c(cc43)[C@@H]3O[C@@H]5[C@H]4[C@@H]3[C@@H]3c5ccccc5[C@@H]4N3C)[C@@H]21 254443521 PYSUFBAWMWFLQU-KLNXOHBTSA-N 472.588 5.886 0 50 JKAA CC(=O)O[C@@H]1/C(=C/c2ccccc2)C[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257349357 NNZUOOHTQOJCFO-PPLBECFMSA-N 464.646 6.586 0 50 JKAA Cc1ccc([C@H](NC(=O)CC[C@]2(Cc3cccc4ccccc34)CCC(=O)N2)c2ccncc2)cc1 299765650 BJVQVYHXLYPICK-IOWSJCHKSA-N 477.608 5.421 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)C(c2ccccc2)c2ccccc2)cc1 1775964779 CGCNEDGULBRBQF-UHFFFAOYSA-N 473.576 5.996 0 50 JKAA C[C@@H](NC(=O)C(=O)N1CCO[C@@H](c2ccccc2Cl)C1)c1ccc(Oc2ccccc2)c(F)c1 1875290141 ZTMOERZGGDYHEN-MZNJEOGPSA-N 482.939 5.049 0 50 JKAA COCCOc1ccc(-c2nc([C@H](C)c3ccccc3Cl)n(CCOCC(F)(F)F)n2)cc1 1875348360 OMJKISZQDANNAR-MRXNPFEDSA-N 483.918 5.354 0 50 JKAA CCOC(=O)c1cnc2c(OC)cc(OC)cc2c1N[C@@H](C)c1ccc(OC)c(Br)c1 2325824724 NWEDQODEMHHHLY-ZDUSSCGKSA-N 489.366 5.373 0 50 JKAA Cc1c(C(=O)N[C@@H]2CCC[C@H]2NC(=O)c2cnc(Cc3ccc(F)cc3)s2)oc2c(C)cccc12 2325827329 BYUUTDZXACRQPB-NHCUHLMSSA-N 491.588 5.317 0 50 JKAA O=C(c1ccccc1-c1ncc(-c2ccccc2)o1)N1CCN(c2cncc3ccccc23)CC1 2325875153 IPOFFQDHUOBRLW-UHFFFAOYSA-N 460.537 5.519 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc3ccccc23)c2ccc(Cl)cc2)cc1 660517 KBJBSPZFYZFPDI-UHFFFAOYSA-N 480.973 5.336 0 50 JKAA COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(=O)c3cccs3)c3ccccc3)C[C@@H]2C)cc1 841608 LGVZJFGNTDADCD-RXFWQSSRSA-N 482.605 6.584 0 50 JKAA CCc1ccccc1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 1104030 JVLFZWGHEGMBNA-UHFFFAOYSA-N 456.995 5.040 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1c2ccccc2Oc2ccccc21 1113487 IQZUCUKMPBNPJG-UHFFFAOYSA-N 462.571 5.128 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccc(I)cc2)cc1 1119553 OQFCQJNLINVLIU-UHFFFAOYSA-N 478.355 5.013 0 50 JKAA CCOc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 1186127 YIGSQTRRMXASMR-UHFFFAOYSA-N 452.576 5.043 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)c3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1 2720840 BVPRBGOOAWBKIW-UHFFFAOYSA-N 455.539 5.241 0 50 JKAA Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccccc1Br)CC(=O)N2 2724179 XDULHXNIDQDKLD-JOCHJYFZSA-N 453.311 5.081 0 50 JKAA CCN(CC)CCCn1c(S)nnc1-c1cccc(COc2cccc(Br)c2)c1 2793437 IUNZUAAUCJEPCH-UHFFFAOYSA-N 475.456 5.307 0 50 JKAA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1Cc1ccc(F)cc1 2860440 OKJYGAGEUUYYBG-OAQYLSRUSA-N 488.729 6.638 0 50 JKAA COc1c(C)cc(Br)cc1C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 2861366 YEKFTMNGGOMPKN-UHFFFAOYSA-N 471.742 5.406 0 50 JKAA O=C(N[C@@H]1CCCC[C@H]1NC(=O)c1cc(F)c(F)cc1Cl)c1cc(F)c(F)cc1Cl 2877218 XKEZIMNPIMUYTA-QZTJIDSGSA-N 463.258 5.021 0 50 JKAA O=C(Oc1cc(OC(=O)c2ccccc2F)cc(OC(=O)c2ccccc2F)c1)c1ccccc1F 2952710 YAYGFWISWXVTRY-UHFFFAOYSA-N 492.405 5.762 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1ccc(F)cc1 2978963 XBYYANQHXPUGJJ-UHFFFAOYSA-N 481.377 5.456 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl)c1ccccc1 3129842 ZIYGJDLCPNWVIX-GOSISDBHSA-N 452.794 5.253 0 50 JKAA Cc1nc2c(oc3nc(-c4ccco4)c4c(c32)CC(C)(C)OC4)c(-c2ccccc2)c1C(=O)O 6428141 YGXQYDSKEMQEKG-UHFFFAOYSA-N 454.482 6.161 0 50 JKAA CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1 6573743 JBOYGZUHKQLOMH-UHFFFAOYSA-N 456.877 5.273 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 6731613 WIGXWDSDYOTCTN-AWEZNQCLSA-N 454.313 6.116 0 50 JKAA Cc1ccc(CNC(=O)c2ccc(Cn3c(SCc4ccccc4F)nc4cccnc43)cc2)cc1 8602173 BRWJKXATHIYNKK-UHFFFAOYSA-N 496.611 6.149 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2C2CCCCC2)cc1OC 8816518 OBCHNBCEAHJYCZ-UHFFFAOYSA-N 458.628 5.009 0 50 JKAA COc1cccc(OC)c1CN1CCC([C@@H](Cc2ccccc2Cl)N(C)C(=O)c2ccco2)CC1 12041784 AFGFUCPXPWSBFV-XMMPIXPASA-N 497.035 5.546 0 50 JKAA c1ccc2c(c1)oc1ccc(C3OCC4(CO3)COC(c3ccc5oc6ccccc6c5c3)OC4)cc12 12360274 GRSRCHSXORAMEO-UHFFFAOYSA-N 492.527 7.263 0 50 JKAA COc1ccc([C@@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)cc1COc1ccc(F)c(Cl)c1 12371096 HVAWYGUZRGKMQY-SFHVURJKSA-N 480.875 5.614 0 50 JKAA O=C(c1ccoc1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 14982809 KKJMPHYFSBBDLJ-FQEVSTJZSA-N 461.539 5.364 0 50 JKAA C=CC(=O)OCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC)cc2)cc1 16638300 VXCYVCUKVGUJMW-UHFFFAOYSA-N 468.590 6.533 0 50 JKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 18323192 PXUGJCJWSWLSBM-QKLQHJQFSA-N 478.898 5.084 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 19893798 NFNSAINBUNLRDQ-NZQKXSOJSA-N 457.744 6.399 0 50 JKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc4ccccc4c3)nc21 20603289 FNBHPZKTQIFQHQ-UHFFFAOYSA-N 479.483 6.291 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(C(F)(F)F)cc3)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1Cc1ccccc1 136256535 GHNHHSUJFYEXIG-BHDDXSALSA-N 486.877 5.406 0 50 JKAA Brc1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc1 145938910 DMAFDYCUZMVPNZ-UHFFFAOYSA-N 459.386 9.243 0 50 JKAA in-vitro CCOC(=O)c1c(NC(=O)C(C)C)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@H]1C2 248165879 OFXGVCHURKWEDK-FTSHWFHSSA-N 481.658 6.098 0 50 JKAA biogenic COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)c(OC)c1OC 263588419 UAVBOIUDNNHTOE-LJQANCHMSA-N 460.505 5.329 0 50 JKAA CC(C)n1cc(CCCC(=O)N[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)c2ccccc21 1775970791 CTQXNXTWMRFDCH-RZFKFIIISA-N 471.645 5.876 0 50 JKAA O=C(CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 1775973931 RBPMAKWFJCETJU-IRXDYDNUSA-N 497.542 5.116 0 50 JKAA COc1ccc(C[C@H]2CCN2C(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)cc1 1776002893 KZKZXBVAHUOQAT-LJQANCHMSA-N 451.979 5.515 0 50 JKAA C[C@H](CCC(=O)NCc1ccccn1)[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 1857525625 PZIMRCURBIMAQI-NQLPTTLFSA-N 482.709 5.105 0 50 JKAA COc1cccc(-c2nc(-c3cc4ccccc4nc3N(C)C)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526415 FUOYYXWNSPWSNN-UHFFFAOYSA-N 468.513 5.001 0 50 JKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)n2)cc1 1857799217 RIGXYTOANYJQJE-QFBILLFUSA-N 458.345 5.942 0 50 JKAA Cc1cnc(C(=O)N2CCN(C(=O)c3cc4ccccc4cc3F)C[C@H]3CCCC[C@@H]32)cc1C 2325871247 DMMCJFWQEWHART-GJZUVCINSA-N 459.565 5.148 0 50 JKAA CCc1ccccc1[C@H](CNC(=O)C/C=C/c1cccc(F)c1)NC(=O)c1ccccc1SC 2325877180 LNGWQXNWUJFOSR-UKEJNIAMSA-N 476.617 5.801 0 50 JKAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1 672954 FWFCIDJIYUMAEZ-UHFFFAOYSA-N 472.541 5.363 0 50 JKAA Cc1cccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 836757 MWOMJVDNLFWVSK-HNNXBMFYSA-N 451.206 5.061 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2C)cc1 912292 FJLGKHLWIRYQRD-UHFFFAOYSA-N 460.584 5.412 0 50 JKAA COc1cc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(Cl)cc1 942443 UQHFPHCASIYEBH-WLRTZDKTSA-N 478.976 5.416 0 50 JKAA CC[C@@H](Sc1nc2ccc(NC(C)=O)cc2s1)C(=O)Nc1ccc(Br)cc1 1112998 BETVTFCBBYVXOG-MRXNPFEDSA-N 464.410 5.527 0 50 JKAA Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(NC(=O)COc2ccc(Cl)cc2C)n1 1116068 DWFNHFGEMLMFMA-UHFFFAOYSA-N 474.344 5.040 0 50 JKAA O=C(COc1ccc(Cl)cc1Cl)OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1 1124511 LUBSWTCZUGWFFI-UHFFFAOYSA-N 465.354 5.090 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nnc2-c2cccnc2)cc1 1476618 HKHJENDUNWPFPD-UHFFFAOYSA-N 459.575 5.021 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3C)nc3ccccc3c2=O)cc1 2259559 DZRXAWBCFJMENY-UHFFFAOYSA-N 494.414 5.496 0 50 JKAA CC[C@@H](C)N(C(=O)c1ccc(OC)cc1)c1ccc(N(C(=O)c2ccc(OC)cc2)[C@H](C)CC)cc1 2544849 SEUFDKIWEWMBTP-FGZHOGPDSA-N 488.628 6.594 0 50 JKAA Cc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)cc1C 2578188 PLQHMPFATGIBJH-UHFFFAOYSA-N 466.762 7.154 0 50 JKAA Clc1ccc(CSc2nnc(COc3cccc4cccnc34)n2-c2ccccc2)cc1Cl 2701980 WYFLIYOFCJHJMA-UHFFFAOYSA-N 493.419 6.994 0 50 JKAA O=C1CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H](c2ccc(F)cc2)c2cc(F)ccc2N1 2724824 YTXKKERCEXLLPS-HSZRJFAPSA-N 477.294 5.221 0 50 JKAA CCCCc1ccc(-c2c(C)sc(NC(=O)c3ccc(OC)cc3)c2C(=O)OC(C)C)cc1 2767860 XFGQTPCNIWLEEY-UHFFFAOYSA-N 465.615 6.892 0 50 JKAA O=C(Cc1cccs1)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)Cc3cccs3)c2)c1 2812006 OREPGSJPDFDKPY-UHFFFAOYSA-N 496.635 5.005 0 50 JKAA COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2c(C)cccc2C)CCCCC3)cc1 2812241 RBKXZVBGDKDKNZ-UHFFFAOYSA-N 462.615 6.076 0 50 JKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1Br 2869862 GVEDQEMVMKAHNP-UHFFFAOYSA-N 451.320 6.217 0 50 JKAA COc1ccc(NC(=O)c2c(C)c(-c3ccccc3)nc3c(C)cc(Br)cc23)c(OC)c1 2877158 BJVRZDOMVMXLCF-UHFFFAOYSA-N 491.385 6.551 0 50 JKAA Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 2998947 SZHJPSORPZHMJV-UHFFFAOYSA-N 495.967 5.258 0 50 JKAA CCOP(=O)(OCC)C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC 4013406 UTQDOQGPYBTDIX-UHFFFAOYSA-N 492.530 7.518 0 50 JKAA CC(=O)Oc1ccc2oc(C)c(C(=O)Oc3ccc4cc(-c5nc6ccccc6o5)c(=O)oc4c3)c2c1 9065003 CVBNIGBFTBVOLC-UHFFFAOYSA-N 495.443 5.800 0 50 JKAA Cc1ccccc1Cc1nc2cccnc2n1C1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1 12241822 SHRSMVOETKQJCU-UHFFFAOYSA-N 476.584 5.198 0 50 JKAA O=C(c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1)N1CCN(Cc2cccs2)CC1 13961201 OAIPJNCRQJKSQR-UHFFFAOYSA-N 476.549 5.125 0 50 JKAA CC[C@H](Nc1ncnc2sc(C(=O)N(CC)Cc3ccncc3)c(C)c12)c1cccs1 14983568 DEBPMPZXVQKBFM-KRWDZBQOSA-N 451.621 5.682 0 50 JKAA Cc1[nH]c2ccc(C(=O)N(Cc3ccc(OCc4cccnc4)cc3)C[C@H]3CCCO3)cc2c1C 14988771 AYMSOPIXIOXIGZ-AREMUKBSSA-N 469.585 5.580 0 50 JKAA COc1cccc(C(=O)NCc2nc(NCc3cccc(C(F)(F)F)c3)c3ccccc3n2)c1OC 15006698 FKQILDWQVWEZKU-UHFFFAOYSA-N 496.489 5.208 0 50 JKAA COc1ccc(N(C)C(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1 16361415 ZPYLNSLMQCXEDY-UHFFFAOYSA-N 456.527 5.992 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)sc2c1CCCC2 20168398 HLGROGPVTYAQBZ-UHFFFAOYSA-N 471.582 5.975 0 50 JKAA Cc1ccc(-c2nc(NC(=O)c3cc(Br)c(Br)s3)sc2C)c(C)c1 20357078 XTJGPDMKDHIFQG-UHFFFAOYSA-N 486.254 6.574 0 50 JKAA COc1cccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1OC 55244880 KSORCSIMBVZKCB-UHFFFAOYSA-N 496.036 5.257 0 50 JKAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc(Br)c1 100187213 LIKKPYHHTRGSFE-CNXCYTMISA-N 482.377 5.873 0 50 JKAA Cc1[nH]c2ccccc2c1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2ON1c1ccccc1 226825643 ZJLRIAFKGZDUFS-WXFUMESZSA-N 492.362 5.834 0 50 JKAA O=S(=O)(N=c1scc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccccc1 238881823 BKETWTWKPCSPKH-UHFFFAOYSA-N 471.401 5.258 0 50 JKAA CC(C)c1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(-c4nnc(S)n4C[C@H]4CCCO4)cc3N2)cc1 239105226 IBJVGCNURCNLNI-AOIWGVFYSA-N 492.571 5.393 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1Cl 248378591 JZHVNRGUCDCXCD-URXFXBBRSA-N 483.793 6.744 0 50 JKAA O=C1C[C@H](c2cccc(OCc3cccnc3)c2)c2c(ccc(C(=O)c3ccccc3)c2O)O1 253414991 ZHTOQRXLWDOSRW-HSZRJFAPSA-N 451.478 5.038 0 50 JKAA COc1ccc(CN2C(=O)CC=C2c2c(-c3cc(OC)ccc3OC)[nH]c3ccccc23)cc1 334163586 XXZXIIBQMDXXNS-UHFFFAOYSA-N 454.526 5.634 0 50 JKAA COc1ccc2cc(-c3nc([C@H]4CCCO4)nn3C(c3ccccc3)c3ccccc3)[nH]c2n1 1875349456 XVNKBXCQGXLRJK-JOCHJYFZSA-N 451.530 5.319 0 50 JKAA CCOc1ccccc1NC(=O)c1cc2nc(-c3ccc(C)c(C)c3)cc(C(F)(F)F)n2n1 650824 JJTZXULXPCUPLD-UHFFFAOYSA-N 454.452 5.683 0 50 JKAA COc1cc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccc(C)c(C)c3)s2)cc(OC)c1OC 654937 FGLCELMWWSQVDC-UHFFFAOYSA-N 474.582 6.372 0 50 JKAA O=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1077401 YYPSCDGVAYXSTO-UHFFFAOYSA-N 471.262 5.081 0 50 JKAA C[C@H](Sc1nnc(Cc2cccc(C(F)(F)F)c2)n1-c1ccccc1)C(=O)Nc1nccs1 1107053 TXOWUWNEBXEKMR-AWEZNQCLSA-N 489.548 5.453 0 50 JKAA CC(C)Oc1ccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 1827657 DBTGCHOIUAQEOV-SANMLTNESA-N 455.583 6.101 0 50 JKAA O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 2134472 RIMHYZOQPAQEJP-ROUUACIJSA-N 460.188 5.771 0 50 JKAA C[C@@H]1CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(OC(F)(F)F)cc2)S1 2192047 RPUPRGXRQVRBIO-SNVBAGLBSA-N 464.296 6.422 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(Cl)ccc4OC)c3n2)cc1 2770287 XMWQOTYMOXIYKZ-UHFFFAOYSA-N 458.852 5.257 0 50 JKAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1 2875896 ZQJTYJZLKBRKPC-UHFFFAOYSA-N 491.012 6.677 0 50 JKAA aggregator Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)cc(Cl)c4)cc3N2)cc1 2883725 YAEPHBMHEXSVIS-SJLPKXTDSA-N 469.294 6.411 0 50 JKAA Cn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(F)c1 2890396 NYCGWHVOWNOSOH-UHFFFAOYSA-N 469.369 5.003 0 50 JKAA COc1ccccc1/C=C/CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 11768974 URVUMHBOHMHUNN-SOFGYWHQSA-N 450.970 5.148 0 50 JKAA CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2 11786644 QMRMFFKGONDDSW-SANMLTNESA-N 497.643 5.079 0 50 JKAA COc1cc(CNc2nc(C)c(-c3ccn(CCCc4cccc(C)n4)n3)s2)cc(OC)c1 12206418 SQKNIHQSGNXKBW-UHFFFAOYSA-N 463.607 5.281 0 50 JKAA CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4cccnc4)nc4ccc(Cl)cc34)CC2)cc1 12380096 YFRHYEJPVGIKNI-UHFFFAOYSA-N 470.960 5.115 0 50 JKAA Cc1ccc(C(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@H]3CCOC3)C2)s1 12450087 CUZYYXPRBZOZLD-FQEVSTJZSA-N 491.634 6.141 0 50 JKAA O=C(c1ccoc1)N1CCC[C@@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 14960553 OAWDAVOESCIJSY-XMMPIXPASA-N 458.602 5.590 0 50 JKAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2cccc(F)c2)C1 14974989 ISMIYYPOQQMWCM-HXUWFJFHSA-N 490.575 5.149 0 50 JKAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)c1ccccc1F 14984628 YHSHFDFEUGYSDO-UHFFFAOYSA-N 486.543 5.757 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C3Cc4ccccc4C3)CC2)c1 14999919 AVWAHZLFEKWVIX-UHFFFAOYSA-N 462.597 5.561 0 50 JKAA CCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCC3)cc1 20562966 FPPJEKKPKNMICM-OBGWFSINSA-N 488.653 6.388 0 50 JKAA CCCN(CC1CC1)C(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1 20995924 IEQZSGYHVAXHJM-UHFFFAOYSA-N 478.658 5.428 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 25578307 ORAFLQAYYOEGGP-QPPBQGQZSA-N 487.770 6.408 0 50 JKAA Clc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2N=CNC2=N3)c1 25784043 GKDJMEHTQRPPDY-PKTZIBPZSA-N 481.770 6.451 0 50 JKAA C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[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]12 31519772 WCGUUGGRBIKTOS-JJRJTKKCSA-N 456.711 7.090 0 50 JKAA biogenic,in-vitro COc1ccc(OC)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1I 75629684 LOUYGKSUFMSHGM-UHFFFAOYSA-N 466.403 7.346 0 50 JKAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 137585047 QELXDQHSKNAKKE-JIMJEQGWSA-N 490.531 5.064 0 50 JKAA CCOC(=O)CN1[C@@H](c2cccc(F)c2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 170618383 FLQVAQMVZKJFJC-RPWUZVMVSA-N 469.354 5.667 0 50 JKAA CCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 245310323 IEDYHFDKIHVILF-TWJOJJKGSA-N 456.542 5.307 0 50 JKAA CC(C)Cc1nc2ccc(NC(=O)[C@@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc2[nH]1 409414845 PRBBQMADSYNYBO-HSZRJFAPSA-N 489.620 5.328 0 50 JKAA COc1ccc(Br)cc1-c1nc(C(=O)N=[S@](C)(=O)c2ccccc2C)cs1 1875354674 LCLWNRSAQYBXMJ-HHHXNRCGSA-N 465.394 5.187 0 50 JKAA NC[C@H](CC(=O)Nc1ccc2cnn(CCCC(F)(F)F)c2c1)c1ccc(Br)s1 2325861513 SBBHTPRLNSEQTO-ZDUSSCGKSA-N 489.361 5.274 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)[C@H]1CCCC[C@H]1C 2325862238 NRVFXMAJRZDXBI-RNHFSVANSA-N 453.590 5.486 0 50 JKAA O=C(Oc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1 879738 JPFARLSOTYCWIY-UHFFFAOYSA-N 491.952 5.595 0 50 JKAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)c(Cl)c1 1112115 UWSUAFAWMJAYAW-LIKPIUCQSA-N 464.746 5.499 0 50 JKAA CCc1cccc(CC)c1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 1118332 MOLJKPKETINAOY-UHFFFAOYSA-N 471.022 5.683 0 50 JKAA CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccccc1C 1130990 LURRZWMKUIIUQW-UHFFFAOYSA-N 459.413 5.384 0 50 JKAA O=C(Nc1c(C(=O)Nc2ccc(Br)cc2)cnn1-c1ccccc1)c1ccccc1 1188362 DCVNNCHKYZSCGB-UHFFFAOYSA-N 461.319 5.139 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 1214027 LENWTYRXHUUREC-IAGOWNOFSA-N 455.267 6.103 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H](CC)OC(=O)c2cc(C)nc3ccccc23)sc2c1CCCC2 2784988 FRTPQKTXVPHYJN-FQEVSTJZSA-N 480.586 5.234 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1Cl 2936928 LQRCAZRFSAUZQJ-UHFFFAOYSA-N 461.732 7.024 0 50 JKAA Brc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 2977616 DBKWADCNALHSAW-OAQYLSRUSA-N 477.387 6.097 0 50 JKAA O=C(O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OCC1c2ccccc2-c2ccccc21 4242027 FKTSFHXFCVESHF-OAHLLOKOSA-N 455.432 5.028 0 50 JKAA in-vitro Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 8426735 OSHDLPNREINMOV-UNMCSNQZSA-N 474.185 6.998 0 50 JKAA O=C1C(Br)=C(Br)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 8698458 FGDKRGOBBHAODC-UHFFFAOYSA-N 497.186 5.349 0 50 JKAA in-vitro Cc1ccccc1-c1cccc(CN2CCC(n3nccc3NC(=O)c3cccnc3)CC2)c1 11715985 SHQXXYUJUZIXLA-UHFFFAOYSA-N 451.574 5.343 0 50 JKAA COc1cc(CN(C[C@@H]2CCCO2)C(=O)CC2CCCC2)ccc1OC1Cc2ccccc2C1 11909704 JBGYDROCKMEYKM-VWLOTQADSA-N 463.618 5.329 0 50 JKAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4ccsc4)CC3)ccc2o1 11910218 BRBBSNCBNIEPTJ-UHFFFAOYSA-N 462.571 5.239 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc3nccnc23)CC1 11982981 KCEMGULIHRKBFC-MHZLTWQESA-N 486.591 5.266 0 50 JKAA CCc1ccc(CNc2cnc3c(c2)c(NC(=O)Cc2ccccc2)c(C(=O)OC)n3CC(C)C)o1 14538472 GHYLSSOTQSKLJK-UHFFFAOYSA-N 488.588 5.428 0 50 JKAA O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 16392334 YLWLBYKLELVCMR-UHFFFAOYSA-N 470.960 5.829 0 50 JKAA O[C@H](CN1CCN(Cc2ccccc2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 19720756 DDJRRLCZCHXFJP-JOCHJYFZSA-N 468.428 5.280 0 50 JKAA Clc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)c(Cl)c1 19880951 XLCPZOFJOIXYQS-UNMCSNQZSA-N 464.179 7.543 0 50 JKAA COc1cc2c(-c3ccc(C)cc3)nc3c(c(-c4ccccc4)nn3-c3ccccc3)c2cc1OC 22077405 WWRWMYPNQNUPGF-UHFFFAOYSA-N 471.560 7.233 0 50 JKAA O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCN(c2ccccn2)CC1 22130511 CKMLKALQYUKDEL-UHFFFAOYSA-N 486.579 5.713 0 50 JKAA CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)cc1 100115799 QNVZLSMIJKCGEJ-JOCHJYFZSA-N 489.984 5.773 0 50 JKAA O=C(COc1ncnc2sccc12)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 229636021 XGUUHNZTZAENOS-GCMVYWFXSA-N 460.515 5.079 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc3noc(-c4ccc(Cl)cc4)c3c2)cc1 245242017 WWVMFGOZXLSJFS-FIBWVYCGSA-N 491.978 7.699 0 50 JKAA O=C(Nc1cccc(Oc2cnccn2)c1)[C@@H]1CCC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1 302932077 DLHAURSSYDXGKT-LEAFIULHSA-N 478.552 5.388 0 50 JKAA Cc1c(C(=O)N[C@H](c2nc(-c3ccccc3)no2)C(C)C)oc2ccc(Br)cc12 1857800982 WSOJCTREESKHJP-SFHVURJKSA-N 454.324 5.681 0 50 JKAA O=C(c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCC[C@@H]1CCC1CCCCC1 1875343613 OTBFBPZZNNPELB-XMMPIXPASA-N 486.703 5.460 0 50 JKAA CC(=O)Nc1cccc(-n2nc(C3CCCCCC3)nc2[C@H]2CN(Cc3ccccc3)C[C@@H]2C)c1 1875348709 ZRGZZMSYRXTCSR-IDISGSTGSA-N 471.649 5.899 0 50 JKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 1068053 KRDUSXWHECTBOC-UHFFFAOYSA-N 480.430 5.151 0 50 JKAA Cn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)c(Cl)c1 1127662 ZGLOSOCIDVEPEW-UHFFFAOYSA-N 462.189 5.827 0 50 JKAA CCc1cccc(CC)c1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 1128565 TXIJEYYZTXEZSB-UHFFFAOYSA-N 450.604 5.338 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc4ccccc34)s2)cc1Cl 1139299 ZUZLNVRNWIUDPX-UHFFFAOYSA-N 468.991 5.636 0 50 JKAA Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 1151106 SCMXHPOCMWHGCQ-UHFFFAOYSA-N 463.386 5.131 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(CCC(=O)c2ccccc2)s1 1153251 IKLZOOBOIGUDHA-GFCCVEGCSA-N 450.347 5.066 0 50 JKAA O=C(CSc1nnc(SCC(=O)c2ccc(F)cc2)n1-c1ccccc1)c1ccc(F)cc1 1181959 NFRHJZHSYGXCAL-UHFFFAOYSA-N 481.549 5.496 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)O[C@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl 2172395 XZDDFRYEWLVHMS-CYBMUJFWSA-N 479.134 7.396 0 50 JKAA COc1ccc(-n2sc3c(c2=S)-c2cc(C)ccc2N(C(=O)Cc2ccccc2)C3(C)C)cc1 2181939 GKOCIJMHZRKWNV-UHFFFAOYSA-N 486.662 7.077 0 50 JKAA Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1cc(Cl)ccc1O[C@H]2c1ccc(Cl)cc1 2250966 PFKFTMMGLLXYOR-GOTSBHOMSA-N 465.315 5.937 0 50 JKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1I 2322744 CBJMIORGLZLJOP-IERDGZPVSA-N 468.338 5.883 0 50 JKAA COc1ccc2c(c1)C1=C([C@@H](c3ccc(Cl)cc3)O2)[C@@H](c2ccc(F)cc2)N2NC=NC2=N1 2542244 NBAYWSXBWUEQIL-DNQXCXABSA-N 460.896 5.292 0 50 JKAA CCCCOC(=O)c1ccc(NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)cc1 2735329 CZHMPACNTQWHNC-UHFFFAOYSA-N 453.542 6.057 0 50 JKAA CCOc1cccc2cc(C(=O)Nc3sc([C@@H](C)c4ccccc4)cc3C(=O)OC)c(=O)oc12 2749292 USRHLJSWUYMHNO-HNNXBMFYSA-N 477.538 5.444 0 50 JKAA O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)Nc1c(Cl)cccc1Cl 2793285 QNZJZYYAPGTPGC-UHFFFAOYSA-N 456.301 5.783 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(C)cc2)cc1 2812745 KZLVGTJWSUBBRO-UHFFFAOYSA-N 476.957 5.020 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)OC)cc1)Nc1ccc(Br)cc1-2 2823566 GFVQVOSZYHXLLV-GOSISDBHSA-N 487.379 5.093 0 50 JKAA O=C(NC(=S)Nc1ccc(I)cc1Cl)c1cc(Cl)ccc1Cl 2827059 WJDDFOSQTGBDMY-UHFFFAOYSA-N 485.561 5.378 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)cc1 2837162 XASOHOZYCGBXCX-UHFFFAOYSA-N 482.968 5.856 0 50 JKAA CCOC(=O)c1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(SC)cc2)cc1 2871505 CVONQMCPGFTMQD-QHCPKHFHSA-N 471.534 5.441 0 50 JKAA COc1ccc(CCNC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1OC 6459080 TUTCDXFWBFNIKR-LJQANCHMSA-N 487.625 5.600 0 50 JKAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)c4cccc(C)c4)c(C)o3)c2)cc1 11881768 UGUVYJRNQNZNMR-UHFFFAOYSA-N 469.541 5.214 0 50 JKAA CC(C)Cn1c(CNC(=O)Cc2csc(-c3ccccc3)n2)nnc1SCc1ccccc1F 12036596 QHAMQFZSVZGKJD-UHFFFAOYSA-N 495.649 5.348 0 50 JKAA CC(C)(C)[C@@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1C1(Nc2ccccc2)CCCC1 12381214 FEIUMJNDDNOAMJ-FYEXEBAFSA-N 470.448 7.162 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@H](C)CCc3ccccc3)cnc2n1CC(C)C 14536483 WGMAEDSRJFQLLI-LJQANCHMSA-N 488.588 5.757 0 50 JKAA CCOc1ccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2Cl)cc1 15775585 UNNHKBHTSAVTDO-JCMHNJIXSA-N 499.792 5.911 0 50 JKAA CC(C)CCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18081610 YEEGQAOMHDUUER-LEABRGHYSA-N 465.549 5.286 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1c(Cl)cccc1Cl)CC2 19732433 MKWOUJCVYGPWDJ-DEOSSOPVSA-N 462.804 6.812 0 50 JKAA Cc1ccc(Cl)c(OCC(=O)Nc2sc3c(c2C(=O)NC(C)C)CC[C@@H](C(C)(C)C)C3)c1 20357282 SBAFOMKWTOIHAE-MRXNPFEDSA-N 477.070 6.017 0 50 JKAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccc(C)cc4)c4ccc(C)cc4)[C@H]3C2=O)cc1 101024158 NFRWFUDOYNPGBS-SRPPIYJJSA-N 489.571 5.652 0 50 JKAA c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1 114625393 RORPOZIIMCFMFH-UHFFFAOYSA-N 473.619 10.157 0 50 JKAA Cc1cccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(C)cc2C)c1 216179071 LHYXKZRBJCEZOE-DXBVXKBHSA-N 492.044 6.065 0 50 JKAA CCCc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 245247558 VZKAIMHIEHYSMG-KFZSMJGVSA-N 494.566 5.340 0 50 JKAA CCO[C@H]1NC(C)=CC(COC)=C1C1=Nc2ccccc2C(c2ccccc2)(c2ccccc2)N1 334163164 NDNKLRIQFOJJLR-GDLZYMKVSA-N 465.597 5.424 0 50 JKAA O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cc(-c2ccc(F)cc2)on1 1857798801 BDWVUGLFHCWPMG-FQEVSTJZSA-N 459.908 6.177 0 50 JKAA CCn1c(CCc2ccccc2)nnc1COC(=O)c1ccc(Sc2ccccc2C)cc1 1875336147 SYUDVMZJHSJWOS-UHFFFAOYSA-N 457.599 5.900 0 50 JKAA C[C@H](NC(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)CCCC2 2325860649 ONVVGTTUZVYVPO-HJPURHCSSA-N 474.432 5.153 0 50 JKAA COc1ccc(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)cc1COc1ccccc1Cl 651284 JXLKQOBLLGMEGM-UHFFFAOYSA-N 455.341 5.992 0 50 JKAA CCOc1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 676733 SHXHSAKETRBHML-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)cc1S(=O)(=O)Nc1ccccc1 1062750 QPAPYSSTTIDNOL-UHFFFAOYSA-N 479.783 5.464 0 50 JKAA Cc1ccc(-c2c(=O)n(OCc3ccc(Oc4ccccc4)cc3)c3ccccc3[n+]2[O-])cc1 1109285 HHNQEYYVBNGYTR-UHFFFAOYSA-N 450.494 5.031 0 50 JKAA CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3)[C@@H]2c2ccccc2OC)cc1 1123163 WYMOYZUIWFKBDD-GOTSBHOMSA-N 451.906 5.061 0 50 JKAA COc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)c(OC)cc1Cl 1517256 JRABEGYSSXJOTN-UHFFFAOYSA-N 482.871 5.400 0 50 JKAA CCC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)c2C(N)=O)C1 2081393 NYSIAFZJZIPWJI-LJQANCHMSA-N 497.664 6.836 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3n2)c(C)c1 2084328 HGCBNWFXEVFVGF-UHFFFAOYSA-N 455.989 6.134 0 50 JKAA NC1=C(c2nc3ccccc3s2)[C@H](c2ccc(Cl)cc2)c2c(c3ccccc3oc2=O)O1 2200153 ZVDGFQGNGBGUJK-LJQANCHMSA-N 458.926 5.908 0 50 JKAA biogenic COCCCn1c(S)nnc1-c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(C(C)C)cc1)N2 2791980 QXUFOGXSXDGUMD-WMZOPIPTSA-N 480.560 5.251 0 50 JKAA O=C(Nc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1)c1ccc2c(c1)OCO2 2848157 UNDNFTZUUVUQGN-UHFFFAOYSA-N 494.301 5.059 0 50 JKAA O=C(OCc1ccc(C(=O)c2ccccc2)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2868391 DZWBQJFRZIQIIW-UHFFFAOYSA-N 460.489 5.992 0 50 JKAA COc1ccc(OCCCCn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 2938782 KJQNMAPCDOSSIN-UHFFFAOYSA-N 479.374 5.694 0 50 JKAA FC(F)(F)c1cccc(CSc2nnc(SCc3cccc(C(F)(F)F)c3)s2)c1 3000123 VHBUKJNMUZJHSN-UHFFFAOYSA-N 466.497 7.160 0 50 JKAA CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CC(C)C)cc3Cl)CC2)cc1 8444166 GQOUBUFZMPLEGF-UHFFFAOYSA-N 458.002 5.076 0 50 JKAA COC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](c1ccccc1)C2 8456214 UCMUEBSTIHKTOG-FCCHGPORSA-N 463.643 6.352 0 50 JKAA O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccccc2F)N1c1ccc(F)cc1 8868281 MYUMMRPCKUWNMO-FQEVSTJZSA-N 468.253 5.584 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCC)c(Cl)c2)cc1OC 9291153 HXFUIWOKBJDRRX-UHFFFAOYSA-N 463.987 5.003 0 50 JKAA CCOC(=O)c1ccc(-c2ccc([C@@H]3Nc4ccccc4-c4nnc(SCC)nc4O3)o2)cc1 9601838 XEGSDWKUSOOYBR-JOCHJYFZSA-N 474.542 5.590 0 50 JKAA C[C@@H](Oc1ccccc1)C(=O)N1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1 12050376 ONLRYSQAYDKCSV-FQRUVTKNSA-N 494.632 5.277 0 50 JKAA O=C(c1ccc(-c2ccccc2)cc1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 12151847 VPWYMTUERULLRZ-VWLOTQADSA-N 478.592 6.007 0 50 JKAA CSc1ccc(C(=O)N2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)C3CC3)CC2)cc1 12185606 ZOVSVTPUHMTOLA-DEOSSOPVSA-N 472.601 5.019 0 50 JKAA COc1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc(OC)c1 14956590 DVEZDRQBENUWOO-NDEPHWFRSA-N 494.607 5.340 0 50 JKAA CCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2ccc(OC)c(N)c2)c(C(C)(C)CC)c1 19880787 DEYOXGCSSCPJIS-UHFFFAOYSA-N 490.710 5.790 0 50 JKAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@@H]3c3ccccc3F)c2n1 21150782 RJUYKRLIIAXHAN-HXUWFJFHSA-N 466.463 5.459 0 50 JKAA CCOC(=O)c1c(CN2CCN(c3ccccc3C)CC2)n(-c2ccccc2)c2ccc(O)cc12 54959646 QYILPFILVRHENT-UHFFFAOYSA-N 469.585 5.143 0 50 JKAA O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 100445407 AUEIDCNWVWJAST-JIQLLMHVSA-N 498.404 5.441 0 50 JKAA CC[C@@]12C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1C(C)=C(CC[C@H](C)CNC(C)=O)O2 253498146 XDYAORUBBXVCPQ-KNHOFOOASA-N 483.737 6.542 0 50 JKAA COc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OCc6ccccc6)cc5)no4)cc3CO2)cc1 263619678 ZYVPUDAXKFALHQ-AREMUKBSSA-N 480.524 5.459 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 1857524393 CZCROZIJKBXZDP-PIVKJXPISA-N 456.667 6.285 0 50 JKAA O=C(c1ccc(CCC(F)(F)F)cc1)N1CC[C@@H](c2cn(C[C@H]3CCC=CCCC3)nn2)C12CC2 1875337910 IXLXLGWQRPDXPI-GMAHTHKFSA-N 486.582 6.072 0 50 JKAA O=C(Nc1cncc(-c2c[nH]c3nccc-3c2)c1)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1 1875352809 PYUJHANLRMGEDW-UHFFFAOYSA-N 464.916 6.026 0 50 JKAA CC(C)(C)OC(=O)Nc1cccc(CC(=O)N[C@@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c1 1875362177 UOLJWKBPIPVOFT-DEOSSOPVSA-N 487.591 5.586 0 50 JKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ncoc1CCC(F)(F)F 2325825559 VBKYQCLEMCYUDM-LJQANCHMSA-N 485.289 5.931 0 50 JKAA C[C@H]1CCC[C@@H]([C@H](C)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)C1 2325862310 PMQQGHAHVCRUJB-PCCBWWKXSA-N 453.590 5.486 0 50 JKAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12 999708 XGXPHNJCYYFOGI-UHFFFAOYSA-N 456.498 5.266 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2Cl)c(C)c1 1062822 UFJVLBDMYCBJLH-UHFFFAOYSA-N 497.060 5.853 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nc3ccccc3c2=O)cc1 1132269 MKBAYIVOZBOAGQ-UHFFFAOYSA-N 495.988 5.177 0 50 JKAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NC1CCCCCC1 1138418 BYIHEFXXKHZQDH-UHFFFAOYSA-N 455.407 5.028 0 50 JKAA COc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3n2)cc1 1200635 DISSFDOBGICAQC-UHFFFAOYSA-N 457.961 5.526 0 50 JKAA O=C(CCNC(=O)OCc1ccccc1)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 1776165 XQBOKSNUGZKMEL-UHFFFAOYSA-N 477.900 5.335 0 50 JKAA Fc1ccccc1CSc1nnc2c(n1)O[C@H](c1ccccc1Cl)Nc1ccccc1-2 2087241 MYKOSZGUPNPVRL-OAQYLSRUSA-N 450.926 6.127 0 50 JKAA CSc1nc(SCC(=O)N(c2ccccc2)c2ccccc2)c2c3c(sc2n1)CCC3 2218827 OYANJIDKBRJNDB-UHFFFAOYSA-N 463.653 6.359 0 50 JKAA CC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cccc4cccnc34)cc12 2685545 BABGNDDEQYDFSS-UHFFFAOYSA-N 490.581 5.794 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CC[C@@H](C)C2 2736354 KXVYJOHRZCKZQD-GOSISDBHSA-N 484.621 6.907 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)c3ccccc3n2)c(OC)c1 2737473 PEEOYYNSQVEVKB-UHFFFAOYSA-N 474.385 5.867 0 50 JKAA CCCCCCc1cc2cc(-c3nc4ccccc4[nH]3)/c(=N/c3ccccc3OC)oc2cc1O 2759178 LDILFHKNGKGGFC-OVXWJCGASA-N 467.569 7.046 0 50 JKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1-n1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3 2786464 AITXTYSQJPZZSI-UHFFFAOYSA-N 454.596 5.379 0 50 JKAA CCOc1cccc(-c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)c1 2867598 PFMXSTNVJMDKQX-UHFFFAOYSA-N 456.542 5.290 0 50 JKAA CC[C@@H](c1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O 2874754 IZSPZQQPILVGQT-NRFANRHFSA-N 477.442 5.152 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1cccc(F)c1 2982431 SRFQIDHJNPAFIZ-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA C[C@H](NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1)c1ccccc1 2998069 VNHKIGPWVAVYQU-AWEZNQCLSA-N 466.390 5.358 0 50 JKAA CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)ccc1OC 3000403 ZZWBBJIARVXLTF-XMMPIXPASA-N 472.570 5.741 0 50 JKAA CCOc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)c4ccccc4)sc3n2)cc1 6090166 RJZROFOVNUTORL-UHFFFAOYSA-N 450.563 6.842 0 50 JKAA CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 6601767 KOKLDQWAHPLXKJ-UGKGYDQZSA-N 455.377 6.152 0 50 JKAA N=C1S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N1c1ccc(OC(F)(F)F)cc1 8867279 JOJPIZMCTRHCME-ZQIGDAIESA-N 488.462 6.359 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCC(C)CC2)cc1 9669022 YDOIVXIVUQMADP-UHFFFAOYSA-N 452.407 5.365 0 50 JKAA Cc1cc(C(=O)Nc2cccc(-c3nc(CNC(=O)[C@H](C)c4ccccc4)c(C)o3)c2)c(C)o1 11784314 MIWWKFOYVXRYRG-QGZVFWFLSA-N 457.530 5.532 0 50 JKAA COc1cccc(C[C@H](C2CCN(Cc3c(F)ccc(F)c3F)CC2)N(C)C(=O)c2ccccn2)c1 12035719 LBANYIZMAHEGDG-AREMUKBSSA-N 497.561 5.103 0 50 JKAA COc1ccc(CN2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)c(Cl)c1OC 14986928 AJUBIPMDWXZTQX-QFIPXVFZSA-N 453.966 5.028 0 50 JKAA Fc1ccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)cc1F 14996539 LDAGUYJICRECJB-JOCHJYFZSA-N 484.616 5.255 0 50 JKAA CCOC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OCC)C1c1cccc(OC)c1OC(C)C 16447601 KNOVQTVSKAGDCQ-UHFFFAOYSA-N 485.602 5.037 0 50 JKAA COC(=O)c1c(NC(=O)c2nc(SCc3ccccc3)ncc2Cl)sc2c1CCC2 16447864 DUHSZXWHRFFOCJ-UHFFFAOYSA-N 459.980 5.011 0 50 JKAA O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cc(-c2cccc(Cl)c2)nc2ccccc12 20533867 XVANUNCGMWVCPJ-UHFFFAOYSA-N 459.279 7.062 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccs2)cc1OC 25579223 PVAVBQFUYHIDFC-VGOFRKELSA-N 461.370 6.314 0 50 JKAA Cc1c(C(=O)NCc2cccnc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 98052567 PJEIKJFNEFJFLA-UHFFFAOYSA-N 471.775 6.133 0 50 JKAA in-vitro CCC1(CC)CC(CC)(CC)c2c1cc1c(c2Br)C(CC)(CC)CC1(CC)CC 169422114 SNWPVKQFJCNSIU-UHFFFAOYSA-N 461.572 9.488 0 50 JKAA CC(C)(C)OC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)N(COCC[Si](C)(C)C)c2ncccc21 169983362 UFRJXAASIIJVBI-SANMLTNESA-N 481.669 5.124 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(Cl)cc2Cl)cc1 239377942 OEPQYMWTPCCXSO-GMAHTHKFSA-N 494.205 7.551 0 50 JKAA C[C@@H]1CCCCN1C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 244794559 QOWDZCORUJVAOD-MDZLAQPJSA-N 477.350 5.382 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1cccc(O)c1)CC(=O)O3 254880311 YMBWRXAYJBJLRR-KKSFZXQISA-N 464.514 5.021 0 50 JKAA biogenic CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]14C=C[C@H]3[C@@H]3C=C(CCCCCCCCC1)[C@H]34)C2 257357375 NSWGHRXEZCJVSG-DPMIIFTQSA-N 463.666 5.716 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc(C)s3)CC2)N(C)Cc2ccccn2)c1 299759939 PPCHCCZUNVQMEU-RUZDIDTESA-N 463.647 5.056 0 50 JKAA CC(C)[C@@H](NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1)c1nc(-c2ccccc2)no1 334162079 JCQSUIMWMMFAAL-HSZRJFAPSA-N 461.949 6.096 0 50 JKAA CC(C)(C)[C@@H]1CCc2nc(O)c(-c3noc(CCc4cccc(OC5CCCC5)c4)n3)cc2C1 1875343831 WARILKWGZQDQER-HXUWFJFHSA-N 461.606 6.095 0 50 JKAA O=C(COc1ccccc1-c1ccccc1)NS(=O)(=O)c1csc(-c2ccc(Cl)cc2)n1 2325866415 KCXFZTKMXDGPOE-UHFFFAOYSA-N 484.986 5.014 0 50 JKAA O=C(Nc1cccc(NC(=O)N[C@H]2CC[C@H](c3nc[nH]n3)CC2)c1)Nc1cccc(C(F)(F)F)c1 2325878680 YGWDSOVIJYIESY-KOMQPUFPSA-N 487.486 5.315 0 50 JKAA O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2cc(Cl)ccc2Cl)o1 651473 JHIGVPALZBYHED-UHFFFAOYSA-N 460.292 5.802 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccccc2)cc1OC 976604 PQTANHFRPHUFBS-UHFFFAOYSA-N 474.586 5.299 0 50 JKAA CCOc1ccc(-c2cc(C)n3nc(C(=O)Nc4cc(OC)c(Cl)cc4OC)cc3n2)cc1 994301 XZXZGNXZJZFCGC-UHFFFAOYSA-N 466.925 5.026 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(C(F)(F)F)c1)c1ccc(F)cc1 1058202 NHTPLWQYNMVFKD-UHFFFAOYSA-N 458.440 5.462 0 50 JKAA CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3ccccc3Br)cc2oc1=O 2388112 FMZOVHKVJDNBCH-UHFFFAOYSA-N 479.754 5.592 0 50 JKAA CCOC(=O)c1c(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2667192 ZRQBFUPGNQWFPD-FQEVSTJZSA-N 489.852 5.271 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(-c4nnc(S)n4Cc4ccccc4)c3N2)cc1 2791913 PKQHFXILMWIONI-RBUKOAKNSA-N 486.523 5.148 0 50 JKAA O=C(Nc1ccc(NC(=O)c2cccc3ccccc23)c(Cl)c1)c1cccc2ccccc12 2820043 WBWJBRYEXMROJC-UHFFFAOYSA-N 450.925 7.151 0 50 JKAA Cc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)s2)c1 2835218 HOCOMABXPVXZMW-UHFFFAOYSA-N 474.567 5.729 0 50 JKAA CCCN(CCC)C(=O)c1cc2c(n(-c3ccc(Cl)c(Cl)c3)c1=O)CC(C)(C)CC2=O 2841113 ZSIPQUAAUXWPME-UHFFFAOYSA-N 463.405 5.562 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(C(C)(C)C)cc1)N(Cc1ccc2c(c1)OCO2)C3=O 2860815 FOGSZSUAUGYVBQ-HHHXNRCGSA-N 495.575 6.181 0 50 JKAA Brc1cccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c1 2878378 OHRUKEWDUQEAHG-NRFANRHFSA-N 477.387 6.097 0 50 JKAA Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 8438493 FGXLEECGXSDIMM-UHFFFAOYSA-N 458.370 7.135 0 50 JKAA Cc1c(Cl)cccc1NC(=S)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl 13329401 XTBBOVJNSGMHPZ-UHFFFAOYSA-N 460.217 6.662 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@H](C)CC(F)(F)F)cnc2n1CC(C)C 14744822 CZEMWGDAYPQFOJ-CYBMUJFWSA-N 466.460 5.077 0 50 JKAA O=C(Nc1ccccc1Sc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 16400676 UYSFLHCACBODST-UHFFFAOYSA-N 460.580 5.891 0 50 JKAA Cc1sc(NC(=O)CC2(CC(=O)O)CCCC2)c(C(N)=O)c1-c1ccc(Cl)cc1Cl 20293983 HMCQKKLPTYTFKL-UHFFFAOYSA-N 469.390 5.493 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 33831833 MDZKJHQSJHYOHJ-HMLFFTNJSA-N 472.710 6.204 0 50 JKAA in-vitro CCOC(=O)c1ccc(-c2ccc(OC(=O)N(C)Cc3cccc(-c4ccncc4)c3)cc2)cc1 139317546 AKIIPHDGVCFVCC-UHFFFAOYSA-N 466.537 6.223 0 50 JKAA in-vitro CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253501140 CKDZWMVGDHGMFR-UQGZVAHQSA-N 456.755 8.740 0 50 JKAA biogenic CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 1772491719 YMEBDYSQHZKCMW-VEAHBTIBSA-N 484.721 7.065 0 50 JKAA CC(C)(C)N1C(=O)C[C@@H](C(=O)O[C@H]2CCc3cc(Cl)ccc32)[C@@H]1c1ccc(Cl)c(F)c1 1875342699 DIAJRHIHKSFPIO-AGHHOFFYSA-N 464.364 6.051 0 50 JKAA CC(C)c1ccccc1[C@H](NC(=O)C[C@H]1C(=O)Nc2cc(Cl)ccc21)c1ccc(Cl)cc1 1875346482 FIVOCHJLEAJPEC-RCZVLFRGSA-N 467.396 6.448 0 50 JKAA CC(C)(C)N(Cc1ccc(F)cc1)C(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2 1875346775 NBRQSJDVWYWLSB-UHFFFAOYSA-N 453.989 6.375 0 50 JKAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)Nc2ccc3ccccc3c2)C(C)C)cc1 846215 LZDCPTYAHAOBNC-HHHXNRCGSA-N 495.579 5.494 0 50 JKAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)C4CCCCC4)c(Cl)c3N2)cc1 867075 OKHKNGGSFSFKTM-IAGOWNOFSA-N 454.924 5.910 0 50 JKAA COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(C)o2)nc2ccc(Br)cc12 1073461 DNZPUDCNPZAFSL-UHFFFAOYSA-N 471.332 5.666 0 50 JKAA CC1=C(C(=O)OC(C)C)C(c2ccc(-c3ccc(Cl)cc3)o2)C(C(=O)OC(C)C)=C(C)N1 1100484 RAMATKGIIGKGKI-UHFFFAOYSA-N 457.954 5.738 0 50 JKAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)n1 1114890 XXMZVLMKQIPWLX-HUUCEWRRSA-N 474.344 5.200 0 50 JKAA COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)c1 1142581 QSQOMZRZFLCAOZ-UHFFFAOYSA-N 480.977 5.336 0 50 JKAA CCc1cc2c(=O)c(-c3ccc(OC)cc3)coc2cc1OCc1cnn(-c2ccccc2)c1 1154700 RTMXNHYSCHPXKZ-UHFFFAOYSA-N 452.510 5.796 0 50 JKAA COc1cccc(NC(=S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)c1 1163679 YYJAPUHFLWGBSO-UHFFFAOYSA-N 464.554 5.571 0 50 JKAA O=C(Nc1ccc(I)cc1Cl)c1ccc(-c2cccc(Cl)c2)o1 1218416 DMPIKZJXXPEGHL-UHFFFAOYSA-N 458.082 6.110 0 50 JKAA O=C(C[C@H](c1ccccc1)[C@H](Cc1ccccc1)C(c1ccccc1)c1ccccc1)c1ccccc1 2173534 YJQROHNXUDPIIV-NOCHOARKSA-N 480.651 8.734 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl 2258598 SFQBZUSKTUDTRI-UHFFFAOYSA-N 490.799 6.077 0 50 JKAA COc1ccc(-c2cc(-c3ccc(OC)cc3OC)n(-c3ccc(Cl)c(Cl)c3)n2)c(OC)c1 2733282 DYFYMKPFQQPVKW-UHFFFAOYSA-N 485.367 6.548 0 50 JKAA O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1c1cccc(C(F)(F)F)c1 2868997 HXALCUYUQYOUFP-FQEVSTJZSA-N 455.819 6.215 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc2ccccc2c1 2881280 DWROCABTSCYDFR-UHFFFAOYSA-N 450.519 5.740 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c(C)c1 2980853 YSZKLSYWKHVILI-UHFFFAOYSA-N 496.938 5.810 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)cc3)nc2c1 2983533 KYEAIEFVMMOJOP-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 2986944 SDIFDWBYWWQCPF-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA Cc1c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cccc1-c1nc2ncccc2o1 8385799 UMKBIBHWSFSZQD-UHFFFAOYSA-N 478.577 5.843 0 50 JKAA O=C(NCc1ccccc1)/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1 8441256 PICLXTCCUKRWGY-JLPGSUDCSA-N 491.374 6.341 0 50 JKAA CC(C)[C@H]1O[C@@H](c2cccc(NS(=O)(=O)c3ccc4oc5ccccc5c4c3)c2)OCC1(C)C 8846631 OOUBYIWGJMJZGH-FTJBHMTQSA-N 479.598 6.483 0 50 JKAA O=C1Nc2ccc(Br)cc2[C@]12Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 11990385 BLKBXNWQCDZQHQ-OFNKIYASSA-N 498.739 5.590 0 50 JKAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(Cl)c(Cl)c1 12419346 JMKTYYHWCGIOSS-UUYOSTAYSA-N 483.376 5.351 0 50 JKAA Cc1ccc(-c2nn(-c3nc(C4CC4)cc(C(F)(F)F)n3)c(-c3ccc(C)cc3)c2Cl)cc1 13643480 HBFYIGFGYXYLNA-UHFFFAOYSA-N 468.910 7.163 0 50 JKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 13785686 SOVHYSAZYYNOLY-RDNMVEQISA-N 475.342 6.253 0 50 JKAA COc1ccc(C(=O)NCc2ccc3ncccc3c2)cc1COc1ccc(Br)cc1 13959632 RMJQJRBHYIASKL-UHFFFAOYSA-N 477.358 5.515 0 50 JKAA COc1ccc(CCN(C(=O)c2cc(Cl)cc(Cl)c2)C2=C[C@H]3CC[C@@H](C2)N3C)cc1OC 15659086 HKTDLPMNCCBFCN-RTWAWAEBSA-N 475.416 5.446 0 50 JKAA CC(C)c1ccc(C(O)(C(=O)NCCOc2ccc(Cl)cc2)c2ccc(C(C)C)cc2)cc1 22782244 WDFNJKZCLIZUSR-UHFFFAOYSA-N 466.021 6.018 0 50 JKAA O=c1/c(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)sc2nc(-c3ccc(Cl)cc3)nn12 25581127 ZFZFCPBXAYIGSO-HYARGMPZSA-N 499.958 5.011 0 50 JKAA O=C(c1ccccc1)[C@@H]1CN(Cc2ccccc2)C[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 140336246 IPWAFJULWVHAIF-BKHFGAQXSA-N 459.589 6.284 0 50 JKAA CN1CCCC[C@@H]1CCOc1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 241961267 UQUPHQTUZODOGA-LPPUWEFUSA-N 469.069 6.392 0 50 JKAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 245310045 GWYMEFLNMYFRLW-UBFVSLLYSA-N 456.542 5.044 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1OC 248121939 XXXAJDAMOLXSEZ-BWKNWUBXSA-N 479.374 6.017 0 50 JKAA O=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253410173 MXHMSSXPBFHUFL-MRXNPFEDSA-N 476.868 5.031 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3C[C@@H](c3ccccc3)[C@H]2C(=O)c2ccccc2)C1 254618257 JWFNKWCLKCAFGV-UYGSHWESSA-N 496.691 7.774 0 50 JKAA CC(=O)O[C@@H]1C(=O)C[C@]2(C)[C@@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C 257350198 VNIAPRSUVBTROP-CNQMVYENSA-N 484.765 7.855 0 50 JKAA CC1(C)CCCN(CCC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]5CCC(=O)[C@@]5(C)CC[C@H]43)C2)C1 1772492023 GIIVITVBAYMKJG-UPGXEQSMSA-N 457.699 6.022 0 50 JKAA CCOc1ccc(NC(=O)[C@H]2C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCC)c(F)c2)cc1 1775965073 AXXDYWIRBHHNSO-RPWUZVMVSA-N 485.559 6.218 0 50 JKAA COc1ccc(C(=O)Nc2sc(NC(=O)[C@H]3C[C@@H]3c3cccs3)nc2-c2ccccc2)cc1 1857799522 IJSUUCMKXUJDDG-OALUTQOASA-N 475.595 5.875 0 50 JKAA C[C@H](NC(=O)CN(C)[C@H](c1ccccc1)c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 2325725408 KLEKQDHLTJZTQP-SMSORMJASA-N 452.573 6.391 0 50 JKAA O=C(Nc1cccc(Cc2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccc3nc[nH]c3c2)c1 2325853073 CHQYDDZFOUFSSP-UHFFFAOYSA-N 486.535 5.535 0 50 JKAA C[C@H](NCc1c[nH]nc1-c1ccc(Cl)cc1)c1ccc(Br)cc1OCCCO 2325860524 KSASSEBJTDNCBC-AWEZNQCLSA-N 464.791 5.105 0 50 JKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1 668731 IMDAGCUQECYILL-UHFFFAOYSA-N 478.508 6.118 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)Nc2ccc(C)cc2C)c1C 710628 RQNLRZMGWCIPNH-UHFFFAOYSA-N 466.559 5.363 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)sc(C(=O)N(CC)CC)c1C 994712 XHDUBCBMBTVWRI-HNNXBMFYSA-N 481.014 5.083 0 50 JKAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(Cl)c3Cl)cc2)cc1 1061467 LSGFDQCPGYFEQV-UHFFFAOYSA-N 465.358 5.079 0 50 JKAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccnc2)n2nc(SCc3ccccc3)nc2N1 1127382 UEYXYVJSCHCUDG-HSZRJFAPSA-N 468.586 5.201 0 50 JKAA O=C(C[C@@H](c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 1801583 VLCDJFVMMKGRFA-NDEPHWFRSA-N 474.553 6.193 0 50 JKAA CCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)Cc2ccc(F)cc2)c2ccccc2)C[C@@H]1C 2054471 JQKDOCCHMQHUMO-IDISGSTGSA-N 458.577 6.458 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccc1F 2271865 ABWACHJNWYYASW-NDEPHWFRSA-N 468.528 6.180 0 50 JKAA Cc1ccccc1OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 2302769 VVWJSCGRQVQOLY-UHFFFAOYSA-N 452.735 6.845 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1)c1ccccc1 2447937 JYMWBMBERYJRFD-UHFFFAOYSA-N 451.349 5.067 0 50 JKAA Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)Nc1cccc(Cl)c1Cl 2851020 WVALPFDFNOAGAJ-UHFFFAOYSA-N 479.236 6.195 0 50 JKAA O=C(NC(=S)Nc1ccc2ccccc2c1)c1cc(I)ccc1Cl 2863864 MMULUADZKRLNLX-UHFFFAOYSA-N 466.731 5.225 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2ccccc2C(F)(F)F)c1C 2940378 QZHWQMKQLGGVFI-UHFFFAOYSA-N 490.503 6.065 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccc(C(C)C)cc2)cc1 2978478 IWZSPYPDTCHZEL-UHFFFAOYSA-N 471.022 5.914 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)C1CCCC1 3051931 CHWZXZGHRMCMSJ-ZDUSSCGKSA-N 497.197 5.648 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3ccccc3)C2)cc1 8920482 UMQSERWXIYFKAW-MUUNZHRXSA-N 490.994 7.315 0 50 JKAA COc1cccc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@H]3CCCO3)CC2)c1 12038522 UPOZOZAFRLTFSN-RUZDIDTESA-N 484.710 5.518 0 50 JKAA COc1ccc(-c2ccc(C(=O)N3CCC[C@@H](c4nc(SC[C@H]5CCCO5)ncc4C)C3)o2)cc1 12150711 BEQYQGNVWGYGJL-IFMALSPDSA-N 493.629 5.345 0 50 JKAA O=C1CC[C@@H]2CN(Cc3cccc4cccnc34)CC[C@@H]2N1CC(c1ccccc1)c1ccccc1 12278894 KPTNGDGDZRTKAI-OFSOJUDTSA-N 475.636 5.880 0 50 JKAA CC[C@@H](NC(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1)c1cccs1 12282022 FFCBEUJDTACGKZ-SMDDNHRTSA-N 491.997 5.262 0 50 JKAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(CCCc1ccccc1)CC2 14889492 MEVWEOLIHXPUFF-IZLXSDGUSA-N 474.670 5.143 0 50 JKAA O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CC12CCN(C(=O)[C@H](c1ccccc1)C1CCCC1)CC2 14969263 YICICLBWLVRXBR-XTEPFMGCSA-N 483.656 5.429 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCCC[C@@H]1c1cccnc1 14992037 WSNTXTHLXWKACR-XNMGPUDCSA-N 459.565 5.300 0 50 JKAA COc1cc2c(cc1NC(=O)COc1ccc(Br)cc1Cl)oc1ccccc12 15857345 CVJPPNSTWZFASY-UHFFFAOYSA-N 460.711 6.028 0 50 JKAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)/C=C/c3cccs3)C2)cc1)Cc1nccs1 55100514 VOAJCTAYMDMIHZ-ZJVMWOEPSA-N 467.660 5.167 0 50 JKAA O=C(COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1)c1ccc(-c2ccccc2)cc1 239434016 YWVHPAZXWVVKIL-QWQRAZBHSA-N 475.544 5.173 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4[C@]3(O)C=C[C@@]2(O)C1 257347948 ZVLCARRIKFQCGO-IFHYGMNRSA-N 472.710 6.067 0 50 JKAA CCN1/C(=C/C2=C/C(=C/c3sc4ccccc4[n+]3CC)CC(C)(C)C2)C=Cc2cc(OC)ccc21 685944321 CXYLTLJCAQTDRZ-UHFFFAOYSA-N 483.701 7.784 0 50 JKAA O=C(N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1)c1cc2cc(Br)ccc2s1 1775970752 CIILEKVBVRRBCM-RHDGDCLCSA-N 483.431 5.608 0 50 JKAA Fc1ccc(-c2nc(CCCc3ccncc3)n(-c3ccc(OC(F)F)cc3)n2)cc1Cl 1875348287 LZKAHLLRDAAMCY-UHFFFAOYSA-N 458.871 5.899 0 50 JKAA Brc1ccc2cc(OCCNCc3ccc(-n4cnc5ccccc54)cc3)ccc2c1 1875351806 JVJGLAQZESDHFI-UHFFFAOYSA-N 472.386 6.110 0 50 JKAA CCOC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)c1ccc2c(c1)OCO2 667788 FQIWHHPNAKSRHB-UHFFFAOYSA-N 474.332 5.335 0 50 JKAA COc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2-c2ccccc2)cc1 671035 VBEHSUPKQWIOAU-UHFFFAOYSA-N 465.962 5.483 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 996017 UOBFSBIYRIQTOR-UHFFFAOYSA-N 495.686 6.083 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1 1068359 JLMDTIDEWPMOKU-UHFFFAOYSA-N 476.330 5.488 0 50 JKAA COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)Nc4ccccc4F)sc3c2)cc1OC 1142442 LRMLVVSJYYACIX-UHFFFAOYSA-N 497.573 5.436 0 50 JKAA COc1ccc(-c2oc3ncn4nc(COc5ccc(C)cc5)nc4c3c2-c2ccc(OC)cc2)cc1 1149568 BENLIYPFHHVZPM-UHFFFAOYSA-N 492.535 6.109 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccc(Cl)cc1 1150673 OTYOVLSUSSADOS-UHFFFAOYSA-N 461.008 5.037 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)cc1 1172976 PNZYJUJFALQTJQ-UHFFFAOYSA-N 495.626 5.075 0 50 JKAA CCOP(=O)(OCC)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2147357 FZXONIUMWXLBES-LBPRGKRZSA-N 457.505 5.686 0 50 JKAA CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)N1c2ccccc2Sc2ccccc21 2189945 TWTXTVAMKIFEPY-FQEVSTJZSA-N 483.622 6.217 0 50 JKAA COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1-c1ccccc1 2437153 XVRAAFCWDATKRO-UHFFFAOYSA-N 485.396 5.981 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2cccs2)nc2ccccc12 2742413 BNKRAYDPUDOBAS-UHFFFAOYSA-N 492.607 5.473 0 50 JKAA COc1cc(/C=C2/N=C(c3cccs3)OC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 2821994 IHEGZGQXYIJYCL-LICLKQGHSA-N 460.338 5.987 0 50 JKAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCc3ccccc3)s2)cc1 2825419 UGUXPCKGEHFTBE-UHFFFAOYSA-N 498.651 5.038 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccccc3-c3ccccc3)c3ccccc3n2)cc1OC 2868160 PBQGXHMCXPXYSB-UHFFFAOYSA-N 460.533 6.838 0 50 JKAA O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3F)c(O)c2)cc1O)c1ccccc1F 2876536 WMOUBCIWPJCKOT-UHFFFAOYSA-N 474.463 5.471 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1OC 2978323 OSCJFHBNNRXNJL-QHCPKHFHSA-N 458.543 5.351 0 50 JKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)c3)nc2c1 2984930 NFOQPSNBVXXUQB-UHFFFAOYSA-N 473.598 6.280 0 50 JKAA O=C(NC[C@H]1CCCN(Cc2cccn2-c2cccnc2)C1)c1ccc(-c2ccccc2)cc1 11665297 LNKRSTSKTHNXGW-HSZRJFAPSA-N 450.586 5.181 0 50 JKAA Cn1c(CCNC(=O)[C@H]2CC23CCN(Cc2ccc4c(c2)Cc2ccccc2-4)CC3)nc2ccccc21 11784457 WMBLKURDGVDWEA-HHHXNRCGSA-N 490.651 5.106 0 50 JKAA Cc1ccccc1CSc1nnc(CN(C)Cc2cc3ccccc3[nH]2)n1C[C@H]1CCCO1 12098489 BJHFZTVZYFMIPZ-HSZRJFAPSA-N 461.635 5.171 0 50 JKAA Cc1nn(C)c(Cl)c1CN1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 12159194 VWEWULIPPGLSEE-QFIPXVFZSA-N 489.060 5.178 0 50 JKAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](c4ccccc4)C3)CCC(=O)N2)c2ccccc12 12513745 ZEYLOROHQAVYCZ-AYWVHJORSA-N 470.613 5.226 0 50 JKAA O=C(c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)N1CCN(Cc2ccccc2)CC1 16478894 ZFOFLKWLVCVGSZ-UHFFFAOYSA-N 467.657 5.099 0 50 JKAA Cc1c(Cl)cccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 20295713 IQZUXFQXRPMQTQ-UHFFFAOYSA-N 472.035 5.599 0 50 JKAA Cc1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)c1 100146122 IARODTSBDSDKLW-MAUFJKMRSA-N 477.986 5.096 0 50 JKAA CC(C)CCn1c(=O)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(O)c2ccccc21 100470855 SHJMHNLRAPRDOL-UHFFFAOYSA-N 491.657 5.930 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1Cl 136632387 XIFURGHXVMAHFD-PWRODBHTSA-N 473.743 5.698 0 50 JKAA CCOc1cccc2cc([C@H]3CC(c4ccc(OC)cc4OC)=NN3C(C)=O)c(Cl)nc12 170618367 MAGFCDQFACUUQM-HXUWFJFHSA-N 453.926 5.002 0 50 JKAA CN(c1ccc(Cl)cc1)[C@@H](C(=O)NCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1 261494995 BSTBGFGSCUSWAV-HXUWFJFHSA-N 468.306 5.901 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3coc4ccccc4c3=O)C2=C1O 409414334 UEXZFGWHFODZEW-HSZRJFAPSA-N 453.498 5.178 0 50 JKAA C[C@H]1CCC[C@@H](C)[C@@H]1n1nc(-c2ccc(N3CCCC3)cn2)nc1-c1ccc(-c2cnn(C)c2)o1 1875349303 SVNZTZWMDBYNPK-XMZFGDCGSA-N 471.609 5.598 0 50 JKAA Cc1ccc(Nc2nc(-c3ccc(Br)cc3)nc(O)c2NC(=O)c2ccccc2)cc1 2050025121 UPHDWTLMDPVWEB-UHFFFAOYSA-N 475.346 5.916 0 50 JKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnc(Cc2ccccc2)s1 2325825113 DYBSLJVRCUZXST-RUZDIDTESA-N 495.431 6.495 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(F)cc1 985540 OGDAITWHIBDGMC-SANMLTNESA-N 458.489 5.773 0 50 JKAA CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)COc1cc(Cl)c(Cl)cc1Cl 1060134 QAKLOEZZSPOGJK-UHFFFAOYSA-N 454.741 5.513 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)c2C(N)=O)C1 1065940 CAIMPRBJWJRQTJ-LLVKDONJSA-N 459.365 5.247 0 50 JKAA CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(Cl)cc3)[C@@H]2c2ccccc2OC)cc1 1123162 WYMOYZUIWFKBDD-XZOQPEGZSA-N 451.906 5.061 0 50 JKAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NC1CCCCCC1 1152637 IBWVZXOCSPYLRI-UHFFFAOYSA-N 455.407 5.028 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1Cl 1155019 OYYBKTMVYUFFQO-UHFFFAOYSA-N 461.736 5.950 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Br)nc3ccccc3c2=O)cc1 1476594 ZTDSOVKTMOBUEA-UHFFFAOYSA-N 480.387 5.187 0 50 JKAA COc1cc(C)ccc1OCCOCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1774743 NFBKKHQHVACLOW-UHFFFAOYSA-N 464.949 5.130 0 50 JKAA O=C(CCc1ccccc1)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1777159 VZCYHGAMBWISER-UHFFFAOYSA-N 472.846 6.670 0 50 JKAA CCCCOC(=O)c1ccc(N[C@@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 2054659 OGJOANPWVUBARG-QHCPKHFHSA-N 493.818 6.335 0 50 JKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(SC)cc2)cc1OC 2402498 NQJQCLQLSZOSDA-UIOOFZCWSA-N 484.581 5.230 0 50 JKAA Nn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(Cl)cc1Cl 2522912 DGKMORDXDNQSPB-UHFFFAOYSA-N 486.384 5.489 0 50 JKAA Clc1ccc(-n2c(COc3cccc4cccnc34)nnc2SCc2ccccc2)cc1 2586483 YTVMPNLZZIIHTQ-UHFFFAOYSA-N 458.974 6.340 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1OC 2818471 DLKAMGGLFAXUGF-UHFFFAOYSA-N 484.405 5.266 0 50 JKAA Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccco3)ccc2Cl)c1 2879784 IMWJYYCEEIPKTQ-UHFFFAOYSA-N 479.023 5.014 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 2908272 XXYIJVVPSAOLPQ-UHFFFAOYSA-N 494.466 5.896 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(OC(C)C)c4)c3)nc2c1 2983753 KFJNXABZYBFNHR-UHFFFAOYSA-N 473.598 6.334 0 50 JKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc(Cl)cc1Cl 2998727 ZDARPXIMCSUCAL-UHFFFAOYSA-N 492.840 7.050 0 50 JKAA CCOC(=O)CNc1ccc(Oc2ccc(Oc3ccc(NCC(=O)OCC)cc3)cc2)cc1 3878802 SVMRMPQDCRZFDY-UHFFFAOYSA-N 464.518 5.221 0 50 JKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2cccc(OC(F)(F)F)c2)o1 8589820 FIWJUVWREUNYBG-UHFFFAOYSA-N 465.387 6.301 0 50 JKAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NC12CC3CC(CC(C3)C1)C2 11966009 HWRLBIRJNJVNDH-UHFFFAOYSA-N 475.658 5.489 0 50 JKAA Cc1cc(C)n(-c2cccc(C(=O)N3CCC(Oc4cccc(CN(C)Cc5ccoc5)c4)CC3)c2)n1 12155181 UZRYCWYUGRTPKF-UHFFFAOYSA-N 498.627 5.398 0 50 JKAA COc1cc(CN(C(=O)[C@H]2CCOC(C)(C)C2)C2CCCC2)cc(OC)c1OCc1cccc(F)c1 12325229 HXIFCVCSUTXLGV-QFIPXVFZSA-N 499.623 5.898 0 50 JKAA Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)c3cc(C(C)C)on3)C4)cccc2n1 14531671 OEGOQUZNUXLVQW-UHFFFAOYSA-N 482.584 5.092 0 50 JKAA Cc1ccc(C(=O)N2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)s1 14960666 DUYBMLNGPFFUBN-IBGZPJMESA-N 492.622 5.536 0 50 JKAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1 14992367 PSOVUJJZPBZYHX-HHHXNRCGSA-N 464.581 5.331 0 50 JKAA CCn1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c(C)n1 15004140 FAKBAMYRESLSFP-XMMPIXPASA-N 468.642 5.008 0 50 JKAA Cc1cccc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc(-c3ccc(Cl)cc3)nc12 20418360 NBZRWQHJUNPFSX-UHFFFAOYSA-N 476.407 6.479 0 50 JKAA CC(C)(C)c1nc(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c([s+]1)CCCC2 25557693 ZDSMWIZYQQCVDY-UHFFFAOYSA-N 450.671 7.983 0 50 JKAA Cc1cc(OC2=CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F 95918221 KAXZGULZKCCOMC-UHFFFAOYSA-N 451.532 6.993 0 50 JKAA CCCCOc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc4ccccc4c3)C2=O)cc1 100577931 PGUSHRFXWVZIBG-HSZRJFAPSA-N 462.571 5.023 0 50 JKAA CCCC[Sn](CCCC)(CCCC)c1cccn1C(=O)OC(C)(C)C 195970973 VGFTUFMCGLLLIB-UHFFFAOYSA-N 456.259 6.327 0 50 JKAA CCCC[C@H](CC)C(=O)OC[C@@H](COC(=O)[C@H](CC)CCCC)OC(=O)[C@@H](CC)CCCC 238808854 DGSZGZSCHSQXFV-KIHHCIJBSA-N 470.691 6.634 0 50 JKAA in-vitro COc1ccc(C2=NO[C@H]([C@](C)(O)CC[C@@H]3[C@](C)(O)CC[C@@H]4C(C)(C)CCC[C@@]34C)C2)cc1 245255205 GCMAYKSXNKXCQZ-KFPXBLCNSA-N 457.655 5.713 0 50 JKAA CCCc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(C)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 245309060 AINFAIUKXTUSAE-HHIOAARCSA-N 490.603 5.510 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347286 CHGXNBNSBAPZDU-YJULKCGFSA-N 482.671 8.502 0 50 JKAA CC(=O)O[C@@H]1/C(=C/c2ccccc2)C[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257349356 NNZUOOHTQOJCFO-MKUADPPLSA-N 464.646 6.586 0 50 JKAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)cc3CO2)cc1 263617476 NYVFLUIQJMBGHF-FQEVSTJZSA-N 456.424 5.289 0 50 JKAA COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2Cc2cc(C)ccc2C)CC1=O 334162780 RMYAKEPIFFBNHX-HXUWFJFHSA-N 459.977 5.884 0 50 JKAA COc1ccc(Cn2c(-c3cccc(Br)c3)nnc2N(C)Cc2ccccc2)cc1 1875299922 BGODGRMLPANKBW-UHFFFAOYSA-N 463.379 5.401 0 50 JKAA CC(C)OCCn1nc(-c2ccnc(Oc3ccccc3)c2)nc1-c1coc(Cn2cccn2)c1 1875348679 YVSPYDRPKVFNLW-UHFFFAOYSA-N 470.533 5.062 0 50 JKAA C[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2325850462 ZSLQLSNOBRKQQF-KOSHJBKYSA-N 496.533 5.600 0 50 JKAA COC(=O)c1c(C(C)C)nsc1NC(=O)N[C@H](c1ccc(Br)cc1)C(F)(F)F 2325862524 XDXZTFTZOCTLTC-CYBMUJFWSA-N 480.306 5.241 0 50 JKAA O=C(Nc1n[nH]c2ccc(C(F)(F)F)cc12)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 2325901424 FLJXFTUJFIAYON-UHFFFAOYSA-N 465.353 6.645 0 50 JKAA Cc1cccc2oc(-c3cccc(NC(=O)c4ccccc4I)c3)nc12 677502 TYIUCCCWROTKGB-UHFFFAOYSA-N 454.267 5.660 0 50 JKAA COc1ccc([C@@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 720654 IUEMEGMNHRAWNQ-DHIUTWEWSA-N 457.448 5.567 0 50 JKAA Cc1ccccc1C(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1 848176 SLVVXOMTLCMRRD-UHFFFAOYSA-N 487.401 5.330 0 50 JKAA CCOc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1 950226 WDIKCWWPSATDMJ-UHFFFAOYSA-N 458.436 5.374 0 50 JKAA COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c(F)c1F 1065816 CFKFQJWIBCGPQG-UHFFFAOYSA-N 472.394 5.811 0 50 JKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc1OC 1068364 RXTWSNBLCDSISE-OAHLLOKOSA-N 492.373 5.568 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)c2ccco2)cc1 1109252 FXXHBSUTBGQARQ-UHFFFAOYSA-N 463.537 5.984 0 50 JKAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2)ccc1OCc1ccccc1 1127056 NDFVLGXKYRIEFB-DEOSSOPVSA-N 494.016 5.359 0 50 JKAA CC(C)Cn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 1127607 USYJQLSRYJSXPJ-UHFFFAOYSA-N 463.434 5.757 0 50 JKAA CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccc(Cl)cc1Cl 1146516 FQTYPKMNHKXNOR-DJKKODMXSA-N 496.368 5.180 0 50 JKAA COC(=O)c1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 1159183 XETWIOTYQQXTIC-JOCHJYFZSA-N 456.527 5.121 0 50 JKAA CCOc1cc(C=O)cc(I)c1OC(=O)c1cc(Cl)ccc1Cl 1161831 RNTQQYUVLIVZMY-UHFFFAOYSA-N 465.070 5.028 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2c(C)c(-c3cc(C)ccc3C)nc3ccccc23)CC1 1460363 OESCPYLZHBLWLS-UHFFFAOYSA-N 465.597 5.798 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)sc2c1CCC2 2083575 MKQHPHBLESKRMY-UHFFFAOYSA-N 458.539 5.500 0 50 JKAA COc1ccc(N[C@@H](CC(=O)c2ccccc2)C(=O)O[C@@H](C)C(=O)c2ccc(Cl)cc2)cc1 2818900 NKMGNRLSTRRQMZ-SBUREZEXSA-N 465.933 5.217 0 50 JKAA CCCCNC(=O)c1ccc(CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 2838154 CWQPLKZHQONJQV-UHFFFAOYSA-N 471.022 5.574 0 50 JKAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1SC)S(=O)(=O)c1ccc(C)cc1 2856255 UXSQRZVVIVJJEU-UHFFFAOYSA-N 491.034 5.213 0 50 JKAA O=C(CCCCC(=O)Oc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1 2885494 JNVBSYCSFLEQOZ-UHFFFAOYSA-N 450.534 7.092 0 50 JKAA CCCCCCN(CCCCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cc(C)cc12 5946147 REJJTMLSIWBWAU-SSEXGKCCSA-N 495.151 8.668 0 50 JKAA COC(=O)c1ccccc1NC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1OC 8583723 WPWFRHLEBVHRGR-UHFFFAOYSA-N 489.553 5.213 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc(F)cc3)CC2)N(C)C(=O)c2ccsc2)c1 11967698 UNLTZVFQYXQWGN-VWLOTQADSA-N 480.605 5.132 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2cccc3ncccc23)CC1 12122482 YHGHACBJMIJUEI-HHHXNRCGSA-N 488.031 6.077 0 50 JKAA O=C(/C=C/c1cccc(F)c1)N1CCC(n2c([C@@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 12218480 NANDELPWJUYTIE-CJHOVAGGSA-N 487.497 5.923 0 50 JKAA COc1cccc(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1OC 14883395 MLALZSAYWTUIIJ-DEOSSOPVSA-N 497.035 5.546 0 50 JKAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1csc(-c2cccs2)n1 15067381 REYVNUWKBZDOAK-QFIPXVFZSA-N 461.612 5.124 0 50 JKAA Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCCO4)c2)OCCN(Cc2cn(C)nc2C)C3)s1 15072549 XOFWUWBNBALROH-QHCPKHFHSA-N 467.635 5.108 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 15227312 PVEXFACEIKLHFN-LSYYVWMOSA-N 468.940 6.254 0 50 JKAA CC(C)CCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1csc(Cc2ccccc2)n1)C3 19742722 HXZNQJAEIUGIIH-IBGZPJMESA-N 478.687 5.199 0 50 JKAA Cc1cccc(C)c1-n1nnnc1[C@H](c1ccccc1Cl)N(Cc1ccccc1)Cc1ccccc1 19770496 DJOKHPTVWCBYMM-LJAQVGFWSA-N 494.042 6.724 0 50 JKAA Cc1ccc(C(C)C)c(OCCO[C@H]2OCCO[C@@H]2OCCOc2cc(C(C)C)ccc2C)c1 22340183 HBXZXLNOLXRULS-NSOVKSMOSA-N 472.622 5.740 0 50 JKAA CC(C)C(=O)c1cn(C[C@@H](O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12 49110374 BOEJDYFVYZETDG-HXUWFJFHSA-N 473.525 5.410 0 50 JKAA in-vitro Cc1ccc(S(=O)(=O)N[C@@H](c2c(C)cc(C)cc2C)[C@@H](N)c2c(C)cc(C)cc2C)cc1 71773558 XAXZXGHDWDUHFH-SVBPBHIXSA-N 450.648 5.565 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2Br)cc1 100702614 LNTYJFWUPWRGTO-GMAHTHKFSA-N 453.767 6.653 0 50 JKAA O=C(Cn1cnc2ccc(Cl)cc2c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 229422962 HKTWDSAKXFVENU-KVRJFUAUSA-N 488.931 5.059 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=CC[C@@]2(O)C1 257355655 BXBNGJWUBFCBEZ-UQMDWXLASA-N 456.711 7.096 0 50 JKAA CC(=O)O[C@@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@H]([C@H](C)CCC=C(C)C)CC[C@@]2(C)[C@H]4CC[C@H]3C1(C)C 257357743 PQNTWKDHNSWVPU-QTAVBODLSA-N 468.766 8.740 0 50 JKAA Cc1ccc(C)c(NC(=O)[C@H]2C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)c1 1775974979 AKTOJYNEIUTHGP-NSOVKSMOSA-N 493.651 7.323 0 50 JKAA CC(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCOCC2)cc1 1775976604 SCXMHCZFTDSVLC-MHZLTWQESA-N 469.585 5.422 0 50 JKAA COc1ccc(-c2oc3cc(O)c4c(=O)c(-c5ccccc5OC)coc4c3c2CC(=O)O)cc1 1848442662 DTMXFLKMLDBQPJ-UHFFFAOYSA-N 472.449 5.223 0 50 JKAA O=C(N[C@@H](CC(=O)N1CCSC[C@H]1c1ccc(Cl)cc1)c1ccccc1)c1ccccc1Cl 1875347246 SBPPJVRMAXRPEE-ZEQRLZLVSA-N 499.463 6.171 0 50 JKAA CSCCNC(=O)[C@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)C1CCCCC1 2325827152 XALQBUZRQYPRRT-MHZLTWQESA-N 499.765 5.354 0 50 JKAA COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(C)c(OC)c3C)CCC(=O)N2c2ccc(C)cc2)cc1 2325873297 CBRKPWYEXXIPAB-SQHAQQRYSA-N 472.585 5.752 0 50 JKAA C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1ccnc2cc(Cl)ccc12)c1ccccc1 2325875188 JJMNHPNUMQVHOU-KRWDZBQOSA-N 487.943 5.175 0 50 JKAA COc1ccc2oc(=O)c(C(=O)Nc3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)cc2c1 719206 LCDWIVCJWMJHAC-UHFFFAOYSA-N 482.414 5.325 0 50 JKAA COc1ccc(C(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c2C(C)C)cc1 719274 ZMVLZVNCSLJUPH-UHFFFAOYSA-N 473.978 5.571 0 50 JKAA O[C@@H](CN1CCCCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 820891 VSRSHNKHEIZDAQ-INIZCTEOSA-N 466.217 5.166 0 50 JKAA CC(=O)N1c2ccc(C)cc2[C@]2(c3ccccc3)N(C(C)=O)c3ccc(C)cc3[C@]12c1ccccc1 1234938 VTVRVLXGDMBGTQ-ACHIHNKUSA-N 472.588 6.224 0 50 JKAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c3occ(-c4ccc(-c5ccccc5)cc4)c3cc12 2126361 OWJVVLXKNUEZOB-UHFFFAOYSA-N 456.541 8.081 0 50 JKAA biogenic COC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc(C(=O)Nc2ccccc2OC)c1C 2768728 AKNNNVBPDOUBGX-UHFFFAOYSA-N 464.952 5.071 0 50 JKAA CCOCCCn1c(S)nnc1-c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(C(C)C)cc1)N2 2791695 TZCFNHGMEUXFFM-PKOBYXMFSA-N 494.587 5.641 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1cccc(Cl)c1Cl 2835199 GGTVKNBTTRSPDR-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA CO[C@@H](C(=O)N(c1nc(-c2ccccc2)c(C)s1)c1cccc(Cl)c1Cl)c1ccccc1 2839657 JFSSUNGNASNKJG-HSZRJFAPSA-N 483.420 7.478 0 50 JKAA O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 2880720 OTLSQCNLIZYFMD-UHFFFAOYSA-N 460.386 5.980 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O 2898672 FYTLSBLRJLROIQ-UHFFFAOYSA-N 497.348 6.169 0 50 JKAA Cc1ccc(CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NC4CCCCC4)C(=O)N23)cc1 2967685 WEZBENFPJUBATD-HSZRJFAPSA-N 474.630 5.116 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3o2)cc1Br 2970875 JGHBJHSPVPTASH-UHFFFAOYSA-N 471.738 6.101 0 50 JKAA c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncnc(NCCCn4ccnc4)c23)cc1 8670778 YQXZBFZHTWSYND-UHFFFAOYSA-N 474.568 6.105 0 50 JKAA CCOc1cc(C(=O)Nc2nc3cc(Cl)c(OC)cc3s2)cc(OCC)c1OCC 10041605 GVRHMGRSHKSDRJ-UHFFFAOYSA-N 450.944 5.407 0 50 JKAA COc1cc(CN(C[C@H]2CCCO2)C(=O)CC2CCCC2)ccc1OC1Cc2ccccc2C1 11909705 JBGYDROCKMEYKM-RUZDIDTESA-N 463.618 5.329 0 50 JKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccc(CSC)o3)C2)cc1Cl 12298992 LMAIKWHMKZDVPY-OAHLLOKOSA-N 450.988 5.076 0 50 JKAA CC(C)(C)OC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 12648675 JDTOWOURWBDELG-QHCPKHFHSA-N 463.599 5.690 0 50 JKAA biogenic,in-vitro CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1OC 12861339 OPXVGMYEUJTDJX-UHFFFAOYSA-N 457.640 5.243 0 50 JKAA CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 13802188 ZXJZOEODZSDMIP-ISKFKSNPSA-N 483.793 6.744 0 50 JKAA CCO[C@H](c1ccccc1)c1ccc2c(c1)CN(Cc1c(C)n(C)n(-c3ccccc3)c1=O)CCO2 14988640 XVEWMQSCKFFBJN-GDLZYMKVSA-N 483.612 5.005 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 20103124 SWPVAIVWYVMYRV-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc(Cl)c(Cl)c4)nc32)cc1 20602859 UDNSCKAZVCXCQQ-UHFFFAOYSA-N 460.311 7.218 0 50 JKAA O=C(OC[C@H](Cc1c(F)c(F)c(F)c(F)c1F)OC(=O)c1ccccc1)c1ccccc1 25559960 OYKKKNCEFRMVFL-HNNXBMFYSA-N 450.359 5.007 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](C1CCCCC1)O2 25576616 GEENFNFPCNHBDI-AOYPEHQESA-N 451.397 7.597 0 50 JKAA CN1CCN(C(=O)c2c(NC(=O)c3ccc(Cl)cc3)sc3c2CC[C@H](C(C)(C)C)C3)CC1 55480112 NFJHAZBTWLLURY-KRWDZBQOSA-N 474.070 5.192 0 50 JKAA C[C@H](CCC(=O)NCc1ccncc1)[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 206183552 NWKYELOPIHPQSE-NEUZUBKWSA-N 482.709 5.105 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4ccc(C(C)(C)C)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 245241961 UWPWSEGRLOQFJA-VPUSJEBWSA-N 461.005 7.279 0 50 JKAA O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCc2sccc2[C@H]1c1cccs1 252444510 PHMQXRAVPWYVOC-LSYYVWMOSA-N 499.661 5.405 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C=C[C@@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1 257348089 BGCCNRJWJYMBBE-ZJWPWNLJSA-N 456.667 6.141 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@@H]3[C@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@H]32)C1 257356221 GXAQRLICWHEFJU-QUJQUEFSSA-N 470.694 6.419 0 50 JKAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CC1 1775970626 ALSXGSIQEOMUTH-IYARVYRRSA-N 461.993 5.168 0 50 JKAA CC(C)Cc1nc(CC2=CCN(C(=O)OC(C)(C)C)CC2)n(-c2cccc(C(F)(F)F)c2)n1 1875348635 XMRSYBKLPXUJGV-UHFFFAOYSA-N 464.532 5.594 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccc(OC)cc2)cc1 625335 BPXLBDKFVOPDAR-UHFFFAOYSA-N 465.962 5.580 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc4c(c3)CCC4)n2)cc1OC 919936 ZZTHNDREUQZMNZ-UHFFFAOYSA-N 489.519 5.399 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1ccccc1C 1122465 BNOZCIRKURNCMC-UHFFFAOYSA-N 459.413 5.384 0 50 JKAA COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc12 1166589 FWKUNTWFWDIMSN-UHFFFAOYSA-N 474.332 5.244 0 50 JKAA CC1=C(C(=O)OCC(=O)c2ccc(C)cc2)[C@H]2C=C(Br)C=C[C@H]2N=C1c1ccc(C)cc1 1170853 REDOHNWJQVKVJV-XZOQPEGZSA-N 490.397 5.682 0 50 JKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(O[C@@H](C)C(=O)OCc3ccccc3)ccc2c1=O 1770209 ONVXEMYPZKQXOT-INIZCTEOSA-N 498.453 5.998 0 50 JKAA CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1 2220097 GGTSPQNYNDJIRI-QGZVFWFLSA-N 459.575 5.033 0 50 JKAA CCOC(=O)c1c(NC(=O)C(C(F)(F)F)C(F)(F)F)sc(CC)c1-c1ccccc1 3618940 JSQMEXIMQDZJCD-UHFFFAOYSA-N 453.404 5.834 0 50 JKAA CCCCCCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1 3959142 NBLMEERNWBJXJO-UHFFFAOYSA-N 464.562 5.219 0 50 JKAA O=C(CSCCCCCCSCC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 4118673 LVCQKLHKFRMJMS-UHFFFAOYSA-N 485.502 6.597 0 50 JKAA COc1ccc2c(c1)c(/C=C/c1nc3ccccc3c(=O)n1-c1ccccc1OC)c(C)n2C 9075952 OXNUNWVMCBBDHU-JQIJEIRASA-N 451.526 5.373 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1 11973692 KOTVTWDLZLTUGN-DEOSSOPVSA-N 485.024 5.776 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1OC 13616460 ASDDNFDAHXBYPB-YKSBVNFPSA-N 455.341 6.253 0 50 JKAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NCc3c(F)cccc3Cl)cnc2n1C 14541493 SMLPQPYYXPZTMT-UHFFFAOYSA-N 494.954 5.336 0 50 JKAA COc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCC(=O)NCc1ccccc1 16382635 PVMHFZTWNQQGEA-GOSISDBHSA-N 483.406 5.004 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2cnc(-c3ccc(OC)cc3)cc12 19800460 NHNOKFRZQBQVNV-UHFFFAOYSA-N 476.532 6.085 0 50 JKAA COc1cc(-c2cc(C(F)(F)F)c3cnn(-c4ccc(F)cc4)c3n2)ccc1OC(F)F 20604738 ANEFSOPFMUVTRM-UHFFFAOYSA-N 453.342 5.855 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1coc3ccc(C)cc3c1=O)CC2 22023266 JLFQXIUMYFKVQF-MHZLTWQESA-N 475.972 5.920 0 50 JKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25577442 IKROOTNAKNALID-LEAFIULHSA-N 452.941 6.554 0 50 JKAA CC1=NN(c2ccc(C)cc2)C(=O)[C@@H]1[C@@H](c1ccccc1Cl)c1c(C)nn(-c2ccc(C)cc2)c1O 100500958 ITLOXLOWQQJSPT-AHKZPQOWSA-N 499.014 6.327 0 50 JKAA Fc1c(F)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1 117202950 YGPRFJKNROPBCC-UHFFFAOYSA-N 494.205 6.952 0 50 JKAA C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 229709306 BSFZEHVOBUVXQL-QWHCGFSZSA-N 486.325 5.262 0 50 JKAA ClC1(Cl)[C@H]2[C@H](c3ccccc3)[C@H]3C(Cl)(Cl)[C@@]3(c3ccccc3)O[C@]21c1ccccc1 239274777 ARIVSUNOHKGQHS-HMUPHWRDSA-N 476.230 7.199 0 50 JKAA COC(=O)CN1[C@H](c2ccc(F)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 245227916 YOXCJLLLSONSRZ-DHIUTWEWSA-N 455.327 5.277 0 50 JKAA FC(F)(F)c1cc(Cl)c2c([C@H]3NCCS3)nc(-c3c(Cl)cccc3Cl)n2c1 263640063 VPCZCJAWJIUEOY-INIZCTEOSA-N 452.716 6.315 0 50 JKAA Cc1ccc(-c2ccc(C(=O)NCc3nc(-c4ccccc4NC(=O)C4CCC4)oc3C)cc2)o1 299767260 JHKBNXQJQCOAOY-UHFFFAOYSA-N 469.541 5.887 0 50 JKAA CC(C)c1ccc([C@H](C)n2nc(-c3ccc(N(C)C)c(F)c3)nc2[C@H]2CCc3nn[nH]c3C2)cc1 1875346949 FIMSUQXMOOIQQT-UWJYYQICSA-N 473.600 5.274 0 50 JKAA CCCN(C(=O)c1cccc(COc2ccccc2C(N)=O)c1)[C@H](C)c1ccccc1Br 1875362571 KRGXMYYRRCCVAA-GOSISDBHSA-N 495.417 5.740 0 50 JKAA Cc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(=O)c2ccc3c(c2)NC(=O)NC3)cc1C 2325823745 COXJREFUAROACQ-UHFFFAOYSA-N 465.557 5.063 0 50 JKAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2cccc(F)c2)cc1 1138518 YSJIMCHZWGVVET-UHFFFAOYSA-N 490.556 5.482 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1 1148052 NJXFCCPGDOTNER-UHFFFAOYSA-N 479.005 5.641 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 1174523 YBFMLLHITIKQJL-UHFFFAOYSA-N 486.593 5.484 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4oc5ccccc5c4C)c3C)nc2c1 1175661 DFZLKQIZSYRKDB-UHFFFAOYSA-N 469.566 6.601 0 50 JKAA C[C@@H](C(=O)OCc1ccccc1Cl)n1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 1777247 BLNMGAWPAOBIKD-ZDUSSCGKSA-N 459.354 5.736 0 50 JKAA CCOC(=O)c1c(C)oc2ccc(OCc3c(OC)ccc4cc(Br)ccc34)cc12 1797692 CKAFSZDGVANRNX-UHFFFAOYSA-N 469.331 6.421 0 50 JKAA biogenic CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1 2221174 ZNMVQQYALHZLNR-HNNXBMFYSA-N 494.016 6.761 0 50 JKAA COC(=O)c1c(-c2cccs2)csc1NC(=O)[C@]1(C)CC1(Br)Br 2767223 WCLNBQMBJHJIPS-AWEZNQCLSA-N 479.215 5.098 0 50 JKAA CCCc1sc(N(C(=O)CCc2ccccc2)c2ccc(OC)c(OC)c2)nc1-c1ccccc1 2838972 QFZZNRSGCUCVFI-UHFFFAOYSA-N 486.637 7.077 0 50 JKAA CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 2846858 VARKXTKXNVTNOU-UHFFFAOYSA-N 494.620 6.565 0 50 JKAA Cc1cccc(C(=O)Nc2ccc3oc(-c4ccc(I)cc4)nc3c2)c1 2942277 BVVYOZBRSWZREU-UHFFFAOYSA-N 454.267 5.660 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1 2984019 JNHCYLZNDXSIIF-UHFFFAOYSA-N 461.587 5.553 0 50 JKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3cc(Br)ccc3O)C2)c(=O)o1 12656812 DIKZVSNKAWTORI-IBGZPJMESA-N 458.333 5.480 0 50 JKAA biogenic COc1ccc(C(=O)Nc2nc3ccccc3n2C)cc1COc1ccccc1Br 13640463 XTBCEVAYMYVSBA-UHFFFAOYSA-N 466.335 5.176 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccccc3F)cnc2n1CC(C)C 14537195 GYTCWHSOJJJIMD-UHFFFAOYSA-N 488.563 5.411 0 50 JKAA CC[C@H](C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cccc5ncccc45)cc3c2)CC1 14984406 MNCZGMPRTHSORY-NRFANRHFSA-N 485.628 5.583 0 50 JKAA COc1ccc(OC)c2nc(-c3ccc(C)cc3)c(CN(CCN(C)C)C(=O)c3ccoc3)cc12 14993425 BDHQHNYPPCPTNE-UHFFFAOYSA-N 473.573 5.024 0 50 JKAA Cc1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C(=O)NCc2cccnc2)c1C 16392224 JGENYBQOEARQMW-UHFFFAOYSA-N 492.604 6.157 0 50 JKAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(C/C=C/c2ccccc2)CC1 16392486 JXMIKTYPGBWRGI-VMPITWQZSA-N 468.988 5.421 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)sc(C)c1C 20343208 IYOXNRFNKJYWQT-UHFFFAOYSA-N 450.947 6.272 0 50 JKAA Fc1ccccc1[C@@H]1C2=C(N=C3NC=NN31)c1cc(Cl)ccc1O[C@H]2c1cccc(Cl)c1 25783989 OWSFVLHOUDHDMA-PKTZIBPZSA-N 465.315 5.937 0 50 JKAA CC[C@]1(C(=O)c2ccc(Br)cc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)OC 100130012 ZXPTXUOWQDMNMS-ZPZUNKDASA-N 479.326 5.057 0 50 JKAA Oc1nc2cc(Cl)ccc2c(-c2ccccc2)c1-c1cc(-c2ccccc2)c2ccc(Cl)cc2n1 170620270 DXDMBTOMQKGUAX-UHFFFAOYSA-N 493.393 8.796 0 50 JKAA C[C@H](Sc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 248094630 MFEACPAEXDUKQS-PFRQMTDMSA-N 487.735 5.873 0 50 JKAA Cc1ccc2nc(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@@H]5C[C@H](O)[C@]34C)[nH]c2c1 253615104 YBTASYSZWGVCAL-XLJNTEGISA-N 478.721 6.431 0 50 JKAA CCC[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325861450 QANGBUJPMGTKKY-MHZLTWQESA-N 461.569 5.813 0 50 JKAA COc1ccccc1CCN(C(=O)Nc1cccc(Cl)c1)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1=O 649161 KVBPCYGGIYQWGP-HSZRJFAPSA-N 491.975 5.066 0 50 JKAA COc1ccc(CN(CC[C@H](c2ccc3c(c2)OCO3)c2ccccc2OC)C(=O)c2ccco2)cc1 779468 KBDQAIBJUFKZBK-XMMPIXPASA-N 499.563 5.890 0 50 JKAA biogenic COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1OC 865940 HLTPPEMTNFCFNA-IAQYHMDHSA-N 486.903 5.528 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1cccc(Cl)c1Cl 980316 GMSWQBULNFVWLF-UHFFFAOYSA-N 495.453 5.690 0 50 JKAA CSc1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 1060110 KVUIKDZCGWZKTH-UHFFFAOYSA-N 461.008 5.204 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl 1073103 OMHOMTWUDUEUBE-UHFFFAOYSA-N 475.703 5.070 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)c(C)c1 1153430 XKZYMVRHKISONO-MRXNPFEDSA-N 493.412 5.817 0 50 JKAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 1163602 FMQQFJJWOOIUOW-UHFFFAOYSA-N 481.376 5.005 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cccc2ccccc12 2052755 CWAULBFKMKIXBV-GOSISDBHSA-N 487.239 5.906 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1 2252747 KYKQPHDALAIOCZ-UHFFFAOYSA-N 461.543 5.506 0 50 JKAA O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385811 SZPFLELHTJMABC-GOSISDBHSA-N 480.358 5.374 0 50 JKAA CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)c1 2593126 LFIWJPHZNNYIAS-UHFFFAOYSA-N 452.938 6.032 0 50 JKAA COc1ccc(Cl)cc1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 2851195 TYJZDCKRRAAQBH-UHFFFAOYSA-N 495.384 5.199 0 50 JKAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)COc1ccc(C(C)(C)C)cc1 2865855 DAYVNGKMJSLAFN-UHFFFAOYSA-N 457.526 5.784 0 50 JKAA O=c1oc(-c2cccc(F)c2)nc2ccc(Cc3ccc4nc(-c5cccc(F)c5)oc(=O)c4c3)cc12 2869920 ZQMARHJJCQQSGC-UHFFFAOYSA-N 494.453 5.892 0 50 JKAA COc1ccc2ccccc2c1[C@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1 2978102 BHYXZISSVSUTOZ-FQEVSTJZSA-N 481.375 5.688 0 50 JKAA Cc1cc2nc(-c3cc(NC(=S)NC(=O)c4cccc(Cl)c4)ccc3Cl)oc2cc1C 2979613 IJVDAQRDUMMXIM-UHFFFAOYSA-N 470.381 6.545 0 50 JKAA COc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)ccc1NC(=O)c1cc2ccccc2o1 2982062 AATHQBDWKNBPMG-UHFFFAOYSA-N 479.945 5.474 0 50 JKAA CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C/C=c1/sc2nc3ccccc3n2c1=O 5297381 AZPSHGOLEZHEEW-GJHDBBOXSA-N 479.630 5.845 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccc(F)cc1F)C1CCN(Cc2ccc(F)c(F)c2)CC1 11783910 JWXLTTFLUYGTDX-DEOSSOPVSA-N 474.498 5.432 0 50 JKAA Cc1cnc(-n2ncc(C(=O)N3CCCC[C@@H]3c3cccnc3)c2C2CC2)nc1-c1cccs1 12128919 JOBPZXPULSMWFX-OAQYLSRUSA-N 470.602 5.339 0 50 JKAA O=C(/C=C/c1ccccc1Cl)N(Cc1ccc(OCc2cccnc2)cc1)C[C@@H]1CCCO1 12247153 YBRXGFQFUKLJRS-MYILAFDMSA-N 462.977 5.535 0 50 JKAA Cc1[nH]c2ccc(C(=O)N(Cc3ccc(OCCN4CCCCC4)cc3)Cc3ccccn3)cc2c1C 12247305 SRAXXABSTGPPOG-UHFFFAOYSA-N 496.655 5.887 0 50 JKAA CCC(CC)C(=O)N1CCOc2c(cc(-c3ccc(C)s3)cc2OC[C@H]2CCCCO2)C1 14879883 IMBNEIIRTGMADL-JOCHJYFZSA-N 457.636 5.829 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c(OC)c1 15016261 ZFQWCGXFMRROEK-QHCPKHFHSA-N 458.543 5.351 0 50 JKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccc(Br)cc32)cc1 19800563 CBBDTKLFHGGSSS-RDGATRHJSA-N 490.357 5.196 0 50 JKAA Cc1ccc(NC(=O)c2sc(NC(=O)c3csc(C)c3)c(C(=O)OC(C)C)c2C)c(C)c1 20357031 CMBQIZXLAHWKBF-UHFFFAOYSA-N 470.616 6.113 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(CC)s3)nc21 20615667 AQQHIJZEZIUJCG-UHFFFAOYSA-N 477.533 6.152 0 50 JKAA CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCCCC(=O)O 44126326 CSXSPKWNQNBBND-UHFFFAOYSA-N 498.598 7.592 0 50 JKAA CCCCOC(=O)COc1ccc(C(C)(C)c2ccc(OCC(=O)OCCCC)cc2)cc1 71769652 STOYASOFWYLXJS-UHFFFAOYSA-N 456.579 5.457 0 50 JKAA CC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138476875 DVEXRUJJXLNOLZ-YDOWWZDFSA-N 496.412 5.973 0 50 JKAA COc1ccc(C(C)(C)C)cc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 142145020 OMPCVMLFFSQFIX-JSOSNVBQSA-N 468.685 6.377 0 50 JKAA COc1cccc(C(=O)N2N=C(c3cccc(Br)c3)C[C@@H]2c2ccccc2OC)c1 170620241 MPEHWGZGABMXRL-JOCHJYFZSA-N 465.347 5.458 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OCC)c2O[C@H]3c2cc(OC)ccc2OC)cc1 248246615 MMZJSOCZHIIMBN-CUBQBAPOSA-N 474.557 5.744 0 50 JKAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C(C)(C)Oc1ccc([C@@H]2CC2(Cl)Cl)cc1 263585391 IBRXKDKGUCRTJW-ACIOBRDBSA-N 497.507 5.245 0 50 JKAA biogenic O=C(Nc1ccc(CC[C@@H](O)c2ccccc2)cc1)Nc1cc(-c2ccccc2)nn1C1CC1 1875351893 MSPYJTXMSZNQRD-AREMUKBSSA-N 452.558 6.195 0 50 JKAA CC(C)(C)OC(=O)N1CCC2(CC1)CC(NC(=O)Nc1c(-c3ccccc3)[nH]c3ccccc13)C2 1875351986 PAUDAOJOFPSOHS-UHFFFAOYSA-N 474.605 6.136 0 50 JKAA CO[C@H](CNc1ncccc1C(=O)N1CCCc2cc(F)ccc21)c1ccc(F)c(C(F)(F)F)c1 1875361285 WIMIIOJFPQOEDP-JOCHJYFZSA-N 491.460 5.771 0 50 JKAA O=C(Cc1ccc(Br)cc1)N[C@H](C(=O)OCc1ccc2ccccc2c1)c1ccccc1 2325853355 MNEIAASKQGZFQU-SANMLTNESA-N 488.381 5.746 0 50 JKAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2)N1CCN(c2ccccc2)CC1 714947 UMJIBCXIZLUCAH-TZIWHRDSSA-N 489.929 5.159 0 50 JKAA COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccc(Br)c3cccnc13)C2=O 987271 NIAXHAQLZABJPG-UHFFFAOYSA-N 475.298 5.599 0 50 JKAA aggregator Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c1 1074021 JMXBZBKDZCYDKN-UHFFFAOYSA-N 462.493 5.684 0 50 JKAA COc1ccccc1NC(=O)CSc1nnc(-c2cccc3ccccc23)n1-c1ccccc1 1124342 OCWIINDSNFXDGM-UHFFFAOYSA-N 466.566 5.827 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2cc(C)ccc2C)cc1 1146934 LDJIATLDKGDMED-UHFFFAOYSA-N 450.604 5.569 0 50 JKAA COc1ccc(/C=C2\N=C(c3cccs3)OC2=O)cc1OCc1ccccc1Br 1192306 PQEUIBZKHYNIHY-BOPFTXTBSA-N 470.344 5.443 0 50 JKAA O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)c1ccccc1F 1895942 HHSKDQFQDVUSLD-UHFFFAOYSA-N 472.566 6.228 0 50 JKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccccc1Br 2065961 RJIBWYFEKOVLEQ-UHFFFAOYSA-N 478.458 6.873 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)cc1C 2593702 MJGGVUOTLQBAJQ-AREMUKBSSA-N 483.486 6.208 0 50 JKAA Cn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1F 2846540 QGXGUUCBVDRUIB-UHFFFAOYSA-N 471.410 5.425 0 50 JKAA CCc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3C)nc3sc4c(c3c2=O)CCCC4)cc1 2846582 HWHHPGDRSYJZMW-KRWDZBQOSA-N 481.687 5.382 0 50 JKAA CC(C)C(=O)N[C@@H](c1ccccc1Cl)c1c(OC(=O)COc2ccccc2)ccc2ccccc12 2870104 DPFHACTVXMJNHY-NDEPHWFRSA-N 487.983 6.339 0 50 JKAA Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3F)n2-c2ccccc2)cc1C 2999369 JJTBYEYRLVCDHU-UHFFFAOYSA-N 462.550 5.333 0 50 JKAA CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)cc3)N=C2SCC(=O)c2ccc(C)cc2)cc1 4528752 AYXGNNHOOGPCKD-KOEQRZSOSA-N 486.593 5.762 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N(C)C2CCCCC2)cc1C 8608948 NPFRSQSWYUUKII-UHFFFAOYSA-N 464.635 5.175 0 50 JKAA CN(Cc1cccc2ncccc12)C(=O)CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1 12156707 HOOZRWGTYSSBPM-LJAQVGFWSA-N 451.570 5.018 0 50 JKAA Cc1cnc(-n2ncc(C(=O)N[C@@H](c3cccnc3)C(F)(F)F)c2C2CC2)nc1-c1cccs1 12157743 BXIBSSQSUUCMGY-FQEVSTJZSA-N 484.507 5.005 0 50 JKAA COCCN(Cc1cc2ccc(SC)cc2nc1-c1ccccc1C)C(=O)c1sccc1C 12470318 ZTIJNMPVKIAYEV-UHFFFAOYSA-N 476.667 6.591 0 50 JKAA CCCCOc1ccc(Br)cc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1 18093697 VMMQEFBCRHRFCN-OAQYLSRUSA-N 488.451 5.368 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(C/C=C/c5ccccc5)CC4)cc3)sc2c1 19842927 FUPQSZPNIQFDNS-VMPITWQZSA-N 482.653 5.541 0 50 JKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 25540561 CGNXAMDXQQTBJJ-XISLNNPOSA-N 464.564 6.185 0 50 JKAA COCOC(C)(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 200645498 VAPGGDQZIPSVSB-JLJBZHGNSA-N 460.699 6.189 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1Cl 216292509 RMPLURDXSMZORX-FVCGPZGOSA-N 494.416 5.600 0 50 JKAA CC(=O)Nc1cccc(OCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)c1 253400425 HROWYBXYZAFKRX-OXMMHQGISA-N 491.638 5.970 0 50 JKAA CC(C)C/C=C/C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 254705055 YGYAZLJSDLJTFP-KWUQQJAASA-N 496.820 9.542 0 50 JKAA CC(=O)OC1=C2C(=CC[C@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]2(C)C1 257350394 XEDMUCXXGYPYSX-UJKOYTCYSA-N 496.732 7.792 0 50 JKAA COc1ccc([C@H]2Cc3c(C(=O)O)c(=O)cc(C)n3-c3cc(C(F)(F)F)ccc3S2)cc1 299783540 ZEAPKPJIYHHEJT-HXUWFJFHSA-N 461.461 5.261 0 50 JKAA O=C(O)[C@@H]1CS[C@@H](c2ccc(F)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 725241150 ZRCLKMDFVLVSFF-GOTSBHOMSA-N 467.493 5.415 0 50 JKAA CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 1772491720 YMEBDYSQHZKCMW-VRQMXTPPSA-N 484.721 7.065 0 50 JKAA CN1c2ccc(Br)cc2N(C(=O)c2ccccc2-n2ccc(C3CC3)n2)CC1(C)C 1875342981 BPILOFIXFHYBSA-UHFFFAOYSA-N 465.395 5.387 0 50 JKAA O=S(=O)(Cc1ccccc1Cl)N[C@@H](c1cccc(Cl)c1)c1ccc(C(F)(F)F)cn1 1875342982 BQIMLUNZPHGJDQ-IBGZPJMESA-N 475.319 5.616 0 50 JKAA Cc1cccc(COc2ccc([C@@H](C)NC(=O)c3cc(-c4nn[nH]n4)cc4ccccc34)cc2)c1 2325853090 CUPVENKMQQVNIH-LJQANCHMSA-N 463.541 5.398 0 50 JKAA CC(C)[C@@H](c1ccc(Cl)cc1)c1nc(-c2cc3cc(Br)ccc3[nH]c2=O)no1 2325863509 LVSMWTMTQCZWTN-SFHVURJKSA-N 458.743 5.782 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)N2CCOCC2)C1 643960 QWJHMNPJVIHSLZ-HNNXBMFYSA-N 461.027 5.277 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)C2CCCCC2)cc1Cl 1059315 SRQZCDSMIRZRKV-UHFFFAOYSA-N 483.055 5.033 0 50 JKAA CCOc1cc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)cc(OCC)c1OCC 1212515 JRVPINWXUCHZBM-UHFFFAOYSA-N 464.493 6.082 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2c1CC[C@H](C)C2 2082024 HHJJCHGASMHRSP-SFHVURJKSA-N 484.621 6.826 0 50 JKAA CN(C(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)c1ccc(OC(F)(F)Cl)cc1 2192449 ZIKCUFHJZSZRLP-UHFFFAOYSA-N 496.823 5.860 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)sc2c1CCCC2 2750666 KRDCSIRZWALTCY-UHFFFAOYSA-N 459.461 5.681 0 50 JKAA Cc1c(C(=O)Nc2ccc(Cl)cc2)sc(NC(=O)c2c(F)cccc2F)c1C(=O)OC(C)C 2760957 ARQWWYIBOYUVTE-UHFFFAOYSA-N 492.931 6.058 0 50 JKAA CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cc2cc(Cl)ccc2oc1=O 2789197 QUYFNRWMLVBENK-UHFFFAOYSA-N 485.920 6.132 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cccc1-c1nc2ccccc2s1 2814122 GJNYGKXFQPKDHA-UHFFFAOYSA-N 472.422 6.705 0 50 JKAA O=C(Nc1ccccc1Br)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCC2 2841986 UTKXJIVQMVSQFC-UHFFFAOYSA-N 491.410 6.657 0 50 JKAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccc(C)cc23)c1 2868136 QASSNSQNPZABJX-UHFFFAOYSA-N 468.509 5.344 0 50 JKAA Cc1cccc(OCCSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)c1 8673639 YURHDRWFSCESPQ-UHFFFAOYSA-N 450.585 5.793 0 50 JKAA O=C(CSCc1ccccc1Cl)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1 9225143 ZPDGRQVPZNJTFY-UHFFFAOYSA-N 454.935 5.162 0 50 JKAA Cc1nnc(CN(C)Cc2cc3cc4c(cc3nc2OCc2cccc(C(F)(F)F)c2)CCC4)o1 11882489 MNXXIFKMMJUVKB-UHFFFAOYSA-N 482.506 5.645 0 50 JKAA COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cc2ccccc2oc1=O 12578560 UVIAGPLZNPTEPA-SANMLTNESA-N 450.494 5.071 0 50 JKAA CCC(=O)Nc1ccc(C2(c3ccc(NC(=O)CC)cc3)c3ccccc3-c3ccccc32)cc1 12584399 SNXGFNRSHSYYIO-UHFFFAOYSA-N 460.577 6.747 0 50 JKAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)c2c1 13321651 JCXVWOCBMLGWJL-UHFFFAOYSA-N 478.640 5.861 0 50 JKAA COCc1ccc(CN2CCOc3ccc([C@@H](O)C(c4ccccc4)c4ccccc4)cc3C2)o1 14993569 ZVEIQIWFIVFWHL-SSEXGKCCSA-N 469.581 5.686 0 50 JKAA O=C(Cc1cccc2ccccc12)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 16346745 CSGPXGFJIWFZKB-UHFFFAOYSA-N 483.999 5.637 0 50 JKAA CCCCCc1ccc(OC(=O)C2CC3(C2)CC(C(=O)Oc2ccc(CCCCC)cc2)C3)cc1 16671375 SQAMDFIYWIFJFC-UHFFFAOYSA-N 476.657 7.469 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1cc(OC)c(O)c(OC)c1)CC2 16672189 AWPLAOKKVQPSFS-VWLOTQADSA-N 469.965 5.228 0 50 JKAA Fc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 19893328 KANOADBCFHCFJN-IFMALSPDSA-N 492.175 7.137 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccc(Cl)cc34)c2C(N)=O)C1 20562525 FSUGNKBNNDAKPZ-CQSZACIVSA-N 476.001 6.093 0 50 JKAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C(C)(C)C)cc3)nc21 20605226 MPOOXNSEYUZRET-UHFFFAOYSA-N 451.514 5.474 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 25579420 HJAMYWOWUVOODO-OFVILXPXSA-N 450.922 5.608 0 50 JKAA CC(C)[C@H](NC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1)c1nc(-c2ccccc2)no1 334162081 JCQSUIMWMMFAAL-QHCPKHFHSA-N 461.949 6.096 0 50 JKAA CCNC(=O)c1oc2cc(OCc3ccccc3)ccc2c(=O)c1-c1ccc(-c2ccccc2)cc1 1775964842 HJICPWBAMHURDZ-UHFFFAOYSA-N 475.544 6.456 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)[C@@H](C)c1ccccc1 2325861930 CXRQBECVTVIIFD-RTWAWAEBSA-N 461.569 5.464 0 50 JKAA COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CC[C@@H](C)C3)cc1 644047 NLEYXDOOKRLNBA-MRXNPFEDSA-N 494.613 5.332 0 50 JKAA CC1(C)Cc2ccccc2C(CSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)=N1 720320 NGZGTONLFLSHQA-UHFFFAOYSA-N 471.504 5.807 0 50 JKAA CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 915977 KTMBMANMPTZTKB-UHFFFAOYSA-N 484.931 5.588 0 50 JKAA COc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3cc(Br)ccc3n2)c1 1068268 FVWFCZQUPUXRBZ-UHFFFAOYSA-N 477.314 5.654 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(I)cc1F 1116094 YYWPFSPOGLWXLG-QMMMGPOBSA-N 454.066 5.143 0 50 JKAA COC1=C[C@@H](CC(=O)c2ccc(OC)c(OC)c2)[C@@H](C(=O)c2ccccc2Cl)C=C1OC 1190385 DJYZZMCQQNBQNP-AEFFLSMTSA-N 456.922 5.120 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc(C)c1-c1ccc(OC)cc1 2102913 SRPLYQXCISRPLO-UHFFFAOYSA-N 478.364 5.907 0 50 JKAA CCCSc1nnc2c(n1)O[C@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1-2 2187845 JZLLFNKFHBPFBZ-XMMPIXPASA-N 456.571 6.123 0 50 JKAA COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 2222068 KFWIWFNCYQOTRL-UHFFFAOYSA-N 469.925 5.731 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1 2254365 RDOIKFMCCLKTOO-UHFFFAOYSA-N 482.359 5.393 0 50 JKAA Cc1ccc(OCC(=O)Nc2cccc3c(NC(=O)COc4ccc(C)c(C)c4)cccc23)cc1C 2789224 PSFVXNPWMUVNCC-UHFFFAOYSA-N 482.580 6.108 0 50 JKAA CC[C@H](Sc1nnc(Cc2cccc3ccccc23)n1C)C(=O)Nc1ccc(Br)cc1 2836179 ZXNDMGKKMWVFSZ-NRFANRHFSA-N 495.446 5.831 0 50 JKAA COc1ccc(CCC(=O)Nc2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc2)cc1 2848333 KOFFQBIUFZKYGX-UHFFFAOYSA-N 459.502 5.001 0 50 JKAA COc1ccc(OCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2-c2ccccc2)cc1 2859227 MFXYREOBZXIGHT-UHFFFAOYSA-N 478.549 5.033 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cc5ccccc5cc4OC)ccc3o2)cc1 2864046 FGENXTVSTKAMQC-UHFFFAOYSA-N 483.549 5.792 0 50 JKAA CCOc1cc(C(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc(OCC)c1OCC 2965640 RIAIKWGLSVYDSB-UHFFFAOYSA-N 488.584 6.868 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3C)nc2c1 2984790 YVLVINKJOJWYIJ-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1 3111562 AXFYQGIZYPSSOQ-XKZIYDEJSA-N 460.320 6.191 0 50 JKAA Clc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 8426682 KQJPJYYQRQZVAG-GOTSBHOMSA-N 481.770 6.451 0 50 JKAA Cc1ccc(-n2c(-c3ccc(Br)cc3)nc3c(cnn3-c3ccccc3)c2=O)cc1 8589799 MMEHYYYPJXTOED-UHFFFAOYSA-N 457.331 5.309 0 50 JKAA CCn1nc(C)c(CNC2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)c1C 11912462 PVPHEVDFHNIISK-UHFFFAOYSA-N 487.692 5.630 0 50 JKAA O=C(Cc1ccccc1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 12040116 YSZJXMMYVBCGNG-SANMLTNESA-N 492.015 5.919 0 50 JKAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)Cc2c(C)nn(-c4ccccc4)c2C)C3)c1 12218016 VAXFTWSLNZOZNT-UHFFFAOYSA-N 497.595 5.137 0 50 JKAA COc1cccc(C(=O)[C@H]2CCCN(C(=O)c3cc(-c4ccncc4)nc4ccccc34)C2)c1 12308932 SCVXJRJOPAMSSW-NRFANRHFSA-N 451.526 5.041 0 50 JKAA COc1ccc(-c2nc3cc(F)ccc3cc2CN(C(=O)CCc2ccccc2OC)C2CC2)cc1 12512741 SNKCUKZRCOADEC-UHFFFAOYSA-N 484.571 6.182 0 50 JKAA Cc1ccc2nc(NC(=O)c3cc(-c4cccs4)nc4onc(-c5ccccc5)c34)sc2c1 13641230 BNJVFXNLJIRKKH-UHFFFAOYSA-N 468.563 6.789 0 50 JKAA CC(C)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccco3)nc3onc(-c4ccccc4)c23)cc1 13641591 FCXJKUNMBWWKRA-GOSISDBHSA-N 451.526 6.764 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@H](C)CC(C)C)cnc2n1C[C@H]1CCCO1 14744540 LRFMIMYJDNUXRR-WIYYLYMNSA-N 478.593 5.101 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCc1ccc(F)c(F)c1)CC3 14982369 RHIMSIGWMDPGMG-LJQANCHMSA-N 465.569 5.016 0 50 JKAA COc1ccc2ccccc2c1CN1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)NC1CC1 14992984 UITRUHSMAPZZPK-QPPBQGQZSA-N 450.579 5.001 0 50 JKAA COc1ccc(CN(C(=O)c2ccc(C(F)(F)F)cc2)C2CC2)cc1OCCc1ccccn1 14996447 NQIDDPBYPYYXPY-UHFFFAOYSA-N 470.491 5.535 0 50 JKAA COc1ccc([C@H]2CCN(Cc3ccc(Sc4nncn4C)o3)c3ccccc3S2)cc1C 15004022 ASRLKMYIOCCGND-JOCHJYFZSA-N 478.643 6.120 0 50 JKAA O=C(NC1CCC(CC2CCC(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)CC2)CC1)[C@H]1C[C@H]1c1ccccc1 16226106 FLGPOTOLSIXOIT-XBOPDXALSA-N 498.711 6.334 0 50 JKAA CC(C)COc1ccc(-c2nnc(SCc3csc(-c4ccccc4Cl)n3)n2C)cc1 20468729 MBVUNAQALNLVMT-UHFFFAOYSA-N 471.051 6.586 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@H]32)C1 36371888 WZKMNYMKHQHUGG-JOQUFBFTSA-N 456.711 7.529 0 50 JKAA CCOc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccccc3Cl)no2)cc1OCC 169754576 WHPBXLYJNFQNBY-IBGZPJMESA-N 455.942 5.094 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccc(F)cc3)C2)c1 170615648 QGTUWLHLOCDPOT-LJQANCHMSA-N 473.298 5.190 0 50 JKAA COc1cccc(C2=NN3[C@H](c4ccccc4F)Oc4ccc(Br)cc4[C@H]3C2)c1 245325230 DDKLNCLVEGSIIS-GGAORHGYSA-N 453.311 5.839 0 50 JKAA COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)cc2c1OCO2 253528726 OENMPHULXSOBTB-LBJQBHLZSA-N 454.607 5.182 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(-c3nnc(NC(=O)c4oc5cc(C)ccc5c4C)s3)o2)cc1 1857800693 JUZJMGVCCGMEMW-UHFFFAOYSA-N 487.537 6.257 0 50 JKAA O=C(N1CCC[C@]2(CCN(c3nc4cc(F)ccc4o3)C2)C1)C12C[C@H]3C[C@@H](CC(F)(C3)C1)C2 1875338425 XPQMPRHSJHXNCQ-NSSFPZJTSA-N 455.549 5.094 0 50 JKAA CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(Br)cc1 1163456 BVCKWVZNZISFRM-KGENOOAVSA-N 493.357 5.524 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1Br 1169848 JKHDNDVHRLDGPS-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA Cc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c(C)c1 1194386 CPOGZISSLDNDNE-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA CCOc1cc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc(OCC)c1OCC 1212131 OWARDYGCMWUOKM-UHFFFAOYSA-N 460.530 6.252 0 50 JKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1Br 2056936 PCCRIVOKBNLQBH-UHFFFAOYSA-N 467.388 6.685 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1 2057302 LNKFETBAQAIHLY-UHFFFAOYSA-N 484.293 5.750 0 50 JKAA Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)c3ccc(Br)cc3)c2C)cc1 2079355 XUAPMKNNEDAWCQ-UHFFFAOYSA-N 474.354 6.321 0 50 JKAA CC[C@H]1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(=O)OC(C)C)C1 2089984 QNWBLVNPIRCRKT-LBPRGKRZSA-N 455.407 6.779 0 50 JKAA COC(=O)c1c(NC(=O)Cc2c(Cl)cccc2Cl)sc(C)c1-c1ccc(OC)cc1 2105391 VUOUUFZOSVPJCR-UHFFFAOYSA-N 464.370 6.007 0 50 JKAA Cc1oc2cc(OC(=O)CCNC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc(F)cc1 2260554 ZOYIZAKVOMBGIU-UHFFFAOYSA-N 475.472 5.129 0 50 JKAA O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cn(-c2ccccc2)nc1-c1ccccc1 2769944 WLMNXDLQQMWSIC-UHFFFAOYSA-N 471.923 5.829 0 50 JKAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1 2859737 XPOMPSGVDJRUCL-UHFFFAOYSA-N 474.516 5.894 0 50 JKAA O=C(Nc1ccccc1OC(F)(F)[C@@H](F)C(F)(F)F)C(c1ccccc1)c1ccccc1 2870321 NPSLRFMGCJJKOT-NRFANRHFSA-N 453.382 6.329 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)c1 2983638 IZXQJOVEECJTJD-UHFFFAOYSA-N 459.571 6.109 0 50 JKAA Cc1cc(C)c2c(NC(=O)c3ccccc3Cl)c(C(=O)Nc3ccc(C)c(C)c3)sc2n1 8590726 LIAGUSRFNPDVBZ-UHFFFAOYSA-N 463.990 6.688 0 50 JKAA COc1cc2c(cc1NC(=O)CSc1nc3cc(Cl)ccc3s1)oc1ccccc12 8690130 RBWIQJJIIWRJOW-UHFFFAOYSA-N 454.960 6.589 0 50 JKAA CSc1ccc2cc(CN(CCN(C)C)C(=O)c3ccccc3F)c(-c3cccs3)nc2c1 11785965 GRNDDPKCFFREGL-UHFFFAOYSA-N 479.646 6.028 0 50 JKAA O=C(CCc1ccccc1)NC(NCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F 12376256 HNWAOHDQXJMRKM-UHFFFAOYSA-N 462.478 5.362 0 50 JKAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2ccc(C(C)=O)s2)O3)c1 14987297 PZRLXYXAANJJPO-QGZVFWFLSA-N 471.962 5.022 0 50 JKAA COC(=O)c1c(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2c1CCC2 16361013 YAPVLFWMHFLYRX-UHFFFAOYSA-N 491.682 5.127 0 50 JKAA CCCCOc1ccc(OCc2nnc(SCC(=O)c3ccc(Cl)cc3Cl)o2)cc1 19800413 KSESWQSYCHZARZ-UHFFFAOYSA-N 467.374 6.109 0 50 JKAA Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4ccno4)c3)cc(C(F)(F)F)c2)cn1 20149011 IYUFHBXMTTXZBE-UHFFFAOYSA-N 469.423 5.001 0 50 JKAA in-vitro COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccc(OC)cc1 49573780 GMAZHLAXPHSAOU-BJKOFHAPSA-N 467.363 5.146 0 50 JKAA Cc1cccc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)c1 55089032 CIDMPSYJERYFMG-QHCPKHFHSA-N 472.610 5.834 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3)cc2)cc1 101716101 NDHAOHIGYOTMLI-HKDRDPIHSA-N 464.521 5.351 0 50 JKAA O=C(c1ccco1)N1N=C(c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)C[C@H]1c1ccco1 170618895 RNHKIXORODNEHT-NRFANRHFSA-N 495.944 5.318 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(OC)c(OC)c2)cc1 239309343 HJXLAWIYMSCVAB-OFVILXPXSA-N 485.367 6.262 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1cccnc1 239402682 QZJIDEFRERTWOZ-MLQCBMJDSA-N 465.615 7.220 0 50 JKAA CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C1=O 245309364 CICFCRFDQMHNBT-XPWALMASSA-N 498.457 5.035 0 50 JKAA O=C1C[C@H](c2cccc(OC(F)F)c2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253402737 GQKVEZZTFOPKCY-MRXNPFEDSA-N 484.838 5.861 0 50 JKAA Cc1ccc2nc(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)[nH]c2c1 253614985 PNDIQIYGAYXTNR-QYEKUDMFSA-N 462.722 7.460 0 50 JKAA COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 575598446 AKQFVWUCZTWDKB-DEOSSOPVSA-N 451.353 6.271 0 50 JKAA in-vitro N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1[C@H]1CC[C@H](O)CC1 1775953446 WSMXAUJFLWRPNT-DIVCQZSQSA-N 474.608 6.176 0 50 JKAA CC(=O)N1C[C@@H](C)CC[C@@]12O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 1857524454 JXAZKNVJWYDQJY-WIFBTJFISA-N 455.683 5.546 0 50 JKAA CC(=O)c1sc2nc(C)c3c(c2c1-n1cccc1)C[C@](C)(O)[C@H](C(C)=O)[C@H]3c1ccc(Cl)cc1 1857795515 UYKMSKHMENRAHL-AIUHUKMKSA-N 493.028 5.896 0 50 JKAA CN(Cc1ccc2c(c1)OC(F)(F)O2)C(=O)c1cc(COc2ccc(Cl)cc2Cl)on1 1875326144 BZWIFKKZEIBECI-UHFFFAOYSA-N 471.243 5.154 0 50 JKAA CC(C)c1nc(C(C)(C)C)cc(=N[C@@H]2CN(C(=O)C34CCC(CC3)C4(C)C)CC(C)(C)C2)[nH]1 1875336322 CLWCZTVZTSTEDV-VPPXUNETSA-N 454.703 5.575 0 50 JKAA C[C@H]1CCC[C@H](n2nc(COCc3ccccc3)nc2-c2ccc(=O)n(Cc3ccccc3)c2)C1 1875346816 BXZHONXOIOUMHR-NVQXNPDNSA-N 468.601 5.623 0 50 JKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)NCc1ccco1 968794 MCSSZMNPWDXXNS-UHFFFAOYSA-N 465.578 6.208 0 50 JKAA CC[C@@]1(C)Cc2c(sc3nc(SC)nc(SCC(=O)Nc4ccc(C)cc4)c23)CO1 1068202 IJNBXVPTEMHMNT-QFIPXVFZSA-N 459.662 5.694 0 50 JKAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 1170013 NECARCYJDSHWOS-UHFFFAOYSA-N 483.804 5.159 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 1204057 PVPFGFWVMNXWRH-UHFFFAOYSA-N 459.727 5.372 0 50 JKAA COc1ccc(-c2cc(OC(=O)c3ccccc3Br)c3c(C)oc(C)c3c(=O)c2)cc1 1774193 GREAMQKNETURDH-UHFFFAOYSA-N 479.326 6.067 0 50 JKAA biogenic CSc1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1 2891197 WQTWWTZBUHERGF-UHFFFAOYSA-N 495.453 5.858 0 50 JKAA CCOc1ccc2cc([C@H]3CC(c4ccc(OC)cc4)=NN3C(=O)c3ccccc3)c(Cl)nc2c1 8398581 CCDBKAQNNIOHRP-AREMUKBSSA-N 485.971 6.287 0 50 JKAA Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccc(F)cc3)nc3c([nH]c4ccccc43)c2=O)c1 8601054 PMWZRURUWATTPU-UHFFFAOYSA-N 486.572 5.031 0 50 JKAA CCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2ccccc2OC)c1C 8861389 IVUBIEOTKKITNI-UHFFFAOYSA-N 466.559 5.065 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1C 9892084 KFSPEHUMTBJOLI-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA O=C(Nc1ccc(N2CCC(N[C@H](CCn3ccnc3)c3ccccc3)CC2)cc1)C1CCCC1 12245730 FGQGYWILSVYNHD-MUUNZHRXSA-N 471.649 5.402 0 50 JKAA COc1cc(CN(Cc2ccncc2)C(=O)C2CCCCC2)ccc1OC1Cc2ccccc2C1 12247972 GMSFVTXEQXSGBF-UHFFFAOYSA-N 470.613 5.746 0 50 JKAA COc1ccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)cc1C 12327267 GPUFQZCVQBSOCZ-VWLOTQADSA-N 492.689 5.294 0 50 JKAA CC(=O)c1cccc(NC(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)c1 12380250 CXSDJRUYIXBGRG-UHFFFAOYSA-N 484.865 5.622 0 50 JKAA C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12380820 JJCWPJGSCGYDJY-KRWDZBQOSA-N 479.583 5.017 0 50 JKAA COc1ccc2cc(CN(C(=O)c3sccc3C)C3CC3)c(N(C)Cc3csc(C)n3)nc2c1 14962023 REEWYYLWZJKFPP-UHFFFAOYSA-N 492.670 5.819 0 50 JKAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN([C@@H](C)Cc1ccccc1F)C2 14991816 LHBVKJBKKMAOQA-SFHVURJKSA-N 451.538 5.344 0 50 JKAA Cc1ccccc1[C@@H]1CCCN1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 15671009 QCVKNSYBJFOTDD-SFHVURJKSA-N 456.493 5.762 0 50 JKAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)CC1 15919278 OJOJIHANLCBLCH-UHFFFAOYSA-N 472.976 5.311 0 50 JKAA COc1ccccc1/C=C/C(=O)Nc1scc(-c2ccccc2)c1C(=O)NCc1ccco1 20274673 OIHUQTQWZWDRER-BUHFOSPRSA-N 458.539 5.599 0 50 JKAA Brc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 25576787 RHIOLYIQGGBLEK-AHWVRZQESA-N 455.355 6.845 0 50 JKAA Cc1cc(=O)oc2cc(NC(=S)N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)ccc12 50107283 VEZUTJGICFWANG-UHFFFAOYSA-N 484.621 5.446 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H](CO)[C@@H]([C@]3(C)CC[C@H](OC(C)(C)C)C[C@H]3O)CC[C@H]12 248271597 QFWWBUVZEIEDDX-RUGHFBFQSA-N 450.748 6.845 0 50 JKAA O=C(N[C@@H]1COc2cccc(Cl)c21)C12C[C@@H]3C[C@H](C1)CC(C(F)(F)[C@H](F)C(F)(F)F)(C3)C2 1875343313 WZKCOFRRVOWZCX-HDMFTRIHSA-N 481.864 6.012 0 50 JKAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl)N1CCCc2ccccc21 759298 SHAOHRSCJLZETL-UHFFFAOYSA-N 456.855 5.662 0 50 JKAA O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1ccc(Oc2ccccc2)cc1 819800 KAFNGEUYBPWOED-UHFFFAOYSA-N 460.445 5.448 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 865647 QCPAZNNKAISNSI-LSDHHAIUSA-N 499.718 6.212 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1OC 881545 QMUZDCNLCKQDNC-UHFFFAOYSA-N 481.961 5.601 0 50 JKAA COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4Cl)c3n2)c1 883772 JCLCAOKJKVPXQF-UHFFFAOYSA-N 481.261 5.983 0 50 JKAA Cc1[nH]c2ccccc2c1C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 1062941 VFJRXKOVRCXYFC-UHFFFAOYSA-N 459.596 5.829 0 50 JKAA O=C(O)c1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1Cl 1064645 KWBUOVIAVCAJTM-UHFFFAOYSA-N 463.740 5.081 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 1181167 IZYHQYMHTPMLPL-UHFFFAOYSA-N 482.370 5.222 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1CN1C(=O)c2ccccc2C1=O 1205331 OQBWTWGCVAHTNM-MHZLTWQESA-N 489.531 5.263 0 50 JKAA Cc1cc(-c2ccc(NC(=O)/C=C/c3ccccc3)c(C)c2)ccc1NC(=O)/C=C/c1ccccc1 1572818 GBHWHWOJKCQCEM-IWGRKNQJSA-N 472.588 7.274 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc1 2748969 JUIKPXHVVYTYMB-UHFFFAOYSA-N 455.128 6.200 0 50 JKAA CC(C)c1cc(C(N)=O)c(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)s1 2806072 SRGKBXGAAHZCLS-UHFFFAOYSA-N 453.347 5.702 0 50 JKAA O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 2856636 QLVUHMVUYKUUPL-JLHYYAGUSA-N 470.381 5.772 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 2880736 BZQURZGZPGIDNH-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455523 ZVVYJPKBHICVDE-OAQYLSRUSA-N 496.258 5.085 0 50 JKAA CC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n(Cc2cccc(Br)c2)c1=O 8587456 CNESTORWFZPVOM-UHFFFAOYSA-N 462.347 5.141 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2ccccn2)CC1 12245291 VVJNLSWCEUDPLH-NDEPHWFRSA-N 482.628 5.369 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(C(=O)c1ccccc1C(F)(F)F)C2 12245922 PYWFJQUACGOTOT-OAQYLSRUSA-N 497.513 5.883 0 50 JKAA CC(C)(C)[C@@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1[C@@H](c1ccccc1)N1CCOCC1 12381210 POXRSYZUPTXBOI-XJYCWFDFSA-N 486.447 5.702 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 13896529 VSRZIKXPJDMOIV-UHFFFAOYSA-N 480.674 5.430 0 50 JKAA Cc1ccc(C)c(N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c1 19879004 NVTCVPKHXBSQCM-INIZCTEOSA-N 497.591 5.446 0 50 JKAA O=C(NC[C@H](Cc1ccc2ccccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 39959773 ARNXVBNFGHHUOX-QFIPXVFZSA-N 451.522 5.622 0 50 JKAA COc1ccc(N2C(=O)[C@H]3[C@@H]4c5ccc(C(C)(C)C)cc5[C@H](c5ccc(C(C)(C)C)cc54)[C@H]3C2=O)cc1 101099680 BQXXFDYUKWXKBC-QPDVFSJASA-N 493.647 6.687 0 50 JKAA O=C(c1cccs1)N1N=C(c2cccs2)C[C@H]1c1ccccc1NS(=O)(=O)c1ccccc1 252499412 SAGPKTALEIWXMK-NRFANRHFSA-N 493.635 5.602 0 50 JKAA CC[C@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CCN(C(=O)OC(C)(C)C)C1 685949485 SORHPLSSEUXJKY-MHECFPHRSA-N 494.588 5.110 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1)[C@H]1C[C@H]1c1cccs1 1857798460 HTBBGWGYHANQFI-RPWUZVMVSA-N 474.607 6.017 0 50 JKAA CC1(C)CN(C(=O)c2cc(OCc3ccccc3)ccc2O)c2ccc(Br)cc21 2325852569 LGZZNUQADHQPJS-UHFFFAOYSA-N 452.348 5.672 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3cccc(Br)c3)cc12 637432 VGPZGEJDFYEXCO-UHFFFAOYSA-N 467.294 5.311 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccc(Br)cc1 639385 RPWMXZPSKBMPIS-UHFFFAOYSA-N 451.345 5.123 0 50 JKAA Cc1ccc(OCC(=O)Nc2ccc(Cc3ccc(NC(=O)COc4ccc(C)cc4)cc3)cc2)cc1 671133 POJFQYWGPJKJBJ-UHFFFAOYSA-N 494.591 5.929 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C 831562 XVBFHOMQZKOVBQ-UHFFFAOYSA-N 472.950 5.400 0 50 JKAA COc1cc(NC(=S)NC(=O)c2ccc(C)cc2Cl)ccc1NC(=O)c1cccs1 1064640 APRKXTSWUJHUHU-UHFFFAOYSA-N 459.980 5.098 0 50 JKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)cc1OC 1074061 OLCIESYECCVSDV-OAHLLOKOSA-N 492.373 5.568 0 50 JKAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)c(C)c1 1146741 FBFUDOCAIDVSRD-UHFFFAOYSA-N 479.023 5.175 0 50 JKAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 1168065 SSIUATJHQWJMJL-UHFFFAOYSA-N 482.911 5.188 0 50 JKAA O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@H](c2ccc(F)cc2)N1c1ccc(Cl)cc1 1423472 OACPZDRXXJNAMO-QFIPXVFZSA-N 482.740 6.382 0 50 JKAA Cc1ccc(C(=O)Oc2ccc(Sc3ccc(OC(=O)c4ccc(C)cc4)cc3)cc2)cc1 2049299 YIKRNIMOQHQFGP-UHFFFAOYSA-N 454.547 6.893 0 50 JKAA O=C(Nc1ccccc1-c1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2074715 NKNIWDQLRNLPBV-UHFFFAOYSA-N 461.348 7.165 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CC[C@H](C)C2 2082251 HXFABDPLCXCWIS-INIZCTEOSA-N 461.583 6.314 0 50 JKAA CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3N)ccc21 2264881 GTIFMSOVVZVCIU-UHFFFAOYSA-N 476.993 5.171 0 50 JKAA C[C@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccccc1 2283088 SACYGJLGXQUKPL-ZZMKYJANSA-N 472.972 5.177 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(OC)cc3)c3cc(C)ccc3n2)cc1 2336515 IIQUUWQEIYAGCL-UHFFFAOYSA-N 467.565 6.601 0 50 JKAA COc1ccc(-c2cc3ccc(OCC(=O)c4ccc(Cl)c(Cl)c4)cc3oc2=O)cc1OC 2586438 RYHQUZNCLSSPLJ-UHFFFAOYSA-N 485.319 6.046 0 50 JKAA O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccccc1I 2881024 NDCKLHQYJJHFIX-UHFFFAOYSA-N 466.171 5.261 0 50 JKAA Cc1ccccc1-n1nc(-c2ccc(NC(=O)c3ccccc3)cc2)cc1NC(=O)c1ccccc1 2952816 CETBSFKZTJPRBL-UHFFFAOYSA-N 472.548 6.352 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 2984199 FZBGXQGGWFMJPO-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA CC(C)c1ccc2oc(-c3ccc(NC(=O)c4ccccc4I)cc3)nc2c1 2987728 KNLHPWZERAICMO-UHFFFAOYSA-N 482.321 6.475 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccc(Cl)cc3)sc3c2CCC3)c(OC)c1 2994350 MLNJDCZWBFKIOW-UHFFFAOYSA-N 456.951 5.412 0 50 JKAA CC(C)Cn1c(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)nnc1SCc1ccncc1 11912715 MWPKTRNLWMLSDA-UHFFFAOYSA-N 484.629 5.196 0 50 JKAA CN(Cc1cccc(OC[C@H]2CCCN(C(=O)C3CCCCC3)C2)c1)Cc1ccc2ncccc2c1 12455780 PFHALVMTGALYJJ-SANMLTNESA-N 485.672 6.065 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4ccc(C)c(C)c4)cs3)[C@H](c3ccc(OC)cc3)C2)cc1 12462275 TXTOYICSVWXOSV-MHZLTWQESA-N 469.610 6.800 0 50 JKAA O=C(c1cccs1)N1CCC[C@H](COc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)C1 14988551 IKUBLNZWRFQILK-MHZLTWQESA-N 488.697 6.134 0 50 JKAA CSCCCN1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)Nc1ccc2sc(C)nc2c1 14996189 HQVCPOLHNQOQFB-CTNGQTDRSA-N 475.680 5.671 0 50 JKAA CCOc1cc(CNc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(=O)NC(C)(C)C 16319458 LKLHFQCLJFUTTA-UHFFFAOYSA-N 475.589 5.243 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 16345400 BEKKSCJCKVCKTG-UHFFFAOYSA-N 485.049 5.603 0 50 JKAA O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1 16361232 AMWBBSILSJXDRS-UHFFFAOYSA-N 494.057 5.535 0 50 JKAA COc1cc(NC(=O)c2ccccc2)c(Cl)cc1NC(=O)c1cc2ccccc2cc1OC 22340133 YZFMXGAAPXVHLB-UHFFFAOYSA-N 460.917 6.015 0 50 JKAA O=C(c1ccccc1)c1cc(C(=O)c2ccc(Br)cc2)n2ccc3ccccc3c12 25560439 KJJOQQCUWSTSNI-UHFFFAOYSA-N 454.323 6.317 0 50 JKAA Clc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 39959715 FOTXNFXMCWGMBR-FQEVSTJZSA-N 490.868 8.188 0 50 JKAA CC1(C)[C@H]2CC[C@]3(C)[C@@H](CC=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@H]1O 71769500 JZFSMVXQUWRSIW-QDIOPSDKSA-N 456.711 7.234 0 50 JKAA Fc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 100666600 QXLWPYMVQRHKOI-IRLDBZIGSA-N 492.175 7.137 0 50 JKAA COC(=O)c1ccc(NC(=O)/C(=C\C=C\c2ccccc2)NC(=O)c2ccccc2Cl)cc1 100687259 JLRWMHHUGNKUEJ-KSSPAFGBSA-N 460.917 5.092 0 50 JKAA Brc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccccc3)cc2)cc1 202374439 AZGVZMFTHCOVID-UHFFFAOYSA-N 474.401 8.880 0 50 JKAA in-vitro CCOc1ccc([C@@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccc(C)cc2)cc1OCC 245238431 NZOTUHXVRCITKY-LEAFIULHSA-N 492.641 5.095 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(SC)cc2)cc1 248376708 DJXFIHAGOQDURC-ZCYQVOJMSA-N 450.991 6.703 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@](C)(C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 253499563 JVOPMXCHSMZBAS-NVDXHCHISA-N 469.710 6.152 0 50 JKAA biogenic O=C([C@@H](CC1CCCCC1)c1ccccc1)N1CCCC[C@@H]1Cc1cn(-c2cccnc2)nn1 1875338048 MPSJLRBWLAZEGM-VPUSJEBWSA-N 457.622 5.340 0 50 JKAA CN(C[C@@H](O)COc1cc(Cl)cc(Cl)c1)C(=O)NC[C@@]1(Cc2ccccc2)C=CCCC1 1875346692 LUUHIRYJDOSLNL-RDGATRHJSA-N 477.432 5.344 0 50 JKAA CCC(CC)c1nc(C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)n(-c2ccc(C)cc2)n1 1875348305 MTNKQLAYUBCRSY-UHFFFAOYSA-N 482.650 5.056 0 50 JKAA CC(=O)Nc1cccc(-n2nc(C3CCCCCC3)nc2[C@@H]2CN(Cc3ccccc3)C[C@@H]2C)c1 1875348711 ZRGZZMSYRXTCSR-KDYSTLNUSA-N 471.649 5.899 0 50 JKAA O=C(NCc1ccc(-n2cnc3ccccc32)cc1Cl)c1csc(-c2cccc3ccccc23)n1 1875352800 PPPQEZXABAIXFW-UHFFFAOYSA-N 495.007 6.886 0 50 JKAA C[C@H](C(=O)Nc1ccc(Cl)cc1-c1cccc(Cl)c1Cl)N1C(=O)NC2(CCCC2)C1=O 2325861111 GBSAVDARQKIFCB-GFCCVEGCSA-N 480.779 5.505 0 50 JKAA CC(C)(C)c1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1 668849 ZKMGSAJKBRRDDE-UHFFFAOYSA-N 459.571 5.099 0 50 JKAA Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Br)cc1 686661 AUFZWJRDVXTRCV-UHFFFAOYSA-N 472.195 5.282 0 50 JKAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)c(Cl)c3N2)cc1OC 867139 IQNYMUJQFOUBOU-RHSMWYFYSA-N 496.873 5.172 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nc3ccccc3c2=O)cc1 1088270 QJYVYGMIXFASEZ-UHFFFAOYSA-N 459.571 5.132 0 50 JKAA Cc1ccc(OCc2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)n2C)cc1 1128155 WFQDGBXCTSPBQU-UHFFFAOYSA-N 471.797 5.394 0 50 JKAA Cc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 1161615 TVJOSJZLORFNAK-UHFFFAOYSA-N 477.413 5.174 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1 1205956 XNJQQTRPECGXSQ-UHFFFAOYSA-N 467.349 5.275 0 50 JKAA O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(-c2ccc(Br)cc2)o1 1207910 CUINSQWMXVSPON-UHFFFAOYSA-N 495.760 6.867 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccc(Br)o1)n1c-3nc2ccccc21 1421458 YFFFZVCGWXCFTM-HXUWFJFHSA-N 481.375 6.096 0 50 JKAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1nc2ccccc2s1 1832981 MSPKGDQFHJLSQO-MHZLTWQESA-N 458.652 6.910 0 50 JKAA CC[C@@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 2354532 BBAVCFKEMDLJLE-GFCCVEGCSA-N 451.379 6.581 0 50 JKAA COc1ccc(CCNc2nc(C)nc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1OC 2447357 UJYXFVYFQSYITO-UHFFFAOYSA-N 464.591 5.071 0 50 JKAA Cc1ccc(SCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2ccccc2)cc1 2507663 FSQLFGCPDTTYDV-UHFFFAOYSA-N 474.655 6.216 0 50 JKAA Cc1cccc(-n2c(CSc3ccccc3)nnc2SCC(=O)Nc2c(C)cc(C)cc2C)c1 2544697 SRXUTMDRPYLWDJ-UHFFFAOYSA-N 488.682 6.524 0 50 JKAA O=C(Nc1ccccc1NC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 2748922 JTWORAHGCZMDIR-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA CCOc1ccc(CCn2c(-c3cccc(OC(F)(F)C(F)F)c3)n[nH]c2=S)cc1OCC 2793181 RKOPQJIPJXIOOH-UHFFFAOYSA-N 485.503 5.884 0 50 JKAA CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC 2871666 OEGLBLQJFXACBI-HSZRJFAPSA-N 495.453 5.969 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)c1cc(Cl)sc1Cl 2876829 UEBQDAOJUNPMKU-UHFFFAOYSA-N 497.450 5.931 0 50 JKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl 2987655 OHBJDFVVCKCOEF-UHFFFAOYSA-N 461.732 6.781 0 50 JKAA C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 2997497 DDYNCAMQURHSOO-IAGOWNOFSA-N 467.660 5.208 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c3C)nc2c1 2998712 MGIXIIMAFLXULS-UHFFFAOYSA-N 484.408 6.854 0 50 JKAA CC(C)OC(=O)c1c(C(=O)OC(C)C)c2c3ccccc3cnn2c1C(=O)c1ccc(Cl)cc1 4542359 WMQAMLJXKWEANS-UHFFFAOYSA-N 478.932 5.502 0 50 JKAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2cc(Cl)ccc2Cl)c(OC)c1 6924595 PWKWZSGFQUFQBB-OAQYLSRUSA-N 461.776 7.020 0 50 JKAA O=c1cc(-c2ccccc2)oc2cc(OCc3ccccc3F)cc(OCc3ccccc3F)c12 11865693 YQVAFXMLJFGLBY-UHFFFAOYSA-N 470.471 6.896 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc3cccnc23)CC1 12154801 SBVCRMDGRIKVII-AREMUKBSSA-N 487.644 6.031 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 12380812 JQPOGBOTSVBRRL-LBPRGKRZSA-N 498.193 6.959 0 50 JKAA CC(=O)Oc1cc2c(cc1Cl)[C@@]1(C[C@@H](c3ccccc3Cl)O2)CC(C)(C)NC(=S)N1 13468714 HSOCGWRKFWFHGR-SIKLNZKXSA-N 465.402 5.284 0 50 JKAA aggregator Cc1cccc(C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 15857500 YEUFGLVMWRVWPN-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA CCCCOc1ccc([C@](O)(c2ccccc2OC)[C@@H](CN2CCOCC2)c2ccccc2)cc1 16474445 TVBIDQIRQRZGFA-JDXGNMNLSA-N 475.629 5.226 0 50 JKAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl)N1CCN(Cc2ccccc2)CC1 19535016 XTBKTQHPFRDAPV-UHFFFAOYSA-N 499.924 5.027 0 50 JKAA CCOc1cccc(-c2cc(C(=O)NC3CCN(CC)CC3)c3cc(Br)ccc3n2)c1 20562590 NWVTVLXGKUNXKO-UHFFFAOYSA-N 482.422 5.277 0 50 JKAA COc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 25578104 OZQUFMTZLYSPGR-SQHAQQRYSA-N 485.381 6.853 0 50 JKAA Cc1cc(C)cc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C[C@H](c6ccccc6)[C@@H](C5)[C@H]4C3=O)c2)c1 239125204 KCHDVIINTSGJCS-COAUUZIYSA-N 464.565 5.485 0 50 JKAA O=C1[C@H]2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccccc1 257355798 CSERPVAPMYUQSN-PXVHSMQWSA-N 469.584 6.280 0 50 JKAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc1O 409415481 LOQKXUNYDLEHGI-XMMPIXPASA-N 459.546 5.251 0 50 JKAA C[C@@]12CC3CC(C(=O)N4CCC[C@@H](c5nnc6ccc(C(F)(F)F)cn56)C4)(C1)C[C@](C)(C3)C2 477876311 JJRUBDAGAIMWSY-IEIZHSLYSA-N 460.544 5.451 0 50 JKAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccccc3Cl)c3c[nH]c4ccccc34)no2)cc1 1857798771 AJIISZTUSPUPMB-OAQYLSRUSA-N 471.944 6.047 0 50 JKAA CC(C)[C@H]1C[C@@H](Cc2nc(-c3cncc(Br)c3)nn2-c2ccc3ccccc3c2)CCO1 1875348958 IJQZINUCNYSJCF-MHECFPHRSA-N 491.433 6.239 0 50 JKAA Cc1cc(C)c2c(C)c(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)oc2c1 2050024812 AKXNCCRGEYNZSD-UHFFFAOYSA-N 469.972 6.794 0 50 JKAA O=C1[C@@H](Nc2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CCCN1Cc1ccccn1 2325824804 QKUDWXYMIVTVGB-QHCPKHFHSA-N 492.608 5.418 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)[C@@H](c1ccccn1)N(C(=O)c1ccccc1)C1CCCCC1 2325826693 JTMYBZCVJNRGOP-XMMPIXPASA-N 481.518 6.255 0 50 JKAA O=C(Nc1cc(Cl)ccc1O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 825558 HMOIHXOKVSBZJG-UHFFFAOYSA-N 467.234 5.680 0 50 JKAA Cc1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 1119409 FHSZJHKPHQHSGF-UHFFFAOYSA-N 496.938 5.810 0 50 JKAA O=C(CCC(=O)OCc1cccc(C(=O)Oc2ccccc2)c1)Nc1cccc2ccccc12 1124120 DSPFSXGNWQIDHU-UHFFFAOYSA-N 453.494 5.521 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(CC)cccc2CC)c2ccc(C)cc2)cc1 1140059 ABQUXEIFWHHOCQ-UHFFFAOYSA-N 480.630 5.353 0 50 JKAA COC(=O)CN1C(c2ccc(OC)cc2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1 2259773 JOJDBRNVGHEWQJ-QHCPKHFHSA-N 465.347 5.114 0 50 JKAA Cc1sc2nc(SCC(=O)Nc3ccccc3)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C 2272926 VEFRQCURZOWEIM-UHFFFAOYSA-N 490.437 6.102 0 50 JKAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1 2466170 QQOWGVVTVRTWFM-JOCHJYFZSA-N 478.415 5.132 0 50 JKAA COc1cccc(C2=N/C(=C/c3ccc(OCc4c(Cl)cccc4Cl)cc3)C(=O)O2)c1 2818939 HXQLSUSENKUKFU-WSDLNYQXSA-N 454.309 5.926 0 50 JKAA COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2coc3cc(C)cc(C)c23)cc1 2873573 KOSSKLFSGWICIA-UHFFFAOYSA-N 468.509 6.238 0 50 JKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 2875859 JJIGRGHHJLUVBZ-GOSISDBHSA-N 470.978 5.172 0 50 JKAA Cc1sc2nc(SCc3nc(-c4cccs4)no3)n(-c3ccccc3)c(=O)c2c1C 2879214 GAXSIFUVFBJBBK-UHFFFAOYSA-N 452.586 5.468 0 50 JKAA aggregator COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc12 2955555 NHKUVAPRQNPVIJ-UHFFFAOYSA-N 473.934 5.152 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1CSc1ccccn1 8666256 JLIDRSTVUFGYHF-MHZLTWQESA-N 467.594 6.149 0 50 JKAA aggregator O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)N1CCC(Cc2ccccc2)CC1 9330005 YACAXPXUCHJXSB-UHFFFAOYSA-N 471.988 5.198 0 50 JKAA O=C(c1ccccc1F)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 11784680 YNRICTITZCMZJC-UHFFFAOYSA-N 461.468 5.188 0 50 JKAA Cc1cccc2cc(CN(C(=O)[C@@H](c3ccccc3)C3CCCC3)C3CC3)c(N3CCC(O)CC3)nc12 12191177 BDBKITGXEGLKQW-LJAQVGFWSA-N 497.683 5.969 0 50 JKAA O=C(c1cccc2ccccc12)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12219002 SZHWIGJFHHBERK-UHFFFAOYSA-N 490.578 6.838 0 50 JKAA CCCC[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13857901 IJZQTFPZNGBCLN-YOJFPRAJSA-N 482.555 5.215 0 50 JKAA COc1ccc(C[C@]2(CCC(=O)N[C@H]3CCCc4ccccc43)CCC(=O)N2)c2ccccc12 14991508 FZERBDLGLNTWAO-SVEHJYQDSA-N 456.586 5.014 0 50 JKAA CCOc1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)ccc1O 14992608 SEPYOIWPMBDRDR-VWLOTQADSA-N 496.648 5.587 0 50 JKAA O=S(=O)(N=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 16133855 OHJHADMYLYUTNJ-UHFFFAOYSA-N 460.791 5.922 0 50 JKAA biogenic CCCCc1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 16448409 ODNVBBNUDPXAEX-UHFFFAOYSA-N 463.814 5.394 0 50 JKAA O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCN(Cc2ccccc2)CC1 19758726 YLTSXOZZFLJJJB-UHFFFAOYSA-N 473.580 5.021 0 50 JKAA CCOC(=O)c1c(NC(=S)N2CCN(c3cccc(O)c3)CC2)sc(C)c1-c1ccccc1 20168129 QJLMGXQTFGTTDR-UHFFFAOYSA-N 481.643 5.125 0 50 JKAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 20352758 XTFMHFCYVVAYFT-UHFFFAOYSA-N 483.033 6.639 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1 22204220 ARRWTNIVYRHUMT-LJQANCHMSA-N 469.465 5.029 0 50 JKAA Fc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25576917 MMFHOAYLMDPKLP-AOYPEHQESA-N 473.345 6.984 0 50 JKAA CCCN1C/C(=C\c2ccc(C)o2)C2=NN(/C(C)=C\C(=O)OCC)[C@@H](c3ccc(C)o3)[C@H]2C1 103230537 DUTYUKABQLVQFN-AIYLRSBRSA-N 451.567 5.094 0 50 JKAA Ic1cc(I)c2cccnc2c1OCc1ccccc1 169620353 QJJSTBWDOCIDAL-UHFFFAOYSA-N 487.078 5.023 0 50 JKAA Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](c3cccc(Br)c3)N(c3ccccc3)O[C@H]2C1=O 229969574 YFEBEVINXQOVED-BHDDXSALSA-N 497.776 5.462 0 50 JKAA CC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)[C@@H]3[C@H]4C[C@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)cc1 239433986 YVYMOWYJDQXWCM-LINHJGSZSA-N 467.565 5.941 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(OC)c2OC)cc1 248379297 MKFCAWGPHXGIPY-NVQXNPDNSA-N 464.949 5.998 0 50 JKAA CC(C)[C@@]12CO[C@]3(O1)[C@@H](O)[C@]1(C)[C@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@]56C[C@]46CC[C@@]1(C)[C@H]3[C@@H](C)C2 257347749 SUGCQRXFUUJLDY-NDAWWGCSSA-N 472.710 5.545 0 50 JKAA C[C@@H](CCC(=O)NCc1ccccn1)[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 1857525624 PZIMRCURBIMAQI-FAKMSCDCSA-N 482.709 5.105 0 50 JKAA CCCOc1cccc(-c2nn(-c3ccccc3)cc2-c2n[nH]c(=NC(=O)c3ccc(C)cc3)s2)c1 1857800772 MRUUUOSNPQGSGC-UHFFFAOYSA-N 495.608 5.829 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](C4CCCCC4)C3)c12 1875318859 XFVGYDAGSMVOKF-SFHVURJKSA-N 457.496 6.259 0 50 JKAA C[C@@H]1CC[C@@](NC(=O)c2cc3c(Br)ccc(Cl)c3[nH]2)(C(=O)O)c2ccccc21 2325861706 YORVTBMEYPPPGC-FIKIJFGZSA-N 461.743 5.191 0 50 JKAA CCCCc1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C)cc2)nc1 2325901506 JAGIZQZXRULEPS-AREMUKBSSA-N 454.574 5.194 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(F)(F)F)cc1Br 678924 CQRUTEVKVZBZOZ-UHFFFAOYSA-N 467.694 5.257 0 50 JKAA CCOc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 816968 ZFOYAFCHAWVPCB-UHFFFAOYSA-N 486.593 5.733 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCC(N2C(=O)c3ccccc3C2=O)CC1 991787 QDFWPOPSAIVWNE-UHFFFAOYSA-N 450.844 5.152 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3nc(C)c(C(=O)N(C)C)s3)c3ccccc3n2)s1 1073573 VTKZBZJKNFCOOS-UHFFFAOYSA-N 450.589 5.245 0 50 JKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)COc1ccc(Cl)cc1C 1130838 WCPWLFJODQXUAI-UHFFFAOYSA-N 466.950 5.052 0 50 JKAA COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(Br)cc4)nc3c2)c1 1184165 UURMURFQORQYJC-UHFFFAOYSA-N 453.292 5.527 0 50 JKAA Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c1 1260458 AISJAOGVFSDLHQ-UHFFFAOYSA-N 480.387 5.187 0 50 JKAA COc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2cccc(C)c2)c(OC)cc1Cl 1431583 UOBMKISLHRITRI-RUZDIDTESA-N 488.975 5.943 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1Cn1nnc2ccccc21 2281847 WNEVJJCICRJHTL-HHHXNRCGSA-N 495.970 5.913 0 50 JKAA CC(C)(C)c1ccc(-c2cc(C(=O)Nc3ccccc3Br)c3ccccc3n2)cc1 2764825 YFGAHINBFJNQFH-UHFFFAOYSA-N 459.387 7.214 0 50 JKAA CCOc1ccc(-n2c(S)nnc2-c2ccc(COc3ccccc3Br)cc2)cc1 2793498 SRACPCRMHVSTGK-UHFFFAOYSA-N 482.403 5.963 0 50 JKAA Cc1sc2ncn3nc(-c4ccc(COc5ccccc5Br)o4)nc3c2c1C 2808363 XQKDDDVKHLEVJD-UHFFFAOYSA-N 455.337 5.557 0 50 JKAA O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)N1Cc1ccccc1 2829623 XXKPNKRUESNUQP-RUZDIDTESA-N 490.426 6.076 0 50 JKAA CCOc1ccccc1N1CCN(C(=S)Nc2ccc(Br)cc2Cl)CC1 2857265 PUMGBLBKRAENPC-UHFFFAOYSA-N 454.821 5.020 0 50 JKAA O=C(c1ccc(Br)cc1)[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 8426634 PFXFAFDNZKSOGF-LAUBAEHRSA-N 473.779 5.917 0 50 JKAA CCCC[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8432602 IJZQTFPZNGBCLN-YKFYJDGLSA-N 482.555 5.215 0 50 JKAA O=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455578 XMNHFBIXMAYCEF-OAQYLSRUSA-N 496.258 5.085 0 50 JKAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 11964720 ICKYIDBBSSTQOH-VWLOTQADSA-N 484.566 5.034 0 50 JKAA COc1ccc2cc(-c3nn(-c4ccccc4)cc3CN(Cc3ccccc3)C(C)=O)ccc2c1 12379327 YNYCVQNWXOIGRI-UHFFFAOYSA-N 461.565 6.250 0 50 JKAA Cc1nc(CC(=O)N(Cc2cc3cccc(C)c3nc2-c2cccc(Cl)c2)C2CC2)cs1 14997473 PZMAEUJNBHUKOV-UHFFFAOYSA-N 462.018 6.362 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(OCc2ccccc2)c1)N(c1ccccn1)C3=O 16345501 FXBXFFQXGNXIRI-MUUNZHRXSA-N 488.543 6.134 0 50 JKAA CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1csc2c1CCCC2 20214866 PPBGSEXIRIPFRP-UHFFFAOYSA-N 482.656 6.050 0 50 JKAA C[C@H](NC(=O)CSc1nnc([C@@H](C)Oc2ccc(C(C)(C)C)cc2)n1C)c1ccccc1 20551351 DQVMIGCSEMUEPH-ZWKOTPCHSA-N 452.624 5.222 0 50 JKAA CCCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)sc(C)c1-c1ccc(OC)cc1 20562499 YFGDDTLEFQMYCL-RTWAWAEBSA-N 484.017 6.695 0 50 JKAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Br)cc1)c1c(Cl)cccc1Cl 22014209 GAVAKQGBMOWOFT-UHFFFAOYSA-N 469.593 7.256 0 50 JKAA Brc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN23)cc1 25559686 FABVMXIOAKGBLA-XLIONFOSSA-N 474.152 6.047 0 50 JKAA Clc1ccc2c(c1)C1=C([C@@H](c3ccccc3Cl)O2)[C@H](c2ccccc2Cl)N2N=CNC2=N1 25575377 XEKPODRVPIHVCP-XZOQPEGZSA-N 481.770 6.451 0 50 JKAA C[C@@H](OC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C(=O)Nc1ccc(Cl)cc1Cl 221949534 DMVRUSSWTGALCL-FLACRIMWSA-N 475.210 5.598 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc(Br)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Cl)c1 230010148 ZDJLGAQDLXRNTG-PWRODBHTSA-N 483.749 5.154 0 50 JKAA CC(=O)O[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@H]2C(=O)O)C(=O)C1 248295692 XAJFPZPUIZSONS-KREOCCCCSA-N 462.671 6.283 0 50 JKAA Cc1cccc(OCC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)c1 253392320 AMBDXRWQYPLDNW-LONUOXMNSA-N 472.535 6.475 0 50 JKAA CN(C)C(=O)CN(Cc1ccc(Br)cc1)C(=O)C1(c2ccc(Cl)c(Cl)c2)CCC1 1875347029 PAEDYSHCSROCIT-UHFFFAOYSA-N 498.248 5.295 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc3cc(C)ccc3c2C)cc1 2050024893 GPRCVAXCRZZEIO-UHFFFAOYSA-N 465.553 6.231 0 50 JKAA CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1 2325814112 WPJAOHFPXGCVSV-HHHXNRCGSA-N 499.586 5.858 0 50 JKAA CCOc1ccc(CC(=O)Nc2c(C(=O)c3ccccc3)oc3ccc(OC)cc23)cc1OCC 719747 MYXNLPPYIOHKQP-UHFFFAOYSA-N 473.525 5.651 0 50 JKAA COc1ccc(NC(=O)c2ccccc2NC(=O)c2cccc(NC(=O)c3ccccc3)c2)cc1 1060385 JQFCSEOZUGCOGD-UHFFFAOYSA-N 465.509 5.452 0 50 JKAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1 1121895 CNPNLDJTLVPQDM-UHFFFAOYSA-N 474.607 5.672 0 50 JKAA Cc1ccc(SCc2cc(O)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 1218121 VPNCGLXXPNMPOR-UHFFFAOYSA-N 465.522 5.533 0 50 JKAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCC1(CCCCC1)C2 2273787 IJVIDJVOTAVTKD-UHFFFAOYSA-N 456.633 5.491 0 50 JKAA CC(C)COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)cc1 2769002 LHFVEQSJXVVIBI-UHFFFAOYSA-N 463.386 6.108 0 50 JKAA Cc1ccc2nc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)sc2c1 2864923 FPESIYVZTLKGIY-LJQANCHMSA-N 450.564 5.161 0 50 JKAA biogenic O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 2905346 TVNBASWNLOIQML-HKUPYCBJSA-N 463.217 5.152 0 50 JKAA aggregator,in-vitro O=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 2968231 RDQKTSMWNFHLAZ-UHFFFAOYSA-N 490.046 5.405 0 50 JKAA O=C(CSc1nnc(SCC(=O)Nc2cccc(Cl)c2)s1)Nc1cccc(Cl)c1 2990589 FEDNDYIZYSAXAH-UHFFFAOYSA-N 485.443 5.307 0 50 JKAA CN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)CSc2ccccc2)CC1 11786395 XVARQDHLKYVTFM-HHHXNRCGSA-N 459.659 5.156 0 50 JKAA O=C(c1ccco1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3ncccc3c2)CC1 11790442 YBIJDXOHXFTVSE-LJAQVGFWSA-N 479.624 5.956 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)CC2CCCC2)CC1 11838812 VSDYPXUQKWNSJS-DEOSSOPVSA-N 456.627 5.389 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 11870442 AGSXBOMIGAALDE-JYSHFMIGSA-N 458.627 5.383 0 50 JKAA Cc1ccc([C@@H]2Cc3c(C(=O)N(C)Cc4ccon4)c(=O)cc(C)n3-c3ccccc3S2)s1 12047846 FLXNNKDMGZLYGW-QHCPKHFHSA-N 477.611 5.166 0 50 JKAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3c3cccnc3)ccc2c1NC(=O)c1ccoc1 12135149 UPNCKRWUPSMWTC-HXUWFJFHSA-N 476.558 5.050 0 50 JKAA COc1cc2nc(-c3cc4c(c(OC)c3)OCCN(C(=O)CC3CCCC3)C4)cc(C)c2cc1OC 12148799 RRPCJQJOMHWVBZ-UHFFFAOYSA-N 490.600 5.537 0 50 JKAA Cc1ccc([C@H](C)CCN2CCC3(CC2)C(=O)N(CC(C)C)C(=O)N3Cc2ccccc2)o1 14743644 KVVINRUJOMAAJH-OAQYLSRUSA-N 451.611 5.037 0 50 JKAA Cc1ccc(-c2cc3c(c(OCCc4scnc4C)c2)OCCN(C(=O)[C@@H]2CCCO2)C3)s1 15067654 LGBQHQSBRALZFG-FQEVSTJZSA-N 484.643 5.010 0 50 JKAA COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(Br)cc1OCc1ccccc1F 16194889 JJFOCMKZSMEHJM-RGVLZGJSSA-N 497.320 5.273 0 50 JKAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)ccc1OCc1ccccc1Cl 16293005 CSMVNOPNQLNZEA-RUZDIDTESA-N 491.975 5.503 0 50 JKAA c1csc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@H]3CCOC3)C2)c1 67649517 BPJWHPALPVUNFY-FQEVSTJZSA-N 463.624 6.192 0 50 JKAA C[C@](Cc1ccc(Br)cc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 91252335 PSVZPFIZDGCWIL-RUZDIDTESA-N 480.358 5.374 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1C 100451182 WKJNHEHSYQCKHN-GJVGYNRESA-N 461.561 5.629 0 50 JKAA Brc1ccccc1-c1ccccc1[Si](c1ccccc1)(c1ccccc1)c1ccccc1 169816559 AWPVHCDMYRVGFH-UHFFFAOYSA-N 491.504 5.494 0 50 JKAA COc1ccc(NC(=O)COc2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)c2ccccc2)cc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c1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccccc2C)c1 328597605 HZBYJKVIVCAAAL-QFIPXVFZSA-N 469.404 5.606 0 50 JKAA COc1cc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc(OC)c1OC 409415623 UEVNFXONQKXVSJ-IBGZPJMESA-N 460.505 5.329 0 50 JKAA COc1ccc(Cl)c(N2CCN(C(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)CC2)c1 1776002844 HNRYJNKHEHDXMV-UHFFFAOYSA-N 484.984 5.159 0 50 JKAA CC(C)C(=O)Nc1ccc(C(=O)NCCc2c[nH]c3cccc(OCc4ccccc4)c23)cc1 1875316404 OAPNNRWCMRXPJC-UHFFFAOYSA-N 455.558 5.314 0 50 JKAA CCOc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)cc1C(C)(C)C 1875323038 UECKRMABLWQHGD-UHFFFAOYSA-N 471.450 5.201 0 50 JKAA C[C@@H](CC1CCCCC1)C(=O)N1CCC[C@@H](C2CCN(c3ncnc4ccsc34)CC2)C1 1875337884 IHQNHNIWNGKTBH-SIKLNZKXSA-N 454.684 5.753 0 50 JKAA CC(=O)N[C@H](CC(=O)N(C)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1875346869 NYSHPLSQZHIADI-HSZRJFAPSA-N 489.830 6.462 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 647044 LQNJLSFQQYKHKF-IAGOWNOFSA-N 483.321 5.823 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1 990476 BHAMCCHTKMXXMD-UHFFFAOYSA-N 452.304 5.050 0 50 JKAA COc1cc(/C=C/C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc(OC)c1OC 1150564 OWZYDKNYSSRVSK-FMIVXFBMSA-N 451.906 5.249 0 50 JKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(Br)ccc1Cl 2062386 JBNDIBQRCDPVNQ-UHFFFAOYSA-N 457.780 6.940 0 50 JKAA COc1cc2c(-c3ccccc3C)nc3c(c(-c4ccccc4)nn3-c3ccccc3)c2cc1OC 2063276 NZDFXENAPISAQH-UHFFFAOYSA-N 471.560 7.233 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cccc23)cc1 2079336 HIDVOQGDFRAOFW-SFHVURJKSA-N 488.381 6.709 0 50 JKAA Cc1c(C(=O)OC(C)C)sc(NC(=O)C(c2ccccc2)c2ccccc2)c1C(=O)OC(C)C 2081544 PHFPKXGOFFGPCL-UHFFFAOYSA-N 479.598 5.958 0 50 JKAA Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(=O)NC3CCCCC3)o2)cc1 2721671 GZXOHJFHJUTQEY-UHFFFAOYSA-N 484.643 5.332 0 50 JKAA O=C(NC(=S)Nc1ccccc1Br)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2726774 HVCGBSMTNNIFRE-UHFFFAOYSA-N 496.817 6.445 0 50 JKAA COc1cccc(OCCOc2c(Cl)cc(/C=C3/N=C(c4cccs4)OC3=O)cc2OC)c1 2822377 YFSAMGVVYGKEDO-XDHOZWIPSA-N 485.945 5.221 0 50 JKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1 2882829 CVBWOTUPQMCKRL-UHFFFAOYSA-N 470.765 6.092 0 50 JKAA O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1ccc(Br)cc1 2883018 GFQNWKJLSYSTGO-UHFFFAOYSA-N 462.343 6.447 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)C(c1ccccc1)c1ccccc1 2982857 VBLZXAFTUPUBLP-UHFFFAOYSA-N 452.941 7.227 0 50 JKAA Brc1ccc(C2=NN(c3cccc(Br)c3)[C@@H](c3ccccc3)C2)cc1 8386456 VYEUAWBRZRFLGN-OAQYLSRUSA-N 456.181 6.567 0 50 JKAA C[C@H](O)c1cccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)c1 8444407 CTQREKOBNCIRTE-PSOPSSQASA-N 470.904 5.564 0 50 JKAA CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3nc2s1 8592896 HTTXJMJWIJYUAP-INIZCTEOSA-N 469.570 5.101 0 50 JKAA aggregator O=C1Nc2ccc(Br)cc2[C@@]12Oc1ccc(Cl)cc1[C@@H]1CC(c3ccco3)=NN12 8798561 FMDWZUMVTLZOKW-LAUBAEHRSA-N 470.710 5.044 0 50 JKAA O=S(=O)(c1ccc(N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccccc2)cc1)C(F)F 13550212 GMWODJNVUONHEQ-NRFANRHFSA-N 491.357 5.801 0 50 JKAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(N[C@@H]3CCCC(C)(C)C3)cnc21 14541007 JCTMLYGHECTBAL-HXUWFJFHSA-N 492.620 5.031 0 50 JKAA COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NC1CCCC1)C3 14966550 OBVONQGFEWZXNR-IBGZPJMESA-N 459.615 5.058 0 50 JKAA O=C(/C=C/c1ccccc1Cl)N(Cc1ccc(OC[C@H]2CCCO2)cc1)Cc1cccnc1 14979046 OZYVTCQMCVVJTM-IGQYLQMFSA-N 462.977 5.535 0 50 JKAA COc1cccc(C[C@H](C2CCN([C@@H]3CCc4ccccc4C3)CC2)N(C)C(=O)c2ccco2)c1 15000044 UVFDRRJQBBWETJ-IXCJQBJRSA-N 472.629 5.241 0 50 JKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1 17265382 UPWJSAWHYOZYGI-URXFXBBRSA-N 481.777 6.163 0 50 JKAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 18156105 XJESGUOVKGXOEP-IAGOWNOFSA-N 465.764 5.379 0 50 JKAA Cc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2I)cc1 22135331 UPZIUOWRVDSGEQ-RCCKNPSSSA-N 482.321 5.009 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3=O 25553416 RYQLPEIHPPIGFM-MZBNVHBLSA-N 454.695 7.305 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12 25576134 PPFYGVCVCVQHNO-UHFFFAOYSA-N 480.951 6.729 0 50 JKAA Fc1ccc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)cc1F 55154094 SYSSBGATRTXXKP-HXUWFJFHSA-N 494.563 5.804 0 50 JKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F 95680473 OHKBOEWLASAFLW-FJWDNACWSA-N 484.521 5.533 0 50 JKAA in-vitro c1ccc(C[Si](Cc2ccccc2)(Cc2ccccc2)c2cccc(Oc3ccccc3)c2)cc1 169817255 OLUXVQGNXBPIOW-UHFFFAOYSA-N 470.688 7.480 0 50 JKAA COc1ccc([C@@H]2[C@@H]3C(=O)c4ccccc4[C@]3(O)[C@](O)(c3ccccc3)[C@@H]2c2ccccc2)cc1 248246509 MHKQZXSVQZIDFQ-JQLXDTMTSA-N 462.545 5.164 0 50 JKAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1 252512669 UKENGNMTXGKIDG-SFLKJKAKSA-N 460.980 6.163 0 50 JKAA Cc1csc(C2=C(O)CN(C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]43)C2=N)n1 253529906 DJRKITNSJBJXKM-KEKPKEOLSA-N 463.691 6.847 0 50 JKAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCCc2ccccn2)cc1 1857526586 NBSZUMWSQHVKIW-UHFFFAOYSA-N 482.536 5.128 0 50 JKAA O=C(c1ccc(CCC(F)(F)F)cc1)N1CC[C@H](c2cn(C[C@H]3CCC=CCCC3)nn2)C12CC2 1875337911 IXLXLGWQRPDXPI-JTHBVZDNSA-N 486.582 6.072 0 50 JKAA O=C(N[C@@H]1CN(C(=O)c2ccc(Cl)cc2F)CCc2ccccc21)c1ccc(Cl)cc1Cl 1875347445 UURAWZDNQVLTBR-JOCHJYFZSA-N 491.777 5.956 0 50 JKAA O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)N[C@H](CN1CCCC1)c1ccccc1 2325850178 OGONAMXMDCRBIF-XMMPIXPASA-N 496.533 5.916 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(OC)ccc4OC)cc3n2)s1 653863 DODHQXUSZDHGPC-UHFFFAOYSA-N 476.480 5.309 0 50 JKAA COc1ccc2ccccc2c1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(Br)cc1 823183 BUEVHDBHDZXJTM-NRFANRHFSA-N 482.403 5.042 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)CCC5)c3N2)cc1OC 1068083 GLJCAUULMCIKRG-SIKLNZKXSA-N 486.494 5.302 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc1Cl 1760738 KEQZCYBEIYFSCH-UHFFFAOYSA-N 488.059 6.376 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC(C)C)cc1)N(C(C)=O)c1ccccc1-2 2094921 OXGAUNCOVFKYSN-DEOSSOPVSA-N 464.591 5.662 0 50 JKAA Cc1ccc(-c2nc(NC(=O)c3cccc(COc4ccc(Br)cc4)c3)sc2C)cc1 2112620 MOUWDRYTMWFWQP-UHFFFAOYSA-N 493.426 7.021 0 50 JKAA O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1 2383308 RGNPBRKPHBKNKX-UHFFFAOYSA-N 461.145 5.470 0 50 JKAA biogenic,in-vitro CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1 2836656 OMEKTTGLFLCIFG-UHFFFAOYSA-N 461.743 6.353 0 50 JKAA CC(C)(C)c1cc(CN2CCC(O)(c3ccc(Br)cc3)CC2)cc(C(C)(C)C)c1O 2893998 HELGZVUPGSJPHA-UHFFFAOYSA-N 474.483 6.233 0 50 JKAA O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cccc(Cl)c1Cl 2982945 ZMOHYTDURDCMAW-UHFFFAOYSA-N 462.130 6.816 0 50 JKAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 3130845 PZUKMJONTMRYDY-OAHLLOKOSA-N 485.651 5.715 0 50 JKAA c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2 3960761 HZWVJPDDZQOYGA-UHFFFAOYSA-P 494.642 6.202 0 50 JKAA aggregator,in-vitro CC(=O)Oc1ccc(C(=O)Nc2ccc(-c3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)cc2)cc1 5917074 WUNLQNCDCNTZJD-UHFFFAOYSA-N 475.504 5.639 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2Cl)cc1 9168007 TZIHXXJSSDTWTL-FYYLOGMGSA-N 469.766 6.353 0 50 JKAA COc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2ccc(OC)cc2)cc1 9307704 CSXXDBGKMNPNJV-UHFFFAOYSA-N 471.560 7.143 0 50 JKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1 9662962 WTRWOUZCKPAITB-JOCHJYFZSA-N 485.628 5.488 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)/C=C/c2cccc(F)c2)CC1 12037266 OYOXZRYHYYYWSO-JZILDOMLSA-N 492.566 5.502 0 50 JKAA CCCCN(Cc1ccccc1)C(=O)c1cc(NC(C)=O)c2c(c1)ncn2CCc1ccccn1 12154816 ZRAILTSMQMZTAH-UHFFFAOYSA-N 469.589 5.075 0 50 JKAA O=C(OCc1c(F)cccc1Cl)c1cccc(-c2nnn(Cc3c(F)cccc3Cl)n2)c1 12428666 JFEHDZCTIWSJGR-UHFFFAOYSA-N 475.282 5.330 0 50 JKAA Cc1cccc(OS(=O)(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)c1 12462865 LUACUFUIIPNBNK-UHFFFAOYSA-N 473.476 5.602 0 50 JKAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1C 13153042 ATJFGNRGMYXZLM-RTBURBONSA-N 487.383 5.026 0 50 JKAA O=C(N(Cc1cc2ccc(F)cc2nc1N1CCOCC1)C1CC1)C1(c2ccc(Cl)cc2)CC1 14887689 KJVAWHYCSAMRBG-UHFFFAOYSA-N 479.983 5.087 0 50 JKAA Cc1ccccc1C[C@@H](C1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)N(C)C(=O)C1CCC1 14888436 RRXSAJHNZYXELP-VWLOTQADSA-N 471.016 5.510 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc(F)cc2)CC1 14963272 MHTMESMJSGUOQP-AREMUKBSSA-N 452.545 5.462 0 50 JKAA CCC(CC)C(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 14965007 IQEYBJWQHIIELW-NRFANRHFSA-N 465.615 5.893 0 50 JKAA Cc1c(C(=O)N[C@H](C)c2nccs2)sc2ncnc(NCc3cc4ccccc4s3)c12 14992554 APLFGICGUZHURX-CYBMUJFWSA-N 465.629 5.774 0 50 JKAA Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)Cc3ccc(F)cc3)c(-c3cccs3)nc2c1 14997237 LBXMDHOGIWOTBF-XMMPIXPASA-N 474.601 6.161 0 50 JKAA Cc1ccc(-c2cc3c(c(OC[C@H]4CCCCO4)c2)OCCN(C(=O)Cc2ccc(F)cc2)C3)s1 15072818 NAPJBIFFHZILBK-XMMPIXPASA-N 495.616 5.774 0 50 JKAA OC(C/C=C\n1ncnc1C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 15776519 XMRDQUCNZLLDOQ-QRVIBDJDSA-N 473.576 5.359 0 50 JKAA O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 15799817 HFEVSFIXOYRSHU-UHFFFAOYSA-N 468.765 5.861 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3OC)nc21 20603245 XKYPCNGDTNZHLX-UHFFFAOYSA-N 455.486 5.455 0 50 JKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3nn(Cc4ccccc4Cl)cc3Cl)sc21 20616647 MELNOQJCSHNSHX-UHFFFAOYSA-N 474.295 5.458 0 50 JKAA COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)COc1ccc(F)cc1 22064167 XDDFSJLYTBDBDH-UHFFFAOYSA-N 491.302 5.189 0 50 JKAA C[C@@](Cc1ccc(Br)cc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 91252337 PSVZPFIZDGCWIL-VWLOTQADSA-N 480.358 5.374 0 50 JKAA CCc1ccc(N2C(=O)C[C@@H](Sc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)C2=O)cc1 100115797 NYZKEPSXWQDKDK-JOCHJYFZSA-N 473.985 5.937 0 50 JKAA COc1ccc(Br)cc1[C@@H]1Sc2ccccc2N=C2C1=C(O)c1ccccc12 101429180 YGTYJJWVABBPMV-QHCPKHFHSA-N 450.357 6.708 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(C(C)C)cc2)cc1 239347241 MNCKKNOJCPHPIY-BDYUSTAISA-N 491.429 7.214 0 50 JKAA CC(C)(C)C1=C[C@]2(C(C)(C)C)[C@@H]1[C@H]1C=C[C@H]2n2c(=O)n([C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 248342401 YCUICLKUNQFEOC-LZMULYOGSA-N 451.655 5.499 0 50 JKAA COc1ccc([C@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1O 254382010 VCMBEXOPWDHANP-OXJNMPFZSA-N 494.540 5.029 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)C(=C3CC[C@@]2(O)C1)CC[C@@H]4[C@H](C)CC[C@H](C)C(C)C 257350164 VFKGROIRTKLJCN-IVFFSPCOSA-N 458.727 7.465 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@]5(O)[C@@]4(C)CC[C@H]32)C1 257357039 LSTPNGHBHSKIKM-NLHNBDOTSA-N 472.666 5.400 0 50 JKAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)CSc1nc2ccc(Cl)cc2[nH]1 407947193 FEMFJOGAPTXKLR-UHFFFAOYSA-N 482.915 5.356 0 50 JKAA COc1ccc([C@@H]2[C@H](c3nc(-c4cccc(F)c4)no3)CCC(=O)N2c2ccc(OC)cc2)cc1 904536241 DZSZBWUXSCLTCK-ILBGXUMGSA-N 473.504 5.545 0 50 JKAA Cc1nc(C(C)(C)C)[nH]c(=N[C@@H]2CCC[C@@H]3CN(C(=O)C(C)(C)C4CCCCC4)C[C@@H]32)c1C 1875338076 NDOBBDABIIVDNA-AKIFATBCSA-N 454.703 5.458 0 50 JKAA COc1ccc(Cc2nc(-c3cncc(N4CCCC4=O)c3)n(-c3ccc(C(C)C)cc3)n2)cc1F 1875349355 UQGSGJZCFQMMIM-UHFFFAOYSA-N 485.563 5.318 0 50 JKAA C[C@@H](CC(=O)NC1CCN(C(=O)C[C@@H](C)c2ccc(F)c(F)c2)CC1)c1ccc(F)c(F)c1 1875378793 KFUGXRVXYNLYIO-JKSUJKDBSA-N 464.503 5.038 0 50 JKAA CCc1ccc(Oc2coc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3c2=O)cc1 950753 MEHHSMRTXWKBRX-UHFFFAOYSA-N 476.481 5.393 0 50 JKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)c1C 1077547 QACAURZPPZPIOH-UHFFFAOYSA-N 482.911 6.029 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 1117074 SHKITGOCTRQMCU-SECBINFHSA-N 464.374 5.494 0 50 JKAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N1 1159653 QVIHHRVCFCPYBR-AREMUKBSSA-N 482.515 5.050 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 1172236 BDKJGHBRRZOWHQ-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA COc1ccccc1NC(=S)N[C@@H](NC(=O)Cc1cccc2ccccc12)C(Cl)(Cl)Cl 1232975 IWZSLWSTHQQJDP-HXUWFJFHSA-N 496.847 5.190 0 50 JKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cccc2ccccc12 1819553 HLFFEDNTIYCSGS-UHFFFAOYSA-N 463.649 7.653 0 50 JKAA c1ccc(-c2oc3ncn4nc(COc5cccc6ccccc56)nc4c3c2-c2ccccc2)cc1 2060289 NZAUUAGRKMYAAV-UHFFFAOYSA-N 468.516 6.937 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2370903 MPBDEJFHXBKQNU-UHFFFAOYSA-N 490.604 6.110 0 50 JKAA O=C(O/C(=C/c1nc2ccccc2n1-c1ccccc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 3876655 XMLCYNTZKUGWDD-NLRVBDNBSA-N 485.370 7.687 0 50 JKAA COc1ccc(CCNC(=O)CCc2ccc(OCc3ccccc3)cc2)cc1OCc1ccccc1 4566027 BMHKIRBTAZFUBO-UHFFFAOYSA-N 495.619 6.145 0 50 JKAA CN(Cc1nc(-c2ccccc2)cs1)C(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11783118 WYQXGMLQKOLACQ-LJAQVGFWSA-N 483.637 5.593 0 50 JKAA COc1ccc(OC)c2nc(-c3ccc(C)cc3)c(CN(CCN(C)C)C(=O)c3ccco3)cc12 11912628 CBYDRDNDCNZZMA-UHFFFAOYSA-N 473.573 5.024 0 50 JKAA COc1cccc(CCNC(=O)[C@@H]2CC23CCN(Cc2ccc(-c4ccccc4)cc2)CC3)c1 11998369 PXMADMQQKUBIIV-NDEPHWFRSA-N 454.614 5.323 0 50 JKAA O=C(c1ccccc1F)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12152083 YNAKBAZWNBGATJ-UHFFFAOYSA-N 458.508 5.824 0 50 JKAA CO[C@H](c1ccc2c(c1)CN(C(=O)CCc1ccc3c(c1)OCO3)CCO2)C1CCCCC1 12218342 CDYURCLABFVPIO-MHZLTWQESA-N 451.563 5.037 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc([C@@H](C)O)cc4)c(Cl)c3N2)cc1 12383700 HDWPAJWJBOYYBC-UUWFMWQGSA-N 494.901 5.511 0 50 JKAA O=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CC[C@H](c2ccccc2)C1 15226372 GIHBZHPARCNNGI-NRFANRHFSA-N 472.552 5.775 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 15227330 FEUYXIQOQMIDCA-WIOPSUGQSA-N 493.357 5.219 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)cc1OC 19878914 QTQHUIKNHHTUDU-GBXCKJPGSA-N 455.341 6.253 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN12 19893796 NFNSAINBUNLRDQ-REWPJTCUSA-N 457.744 6.399 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 25579285 ABQQBECRCWWZNQ-SQJMNOBHSA-N 495.373 5.717 0 50 JKAA CCNC(=O)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1Cc1ccccc1Cl 32534913 VWDIORIIJULSNE-NVQXNPDNSA-N 464.009 5.001 0 50 JKAA CCOC(=O)c1ccc2c(c1)c1c(n2CCN(Cc2ccccc2)Cc2ccccc2)C(=O)CCCC1 55455706 SSHKUAMKLXSIDI-UHFFFAOYSA-N 494.635 6.430 0 50 JKAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 100072232 ARDUKWUXPGGMNO-CNXCYTMISA-N 471.478 6.129 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1Cl 100450417 SDQQJNYUCIGCKY-QAQXJPMASA-N 481.979 5.974 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(Br)cc1)O2 100726719 UXDSATGWDPNBSY-UNMCSNQZSA-N 474.185 6.998 0 50 JKAA CC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccc(F)c(Cl)c1 170614091 MEDKTXZPXAYNQZ-QHCPKHFHSA-N 494.353 6.751 0 50 JKAA CN(C)c1cccc(C2=NN(C(=S)NCc3ccccc3)[C@H](c3ccc(Br)cc3)C2)c1 225498583 PSQGQQLYRGBGLC-DEOSSOPVSA-N 493.474 5.741 0 50 JKAA Cc1c([C@H]2CCC(=O)N2Cc2cccs2)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1C 334163340 PDFIRBVQAQIYGK-XMMPIXPASA-N 483.593 5.208 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc(Cl)cc3Cl)C2=C1O 409415564 PRWFKUGIJMRYRK-QHCPKHFHSA-N 482.411 6.844 0 50 JKAA O=C(OCC1c2ccccc2-c2ccccc21)N1CC[C@](C(=O)O)(c2cccc(Br)c2)C1 1857780163 PGJILKVHNBLKAK-AREMUKBSSA-N 492.369 5.426 0 50 JKAA COc1ccc(CN=c2[nH]nc(SCc3nc4cc(F)ccc4n3-c3ccccc3)s2)cc1 1875342331 LKESTIRVGBBVAX-UHFFFAOYSA-N 477.590 5.351 0 50 JKAA Cc1ccc([C@]2(c3ccccc3)NC(=O)N(C[C@H](O)c3ccc(Cl)c(Cl)c3)C2=O)cc1C 1875346597 IOUNAIMYQGQQDK-DHLKQENFSA-N 469.368 5.139 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CC[C@@H](C(C)(C)C)C2 644027 SBXNVXOXNRYLOQ-GFCCVEGCSA-N 454.514 5.661 0 50 JKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1cccc(Br)c1 989853 GJJHPHBPJPHHHF-QHCPKHFHSA-N 470.750 5.110 0 50 JKAA Cc1nc2c(oc3nc(-c4ccoc4)c4c(c32)CC(C)(C)OC4)c(-c2ccccc2)c1C(=O)O 1132109 NRMNDLYLQKKHMH-UHFFFAOYSA-N 454.482 6.161 0 50 JKAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3ccc(Br)cc3)cc2)cc1 1136159 UXCKDUSNYYMTOT-UHFFFAOYSA-N 459.361 5.088 0 50 JKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc(Br)cc1 1180218 STGMVOLKNFCREN-UHFFFAOYSA-N 467.348 5.088 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1OC 1207211 OVXFCNBRCPUMGT-UHFFFAOYSA-N 459.329 5.444 0 50 JKAA CC(C)Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 2128444 YLOUDHOWSVFNEP-UHFFFAOYSA-N 468.932 6.004 0 50 JKAA CCOC(=O)CN1C(c2cccc(Cl)c2)=Nc2ccc(Br)cc2[C@H]1c1ccccc1 2288648 DIWVZUDKMGEALZ-HSZRJFAPSA-N 483.793 6.149 0 50 JKAA Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccccc2)c1 2507713 DWZUSKSZOJPDHW-UHFFFAOYSA-N 482.531 6.301 0 50 JKAA O=C(CSc1nnc(NC(=O)CCc2ccccc2)s1)Nc1cc(Cl)cc(Cl)c1 2860794 HTSDFHGJUMSWQK-UHFFFAOYSA-N 467.403 5.147 0 50 JKAA Cc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 2861929 BNIBAJAEDVVHGH-JOCHJYFZSA-N 494.772 6.263 0 50 JKAA O=C(c1cc2c(cc1F)O[C@@](c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1 3938493 VUCKSZWMRCSPME-DEOSSOPVSA-N 492.305 5.417 0 50 JKAA in-vitro COc1cccc(C[C@H](C2CCN(C(=O)CCc3ccccc3)CC2)N(C)C(=O)c2ccsc2)c1 11963950 RPXXALWRECDSES-HHHXNRCGSA-N 490.669 5.311 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1 12038868 QJZGYTPTSRYCGM-DEOSSOPVSA-N 490.698 5.591 0 50 JKAA O=C(NC(NCCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1 12428702 AJAZPQKDVMCPBB-UHFFFAOYSA-N 482.896 6.087 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2ccc3ncccc3c2)CC1 14996948 QEKNMULRQFTLAR-HHHXNRCGSA-N 488.031 6.077 0 50 JKAA O=c1c2c3c(sc2nc(SCc2ccc(F)cc2Cl)n1Cc1ccncc1)CCCC3 20436017 JDRMLLKDAJJMRD-UHFFFAOYSA-N 472.010 5.865 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5CC(C)(C)CC[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 25549477 UMRPOGLIBDXFNK-BLVQJACPSA-N 468.766 8.740 0 50 JKAA COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)c1 25582251 ASFNMKMZGBKNTR-QPPBQGQZSA-N 455.341 6.253 0 50 JKAA COc1cc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc(OC)c1OC 25582808 SOYOSLDVAPNUTJ-GAJHUEQPSA-N 456.951 5.670 0 50 JKAA CCCCC[C@@H]1CC=C(c2ccc(-c3ccc(C4=CC[C@H](CCCCC)CC4)cc3)cc2)CC1 71785188 NJERGHZNRJMRKV-HNRBIFIRSA-N 454.742 10.881 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H]([C@@H]1C[C@@H]3C(=CCCC3(C)C)C[C@H]1C)Nc1ccccc1-2 239302822 FPKKCOFAXQYIMC-FGSUIDRYSA-N 464.679 6.970 0 50 JKAA biogenic CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)N2c2ccc(Cl)cc21 252346948 MADIIQGSOCQSKO-CIAFKFPVSA-N 483.395 5.389 0 50 JKAA CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@@]12C 257520681 QFPLAAZRZNKRRY-IMJUUJEHSA-N 454.695 7.320 0 50 JKAA biogenic COc1cc([C@@H]2CC(c3c(O)oc(C)cc3=O)=Nc3ccccc3S2)cc(OC)c1OC 409414327 TUTBQMADGXJOPA-NRFANRHFSA-N 453.516 5.038 0 50 JKAA Cc1cc(NC(=O)c2ccccc2I)sc1C(=O)N[C@H](C)c1ccccc1 409952568 XWLBXRZVMWBXHE-CQSZACIVSA-N 490.366 5.404 0 50 JKAA COCc1nc(C[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)n(-c2c(C)cc(C)cc2C)n1 1875347375 MVYJVQGFOLWFDK-QHCPKHFHSA-N 476.621 5.243 0 50 JKAA O=C(C[C@H](c1ccccc1)c1ncc[nH]1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2325853831 CZDREIFCRYTHOP-JOCHJYFZSA-N 478.474 5.842 0 50 JKAA CC(=O)Nc1ccc(C(=O)n2c(S[C@@H](C)C(=O)c3ccc(Cl)cc3)nc3c2CCCC3)cc1 623329 CPIIAXOKDAAUEP-HNNXBMFYSA-N 482.005 5.426 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(Cl)cc2)cc1 659741 AMEXFBGPLLRFKD-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA CCOc1cc(-c2nc3c(c(C)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)ccc1O 848438 JMBYJSNLMSNUAN-UHFFFAOYSA-N 455.514 5.671 0 50 JKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 865724 ZZSNEPSTXMXURG-DOMZBBRYSA-N 476.402 5.756 0 50 JKAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 1055946 HUBCOMIQESUITJ-UHFFFAOYSA-N 468.884 5.193 0 50 JKAA O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1122575 JUBQHZBZNMRFAY-AREMUKBSSA-N 461.473 5.268 0 50 JKAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)cc1 1143096 CGKFJBQDQGPISQ-UHFFFAOYSA-N 485.915 6.175 0 50 JKAA O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)c1ccccc1 1146696 FCQHZVZAUCIRIJ-JAIQZWGSSA-N 458.322 6.173 0 50 JKAA O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CC[C@H](c2ccccc2)C1 1163426 ALAOGZCWAGPSFY-IBGZPJMESA-N 482.634 7.108 0 50 JKAA CCOc1ccc(-c2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)c3ccccc3n2)cc1 1199860 KWBPXIULANXQDB-UHFFFAOYSA-N 462.933 6.223 0 50 JKAA O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)C(c1ccccc1)c1ccccc1 1750943 CJVWZCGJEGHMTC-UHFFFAOYSA-N 453.394 6.811 0 50 JKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2171712 FFJCKFLGYWMDER-UHFFFAOYSA-N 454.140 7.175 0 50 JKAA Cc1cc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c(Cl)c1 2261424 GORJAXYWUNPAMV-UHFFFAOYSA-N 484.408 6.040 0 50 JKAA COc1ccc(-c2nnc(SCc3ccccc3)n2-c2cccc(C(F)(F)F)c2)cc1OC 2586481 MYBDROQMRSDWFA-UHFFFAOYSA-N 471.504 6.263 0 50 JKAA CCC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)s4)nc4ccccc34)c2C(N)=O)C1 2737054 YYKIYRAZJLBRJE-MRXNPFEDSA-N 489.666 6.589 0 50 JKAA COc1ccc(-n2c(S)nnc2-c2ccc(COc3ccc(C(C)(C)C)cc3)o2)c(OC)c1 2793432 HYKJGNCXOXVGET-UHFFFAOYSA-N 465.575 5.710 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc(Cl)cn6)cc5)nc4c23)C1 2798205 PZMPTAQXEHGUDS-KRWDZBQOSA-N 477.037 6.055 0 50 JKAA COc1cccc(/C=C2/N=C(c3cccs3)OC2=O)c1OCCCOc1ccc(Cl)c(C)c1 2822046 FDGCXINEVJXYNP-HMMYKYKNSA-N 483.973 5.911 0 50 JKAA O=C(Nc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)cc1)c1cccc(Cl)c1 2832690 OYWZGGFTFDJCKZ-UHFFFAOYSA-N 478.788 6.026 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1)Nc1ccccc1Cl 2838456 KMRSUAQQVLMHBA-UHFFFAOYSA-N 473.360 6.111 0 50 JKAA COc1cccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)c1 2933776 WMTGBCOTQKLPBI-UHFFFAOYSA-N 457.711 6.172 0 50 JKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(CC)ccc4o3)c2)c1 2985287 LQLSRSHPGLXHTK-UHFFFAOYSA-N 479.989 6.236 0 50 JKAA Cc1ccc(N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c(C)c1 3122769 OKPPVDMYNLMNIJ-MRXNPFEDSA-N 450.591 5.604 0 50 JKAA O=C(NCCCCCCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 5496977 ADINJXAKUCNIRG-UHFFFAOYSA-N 496.780 6.772 0 50 JKAA O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccc(F)cc2)c2cc(N3CCCCC3)c(F)cc12 8596292 OQSLOUQRVIUDDE-UHFFFAOYSA-N 494.563 5.151 0 50 JKAA Cc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)C2CCN(Cc3ccccc3)CC2)cc1C 8831069 VHCJLTKZUYRSNK-UHFFFAOYSA-N 471.601 5.731 0 50 JKAA O=C(Cc1ccccc1)Nc1ccc(-c2nc3cc(NC(=O)Cc4ccccc4)ccc3[nH]2)cc1 8969833 IHEPPWCSCVRWJV-UHFFFAOYSA-N 460.537 5.592 0 50 JKAA CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 9833573 PYMUACCUAOWONC-FQEVSTJZSA-N 474.582 5.204 0 50 JKAA biogenic COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 9892071 MOENFRMPSSLFIS-UHFFFAOYSA-N 488.421 6.406 0 50 JKAA COc1ccccc1NC(=O)[C@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 12030704 KFHWENQBDMFWCM-HXUWFJFHSA-N 450.966 5.849 0 50 JKAA COc1ccc(CSc2nnc([C@H](Cc3ccccc3)NC(=O)c3cccc(Cl)c3)n2C)cc1 12218174 JBQOQJGSLDBOEG-QHCPKHFHSA-N 493.032 5.483 0 50 JKAA CSc1ccc(C[C@]2(CCC(=O)NCC[C@@H](c3ccc(F)cc3)c3ccco3)CCC(=O)N2)cc1 12279161 YENFJUOFBKHZHD-CUBQBAPOSA-N 494.632 5.451 0 50 JKAA Clc1ccc(/C=C/c2nc3ccccc3nc2OCc2c(Cl)cccc2Cl)c(Cl)c1 12360397 WPXZHYJAJUVXKR-PKNBQFBNSA-N 476.190 7.993 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc(Cl)c2)cc1 34882974 XMIILQIRQFSVGO-UNMCSNQZSA-N 457.730 6.484 0 50 JKAA CCCNC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccc([N+](=O)[O-])c1)CCC2 211084992 SLTVTELTAWPTRI-VXNZKSKFSA-N 473.529 5.091 0 50 JKAA Clc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(I)ccc1-2 215874002 UPHHOQYTUCJZMY-UHFFFAOYSA-N 478.760 7.308 0 50 JKAA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3cccs3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 238937410 VDJMILZIOPAUCW-GUDVDZBRSA-N 478.879 5.471 0 50 JKAA CCCC[Sn](CCCC)(CCCC)c1scnc1Br 242554603 MOEHWSOBUZSKOI-UHFFFAOYSA-N 453.078 5.962 0 50 JKAA CC(=O)[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)CC12OCCO2 253609162 CSGPPACKYFYUOT-GYYFXZKRSA-N 472.754 7.666 0 50 JKAA CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@](=O)(Nc1cccc2ccccc12)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 263621495 AURQQPUWEPUOFA-HSISSADASA-N 499.676 9.315 0 50 JKAA Cc1cc(C)nc(Nc2cccc(C(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)c2)n1 1775971835 OOKPGBFGMXPLDA-RUZDIDTESA-N 491.595 5.007 0 50 JKAA C[C@H](NC(=S)N[C@H](c1ccccc1)[C@@H](c1ccccc1)N(C)C)c1cccc2ccccc12 1848349958 FXSOKGPCLADBQO-GJJMEYSYSA-N 453.655 6.409 0 50 JKAA C[C@@H](c1cc(Cl)ccc1Cl)n1cc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CC3)nn1 1875337022 PFYLAUVMJZQEHD-AWEZNQCLSA-N 459.377 6.159 0 50 JKAA COc1ccc(-c2oc3c(ccc4cccnc43)c2CC(=O)NCCc2c[nH]c3ccccc23)cc1 2049252003 OCZPVEHKEZNNPO-UHFFFAOYSA-N 475.548 6.039 0 50 JKAA O=C(Nc1cccc(NC(=O)c2cc3cc(Cl)c(Cl)cc3[nH]2)c1)c1cnc(O)c(F)c1 2325877779 ZVPDPIHBRIDVFP-UHFFFAOYSA-N 459.264 5.219 0 50 JKAA COc1ccc(OC)c([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)c1 632258 ZJJNHZGAFXYTGY-JWQCQUIFSA-N 472.932 5.161 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)N(CC)CC)c1C 657147 CUOXDHYYSKIVGS-UHFFFAOYSA-N 457.379 5.274 0 50 JKAA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 1120813 XEROWSGTYYOIKD-UHFFFAOYSA-N 470.904 5.280 0 50 JKAA CCOc1cc(OCC)c(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1Br 1137015 XIPXCCRURNOPSI-ODLFYWEKSA-N 478.364 5.496 0 50 JKAA O=C(CSCc1nc2ccccc2n1Cc1ccccc1)Nc1ccc2c3c(cccc13)CC2 1147953 ABNCYYJDKRVZHG-UHFFFAOYSA-N 463.606 6.208 0 50 JKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(Br)cc1 1777356 QHQRFLOCBFHNNU-UHFFFAOYSA-N 492.485 7.263 0 50 JKAA CCOC(=O)C1=C[C@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1ccccc12 1844081 JTMIWUFMGPXKIN-JOCHJYFZSA-N 461.630 5.376 0 50 JKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OCC(=O)Nc3cc(C)ccc3C)ccc2c1=O 1916218 WYAMWDONGIWDSU-UHFFFAOYSA-N 497.469 6.122 0 50 JKAA CC(C)(C)c1ccc(C(=O)N[C@H](Nc2cccc(C(F)(F)F)c2)C(Cl)(Cl)Cl)cc1 2068940 DXNHWFVJBKNUHL-KRWDZBQOSA-N 467.746 6.541 0 50 JKAA Clc1ccccc1CSc1nnc2c(n1)O[C@H](c1ccccc1Cl)Nc1ccccc1-2 2087056 DYYKIZUPZUVPCB-OAQYLSRUSA-N 467.381 6.641 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCCC2 2107778 VCABRFMZAGPCQB-UHFFFAOYSA-N 496.539 5.703 0 50 JKAA CCOC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccc(CC)s2)nc2ccccc12 2112175 YQRYTPAOCGLXBT-UHFFFAOYSA-N 450.585 6.325 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1-2 2187846 JZLLFNKFHBPFBZ-DEOSSOPVSA-N 456.571 6.123 0 50 JKAA CCOc1ccc(-n2c(SCc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 2393761 FFGFQZJDNRXQSV-UHFFFAOYSA-N 456.489 6.096 0 50 JKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1cccc(Cl)c1 2394682 LRFVRFKUJJUTGZ-UHFFFAOYSA-N 458.395 6.397 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cccnc1 2396078 LQXQHRHIUVXKQO-UHFFFAOYSA-N 475.418 5.128 0 50 JKAA COc1ccc(NC(=O)c2c(-c3cccs3)csc2NC(=O)CSc2ccccc2)cc1 2421456 XXOGHQURKRLUDE-UHFFFAOYSA-N 480.636 6.468 0 50 JKAA COC(=O)c1c(NC(=O)c2csc3c2CC[C@@H](C)C3)sc2c1-c1ccc(OC)cc1CC2 2730336 JJWYNZBTKDANPW-CYBMUJFWSA-N 467.612 5.748 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)sc(C)c1C 2736331 LKGQQBXVCGBKKX-UHFFFAOYSA-N 485.392 6.926 0 50 JKAA COc1cc2c(-c3ccccc3)nc3c(c(Cc4ccccc4)nn3-c3ccccc3)c2cc1OC 2878753 PCIKJRXCIXDKLM-UHFFFAOYSA-N 471.560 6.849 0 50 JKAA COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2Cl)CCCC3)cc1 2947331 OLVUJCZORGEGHR-UHFFFAOYSA-N 454.979 5.722 0 50 JKAA CC(C)(c1ccccc1)c1ccc(OCc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1 2977060 IBBZEEMATZMGCH-UHFFFAOYSA-N 462.550 6.226 0 50 JKAA CC1(C)CC(=O)C(C(c2ccc(OCc3ccccc3)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 4529662 IYOGDXLAHPNLDN-UHFFFAOYSA-N 474.597 5.498 0 50 JKAA COc1ccc(Cl)cc1C1=N/C(=C\c2cccc(OC(=O)c3ccccc3F)c2)C(=O)O1 6645451 GETSDSFIIREBGE-NDENLUEZSA-N 451.837 5.051 0 50 JKAA COC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@H](c1ccccc1)C2 8456213 UCMUEBSTIHKTOG-YBXDBCKMSA-N 463.643 6.352 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1C 9846202 VCKPPNIYGKZPCH-UHFFFAOYSA-N 471.738 6.480 0 50 JKAA CSc1ccc2cc(CNCCn3nc(C)cc3C)c(=O)n(Cc3ccccc3Cl)c2c1 11783049 NEEPCTGFNYEDGS-UHFFFAOYSA-N 467.038 5.028 0 50 JKAA COc1ccc(CCC(=O)N2CCC[C@@H](c3nc(C)ncc3-c3cccc(C)c3)C2)cc1OC 11871902 OFDCXGVOXWWGNB-HSZRJFAPSA-N 459.590 5.116 0 50 JKAA O=C(c1ccco1)N1CCC[C@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 12282465 CGAKWVWNTOWMGA-DEOSSOPVSA-N 458.602 5.590 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4ccc(F)cc4)cs3)[C@@H](c3ccc(OC)cc3)C2)cc1 13517297 FSWXIEUVLFYTAE-RUZDIDTESA-N 459.546 6.322 0 50 JKAA CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1 13837700 CISZCCSQLOSREG-UHFFFAOYSA-N 480.700 5.056 0 50 JKAA Cc1ccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)cc1 14882494 LBARFDKWJVDSLG-VWLOTQADSA-N 462.663 5.286 0 50 JKAA O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H](c1ccc(Cl)cc1)n1nnc2ccccc21 15778683 HFQVFXTWRAOGOD-VWLOTQADSA-N 475.872 6.983 0 50 JKAA CC(=O)c1cc(C(=O)c2cccc(Br)c2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12 25581609 DCLIUVSPLGVIQK-UHFFFAOYSA-N 495.376 6.864 0 50 JKAA Cc1cc([C@@H](C)Nc2ccc(F)c(-c3cc(C)c(C(=O)NC4(C(=O)O)CC4)c(C)c3)c2)ccc1Cl 68246449 YVHNBORUVLWCKF-GOSISDBHSA-N 494.994 6.591 0 50 JKAA in-vitro Cc1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c(C)c1 100721613 DARHRRKLYKFAEK-LSYYVWMOSA-N 477.516 5.375 0 50 JKAA CC(=O)OC1=C2C(=CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@@H](C)OC(C)=O)[C@]2(C)C1 254401881 BTYALRODHXHJKS-RCWLWDLUSA-N 458.595 5.260 0 50 JKAA O=C(/C=C/c1cccc(F)c1)N(Cc1ccc(OCc2ccc3c(c2)OCO3)cc1)C[C@H]1CCCO1 299786543 NEGIWZRDRWDCNP-ASTURHQUSA-N 489.543 5.354 0 50 JKAA Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2 584641402 JYTIXGYXBIBOMN-UHFFFAOYSA-N 487.943 5.174 0 50 JKAA C[C@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCN(C(=O)OC(C)(C)C)CC1 685948947 HKPHJXQFUXUVQI-GOSISDBHSA-N 494.588 5.110 0 50 JKAA O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1cc(Cl)cc(Br)c1 1875304102 ZZMNRKUNZDWWLP-UHFFFAOYSA-N 461.690 6.497 0 50 JKAA C[C@@H](Sc1nnc(COc2cccc3ccccc23)n1-c1ccccc1)C(=O)Nc1nccs1 643388 KUEJFOPQDOZRHT-QGZVFWFLSA-N 487.610 5.575 0 50 JKAA COc1ccc(OC)c(C(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)c1 1058083 XEEPYHIFEMAQKS-UHFFFAOYSA-N 465.600 5.220 0 50 JKAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCc1ccccc1Cl 1140383 VZBCTQZJQITYQP-UHFFFAOYSA-N 497.831 5.154 0 50 JKAA CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 1140810 YAGJZYQYLIWUNT-UHFFFAOYSA-N 490.810 5.731 0 50 JKAA Cc1cc(C)c(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 1148494 GLKUHINQJONIMQ-HXUWFJFHSA-N 452.576 5.197 0 50 JKAA COc1cc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C2)cc(OC)c1OC 1446150 JUJMZUVZARZLJY-INIZCTEOSA-N 455.551 5.141 0 50 JKAA COc1cccc(-c2cc(C(=O)N3CCc4ccccc43)c3cc(Br)ccc3n2)c1 2764807 WTYGIQFWZKLBQP-UHFFFAOYSA-N 459.343 5.876 0 50 JKAA C[C@H](Sc1nc(-c2ccccc2)nc2ccccc12)C(=O)Nc1ccccc1C(F)(F)F 2835756 WMXWEKSNHZCUDP-HNNXBMFYSA-N 453.489 6.435 0 50 JKAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1 2882136 STVOLILUKOXITR-IBGZPJMESA-N 454.617 5.081 0 50 JKAA CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1 2886795 FBOWHCBJEIQRIB-UHFFFAOYSA-N 495.443 5.364 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1Cl 2953382 ZYAKKOSPZHZTFX-UHFFFAOYSA-N 479.989 6.407 0 50 JKAA Cc1ccc(C(=O)N/C(=C/c2ccccc2Cl)C(=O)Nc2ccc(Br)cc2)cc1 3187548 JEMCEUZACUEJGG-KGENOOAVSA-N 469.766 5.821 0 50 JKAA O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccc(-c2cccc(Cl)c2Cl)o1 3612258 UZENFENYDOWHOP-UHFFFAOYSA-N 457.338 6.239 0 50 JKAA CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCCOc1cccc(C)c1C 8717298 ADIUTBMVGPAVJZ-UHFFFAOYSA-N 490.600 6.151 0 50 JKAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccco3)C3CC3)CC2)cc1C 11812987 DSDRZEUWYWGYTL-HHHXNRCGSA-N 472.629 5.725 0 50 JKAA COc1ccccc1NC(=O)[C@@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 12030700 KFHWENQBDMFWCM-FQEVSTJZSA-N 450.966 5.849 0 50 JKAA Cc1nn(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3ccc(Cn4cc(Cl)cn4)cc3)c12 13960988 YFSAPJHBZBXNIZ-UHFFFAOYSA-N 491.382 5.748 0 50 JKAA O=c1c(-c2ccncc2)cc2c(n1C/C=C/c1ccccc1)CCN(Cc1ccc3c(c1)CCO3)C2 14749280 NKSYCBJCKKGJGJ-QPJJXVBHSA-N 475.592 5.117 0 50 JKAA O=C(Cc1ccsc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 14960132 JNVVVSUQYOOGFG-XMMPIXPASA-N 453.579 5.259 0 50 JKAA O=C1C[C@@H](C(=O)N2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c2ccccc21 15002116 GGODPXZXPSDWGQ-RCZVLFRGSA-N 474.564 5.282 0 50 JKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc(OC)c(OC)c4)nc32)cc1 20602861 JLUJATPSUXTSQQ-UHFFFAOYSA-N 451.473 5.928 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c(Cl)c1 25577122 AFOVRNHWUQIOMV-AZGAKELHSA-N 479.794 8.042 0 50 JKAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCCC[C@@H]1c1nc2cc(F)ccc2[nH]1 39500326 ACQBQMCFXOWWJF-ILBGXUMGSA-N 490.604 5.453 0 50 JKAA CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 101621216 MNFWZFBOPHBPIM-OSCFFGAZSA-N 461.561 5.792 0 50 JKAA c1ccc(C[Si](Cc2ccccc2)(Cc2ccccc2)c2ccc(-c3ccccc3)cc2)cc1 169817258 AIUCIQZXURIPCE-UHFFFAOYSA-N 454.689 7.355 0 50 JKAA COC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)OC)[C@H]1C3=C(C)[C@H](c4ccccc4)[C@@H](c4ccccc4)C(C)=C3[C@@H]21 248343184 ZWUYJPKIGUDCJA-BGWFOOKSSA-N 480.604 5.841 0 50 JKAA CC(=O)O[C@@H]1[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 257350749 ZXMOVNUGIHNXOB-IUQMWRPISA-N 488.753 7.581 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)N2Cc3ccccc3C2)cc1Cl 1857799877 KSADMKXYEBORRE-XZOQPEGZSA-N 469.972 5.847 0 50 JKAA C[C@H](C(=O)O[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1)c1cccc(C(F)(F)F)c1 2325852333 AGADLOFPQVAAEO-QMHKHESXSA-N 485.458 5.139 0 50 JKAA CCc1ccc(OCC(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)c(Br)c1 676523 AYBWQHZQSKQYJE-UHFFFAOYSA-N 487.419 5.089 0 50 JKAA O=C(Nc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1cccc(C(F)(F)F)c1 842508 CCXXIGJVJZBRKN-UHFFFAOYSA-N 482.384 7.012 0 50 JKAA O=C(NC1CCCCC1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865800 VABLPEKIDHQYBJ-AAEUAGOBSA-N 477.350 5.430 0 50 JKAA COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)c(Br)c(OC)c1OC 891992 FBCJXDVKRGQILH-UHFFFAOYSA-N 477.380 5.468 0 50 JKAA CN(c1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1)S(=O)(=O)c1ccccc1 1099379 DCRQKIRNPNHYRV-UHFFFAOYSA-N 472.566 5.343 0 50 JKAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1[C@H](C)Oc1ccccc1 1119582 VUIIBJZEHHUFLN-INIZCTEOSA-N 479.631 5.601 0 50 JKAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1 1175710 SLHCCRLPAWAMCM-UHFFFAOYSA-N 483.804 5.476 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cccc1-c1nc2ncccc2o1 1178162 ULGSUFREGCDUGR-UHFFFAOYSA-N 457.342 5.632 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1Cn1nc(C)c(Cl)c1C 1191212 BQVLHLWCKZMUQK-AREMUKBSSA-N 472.976 5.981 0 50 JKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccccc1I 1213906 ZBXXZMSVAOBLLY-UHFFFAOYSA-N 454.267 5.660 0 50 JKAA CCc1ccc(OCC(=O)N2c3ccc(OC)cc3-c3c(ssc3=S)C2(C)C)cc1 1750594 WXIOWQJRXWWFSV-UHFFFAOYSA-N 457.642 6.438 0 50 JKAA CCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)c1 2865767 OXILXKBRXUDZIC-HSZRJFAPSA-N 453.510 5.081 0 50 JKAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 2879846 XHKVSTHFYLSEAE-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(F)c1 2886533 PUMPSTLJJQPBJE-UHFFFAOYSA-N 471.312 5.106 0 50 JKAA CCOC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)nc3ccc(C)cc23)cc(C(=O)OCC)c1 6385983 BGUMHOXZSPUCFI-UHFFFAOYSA-N 483.524 5.211 0 50 JKAA Cc1nc2nc(SCC(=O)N[C@H](C)c3ccccc3)nn2c(C)c1Cc1c(F)cccc1Cl 8591773 IFIXGGFRIGNYAQ-CQSZACIVSA-N 484.000 5.094 0 50 JKAA aggregator Cc1cc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)n(-c2ccccc2)n1 9556691 DRPSELWCBGUOCM-UHFFFAOYSA-N 495.530 5.486 0 50 JKAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 11909808 PRNUSSOUKCTDRZ-UPVQGACJSA-N 476.577 5.063 0 50 JKAA COc1ccc(-n2c(CNC(=O)/C=C/c3cccc(F)c3)nnc2SCc2ccccc2)cc1 12167544 FNHJOTHWTHYJEA-XNTDXEJSSA-N 474.561 5.037 0 50 JKAA CCOC(=O)c1c(NC(=O)c2sc3nc(C(F)F)cc(C)c3c2N)sc2c1CC[C@H](C)C2 12649835 SMMGWTKUXUCMCY-VIFPVBQESA-N 479.574 5.740 0 50 JKAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(NCc3cccc4ccccc34)cnc21 14540651 HQZHDCGKDLDDKK-UHFFFAOYSA-N 498.539 5.080 0 50 JKAA COc1ccc(CN(Cc2ccccn2)C(=O)c2cccc(-c3cccc(F)c3)c2)cc1OC 14882485 AGIIXOOGIHXSGB-UHFFFAOYSA-N 456.517 5.748 0 50 JKAA COc1ccc(OC)c(-c2nc3cc4c(cc3cc2CN(C(=O)c2cccs2)C2CC2)OCO4)c1 14968505 FLMMGEPUFSTNGV-UHFFFAOYSA-N 488.565 5.514 0 50 JKAA Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)cc1 16346763 XYCNERLWQVLHIY-HXUWFJFHSA-N 466.628 5.186 0 50 JKAA O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 20533853 TZTJMNZLIQIMPB-UHFFFAOYSA-N 496.954 5.824 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1 25572758 VKZZTEQTMSECKM-QPPBQGQZSA-N 481.321 5.349 0 50 JKAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccc2ccccc2c1)C(=O)O 113161887 OVNHOSZZFGJIPG-MHZLTWQESA-N 451.522 5.716 0 50 JKAA CCOc1cc(C(=O)O)cc(I)c1OCc1ccc(Cl)cc1Cl 216832903 YWSVZGRZMLEITI-UHFFFAOYSA-N 467.086 5.274 0 50 JKAA COc1ccccc1C(=O)N1[C@H](C(=O)Nc2nc(-c3ccccc3OC)cs2)C[C@H]2CCCC[C@H]21 230112872 FIYHIDMEOHNOCU-YHYVQYDKSA-N 491.613 5.239 0 50 JKAA Cc1c(C)c2ccc(O[C@H](C)C(=O)N3CC[C@]4(O)CCCC[C@H]4[C@H]3c3ccccc3)c(C)c2oc1=O 238950800 ZPVWEGDUMYPORE-CDLUNLHFSA-N 489.612 5.380 0 50 JKAA O=C(CCn1ccc2ccc(Cl)cc21)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775972307 WRWWPPCBUGHUIJ-HSZRJFAPSA-N 471.988 5.241 0 50 JKAA FC(F)(F)c1cc(-c2nn[nH]n2)ccc1CN1CCC[C@H]1Cc1cccc(Oc2ccccc2)c1 2325852619 MQXUYSMHDQNARD-NRFANRHFSA-N 479.506 5.885 0 50 JKAA CC(=O)Nc1ccc(C(=O)n2c(S[C@H](C)C(=O)c3ccc(Cl)cc3)nc3c2CCCC3)cc1 623333 CPIIAXOKDAAUEP-OAHLLOKOSA-N 482.005 5.426 0 50 JKAA O=C(NC1CCCCC1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 647032 YKFRSWORQXXUAZ-DOTOQJQBSA-N 461.315 5.913 0 50 JKAA O=C(CSc1nnc(-c2cccs2)n1CCc1ccccc1)Nc1ccc(Br)cc1 651623 VYNLFHLVDVAJSX-UHFFFAOYSA-N 499.459 5.743 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccnc2Cl)sc(C(=O)Nc2ccc(C)cc2)c1C 675971 QOTOQRDVTLVQHY-UHFFFAOYSA-N 457.939 5.095 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc1Br 724619 XBXHONJSTMDLRT-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA Cc1ccccc1NC[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 820872 JXJHRNXRRXOEIB-KRWDZBQOSA-N 488.223 6.101 0 50 JKAA Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1C 1120677 KYLPZUGGKLWTRJ-UHFFFAOYSA-N 465.804 5.246 0 50 JKAA CCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1Cl 1130258 XUFCEUKOCREAFQ-UHFFFAOYSA-N 498.410 5.607 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 1174574 COTIJDURELHYES-UHFFFAOYSA-N 472.994 5.306 0 50 JKAA Clc1ccccc1CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1 1836951 SFBIBIQYZQUBTC-UHFFFAOYSA-N 457.784 6.038 0 50 JKAA FC(F)(F)c1cccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1 2260319 RHKZFHIBMCQYSM-UHFFFAOYSA-N 491.336 6.403 0 50 JKAA COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Br)cc2)cc(OC)c1OC 2747323 HWNZKSGVVPIAOK-JOCHJYFZSA-N 469.335 5.246 0 50 JKAA CO[C@@H](C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1ccccc1 2909118 RACSZZNAYXCUQD-OAQYLSRUSA-N 458.739 5.660 0 50 JKAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1 8399541 ZVCKGNRFCAZWAU-SXGWCWSVSA-N 467.772 5.219 0 50 JKAA CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccccc4Cl)cc3)nc2c1 8904574 UKLVHWQHHOEIFX-UHFFFAOYSA-N 463.990 6.076 0 50 JKAA COc1cc(Nc2nc3cc(Cl)c(Cl)cc3nc2-n2nc(C)cc2C)cc(OC)c1OC 9561321 XVIZBPXCGGEVGD-UHFFFAOYSA-N 474.348 5.509 0 50 JKAA Cc1ccc2[nH]c(SCC(=O)N3CCC[C@@H](c4nc(C)ncc4-c4ccc(F)cc4)C3)nc2c1 11789627 JXBGVQRNSFCMMG-LJQANCHMSA-N 475.593 5.274 0 50 JKAA CC(=O)Nc1cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c2c(c1)nc(C)n2Cc1ccccc1 11789866 IOTYEACMUAHQBQ-XMMPIXPASA-N 466.585 5.371 0 50 JKAA COc1ccc(C(=O)N(CCN(C)C)Cc2cc3cccc(C)c3nc2-c2cccc(C)c2)cc1OC 11910892 KAFFBQNQIUKHGP-UHFFFAOYSA-N 497.639 5.740 0 50 JKAA Cc1nc([C@H](C)NCc2cc3cc4c(cc3nc2OCc2cccc(F)c2)OCO4)cs1 12149368 RXWHEXQJHDITCV-AWEZNQCLSA-N 451.523 5.297 0 50 JKAA CN(c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 16188717 LLHISVBCPBRFHF-UHFFFAOYSA-N 468.884 5.436 0 50 JKAA C[C@@]1(c2ccc(Cl)cc2)Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN21 19880846 OZZGVOXPDPYDRF-GGAORHGYSA-N 453.767 6.519 0 50 JKAA Oc1cc(-c2cccc3c2Oc2ccccc2S3)cc2c1OCCN(Cc1ccccn1)C2 64024124 HTEJJIBQPPJEBS-UHFFFAOYSA-N 454.551 6.106 0 50 JKAA FC(F)(F)c1cccc(-c2nnnn2CCSc2ncc(C(F)(F)F)cc2Cl)c1 263639645 BVSHSGKNWMTUTI-UHFFFAOYSA-N 453.799 5.218 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)Nc2ccc(C(C)C)c(C)c2)cc1F 1775973774 FQBSDFKGQWNXCG-CLJLJLNGSA-N 497.614 7.251 0 50 JKAA C/C(=C\C=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1857525168 WIDIORLKUZCAMX-VPPOAROVSA-N 492.747 9.005 0 50 JKAA CCCC(=O)N1CCC[C@@H](c2nc(-c3ccc(OC)c(Cl)c3)nn2CCC(F)(F)F)C1 1875347801 SRYXMTHYJMOVLZ-OAHLLOKOSA-N 458.912 5.066 0 50 JKAA COC(=O)C(NC(=O)c1ccccc1)=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1 2050024985 LUTINOOUCKWLPI-UHFFFAOYSA-N 490.433 6.650 0 50 JKAA NC[C@@H](CC(=O)Nc1ccc2cnn(CCCC(F)(F)F)c2c1)c1ccc(Br)s1 2325861512 SBBHTPRLNSEQTO-CYBMUJFWSA-N 489.361 5.274 0 50 JKAA O=C(Cn1/c(=N/C(=O)c2ccccc2)sc2ccccc21)c1ccc(Br)cc1 624122 IBSFEKWXRULJAH-GYHWCHFESA-N 451.345 5.089 0 50 JKAA COc1cc(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)c(OC)cc1Cl 714853 MKOUZVJQYWVRHE-SUMWQHHRSA-N 470.835 5.059 0 50 JKAA Cc1c(NC(=O)c2ccc(COc3ccccc3Br)cc2)c(=O)n(-c2ccccc2)n1C 719070 JHDSFSDYSSERNM-UHFFFAOYSA-N 492.373 5.078 0 50 JKAA C[C@]12C(=O)N(c3ccc(OCc4ccccc4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1115070 WBWQDVJOAZMCEU-CVSGZUTASA-N 471.556 6.052 0 50 JKAA O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)s1 1147665 XFMWWCBSVMOFKZ-NTEUORMPSA-N 472.595 5.173 0 50 JKAA O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CC[C@@H](c2ccccc2)C1 1162536 NXSHBISDQOIOHU-LJQANCHMSA-N 450.498 6.171 0 50 JKAA COc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 1171575 IGSXIPHNFWXTLL-UHFFFAOYSA-N 474.369 5.381 0 50 JKAA Cc1ccc(-c2nnc(SCC(=O)N3c4ccccc4[C@](C)(c4ccccc4)CC3(C)C)o2)cc1 1787586 YZCXFPDMMNFTGG-LJAQVGFWSA-N 483.637 6.659 0 50 JKAA O=C(Nc1ccccc1-c1ccccc1NC(=O)c1ccccc1Cl)c1ccccc1Cl 2074716 BHCHYBIDRHOGBC-UHFFFAOYSA-N 461.348 7.165 0 50 JKAA Cc1ccccc1NC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccccc3C)c(C)c2)cc1C 2165353 YITFQGSXWXJMBB-UHFFFAOYSA-N 478.596 7.875 0 50 JKAA O=c1c2ccccc2nc(SCc2ccccc2Cl)n1-c1ccc(Br)cc1 2259978 DLYRVVGVKFFDAM-UHFFFAOYSA-N 457.780 6.094 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1CC1CCCCC1)C1(CCCC1)Cc1ccccc1-2 2361882 OZRHIXYLRWYNQZ-UHFFFAOYSA-N 466.647 5.514 0 50 JKAA biogenic Fc1cc(F)c(F)c(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)cc2)c1F 2802285 FKTSEMQRIXCJRF-UHFFFAOYSA-N 490.420 5.266 0 50 JKAA O=C(COc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCCCC2 2811381 HFMLPJRUUWOSGF-UHFFFAOYSA-N 454.979 5.940 0 50 JKAA O=C(Nc1ccc(I)cc1C(=O)Nc1cccc(Cl)c1)c1ccco1 2841726 CXQUFLNIKBQGAG-UHFFFAOYSA-N 466.662 5.042 0 50 JKAA Cc1cc(C)c(OCC(=O)Nc2ccccc2-c2nc3ccccc3s2)c(Br)c1 2843282 YIPCOBCRPDIXHI-UHFFFAOYSA-N 467.388 6.360 0 50 JKAA O=C(O)c1cc(NC(=O)c2ccc(Cl)cc2Cl)cc(NC(=O)c2ccc(Cl)cc2Cl)c1 2845582 YMPMDLYFTZMRQN-UHFFFAOYSA-N 498.149 6.503 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1 2847800 RZFTUSCVRICBRS-UHFFFAOYSA-N 471.513 5.923 0 50 JKAA COc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(OC)cc1NC(=O)c1ccc(C(C)(C)C)cc1 2897904 UAGQNKOICHWLBI-UHFFFAOYSA-N 488.628 6.803 0 50 JKAA O=C(Nc1ccc(OC(F)(F)C(F)F)c(NC(=O)c2cccc(F)c2)c1)c1cccc(F)c1 3189398 IUZWAYAQIBTYTQ-UHFFFAOYSA-N 468.353 5.706 0 50 JKAA O=C1CS[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)N1c1cccc(C(F)(F)F)c1 8594871 DBNDEUWOLYSYEM-HSZRJFAPSA-N 472.463 5.324 0 50 JKAA COC(=O)[C@@](Nc1ccc(Oc2ccccc2)cc1)(c1cc(OC)c(O)c(OC)c1)C(F)(F)F 8846737 KYCPCWORHLUSLI-QHCPKHFHSA-N 477.435 5.244 0 50 JKAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccccc1Cl 9310164 XVWMZNQONXJLLK-MTJSOVHGSA-N 483.376 5.351 0 50 JKAA CCCN1C(=O)c2cc(C(=O)Nc3cccc(C(C)=O)c3)ccc2[C@H]1Nc1cccc(C(C)=O)c1 9609097 PAYSMRSDGRWHAI-SANMLTNESA-N 469.541 5.321 0 50 JKAA Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)oc2ccccc12 9906459 DRECPCARJINZMX-UHFFFAOYSA-N 461.930 6.330 0 50 JKAA CCOC(=O)C1=C(c2ccccc2)Nc2nc3ccccc3n2[C@H]1c1ccc(O)c(OCC)c1 10060184 SVJGSPOQFVBFLG-VWLOTQADSA-N 455.514 5.130 0 50 JKAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OC2CCCCCCC2)cc1)Cc1cccnc1 12149915 XGMUORMYBUSWCH-UHFFFAOYSA-N 472.585 6.145 0 50 JKAA CN(Cc1cc(-c2ccccc2)on1)C(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 12193676 PVFWHHVFLXWSKH-LJAQVGFWSA-N 467.569 5.125 0 50 JKAA Cc1ccc2nc(-c3ccccc3C)c(CN(C[C@H]3CCCO3)C(=O)Cn3ccc(C)n3)cc2c1 12210174 QYFPXDSHVRLZGU-RUZDIDTESA-N 468.601 5.231 0 50 JKAA COC(=O)C1=CN(CCC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccccc1OC(C)C 12401660 LCGBJYKGKXRUHS-UHFFFAOYSA-N 493.644 5.593 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)c3cccc(Cl)c3)CC2)N(C)C(=O)CCSC)c1 14962406 KMVNQYUIWUZYTD-XMMPIXPASA-N 489.081 5.024 0 50 JKAA COc1cc(CN2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3)CC2)cc2c1OCO2 14991236 CDQPGBLIRJGNJY-UHFFFAOYSA-N 480.568 5.323 0 50 JKAA CCCCN(Cc1ccccc1)Cc1ccc(C(=O)NCc2cc3ccccc3s2)c(=O)[nH]1 14992668 DIIJJTOOJOJCBF-UHFFFAOYSA-N 459.615 5.322 0 50 JKAA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Br 15746686 DLIGABDHBLZUFN-OGMQXUJQSA-N 491.341 5.113 0 50 JKAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1OC 16188707 MUBFAKGNYYMKFI-UHFFFAOYSA-N 495.384 5.088 0 50 JKAA CC(C)c1csc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)n1 20323720 FUMSUGPRCMFEAH-UHFFFAOYSA-N 451.640 5.262 0 50 JKAA CCCCCc1ccc(S(=O)(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 33376426 SPCJTLICVCBRFV-UHFFFAOYSA-N 489.991 5.388 0 50 JKAA O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 100490703 UIQLJCSRNASJHE-XMMPIXPASA-N 494.422 5.033 0 50 JKAA Brc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccccn1 140592392 OIHOSMPKSJSWDE-UHFFFAOYSA-N 466.382 6.548 0 50 JKAA Cc1ccccc1Oc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 239402528 QTNVTSHMPDUSLU-PPWHXMARSA-N 490.559 5.597 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 253497589 PUUPGXQPWDWTPH-ZOEJXKMSSA-N 456.755 8.596 0 50 JKAA CC[C@H](C)[C@H](NC(=O)Cc1c(-c2ccc(OC)cc2)oc2c(=O)cc(C)oc12)c1nc2ccccc2[nH]1 824692104 KHMKAWXOAGVPJG-LMKMVOKYSA-N 499.567 5.692 0 50 JKAA CCOC(=O)c1[nH]c2ccc(OC)cc2c1-c1nc(-c2ccccc2)c(-c2oc(C)cc(=O)c2O)[nH]1 1848443322 HJNUCOWYQIINBP-UHFFFAOYSA-N 485.496 5.045 0 50 JKAA CCN(CC)CCC[C@@H](C)N=c1cc(C=Cc2ccccc2Cl)[nH]c2cc(Cl)ccc12 1857589194 CMLVHSVFSYNMGM-LJQANCHMSA-N 456.461 7.056 0 50 JKAA CC(C)c1ccc([C@H](C)n2nc(-c3ccc(N(C)C)c(F)c3)nc2[C@@H]2CCc3nn[nH]c3C2)cc1 1875346947 FIMSUQXMOOIQQT-LAUBAEHRSA-N 473.600 5.274 0 50 JKAA CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C 2080828891 IQWDZXKZGAIZNS-SKXNLPTISA-N 483.737 6.578 0 50 JKAA COc1cc(N2CCOC(C)(C)C2)ccc1NCc1ccc(OCc2c(F)cccc2Cl)cc1 2325759390 DCWOSCWYFKBBHG-UHFFFAOYSA-N 484.999 6.294 0 50 JKAA COC[C@@H](C)Oc1ccc(Cl)cc1NC(=O)N[C@@H](C(=O)OC(C)(C)C)c1cccc(C)c1 2325824424 AMKOOHMIIQWKKY-IIBYNOLFSA-N 462.974 5.267 0 50 JKAA CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 1076050 NRRMJJHDVUAOCT-UHFFFAOYSA-N 463.024 5.760 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(Br)s1 1120851 UGBZIIDTXDFFHW-OAQYLSRUSA-N 476.779 5.171 0 50 JKAA CC1=C(C(=O)OCC(=O)c2ccc(C)cc2)[C@@H]2C=C(Br)C=C[C@H]2N=C1c1ccc(C)cc1 1170852 REDOHNWJQVKVJV-DHIUTWEWSA-N 490.397 5.682 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(C)=O)c4)c(Cl)c3n2)cc1 1187544 NEGZDEVXFFKTLF-UHFFFAOYSA-N 488.853 5.532 0 50 JKAA O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cc(I)ccc1Cl 1207497 AGPBBSHSKNXCBE-UHFFFAOYSA-N 492.679 5.070 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=O)c4cccc(I)c4)cc3)nc2c1 1228490 CPINNYGDLXCLAL-UHFFFAOYSA-N 454.267 5.660 0 50 JKAA COc1ccc2c(c1)c(CC(=O)Nc1ccc(F)c(Cl)c1)c(C)n2C(=O)c1ccc(Cl)cc1 1431568 DXHWMPBMZKPJBL-UHFFFAOYSA-N 485.342 6.274 0 50 JKAA Brc1ccc(Nc2ccc(Br)cc2Br)c(Br)c1 1596141 CPCSQYOWAMPQSI-UHFFFAOYSA-N 484.811 6.480 0 50 JKAA O=C(Oc1ccc(OC(=O)c2c(Cl)nsc2Cl)cc1)c1c(Cl)nsc1Cl 2191260 CYSCACWZQLOADN-UHFFFAOYSA-N 470.142 5.652 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3c(Cl)cccc3Cl)nc3ccccc3c2=O)cc1 2259167 KGMOMOQPRNYQNW-UHFFFAOYSA-N 470.381 5.732 0 50 JKAA CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2ccc(OCc3ccccc3)cc2)CCO1 2393591 VUBPKHDNRXYMMK-WMZHIEFXSA-N 479.602 5.073 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2c(C)cc(C)cc2C)sc(C(=O)Nc2ccccc2C)c1C 2707298 XVLMJSZOPUOMAV-UHFFFAOYSA-N 494.613 5.737 0 50 JKAA CCOC(=O)c1sc(NC(=O)CC(c2ccccc2)c2ccccc2)c(C(=O)OCC)c1C 2738525 YODGVWSWLVLKIG-UHFFFAOYSA-N 465.571 5.571 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccccc2N2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 2751281 YLWWCKOVJSYBFW-HHHXNRCGSA-N 475.500 5.577 0 50 JKAA O=C(CSc1nccc(-c2cccs2)n1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 2793351 AHLXXYZEZJXJAW-UHFFFAOYSA-N 476.414 5.488 0 50 JKAA Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)c1ccc(Br)cc1 2836503 QMFYVHNHSIXGET-UHFFFAOYSA-N 452.377 5.297 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccccc3)ccc2Cl)cc1C 2879718 JSGYAULYXINPIQ-UHFFFAOYSA-N 475.035 5.280 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2cc(Cl)ccc2Cl)cc1 2881276 ORSCTAYUWMGMSP-UHFFFAOYSA-N 467.349 5.275 0 50 JKAA Cc1cc(NC(=O)c2ccccc2I)ccc1-c1cc2ccccc2oc1=O 2935933 BMHQVWNTPWJGAQ-UHFFFAOYSA-N 481.289 5.625 0 50 JKAA O=C(N[C@H](NC(=S)N1CCCCCC1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 2952918 HALZTGUXSVULDY-OAQYLSRUSA-N 498.907 5.382 0 50 JKAA c1ccc(-c2nc(CSc3nc4ccccc4o3)c(CSc3nc4ccccc4o3)o2)cc1 2966542 JNABXZSLLAXYPV-UHFFFAOYSA-N 471.563 7.209 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccc(Br)c1 2979057 OORIMDNMJYRRBI-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA O=C(Cc1ccsc1)NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1 11963109 JRWATJFERFRCNP-UHFFFAOYSA-N 469.035 5.193 0 50 JKAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3[nH]c4c(Cl)cccc4c3C)CC2)[C@H]1OC 12029772 VXFABEYBHUWZLQ-FTJBHMTQSA-N 466.025 5.259 0 50 JKAA CCOc1cc(C(=O)Nc2ccc([C@@H]3OCC(C)(C)[C@H](C(C)C)O3)cc2)cc(OCC)c1OCC 12411425 SRNZZUZRRRGTAP-AHKZPQOWSA-N 485.621 6.231 0 50 JKAA COc1cc(CNC2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)cc(OC)c1 12570835 OOMIZSYLQJSLHL-UHFFFAOYSA-N 473.617 5.034 0 50 JKAA COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccco3)C(=O)c3csc(C)n3)cc12 14880552 MUMMPLLLMZQANW-UHFFFAOYSA-N 492.601 5.053 0 50 JKAA Cc1ccsc1C(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 14881393 RZCJMTASTIWYNW-UHFFFAOYSA-N 460.574 6.055 0 50 JKAA Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C 17180267 PBJIAOIUJQMROT-UHFFFAOYSA-N 462.575 5.131 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC([C@H](O)c2cccs2)CC1 19811588 IBHOPFVANRCXFD-LSYYVWMOSA-N 494.632 5.185 0 50 JKAA CC(C)(C)[C@H](/C=C/c1ccc(Cl)cc1Cl)NC1=NC(=S)N(c2ccccc2)C12CCCC2 22203810 ILVPLVRVECMXLG-VKXNWWILSA-N 486.512 7.527 0 50 JKAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl 25579570 RGYWVLUKPOODDF-INIZCTEOSA-N 454.851 5.155 0 50 JKAA O=C(/C=C\c1ccccc1)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 35132400 ZRODZJIJMWYAKH-SNGWPZLWSA-N 463.217 5.152 0 50 JKAA Fc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nnc2-c2ccccc2)cc1 113929016 JPBOXRISUVQCOO-UHFFFAOYSA-N 463.925 6.069 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cccc(Br)c4)Oc4ccccc4[C@H]3C2)cc1OC 245255848 LVFRZAGWOFTRND-YKSBVNFPSA-N 465.347 5.709 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 254772606 BXBNGJWUBFCBEZ-ITPWNVDISA-N 456.711 7.096 0 50 JKAA Cc1ccccc1-c1cc(C(=O)Nc2nn(-c3ccccc3)cc2C)c2cnn(C(C)C)c2n1 1776005001 WTPRIZLEPRPHGB-UHFFFAOYSA-N 450.546 5.734 0 50 JKAA O=C(Nc1ccc(Sc2nncs2)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)[nH]n1 1875351839 LBNGNZVIHDZJCC-UHFFFAOYSA-N 463.466 5.230 0 50 JKAA O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 647385 FPYZZCPKBBFSGQ-RDJZCZTQSA-N 499.718 6.212 0 50 JKAA COc1cc(OC)cc(C(=O)Nc2sc(C)c(-c3ccc(C(C)(C)C)cc3)c2C(N)=O)c1 676011 NASSITXENJPTCW-UHFFFAOYSA-N 452.576 5.389 0 50 JKAA CCOc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 1125184 DZWUIDQJQLJKMN-UHFFFAOYSA-N 465.600 5.194 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cccc(C(F)(F)F)c2)cc1 1126032 RAFBFRPGEXEOCR-UHFFFAOYSA-N 484.446 5.126 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1[C@@H](C)Oc1ccccc1 1130325 RWAYHBZAYQPNMX-MRXNPFEDSA-N 489.439 5.548 0 50 JKAA Cc1ccc(SCc2cc(O)nc(SCC(=O)Nc3ccccc3-c3ccccc3)n2)cc1 1217987 AUODXDWEIRYXRA-UHFFFAOYSA-N 473.623 6.181 0 50 JKAA CC(C)(c1ccc(C=O)o1)c1ccc(-c2ccc(-c3ccc(C(C)(C)c4ccc(C=O)o4)o3)o2)o1 2519615 HHKYWJJEZRPRMX-UHFFFAOYSA-N 472.493 7.262 0 50 JKAA Cc1cccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2-c2ccccc2)c1 2837749 BTAJWZQSUZUUGP-UHFFFAOYSA-N 493.430 6.044 0 50 JKAA O=C(NCCOc1ccc(Cl)cc1)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 2848638 HVEAOCPODVVXKB-UHFFFAOYSA-N 450.749 5.078 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C3=O 2860841 JBRRNXJFWFJLDS-DEOSSOPVSA-N 457.457 5.023 0 50 JKAA COc1cc2c(-c3ccc(O)cc3)nc3c(c(Cc4ccccc4)nn3-c3ccccc3)c2cc1OC 2878777 DGMDYPGYPQUIJE-UHFFFAOYSA-N 487.559 6.554 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@@H](C(C)(C)C)C2 2984308 AWEAOXBZGMMPGW-MRXNPFEDSA-N 480.605 6.551 0 50 JKAA CC(C)CC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3130666 BAMQPYQYBUWUPT-GFCCVEGCSA-N 451.634 5.138 0 50 JKAA CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 9833576 PYMUACCUAOWONC-HXUWFJFHSA-N 474.582 5.204 0 50 JKAA biogenic COC(=O)c1ccccc1C(=O)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2C)C1 12244805 JMSHUCIRSSECNS-JOCHJYFZSA-N 492.579 5.320 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)[C@H]2CCOC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1)C2 12278464 YRAFLEUSHVDTMV-CVDCTZTESA-N 481.017 5.050 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1OC 13382018 PMLRYZDQOUQXFR-YKSBVNFPSA-N 483.337 5.848 0 50 JKAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCCC(C)C)cnc2n1CCCc1ccccc1 14538177 AJTAWMYPGFVWDI-QHCPKHFHSA-N 492.620 5.031 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCC3CCCCC3)cnc2n1C[C@H]1CCCO1 14539001 GORQICKNEGSMOY-JOCHJYFZSA-N 490.604 5.246 0 50 JKAA COc1ccc(CSc2nnc([C@@H](Cc3ccccc3)NC(=O)c3sccc3C)n2C)cc1 14961031 HPYXKTMDNCXMSF-OAQYLSRUSA-N 478.643 5.200 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3cc(Br)ccc3n2)cc1 18188327 SEHZNKYPBKWPLR-UHFFFAOYSA-N 487.401 5.330 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1 20214620 WEMCBMZUOGDQQS-HZPDHXFCSA-N 481.836 6.260 0 50 JKAA CC[C@@]1(C)C(N[C@@H](/C=C/c2ccc(Cl)cc2Cl)C(C)(C)C)=NC(=S)N1c1ccccc1 22203802 ALLYJVYATJCJPK-PWUHNMFESA-N 474.501 7.383 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Br)cc2)cc1 25783146 QXLWPYMVQRHKOI-RBBKRZOGSA-N 492.175 7.137 0 50 JKAA COc1cc(C(=O)NC(C)C)ccc1OC1CCN(CC(c2ccccc2)c2ccccc2)CC1 45298373 RLEDTYGXESLWAT-UHFFFAOYSA-N 472.629 5.509 0 50 JKAA O=C(N1N=C(c2ccco2)C[C@@H]1c1cccc(Br)c1)C12CC3CC(CC(C3)C1)C2 170600980 FSDDEZASQFMVFK-FRIJYXMCSA-N 453.380 5.936 0 50 JKAA CCOC(=O)CCc1c(C(=O)OCC)c2cc(OCc3ccccc3)c(Br)cc2n1C 230551450 JMWGOTGMYPBSFF-UHFFFAOYSA-N 488.378 5.192 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2Cl)cc1 245241958 UWBVNWRQACOBGN-UPVQGACJSA-N 483.793 6.744 0 50 JKAA O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 247749708 RRBLMQDNOVZMLU-YCAMKHIRSA-N 495.406 5.520 0 50 JKAA Cc1ccc([C@H](CC(=O)NCC[C@@H](c2ccccc2)[C@H]2CCOCC2(C)C)c2ccco2)cc1 248147094 IDEHHRZVIAGJIY-GMQQYTKMSA-N 459.630 6.463 0 50 JKAA biogenic Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](c4nc5ccccc5n4C)C(C)C)c(C)c3cc12 252549468 RGONSIHVWWLAEH-RUZDIDTESA-N 485.584 5.797 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@@H]1[C@H]3CC[C@@H]([C@H](C)CCC(=O)O)[C@]3(C)CC[C@H]12 257358977 XSDQBBRWWRPKEO-XZEPKLJWSA-N 476.654 5.620 0 50 JKAA CCC(CC)C(=O)N1CCOc2c(cc(-c3ccc(C)s3)cc2OC[C@@H]2CCCN(C)C2)C1 299771147 TVVNHUWFAGJCOB-HXUWFJFHSA-N 470.679 5.601 0 50 JKAA Cc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)c(C)cc1Cl 1875302759 GDQYWFKSYFWQBH-UHFFFAOYSA-N 477.360 5.435 0 50 JKAA O=C(CCC(=O)N1CCc2ccc(Cl)c(Cl)c2C1)NC(c1ccccc1)c1ccccc1 1875346809 NMZPRLHJYQAJDS-UHFFFAOYSA-N 467.396 5.564 0 50 JKAA CCC(=O)N1CCN(c2ccc(NCc3cc(Cl)c(OCc4ccccc4)c(OC)c3)cc2)CC1 623688 JZSDCSUKVZWLQC-UHFFFAOYSA-N 494.035 5.598 0 50 JKAA CCOc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccc(Br)cc2)cc1 993174 FVUXBEASEZYTCP-UHFFFAOYSA-N 454.320 5.362 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(C)cc1 1126619 SSJTUCOKBXFYQL-UHFFFAOYSA-N 454.905 5.676 0 50 JKAA CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 1231410 UTNRQULJHYCXQO-OREYSHIXSA-N 496.006 6.446 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)CCC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)cc1C 1859539 HMABPGKZDIPQRG-AREMUKBSSA-N 484.379 6.496 0 50 JKAA CCCCn1c(S)nnc1-c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(C(C)C)cc1)N2 2791287 MSTKBNXELUUMJN-SJLPKXTDSA-N 464.561 6.014 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2ccccc2C(F)(F)F)C1 2984944 VKQRRLKEYBFEKL-AWEZNQCLSA-N 490.547 7.016 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1 2985280 YTYAPQVLIKDACR-UHFFFAOYSA-N 498.427 5.861 0 50 JKAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1 3051511 BMOFUXMLNWQJPO-HNNXBMFYSA-N 485.651 5.715 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c3cc(C)c(C)cc3n(Cc3ccccc3)c12 4542224 HPRIEPJNAXPFSL-UHFFFAOYSA-N 484.983 6.620 0 50 JKAA Clc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=N3)cc1 8426684 KQJPJYYQRQZVAG-PKTZIBPZSA-N 481.770 6.451 0 50 JKAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)CC1 8432832 IDMLMTRXHXOZFN-UHFFFAOYSA-N 485.609 5.575 0 50 JKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 8444992 ILXNQDLKTRNVFE-LSOQJYFXSA-N 478.946 5.895 0 50 JKAA Cc1cc(Br)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1C 9235432 BYWJUVGHRKKECI-UHFFFAOYSA-N 494.414 5.496 0 50 JKAA Cc1cccc(-n2c(/C=C/c3ccco3)nc3ccc(I)cc3c2=O)c1 9428571 BKCIQTMQECBVED-CSKARUKUSA-N 454.267 5.062 0 50 JKAA CN(Cc1ccoc1)Cc1cccc(OC2CCN(C(=O)c3cc(C4CC4)nc4ccccc34)CC2)c1 12098912 IGSTYMNJRHSYNJ-UHFFFAOYSA-N 495.623 6.021 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C[C@H](C)Cc2ccc3c(c2)OCO3)C1 12211384 JZLXKIVUIFRQGM-DENIHFKCSA-N 476.646 5.259 0 50 JKAA CC(=O)c1cccc(NC(=O)COc2ccccc2C(=O)Nc2ccc3c(c2)oc2ccccc23)c1 12380246 BUGUCMDBAWIVCQ-UHFFFAOYSA-N 478.504 6.058 0 50 JKAA COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)Nc3ccccc3SC)c2n1 12845395 BLNJZSIZHRMKIS-UHFFFAOYSA-N 458.465 5.398 0 50 JKAA O=C(Nc1cccc(Cl)c1)Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 17122538 NQSJPMXBXOIYCW-UHFFFAOYSA-N 459.811 6.576 0 50 JKAA CCOC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 17143457 GUUTYHPPWUKZQX-CDHQVMDDSA-N 453.991 6.472 0 50 JKAA Cc1cc/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n(C(=O)c2cccc(C(F)(F)F)c2)c1 20356912 MDYHYFUPHNIWGZ-RDRPBHBLSA-N 452.354 5.264 0 50 JKAA CCOc1ccc2c(c1)[C@H](NC(=O)OCC1c3ccccc3-c3ccccc31)c1ccccc1CC2 43681887 PCLXDTPUUMHAEO-WJOKGBTCSA-N 475.588 6.812 0 50 JKAA CCCCCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21 100658487 DJLJZEQWXGPICH-UHFFFAOYSA-N 455.967 5.803 0 50 JKAA COc1ccc(C2=C(Sc3ccc(Br)cc3)c3ccc(OC)cc3[S@]2=O)cc1 247982719 YCEAPYIKYVSHBX-MUUNZHRXSA-N 473.413 6.206 0 50 JKAA aggregator C[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@H]1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 252427972 MGRDNSMSSKCMOK-GVDONAMHSA-N 498.696 7.370 0 50 JKAA O=C1C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253398511 CEMJQVUURWOOAL-HXUWFJFHSA-N 496.446 5.998 0 50 JKAA biogenic CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)[C@@H]5OC(C)(C)O[C@@H]5CC[C@]4(C)[C@H]3CC[C@@]12C 257349000 KSKCWHFYKVFCKU-UNPASEMISA-N 460.743 7.353 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2C[C@H](O)[C@@]2(C)[C@@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1 257349254 MUKOGWNBXRLZHQ-SQEDECBDSA-N 474.682 5.335 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@@H](CC[C@@H]4C4(C)SCCS4)[C@H]3CC[C@@H]2C1 257355401 AMYKQYBEEVQDIN-SBIZWVOHSA-N 450.710 5.952 0 50 JKAA 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)(C)[C@@H]3[C@@H](O)C[C@]12C 306120798 SHCBCKBYTHZQGZ-PHFGEWBZSA-N 476.742 5.471 0 50 JKAA COc1ccccc1COc1cccc(NC(=O)c2ccc(Cl)cc2-c2ccccc2)c1C 1875360027 WTXNGNGWZHXJKU-UHFFFAOYSA-N 457.957 7.155 0 50 JKAA CN(Cc1ccc(-c2cccnc2)c(F)c1)C(=O)[C@H]1C[C@@]12CCc1cc(-c3cnn(C)c3)ccc12 2325828893 UTDZBLDULLYWHV-GGXMVOPNSA-N 466.560 5.151 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2cccc(Cl)c2)c1C 666350 XHYNKEHIBPJYBW-UHFFFAOYSA-N 460.914 5.530 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(-c2ccccc2)cc1 1065901 LYMCXJSBTJUXJF-UHFFFAOYSA-N 467.594 5.630 0 50 JKAA CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1C 1125085 VGKRAPRMHNABCC-UHFFFAOYSA-N 466.607 5.018 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)Nc1ccc(Br)cc1 1144028 HIMNSLLJYVTINM-UHFFFAOYSA-N 483.366 5.567 0 50 JKAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CSc1ccccc1 2060328 BPNJTSBCCFLPKQ-UHFFFAOYSA-N 476.417 6.085 0 50 JKAA O=C(O)C[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 2385847 HCBMYXPXBOUBBR-GFCCVEGCSA-N 491.412 5.307 0 50 JKAA COc1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccccc3Br)[nH]2)cc1 2466152 TXKWCWFMFVCEMX-UHFFFAOYSA-N 484.191 6.944 0 50 JKAA COc1cc(NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1NC(=O)c1cccs1 2879902 SVFKAVSFSUCWDF-UHFFFAOYSA-N 458.539 5.840 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1Cl 2982798 FRDJHOWMGZZCFY-UHFFFAOYSA-N 479.989 6.209 0 50 JKAA Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC2CCCCC2)cc1 3204790 LUEBHUVSXSAFFB-LFVJCYFKSA-N 497.422 6.782 0 50 JKAA COc1cc2c(cc1NC(=O)c1cc(-c3cccnc3)nc3ccc(C)cc13)oc1ccccc12 6456018 JGXJJNQQXHFXIO-UHFFFAOYSA-N 459.505 6.766 0 50 JKAA O=C(/C=C/c1cccs1)N(Cc1ccncc1)Cc1ccc(OCc2cccc(F)c2)cc1 11785357 WYKOUMZRZMTUJJ-ZHACJKMWSA-N 458.558 6.103 0 50 JKAA COc1cccc(OC)c1CN1CCC(c2nc(-c3ccncc3)ncc2-c2cccc(C)c2)CC1 11815411 OPURRZMBYPHGIL-UHFFFAOYSA-N 480.612 5.911 0 50 JKAA CN(Cc1ccccc1C(F)(F)F)C(=O)CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1 12039383 WKCIIFAKHMNERL-SANMLTNESA-N 468.519 5.489 0 50 JKAA CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1 12381674 KXNJQVFHCYVUGV-UHFFFAOYSA-N 461.375 5.377 0 50 JKAA COc1ccc(OCc2oc3ccc(OC)cc3c2C(=O)N2CCN(c3ccccc3C)CC2)cc1 12463084 JYAFKYJRGDWFFR-UHFFFAOYSA-N 486.568 5.300 0 50 JKAA COCCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(OC)c1)C(=O)c1ccco1 15069636 UOKWHMAAYHSJRS-UHFFFAOYSA-N 464.949 5.836 0 50 JKAA COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OC 16361489 XQUUBGGBPFCLRA-VWLOTQADSA-N 489.955 5.826 0 50 JKAA Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cc2ccccc2cc1O 16382115 IXFCASHDKXZQSA-UHFFFAOYSA-N 458.465 5.091 0 50 JKAA CCCOC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)sc(C)c1-c1ccc(OC)cc1 20562496 YFGDDTLEFQMYCL-NHCUHLMSSA-N 484.017 6.695 0 50 JKAA CCc1onc(C)c1[C@H]1CCCN1C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 33270182 SXLMALWDSDDPDY-GOSISDBHSA-N 451.477 5.170 0 50 JKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(C)cc3)n2)c(OC)c1 43198647 YTHGMWSEKDMDOA-JOCHJYFZSA-N 461.612 6.553 0 50 JKAA CC[C@](C)(Oc1ccc(C2(c3ccc(O[C@](C)(CC)C(=O)OC)cc3)CCCCC2)cc1)C(=O)OC 97756889 BLRWRJWBNUTWLC-ISILISOKSA-N 496.644 6.378 0 50 JKAA Cc1nc2n(n1)[C@H](c1ccc(Br)cc1)C=C(c1ccc(I)cc1)N2 100716755 TZKDADMXNGNNPQ-KRWDZBQOSA-N 493.146 5.010 0 50 JKAA COc1ccc(-c2noc([C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C(C)C)n2)cc1 227156414 DTCSERXKNMZERR-HSZRJFAPSA-N 463.559 5.088 0 50 JKAA O=C([C@H](Cc1ccccc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1c2ccccc2CCc2ccccc21 239164832 MZUINXNGBDABOZ-SKVJQKLOSA-N 478.592 5.236 0 50 JKAA CN(C(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(NC(=O)[C@@H]3C[C@@H]4CCCCN4C3)cc2)CC1 239761230 CJFCBDMYNMAAQG-RXDRQECZSA-N 494.079 5.951 0 50 JKAA O=C1C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253413601 VETSKKFGNQCKPB-HXUWFJFHSA-N 478.456 5.859 0 50 JKAA biogenic C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3C=C12 253488013 VLZRPLWEPPNQPC-ILXJSQPFSA-N 462.556 5.142 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5OC([C@H]6C[C@H](C)CN6C(C)=O)=C(C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 257199112 SUEGNJCEKLWPFO-BOXGNGEKSA-N 495.704 6.037 0 50 JKAA O=C1[C@H]2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C(=O)N1c1ccccc1 257355796 CSERPVAPMYUQSN-DCYDZRBTSA-N 469.584 6.280 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3cccc(OCc4cccnc4)c3)C2=C1O 409414062 MUYNVVBLBIPQOY-HHHXNRCGSA-N 492.579 6.046 0 50 JKAA CCCC(=O)O[C@@H]1C=C2C(Cl)=C[C@@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 1772491703 WMNKNTNQPACBNC-VSRNDFCZSA-N 477.041 5.895 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)NCCOc2ccccc2)cc1F 1775965275 QZADUPCBUIIBIE-DNQXCXABSA-N 485.559 5.376 0 50 JKAA C[C@@H](c1ccc(Cl)cc1Cl)n1nnnc1N1CCCN(Cc2ccccc2)c2ccccc21 1875346914 OOYYECDFFSRKOF-SFHVURJKSA-N 479.415 6.138 0 50 JKAA Cc1ccc(NC(=O)CS[C@H](C)c2nc(-c3cnn(-c4cccc(Cl)c4)c3)no2)cc1 1875351677 FHRIWMNOEBJLCW-OAHLLOKOSA-N 453.955 5.317 0 50 JKAA CCOC(=O)CCNC(=O)c1cc(/C=C/c2cccc(C)c2)nc2ccc(Br)cc12 2325855938 VNICSBGNNMMCSX-VQHVLOKHSA-N 467.363 5.159 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1cc2ccccc2o1 2325862450 USUOMIIBROIOKM-IBGZPJMESA-N 473.536 5.779 0 50 JKAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1 2325894442 SDIRCAZHIVHVPY-SANMLTNESA-N 459.565 5.137 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F 674404 SENRSTGLSNQPRD-BBRMVZONSA-N 456.877 5.519 0 50 JKAA CCOc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1 1059352 JNAMVNIZPNRCSC-UHFFFAOYSA-N 470.558 5.379 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)c1 1181122 GBONTLZFXUZYCL-UHFFFAOYSA-N 463.584 5.416 0 50 JKAA C[C@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccccc1 1441219 POKHPFXYRUQYKO-AMDXRBSFSA-N 461.311 5.224 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc2ccccc2oc1=O 1911823 LQLHAJLOIQSKLX-UHFFFAOYSA-N 453.903 5.604 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1OC 2257596 PSIBAQWJGQTALV-LOSJGSFVSA-N 490.922 5.301 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3Cl)nc3ccccc3c2=O)cc1 2259203 ZJXAOKJOUUPUKY-UHFFFAOYSA-N 494.016 5.785 0 50 JKAA COc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccc(Cl)cc4Cl)n3C)sc2c1 2696142 CCBNGUMBKPFWJR-UHFFFAOYSA-N 498.844 6.641 0 50 JKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(OC(F)F)cc3)c2C(=O)OC)C1 2735397 PGZQTWQETGWCKF-CQSZACIVSA-N 451.535 5.930 0 50 JKAA Cc1sc2nc(SCC(=O)Nc3ccccc3Cl)n(-c3ccc(Cl)cc3)c(=O)c2c1C 2835721 UHYGVDSZKMOFQJ-UHFFFAOYSA-N 490.437 6.102 0 50 JKAA COc1cc(NC(=S)NC(=O)c2ccc(F)cc2Cl)ccc1-c1cc2ccccc2oc1=O 2840562 DSZHYYALEQXMJD-UHFFFAOYSA-N 482.920 5.388 0 50 JKAA O=C(Nc1ccc(I)cc1C(=O)N1CCCCCC1)c1cccc2ccccc12 2841987 PIVKNFYFFIZNBZ-UHFFFAOYSA-N 498.364 5.713 0 50 JKAA COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)c(Cl)c1Cl 2842225 FEBGUENSSIISSI-UHFFFAOYSA-N 468.427 6.404 0 50 JKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 2850862 AREIYASBHXSFJQ-UHFFFAOYSA-N 470.978 5.172 0 50 JKAA CCOc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 2855447 ZJIMPWHUUZNZCE-UHFFFAOYSA-N 453.564 5.455 0 50 JKAA Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1Cl 2881307 FEAGHTRZVMMJCM-UHFFFAOYSA-N 456.801 5.033 0 50 JKAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)c1 2983543 FLCRHOIBODZZCD-UHFFFAOYSA-N 459.571 6.027 0 50 JKAA COc1ccc(C[C@H](N)c2ccc(OC)c(OCc3ccccc3)c2)cc1OCc1ccccc1 4352919 QURUWWAPSACQDY-SANMLTNESA-N 469.581 6.104 0 50 JKAA C[C@@H]1CCN(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)[C@H]2CCCC[C@@H]21 8444831 ANNWPYFGTIHSOE-CEQIKUNHSA-N 468.523 5.555 0 50 JKAA Cc1ccc(SCc2nc(-c3ccc(C(=O)NCc4ccccc4Cl)cc3)oc2C)cc1 8592406 IQSJOPHEYALGRU-UHFFFAOYSA-N 463.002 6.834 0 50 JKAA aggregator CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 11965448 ZBVNIIKQXRVPDG-AREMUKBSSA-N 481.562 5.696 0 50 JKAA Cc1[nH]c2c(C(=O)NC[C@@H](C)Oc3cccc(CN(C)Cc4ccsc4)c3)cccc2c1C 12000787 FVCFJYQHIMKEEF-GOSISDBHSA-N 461.631 5.676 0 50 JKAA C/C(=C\c1ccco1)CN1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1 14543025 JSZINKQFAJYZDH-DARPEHSRSA-N 483.612 5.225 0 50 JKAA Cc1ccc(C)c([C@@H]2C[C@@H]([C@H](C)c3ccccc3)Nc3c(C(=O)O)cc(Br)cc32)c1 14944351 IMXDIIJFEQFWHF-GQOCTPOGSA-N 464.403 6.884 0 50 JKAA COc1cc(CN(Cc2ccccn2)C(=O)c2sccc2C)ccc1OC1CCCCCC1 14968201 JPTAPSGYLRUWJB-UHFFFAOYSA-N 464.631 6.404 0 50 JKAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1c(Cl)cccc1Cl 16361462 ZOCYGDSAZZTLEI-UHFFFAOYSA-N 491.824 5.275 0 50 JKAA COc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)Nc4ccccc4)sc3n2)cc1 19908888 QYPDUGBMGGPENJ-UHFFFAOYSA-N 451.551 6.473 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3ccccc3C)c2C)sc2c1CCCCC2 20168513 UCRPCZBHLSHVPU-UHFFFAOYSA-N 496.702 6.173 0 50 JKAA Cc1c(Cl)cccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 20295716 XODSWCUWCJIVLW-UHFFFAOYSA-N 458.008 5.209 0 50 JKAA Oc1cc(-c2cccc3c2Oc2ccccc2S3)cc2c1OCCN(Cc1ccncc1)C2 55196082 YLEVDDOGVKIHJT-UHFFFAOYSA-N 454.551 6.106 0 50 JKAA O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc13)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 101360494 VGTQURCBKMLVFM-RCYOKLDESA-N 453.541 6.263 0 50 JKAA O=C(CN1CCOCC1)Nc1cccc(-c2cc(-c3ccc(Cl)cc3)c3ccccc3n2)c1 170618378 JIETURWKHVVUGJ-UHFFFAOYSA-N 457.961 5.493 0 50 JKAA COc1ccc(C2=NO[C@H]([C@](C)(O)CC[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@@]3(C)O)C2)cc1 245255201 GCMAYKSXNKXCQZ-ADXZKVTDSA-N 457.655 5.713 0 50 JKAA Cc1c2c(c(C)n1-c1ccccc1)C=CC(=C/C=C/C=C/C1=[N+](C)c3ccccc3C1(C)C)C=C2 685944519 UDQBHNYAIGDDCA-UHFFFAOYSA-N 457.641 7.879 0 50 JKAA C[C@@H](CCC(=O)NCc1ccccc1)[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 1857525694 YJXVFRWCHMYWTD-DJPIIRKESA-N 481.721 5.710 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2-c2n[nH]c(=NC(=O)c3ccc(F)cc3)s2)cc1F 1857800666 HPSRQAPJYLRLCJ-UHFFFAOYSA-N 489.507 5.019 0 50 JKAA CCC(CC)(C(=O)N[C@@H](C)CC1CCN(c2cc(C)nc(SC)n2)CC1)c1ccccc1 1875337821 GRUYXRLWUZRROU-IBGZPJMESA-N 454.684 5.376 0 50 JKAA Cc1csc([C@@](O)(CC(=O)N(C)C[C@@H](C)Cc2ccc(C(C)(C)C)cc2)C(F)(F)F)n1 1875343469 KHRZHERAODHYMA-NYHFZMIOSA-N 456.574 5.226 0 50 JKAA CC(=O)Nc1cccc(-n2nc(-c3ccc(SC(C)(C)C)cn3)nc2C2CC3(C2)CC2(CC2)C3)c1 1875347632 AJPXAMLEJAXINO-UHFFFAOYSA-N 487.673 6.616 0 50 JKAA CCOC(=O)[C@H](c1ccc(Cl)cc1Cl)N(C(=O)C[C@@H]1CC(=O)Nc2ccccc21)C1CC1 1875347714 WQWWVSQEZITPEK-PSLXWICFSA-N 475.372 5.105 0 50 JKAA COc1ccc(N2C(=O)c3ccccc3N(C)[C@H]2C2=Cc3cc(Br)ccc3OC2)cc1 2325760925 QEYCEIYRIFHNIU-XMMPIXPASA-N 477.358 5.356 0 50 JKAA COc1ccc(-n2c(COc3ccc(Cl)cc3Cl)nn(CN3CCCCC3)c2=S)cc1 622794 TXCRHHQIJRUZQT-UHFFFAOYSA-N 479.433 5.741 0 50 JKAA CCn1nc(C)c(NC(=O)/C=C/c2ccc(OC)c(COc3ccc(Br)cc3)c2)c1C 656674 TYNUQCUTAQUVML-NTUHNPAUSA-N 484.394 5.522 0 50 JKAA O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 724519 JYEITSYHRDWFFD-UHFFFAOYSA-N 451.737 5.996 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2cccc(Cl)c2C)cc1 982691 SCBFWBFMSJZVPH-UHFFFAOYSA-N 471.022 5.914 0 50 JKAA CCc1cccc(C)c1N(C(=O)Cn1c(COc2ccccc2)nc2ccccc21)[C@@H](C)COC 1156117 IHLLMUFBMAVFOX-QFIPXVFZSA-N 471.601 5.554 0 50 JKAA CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 1177170 WFAFFUJWPSNJSK-UHFFFAOYSA-N 460.331 5.757 0 50 JKAA COc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1Cl 1189915 RONPKQUKUZCMGB-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1=O 1430349 OPAKVWUJSVTODA-OAHLLOKOSA-N 484.358 6.060 0 50 JKAA Cc1ccc(O)c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Br)c1 1507267 LZIXUYQRJIHTIU-UHFFFAOYSA-N 497.296 5.505 0 50 JKAA Cc1sc(NC(=O)c2ccc(OCC(C)C)cc2)c(C(N)=O)c1-c1ccc(Cl)cc1Cl 2107927 CQZCNHVQQDRZCO-UHFFFAOYSA-N 477.413 6.416 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1cccc(F)c1 2221331 LHKFJMQWEUPXGM-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nnc2-c2ccc(Cl)cc2)cc1 2262663 VJVDPTPWUBWILM-UHFFFAOYSA-N 463.006 6.244 0 50 JKAA O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCC(Cc2ccccc2)CC1 2798837 KIDUTZGRXCVNNU-UHFFFAOYSA-N 461.509 5.329 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)cccc1-c1nc2cc(Cl)ccc2o1 2980966 AGGYOLFXEUWGAT-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1 3815899 MWULMTACIBZPGN-UHFFFAOYSA-N 482.005 5.251 0 50 JKAA in-vivo Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCC[C@@H]2CN(C(=O)c3cc4ccccc4[nH]3)CC[C@@H]21 11787946 URBFMYLNDJWNSG-NRYAXDJKSA-N 480.008 5.050 0 50 JKAA O=C(Nc1ccc(OC(F)(F)F)cc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 12360219 UDJPTKTZBVUNFF-UHFFFAOYSA-N 472.850 6.063 0 50 JKAA Fc1ccc(CN2CCC(c3nnc(SCc4cccnc4)n3Cc3ccccc3)CC2)c(F)c1 12456220 YXBRRTLTTULMBV-UHFFFAOYSA-N 491.611 5.672 0 50 JKAA CN(Cc1cscn1)C(=O)[C@H]1CC12CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 15069714 PNWNXLNWCOZCIK-RUZDIDTESA-N 460.647 5.172 0 50 JKAA COc1cc(/C=C2/SC(=S)N=C2O)cc(Cl)c1OCCOCCOc1ccccc1C 20419038 FXOJJODYPKAQDX-CPNJWEJPSA-N 480.007 5.461 0 50 JKAA CC(=O)n1cc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)c2ccccc21 25578116 VIYRZWNYJGMYES-AHWVRZQESA-N 476.363 6.851 0 50 JKAA COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)ccc1OCc1ccccc1 136782572 WMYNNKDBHMSULI-UQLRNRENSA-N 451.613 5.676 0 50 JKAA C[C@H](NC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F)c1ccccc1 239402554 QUBOFFLQXAYRNO-WHOFXGATSA-N 454.905 5.749 0 50 JKAA COc1ccc2nc(O)c([C@H]3CC(=O)Oc4c3c(C)cc3oc(=O)cc(-c5ccccc5)c43)cc2c1 253623930 TXBQVGUZCFFLKH-HXUWFJFHSA-N 479.488 5.472 0 50 JKAA biogenic O=C1C[C@H](c2cccc(OC(F)F)c2)c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263587006 AZYNZWYCFAQOED-QGZVFWFLSA-N 452.384 5.642 0 50 JKAA CCOc1cc(CN2CCC([C@H](Cc3cccc(C(F)(F)F)c3)N(C)C(=O)CC)CC2)ccc1O 299764450 ZUWFIURNQIGRRN-QHCPKHFHSA-N 492.582 5.501 0 50 JKAA COc1ccc(-c2noc([C@@H](NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)C(C)C)n2)cc1 334161512 BLPNYDASFBFKTC-DEOSSOPVSA-N 491.975 6.105 0 50 JKAA c1cncc(COc2cccc(-c3noc(-c4csc(-c5ccc6c(c5)OCCO6)n4)n3)c2)c1 904504914 DHSCRSAOXUKGJJ-UHFFFAOYSA-N 470.510 5.272 0 50 JKAA COc1cc(-c2nc(-c3cc(Cl)cc(Cl)c3O)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526234 DMCCSCFVUBHXRZ-UHFFFAOYSA-N 475.284 5.105 0 50 JKAA CCc1oc2ccccc2c1Cc1nc(-c2ccnc(Cl)c2)nn1[C@@H]1CCOC2(CCCC2)C1 1875348521 UIQZNLRDTAFTRM-LJQANCHMSA-N 477.008 6.557 0 50 JKAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1-c1ccccc1 1051369 YNRUIZDZSMJWQV-UHFFFAOYSA-N 460.530 5.327 0 50 JKAA Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Br)cc2)c(NCc2cccnc2)o1 1052805 UBABCLZAIVIBOB-UHFFFAOYSA-N 484.375 5.252 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1128442 ADFAPMWUXXHCMG-UHFFFAOYSA-N 481.323 5.052 0 50 JKAA CCOc1ccc(NC(=O)[C@@H](C)Sc2nc3ccc(NC(=O)c4ccccc4)cc3s2)cc1 1151810 UHABHIMGRIMVIP-MRXNPFEDSA-N 477.611 6.067 0 50 JKAA CC[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1nc(-c3ccccc3)cs1)C2=O)C(=O)c1ccccc1 1160246 QWHLOTMJRSFBOV-HSZRJFAPSA-N 496.544 5.429 0 50 JKAA Cc1cccc(C(=O)NC(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)c1 1427953 IWMBBWJRDRQJLF-UHFFFAOYSA-N 464.447 5.828 0 50 JKAA CC1(C)CN=C(N(C(=O)Nc2cccc(Cl)c2)c2ccc(OC(F)(F)Cl)cc2)S1 2192041 NGDLCWKLEXAJAE-UHFFFAOYSA-N 460.333 6.428 0 50 JKAA CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2384757 JAUKCFULLJFBFN-VWLOTQADSA-N 459.542 5.398 0 50 JKAA biogenic,in-vitro CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cccc(Cl)c4)n3N)ccc21 2422222 PISKWCBVONOFGY-UHFFFAOYSA-N 476.993 5.171 0 50 JKAA COc1ccc(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)cc1COc1cccc(Cl)c1Cl 2755279 FPDCMSBZLNTGQA-UHFFFAOYSA-N 489.786 6.646 0 50 JKAA O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2)c1sc2ccccc2c1Cl 2842889 LCZOREYIMMPGIN-CYBMUJFWSA-N 475.035 5.656 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3C)nc2c1 2844166 ICJNNLQPVUAZSI-UHFFFAOYSA-N 467.550 6.092 0 50 JKAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2)cc1 3105431 CEOAUIFQCSLBSS-UHFFFAOYSA-N 472.566 5.440 0 50 JKAA Cc1ccc2nc(-c3c(-c4ccccc4)c4cc(C)ccc4[nH]c3=O)cc(-c3ccccc3)c2c1 8425719 NBRGELMVQJMXSG-UHFFFAOYSA-N 452.557 7.694 0 50 JKAA O=C(CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)N1N=CC[C@@H]1c1ccccc1 9850302 LGHIJNKLBAFOHM-JOCHJYFZSA-N 458.974 6.002 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCc4c[nH]c5ccc(C)cc45)c3n2)cc1 13961345 VRLKGUWVTLBHAJ-UHFFFAOYSA-N 459.500 5.405 0 50 JKAA CC[C@@H](Nc1ncnc2sc(C(=O)N(CC)Cc3ccncc3)c(C)c12)c1cccs1 14983564 DEBPMPZXVQKBFM-QGZVFWFLSA-N 451.621 5.682 0 50 JKAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1[C@@H]1C[C@H]1c1ccc(Cl)cc1 20214144 GNWTYLBWHSENOD-RBUKOAKNSA-N 461.418 5.284 0 50 JKAA COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1Br 25583251 QMEIWQGMWVGANY-NZQKXSOJSA-N 453.311 5.839 0 50 JKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 101655519 WXZKGKOOZBXROH-SHUKQUCYSA-N 475.342 6.253 0 50 JKAA O=C(O)CCC1(CCC(=O)O)c2cc(Br)ccc2-c2ccc(Br)cc21 114982693 LZWOEPHIZWZPPV-UHFFFAOYSA-N 468.141 5.208 0 50 JKAA CCCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229984723 IEDYHFDKIHVILF-JIMJEQGWSA-N 456.542 5.307 0 50 JKAA CC(C)Oc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2Cl)cc1 239306081 GJPWYPVPEYZFJA-ZCYQVOJMSA-N 497.820 7.132 0 50 JKAA Fc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN([C@H]3CCCc4ccccc43)CC2)cc1 245257431 ZNNLMDBDJVWTJJ-WUFINQPMSA-N 467.588 6.239 0 50 JKAA CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 245324860 ATXDEDKBOFKTTG-UBFVSLLYSA-N 460.505 5.056 0 50 JKAA O=C1C[C@@H](c2cccc(OCc3cccnc3)c2)c2c(ccc(C(=O)c3ccccc3)c2O)O1 253414992 ZHTOQRXLWDOSRW-QHCPKHFHSA-N 451.478 5.038 0 50 JKAA CCCCCC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 253500212 ZPYPZEQRDUNLER-YYHCGADVSA-N 484.677 6.498 0 50 JKAA biogenic COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(F)cc6)coc5c43)c(O)nc2c1 253623824 NZEIYMGDICVJKP-LJQANCHMSA-N 483.451 5.303 0 50 JKAA biogenic Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(C)c1C(=O)Nc1cccc(Oc2ccccc2)c1 261495033 RGRILKOYDIWDIG-UHFFFAOYSA-N 486.881 6.601 0 50 JKAA COc1ccc(-c2[nH]c(-c3cccn3-c3ccc(Cl)cn3)nc2-c2oc(C)cc(=O)c2O)cc1 1772491295 VKVHBIAYEZHGIQ-UHFFFAOYSA-N 474.904 5.226 0 50 JKAA COc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2sc3cc(C)ccc3c2Cl)c1 1775975654 JVFJBFVTOYZJDQ-UHFFFAOYSA-N 488.012 6.654 0 50 JKAA CC(=O)N1CCC(c2nc(-c3ccc(OC[C@@H]4CCCO4)cc3)n(-c3c(C)cc(C)cc3C)n2)CC1 2325839965 KRRYMNAZIJQYFK-SANMLTNESA-N 488.632 5.143 0 50 JKAA Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)sc2c1 624571 UONHPJLWJUABRR-UHFFFAOYSA-N 451.548 5.727 0 50 JKAA COc1cc(C(=O)Nc2ccc(Br)c(C)n2)ccc1OCc1ccc(Cl)cc1 679568 SCQYSWYKVUWBGO-UHFFFAOYSA-N 461.743 5.646 0 50 JKAA O[C@H](CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 820878 FZHHRERIIVOATI-QGZVFWFLSA-N 474.196 5.793 0 50 JKAA in-vitro CC(=O)Nc1ccc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(-c3ccc(NC(C)=O)cc3)n2)cc1 844880 XHHFJENFHGZGSJ-UHFFFAOYSA-N 479.540 5.353 0 50 JKAA CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 863507 CNMQWADRYOUEMR-UHFFFAOYSA-N 477.007 5.690 0 50 JKAA COc1cccc(OCc2cc([C@@H]3Nc4ccccc4C(=O)N3Cc3ccco3)ccc2OC)c1 872744 NTIGBXWDDFPULP-HHHXNRCGSA-N 470.525 5.643 0 50 JKAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1 1078205 RTWAZOPUTOFASJ-UHFFFAOYSA-N 466.584 5.058 0 50 JKAA COc1ccccc1CC(=O)Nc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1 1113590 KUDUPUYRWVQYFB-UHFFFAOYSA-N 494.345 5.268 0 50 JKAA aggregator O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(Oc2ccccc2)cc1 1134546 NYDUXBADEUDEOW-UHFFFAOYSA-N 480.586 5.107 0 50 JKAA CCCCOC(=O)COc1ccc2c(=O)c(Oc3ccc(Br)cc3)c(C)oc2c1 1781313 NWQIDLSWJXSDMK-UHFFFAOYSA-N 461.308 5.378 0 50 JKAA CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CC[C@H](C)C2 1934992 HUFXEJYVHXMOLE-ZDUSSCGKSA-N 470.418 6.154 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1CC1CCCC1)C1(CCCCC1)Cc1ccccc1-2 2054771 KSOLYFGKVOCZQB-UHFFFAOYSA-N 466.647 5.514 0 50 JKAA biogenic Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccccc4Cl)c3)nc2c1 2122080 SRAMJUCEFWMHFA-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(C)ccc1C)c1ccccc12 2184801 UMYDPUIOUBHRCI-UHFFFAOYSA-N 467.543 5.115 0 50 JKAA CCOC(=O)c1c(N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2688080 AUQNGRNYKVJGKO-IBGZPJMESA-N 475.825 5.342 0 50 JKAA O=C(NCc1c(Cl)c(Cl)cc(Cl)c1OC(=O)c1cccc2ccccc12)c1ccccc1 2885470 MFEBSARJJSHFJX-UHFFFAOYSA-N 484.766 6.949 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)OCCOc1ccc(Br)cc1Br 2893396 MGLUHXPSDFAIBH-UHFFFAOYSA-N 483.971 6.146 0 50 JKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1cccc(Br)c1)O2 9171830 RRFGEYFUOGSDMF-AOYPEHQESA-N 489.800 7.498 0 50 JKAA CCOc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)ccc1O 12166574 QOVRSTHZLVICMN-MUUNZHRXSA-N 498.667 5.731 0 50 JKAA COc1cccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2C[C@H](O)c2ccccc2)c1 12371615 GUARAXQXNDYUND-LJAQVGFWSA-N 485.587 6.879 0 50 JKAA COc1ccc(CN2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)c(Cl)c1OC 14953548 UHBVLAAXRORQGU-HHHXNRCGSA-N 483.992 5.038 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)[C@H]2CCCCCN2C)C1 15004567 SFUFXCJTXALUCB-ZEQKJWHPSA-N 469.633 5.094 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(-c2ccc(Br)cc2)o1 16192789 JININBPEYKVCLV-UHFFFAOYSA-N 479.739 5.188 0 50 JKAA O=C(Nc1ccc(Cc2ccc(NC(=O)OC3CCCCC3)cc2)cc1)OC1CCCCC1 16401934 LIMGWHSDVWULRD-UHFFFAOYSA-N 450.579 7.040 0 50 JKAA Cc1cccc(NC(=O)CSc2nc3ccc(Br)cc3c(=O)n2Cc2ccccc2)c1 16474367 CGFDJBKCVQSYQB-UHFFFAOYSA-N 494.414 5.247 0 50 JKAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1nc(-c2ccccc2)cs1)C3 20235200 AGWRZAGXFHUBHY-QGZVFWFLSA-N 450.633 5.029 0 50 JKAA CCCC[C@H](CC)COC(=O)CCCCCCCCCCC(=O)OC[C@H](CC)CCCC 31771212 MTPSFISGWJGUGN-WMPKNSHKSA-N 454.736 8.407 0 50 JKAA in-vitro O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363772 BYCCXVPTAQEQND-JLHYYAGUSA-N 498.818 8.750 0 50 JKAA CC[C@H](NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2)c1ccc([C@H](C)CC)cc1 229877667 JAJAKRKUJBFAGW-AGUBECPHSA-N 499.497 6.117 0 50 JKAA CC(C)(C)[C@H]1CC[C@H]2OCCOCCO[C@H]3CC[C@@H](C(C)(C)C)C[C@@H]3OCCOCCO[C@H]2C1 248198449 SHJRQDXUSZYABF-HGJFOVQVSA-N 484.718 5.266 0 50 JKAA CCCCc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c(Cl)cc12 252695339 YLZWHYPNGMBLPI-QAQDUYKDSA-N 492.012 6.026 0 50 JKAA biogenic Cc1oc2cc3oc(=O)c(CC(=O)N[C@H]4CCCc5c4[nH]c4ccccc54)c(C)c3cc2c1C 409414760 OALZWOQMSCBGAW-QHCPKHFHSA-N 454.526 5.682 0 50 JKAA biogenic CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CN1C[C@@H](C(=O)NCC2CC2)CC1=O 888090634 LUBAADJHYHEKET-NCOMLRJUSA-N 450.667 5.195 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)NCc2ccco2)cc1 1775975916 MELBSQMPAZWNDM-CLJLJLNGSA-N 469.585 5.977 0 50 JKAA CCc1ccccc1Oc1ccc(CN(C)C(=O)c2cc3c(nc2O)CCC[C@@H]3O)c(Cl)c1 1875325542 OKDYCAXZQOMGGS-QHCPKHFHSA-N 466.965 5.437 0 50 JKAA O=C(CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)N1CCCCC1 948559 LLJZOJHKQFECPX-UHFFFAOYSA-N 481.672 5.274 0 50 JKAA O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccccc1I 1058873 DEFULYKKOZSVFY-UHFFFAOYSA-N 456.308 5.820 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 1147045 ILARENHTJBHNDX-UHFFFAOYSA-N 475.035 5.345 0 50 JKAA Cc1ccc2sc(-c3ccc(NCc4ccccc4OCC(=O)N4CCOCC4)cc3)nc2c1 1170713 SIJYZXNFJMTANW-UHFFFAOYSA-N 473.598 5.121 0 50 JKAA O=C(Nc1cccc(Cl)c1)[C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1178850 WHNBIJIIQCQWSD-HXUWFJFHSA-N 473.743 5.493 0 50 JKAA COc1cc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)ccc1-c1cc2ccccc2oc1=O 1852526 KMZOICZJYTYNAR-JXMROGBWSA-N 496.346 6.436 0 50 JKAA COc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 2070058 KALGZOIYUFQDQJ-UHFFFAOYSA-N 462.596 5.310 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 2541828 JSQGBAMWEZTFBG-UHFFFAOYSA-N 469.397 5.896 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3ccc(OC)cc3)n2)sc2c1CCCC2 2786109 KSNVQVHSDONENH-UHFFFAOYSA-N 483.615 5.000 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccc4ccccc34)n2-c2ccccc2)c(C)c1 2839496 QPVWPNGIZPRTKM-UHFFFAOYSA-N 464.594 6.435 0 50 JKAA COC(=O)c1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 2859615 ZBYBCASOSFRJHE-JOCHJYFZSA-N 477.875 5.118 0 50 JKAA C[C@H](NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1 2873253 BFXVRSAUQUJLPW-SFHVURJKSA-N 463.006 5.481 0 50 JKAA O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)C1=O)c1ccccc1 2980298 ZTHBXXOEGZWBIH-JAIQZWGSSA-N 491.874 6.538 0 50 JKAA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(Br)c2)N1c1ccc(F)cc1 3105539 FJICDJQGXHJOOM-FQEVSTJZSA-N 484.708 6.098 0 50 JKAA CC(=O)Oc1cc2c(cc1Cl)[C@]1(C[C@H](c3ccccc3Cl)O2)CC(C)(C)NC(=S)N1 8671047 HSOCGWRKFWFHGR-KNQAVFIVSA-N 465.402 5.284 0 50 JKAA aggregator CCOc1ccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)c4ccccc4n3)C2=O)cc1 9065115 PYHCKEFKJQBTBH-QFIPXVFZSA-N 455.539 5.120 0 50 JKAA CC1CCN(C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 9065139 ILSBQBFSDVBUSY-QGZVFWFLSA-N 480.244 5.412 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(C(=O)/C=C/c1ccc(F)cc1)CC2 12149523 UDLGQGPHXVIVON-CHGQMLAJSA-N 496.626 5.806 0 50 JKAA COc1cc(CN(Cc2ccncc2)C(=O)c2sccc2C)ccc1OC1Cc2ccccc2C1 12454354 BKJXJTWZLJLYDO-UHFFFAOYSA-N 484.621 5.849 0 50 JKAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N(C)Cc2ccccc2)C1 12456742 AXONUGZCJMCFIH-JOCHJYFZSA-N 486.612 5.352 0 50 JKAA Cc1cc(C)c(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)cc1C 14535908 QWBXFWLYCSEMMO-UHFFFAOYSA-N 482.628 5.006 0 50 JKAA CN1CCC[C@@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(C(=O)c2cccs2)C3)C1 14879108 PHTOEQYWLLEECW-LJQANCHMSA-N 497.060 5.824 0 50 JKAA CC[C@](C)(Nc1ccc(C)cc1)c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 15636792 LIJIUTCRNKZDLS-ZTFJJQMRSA-N 472.464 7.326 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)NCc4ccccc4)sc3n2)cc1OC 16474521 IHJWQDMWHVZONT-UHFFFAOYSA-N 487.503 5.512 0 50 JKAA c1ccc(Oc2cccc(OCCCCCCOc3cccc(Oc4ccccc4)c3)c2)cc1 16662179 SKJKADCBTJJDHO-UHFFFAOYSA-N 454.566 8.289 0 50 JKAA CCOC(=O)c1c(NC(=S)N2CCN(c3ccc(O)cc3)CC2)sc(C)c1-c1ccccc1 20168127 CBTUUIKROIUKSZ-UHFFFAOYSA-N 481.643 5.125 0 50 JKAA COc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@H](NCCCCCCN4C(=O)CCC4=O)[C@@]3(C)CC[C@@H]21 38142943 CJHWFIUASFBCKN-LEGRXYIASA-N 466.666 5.219 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)[C@@H](O)C[C@@]34C)[C@@H]2C1 95869726 VZRKWGPIZJDNHC-LUNVCWBOSA-N 488.665 5.023 0 50 JKAA biogenic,in-vitro O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2c(F)cccc2Cl)C(=O)N1c1cccc(C(F)(F)F)c1 137961822 DNMZZPBAOQSDOY-PCCBWWKXSA-N 490.840 5.549 0 50 JKAA CC[C@@H](C)c1ccc([C@@H](C)NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 229877752 ZYNNNDGUBJAXQM-UFHWLWFHSA-N 485.470 5.727 0 50 JKAA Cc1cc(C)c(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 229955902 WHEUFGRVKOTSBF-KJYTXNCISA-N 462.549 5.816 0 50 JKAA CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@]23C)[C@@]2(C)CC[C@H](C(C)=O)C[C@H]12 257347223 ALCYIRMOMQRMQP-PTKNIHOISA-N 486.781 8.245 0 50 JKAA CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]4[C@H]3C[C@H](O)[C@@]2(O)C1 257347839 VOKRVQWGBJYQCH-ZELSYXRPSA-N 462.715 6.125 0 50 JKAA O=C(O)[C@H]1c2ccc(Br)cc2CCN1C(=O)OCC1c2ccccc2-c2ccccc21 1772716091 OPMNWYWKYAMPRA-HSZRJFAPSA-N 478.342 5.382 0 50 JKAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCCCC3)no2)cc1OC 1775976142 KEFDIVBEJFBJHO-DEOSSOPVSA-N 491.632 5.613 0 50 JKAA O=C(CC(C1CCC1)C1CCC1)N[C@@H]1CC[C@H]2CN(c3nc4cc(F)ccc4o3)CC[C@H]2C1 1875337676 CMFGDKLWVMRIKQ-JAXLGGSGSA-N 453.602 5.685 0 50 JKAA CC(C)(C)OC(=O)N1CCC(c2nc(CCC(F)(F)F)nn2-c2cc(F)cc(Cl)c2)CC1 1875347211 KVNHJSKYWJCAKY-UHFFFAOYSA-N 476.902 5.669 0 50 JKAA CN(C)c1ccccc1Cn1nc(C2CC2)nc1-c1ccc(Oc2ccc(Br)cn2)cc1 1875348842 DOXVABQVLXUBGL-UHFFFAOYSA-N 490.405 5.887 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 2084292182 CZCROZIJKBXZDP-YAVVPVRMSA-N 456.667 6.285 0 50 JKAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4Cl)cc3)C2=O)c1 1053348 CXOJZIWYJLJTEQ-UCQKPKSFSA-N 492.984 5.902 0 50 JKAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc5ccccc45)cc3n2)cc1 1183230 MNRQPNDEGHHPFO-UHFFFAOYSA-N 481.581 5.408 0 50 JKAA COc1cc(NC(=S)NC(=O)c2cccc(Cl)c2)ccc1NC(=O)c1cc2ccccc2o1 1414016 AVXRJGCZLGVRDA-UHFFFAOYSA-N 479.945 5.474 0 50 JKAA CC(C)OC(=O)COc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1 1770082 MFOGHFQIULODLD-UHFFFAOYSA-N 456.416 5.962 0 50 JKAA COC(=O)Cc1c(C)c2cc(Cl)c(OCC(=O)c3ccc(-c4ccccc4)cc3)cc2oc1=O 2856142 MLBJDDPHKRABOM-UHFFFAOYSA-N 476.912 5.399 0 50 JKAA O=C(Nc1ccccc1C(=O)OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1ccccc1 2862684 LQUPQHKQGBGHIT-UHFFFAOYSA-N 485.561 5.270 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(Cl)cc3Cl)o1)Nc1ccccc1-2 2897218 MMHGMBXFPMTMAW-IBGZPJMESA-N 457.342 6.330 0 50 JKAA C[C@H]1CCc2c(sc(NC(=O)COc3ccccc3)c2C(=O)Nc2ccccc2Cl)C1 3002444 MJADFQGMUJSAQK-HNNXBMFYSA-N 454.979 5.796 0 50 JKAA O=C(c1ccc(F)cc1)[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN12 8426560 JXNWIJMOCNBXED-NFBKMPQASA-N 451.295 5.341 0 50 JKAA CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3ccccc3)C2)c1 9495064 HUKHKEAQMQQHFC-HSZRJFAPSA-N 467.978 5.093 0 50 JKAA CCOc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc(Cl)c(F)c1)C(=O)N3C(C)(C)C[C@@H]2C 12411641 DRQDMXBXMIYYEV-RKNYENMMSA-N 474.985 5.443 0 50 JKAA Cc1cccc(C)c1OCCn1cc(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc21 13943740 SXRUNRWXVXSAMQ-XYGWBWBKSA-N 465.578 5.107 0 50 JKAA O=C(C(c1ccccc1)c1ccccc1)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1 14996498 QVRAMFJBACESDR-RUZDIDTESA-N 466.585 5.278 0 50 JKAA COc1ccccc1[C@H]1Cc2c(C(=O)NCC(C)C)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 15005584 JZRRETNVXRBFCZ-HSZRJFAPSA-N 483.033 5.583 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C4CCCCC4)cc3)n2C)cc1 16286107 JSYMJSUIHAKOOG-UHFFFAOYSA-N 480.634 5.571 0 50 JKAA Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 18197044 OUAVMRHESZIHQC-XSTNUBKUSA-N 478.518 6.034 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)sc(C(=O)OC)c1C 20168090 ZFRGIVSVTBLYOA-UHFFFAOYSA-N 489.553 5.191 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)cc3)nc21 20602901 DEKUHOGJUPVDFJ-UHFFFAOYSA-N 459.905 6.100 0 50 JKAA COc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 25578094 OZQUFMTZLYSPGR-IGKIAQTJSA-N 485.381 6.853 0 50 JKAA COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@H]4[C@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@]54C)[C@@]3(C)CC[C@]2(C)CC1 43604311 GSIDIGLXCWJQPN-UTPHUUOYSA-N 480.689 6.629 0 50 JKAA biogenic Fc1ccc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)cc1 55309696 FTCXEDUYAWABST-JOCHJYFZSA-N 476.573 5.665 0 50 JKAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C)cc4C)N(c4ccccc4)O[C@H]3C2=O)cc1 230041926 YLBGUIGLMBCHGJ-JIMJEQGWSA-N 456.542 5.143 0 50 JKAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@@H](c1ccc(-c3ccccc3C(=O)O)o1)CC(=O)O2 253403416 HDUIRSKQILPXNF-OAQYLSRUSA-N 492.483 6.168 0 50 JKAA biogenic COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)cc(OC)c1O 409415608 SIQDVXFIGZSKLY-DEOSSOPVSA-N 489.572 5.260 0 50 JKAA COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)O[C@@H](c2ccccc2)c2cccc(F)c2)CC1 726343826 AZUMIPTYIJDORF-VWLOTQADSA-N 481.951 5.673 0 50 JKAA COc1cc2c3c(c1)/C(=C1\C(=O)N4c5c(cc(OC)cc51)C(C)=CC4(C)C)C(=O)N3C(C)(C)C=C2C 1848442491 ZWFGHOOXKDUXQD-WCWDXBQESA-N 482.580 5.699 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)nn2[C@H]2CCS(=O)(=O)C2)cc1 1857797678 DVXXYFNAWQQJRJ-INIZCTEOSA-N 497.926 5.143 0 50 JKAA O=C(CCc1nnc(-c2cc3ccccc3o2)o1)OCCCOc1ccc(Br)cc1 1875352783 DWVXUJIQVVSIDG-UHFFFAOYSA-N 471.307 5.190 0 50 JKAA CCOc1ccc(-c2c(C)sc(NC(=O)c3cncc(Br)c3)c2C(=O)OC)cc1 937581 FZBBRBGPFVGCOJ-UHFFFAOYSA-N 475.364 5.319 0 50 JKAA O=C1CN(C(=O)Nc2ccc3ccccc3c2)[C@H](c2ccccc2)c2cc(Br)ccc2N1 1050508 MIXFKPPEEQSCCS-RUZDIDTESA-N 486.369 6.178 0 50 JKAA O[C@@H](COC(c1ccccc1)c1ccccc1)Cn1cnc(-c2ccccc2)c1-c1ccccc1 1157185 AYZWHGUEOJDKGC-MUUNZHRXSA-N 460.577 6.384 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)cc1 1474812 ADTMBSUQPGEUOJ-UHFFFAOYSA-N 480.387 5.187 0 50 JKAA C[C@H]1CCc2c(sc3nc(SCC(=O)NCCc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 1895953 OBMMDITWKKAYSL-SFHVURJKSA-N 489.666 5.023 0 50 JKAA C[C@@H](OC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)C(=O)c1ccccc1 2079464 PROAMYMQGMPQJP-MRXNPFEDSA-N 460.327 6.093 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)cc1Cl)Nc1ccccc1-2 2086900 DLLIUVWTKAASDH-FQEVSTJZSA-N 458.971 5.605 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 2351678 LLIGDSPROCJYSL-UHFFFAOYSA-N 491.060 6.924 0 50 JKAA COC(=O)c1c(NC(=O)COc2c(C)cc(C)cc2C)sc2c1CC[C@H](c1ccccc1)C2 2726994 RJAYHVSAFXYWDN-FQEVSTJZSA-N 463.599 5.750 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCCO5)c3n2)s1 2792269 JGFVEKLPFKNWGD-UHFFFAOYSA-N 474.464 5.063 0 50 JKAA CCOc1cc(NC(=O)CSc2nccc(-c3ccc4ccccc4c3)n2)ccc1OC(F)F 2805548 CJYZTXZETFZGDC-UHFFFAOYSA-N 481.524 6.028 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 2849741 WIGXWDSDYOTCTN-CQSZACIVSA-N 454.313 6.116 0 50 JKAA CCc1cc(Br)ccc1NC(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC 2853390 ZOURBIKHJTWFQN-UHFFFAOYSA-N 489.460 6.644 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1cc(Cl)c(Cl)cc1Cl 2869379 ASDMHPSNNQESHN-UHFFFAOYSA-N 483.804 5.719 0 50 JKAA Cc1cc(C)c(NC(=O)[C@H](C)Sc2nnc(-c3cccc(F)c3)n2-c2ccccc2)c(C)c1 2870044 KFDMPMZLNZOTCI-IBGZPJMESA-N 460.578 6.118 0 50 JKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc2C)c1 2871571 HYOVNKIEKXFGHV-UHFFFAOYSA-N 459.365 5.119 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4C)ccc3o2)cc1Cl 2978438 KFBXXGOGTYXMSZ-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA COc1ccccc1N1C(=O)c2ccccc2N[C@@]12C(=O)N(Cc1ccccc1F)c1ccccc12 2999115 USRZQXABGJNUOT-GDLZYMKVSA-N 479.511 5.306 0 50 JKAA CCN(CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 3828080 HYHNPUGUPISSQO-FYWRMAATSA-N 462.956 5.585 0 50 JKAA in-vitro CC(c1ccccc1)(c1ccc(NC(=O)c2ccccc2)cc1)c1ccc(NC(=O)c2ccccc2)cc1 6190912 KRDZIMGEIKPFFD-UHFFFAOYSA-N 496.610 7.546 0 50 JKAA Cc1ccc(N2C[C@H](c3nc4ccccc4n3CCCCOc3ccccc3)CC2=O)c(C)c1 8752768 WDUZYFPFQGZAMF-HSZRJFAPSA-N 453.586 6.033 0 50 JKAA CC(C)CCOC[C@@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 9183480 JCFKAXYHTKFVAS-MPMWTEJESA-N 478.998 5.067 0 50 JKAA O=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(OCCc2ccccn2)cc1)C1CCCC1 12190489 RWBAMJIXQMGKOW-UHFFFAOYSA-N 468.519 6.307 0 50 JKAA COc1ccc(CN(C(=O)c2cc3c([nH]c2=O)CCCC3)C2CCCC2)cc1OCc1cccs1 12217896 ZMKASDBDWFHGHT-UHFFFAOYSA-N 492.641 5.488 0 50 JKAA CN1CCCCC[C@H]1C(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12247115 BUZBOZOHCGYHLN-NDEPHWFRSA-N 475.608 5.245 0 50 JKAA COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)cc1 12370946 ADXJBCPKYQPNMG-UHFFFAOYSA-N 473.476 5.368 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2cccc3cccnc23)CC1 14978764 CVEZZMGMRYRCKT-AREMUKBSSA-N 488.031 6.077 0 50 JKAA O=C(Cc1csc(-c2ccccc2)n1)NCCN1Cc2ccccc2O[C@H](c2ccsc2)C1 14991759 XAZASUGPIXGIOG-DEOSSOPVSA-N 475.639 5.166 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN23)cc1 15227333 FWLBTDSKOLXXGY-URXFXBBRSA-N 463.331 5.210 0 50 JKAA Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1 20224140 NCZYSQOTAYFTNM-UHFFFAOYSA-N 471.523 5.457 0 50 JKAA in-vitro Cc1ccc(Cn2cc(Br)c(NC(=O)c3cccc(OCc4c(C)noc4C)c3)n2)cc1 20617577 OJIITJYPBIIENO-UHFFFAOYSA-N 495.377 5.438 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 25575319 OQXNSTALAGJTOP-DHIUTWEWSA-N 481.770 6.451 0 50 JKAA CC(C)c1ccc2ccc(C(C)C)c(N3C=[N+](c4c(C(C)C)ccc5ccc(C(C)C)cc45)CC3)c2c1 86012781 MWMAPCBAQKCMRC-UHFFFAOYSA-N 491.743 9.679 0 50 JKAA C[C@@H](CCC(=O)NCc1ccncc1)[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 206183530 NWKYELOPIHPQSE-IRLDMPEESA-N 482.709 5.105 0 50 JKAA CC(=O)OC1=C2[C@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]2(C)C1 257348302 DEALIEIDILAQAK-KFGFPKJKSA-N 498.748 7.872 0 50 JKAA CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)C[C@H]1OC(C)=O 257349554 OXIWJSLKPDAMRJ-FOYKZHNCSA-N 488.753 7.581 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc(C)s3)CC2)N(C)Cc2ccccn2)c1 299759940 PPCHCCZUNVQMEU-VWLOTQADSA-N 463.647 5.056 0 50 JKAA C[C@H](CCC(=O)NCc1ccccn1)[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 334162220 PZIMRCURBIMAQI-SCJBMQFHSA-N 482.709 5.105 0 50 JKAA C[C@@H](CCC(=O)NCCC1=CCCCC1)[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 1857525590 LJUXDQVJXWJXEQ-KPCRGDLISA-N 499.780 6.400 0 50 JKAA CC[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccc(C)cc1 2325861159 HOEQBBODDMXKAI-HHHXNRCGSA-N 461.569 5.731 0 50 JKAA CCc1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C)cc4)N3C2=S)cc1 625291 BSYLQERMYMPDMV-AHWVRZQESA-N 451.595 5.687 0 50 JKAA O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1cn(-c2ccccc2)nc1-c1ccccc1 649243 TVCVPWMTLTZTBS-UHFFFAOYSA-N 488.378 6.343 0 50 JKAA CC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)cc1 713245 UMZBXRVOEXSVKD-UHFFFAOYSA-N 496.013 6.135 0 50 JKAA CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc3ccccc3c2)cc1Cl 822156 NETOOFXEZXCITM-UHFFFAOYSA-N 473.978 5.721 0 50 JKAA c1ccc(N(c2ccccc2)c2nc(-n3cnc4ccccc43)nc(-n3cnc4ccccc43)n2)cc1 848762 FFYSMWOBEAKMGH-UHFFFAOYSA-N 480.535 6.019 0 50 JKAA O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 1072944 HXNGFYZLCLPCNU-JYFHCDHNSA-N 466.585 5.485 0 50 JKAA biogenic,in-vitro Cc1ccccc1NC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@]3(C)C2=O)cc1 1111868 NBJAORGKVWUURF-DYIGVOLASA-N 498.582 6.034 0 50 JKAA CCCCCOc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1OC 1799612 LHULBUOIOJQAAQ-CXUHLZMHSA-N 486.637 7.501 0 50 JKAA CC[C@@H](C)c1ccc([C@@H](C)NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 2108739 GPJZDTRFQPVSKD-IAGOWNOFSA-N 478.543 6.347 0 50 JKAA O=C(CSc1nccc(-c2ccc(Br)cc2)n1)Nc1ccc(OC(F)(F)F)cc1 2805551 OQPNWLSCWUZXHG-UHFFFAOYSA-N 484.297 5.536 0 50 JKAA CC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3cccc4ccccc34)cc12 2840514 FVSSIPPKCHSYOL-UHFFFAOYSA-N 458.333 5.660 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)C3=O 2861995 PPKGXBBTIDGERU-HSZRJFAPSA-N 464.348 6.462 0 50 JKAA Ic1cccc(-c2nc(-c3ccccc3)c(-c3cccc4ccccc34)[nH]2)c1 2896682 ZFFGIVJHQAISIC-UHFFFAOYSA-N 472.329 7.169 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 6925004 BFJOCYFSSYKAAR-PXDATVDWSA-N 450.922 5.608 0 50 JKAA COC(=O)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 9044319 JEJXVHISISWCOK-RXVVDRJESA-N 453.292 5.071 0 50 JKAA CCOc1c(Br)cc(CNc2ccc(-c3nc4ncccc4o3)cc2)cc1OC 10315370 YBFODYYWIYESQJ-UHFFFAOYSA-N 454.324 5.672 0 50 JKAA O=C([C@H]1Cc2ccccc2O1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 11912511 SXGWUEJXJLPGLF-GDLZYMKVSA-N 482.555 5.375 0 50 JKAA FC(F)(F)c1ccc2c(c1)nc([C@@H]1CCCO1)n2C1CCN(Cc2ccc3c(c2)OCO3)CC1 12151324 OMJVEUMVQHNHCW-QFIPXVFZSA-N 473.495 5.472 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 12278569 OJIJVZNAHBBYJQ-NDEPHWFRSA-N 497.668 5.214 0 50 JKAA C[C@H](O)c1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)c1 12383752 VBVSMZMCPRYGGR-KHDYIWLOSA-N 464.875 5.502 0 50 JKAA O=C1C[C@@H](c2ccc([C@H]3CC(=O)n4c(nc5ccccc54)S3)cc2)Sc2nc3ccccc3n21 13798915 JBXJMTBWWDNTST-SZPZYZBQSA-N 482.590 6.141 0 50 JKAA Cc1cc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c2c(C)nn(-c3ccccc3)c2n1 13960983 VSAVDAIICHVORR-UHFFFAOYSA-N 498.590 5.820 0 50 JKAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4ccc(-c5cccc(Cl)c5)o4)CC3)C2=O)cc1 14733848 XNCWPYNUZPXSLT-UHFFFAOYSA-N 493.991 5.037 0 50 JKAA CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 14746247 CMGYSIBTPVPKFB-UIOOFZCWSA-N 492.708 5.152 0 50 JKAA C[C@H](CCN1CCC2(CC1)C[C@@H]2C(=O)NCC1(c2ccccc2)CCOCC1)c1ccccc1 14879335 WCAZGJFCYQJIGE-SHQCIBLASA-N 460.662 5.147 0 50 JKAA COCc1c(C(=O)N(C)Cc2cc3ccccc3s2)c(=O)cc(C)n1Cc1cccc2ccccc12 14959447 VDNHSAXGCWMMRB-UHFFFAOYSA-N 496.632 5.992 0 50 JKAA Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)CCc2scnc2C)CC1 14980683 UWHJEFXSGGPXFZ-UHFFFAOYSA-N 483.641 5.618 0 50 JKAA CO[C@H](C(=O)Nc1cccc2c(NC(=O)[C@H](OC)c3ccccc3)cccc12)c1ccccc1 15636338 PPABTXXGRIUTBU-WMPKNSHKSA-N 454.526 5.492 0 50 JKAA COc1ccc(Br)cc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 16361996 OONJODUBAYMPCS-AWNIVKPZSA-N 467.750 5.981 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3cc(Cl)ccc3n2)s1 18196191 XSHKMWORTQIEFB-UHFFFAOYSA-N 462.018 5.883 0 50 JKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)Nc2ccccc2C)C1 20563073 XLZXGESJMCVVFE-QGZVFWFLSA-N 464.635 5.836 0 50 JKAA O=S(=O)(Nc1ccc(Nc2ccccc2)c(NS(=O)(=O)c2ccccc2)c1)c1ccccc1 22298855 QTPUSKCGOFFYSF-UHFFFAOYSA-N 479.583 5.032 0 50 JKAA O=C(N[C@H](SC1=NCCS1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 25577755 UZRCBXGYHXOKCY-QGZVFWFLSA-N 459.851 5.467 0 50 JKAA c1ccc(-c2csc3ncnc(N4CCN(CCOc5cccc6ccccc56)CC4)c23)cc1 54290425 QRLQFWWGWUYGKK-UHFFFAOYSA-N 466.610 5.713 0 50 JKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4Cl)cc3)nn2)c(C)c1C 65364790 VYOOVEQQIDYIFC-UHFFFAOYSA-N 450.905 5.376 0 50 JKAA Cc1cc(C)c(C2=c3cc4c(cc3-c3ccccc32)=C(c2c(C)cc(C)cc2C)c2ccccc2-4)c(C)c1 169496416 RVYZMPWWAUBURT-UHFFFAOYSA-N 488.674 7.993 0 50 JKAA Cc1cccc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 170618372 ZGQNFWHBBHPDQP-MHZLTWQESA-N 492.579 5.780 0 50 JKAA COc1ccc([C@H]2CC(c3cccc(OC)c3)=NN2C(=O)c2ccc(Br)o2)cc1 170620223 UMNMMOHWEFNIBL-LJQANCHMSA-N 455.308 5.051 0 50 JKAA C[C@H]1[C@H](C)CC[C@]2(C(=O)O)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]12 242543353 JXSVIVRDWWRQRT-PUURFOQUSA-N 488.709 5.033 0 50 JKAA endogenous,in-man CN(CC1CCCCC1)P1O[C@H]2CC[C@H]3CCCC[C@@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1 605655273 MZYSKBBMIUFTMP-XRPYLCIQSA-N 461.671 7.942 0 50 JKAA O=C(NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1)c1cc2cc(C(F)(F)F)ccc2s1 1775972407 ZIMBUQPXZUCSMS-FQEVSTJZSA-N 494.538 6.090 0 50 JKAA CC[C@]12C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1C(C)=C(CC[C@H](C)CNC(C)=O)O2 1857524690 XDYAORUBBXVCPQ-NBETZEMQSA-N 483.737 6.542 0 50 JKAA CON(C)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(F)cc2)c1 1857798636 SLCLKJJRWOHSIN-DTQAZKPQSA-N 457.505 5.290 0 50 JKAA CCc1cccc(CC)c1NC(=O)Cc1noc(-c2cccc(-c3noc(CC(C)(C)C)n3)c2)n1 2325776794 ZVVVGMJZYYUUNX-UHFFFAOYSA-N 473.577 5.681 0 50 JKAA COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1F)c(C)n2C(=O)c1ccc(Cl)cc1 784117 QYTZXAXXZADNHI-UHFFFAOYSA-N 478.951 5.341 0 50 JKAA O=C(NCc1cccc(Br)c1)c1cc(-c2ccncc2)nc2c(Cl)cccc12 1074085 UVCDSPQRIAHJDU-UHFFFAOYSA-N 452.739 5.643 0 50 JKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 1149762 IZTMSWJJCYXISQ-UHFFFAOYSA-N 450.944 5.011 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1 1172381 TUFIKPQFHCOKNI-UHFFFAOYSA-N 491.382 5.039 0 50 JKAA CC(C)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 1174989 PSQUYWSPFFWJQY-UHFFFAOYSA-N 456.995 5.293 0 50 JKAA CCc1ccccc1NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 1219234 QXXJYYVLTOOOHD-UHFFFAOYSA-N 487.419 5.154 0 50 JKAA COc1cc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C2)cc(OC)c1OC 1446149 JUJMZUVZARZLJY-MRXNPFEDSA-N 455.551 5.141 0 50 JKAA Cc1nc2ccc(-c3ccc4nc(C)n(-c5ccccc5)c(=O)c4c3)cc2c(=O)n1-c1ccccc1 2066289 UWPLVRMFCUIKKL-UHFFFAOYSA-N 470.532 5.369 0 50 JKAA Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1cc(Cl)ccc1O[C@H]2c1ccccc1Cl 2246905 KSMMVGDQKVNGEL-GOTSBHOMSA-N 465.315 5.937 0 50 JKAA CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 2836891 LDSFNCPXUAMLPW-UHFFFAOYSA-N 465.358 5.045 0 50 JKAA CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccc(OC)cc1 2837098 UYEUXYFDXKEZIY-UHFFFAOYSA-N 465.604 5.136 0 50 JKAA CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccc(Cl)c(Cl)c1 2842895 FFLNVXFNHWTWAG-UHFFFAOYSA-N 457.386 6.156 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(Br)c1 2979860 FGUXBLWJRXVINR-UHFFFAOYSA-N 468.401 5.853 0 50 JKAA CCOc1cccc(NC(=O)N(C(=O)Nc2cccc(OCC)c2)c2cccc(OCC)c2)c1 4583365 IRHBZNVHRXILMR-UHFFFAOYSA-N 463.534 6.153 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 7059467 ZJPBXEJZXFEEBX-JTHBVZDNSA-N 469.766 6.353 0 50 JKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 8426608 ZGERWUJHOYIUBI-RBBKRZOGSA-N 474.185 6.998 0 50 JKAA CCCOc1ccc(-c2cc(C(=O)NCc3ccccn3)c3cc(Br)ccc3n2)cc1 8450621 QNSLVEJWBJEUMH-UHFFFAOYSA-N 476.374 5.778 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3OC)n2C2CCCCC2)cc1 9614258 BMTINEOKBUFUDO-UHFFFAOYSA-N 452.580 5.198 0 50 JKAA COc1ccc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)cc1 11869678 POKBWYRANJCLAG-AREMUKBSSA-N 463.549 5.277 0 50 JKAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)c3csc(C)n3)CC2)cc1OC 12246143 YRCMAHZRPXUPGI-UHFFFAOYSA-N 480.565 5.102 0 50 JKAA CCCC(=O)N1CCC(O)(c2ccc3oc(C(=O)N4CCC[C@H](c5ccccc5)CC4)cc3c2)CC1 14965944 KGDJMVDAXNBQCW-QHCPKHFHSA-N 488.628 5.453 0 50 JKAA CCOc1ccccc1CN1CCC(c2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)CC1 14990812 FVEKKMTXPZWANJ-RUZDIDTESA-N 492.689 5.376 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Br)c1)N(c1ccc(C)cc1)C(=O)C2 16676162 XOWMYECLIODXKG-DEOSSOPVSA-N 452.348 5.453 0 50 JKAA Cc1cc(Cl)ccc1OCC(=O)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 19792464 XVPVAEGFRMRTIB-UHFFFAOYSA-N 499.014 5.952 0 50 JKAA O=C(Oc1ccc([C@H]2COc3cc(OC(=O)c4ccccc4)ccc3C2)cc1)c1ccccc1 25553781 SHXMPYGSXSUWHW-XMMPIXPASA-N 450.490 5.844 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 25582052 GSQJNZBAMQEOBT-LADGPHEKSA-N 451.339 6.393 0 50 JKAA Brc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@H]2[C@H]3c2ccccc2)cc1 34895787 OEYRRPJGBREHPR-IRYNNBNGSA-N 465.479 7.678 0 50 JKAA COc1ccc([C@H]2CC(c3cc(OC)cc(OC)c3)=NN2C(=O)c2ccccc2Cl)cc1 170615695 OISWXRXWXSOFCZ-XMMPIXPASA-N 450.922 5.357 0 50 JKAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCCC[C@H]12 247996874 DFQKDNHRHDLHSE-UNMCSNQZSA-N 458.787 5.427 0 50 JKAA COC(=O)C[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 257348832 JFWMQMQYQMZQHZ-GCNDFLHYSA-N 476.654 5.318 0 50 JKAA CC(=O)O[C@@H]1[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1CC[C@@H]1[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 257350750 ZXMOVNUGIHNXOB-RAPAOVJWSA-N 488.753 7.581 0 50 JKAA Brc1ccc(-n2c3cc(Br)ccc3c3ccc(Br)cc32)cc1 584907066 MKSHSKZVLIHXMT-UHFFFAOYSA-N 479.997 7.071 0 50 JKAA in-vitro O=c1oc(-c2nc(-c3ccc(Br)cc3Cl)no2)cc2c(Br)cccc12 1875334919 KEUQGJOLVHKNGL-UHFFFAOYSA-N 482.515 5.688 0 50 JKAA Cc1c(Cl)nc(C2CC2)nc1N1CC([C@H]2CCCCN(C(=O)[C@H]3CCCC4(CC4)C3)C2)C1 1875337048 QHLARNLUXMKPQK-PMACEKPBSA-N 457.062 5.351 0 50 JKAA O=S(=O)(CC12CCC(CC1)CC2)N[C@@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)c1 1875343886 XQGWUIFGYSZRJA-QJVIICBYSA-N 455.517 5.824 0 50 JKAA COc1ccc(C(=O)N[C@H](CCc2ccc(F)c(F)c2)c2ccc(F)c(F)c2)cc1OC(F)F 2325873574 LXDLHKMMQDYLTE-HXUWFJFHSA-N 483.408 5.957 0 50 JKAA CCOC(=O)c1sc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(C(=O)OCC)c1C 715554 WOHJQIRLCQTRSX-UHFFFAOYSA-N 476.938 5.279 0 50 JKAA O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2cc(Cl)ccc2Cl)cc1 1009239 DAUIFVKKWIFVLJ-UHFFFAOYSA-N 452.341 6.070 0 50 JKAA C[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)c2C(N)=O)C1 1065938 CAIMPRBJWJRQTJ-NSHDSACASA-N 459.365 5.247 0 50 JKAA O=S(=O)(Nc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 1116668 HOOSYTFGPJJCGP-UHFFFAOYSA-N 472.975 5.095 0 50 JKAA Cc1ccccc1Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@]3(C)C2=O)cc1 1179620 QMGNVTNNVDMETM-WKEPISQGSA-N 471.556 6.574 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 1822993 YKKMHKMNXHLMCB-UHFFFAOYSA-N 487.387 6.419 0 50 JKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccccc1-c1ccccc1 1901843 ZVORQDUSSGWRHK-UHFFFAOYSA-N 459.661 8.077 0 50 JKAA COc1ccccc1-c1cc(C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)c2ccccc2n1 2111390 WKPPVTWSPCZBIU-UHFFFAOYSA-N 479.605 7.211 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cccs1 2393762 HKQNBUACBNHDQX-UHFFFAOYSA-N 450.589 5.336 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2cc(C)ccc2C)cc1 2508674 ZSMGQPBGWXPNIE-UHFFFAOYSA-N 492.048 6.189 0 50 JKAA O=C(CN(c1ccccc1)c1nnc(-c2cccc(Br)c2)s1)c1ccc(Cl)cc1 2597844 RPNZLCNFDOEANB-UHFFFAOYSA-N 484.806 6.642 0 50 JKAA Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccc(Cl)cc3)no2)cc1 2879158 ILOMPUSPHRMHIA-UHFFFAOYSA-N 477.952 5.993 0 50 JKAA CCc1ccccc1N(CC(=O)NCCSc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 2984980 OSFLFGAAXGDLPG-UHFFFAOYSA-N 489.062 5.006 0 50 JKAA CC(C)(C)c1cc(-c2ccccc2)c2c(N)c(C(=O)Nc3ccc(Br)cc3)sc2n1 4046295 GAHKADHWJWGHML-UHFFFAOYSA-N 480.431 6.858 0 50 JKAA CC[C@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)c1ccco1 4125111 QXKXSFAVBUABAG-IEXUWNMDSA-N 465.299 5.207 0 50 JKAA COC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 8955584 BGOXKYHDLNTRBR-UHFFFAOYSA-N 475.507 5.187 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)c2ccccc2)nc1CNC(=O)c1cc(-c2ccccc2)n[nH]1 11784714 ZYTCYUWZRXEFNY-UHFFFAOYSA-N 477.524 5.222 0 50 JKAA COc1ccccc1[C@@H]1CCCN1C(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11786305 UHXJWSBPOARAAE-SVEHJYQDSA-N 456.586 5.184 0 50 JKAA COCc1ccc(C(=O)NCc2nc(-c3ccccc3NC(=O)c3ccccc3)oc2C)s1 11909684 RRFPSANKCUUCSB-UHFFFAOYSA-N 461.543 5.040 0 50 JKAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2nc(-c3ccccc3)cs2)CC1 11999762 XRZPFDGHXDTXOI-NDEPHWFRSA-N 496.680 5.801 0 50 JKAA O=C(Cc1ccsc1)N1CCC[C@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 12211554 XQHFYCSRFIMSED-SANMLTNESA-N 488.697 5.988 0 50 JKAA COc1ccc2[nH]c(SCC(=O)Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)nc2c1 12868391 BIYOOQOSTQULGA-UHFFFAOYSA-N 490.629 5.457 0 50 JKAA Cc1nc(N2CCC(C(=O)NCC[C@@]3(c4ccccc4)CCOC(C)(C)C3)CC2)nc2ccccc12 15067375 ZBTROWAAPQMTHN-SSEXGKCCSA-N 486.660 5.188 0 50 JKAA O=C(N[C@H](Cc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 15224149 BKNZWAJOKMJQBT-MHZLTWQESA-N 487.492 6.833 0 50 JKAA in-vitro CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)CC1 16676444 RIMLCSQQKNBGMX-UHFFFAOYSA-N 451.570 5.571 0 50 JKAA O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCN(Cc2cccc(Cl)c2)CC1 20608347 DVUPIHFKXAHYAL-UHFFFAOYSA-N 450.753 5.260 0 50 JKAA COc1ccc(C(=O)N(Cc2ccco2)Cc2cc3ccc(SC)cc3nc2N(C)C)cc1 20915116 VQFIDYNHJQQXFR-UHFFFAOYSA-N 461.587 5.467 0 50 JKAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN12 34714938 OQASNFYMODGQDL-WNJJXGMVSA-N 464.952 6.760 0 50 JKAA CC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1cccc(Cl)c1 170620248 OIZFWDYFKWOIKP-QHCPKHFHSA-N 476.363 6.612 0 50 JKAA COc1ccc(O)c([C@H]2CC(c3c(O)oc(C)cc3=O)=Nc3cc(C(F)(F)F)ccc3S2)c1 199585162 PZNYWKGIRHGXEP-HXUWFJFHSA-N 477.460 5.745 0 50 JKAA CC(=O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)O)c1 239297250 DUMKXWXOBPSKLC-NQPYUKKHSA-N 463.533 5.463 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H]5OC(=O)[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 253388537 LRSKMNLPUCXLLZ-ZBONKYBHSA-N 498.748 7.335 0 50 JKAA biogenic Cc1ccc([C@@H](NC(=O)CC[C@@]2(Cc3cccc4ccccc34)CCC(=O)N2)c2ccncc2)cc1 299765653 BJVQVYHXLYPICK-JSOSNVBQSA-N 477.608 5.421 0 50 JKAA CCCC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 1772492019 FIZHQYRFEXOULK-PEJOCJLYSA-N 483.737 6.326 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc3ccccc3c2)cc1 1775976414 RKLSIOFFBFVNOO-UHFFFAOYSA-N 489.619 7.047 0 50 JKAA Cc1ccc(-c2nc([C@@H]3C[C@H]3c3ccccc3)sc2NC(=O)c2ccc(Br)cc2)cc1 1857799102 NWVARULZHLDLNH-FCHUYYIVSA-N 489.438 7.404 0 50 JKAA CC[C@H](C)[C@H](NC(=O)Cc1c(-c2ccc(OC)cc2)oc2cc(C)oc(=O)c12)c1nc2ccccc2[nH]1 2049513450 WDQVKPJYBGWPHW-QMTYFTJSSA-N 499.567 5.692 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1cc(Cl)ccc1Cl 730765 PDAOREMYUDDLDU-UHFFFAOYSA-N 459.370 5.095 0 50 JKAA Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCC(=O)Nc2cc(C)cc(C)c2)cc1 1062523 WMRAPLWRWTYWGZ-UHFFFAOYSA-N 482.583 5.423 0 50 JKAA C[C@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)Nc1ccccc1C(F)(F)F 1789808 SMJMMPTWBRCSHX-ZDUSSCGKSA-N 459.518 6.496 0 50 JKAA CC(C)(C)c1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1 1830447 LQDZHRONUNXHOP-UHFFFAOYSA-N 495.113 7.569 0 50 JKAA CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)c2C(N)=O)C1 2081406 UBSAJJXPCPPXGN-CYBMUJFWSA-N 496.057 6.544 0 50 JKAA Cc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2ccccc2Cl)c(C)c1 2232492 MHXRHJWSUOLGAX-DEOSSOPVSA-N 492.044 5.484 0 50 JKAA O=C(O)C[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 2575654 SHSVTUCIAQWRSI-SFHVURJKSA-N 469.459 5.630 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 2824268 CPHRNHJOOZJAKY-UHFFFAOYSA-N 474.800 6.870 0 50 JKAA COc1ccc(-c2nc(-c3ccc(I)cc3)[nH]c2-c2ccc(OC)cc2)cc1 2839591 IEBYSSGQNKZRCF-UHFFFAOYSA-N 482.321 6.033 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1-c1ccc(Cl)cc1 2841868 OEWHOSTWOFGCDH-UHFFFAOYSA-N 486.222 5.765 0 50 JKAA COc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 2978419 NGUDEOPTBGAHFR-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(C)cc3)nc2c1 2983706 WSGUGHLLDLNABR-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA Cc1ccccc1C(=O)Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 2998294 VKSCHFXQDRSMQF-UHFFFAOYSA-N 488.712 6.314 0 50 JKAA COc1ccc(F)c(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccoc3C)CC2)c1 11813053 VBEHNNQJVGSNMH-HHHXNRCGSA-N 464.581 5.331 0 50 JKAA COc1ccccc1/C=C/CN(C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 11912638 GXIVHHZZFUVBDY-SOFGYWHQSA-N 492.048 5.762 0 50 JKAA CCCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1csc2c1CC[C@@H](C)C2 14056659 OGHGIOVOYHUZIC-MRXNPFEDSA-N 470.664 5.671 0 50 JKAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc(SC)cc3)cnc2n1C 14541432 XFUOBHGIELLAMN-UHFFFAOYSA-N 488.613 5.265 0 50 JKAA O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)N2CCCCC2)CN(Cc2ccc3ccccc3c2)C1 14732648 YLBVEROVOWXUSG-RPBOFIJWSA-N 473.592 5.068 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccc(Cl)cc3)cnc2n1CC(C)C 14745430 OQJSSCJLVWZTFF-UHFFFAOYSA-N 480.952 5.590 0 50 JKAA c1ccc(CO[C@@H](C[C@H](OCc2ccccc2)n2nnc3ccccc32)n2nnc3ccccc32)cc1 15776160 HOOUCNLRFIMCNX-VMPREFPWSA-N 490.567 5.697 0 50 JKAA COc1cccc(Cn2cc(NC(=O)c3cc(-c4ccccn4)nc4c(Cl)cccc34)cn2)c1 16392472 BDMJLJKNNZNGSB-UHFFFAOYSA-N 469.932 5.456 0 50 JKAA CCOc1ccccc1-c1noc(CSc2nnc(-c3ccncc3)n2-c2cccc(C)c2)n1 16474482 PWUJZRLRYJVNQV-UHFFFAOYSA-N 470.558 5.379 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)C(c1ccccc1)c1ccccc1 16477720 SJVAKARUNIMXNV-UHFFFAOYSA-N 481.621 5.481 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1OC 25577177 ZQQPYJRQGNQWRL-UFHPHHKVSA-N 470.956 6.753 0 50 JKAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1C 105311239 FGCHGSXDUVWBTR-VCXDHIOWSA-N 473.998 5.255 0 50 JKAA COc1ccc(OC)c(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccc(F)cc3)C2)c1 225847924 JCUBDAAEXNYLQL-GOSISDBHSA-N 473.298 5.190 0 50 JKAA C[C@H](OC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc2c(c1)Nc1ccccc1S2 248321435 UPCUGYNUPTXDKJ-CGTJXYLNSA-N 450.560 5.064 0 50 JKAA Cc1coc2c(C)c3oc(=O)c(CC(=O)N4CCCC[C@@H]4c4nc5ccccc5[nH]4)c(C)c3cc12 253409880 MOVFWFRRALZVST-HSZRJFAPSA-N 469.541 5.637 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2C(=O)C[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257350107 UTCNDDQZGMAJOY-FKTTZXRWSA-N 456.711 7.240 0 50 JKAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(F)cc1 328599494 SKJJVOHRFPLSPN-OAQYLSRUSA-N 473.367 5.437 0 50 JKAA O=C(C[C@@H]1Cn2nc(SCc3ccccc3Cl)nc2NC1=O)Nc1cccc(Cl)c1Cl 1848442478 XLRWSROYCWXPBE-GFCCVEGCSA-N 496.807 5.128 0 50 JKAA CN1CCCN(C(=O)[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2ccc(Cl)c(F)c2)c2cc(Cl)ccc21 1875347486 VSIIMEKZTDDYOD-HXOBKFHXSA-N 492.422 5.694 0 50 JKAA Cc1nc(CN(Cc2ccccc2Br)C2CCN(C)CC2)c(Br)s1 2325827392 FBYWGDIJZBIACU-UHFFFAOYSA-N 473.278 5.073 0 50 JKAA COc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)NC(C)=C1C(=O)Nc1ccccc1 634406 KJSNQOBRCPFNSJ-UHFFFAOYSA-N 453.542 5.207 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 674009 KIVFFJOXZJLATH-SMDDNHRTSA-N 491.322 6.173 0 50 JKAA COc1ccccc1[C@@H](CCN(Cc1ccc(OC(C)C)cc1)C(C)=O)c1ccc2c(c1)OCO2 779473 BJINKCRYMIKKCL-VWLOTQADSA-N 475.585 5.782 0 50 JKAA biogenic COc1ccc(-c2cc(=O)c3cc(OCC(=O)Nc4cccc(C(F)(F)F)c4)ccc3o2)cc1 955683 IDAWRVYPISVYFI-UHFFFAOYSA-N 469.415 5.505 0 50 JKAA Cc1ccccc1N1C(=O)NC(=O)[C@@](CCc2ccccn2)(Cc2c(Cl)cccc2Cl)C1=O 1128944 AYGFEUPBGIRWGP-RUZDIDTESA-N 482.367 5.142 0 50 JKAA COc1cccc(C(=O)Nc2ccc3oc(-c4ccc(I)cc4)nc3c2)c1 1210296 LUDJPEBZLJYDIX-UHFFFAOYSA-N 470.266 5.360 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1 2253918 UTNGSWQANJQRAA-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Cl)cc12)c1ccc(Cl)cc1 2303090 JNZSCKCLRBLAGE-UHFFFAOYSA-N 470.739 6.902 0 50 JKAA Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)c1 2597847 VRUSKDCYTHMUDV-UHFFFAOYSA-N 492.044 6.907 0 50 JKAA CCn1c(SC/C=C/c2ccccc2)nnc1-c1nnc(SC/C=C/c2ccccc2)n1CC 2694997 JFDWQROFGOHNQL-JYFOCSDGSA-N 488.686 6.187 0 50 JKAA CCc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccc(Cl)cc2)cc1 2846683 BEJAPWUHUABULE-UHFFFAOYSA-N 479.005 5.890 0 50 JKAA O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1c1cccc(C(F)(F)F)c1 2868998 HXALCUYUQYOUFP-HXUWFJFHSA-N 455.819 6.215 0 50 JKAA COc1ccc(C(=O)C[C@@H](Nc2ccc(I)cc2)c2ccc(Cl)cc2)cc1 2870046 ONKPNGHISWXDKY-OAQYLSRUSA-N 491.756 6.379 0 50 JKAA O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccc(Cl)cc1Cl 2998019 XLLDJANMBAPKLP-UHFFFAOYSA-N 482.414 5.154 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 4113788 SKKNLNFKOVBILK-UHFFFAOYSA-N 489.295 5.150 0 50 JKAA CCCC[C@H](C(=O)Nc1ccc(OC)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8396799 NRTFZGUEWNFXED-ALKDMIANSA-N 494.591 5.085 0 50 JKAA Cc1ccc(-n2c(/C=C/c3cn(Cc4ccccc4)c4ccccc34)nc3ccccc3c2=O)cc1 8926448 MGIUIBQGWZDCSL-LVZFUZTISA-N 467.572 6.868 0 50 JKAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1 11788897 FOQZPQVPIZSMJU-JOCHJYFZSA-N 466.931 5.089 0 50 JKAA Cc1ccc(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CC(c3ccccc3)c3ccccc3)C2)cc1 12055332 CDAUWXZWEWVPBA-IAPPQJPRSA-N 452.598 5.280 0 50 JKAA Cc1ccccc1CN1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 14958552 QFAUCXHKKWVORH-LJAQVGFWSA-N 453.630 5.518 0 50 JKAA CCCC(=O)N1CCC(O)(c2ccc3oc(C(=O)N4CCC[C@@H](c5ccccc5)CC4)cc3c2)CC1 14965938 KGDJMVDAXNBQCW-HSZRJFAPSA-N 488.628 5.453 0 50 JKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 16575139 QLUKVXBTMCXYMC-IVFUUCCDSA-N 461.778 9.509 0 50 JKAA Cc1cc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1C(C)C 23471709 WBZUORWVFTUSPE-MHZLTWQESA-N 458.646 5.265 0 50 JKAA CCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1cccc(F)c1 225410900 FLQVAQMVZKJFJC-BJKOFHAPSA-N 469.354 5.667 0 50 JKAA O=C(Oc1ccc(OCc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239305892 GEBAEBDHDKYYIA-ZGOLSMSQSA-N 491.543 5.042 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@@H](c1cccc(OCc3cccnc3)c1)c1cn(C(C)C)c3cccc(c13)N2 263584963 CLNIURHJBPFDEE-MHZLTWQESA-N 492.579 5.396 0 50 JKAA biogenic COCOCCC[C@@]12C=C(C)C(C)(C)[C@@H]1CC1(OCCO1)[C@H](C)[C@@H]2/C=C\CCC1OCCO1 1501069200 DWMABADBTXVZAV-TXABJSMHSA-N 464.643 5.084 0 50 JKAA Cc1ccc(C)c(NC(=O)[C@H]2C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)c1 1775974977 AKTOJYNEIUTHGP-IZLXSDGUSA-N 493.651 7.323 0 50 JKAA O=C(NCc1ocnc1Cn1cc(-c2cccc(Cl)c2)nn1)c1sccc1-c1ccccc1 1875337631 BRPCIJBELCYNGT-UHFFFAOYSA-N 475.961 5.293 0 50 JKAA COc1ccc([C@H](CNC(=O)NCc2ccc(-c3ccc4ccccc4c3)cc2)N2CCCC2)cc1 1875351926 NSUIAYPRQHFZMF-PMERELPUSA-N 479.624 6.152 0 50 JKAA C[C@@H](NC(=O)CN(C)[C@@H](c1ccccc1)c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 2325725407 KLEKQDHLTJZTQP-RCRUUEGKSA-N 452.573 6.391 0 50 JKAA COc1cc(NC(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)cc(OC)c1OC 709081 FQGLHPVFWVHMBN-UHFFFAOYSA-N 486.450 5.002 0 50 JKAA O=C(NCc1ccccc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 870086 XEVGZTIDPGVDRD-UHFFFAOYSA-N 456.567 5.012 0 50 JKAA O=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CC[C@@H](c2ccccc2)C1 980352 GIHBZHPARCNNGI-OAQYLSRUSA-N 472.552 5.775 0 50 JKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 1109312 XIKBTENCAQCPAS-SFHVURJKSA-N 468.575 5.027 0 50 JKAA Cc1ccccc1N(CC(=O)Nc1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccccc1 1119021 CPYLXFJFBBZXAY-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3cc4c(cc3Cl)OCO4)cc2oc1=O 1122036 RENOVFNRSSLORA-UHFFFAOYSA-N 479.312 5.212 0 50 JKAA CCOC(=O)c1oc2cc(OCc3ccccc3F)ccc2c(=O)c1-c1ccc(OC)c(OC)c1 1124363 ATUAVNYNTUQJOQ-UHFFFAOYSA-N 478.472 5.372 0 50 JKAA biogenic CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccc(Cl)cc1Cl 1125895 YBTDNPYGIZSMKX-UHFFFAOYSA-N 451.379 5.320 0 50 JKAA CC(C)(C)C(=O)COC(=O)c1ccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)cc1 1167083 AVLXOQUJRRVCKZ-UHFFFAOYSA-N 491.927 5.705 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccc(C)cc2)cc1 1169231 WYMFTMAHLKMHJP-UHFFFAOYSA-N 475.035 5.513 0 50 JKAA Cc1ccc(Oc2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@]4(C)C3=O)cc2)cc1 1179627 WGPRFHOKEKZUBH-JNYLOVITSA-N 471.556 6.574 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccc(C)cc2)cc1 1204201 RPRFVDCKAFHTPG-UHFFFAOYSA-N 461.008 5.204 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 1213625 WKJYPQWIFHTBMM-DLBZAZTESA-N 493.327 5.278 0 50 JKAA O=C1CN(C(=O)c2cccc(Cl)c2)[C@H](c2ccccc2)c2cc(Br)ccc2N1 1221312 MJYGHARIPOFSGG-OAQYLSRUSA-N 455.739 5.286 0 50 JKAA O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3c(F)c(F)c(F)c(F)c3F)cc2o1 1781203 IZNPEZLUBGIDOR-UHFFFAOYSA-N 452.762 6.388 0 50 JKAA CCOc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4OC)c(C(F)(F)F)oc3c2)cc1 1781920 VWLIBKTWDGCBRJ-UHFFFAOYSA-N 484.426 6.105 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(SC)cc1)N(C(C)=O)c1ccccc1-2 2094530 UYJYVFYNZZHNRZ-JOCHJYFZSA-N 452.605 5.597 0 50 JKAA CCOc1ccc(Nc2nc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)cs2)cc1 2171008 VIMAHXHKWAUAAB-UHFFFAOYSA-N 486.622 6.277 0 50 JKAA Nc1c(C(=O)c2ccc(Br)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 2176602 WJSPRRUBLKDTHO-UHFFFAOYSA-N 483.334 6.619 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)COc3ccccc3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 2182417 YQRYXSOSEQDNEY-GOSISDBHSA-N 492.641 6.178 0 50 JKAA Cc1cc2c(cc1C)N(C(=O)CSc1nc3ccccc3o1)C(C)(C)c1ssc(=S)c1-2 2208281 JRYDHZPQMNVYRO-UHFFFAOYSA-N 484.693 7.338 0 50 JKAA CCOc1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)cc2)cc1 2802324 PVWYBQOQEKVMTD-UHFFFAOYSA-N 462.513 5.108 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccccc2)cc1C 2837035 JZGXVUZQTDOZJW-UHFFFAOYSA-N 463.006 6.244 0 50 JKAA C[C@H](Oc1cccc(NC(=O)c2ccc(Br)cc2)c1)C(=O)c1cccc(Cl)c1 2845557 KUSROPGEUSQVTO-AWEZNQCLSA-N 458.739 6.005 0 50 JKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(Br)cc2)N1Cc1ccccc1Cl 2862410 DHTLRTDICSUDRZ-NRFANRHFSA-N 498.735 6.093 0 50 JKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc(Cl)cc1 2954296 OBBWPFQMZYQJLE-UHFFFAOYSA-N 458.395 6.397 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(Br)c1 2978839 BUTOOYOQRUUYQP-UHFFFAOYSA-N 452.333 5.384 0 50 JKAA O=C(NCc1ccco1)/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)NC(=O)c1ccccc1 8837116 GPUXGFYWICNSEG-ULJHMMPZSA-N 494.576 5.281 0 50 JKAA O=C(CSc1nc2ccccc2s1)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 10077399 POEUJFKRSJQBGQ-UHFFFAOYSA-N 477.655 6.182 0 50 JKAA COc1ccc(OC)c(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1 12149259 PUEZDFRIGBJFJY-AREMUKBSSA-N 496.648 5.500 0 50 JKAA Cc1nc2sc(C(=O)N(C)Cc3ccccc3)c(NC(=O)c3ccccc3Cl)c2c(C)c1Cl 12444692 UMHZIXGDQULLOZ-UHFFFAOYSA-N 498.435 6.744 0 50 JKAA Cc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2CCc2ccccc2)cc1 12461973 SJKRZBWRNNQZMO-UHFFFAOYSA-N 453.589 7.688 0 50 JKAA O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2nc(C3CC3)cc(C(F)F)n2n1 13958371 DNQMFHSRUBCNLW-UHFFFAOYSA-N 469.561 5.721 0 50 JKAA Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 16183937 KRRMXGXCNQIQIA-LFIBNONCSA-N 466.570 5.303 0 50 JKAA CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 16662428 QMZHOGLQJRSSST-HWUWQJTLSA-N 481.979 6.056 0 50 JKAA O[C@@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1ccc(-c2ccccc2)cc1 19800803 LZLUCVFUWQMZJK-AREMUKBSSA-N 462.411 5.766 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)s1 20603169 UBWWUFQYYZHQBP-UHFFFAOYSA-N 463.506 5.762 0 50 JKAA CC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)[nH]2)cc(C(C)(C)C)[s+]1 25557730 SIMCFTHASQSDOB-UHFFFAOYSA-N 481.815 10.224 0 50 JKAA O=C(OC1CCCCC1)C(C(=O)OC1CCCCC1)n1c(=O)sc2cc(Br)ccc21 25558470 QSTXQNOVWCOYHM-UHFFFAOYSA-N 496.423 5.118 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3cccc(C)c3)cc12 25580619 QFMSUTKXSPLLIV-UHFFFAOYSA-N 463.331 5.480 0 50 JKAA C[C@H](NC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)c1ccccc1 169615948 SSJBPYBBMIVHEH-CORIIIEPSA-N 499.356 5.858 0 50 JKAA Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169620747 MVESEIINECNYSB-FVCGPZGOSA-N 494.416 5.600 0 50 JKAA Cc1nc2cc(NC(=O)CCCCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)ccc2[nH]1 217849600 RYFFOTUTDJJEOQ-HHHXNRCGSA-N 493.567 5.185 0 50 JKAA biogenic COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(Br)ccc2OC)c1 248263000 XKLIIJZHPGUDQY-URXFXBBRSA-N 465.347 5.709 0 50 JKAA CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)c1ccc(Cl)cc1Cl 730204 NKYNBVJZESCYLD-UHFFFAOYSA-N 473.385 5.707 0 50 JKAA C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1 828942 JSEFPRVBNKOFQY-FQEVSTJZSA-N 480.593 5.914 0 50 JKAA CC(=O)Oc1cc(C(=O)Nc2ccc(C(C)C)cc2)cc(C(=O)Nc2ccc(C(C)C)cc2)c1 1074966 HPMBGRLTXXUIIH-UHFFFAOYSA-N 458.558 6.363 0 50 JKAA Cc1ccc(C(=O)Nc2c(C(=O)N3CCC(Cc4ccccc4)CC3)cnn2-c2ccccc2)cc1 1081003 FJGFZFBHSXIDOZ-UHFFFAOYSA-N 478.596 5.528 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)Nc1cccc(F)c1 1130592 WXXQWDKRLITNNE-UHFFFAOYSA-N 484.350 5.018 0 50 JKAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC 1422149 HWSIIXLYOVBFBM-RPWUZVMVSA-N 472.368 5.584 0 50 JKAA Cc1ccccc1C(=O)N[C@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl 2071822 PESRHXBJIFTLBV-HNNXBMFYSA-N 483.564 5.138 0 50 JKAA Cc1cccc2c(C(=O)O[C@H](C)C(=O)c3ccccc3)cc(-c3ccc(Br)cc3)nc12 2079427 UAHBIRCUPYGIPC-QGZVFWFLSA-N 474.354 6.401 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3ccc(C)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2260296 SXWMKRYLWOLFGD-UHFFFAOYSA-N 471.626 6.524 0 50 JKAA COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c3cccc(C)c3n2)cc1 2326028 JTPWEJMWRJJFBY-UHFFFAOYSA-N 487.555 6.926 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5cccs5)n4C)cc3)sc2c1 2437588 NIUZARSYIJIMGQ-UHFFFAOYSA-N 477.640 5.860 0 50 JKAA c1ccc(C2=C(c3ccccc3)C3(Cc4ccccc43)C(c3ccccc3)=C2c2ccccc2)cc1 2518875 ZZPUYQJYGWUVCA-UHFFFAOYSA-N 458.604 8.716 0 50 JKAA CCOC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)/C(=C/c1ccccc1)c1ccccc1 2749538 XTSAFHIDJLTCTI-MDVMQCDRSA-N 481.617 7.256 0 50 JKAA O=C(NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccccc1Br 2860389 TVNKOSGOQFUNRW-UHFFFAOYSA-N 461.193 5.492 0 50 JKAA COc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccccc2Cl)c1 2861781 ZBOXCRUHLSNQBM-DEOSSOPVSA-N 459.929 5.817 0 50 JKAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1 2876324 MKKAKSFEBNIFNH-SFHVURJKSA-N 472.994 5.542 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1cccc2ccccc12 3051470 OXWVMNDYGMRRCX-SFHVURJKSA-N 487.239 5.906 0 50 JKAA O=C1[C@@H]([C@@H](c2ccc(Cl)cc2)N2CCCC2)C(c2ccc(Cl)cc2)=NN1c1ccc(Cl)cc1 4011984 DLUDALOJILUERW-ILBGXUMGSA-N 498.841 6.851 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 11839073 OVUZLVOLLXARRP-RUZDIDTESA-N 498.545 5.843 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1 12151403 GOHAESZPVSVIMF-MUUNZHRXSA-N 496.611 5.214 0 50 JKAA Cc1ccc(C(C)C)c(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)c1 17162770 OTDMZDAWZSKELR-UHFFFAOYSA-N 451.379 6.500 0 50 JKAA Cc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 17265310 UPONNKFDDUBNBI-GGAORHGYSA-N 453.767 6.653 0 50 JKAA O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1 18825334 HHFBDROWDBDFBR-UHFFFAOYSA-N 476.870 5.868 0 50 JKAA investigational Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NC[C@@H]2CCCO2)cc1 19913018 HQGNUJOYILFBGE-BTVXTAIASA-N 499.394 5.628 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(Cc2coc3ccccc3c2=O)C1 20909553 VKWFLGAMXPDERA-QHCPKHFHSA-N 488.591 6.000 0 50 JKAA COc1ccc(Br)cc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc4c(c3)OCO4)=NN21 25583035 CUPJYLOYTDLRFW-NTKDMRAZSA-N 479.330 5.429 0 50 JKAA CC(C)C(=O)[C@@H](C(=O)Nc1ccccc1)C(c1ccccc1)[C@H](C(=O)Nc1ccccc1)C(=O)C(C)C 44126670 HWBQMMUDZRXCAC-SVBPBHIXSA-N 498.623 5.730 0 50 JKAA COc1ccc(OC)c(CN2CCOc3c(cc(-c4ccc(SC)cc4)cc3OC)C2)c1 55225252 RTXWGDBQPYRJLF-UHFFFAOYSA-N 451.588 5.496 0 50 JKAA CCc1ccc(OCc2nnc(SCC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)n2CC(C)C)cc1 253387393 SLEXADNRVKUWLC-NKKJXINNSA-N 487.710 6.172 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3c(Cl)cccc3Cl)cc(O)c2C(=O)O1 254464234 ZFNFONIDJHLZIR-INIZCTEOSA-N 477.384 6.760 0 50 JKAA biogenic C/C=C(\CC[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@]12C)C(C)C 257350055 UKVGAWCNOIELAQ-SGXCFHNXSA-N 454.739 8.516 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@H]32)C1 257350383 WZKMNYMKHQHUGG-AGJYXCJASA-N 456.711 7.529 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CN2)[C@@H]4C)C1 1772491590 JOQMJOQWYFDNSH-ADQFUOKPSA-N 457.699 5.938 0 50 JKAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCc2ccco2)cc1 1857526800 YXKRISRAMLIBBW-UHFFFAOYSA-N 457.482 5.284 0 50 JKAA Cc1ccnc(Nc2cccc(C(=O)Nc3ccc(Oc4ccnc5ccccc45)c(F)c3)c2)n1 1875335184 VSILJARFAAYRGC-UHFFFAOYSA-N 465.488 6.261 0 50 JKAA C[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H](C2CCN(c3ncnc4ccsc34)CC2)C1 1875337885 IHQNHNIWNGKTBH-UGKGYDQZSA-N 454.684 5.753 0 50 JKAA C[C@H]1Cc2ccccc2N1Cc1ccoc1C(=O)N1CCc2cc(Br)c(Cl)cc2C1 1875346577 HXRDDMHMPNQHKQ-HNNXBMFYSA-N 485.809 5.845 0 50 JKAA Cc1cc(C)n(-c2cccc(NC(=O)N(Cc3ccc4[nH]ccc4c3)Cc3cccs3)c2)n1 2325873276 AVYCSSCTDQTRIH-UHFFFAOYSA-N 455.587 6.266 0 50 JKAA CCc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 658357 STPUNJNKDQNYPF-UHFFFAOYSA-N 477.413 5.385 0 50 JKAA COc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)c3cccs3)c3ccccc3)C[C@H]2C)cc1 841614 LGVZJFGNTDADCD-IBVKSMDESA-N 482.605 6.584 0 50 JKAA CN(c1ccc(C(=O)Nc2ccccc2Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 1050358 AWYIXOGPVDQVQF-UHFFFAOYSA-N 479.783 5.180 0 50 JKAA CCOc1ccc(NC(=O)N2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)cc1 1118954 MHVXBMXNHQEZLA-UHFFFAOYSA-N 478.401 5.597 0 50 JKAA CCOC(=O)c1oc2cc(OC(=O)c3ccccc3Cl)ccc2c(=O)c1-c1ccccc1OC 1128534 XFOXBGNPRIYRIX-UHFFFAOYSA-N 478.884 5.518 0 50 JKAA biogenic CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(Br)cc3)c2CO1 2249904 MIAQSCYENZFRFR-UHFFFAOYSA-N 484.419 5.488 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3N2)cc1OC 2306556 KLFWGVNHEACOJP-PGRDOPGGSA-N 486.494 5.154 0 50 JKAA CCc1ccc(OCc2ccc(C(=O)Nc3cnn(Cn4nc(C)c(Cl)c4C)c3)cc2)cc1 2796307 GKRYTOGNRAOVLC-UHFFFAOYSA-N 463.969 5.249 0 50 JKAA Cc1cc(OC(F)F)ccc1NC(=O)CSc1nccc(-c2ccc3ccccc3c2)n1 2805456 JHPVZQMQGFEIPI-UHFFFAOYSA-N 451.498 5.937 0 50 JKAA CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccc(Cl)cc1 2837095 UXDMFGBJRLTYCX-UHFFFAOYSA-N 479.831 5.729 0 50 JKAA Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl 3819448 LLIFMNUXGDHTRO-OAHLLOKOSA-N 474.966 6.321 0 50 JKAA in-vitro COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2scnc2C)[C@@H]3c2ccc(OC)cc2)cc1 8455605 HGLNKNXKPDBIBR-BLRDJFHDSA-N 473.598 5.906 0 50 JKAA aggregator CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2Cl)CC1 9355123 QCPQJRHAFYBFPS-UHFFFAOYSA-N 498.067 5.854 0 50 JKAA O=C(CC[C@]1(Cc2ccc(F)cc2)CCC(=O)N1)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 11782321 GVSAFYKBFVADRE-RRPNLBNLSA-N 464.968 5.356 0 50 JKAA C[C@H](NC(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12)c1nccs1 11995252 YOKVXKDUNGGSHE-INIZCTEOSA-N 459.575 5.351 0 50 JKAA O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 13857597 PHACWRYIYIAOLP-GASCZTMLSA-N 463.748 5.155 0 50 JKAA CN(Cc1cccc2cccnc12)C(=O)c1cc2cc(C3(O)CCN(Cc4ccco4)CC3)ccc2o1 15067957 FVENBGPCKMHZND-UHFFFAOYSA-N 495.579 5.330 0 50 JKAA O=C(/C=C/c1cccs1)N1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 15072070 BSCCYPFROCBKLH-DEIPZHPTSA-N 485.653 5.311 0 50 JKAA CCc1cc(I)ccc1NC(=O)C(C)(c1ccccc1)c1ccccc1 16161224 IQOAQMUGQSDRCQ-UHFFFAOYSA-N 455.339 5.798 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(OC)c2)c1 16758690 VOQWTPWASBADQE-SQJMNOBHSA-N 450.922 5.608 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CCCCCC2 20190255 NVRUVFXXDWGJAD-UHFFFAOYSA-N 452.580 5.044 0 50 JKAA CCn1ncc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4cccc(C)c4C)c3n2)c1C 20605590 JGCANNCKHLEKCP-UHFFFAOYSA-N 459.497 5.271 0 50 JKAA COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1 25582245 ASFNMKMZGBKNTR-XUZZJYLKSA-N 455.341 6.253 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=C(C)c3cc(C)ccc3N12 245309110 BHILAFPBTYDLPB-LCQQBMRFSA-N 496.994 5.601 0 50 JKAA COCCn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc21 252514494 CQKBSWPNKYDERR-VBVRERCOSA-N 475.677 5.032 0 50 JKAA biogenic CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)N[C@@H](C)c2ccccc2)cc1 1775975760 LAHREUMWOUXFJJ-QKZGOTKPSA-N 493.651 6.945 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)N2Cc3ccccc3C2)cc1Cl 1857799876 KSADMKXYEBORRE-PKTZIBPZSA-N 469.972 5.847 0 50 JKAA O=C(NC(CC1CCCC1)CC1CCCC1)[C@@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1 1875338237 QJKRZKRIBUHDJP-ZEQKJWHPSA-N 453.602 5.734 0 50 JKAA O=C(Cc1c[nH]c2c(Br)cccc12)N[C@H](c1ccc(Cl)cc1)c1ccccc1C1CC1 1875346695 LVEZGGTVDLSANZ-RUZDIDTESA-N 493.832 6.910 0 50 JKAA CC[C@H](OC1CCCC1)c1nc(-c2ccc(NC(C)(C)C)cn2)nn1-c1ccc(Cl)cc1 2325828369 FOEWBDJEOGHQPD-QFIPXVFZSA-N 454.018 6.603 0 50 JKAA Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)Nc3ccc(-c4nc5ccncc5[nH]4)cc3)c12 2325879731 FVEORUBUQQHYMG-UHFFFAOYSA-N 464.460 5.528 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 674016 KIVFFJOXZJLATH-RISCZKNCSA-N 491.322 6.173 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2cccc(Cl)c2)c1C 811218 BQOZXCDTIQOVKR-UHFFFAOYSA-N 456.951 5.700 0 50 JKAA CC(C)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 1062636 WTRDQXXAEGUYMV-INIZCTEOSA-N 455.407 5.156 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@H]12 1101587 GIYGWRIKMADGQE-FTYRGNONSA-N 469.540 5.493 0 50 JKAA FC(F)(F)c1ccccc1NC(=S)NCc1cn(-c2ccccc2)nc1-c1ccccc1 1118738 JWLSDOJADNOKBC-UHFFFAOYSA-N 452.505 6.045 0 50 JKAA O=C(COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)c1ccc(Cl)cc1 1177549 ZOPVFCPLRXZJOU-UHFFFAOYSA-N 469.880 5.334 0 50 JKAA CC(C)c1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 1193937 DWWCYJWKPJWQDH-UHFFFAOYSA-N 477.413 5.951 0 50 JKAA CCOc1ccc(-n2sc3c(c2=S)-c2cc(C)ccc2N(Cc2ccccc2)C3(C)C)cc1 1791299 ISKQKYAKYUGMCZ-UHFFFAOYSA-N 472.679 7.898 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2 2060649 MXXROTQXSJGHQS-UHFFFAOYSA-N 474.626 5.176 0 50 JKAA O=C(c1ccc(COc2c(F)c(F)cc(F)c2F)o1)N1CCN(c2ccc(Cl)cc2)CC1 2095951 XMAYXHVNQZIAPN-UHFFFAOYSA-N 468.834 5.031 0 50 JKAA O=C(CSc1nnc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1)Nc1ccccc1 2311547 MIXJJQLQCPAIDM-UHFFFAOYSA-N 498.652 6.625 0 50 JKAA CCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccc(C)cc23)cc1 2578200 WJYCNCGPZBYJKP-UHFFFAOYSA-N 488.381 6.575 0 50 JKAA O=C(Nc1ccn(Cc2ccccc2)n1)c1cccc(COc2ccc(Br)cc2)c1 2735305 LJRVMLZQRWQOEM-UHFFFAOYSA-N 462.347 5.525 0 50 JKAA CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)OC)CCCC4)c3ccccc3n2)cc1 2737719 ONVREALRWMSGBU-UHFFFAOYSA-N 486.593 6.280 0 50 JKAA C[C@H]1Cc2ccccc2N1C(=O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1 2781846 SUBFFAKDMYBQNJ-ZDUSSCGKSA-N 490.407 5.781 0 50 JKAA Cc1c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cccc1-c1nc2ccccc2s1 2861651 UBZUSYOMHRPXIM-UHFFFAOYSA-N 488.568 7.297 0 50 JKAA COc1ccc(-c2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2-c2ccccc2)cc1 2914997 BMKPCARQJNUYNT-UHFFFAOYSA-N 476.601 7.256 0 50 JKAA Cc1ccccc1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)c4ccccc4C)cc3)nc2)cc1 2933737 OFRKZFRUMGVTMH-UHFFFAOYSA-N 498.586 6.932 0 50 JKAA COc1cc2c(-c3ccccc3Cl)nc3c(c(-c4ccccc4)nn3-c3ccccc3)c2cc1OC 2934154 QYMUSDXVRIMTGY-UHFFFAOYSA-N 491.978 7.578 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](Oc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3019113 YJBHVZNTZLVVGZ-HNNXBMFYSA-N 461.987 6.460 0 50 JKAA COc1cc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1cccs1 6289133 WLEIORPTFLWSMB-UHFFFAOYSA-N 483.659 5.429 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 8396707 ZZXUJMIIVNPVQJ-UHFFFAOYSA-N 457.961 5.526 0 50 JKAA Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2C(F)(F)F)cc1C 8414252 YDGVIXAUICUQHJ-BKUYFWCQSA-N 458.505 5.471 0 50 JKAA CN(C)c1nc(N(c2ccccc2)c2ccccc2)nc(N(C2CCCCC2)C2CCCCC2)n1 8444761 WOUIRDTVVISQJJ-UHFFFAOYSA-N 470.665 6.879 0 50 JKAA biogenic Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N[C@H](C)CCCC(C)(C)O)c2n1Cc1ccccc1 11911615 LRAZEGDZLUWBAH-LJQANCHMSA-N 478.637 5.047 0 50 JKAA CCN(CC)C(=O)C1CCN(C2CCN(c3ccc(NC(=O)c4ccc(C)cc4C)cc3)CC2)CC1 12470734 HCMXPJOSTXKAHB-UHFFFAOYSA-N 490.692 5.105 0 50 JKAA Cc1ccccc1-n1c(CNC(=O)CSc2ccccn2)nnc1SCc1ccccc1Cl 14884711 OJEBIXKJLWGTAB-UHFFFAOYSA-N 496.061 5.325 0 50 JKAA Cc1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)C=C(c1ccc(I)cc1)N2 100716739 JZKMRQUMBBPSMA-QGZVFWFLSA-N 483.140 5.554 0 50 JKAA CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1 117691287 YSVQUSMRABAJAR-VWLOTQADSA-N 497.660 6.469 0 50 JKAA COc1cccc2cc([C@@H]3CC(c4cccc(Cl)c4)=NN3C(=O)c3ccccc3)c(Cl)nc12 170614118 UZBSSZKHMJVLSU-QFIPXVFZSA-N 476.363 6.542 0 50 JKAA c1ccc(C[C@H]2COC(c3cccc4c3oc3c(C5=N[C@@H](Cc6ccccc6)CO5)cccc34)=N2)cc1 212201323 UMNQCKRUNPVGRM-ZEQRLZLVSA-N 486.571 6.362 0 50 JKAA CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(=O)c1cc2ccccc2oc1=O 230044796 SIEKDDPHAWVLRJ-HCLMJZEPSA-N 498.918 5.611 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OB(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 254697872 APDCUDTVQNGARJ-QKKPMSLCSA-N 476.595 8.404 0 50 JKAA COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@@H]4c2ccc(C(C)C)cc2)cc1OC 263586493 UZURODXMRUQNPK-OAQYLSRUSA-N 470.521 6.042 0 50 JKAA biogenic CN(Cc1ccc2c(c1)CN(C(=O)c1ccc(Oc3ccccc3)o1)CCO2)Cc1cc(C2CC2)[nH]n1 299761030 TXYAFGMQOPDWCV-UHFFFAOYSA-N 498.583 5.339 0 50 JKAA C[C@H]1[C@@H](C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)C[C@H]2C[C@H]1C2(C)C 585681226 BRPMVSMSRVAMSH-QIXIFPRPSA-N 458.669 8.293 0 50 JKAA CC(C)CC[C@@H]1C[C@@H]1C(=O)Nc1ccccc1-c1ccccc1NC(=O)[C@@H]1C[C@H]1CCC(C)C 1848443933 VXOAGWDSHHSSNO-QMWXCIFZSA-N 460.662 7.375 0 50 JKAA CC(C)(C)NS(=O)(=O)c1cc(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3)n2)ccc1F 1875325498 ZRIIZTXTQMQATK-UHFFFAOYSA-N 492.576 5.008 0 50 JKAA CC(C)Oc1ccc(-c2nc(-c3cccc(OCc4ccccc4)n3)nn2C23CC(C2)C3)nc1 1875348460 RMJVWOLYPLJYLJ-UHFFFAOYSA-N 453.546 5.277 0 50 JKAA Cc1cc(C)cc(OCCn2c(-c3nnc(O)c4ccccc34)nnc2N2Cc3ccccc3[C@H]2C)c1 2325812304 CDACVLGKUSCBDE-HXUWFJFHSA-N 492.583 5.371 0 50 JKAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)cc1 646966 QSBKMZPDWLMHPH-IEBWSBKVSA-N 462.497 5.526 0 50 JKAA CC(=O)c1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)cc1 829557 ISHOLOYABNPOIW-UHFFFAOYSA-N 464.856 5.585 0 50 JKAA COc1ccc(NC(=O)c2ccccc2NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1 1056837 SGXVBTALJZFOSP-UHFFFAOYSA-N 461.905 5.817 0 50 JKAA Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2ccccc2)cc1 1063156 WITLGJMDVZGYJL-UHFFFAOYSA-N 458.587 5.502 0 50 JKAA CC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1nc(-c3ccccc3)cs1)C2=O)C(=O)c1ccccc1 1160245 QWHLOTMJRSFBOV-QHCPKHFHSA-N 496.544 5.429 0 50 JKAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1C(=O)OCc1ccc(Br)cc1 2079739 NTZAZUXMTDVWMN-UHFFFAOYSA-N 493.382 6.182 0 50 JKAA COc1ccc(OC)c([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)c1 2094799 PPQBTDATNBUONM-DEOSSOPVSA-N 472.570 5.660 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)nnc1-c1ccccc1 2236190 LOPDTANMYLGKKN-UHFFFAOYSA-N 476.989 5.580 0 50 JKAA COc1cccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccc(Cl)cc2Cl)c1 2252682 YTNQQBFIWNTTSI-QFIPXVFZSA-N 486.351 5.482 0 50 JKAA COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 2278436 VOTFCSREZQUBFN-UHFFFAOYSA-N 462.596 5.405 0 50 JKAA O=C(CSc1nnc(-c2cccc(C(F)(F)F)c2)n1-c1ccccc1)Nc1ccccc1Cl 2544643 ZJAHVWCDPFZHCW-UHFFFAOYSA-N 488.922 6.337 0 50 JKAA COc1cc(/C=C2/N=C(c3ccco3)OC2=O)cc(Br)c1OCCCOc1ccccc1 2825268 PQYFJMJWHASLMD-XMHGGMMESA-N 498.329 5.243 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccccc1F 2952158 UFQCCENOJGYGIK-CQSZACIVSA-N 489.614 5.545 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)cc1 2969068 INQGJJVFIMOBTK-UHFFFAOYSA-N 463.002 7.357 0 50 JKAA COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(Br)c1 4786532 IQTZOUQBVDFPNG-QHCPKHFHSA-N 489.373 5.735 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2ccc(Br)cn2)sc2c1CCCCCC2 6385964 DJZCDFGZXGDDDH-UHFFFAOYSA-N 468.442 5.550 0 50 JKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccc(Br)cn1 6386010 PZNZJMVUMAHFQA-UHFFFAOYSA-N 476.421 5.482 0 50 JKAA C[C@H](Oc1ccccc1)C(=O)N1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1 12050380 ONLRYSQAYDKCSV-RXFWQSSRSA-N 494.632 5.277 0 50 JKAA COc1ccc(OC)c(NC(=O)c2cc3cc(C4(O)CCN(CC(C)(C)C)CC4)ccc3o2)c1 12332054 WEYKYSACDIJBTI-UHFFFAOYSA-N 466.578 5.032 0 50 JKAA COCc1cc(C)nc2c1C(=O)N[C@H](c1ccc(Br)cc1)N2c1ccc(F)cc1 12445435 WXANLIWEFCVIFW-FQEVSTJZSA-N 456.315 5.018 0 50 JKAA C[C@H](Oc1ccccc1)C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@@H](C)Oc3ccccc3)cc2)cc1 14004831 DEBPPQSLXISALE-ZRZAMGCNSA-N 494.591 6.089 0 50 JKAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3ccc(C)cc3)cnc2n1CCc1ccccn1 14745783 IWEXMTCJMSWOGM-UHFFFAOYSA-N 497.599 5.120 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2Br)cc1 19880984 LNTYJFWUPWRGTO-JTHBVZDNSA-N 453.767 6.653 0 50 JKAA O=C(C1CC1)N1CCOc2c(cc(-c3ccc4sc5ccccc5c4c3)cc2OC[C@H]2CCOC2)C1 19957107 KRCAJNPSUOSMGU-IBGZPJMESA-N 499.632 6.268 0 50 JKAA Cc1ccccc1-c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c2cccc(Cl)c2n1 20419082 PDWHOYBZTICWTH-UHFFFAOYSA-N 455.989 5.822 0 50 JKAA CCCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(CC)s3)nc3ccc(Cl)cc23)s1 20562487 AHNNMHVGFREHDW-UHFFFAOYSA-N 499.057 7.232 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccc(Br)cc32)cc1 25581573 FEJNSJXHNWVPSF-DHLKQENFSA-N 474.358 5.360 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 55529441 MIJANBHYZZWIML-UHFFFAOYSA-N 471.988 6.175 0 50 JKAA Cc1c(CC(=O)NC[C@@H]2CCCN3CCCC[C@@H]23)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 170613390 XZPWPQUJWAGMDW-MBSDFSHPSA-N 464.606 5.068 0 50 JKAA Cc1ccc(C(=O)[C@@H]2CN(C)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)c2ccc(C)cc2)cc1 229884246 INDKDCSHSMWSOF-VJTSUQJLSA-N 466.408 6.595 0 50 JKAA COc1cccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4ccc(Br)cc4[C@H]3C2)c1 245256819 TVMSPGBJKIHRHV-RSXGOPAZSA-N 477.402 6.823 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)NCc2ccco2)cc1 1775975921 MELBSQMPAZWNDM-IZZNHLLZSA-N 469.585 5.977 0 50 JKAA Cc1ccccc1-c1cc(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)c2cnn(C(C)C)c2n1 1776003971 FTQGLSUZKXQELI-UHFFFAOYSA-N 487.510 5.851 0 50 JKAA CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)N2CCn3cnnc3[C@@H]2C)cc1 1776004904 QQHGAWYFGOIFRK-AWEZNQCLSA-N 461.444 5.097 0 50 JKAA Cc1noc(C)c1CC(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)c1 1875380200 IBDVEPYJCZIFCW-UHFFFAOYSA-N 485.384 5.763 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccccc3-c3nc(-c4ccc(Cl)cc4)no3)no2)cc1 2050024915 HUFMTSKJQGYEFS-UHFFFAOYSA-N 472.888 5.973 0 50 JKAA COc1cccc(Oc2ccc(NC(=O)CN3C(=O)Cc4cc(F)ccc43)cc2C(F)(F)F)c1 2325853404 OPZFRBMXDLCLNF-UHFFFAOYSA-N 474.410 5.173 0 50 JKAA CC(C)=CCC[C@]1(C)OC(=O)N(CCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)[C@]1(C)O 718654 LTOPAERHQXTBEQ-FCHUYYIVSA-N 454.489 5.583 0 50 JKAA Cc1cccc(C(C)C)c1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1121494 IJHUYUCBSSDIPQ-UHFFFAOYSA-N 490.547 5.971 0 50 JKAA O=C(/C=C/c1ccco1)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 1123707 GJHRTBDDFJWFJX-VMPITWQZSA-N 484.331 5.082 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl 1196738 WJVZELTWTKZUBZ-UHFFFAOYSA-N 483.746 5.295 0 50 JKAA C[C@H](Oc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl 1791569 VHWAVQVGZBAOKM-ZDUSSCGKSA-N 463.748 6.305 0 50 JKAA C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)C(=O)Nc1nccs1 2170717 RWUZZJGAMCTZCZ-INIZCTEOSA-N 463.632 5.808 0 50 JKAA CCCCC(=O)Nc1cccc(NC(=O)c2cc(I)ccc2Cl)c1 2827274 ZEGVCNWRALCXFS-UHFFFAOYSA-N 456.711 5.326 0 50 JKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccc(C)cc23)c1 2867815 PGMUWHTXNFODCN-UHFFFAOYSA-N 470.525 5.575 0 50 JKAA CCOc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc1OC 2977680 XUSZVRWMLWWFEJ-XMMPIXPASA-N 490.560 5.880 0 50 JKAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)n2)cc1OC 2996826 XFMBQAVMCUXZDV-UHFFFAOYSA-N 455.605 5.252 0 50 JKAA COc1ccc(CN(CC[C@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)C(C)=O)cc1OC 9042942 HVMBSDZRONVHDH-AREMUKBSSA-N 491.628 6.070 0 50 JKAA biogenic Fc1ccc2cc(CNCc3cn4ccsc4n3)c(OCc3ccccc3Cl)nc2c1 11789415 FCJQGFVEDJBGEX-UHFFFAOYSA-N 452.942 5.605 0 50 JKAA CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccccc1 12150631 VRMNRJUBAWTZCQ-FTJBHMTQSA-N 490.669 6.434 0 50 JKAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 16426196 GBTKJRFHIXLGLS-UHFFFAOYSA-N 472.372 5.564 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)cc1 20615111 GBWMEBFJBFHHCL-UHFFFAOYSA-N 459.449 5.146 0 50 JKAA COc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1Br 23549846 FXRZLJWHFKPEAO-UHFFFAOYSA-N 451.320 6.135 0 50 JKAA COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 25579036 VMAWICBOKPDTFV-CJFMBICVSA-N 483.351 5.763 0 50 JKAA CC(C)c1c(NC(=O)CCCNc2ccnc3cc(Cl)ccc23)c(=O)n(-c2ccccc2)n1C 2325860746 RLLLMRKIPCIEQL-UHFFFAOYSA-N 477.996 5.332 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 704950 KRGOHVRXYJNYDW-JTQLQIEISA-N 461.665 5.113 0 50 JKAA O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1078727 BQZQWXYEYAHLKQ-UHFFFAOYSA-N 465.756 5.156 0 50 JKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 1220792 NKWCRDALVAYWOL-UHFFFAOYSA-N 464.974 5.712 0 50 JKAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2Cl)CC1 1266398 LXNYZKRPERYPQQ-UHFFFAOYSA-N 476.429 5.765 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCc3ccc(F)cc3)cc12 1799048 NWYUJYIMBZIAHT-UHFFFAOYSA-N 469.306 6.757 0 50 JKAA biogenic CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCC(=O)c3ccc(F)cc3)cc12 1799090 JDFWBRVGKWPVMX-UHFFFAOYSA-N 497.316 6.440 0 50 JKAA biogenic COc1cc(-c2cc(=O)c3cc(OCCCOc4cccc(C)c4)ccc3o2)cc(OC)c1OC 1978122 ZRLIGJAKRSQCQF-UHFFFAOYSA-N 476.525 5.642 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccc(C)cc23)cc1 2079345 YLHWLZAPZAJQFZ-GOSISDBHSA-N 488.381 6.709 0 50 JKAA COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)c4ccc5ccccc5c4)ccc23)cc1 2134220 JSEIZYKARFXNLE-UHFFFAOYSA-N 450.490 6.192 0 50 JKAA biogenic O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccccc1Br 2231145 CHOMTYYMBWAOFK-UHFFFAOYSA-N 484.400 5.558 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 2258712 JQRRFEFZGRJDCQ-UHFFFAOYSA-N 480.391 5.131 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1)Nc1ccc(Cl)cc1 2363195 DTDZLEQGNZTYGO-UHFFFAOYSA-N 489.815 6.625 0 50 JKAA CC(C)(C)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3 2365953 BFAUMMKIJGLPAB-UHFFFAOYSA-N 491.476 5.796 0 50 JKAA Cc1ccc(SCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-c2ccccc2)cc1 2507659 MMUXNIHOZRUTEA-UHFFFAOYSA-N 474.655 6.216 0 50 JKAA Cc1ccc(SCc2nnc(SCC(=O)Nc3ccccc3C)n2-c2cccc(C)c2)cc1 2510489 QSZBQXGUWMIDQO-UHFFFAOYSA-N 474.655 6.216 0 50 JKAA C[C@@H](NC(=O)c1cc(-c2ccccc2Cl)nc2ccc(Br)cc12)[C@@H]1CCCO1 2867790 UXKIPKDPLCDKFS-ASSNKEHSSA-N 459.771 5.615 0 50 JKAA N=C(Nc1nc(=O)cc(CSc2ccc(Cl)cc2)[nH]1)Nc1ccccc1Sc1ccccc1 8465967 GALFLKISKLCNHA-UHFFFAOYSA-N 494.045 6.326 0 50 JKAA Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2-c2ccccc2)cc1 9290986 PECKWRRFNZRGJM-UHFFFAOYSA-N 498.381 5.149 0 50 JKAA Cc1cc(C(=O)N2CCC[C@H](COc3ccc(CN4CCC(c5ccccc5)CC4)cc3)C2)n(C)n1 12164424 BFYOXINQNCLZGJ-VWLOTQADSA-N 486.660 5.039 0 50 JKAA COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccccc1OC(C)C 12401659 IVOJTVKSWUEIMZ-UHFFFAOYSA-N 479.617 5.203 0 50 JKAA O[C@H](c1ccc2c(c1)CN(Cc1ccc(Oc3ncccn3)cc1)CCO2)c1c(F)cccc1Cl 12454598 ATLFTFWZLGFBSV-AREMUKBSSA-N 491.950 5.538 0 50 JKAA CSc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)cc1 14951291 UGUUUIQPLPQCHQ-GDLZYMKVSA-N 485.697 5.932 0 50 JKAA Cc1cccc(C)c1NC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18067949 ZWDIEJDGUNYBIF-NGTCRZMDSA-N 492.619 5.549 0 50 JKAA Fc1cccc(Cl)c1Cn1cc(Cl)c(NC(=S)Nc2ccc(Cl)cc2Cl)n1 20429033 ZGXROSBOOJBFLM-UHFFFAOYSA-N 464.180 6.493 0 50 JKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cnn(Cc4cccc5ccccc45)c3)cc12 20616118 HAMCBJMXNWXBIJ-UHFFFAOYSA-N 463.566 6.046 0 50 JKAA O=C(CSC(=S)N1CCSCC1)N1N=C(c2ccc3c(c2)CCCC3)C[C@H]1c1ccccc1 39959674 OKKXNXITVIKUCR-DEOSSOPVSA-N 495.739 5.310 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(N3CCC(N[C@@H](c4ccco4)C(F)(F)F)CC3)cc2)cc1 55324999 VVNAALDEEDMAJR-VWLOTQADSA-N 487.522 5.331 0 50 JKAA Cc1cccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)c1 100146118 IARODTSBDSDKLW-WUEYEGCSSA-N 477.986 5.096 0 50 JKAA CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 101629722 HUGFLTZMVAYXOU-QKENHZOPSA-N 496.006 6.446 0 50 JKAA C[C@H](OC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl 221953927 YCODDNURMMKAGA-VPKRNGSRSA-N 490.225 5.383 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239030583 CCJAVYGIRYDGIO-DYIJDPQUSA-N 476.532 5.289 0 50 JKAA Cc1ccc(C2=NN3[C@H](c4ccc(OCc5ccc(Cl)cc5)cc4)Oc4ccccc4[C@H]3C2)cc1 245326374 JQMYNOCIQCLRRU-DGPALRBDSA-N 480.995 7.470 0 50 JKAA O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H]1CCCN1Cc1ccc(Cl)c(Cl)c1 585681217 WLFWZUYAEFPRSE-QHCPKHFHSA-N 487.814 6.481 0 50 JKAA C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N[C@@H]1Cc2ccccc2N(C(=O)OC(C)(C)C)C1 1875352059 RQLCZYBCZOQYDX-QFQXNSOFSA-N 485.628 5.950 0 50 JKAA CC[C@@H](NC(=O)Nc1cccc(OCc2ccccc2OC)c1C)c1cccc2ccccc12 1875359634 LHAHWKRHQIVSIY-RUZDIDTESA-N 454.570 7.009 0 50 JKAA COc1ccc(C(=O)Nc2ccc(Oc3ccc(NC(=O)c4ccc(OC)cc4)cc3)cc2)cc1 639329 BVSBQJAUCSXYQG-UHFFFAOYSA-N 468.509 6.001 0 50 JKAA O=C(Nc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)c1ccccc1 822373 RFDQNHGBYNBVSB-XQOSCOKLSA-N 470.528 5.336 0 50 JKAA CCOc1ccc2nc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)sc2c1 826049 OIIWPZIVHPSWLM-MXXWWZHRSA-N 452.535 5.092 0 50 JKAA O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc(-c2cc3ccccc3oc2=O)c1 1067083 UCCNYKYKWFHCOF-UHFFFAOYSA-N 459.461 5.916 0 50 JKAA Cc1ccc(C)c(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 1145472 QRYOAIXRBPNBSK-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA COC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 1771746 KAHWGWKKTIFNGJ-ZDUSSCGKSA-N 458.388 5.698 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)sc2c1CCCC2 2111029 VMORZHFVSGINID-UHFFFAOYSA-N 471.582 5.909 0 50 JKAA CC(=O)N(Cc1cccc(Br)c1)c1ccc(-c2nc3ccc(C)cc3s2)cc1 2138565 IMVHDJFKBJRHMC-UHFFFAOYSA-N 451.389 6.587 0 50 JKAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@@H]2c1ccc(Br)cc1 2251838 OARBYCMFWJCPDM-DHIUTWEWSA-N 475.321 5.392 0 50 JKAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@@H]2c1cccc(Br)c1 2255267 PZLAQUPOYSUPAB-DHIUTWEWSA-N 475.321 5.392 0 50 JKAA CC(C)NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 2758179 ZELMAQJCGJNCNR-RYUDHWBXSA-N 465.701 5.098 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)N3CCCCCC3)c3cc(Br)ccc3n2)cc1 2789106 QQOANHOOUVBGRU-UHFFFAOYSA-N 465.435 7.023 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3cc(Cl)ccc3oc2=O)sc(C)c1-c1ccc(C)c(C)c1 2789268 SJSAXXKAZAYTKB-UHFFFAOYSA-N 495.984 6.529 0 50 JKAA COc1ccc(Cl)cc1NC(=S)Nc1cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c1 2856739 HYIHTDPUYHIVBV-UHFFFAOYSA-N 464.971 5.288 0 50 JKAA Cc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1 2874598 WRFNDRNGYIEWKH-UHFFFAOYSA-N 453.571 5.817 0 50 JKAA O=C(Nc1cccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1)c1ccccc1 2879673 JAGDOACDRNJBEH-UHFFFAOYSA-N 459.958 5.872 0 50 JKAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12 2985987 HYWVZVPHFQEBFR-VUUXHMSQSA-N 481.901 6.320 0 50 JKAA O=S(=O)(c1ccc(Oc2ccccc2)c(Cl)c1)c1ccc(Oc2ccccc2)c(Cl)c1 3129998 VDOWOXPZDRYCQS-UHFFFAOYSA-N 471.361 7.411 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3cccc(Cl)c3n2)cc1 6283978 GZUPIRGJPFOKRF-UHFFFAOYSA-N 455.989 6.080 0 50 JKAA Fc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1 8407200 RDLMTHXAPKJOLR-AREMUKBSSA-N 481.621 8.033 0 50 JKAA O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 8438820 HLXFEHVQCUVISQ-BKUYFWCQSA-N 465.914 5.858 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2cccc(Cl)c2Cl)C3=O)cc1 9201997 BGULURCJQJXOKN-AWEZNQCLSA-N 482.319 5.531 0 50 JKAA CCn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 9304271 RCOYAVBCUCDCMW-UHFFFAOYSA-N 492.432 5.215 0 50 JKAA O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1cccc(OCc2ccccc2)c1 9600891 GRQDOMUHFVWFKA-UHFFFAOYSA-N 455.901 6.375 0 50 JKAA c1ccc(Cn2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3cccs3)CC2)cc1 11871437 AGVWPPXEKWFZIO-OAQYLSRUSA-N 454.665 5.039 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(Cc1c(F)cccc1F)C2 12191717 AGOCKVBHFQEWOK-NRFANRHFSA-N 451.513 5.503 0 50 JKAA COc1cccc(-c2nc3cc(OC)c(OC)cc3cc2CN(C[C@@H]2CCCO2)C(=O)C(C)C)c1 14991102 UPVVHFMDZJBOPP-QHCPKHFHSA-N 478.589 5.091 0 50 JKAA Cn1c(SCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nnc1-c1ccccc1 15009421 UGGGKCFAYLDSOP-UHFFFAOYSA-N 458.631 5.681 0 50 JKAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCCC2)cc1 16474530 SBQBECZTNSFBFV-DEOSSOPVSA-N 463.578 5.283 0 50 JKAA CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1 16789099 RINLETNPIWWPSB-UHFFFAOYSA-N 462.018 6.860 0 50 JKAA COC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 20220613 ORRQFUITVLBLMF-VQTJNVASSA-N 469.603 6.079 0 50 JKAA CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 20572730 HREHDLQDCVAGKW-UHFFFAOYSA-N 479.671 5.585 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(N3CCC(N[C@H](c4ccco4)C(F)(F)F)CC3)cc2)cc1 55325002 VVNAALDEEDMAJR-RUZDIDTESA-N 487.522 5.331 0 50 JKAA Brc1ccc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc1 166575093 MWIMXPOBAUIYCW-UHFFFAOYSA-N 459.386 9.243 0 50 JKAA in-vitro O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239030584 CCJAVYGIRYDGIO-OGUPRHQYSA-N 476.532 5.289 0 50 JKAA CCOc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 248380176 PEHIQAULULKIMV-UMFSSWHCSA-N 477.948 5.373 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@]3(C)CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)[C@]3(C)C(=O)O)[C@@H]2C1 257589678 VZRKWGPIZJDNHC-WZEYHESCSA-N 488.665 5.023 0 50 JKAA biogenic CC(C)[C@@H]1CC[C@H](C)C[C@H]1O[P@](=O)(NCc1ccccc1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 263621512 IHRMUTXAWUQZGN-DEYXHDNWSA-N 463.643 7.839 0 50 JKAA CCCc1cc(=O)oc2cc(OC(=O)[C@H](CC)NS(O)(O)c3ccc(C)cc3)c(Cl)cc12 951726848 MHVGDJOJMWVJMZ-IBGZPJMESA-N 479.982 5.706 0 50 JKAA Cc1ccc(-c2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccc4c(c3)C[C@@H](C)O4)no2)cc1 1775965308 ZSPJXIALJPSDJI-HXUWFJFHSA-N 490.563 5.756 0 50 JKAA CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCCC2)cc1 1775976177 PCCIVXUHQBPFSJ-MUUNZHRXSA-N 481.640 6.749 0 50 JKAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc4ccccc34)cc2)cc1 675081 AJKXAMTVUHHPPG-UHFFFAOYSA-N 476.554 5.057 0 50 JKAA CCOc1ccc(-c2csc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)n2)cc1 951835 YKGKQCMSGYYXKX-UHFFFAOYSA-N 456.564 5.657 0 50 JKAA CCc1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 1074530 WZHCZMQVKPRURW-UHFFFAOYSA-N 463.386 5.390 0 50 JKAA Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)o2)c1 1146461 MHYVCRCVGMZHME-UHFFFAOYSA-N 462.369 5.067 0 50 JKAA CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(COc4ccc(Cl)c(Cl)c4)o2)N3)C1 2738129 IHQDTMCPSXRLRE-LJQANCHMSA-N 464.374 5.069 0 50 JKAA CSc1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 2853928 PEHXNWDWFNCSCS-UHFFFAOYSA-N 491.432 5.005 0 50 JKAA CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2cccc(OC)c2)cc1 8603934 LDUWBFZHPXCKCU-UHFFFAOYSA-N 460.486 5.110 0 50 JKAA CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@H](C(=O)O)O3)ccc(C(C)=O)c1O 11676975 FGGYJWZYDAROFF-XMMPIXPASA-N 498.572 5.156 0 50 JKAA in-man Cc1nc2sccn2c1CN1CCC2(CC1)C[C@H]2C(=O)NCCC(c1ccccc1)c1ccccc1 11912226 IKSVGCHSRAFLGC-SANMLTNESA-N 498.696 5.645 0 50 JKAA COC[C@H](C)NCc1cc2ccc(SC)cc2nc1OCc1cc2c(cc1Cl)OCO2 11967443 JJXYGFVBBOQSAQ-AWEZNQCLSA-N 460.983 5.042 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 12380813 JQPOGBOTSVBRRL-GFCCVEGCSA-N 498.193 6.959 0 50 JKAA COC(=O)c1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)cc1 13686107 JEJXVHISISWCOK-WIYYLYMNSA-N 453.292 5.071 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)OCO3)CC1 14982048 PPJBVYKXYQVSJJ-VWLOTQADSA-N 478.564 5.051 0 50 JKAA O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3ccc4ccccc4c3)nc2-c2ccccc2)cc1 15685752 XXMGMALEMCXNFT-UHFFFAOYSA-N 468.531 7.934 0 50 JKAA O=C1[C@H]([C@H](c2ccc(Cl)cc2)N2CCCC2)C(c2ccc(Cl)cc2)=NN1c1ccc(Cl)cc1 19300232 DLUDALOJILUERW-ZCYQVOJMSA-N 498.841 6.851 0 50 JKAA ClC(c1ccccc1)(c1ccccc1)c1cccc(C(Cl)(c2ccccc2)c2ccccc2)c1 71782903 FEQQIGVMHUFNNV-UHFFFAOYSA-N 479.450 8.748 0 50 JKAA CCCCn1c(=O)c(C(=O)Nc2nc3ccc(Br)cc3s2)c(O)c2ccccc21 100478515 SZLNHQGJWKELDB-UHFFFAOYSA-N 472.364 5.132 0 50 JKAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 137680593 LSOWSSNQULASJV-YTFSRNRJSA-N 499.350 5.062 0 50 JKAA C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3ccncc3)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1 229568378 PHVDXAHYJLHOKK-IPFWGZMLSA-N 476.407 7.071 0 50 JKAA C[C@@H](Cc1cccc(C(F)(F)F)c1)N[C@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239302828 FPWRBYYVUCZOKC-JVJIYHEXSA-N 476.026 7.806 0 50 JKAA COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1OC 253413781 VQKIVQJEIITPIO-INIZCTEOSA-N 478.884 5.277 0 50 JKAA biogenic CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H](OC(=O)CCC)[C@H](NC(C)=O)[C@@]4(C)CC[C@H]32)C1 253498189 JRXLFNJQTLWQPW-IXRITEQZSA-N 487.681 5.488 0 50 JKAA CC1CCN(S(=O)(=O)c2ccc(-c3csc(-c4ccc(C(F)(F)F)cc4)n3)cc2)CC1 1775965173 WLWQEFHJLJIIBP-UHFFFAOYSA-N 466.550 5.917 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)Nc2ccc(NC(C)=O)cc2)cc1F 1775965323 VFEPDJGSZMZTHU-ZEQRLZLVSA-N 498.558 5.778 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-n2ncc3c(O)ncnc32)cc1 1875272754 LAQJLYPAGYRFCY-UHFFFAOYSA-N 495.543 5.650 0 50 JKAA Cc1cc(NS(=O)(=O)c2c(C)cc(Br)cc2C)n(-c2cccc(Cl)c2)n1 2325842394 WZNLIQRXIXKPCN-UHFFFAOYSA-N 454.777 5.014 0 50 JKAA COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)CSCc2ccccc2Cl)cc1 1066975 XVHDEGJMWDMZCG-UHFFFAOYSA-N 468.962 5.251 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@H]12 1172322 XVKFBCBMADPPJO-FTYRGNONSA-N 469.540 5.493 0 50 JKAA Cc1cc(NC(=O)c2ccc(I)cc2)ccc1NC(=O)c1ccccc1 1207182 VPQMDJPOBHJODR-UHFFFAOYSA-N 456.283 5.104 0 50 JKAA CCC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 2576984 WNCDSLPLRUHTTL-YIXXDRMTSA-N 479.642 5.886 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCc1cccc(F)c1 9295863 LFCVBWXXIQASHM-MYYYXRDXSA-N 491.540 5.723 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccccc2)cc1OC 11690500 JBSULFQDFNWGEG-HYBUGGRVSA-N 455.341 6.253 0 50 JKAA O=c1c(CN2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)coc2ccc(Cl)cc12 11881940 WUPAXUSTAZTEAG-XMMPIXPASA-N 461.945 5.117 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)Cc2ccon2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccccc1)C2 12079050 ZEYKCNKAVPPYHN-HSZRJFAPSA-N 492.000 5.449 0 50 JKAA COc1ccc(/C=C(/NC(=O)c2ccccc2Br)C(=O)Nc2ccc(C(C)=O)cc2)cc1 12380114 ZFJCGZZMZXENBI-HZHRSRAPSA-N 493.357 5.070 0 50 JKAA O[C@]1(C(F)(F)Cl)CC(c2ccc(F)cc2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 13642950 QSVLQQIYKYKEEK-KRWDZBQOSA-N 492.832 5.498 0 50 JKAA C[C@H]1CCCC[C@H]1OC(=O)Nc1ccc(Cc2ccc(NC(=O)O[C@H]3CCCC[C@H]3C)cc2)cc1 25692584 PZGLNYOOHRUUDU-OPIFHRFKSA-N 478.633 7.532 0 50 JKAA CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 226826904 GXPWKMBLSASAPE-OYUWMTPXSA-N 486.568 5.234 0 50 JKAA COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCC[C@H]3c3cccs3)[C@@H]2c2ccccc2)cc1 229771309 YNYVLOJYADKJPI-FXSPECFOSA-N 460.599 5.605 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 238937449 VMAWICBOKPDTFV-NLFFAJNJSA-N 483.351 5.763 0 50 JKAA Cc1cc(-c2ccc(NC(=O)[C@@H]3[C@H]4CCCC[C@H]43)c(C)c2)ccc1NC(=O)C1[C@H]2CCCC[C@H]12 239297080 DSECJNGYMJRIEH-SXFUUEIQSA-N 456.630 6.720 0 50 JKAA Cc1nnc(NC(=O)[C@@H]2C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)s1 1775977297 SPQHCQVCNYAJRK-XZOQPEGZSA-N 487.629 5.866 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(-c3nnc(NC(=O)COc4ccccc4Cl)s3)o2)cc1 1857800695 JVCAEHQXJJMDHY-UHFFFAOYSA-N 483.933 5.313 0 50 JKAA O=S(=O)(Nc1ccc(Oc2nc3ccccc3s2)c(Cl)c1)c1cscc1Cl 1875329809 KEYUGFUYDMLQMQ-UHFFFAOYSA-N 457.385 6.258 0 50 JKAA Cn1cc(S(=O)(=O)N[C@H](c2ccc(Cl)cc2)c2cccc(C(C)(C)C)c2)c(C2CCC2)n1 1875342891 LZJADOZEIKXUBJ-HSZRJFAPSA-N 472.054 5.706 0 50 JKAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 676908 XVFUCMBKLHCMEM-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA COc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)c(OC)c1 825563 OGJQJLLCLBDUDZ-UHFFFAOYSA-N 476.842 5.338 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3F)c3ccccc3n2)cc1OC 1068246 SKVCXFREROFDMC-UHFFFAOYSA-N 470.422 6.329 0 50 JKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)c1 1073657 XMAUXUPPJASMGR-UHFFFAOYSA-N 461.319 5.270 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2cncs2)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 1113194 LIZAOLFIAVLFJU-UHFFFAOYSA-N 493.488 5.475 0 50 JKAA CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 1118784 RGKLNLXCSXDDAP-UHFFFAOYSA-N 476.385 5.975 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 1166691 YXMBOJIQKFQXLY-QQNJPBSNSA-N 495.884 5.499 0 50 JKAA COc1ccc(/C=C(\NC(=O)c2ccc(OCC(C)C)cc2)C(=O)Nc2ccc(C)cc2)cc1 1177478 ILQKHJVSKLBXOW-ONUIUJJFSA-N 458.558 5.448 0 50 JKAA CCCc1ccc(-c2csc(NC(=O)[C@]3(C)CC3(Cl)Cl)c2C(=O)OC(C)C)cc1 2105326 MEHYAGKOTNFTIS-NRFANRHFSA-N 454.419 6.455 0 50 JKAA CCCCOc1ccc(C(=O)Nc2sc(C)c(-c3cc(C)ccc3C)c2C(=O)OCC)cc1 2108775 DTABWUPOHCFTTM-UHFFFAOYSA-N 465.615 6.948 0 50 JKAA CCCCCCc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1 2312794 VZPDGLNEPPRBDC-DEOSSOPVSA-N 493.647 8.070 0 50 JKAA COc1cccc(OC(=O)N[C@]2(C(Cl)(Cl)Cl)Oc3ccc(C(C)(C)C)cc3O2)c1 2689693 TWKUTAARIYEHRB-HXUWFJFHSA-N 460.741 5.577 0 50 JKAA Cc1ccccc1NC(=O)c1sc(NC(=O)[C@@]2(C)CC2(Cl)Cl)c(C(=O)OC(C)C)c1C 2758984 UBARCNFGOVCALU-OAQYLSRUSA-N 483.417 5.705 0 50 JKAA Cn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1-c1ccccc1Cl 2830486 BCIZRUNUGUGQQY-UHFFFAOYSA-N 472.195 5.282 0 50 JKAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)n2C)cc1 2860581 SJRVHZKKRCBGAF-KRWDZBQOSA-N 493.658 5.680 0 50 JKAA Oc1ccc(Cl)c([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)c1 2874344 GIQVBPSZCMQGMA-OAQYLSRUSA-N 483.380 6.346 0 50 JKAA CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1ccc(OC)c(OC)c1OC 2919355 RBWOSEQEAWMSNF-UHFFFAOYSA-N 479.573 5.085 0 50 JKAA CCOC(=O)C1=C[C@@]2(SC=C(C(=O)OCC)S2)C2=C(S1)C(C)(C)Nc1cc(C)c(C)cc12 2932497 XRSCIIPLQYSXNX-DEOSSOPVSA-N 489.684 5.993 0 50 JKAA COc1ccc(/C=C/CN2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)cc1 12002440 AKGBEISSEZILHR-VJZXDCJYSA-N 494.582 5.675 0 50 JKAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2cccc(Cl)c2)C4)c1 12136091 DKUZNIFOBUVOHW-OAQYLSRUSA-N 494.060 5.052 0 50 JKAA Cc1cc(C(=O)N2CCC[C@@H](COc3ccc(CN4CCC(c5ccccc5)CC4)cc3)C2)n(C)n1 12164416 BFYOXINQNCLZGJ-RUZDIDTESA-N 486.660 5.039 0 50 JKAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](c4ccccc4)C3)CCC(=O)N2)c2ccccc12 12513750 ZEYLOROHQAVYCZ-NGQVCNFZSA-N 470.613 5.226 0 50 JKAA COc1ccccc1CN1CCC(c2nnc(SCc3ccc(F)cc3)n2C[C@@H]2CCCO2)CC1 14959532 REQFJVOBMCHQPH-DEOSSOPVSA-N 496.652 5.277 0 50 JKAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N2CCCCCC2)C1 14980314 BKWARHSPVCTDME-NRFANRHFSA-N 464.606 5.096 0 50 JKAA Cc1cc(=O)c(C(=O)NC[C@@H]2CCCO2)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 14995985 LZIQGPGDOOWNLL-KSFYIVLOSA-N 487.046 5.159 0 50 JKAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCc1cccc2ccccc12 15746006 YIIOSVJTXDEDEK-ODLFYWEKSA-N 469.360 5.329 0 50 JKAA CCc1c(C)sc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1C(=O)OC 20191541 RAAUSXJPKLEDJP-UHFFFAOYSA-N 483.446 5.766 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3c(C)c(Cl)ccc23)sc(C)c1C 20343196 VNDSHUHXVCRBKI-UHFFFAOYSA-N 464.974 6.581 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 253499310 FASZIBYTQUHVDL-ZKKWKOLMSA-N 497.720 6.332 0 50 JKAA biogenic CC(=O)O[C@@H]1C=C2[C@@H](OC(C)=O)C[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1 257348947 KFYYRJPCJHIFRL-JQUJPBTMSA-N 486.737 7.501 0 50 JKAA C[C@@H](CCC(=O)NCCc1ccccc1)[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 334162010 MHVKIFFTUGYXIJ-GTESNPPCSA-N 495.748 5.752 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)NCCc2ccccc2)cc1F 1775965095 CRNLGKWKTUCXLR-ZEQRLZLVSA-N 469.560 5.540 0 50 JKAA CC[C@H](Oc1ccccc1F)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 1857799516 HSASDNXSCHIHOV-QHCPKHFHSA-N 493.966 5.814 0 50 JKAA Cn1cnc2cc(CNC(=O)N3CCC[C@]4(CCN(Cc5ccc(Cl)c(Cl)c5)C4)C3)ccc21 1875302365 MTDFKTFJZQTYGN-RUZDIDTESA-N 486.447 5.078 0 50 JKAA CC[C@H](NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc([C@H](C)CC)cc1 1118664 HOWHWLVGOWOWGV-VGSWGCGISA-N 483.663 5.229 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)c2cccc(C)c2)cc1 1173108 OXRNHNQAEYUDJK-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA COc1cc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(OC)cc1NC(C)=O 1192163 RLOYYQRPMYRGJG-UHFFFAOYSA-N 464.305 5.185 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 1476582 LRWHBRCIAQKUJS-UHFFFAOYSA-N 490.803 6.020 0 50 JKAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 1480472 YPBNWSSATZZPFR-OAHLLOKOSA-N 451.206 5.061 0 50 JKAA COc1ccc2c(c1)N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2 2080861 VGWPSXWYAHWRBL-UHFFFAOYSA-N 482.608 5.093 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)Nc3sc(C(C)C)cc3C(N)=O)c3ccccc3n2)c1 2794867 LWPLAUGBJSHTFX-UHFFFAOYSA-N 487.625 6.473 0 50 JKAA COc1ccccc1OCc1ccc(C(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)o1 2795685 ZYCGEBDRZWCGTH-UHFFFAOYSA-N 473.316 5.066 0 50 JKAA COc1cccc(-c2cc(C(F)(F)F)nc(-n3nc(-c4cn(C)nc4C)cc3C(F)(F)F)n2)c1 2803287 PTKQWMIIAYGHOY-UHFFFAOYSA-N 482.388 5.084 0 50 JKAA CC(=O)c1ccc(NC(=S)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)cc1 2851342 QZFWJMLFOWMUNP-UHFFFAOYSA-N 481.778 5.498 0 50 JKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccc(Br)s2)Nc2ccccc2-3)cc1 2977837 JVDCCLLXEXXGNU-HXUWFJFHSA-N 497.443 6.466 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1 2983599 GOSHVGYCOFYLGG-UHFFFAOYSA-N 482.030 6.532 0 50 JKAA CCOc1cc(/C=C2/N=C(c3cccc(OC)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 3003397 RCBIQIYIMAETKE-FYJGNVAPSA-N 477.900 5.311 0 50 JKAA COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccc(Cl)c(Cl)c2)c(OC)c1OC 4118578 ZCJBPFKUGHKOKM-OAQYLSRUSA-N 475.347 6.514 0 50 JKAA CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccccc2OC)c1C 8861482 SNMYHHLEXGMFDX-UHFFFAOYSA-N 496.629 5.649 0 50 JKAA COc1ccc(C[C@]2(CCC(=O)N[C@@H](c3ccccc3)c3ccncc3)CCC(=O)N2)c2ccccc12 11789025 SLFNYIINAQZKBZ-CONSDPRKSA-N 493.607 5.121 0 50 JKAA O=C(c1ccc2[nH]cnc2c1)N1CCC(c2nc(C(F)(F)F)ncc2-c2ccccc2)CC1 12150701 NTWMQELICHJLNG-UHFFFAOYSA-N 451.452 5.059 0 50 JKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 12359931 UVZUFUGNHDDLRQ-ZHWDLDGNSA-N 490.772 9.253 0 50 JKAA biogenic Cc1ccc(C(=O)NC[C@@H](C)Oc2cccc(CN3CC=C(c4ccc(F)cc4)CC3)c2)s1 12452576 YQEOUMUPSZTUCI-LJQANCHMSA-N 464.606 5.682 0 50 JKAA O=C(Nc1ccccc1Sc1ccc(Cl)cc1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 15931607 RMSJCCSNICVIFD-PHBHNISSSA-N 499.467 6.670 0 50 JKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21 20604536 NQMWAGMPYKZLDI-UHFFFAOYSA-N 468.273 5.320 0 50 JKAA 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)(C)[C@@H]3[C@@H](O)C[C@]12C 43606386 SHCBCKBYTHZQGZ-CJPZEJHVSA-N 476.742 5.471 0 50 JKAA biogenic,world C=CC(=O)NCc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1 195709568 ICPYILXBHWMFTD-UHFFFAOYSA-N 467.550 5.096 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccccc4OC(F)F)Oc4ccccc4[C@H]3C2)c(OC)c1 239433796 YMWNARKCOLRSJC-YKSBVNFPSA-N 452.457 5.548 0 50 JKAA Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccc(Cl)cc2)[C@H]2[C@H]4CC[C@@H](C4)[C@@H]2S3)c1 245241756 OIABOPRIYUXOBS-FIOBRGGZSA-N 497.085 6.163 0 50 JKAA CCCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257359144 YRLNNPIPHGFZON-TYUMNGEOSA-N 485.797 8.923 0 50 JKAA COc1ccc([C@@H](CC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c2ccc3cccnc3c2O)cc1 1776111761 OTLVBCGPJBHOSN-HTAPYJJXSA-N 466.541 5.225 0 50 JKAA COc1cc(-c2nc(-c3cn(C(C)C)c4ccccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526626 PTDCQKBBUDWPSJ-UHFFFAOYSA-N 471.513 5.628 0 50 JKAA CC(C)(C)c1nnc(N2CC[C@@H]3[C@H](CCCN3C(=O)CC3CCC4(CCCC4)CC3)C2)s1 1875337877 IGQLULJUEMAMLR-NHCUHLMSSA-N 458.716 5.794 0 50 JKAA COc1ccc([C@H](CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 662484 PBKTZWAIMQANKJ-QFIPXVFZSA-N 459.361 5.246 0 50 JKAA COc1ccc(OC)c(Nc2nc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)cs2)c1 1022809 UHTJVVCTQKCNJJ-UHFFFAOYSA-N 457.511 5.372 0 50 JKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2CC)cc1 1130587 BSMGGWGQPBNWOW-OAHLLOKOSA-N 467.620 5.341 0 50 JKAA Cc1c(Cl)cccc1NC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 1140888 TWWVTYPUMCAYKO-UHFFFAOYSA-N 462.855 5.937 0 50 JKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(I)cc1 1167428 FSTRQHTVGPFKGQ-UHFFFAOYSA-N 456.494 5.269 0 50 JKAA Cc1ccc2oc(-c3cc(NC(=O)c4ccc(I)cc4)ccc3O)nc2c1 1207958 PZVNSIJOUWIQNX-UHFFFAOYSA-N 470.266 5.366 0 50 JKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(Br)c2)sc2c1CC[C@H](C)C2 1747187 JLZUFPMKGYLOSB-RSPDNQDQSA-N 478.408 5.473 0 50 JKAA COc1ccccc1-c1coc2cc(OC(=O)c3c(Cl)ccc(Cl)c3OC)ccc2c1=O 1780164 HHFBJQRPKGJJGV-UHFFFAOYSA-N 471.292 6.003 0 50 JKAA CCCCOc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1 1800972 WTFPRPRHYOYFEU-UHFFFAOYSA-N 467.374 6.109 0 50 JKAA CCOc1ccccc1-c1cc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2n1 2111178 WDFNOICSKWTRPW-FQEVSTJZSA-N 452.598 7.089 0 50 JKAA CC1(C)O[C@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1 2573089 OWVIRVJQDVCGQX-HNRBIFIRSA-N 466.577 5.379 0 50 JKAA Cc1ccccc1NC(=S)NC(=O)c1cc(-c2cccc(OCC(C)C)c2)nc2ccccc12 2782928 WMMYBACYCSOEQC-UHFFFAOYSA-N 469.610 6.372 0 50 JKAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1)S(=O)(=O)c1ccccc1 2931214 ODHNLBSNNIKKPE-UHFFFAOYSA-N 499.076 6.303 0 50 JKAA COc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc1Br 8830814 DQZSYAMBDLUVTK-UHFFFAOYSA-N 464.315 5.792 0 50 JKAA O=C(Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2)c1cccc(Br)c1 9833761 CKTWNIBUCCDZDF-UHFFFAOYSA-N 472.722 5.357 0 50 JKAA C/C(=C\c1ccccc1)CN1CCC2(CC1)C[C@@H]2C(=O)NCC1(c2ccccc2)CCOCC1 11840526 NNACXUMGQZGTBL-JJYYUJSISA-N 458.646 5.057 0 50 JKAA Cc1cc(C)n(-c2cccc(C(=O)N(Cc3cccc(OC[C@@H]4CCOC4)c3)Cc3ccccn3)c2)n1 11912956 GPFDHBYZKAMGKE-RUZDIDTESA-N 496.611 5.142 0 50 JKAA COCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(C)c1)C(=O)CCn1ccc(C)n1 12099123 FRCGGLHVXIPDTL-UHFFFAOYSA-N 477.008 5.434 0 50 JKAA C[C@@H](Cc1cccnc1)NC1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1 12243257 PIIFCGSDLVXFQP-FQEVSTJZSA-N 463.025 5.106 0 50 JKAA CCCCc1ccccc1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 12649602 KCNCZYWGUPJFNL-WDXRGRCHSA-N 457.416 5.317 0 50 JKAA CC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2Cc1ccco1 14530743 OICWUTKENWNTCS-QGZVFWFLSA-N 460.534 5.175 0 50 JKAA COc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc1C 14954785 RVCRVVHUWHUCJT-QHCPKHFHSA-N 466.651 5.007 0 50 JKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O 38802038 WSHXPHFIHYXZKC-UHFFFAOYSA-N 463.654 5.101 0 50 JKAA CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)NC(c1ccccc1)c1ccccc1 45067753 IKNBDLFDKACAPQ-UHFFFAOYSA-N 472.614 5.183 0 50 JKAA BrC1(Br)[C@H]2C[C@@]34CCC[C@]3(C[C@H]21)C4(Br)Br 71786854 SHUNOWAARWMKLM-SPJNRGJMSA-N 463.833 5.169 0 50 JKAA Brc1cc2c(cc1Br)[C@H]1O[C@H]2[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 253588174 NMTADBHECJTOGJ-JWDUHDAQSA-N 480.199 6.861 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=CC[C@@]2(O)C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)C[C@@H]3O 257349914 SLZZBNUTQBOBSD-KUQDTHMGSA-N 472.710 6.067 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)Nc2ccccc2OCC)cc1F 1775974514 UJVXIVYVTDQTPW-VXKWHMMOSA-N 485.559 6.218 0 50 JKAA C[C@@H](NC(=O)COC(=O)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)c1ccccc1 1875340447 BFFADNDKNCUSKC-LJQANCHMSA-N 473.960 5.286 0 50 JKAA Cc1c(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)sc2nc(Cc3ccccc3)nc(N)c12 2325824840 SPKHSPRLVBGMTI-IBGZPJMESA-N 468.586 5.026 0 50 JKAA COc1ccc(OCc2cccc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)c2)cc1 652760 YDNDRDPVKLJIMS-UHFFFAOYSA-N 455.558 5.697 0 50 JKAA O=C(NC[C@H]1OCCc2ccccc21)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 658295 XMMOMKDAOSDULG-MUUNZHRXSA-N 476.576 5.501 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 756461 NGRSBXTWNJOHHS-UHFFFAOYSA-N 452.223 5.369 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 863398 GOOGLMOKIZPBTM-UHFFFAOYSA-N 462.980 5.761 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C2=O)cc1 1166980 LCSBNOXPKHMFRV-HAHDFKILSA-N 458.539 5.249 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 1181759 YPQFWRRUKHPQOV-UHFFFAOYSA-N 488.956 5.832 0 50 JKAA CCN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(COc4cccc(C(F)(F)F)c4)o2)N3)C1 2735909 IJRYCIXFVOIROC-FQEVSTJZSA-N 477.508 5.171 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(Cl)cc1Cl 2826783 SOVAXTVEAVXYMW-UHFFFAOYSA-N 476.216 6.309 0 50 JKAA COC(=O)c1c(NC(=S)Nc2cc3oc4ccccc4c3cc2OC)sc2c1CCCC2 2857881 JOPVOYNHAJONJB-UHFFFAOYSA-N 466.584 6.130 0 50 JKAA Cc1cc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)n(-c2ccccc2)n1 2876492 DABOFLKPYCUDIK-UXHICEINSA-N 466.467 5.290 0 50 JKAA COc1cccc(OC)c1OCCCn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O 2946636 QDIODZGSJIARHH-UHFFFAOYSA-N 495.373 5.312 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)c1 2986872 DFRHEUXKBKXNCC-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3sc(Cc4ccccc4)cc3C(N)=O)c2c1 6429645 IYPNUYWOYZFHQU-UHFFFAOYSA-N 492.604 5.917 0 50 JKAA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1ccc(Br)cc1 8431168 IDTQJOMDLVHDKK-CKGQKEJJSA-N 469.379 5.248 0 50 JKAA CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(F)cc1 9323458 AVJCPQOOJKNMNN-LPYMAVHISA-N 464.468 5.035 0 50 JKAA Cc1nn(C)c(C)c1[C@@H](C)N(C)Cc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O 12149338 IVEOFZILQILRRL-LJQANCHMSA-N 479.024 5.277 0 50 JKAA COc1cccc(-c2nc3c(OC)ccc(OC)c3cc2CN[C@@H]2CCCc3ccccc32)c1 12152725 WVTFKKQBLDGXHL-RUZDIDTESA-N 454.570 6.095 0 50 JKAA CC(C)Cn1c(CNC(=O)c2ccc(-c3cccc(F)c3)cc2)nnc1SCc1ccncc1 12512223 KFICIPABNMOIBF-UHFFFAOYSA-N 475.593 5.358 0 50 JKAA O=C(Nc1cccc(N2CCC(NCC(c3ccccc3)c3ccccc3)CC2)c1)c1ccncc1 14979835 RLPWWMSTGWSFNQ-UHFFFAOYSA-N 476.624 5.724 0 50 JKAA CCOc1ccc(C2=C(/C=C3\SC(=S)N=C3O)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 17138322 PHAYKRVRSAYQGZ-HKPSVDRMSA-N 489.593 7.032 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2cc3c(c4ccccc24)O[C@@]2(N4CCOCC4)CCCC[C@H]32)cc1 19774839 HFRLHXRUNICERG-SQHAQQRYSA-N 478.614 5.028 0 50 JKAA CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccccc2)C(C(=O)OC(C)C)=C(C)N1 24302684 FGUCQPHZTIQEDG-UHFFFAOYSA-N 499.611 5.677 0 50 JKAA O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1ccc2ccccc2c1 29043608 MUFSINOSQBMSLE-JOCHJYFZSA-N 468.582 5.035 0 50 JKAA O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1Cl 96299676 IXLSIFKAPLUFCJ-HSZRJFAPSA-N 494.422 5.033 0 50 JKAA CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 101391582 FVQWKJIQANKNAA-BAAZAXTHSA-N 489.571 5.711 0 50 JKAA CCCCCCc1c(C)c2ccc(OCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)c(C)c2oc1=O 253406469 IYOZHHHBIFVEOC-JYFHCDHNSA-N 496.692 5.634 0 50 JKAA biogenic CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1 253498161 BNSKYFUGMLMCLM-LXDROQIRSA-N 486.737 7.145 0 50 JKAA Cc1nc(C2=C(O)CN(C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@H]43)C2=N)sc1C 253529918 IWXOTONGGWOSBA-RVVSJWLRSA-N 477.718 7.156 0 50 JKAA CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 1848443585 DOAJFZJEGHSYOI-WESAVJGSSA-N 476.742 5.712 0 50 JKAA CC(C)C[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)[C@@](C)(O)CN1C(=O)C(C)(C)c2ccccc21 1875346737 MRZJZHMTOAHVMO-BCHFMIIMSA-N 491.459 5.142 0 50 JKAA C[C@@H](NCCCn1c2ccccc2c2ccccc21)c1ccc(OCc2ccc(F)cc2)cc1 1875351917 NMVSDPXGVXKIHQ-JOCHJYFZSA-N 452.573 7.254 0 50 JKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 679609 YLUJJACCROJQKI-UHFFFAOYSA-N 479.580 5.372 0 50 JKAA COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1 940518 QUQWCSRXNNBCBQ-UHFFFAOYSA-N 462.401 5.893 0 50 JKAA biogenic CC1(C)Cc2nc3sc4c(SCC(=O)Nc5ccc(Cl)cc5)ncnc4c3cc2CO1 1060452 GADZEWYORRVKGL-UHFFFAOYSA-N 471.007 5.475 0 50 JKAA O=C(c1cc(-c2ccccn2)nc2ccc(Br)cc12)N1CCN(c2ccccc2)CC1 1073504 HVLZAAMHEBURNN-UHFFFAOYSA-N 473.374 5.022 0 50 JKAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1 1110089 GAGKENIBIVMRLY-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA Cc1cc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)ccc1Br 1125831 FKZVZCYAHZTQSM-UHFFFAOYSA-N 462.369 5.067 0 50 JKAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1 1144796 KPICLDSSJCCHMV-HNNXBMFYSA-N 479.385 5.050 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccncc2)cc1 1145437 JYRYSHMNYZNURD-UHFFFAOYSA-N 486.384 5.376 0 50 JKAA CC(C)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 1167307 MECYKIJMUPDRAU-UHFFFAOYSA-N 456.995 5.682 0 50 JKAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 1207134 ZHXDSOHZDXQLRF-UHFFFAOYSA-N 456.567 5.572 0 50 JKAA Cc1ccc(-c2nnc(SCC(=O)N3c4ccccc4[C@@](C)(c4ccccc4)CC3(C)C)o2)cc1 1787589 YZCXFPDMMNFTGG-GDLZYMKVSA-N 483.637 6.659 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3n2)cc1 2107787 UPYDLRHMRXFRIY-UHFFFAOYSA-N 480.824 6.567 0 50 JKAA CC[C@H](C)c1ccc([C@@H](CC)NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 2108753 SFFKTKUOQXBBQE-GAJHUEQPSA-N 492.570 6.737 0 50 JKAA COc1ccc(-c2c(OC(=O)COc3ccc(Br)cc3)ccc3oc(=O)sc23)cc1 2306585 ZWXGYYYYBDYDBF-UHFFFAOYSA-N 487.327 5.277 0 50 JKAA biogenic O=C(Nc1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 2810319 CYVKDKVRDLZDGU-UHFFFAOYSA-N 452.739 6.208 0 50 JKAA CCCc1ccc(OCc2nc(-c3ccc(NC(=O)Cc4ccccc4OC)cc3)no2)cc1 2848184 XNMUOMVIOBJCPV-UHFFFAOYSA-N 457.530 5.458 0 50 JKAA COc1cc(OC)c(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1Cl 2849147 PKFSYMWMUMUOFA-UHFFFAOYSA-N 456.764 5.435 0 50 JKAA CCCCc1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 2851964 CUYLGWXZNMNQDP-UHFFFAOYSA-N 472.779 5.414 0 50 JKAA COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1NC(=O)c1cccs1 2879797 GFQZSQSASCLHSM-UHFFFAOYSA-N 452.919 6.175 0 50 JKAA Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 3137332 MRPCHWDCEGFFQP-OAHLLOKOSA-N 485.651 5.715 0 50 JKAA COCCN(Cc1cc2ccc(SC)cc2nc1-c1ccccc1C)C(=O)c1ccc(C)cc1 14976357 CMUATGRQFLOJIU-UHFFFAOYSA-N 470.638 6.529 0 50 JKAA CCOc1cc(/C=c2\sc3nc4c(C)cc(C)cc4n3c2=O)ccc1OCc1ccccc1F 15659006 SOSWFHQPZQNGEQ-OYKKKHCWSA-N 474.557 5.191 0 50 JKAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCC[C@@H]1c1nc2cc(F)ccc2[nH]1 39399258 PRNUSSOUKCTDRZ-ISKFKSNPSA-N 476.577 5.063 0 50 JKAA O=C(CN1CCN(c2ccccc2)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 54172789 UYCPCKJIHXTRJD-UHFFFAOYSA-N 469.532 5.657 0 50 JKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)C1 100579577 VZDTXPBSLUUCHJ-RBENZSJFSA-N 452.546 5.646 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4cc(Br)ccc4OC)Oc4ccccc4[C@H]3C2)cc1 248253104 QRGFCNXPMYPIGZ-RDGATRHJSA-N 479.374 6.099 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]6(CC[C@@H](C)CO6)[C@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 1857524391 CZCROZIJKBXZDP-IOJZXSJCSA-N 456.667 6.285 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC(Cc4ccsc4)C3)c12 1875318891 YNKQBGMNJKKTRZ-UHFFFAOYSA-N 457.477 5.593 0 50 JKAA C[C@H](Oc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(Br)cc1 937785 XFFNLVJGZGIJOZ-AWEZNQCLSA-N 473.754 5.761 0 50 JKAA Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(Br)s3)c3cc(Cl)ccc32)cc1 1109686 JVRCHLSYYWMWKH-QFIPXVFZSA-N 490.806 5.480 0 50 JKAA O=C(O)CCN1C(=O)c2ccc(Oc3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)cc2C1=O 1124764 PPPBSHNSOHCWDD-UHFFFAOYSA-N 499.306 5.109 0 50 JKAA O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1cccnc1 1155280 SXDFZHUCQNPQBO-UHFFFAOYSA-N 475.673 5.400 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccc(C)cc2C)cc1 1171312 VVIHXEPBQUHURC-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CCCCCCCCCC2 2103196 CTGOKBANHSDWNM-UHFFFAOYSA-N 457.636 6.550 0 50 JKAA COc1ccc(CSc2nnc3n(-c4ccccc4)c(=O)c4c5c(sc4n23)C[C@H](C)CC5)cc1 2299969 MPNHPIMXNFEKMP-MRXNPFEDSA-N 488.638 5.521 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)Nc1ccccc1F 2507003 IAYBIRMCVDYKAF-UHFFFAOYSA-N 485.993 5.459 0 50 JKAA Cc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2-c2ccccc2C)cc1 2507650 IZXNJLNZLQJMAZ-UHFFFAOYSA-N 498.435 6.745 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c(Br)c1 2862824 WEOTZOJBUGKZAT-UHFFFAOYSA-N 480.387 5.596 0 50 JKAA O=C(CSc1nnc(SCc2cccc3ccccc23)s1)Nc1ccc(F)c(Cl)c1 2865687 YKDNLERXWINJAE-UHFFFAOYSA-N 476.023 6.507 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1OC 2879794 MIHPHXYEKKCMON-UHFFFAOYSA-N 469.994 5.757 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@H](C)C2 2947416 UYYXMGOYJXLFJG-HNNXBMFYSA-N 469.006 6.430 0 50 JKAA O=C(NCc1cccnc1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1 8666172 GQKWBNDYWJXUIP-HAHDFKILSA-N 491.469 5.448 0 50 JKAA C[C@]1(C(=O)NCCCCCCCCCNC(=O)[C@@]2(C)CC2(Cl)Cl)CC1(Cl)Cl 8720924 MQYFVUPOBYAPOW-IAGOWNOFSA-N 460.273 5.117 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccc2c(Cl)cccc12 8832481 LHSWSZZSAIZAHJ-UHFFFAOYSA-N 469.972 5.708 0 50 JKAA COc1ccc(NC(=O)CSc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1 9353514 LYNPTMHUXXRARJ-UHFFFAOYSA-N 450.947 5.588 0 50 JKAA COc1cc(CN2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)cc(OC)c1 12149033 QXHGELZXMMCYIS-UHFFFAOYSA-N 480.612 5.911 0 50 JKAA Cc1cc(=O)c(C(=O)NC2CC2)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccc1)C2 12338069 AZDSOKDLZNNCSV-QFIPXVFZSA-N 470.516 5.446 0 50 JKAA CC1(C)C[C@@H](C(=O)N2CCOc3c(O)cc(-c4ccc5sc6ccccc6c5c4)cc3C2)CCO1 12452446 UBPCUJNORKSCTC-IBGZPJMESA-N 487.621 6.353 0 50 JKAA CC(C)=CCC[C@@H](C)CN1CCC(O)(c2ccc3oc(C(=O)N4CCSCC4)cc3c2)CC1 14996365 QFOWBXWFOMYVNB-OAQYLSRUSA-N 470.679 5.288 0 50 JKAA CC[C@](C)(c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C)N1CCOCC1 15636766 GMJLQLFCHOSSHX-RLRPAAAASA-N 452.430 5.238 0 50 JKAA c1ccc(-c2nnc(CSc3nnc(COc4cccc5ccccc45)n3-c3ccccc3)o2)cc1 16382171 SLZTXPZEVGMWKI-UHFFFAOYSA-N 491.576 6.342 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)sc(C)c1C 20343163 YUNSPGPIHDOJTB-MSOLQXFVSA-N 454.979 6.021 0 50 JKAA Cn1c(COc2ccc(F)cc2Cl)nnc1SCc1csc(-c2ccccc2Cl)n1 20427893 KVFDZZMBYBXHTO-UHFFFAOYSA-N 481.405 6.256 0 50 JKAA Fc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25576907 MMFHOAYLMDPKLP-AZGAKELHSA-N 473.345 6.984 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(Br)ccc2OC)cc1 25782950 VQUBOJBLQPFYDX-XUZZJYLKSA-N 465.347 5.709 0 50 JKAA Cc1csc([C@@H](C)N(C)C2CCN(c3ccc(NC(=O)COc4ccccc4)cc3)CC2)n1 55154930 PFEZYLQKWLWYAK-HXUWFJFHSA-N 464.635 5.131 0 50 JKAA CCOc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3ccc(Oc4ccccc4)cc3)C2=O)cc1 101160258 GWEPFNLIINXOTG-DEOSSOPVSA-N 490.581 5.272 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3ccccc3Cl)C2)c1 170615725 DXTLOCLUBUGQON-HSZRJFAPSA-N 455.341 6.002 0 50 JKAA S=c1n(CN2CCC[C@@H]3CCCC[C@H]32)nc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 229999388 SZCSMJCCQBHWHP-RBBKRZOGSA-N 462.619 5.470 0 50 JKAA O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2)N1CCN(c2ccccc2F)CC1 239310050 IAEWVEIJNVSSTO-YBYSYWPNSA-N 481.615 6.085 0 50 JKAA CC(=O)OC1=C2C(=CC[C@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]2(C)C1 257350393 XEDMUCXXGYPYSX-NNHLDHCRSA-N 496.732 7.792 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 257358432 UJZUPCLEQOADBH-UIAJPHSYSA-N 454.695 7.017 0 50 JKAA COc1ccc2nc(O)c([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6F)coc5c43)cc2c1 263585082 DXPPUWBUOSSSAV-GOSISDBHSA-N 483.451 5.303 0 50 JKAA biogenic O=C(N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 309611319 MWKLAKPPKIOFFC-NRFANRHFSA-N 472.324 5.233 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3c(F)cccc3Cl)C2=C1O 409415489 LSJOQIQDAREMIW-HSZRJFAPSA-N 465.956 6.330 0 50 JKAA O=C(O)c1cc(O[C@@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)ccc1Cl 1857781752 ZXCXTLQRZGDOFQ-QGZVFWFLSA-N 463.917 5.440 0 50 JKAA Cc1ccc(-c2nc(NC(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)sc2NC(=O)c2ccco2)cc1 1857798893 FOZLNOHHJJFRMM-RTBURBONSA-N 477.973 6.359 0 50 JKAA COc1ccc(-c2csc(-c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)cc3)n2)cc1 1857800845 WAHPXTQUCBPHSA-UHFFFAOYSA-N 455.988 6.113 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 671402 XUKJTCMNAQLQIH-HNNXBMFYSA-N 491.396 5.151 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3)cc2)cc1C 677078 STRGYDDFJIWFHN-UHFFFAOYSA-N 458.967 5.084 0 50 JKAA COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1Cl 1077706 PDVXDMLSFGIJCU-UHFFFAOYSA-N 458.967 5.327 0 50 JKAA Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1129073 KPKOXEMKTJFXQT-UHFFFAOYSA-N 456.567 6.024 0 50 JKAA CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 1133015 UMDNMFJUVFWKLM-UHFFFAOYSA-N 461.056 5.732 0 50 JKAA O=C1N/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)N1Cc1ccc(Br)cc1 1144496 IRIJMJPIKIRYDF-LPYMAVHISA-N 481.321 5.260 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 1827849 LDTSSTDNKUCDNA-UHFFFAOYSA-N 479.005 6.026 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccccc1Cl 2372876 NRZFAZXCBBMHEB-UHFFFAOYSA-N 492.387 7.082 0 50 JKAA COC(=O)c1c(NC(=O)CSCc2ccc(Br)cc2)sc2c1CCCC2 2873779 YTKIIWCGJKJHIY-UHFFFAOYSA-N 454.411 5.048 0 50 JKAA COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 3003344 RRVVBNXMUDGNRZ-UNOMPAQXSA-N 468.292 5.566 0 50 JKAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCCCCC1 8399496 GYDLJBANWWMBPV-NRFANRHFSA-N 469.585 5.127 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4C)cc3n2)cc1OC 8444807 NKLWFMARYOVIRT-UHFFFAOYSA-N 490.869 5.646 0 50 JKAA COC(=O)c1ccc(Nc2nc(-c3ccc(Oc4ccccc4)cc3)c(CC(=O)O)s2)cc1 9207963 JNKGFAYRWHVOAY-UHFFFAOYSA-N 460.511 5.760 0 50 JKAA Cc1ccc(C(=O)N2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)s1 11785029 KUQYAFIIOFWUMZ-UHFFFAOYSA-N 463.534 5.418 0 50 JKAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1OC 11788462 IWHJSHNVGLVKFN-UHFFFAOYSA-N 477.511 5.476 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc1I 12292763 LKUGLTFXRFHORE-UHFFFAOYSA-N 465.143 5.033 0 50 JKAA CC(=O)c1sc(N(C(=O)c2cc(C3CC3)nc3onc(C)c23)c2ccc(F)cc2Cl)nc1C 13642248 ZFXABQMECVCEBV-UHFFFAOYSA-N 484.940 6.147 0 50 JKAA Cc1ccc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)s1 14950811 FVCQIUADWGFFOA-QHCPKHFHSA-N 453.579 5.639 0 50 JKAA CN(CCCc1ccccc1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 14994748 CPBXTZVUWONYSX-UHFFFAOYSA-N 464.038 5.673 0 50 JKAA COCCCN(Cc1cc2ccc(C)cc2nc1-c1cccc(Cl)c1)C(=O)Cn1ccc(C)n1 15070000 QFFMZPGEEPYSBS-UHFFFAOYSA-N 477.008 5.434 0 50 JKAA COc1ccccc1N1CCN(C[C@@H](O)COc2ccc(C3CCCCC3)cc2-n2cccc2)CC1 16248094 UHQFPPPADFQRLW-AREMUKBSSA-N 489.660 5.096 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C[C@@H](C)Cc2ccc3c(c2)OCO3)C1 39394593 JZLXKIVUIFRQGM-UGKGYDQZSA-N 476.646 5.259 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c(C)c1 100480891 IVXSBSSYKPSCEQ-XGFDYLOESA-N 461.561 5.629 0 50 JKAA Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)[C@@H]2ON1c1ccccc1 137817941 XTKLUZXLKMVELW-JCYYIGJDSA-N 460.533 5.713 0 50 JKAA O=C1O[C@H]2[C@@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@@H](Sc3ccccc3)[C@@H]2N1Cc1ccccc1 205767826 IPBJFGDRNYVDGL-FAEUJZKVSA-N 475.566 5.007 0 50 JKAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OCC(=O)c4ccc(-c5ccccc5)cc4)c3)C(=O)[C@H]2C1 239038918 FDKVOVARDOUYHG-PBXQCXKZSA-N 453.538 5.541 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC)cc2)cc1 239310318 IIXXVKXMLGSQEQ-ZCYQVOJMSA-N 479.374 6.099 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3ccc(OC)cc3OC)C2)c1 252500203 SOYYGJGVOURIHK-XMMPIXPASA-N 480.948 5.366 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@]2(O)C1 257348171 BXBNGJWUBFCBEZ-VMUWDYSASA-N 456.711 7.096 0 50 JKAA CCCCOc1ccc(C)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 1775988924 RCPWFQMTPXXEDU-UHFFFAOYSA-N 478.658 5.270 0 50 JKAA Cc1ccccc1-c1cc(C(=O)Nc2nnc(Cc3ccc(F)cc3)s2)c2cnn(C(C)C)c2n1 1776004573 MICZNZIFBHXFKO-UHFFFAOYSA-N 486.576 5.821 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)nn2[C@@H]2CCS(=O)(=O)C2)cc1 1857797679 DVXXYFNAWQQJRJ-MRXNPFEDSA-N 497.926 5.143 0 50 JKAA COc1cccc(Cc2nc(-c3ccc4c(c3)nc(C)n4C)n(-c3ccccc3C(F)(F)F)n2)c1 1875348004 FKAGDNKPSQXIAS-UHFFFAOYSA-N 477.490 5.748 0 50 JKAA C[C@@H]1CCN(CCOc2ccc(NC(=O)c3ccc4noc(-c5ccc(F)cc5)c4c3)cc2)C1 2325776606 ALJOKKQKVYSALT-GOSISDBHSA-N 459.521 5.607 0 50 JKAA CCc1ccccc1NC(=O)CN(C)Cc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 2325860738 RHSROXQRFFXQKV-UHFFFAOYSA-N 470.400 5.879 0 50 JKAA CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)cc12 645640 SOVZGUHFWLBCCP-UHFFFAOYSA-N 465.502 5.427 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C)c3ccccc32)cc1Br 670014 YWNITLCDSNIHGU-QQNJPBSNSA-N 458.355 5.328 0 50 JKAA CC(C)=CCC[C@@]1(C)OC(=O)N(CCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)[C@@]1(C)O 718651 LTOPAERHQXTBEQ-YADHBBJMSA-N 454.489 5.583 0 50 JKAA O=C(Nc1cccc(NC(=O)c2ccc(-c3cccc(Br)c3)o2)c1)c1ccco1 755340 GWQHZKXQGNKXCL-UHFFFAOYSA-N 451.276 5.807 0 50 JKAA aggregator CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 1204780 ZDBHHYXPCQJQQS-UHFFFAOYSA-N 472.566 5.697 0 50 JKAA O=C(Nc1ccc(Br)cn1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 1213055 GQGCDGHHONBVAS-GWCFXTLKSA-N 472.290 5.015 0 50 JKAA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 1232109 JDDQWVPNXGUBAR-IBGZPJMESA-N 466.821 5.561 0 50 JKAA COC(=O)CCSCc1ccc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)cc1 1908709 HHVJBROTJWPHHX-MRXNPFEDSA-N 488.993 6.409 0 50 JKAA in-vitro Cc1cccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccc(Br)cc2)c1 2597938 RZVBPRASSVAOGJ-UHFFFAOYSA-N 479.403 5.736 0 50 JKAA Cc1cccc(C(=O)N[C@H](Oc2c(Cl)cc(Cl)cc2Cl)C(Cl)(Cl)Cl)c1 2702000 XVXVMYNFMDZOBC-OAHLLOKOSA-N 461.987 6.460 0 50 JKAA O=C(Oc1ccccc1)c1ccccc1OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1 2863265 YDNPQLKHMIGLBB-UHFFFAOYSA-N 458.535 5.459 0 50 JKAA Cc1ccc(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccccc3)n2)cc1 2877946 XWNIJANSHVBAPT-UHFFFAOYSA-N 453.571 5.703 0 50 JKAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCOc1ccccc1C 2994639 SVPBLYVIPXZZNI-QNGOZBTKSA-N 463.917 5.459 0 50 JKAA COc1ccc(-c2csc(N(C)CCCN3c4ccccc4CCc4ccccc43)n2)cc1 3626876 XZYQDASUXZXNAV-UHFFFAOYSA-N 455.627 6.582 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)cc1OC 9291173 JKNIKVATCBIKCT-UHFFFAOYSA-N 484.405 5.023 0 50 JKAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2Cl)CC1 9504315 KPQCAGJDSKPXLE-UHFFFAOYSA-N 461.993 5.708 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)c2ccccc2)nc1CNC(=O)c1cnn(Cc2ccccc2)c1 11784108 WGYFFITYMKNGJF-UHFFFAOYSA-N 491.551 5.077 0 50 JKAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)c1cccc(OC)c1 11787300 AOQHQUYZMLBZMY-UHFFFAOYSA-N 498.579 5.626 0 50 JKAA O=C(Nc1cc(C(=O)NCc2ccc3c(c2)OCO3)c2c(c1)ncn2C1CCCC1)c1ccccc1 11974884 XNVONJLXYPTCSH-UHFFFAOYSA-N 482.540 5.062 0 50 JKAA CC(C)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccccn2)cc1 12382959 SYWKHSRZARHLEO-JOCHJYFZSA-N 475.342 5.824 0 50 JKAA Cc1ccsc1CN1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1 14752507 YQAQCGFWOMZBSA-UHFFFAOYSA-N 473.642 5.098 0 50 JKAA COc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)c(OC)c1OC 15067146 MRPDFNFJVUHYPC-UHFFFAOYSA-N 456.593 5.063 0 50 JKAA CCOc1cc(OCC)cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c1 16286019 FENXSKXDZZZORV-UHFFFAOYSA-N 494.035 5.712 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cc(Cl)ccc3O)CC2)c1 20999121 RUZZUVYYJVPUEP-UHFFFAOYSA-N 487.003 5.953 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(NC(C)=O)cc1)CC2 22023307 DCYHRNNHDQVJAQ-SANMLTNESA-N 450.966 5.463 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Br)cc2)cc1 36372809 DNQOLODTQJBQDS-UNMCSNQZSA-N 457.730 6.484 0 50 JKAA COc1ccc(OC)c(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)c1 100845227 LKVKIPKWGSUVSI-GQIPDIMPSA-N 454.570 6.253 0 50 JKAA CCN1C2=C(C[C@H](c3ccccc3)C=C2)[Si](c2ccccc2)(c2ccccc2)c2ccccc21 169816530 OBUUJXANGWURIK-AREMUKBSSA-N 455.677 5.534 0 50 JKAA CCOc1cccc2cc([C@H]3CC(c4ccccc4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc12 170612700 XNVUOVKNRGARJF-HSZRJFAPSA-N 492.000 5.827 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C 254294902 QNCSSTYPDRITJP-ZKPVSSRRSA-N 491.760 8.648 0 50 JKAA CCCC[C@H](C(=O)N1CCCC[C@@H]1CNc1ncnc2sc3c(c12)CC[C@@H](C)C3)C(C)C 1875336518 GZHSWPUYYSUKDN-AQNXPRMDSA-N 456.700 6.072 0 50 JKAA COCCOc1cccc(-c2nc(CC[C@@H]3CC3(F)F)n(Cc3ccc4ccccc4c3)n2)c1 1875349179 PMHRUUKYFZFYSC-HSZRJFAPSA-N 463.528 5.760 0 50 JKAA CCc1cc(Br)cc2sc(NC(=O)C(C)(C)n3cc(C)c(C(F)(F)F)n3)nc12 2325862155 LBVYFMYUDJMCRS-UHFFFAOYSA-N 475.334 5.519 0 50 JKAA CN(C)c1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 2332237309 ODQCTNOIJSXIDQ-JLHYYAGUSA-N 482.531 6.338 0 50 JKAA C[C@H]1CC[C@@H](C)N(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)C1 647408 JHMGYNJLCXJWGV-QWHCGFSZSA-N 462.903 5.428 0 50 JKAA CCc1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 758994 NHMZDJXAQKNGKU-UHFFFAOYSA-N 489.295 5.992 0 50 JKAA CCOC(=O)c1c(C)n(C)c2c1cc(OC(C)=O)c1c2c(-c2ccccc2)nn1-c1ccccc1 1196400 KAXVXTNTHAMDQP-UHFFFAOYSA-N 467.525 5.595 0 50 JKAA COc1cc(/C=C/C(=O)Nc2ccc(C)cc2Br)ccc1OCc1ccccc1 1776813 LDKQNXDKNAMBDL-JLHYYAGUSA-N 452.348 5.997 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)sc(C(C)=O)c1C 1787251 KFEDWNBRNJZLQE-KRWDZBQOSA-N 451.544 5.509 0 50 JKAA CCOc1ccc(-n2c(SCc3ccc(Br)cc3)nc3ccccc3c2=O)cc1 2261215 PSXWMVUQXXHONW-UHFFFAOYSA-N 467.388 5.839 0 50 JKAA Cc1sc(NC(=O)c2sc3cccc(OC(F)F)c3c2Cl)c(C(=O)OC(C)C)c1C 2784953 ALAHSMKRUBQTAT-UHFFFAOYSA-N 473.950 6.652 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1cccc(OCc3ccccc3)c1)N(C(C)=O)c1ccccc1-2 2874235 NRDJGCXUQAYXEJ-VWLOTQADSA-N 470.554 5.284 0 50 JKAA Brc1ccc(Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2935927 GQIAKJMEDASQQS-UHFFFAOYSA-N 455.153 6.565 0 50 JKAA CCC(=O)c1c(-c2ccc(Br)cc2)nc2n(CCN(CC)CC)c3ccccc3n12 3154317 ZZIAZBIMVFNSKW-UHFFFAOYSA-N 467.411 5.653 0 50 JKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c2c1 8455386 ZHNLFKDGRJMOHO-VWLOTQADSA-N 473.470 5.754 0 50 JKAA O=C1C[C@H](c2cc3c(cc2Br)OCO3)c2cc(Br)c3ccccc3c2N1 9559789 QYYNGJBLJVVNJS-GFCCVEGCSA-N 475.136 5.568 0 50 JKAA Cc1cccc2cc(CN(C(=O)c3ccccc3C(F)(F)F)C3CC3)c(N3CCC(O)CC3)nc12 12040385 LKWXEYKOJFLYNZ-UHFFFAOYSA-N 483.534 5.328 0 50 JKAA COc1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)cc1C 12149208 JSHAWIFTLLBPKB-GDLZYMKVSA-N 483.656 5.527 0 50 JKAA COCCCN(Cc1cc2ccc(C)cc2nc1-c1cccc(Cl)c1)C(=O)Cc1ccsc1 12150687 QNBGLBQNECGKDQ-UHFFFAOYSA-N 479.045 6.533 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2)cc1 12194066 NTZGJENPMRLERW-FYYLOGMGSA-N 459.760 6.898 0 50 JKAA Clc1ccc(-c2nnc(Nc3ccccc3)s/c2=N\c2c(Cl)cc(Cl)cc2Cl)cc1 12524164 OUBWIJRDPBSBNB-OOAXWGSJSA-N 494.234 7.795 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)CC2CCCC2)nc1CNC(=O)c1cccc(F)c1F 14878808 XVQNCIDICJNGMK-UHFFFAOYSA-N 453.489 5.377 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1ccc(OCc2ccccc2)cc1 16248399 NMONHIPVQJTWAH-UHFFFAOYSA-N 486.593 5.337 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc(OC)c3)nc21 20602892 FWMNMMUJZKHGLW-UHFFFAOYSA-N 455.486 5.455 0 50 JKAA CNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1 22066467 VFSUUTYAEQOIMW-UHFFFAOYSA-N 490.072 6.790 0 50 JKAA in-vitro Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12 39300628 KKVYYGGCHJGEFJ-UHFFFAOYSA-N 478.947 6.412 0 50 JKAA in-vitro CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5ccco5)CC4)cc3n2)cc1 54975060 YJOANFNSRSCXJC-UHFFFAOYSA-N 497.521 5.090 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)cc2)cc1 101322529 XXNIEIPUPLVDFF-KBFVSZBXSA-N 464.521 5.351 0 50 JKAA COc1cccc2cc([C@@H]3CC(c4cccc(Cl)c4)=NN3C(=O)c3ccco3)c(Cl)nc12 170614154 SBBCDPYPOQJFOV-IBGZPJMESA-N 466.324 6.135 0 50 JKAA CCCC[Sn](CCCC)(CCCC)CN(CCN)C(=O)OC(C)(C)C 230833315 LGYNPAYNCSWDHV-UHFFFAOYSA-N 463.295 5.571 0 50 JKAA CCOC(=O)CN1[C@H](c2ccc(OC)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 239439195 ZOGZCKNWOUKEMZ-JWQCQUIFSA-N 481.390 5.537 0 50 JKAA CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@H]32)C1 1772491718 YMEBDYSQHZKCMW-MREMLXBCSA-N 484.721 7.065 0 50 JKAA COc1ccccc1-c1nnc(NC(=O)c2cc(-c3ccc(C)cc3)nc3c2cnn3C(C)C)s1 1776003825 AYOYMPYSGXWBHY-UHFFFAOYSA-N 484.585 5.767 0 50 JKAA CC[C@@H](Oc1ccccc1F)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 1857799515 HSASDNXSCHIHOV-HSZRJFAPSA-N 493.966 5.814 0 50 JKAA COc1cccc(C2(Cn3c(-c4ccco4)nnc3N(C)Cc3cc(Cl)ccc3OC)CC2)c1 1875347470 VDYYDZAXZMCLJX-UHFFFAOYSA-N 478.980 5.577 0 50 JKAA OC1CCN(c2ccc(-c3nc([C@H]4CCCCO4)n(Cc4cc(Cl)ccc4Cl)n3)cc2)CC1 1875348573 VUSSVLAGELFVCC-HSZRJFAPSA-N 487.431 5.503 0 50 JKAA C[C@H]1CN(C(=O)c2csc(-c3cc4ccccc4o3)n2)CCc2cc(Br)c(O)cc21 1875352557 LGRMYWTXHFPKHA-ZDUSSCGKSA-N 483.387 5.826 0 50 JKAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1sc2ccccc2c1Cl 648819 XYRIATIHLAETKO-UHFFFAOYSA-N 464.805 6.975 0 50 JKAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1 674244 VPPHFPYVZLMFKH-UHFFFAOYSA-N 486.593 5.657 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(F)(F)F)cc(OCC)c1OCC 678923 FMBFVUUAGSVVTR-UHFFFAOYSA-N 490.931 5.682 0 50 JKAA Cc1ccccc1NC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(=O)OC(C)C)c1C 680049 WVLSSLUJUAMFMK-UHFFFAOYSA-N 480.542 5.163 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)sc2c1CCCC2 1013666 WBLWOAMJAGHTGN-UHFFFAOYSA-N 460.559 5.074 0 50 JKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12 1019113 ZKUCQONRNUNLDG-UHFFFAOYSA-N 450.517 6.155 0 50 JKAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1 1077884 APGODPGNJCDPFZ-UHFFFAOYSA-N 465.358 5.079 0 50 JKAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)c(Br)c3)cc2)no1 1130227 SWPMRKIHQAAZTB-UHFFFAOYSA-N 492.395 5.096 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccccc4F)c3)n2C)cc1 1181149 IWTWBTIVLQFVAW-UHFFFAOYSA-N 489.576 5.167 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1N[C@H](NC(=O)c1ccco1)C(=O)c1ccc(C)cc1 1185292 GAMGBYHYXMVMEJ-DEOSSOPVSA-N 488.565 5.544 0 50 JKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccccc1Br 1863702 MNWFWKCTTOYGRB-UHFFFAOYSA-N 452.805 5.220 0 50 JKAA Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c1 2263252 WLYKDMXWLHUAEU-UHFFFAOYSA-N 494.414 5.496 0 50 JKAA O=c1c2cnn(-c3ccccc3)c2nc(-c2ccccc2F)n1-c1ccc(Br)cc1 2452258 AENVNGDHIIEYHT-UHFFFAOYSA-N 461.294 5.140 0 50 JKAA Cc1cc(-c2csc3ncnc(N4CCN(c5ccc(Cl)c(Cl)c5)CC4)c23)cc(C)c1C 2679226 CNJSQYNKCKNMDA-UHFFFAOYSA-N 483.468 6.917 0 50 JKAA O=C(CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 2755434 SBBXAHJFYLJUGJ-UHFFFAOYSA-N 487.227 6.779 0 50 JKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2F)ccc1C 2886840 NRSYQHZXPMJSSA-UHFFFAOYSA-N 477.355 5.258 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc(Nc4cc(Cl)cc(Cl)c4)n3)cc2)cc1 2898379 XLLJLXRJIGXDBG-UHFFFAOYSA-N 490.437 6.970 0 50 JKAA COC(=O)[C@@](NC(=O)Nc1ccc(OC(F)(F)F)cc1)(Nc1cccc(C)c1Cl)C(F)(F)F 3619698 GXTXXLGHRWRHOC-KRWDZBQOSA-N 499.795 5.212 0 50 JKAA C[C@@H]1CCCCN1C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 8433102 AUGOZRUTLROAQS-GOSISDBHSA-N 475.639 5.607 0 50 JKAA COc1ccc([C@@H]2[C@H](C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C2CCCCC2)cc1 9776115 JENKZPZRFLLTTE-KAYWLYCHSA-N 469.585 5.651 0 50 JKAA O=C(c1ccccc1C(F)(F)F)N(Cc1ccc(OC[C@H]2CCCO2)cc1)Cc1cccnc1 11965289 ALCOJJJXSRLNFF-JOCHJYFZSA-N 470.491 5.501 0 50 JKAA COc1ccc(OC)c(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1 12037602 SXBIDSNZTIRJRA-VWLOTQADSA-N 497.035 5.546 0 50 JKAA COc1cccc(Cn2c(=O)c(CN(C)[C@@H](C)c3cc(-c4ccccc4)[nH]n3)cc3ccc(F)cc32)c1 12151084 DZAFXIGXRYZSFC-FQEVSTJZSA-N 496.586 5.781 0 50 JKAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3c3cccnc3)ccc2c1NC(=O)C1CCCCC1 12217592 WUFFFPATUQDBOI-JOCHJYFZSA-N 492.645 5.724 0 50 JKAA CCOC(=O)C1=C(NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)S[C@@H]2CCCC[C@H]12 12412806 ILYAGLMZYSYEHA-AZUAARDMSA-N 485.005 5.402 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12455057 NNNMOVPYHVDTJA-LECGRMGRSA-N 458.627 5.383 0 50 JKAA O=C(Nc1cnn(-c2ccc(C(=O)N[C@@H](c3ccncc3)c3ccc(Cl)cc3)cc2)c1)c1ccoc1 14880996 FRZNYXLZUOTVGA-RUZDIDTESA-N 497.942 5.285 0 50 JKAA COc1ccc2cc(CN(C(=O)c3ccoc3)C3CC3)c(N(C)Cc3csc(C)n3)nc2c1 14992213 ZNFLLTNHGRGUJH-UHFFFAOYSA-N 462.575 5.043 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1 25577633 NDBVXOCSBHDYIO-URXFXBBRSA-N 497.776 5.864 0 50 JKAA CC(=O)n1cc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)c2ccccc21 25578131 VIYRZWNYJGMYES-AOYPEHQESA-N 476.363 6.851 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc(OCC)c1OCC 39379007 JETGVWKHGCHHEY-UHFFFAOYSA-N 460.530 6.252 0 50 JKAA Cc1ccc(Oc2ccc(Nc3ncnc4ccc(/C=C/CNC(=O)OC(C)(C)C)cc34)cc2C)cn1 44124360 NRKSFFMLTYAZMJ-VOTSOKGWSA-N 497.599 6.715 0 50 JKAA CC(=O)Nc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 64024168 JWMOPOOMTMJULO-UHFFFAOYSA-N 493.036 5.198 0 50 JKAA COc1ccc([C@@H]2[C@@H](C(=O)N[C@H](CC(C)C)c3nc4ccccc4[nH]3)c3ccccc3C(=O)N2C)cc1 252537437 LEDAUFLAVSJKKL-KWXIBIRDSA-N 496.611 5.386 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 257348168 BXBNGJWUBFCBEZ-DDRZGBROSA-N 456.711 7.096 0 50 JKAA O=C1O[C@H](c2nc(C(F)F)nn2-c2ccc(Cl)c(Cl)c2)Cc2ccc(Br)cc21 1875349066 LORHMTAOAXAIKP-AWEZNQCLSA-N 489.103 5.728 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865914 VNVHFKMDPUOJAN-DZGCQCFKSA-N 454.905 5.231 0 50 JKAA COc1cc(NC(=S)NC(=O)c2ccccc2C)ccc1NC(=O)c1ccccc1Cl 1064963 BMXMFQFFBGCOJU-UHFFFAOYSA-N 453.951 5.036 0 50 JKAA COc1ccccc1CCNC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1073598 YDUGUCMWXUKPFU-UHFFFAOYSA-N 462.347 5.040 0 50 JKAA CCc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 1125324 IJGCWZJMDMKWDO-UHFFFAOYSA-N 461.612 5.229 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12 1166689 YXMBOJIQKFQXLY-VUUXHMSQSA-N 495.884 5.499 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)COc3ccccc3)sc3c2CC[C@@H](C)C3)cc1 1216754 RVOGVOVPOUUUEL-MRXNPFEDSA-N 450.560 5.151 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccc(Br)cc1 2356325 YFUZWGPRBKZYCU-UHFFFAOYSA-N 485.790 5.777 0 50 JKAA COc1ccc(-c2csc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)n2)cc1 2419116 BSIRESHGTKDVQI-UHFFFAOYSA-N 454.507 5.844 0 50 JKAA CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 2446355 OFTXARAQFLLPNR-UHFFFAOYSA-N 479.005 5.890 0 50 JKAA COc1ccc(/C=C/[C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc1 2823009 NVJFGCAQCQSAMN-MEWQITQSSA-N 472.545 5.822 0 50 JKAA O=C(CSc1ccc(Cl)cc1)Nc1nnc(CSCc2ccc(Cl)cc2)s1 2844413 QFRNWUMEJUYDAU-UHFFFAOYSA-N 456.445 6.009 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(F)cc3)o1)Nc1ccc(Br)cc1-2 2977382 RLCPTBUXJAVJOZ-IBGZPJMESA-N 485.338 5.925 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1C 2978225 QIJUQXLDYHMYDD-QHCPKHFHSA-N 476.989 6.304 0 50 JKAA CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 3782183 IEKOTSCYBBDIJC-LJQANCHMSA-N 459.414 5.166 0 50 JKAA biogenic,world CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 6601510 HYUSSMRNVKEDBR-LADGPHEKSA-N 467.338 6.229 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccc(OCc2ccccc2)c1 9246775 YINRBBIFLFJTOK-UHFFFAOYSA-N 491.591 5.480 0 50 JKAA Cc1ccc(C)c([C@@H]2C[C@@H](c3cccc(Cl)c3)Nc3c(C(=O)O)cc(Br)cc32)c1 12447159 XMXROKNHORCLNN-UGKGYDQZSA-N 470.794 7.106 0 50 JKAA Cc1ccc(OCc2ccc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)cc2)cc1C 13958171 NRFDDWRMBKSPNB-UHFFFAOYSA-N 472.654 7.059 0 50 JKAA O=c1[nH]c2ccccc2cc1CN1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 14991109 UNUPWZHSJWZDIG-UHFFFAOYSA-N 473.580 5.427 0 50 JKAA COc1cccc(C[C@@H](C2CCN([C@H]3CCc4ccccc4C3)CC2)N(C)C(=O)c2ccco2)c1 15000047 UVFDRRJQBBWETJ-XCZPVHLTSA-N 472.629 5.241 0 50 JKAA O=C(NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1-n1cccn1 15068417 XYEZDKYVVMXDIX-UHFFFAOYSA-N 490.608 5.195 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 38143792 OXVUXGFZHDKYLS-QUFHAEKXSA-N 488.709 5.175 0 50 JKAA endogenous,in-man COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc4c(c3)OCO4)n2)c(O)c1 39959738 KCOBFZVWMFVSSY-LJQANCHMSA-N 477.567 5.670 0 50 JKAA Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1 95554251 LIGGMBSSOOVGAE-UHFFFAOYSA-N 465.582 5.078 0 50 JKAA CC(C)(C)OC(=O)n1nc(I)c2cc(O[Si](C)(C)C(C)(C)C)ccc21 206086888 YHJCUQDRHUGBER-UHFFFAOYSA-N 474.415 5.808 0 50 JKAA CC(=O)O[C@H]1C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CCC12OCCO2 257347372 GFUNUEKYZAURLO-IZYDAYBDSA-N 486.737 7.313 0 50 JKAA C[C@@H](NC(=O)c1cc(COc2ccc(Cl)cc2Cl)on1)c1ccc(C(F)(F)F)cc1F 1875329589 DWXCJZQYWBTDHH-SNVBAGLBSA-N 477.241 6.209 0 50 JKAA O=C(NS(=O)(=O)CC1CCCCC1)c1ccccc1OCc1ccc(Cl)cc1Cl 1875343726 SHUXIEWJDBJUJG-UHFFFAOYSA-N 456.391 5.212 0 50 JKAA FC(F)(F)c1ccc(Sc2nc(Sc3ccccn3)nc(Sc3ccccn3)n2)nc1 1875391277 IVWXZDHVVLZSLU-UHFFFAOYSA-N 476.534 5.529 0 50 JKAA C[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1C(F)(F)F)c1ccc(-c2ccccc2Cl)cc1 2325877316 OMXZZQCPXQYAGJ-QKKBWIMNSA-N 461.867 6.071 0 50 JKAA COc1ccc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)c(C)s2)cc1Br 654891 UNLXWTVKKXAJFF-UHFFFAOYSA-N 463.353 5.159 0 50 JKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 1075613 KWPNRGKTKOKMAN-UHFFFAOYSA-N 465.431 6.173 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 1142407 OBSHQXYUVIUZFM-UHFFFAOYSA-N 491.638 5.374 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2cc(C)cc(C)c2)cc1 1171439 DZJSPDSGDGNQED-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CSCc2c(F)cccc2Cl)cc1 2874458 YZRHBBZVKUGTEF-UHFFFAOYSA-N 493.025 5.769 0 50 JKAA CSc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 3612362 PGUNYYPQLQGACP-OAQYLSRUSA-N 467.468 6.284 0 50 JKAA CN(Cc1ccc(Cl)cc1)C(=O)NCCCCCCNC(=O)N(C)Cc1ccc(Cl)cc1 5330041 XYOOOJZXUMNZJN-UHFFFAOYSA-N 479.452 5.537 0 50 JKAA CCn1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c(C)n1 12244027 XLMNYBDCUWQGBV-VWLOTQADSA-N 468.642 5.008 0 50 JKAA Cc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2nc3ccccc3n2Cc2ccccc2F)n1 12582107 NMSAVJFFTANGBZ-UHFFFAOYSA-N 459.912 5.624 0 50 JKAA COc1cccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4cccc(-c5cccc(F)c5)c4)CC[C@@H]32)c1 14883840 GTSWTQKFCSOZGV-NAKRPHOHSA-N 486.587 5.197 0 50 JKAA Fc1ccc(CSc2nnc(C3CCN(Cc4ccsc4)CC3)n2C[C@H]2CCCO2)cc1 14984685 PUFXDYREAVZXEG-JOCHJYFZSA-N 472.655 5.330 0 50 JKAA O=C(C(c1ccccc1)c1ccccc1)N1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1 14996495 QVRAMFJBACESDR-VWLOTQADSA-N 466.585 5.278 0 50 JKAA O=C(CCc1ccccc1)Nc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 17988072 GWGXAOHOIBYVHJ-UDPYREPESA-N 498.582 5.655 0 50 JKAA O=C(c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)nc1)N1CCC(Cc2ccccc2)CC1 20521962 ZMAFPTOGDKFTAJ-UHFFFAOYSA-N 481.640 5.271 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25577494 NOZHEUIUIKOVST-VPUSJEBWSA-N 485.381 6.853 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@]3(C)CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)[C@@H](O)C[C@]43C)[C@H]2C1 85801771 VZRKWGPIZJDNHC-CDVXFRSWSA-N 488.665 5.023 0 50 JKAA biogenic CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(-c4ccccc4)c4ccccc4n3)C2=O)cc1 100351599 PYHCKEFKJQBTBH-JOCHJYFZSA-N 455.539 5.120 0 50 JKAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3F)[C@H]2C(=O)N1c1cccc(-c2ccccc2)c1 230043899 CMEDXUQINCEJCE-KWXIBIRDSA-N 464.496 5.544 0 50 JKAA Cc1[nH]c2ccccc2c1C1CCN(C(=O)c2cccc(-c3cnc4nc(O)n(C)c4c3)c2)CC1 475229637 GCPBHQQDOWVRNT-UHFFFAOYSA-N 465.557 5.150 0 50 JKAA CC1(C)CC[C@@]2(C(=O)O)CCC3=C(CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)[C@@H](O)C[C@@]34C)[C@@H]2C1 1775937540 VZRKWGPIZJDNHC-ZLBVQBNPSA-N 488.665 5.023 0 50 JKAA CC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 1848443793 NMSBQRSQYHTTIB-ZSCUSRLPSA-N 457.699 5.626 0 50 JKAA O=C(N[C@H](c1ccccc1)c1cc(Cl)cc(Cl)c1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 1875346393 CJQRTCRZIBSELD-CJFMBICVSA-N 485.386 5.429 0 50 JKAA O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCCN1C(=O)C[C@@H](Cc1ccccc1)c1ccccc1 1875347422 UBYHGHLPWBLCQW-GJZUVCINSA-N 495.450 6.730 0 50 JKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@H]3c2ccc(C)cc2)cc1 634007 WFNXXZHOFNWERT-RPBOFIJWSA-N 456.933 5.461 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)cc1 1008130 ALHLCLJZASGCEK-MOSHPQCFSA-N 451.935 5.114 0 50 JKAA CC(=O)c1ccc(NC(=O)CSc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1 1123407 HZUJUXMXLSTUEQ-UHFFFAOYSA-N 478.599 5.024 0 50 JKAA O=C(CCC(=O)OCc1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1Cl 1135942 LEXJRGACZAGZBS-UHFFFAOYSA-N 464.665 5.583 0 50 JKAA CC(C)(C)C(=O)COC(=O)c1cccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c1 1167905 FZXBBHSUCOPDRD-UHFFFAOYSA-N 491.927 5.705 0 50 JKAA Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(OC(=O)c2ccc(-c3ccccc3)cc2)c1 2053412 VZKCBMWEBZVQFZ-UHFFFAOYSA-N 483.567 7.801 0 50 JKAA CCN(C(=S)NC(=O)c1cc(-c2cccc(OC(C)C)c2)nc2ccccc12)c1ccccc1 2108627 UBYRBNORTHQXHK-UHFFFAOYSA-N 469.610 6.230 0 50 JKAA O=c1c2cnn(-c3ccccc3)c2nc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1 2452259 LLWGEJHKYINBQU-UHFFFAOYSA-N 477.749 5.654 0 50 JKAA CC(C)CN1C(=O)/C(=C/c2cccs2)N=C1SCC(=O)Nc1ccc(Cl)cc1Cl 2785036 JNUBZFSGUTUBPB-MFOYZWKCSA-N 468.431 5.622 0 50 JKAA CCN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(COc4ccc(Cl)c(Cl)c4)o2)N3)C1 2785305 QCVIRPUYBZGICY-FQEVSTJZSA-N 478.401 5.459 0 50 JKAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1 2868197 HBSJPJNXYOHKEZ-UHFFFAOYSA-N 484.573 5.557 0 50 JKAA COc1ccccc1-n1c(SCc2cccc(Br)c2)nc2ccccc2c1=O 2871221 GTGSCTJPHLSKPL-UHFFFAOYSA-N 453.361 5.449 0 50 JKAA Cc1ccc(SCc2nc(-c3ccc(C(=O)NC[C@@H](C)c4ccccc4)cc3)oc2C)cc1 8592504 KREIVIXFEXXSBL-HXUWFJFHSA-N 456.611 6.784 0 50 JKAA aggregator CCCCNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 8680307 ONNWVRUQBZWNCX-IZZNHLLZSA-N 458.558 5.105 0 50 JKAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OCC)c(Cl)c3)n2)cc1Cl 9186277 RDNSKEVKTRKSFQ-UHFFFAOYSA-N 474.344 5.690 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)CC2=CCCCC2)CC1 12125737 LFRDKIJVLUMABV-XMMPIXPASA-N 450.648 5.561 0 50 JKAA CC(=O)Nc1ccc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@@H]2CCCO2)cc1 12181486 WOFVVTYECMMLOM-SANMLTNESA-N 478.614 5.149 0 50 JKAA COc1ccc(-c2nc3cc(C)ccc3cc2CN(C(=O)c2cncs2)C2CC2)cc1OC 12190220 NPOMEXLAWNERJC-UHFFFAOYSA-N 459.571 5.489 0 50 JKAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C(F)=C/c2ccccc2)CC1 12278634 VIKVEOIHFICZCB-ZKKRPBSMSA-N 471.576 5.014 0 50 JKAA O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 12359072 QCPFFGGFHNZBEP-UHFFFAOYSA-N 470.091 6.279 0 50 JKAA in-vitro O=C(Nc1ccc2ccccc2c1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccco1 13370276 KMNOUAFHNURWTR-KGENOOAVSA-N 461.315 5.605 0 50 JKAA COc1ccc(-c2nn(-c3nc(-c4ccccc4)c(C)s3)c(-c3ccc(OC)cc3)c2C)cc1 13960748 XCXMWCQJRWXQSI-UHFFFAOYSA-N 467.594 6.964 0 50 JKAA CCOc1cc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)ccc1OC 14987048 ZLNDCNIEPQDNGR-QHCPKHFHSA-N 496.677 5.097 0 50 JKAA COc1ccc(C(=O)N(Cc2cccc(OCc3ccc4c(c3)OCO4)c2)C2CCCC2)cc1 15071046 ASPMHKMTMQPTIG-UHFFFAOYSA-N 459.542 5.588 0 50 JKAA Cc1cccc(N[C@H]([C@@H](Nc2cccc(C)c2)n2nnc3ccccc32)n2nnc3ccccc32)c1 15771266 FDLQSOPQWQJNGW-NSOVKSMOSA-N 474.572 5.714 0 50 JKAA Cc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4cnn(Cc5ccccc5C)c4)c3N2)cc1 18195277 HJQWEGPDNVONRH-XZOQPEGZSA-N 476.531 5.360 0 50 JKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 25577912 CBGCLQALJOXUOP-FYYLOGMGSA-N 478.206 7.851 0 50 JKAA S=C(Nc1ccc(Br)cc1Cl)N1CCN(C/C=C/c2ccccc2)CC1 55053921 MFSLSDXTIIBLGX-QPJJXVBHSA-N 450.833 5.130 0 50 JKAA C[C@H](CCC(=O)NC[C@@H]1C[C@H]2C=C[C@H]1C2)[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 118918315 QEOLYXWMRHYDGQ-LKDIKFADSA-N 497.764 5.722 0 50 JKAA biogenic c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1 168452823 MHTPESFJWCJELK-UHFFFAOYSA-N 484.602 9.548 0 50 JKAA CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169619571 UUEFAIOTPFAUQT-DJUAPZDMSA-N 489.997 5.036 0 50 JKAA Cc1ccc(-c2noc(CSc3nc4sc(C)c(C)c4c(=O)n3-c3ccc(C)cc3)n2)cc1 220962015 KRJDFVBYCRXOAX-UHFFFAOYSA-N 474.611 6.023 0 50 JKAA Cc1ccccc1[C@H]1[C@@H]2C(Cl)(Cl)[C@]2(c2ccccc2)O[C@]2(c3ccccc3)[C@@H]1C2(Cl)Cl 239433688 YHVRYBGHWQMKOI-GNADVCDUSA-N 490.257 7.507 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O 248331842 IAWGZKRQDHPFCZ-HVTUOCALSA-N 498.748 7.804 0 50 JKAA biogenic,in-vitro Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c2ccccc21 263584766 AILNOABRRCJGAF-SANMLTNESA-N 498.627 5.411 0 50 JKAA biogenic CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@H]3C1)[C@@H]1O[C@@H]1[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@]14C 263615141 ATQBPBZOVWXRTA-NQXONTJOSA-N 468.678 6.104 0 50 JKAA COc1ccc(-c2csc(NC(=O)[C@@H](Sc3nnc(C)s3)c3ccccc3)n2)cc1 334163465 TVIXXJTVXPDPRP-SFHVURJKSA-N 454.602 5.451 0 50 JKAA C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCN(C(=O)OC(C)(C)C)CC1 685948948 HKPHJXQFUXUVQI-SFHVURJKSA-N 494.588 5.110 0 50 JKAA Cc1cccc(Oc2coc3cc(OCC(=O)Nc4ccccc4C(F)(F)F)ccc3c2=O)c1 646736 WWXCZNKGZVVDEU-UHFFFAOYSA-N 469.415 5.930 0 50 JKAA O=C(CSc1nnc(-c2cccs2)n1CCc1ccccc1)Nc1ccc(Cl)c(Cl)c1 651625 TVBTVVIIPLMRPI-UHFFFAOYSA-N 489.453 6.287 0 50 JKAA COc1cc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)ccc1OCC(=O)Nc1ccccc1 684312 QBCLIQMOWINQSR-QFIPXVFZSA-N 452.510 5.340 0 50 JKAA O=C(Nc1c(C(=O)N2CCC(Cc3ccccc3)CC2)cnn1-c1ccccc1)c1ccccc1F 751916 YDPQGSYECNPGFA-UHFFFAOYSA-N 482.559 5.359 0 50 JKAA O=C1CCCc2oc3c(Cl)cc(NS(=O)(=O)c4ccc(Br)cc4)cc3c21 944080 VGOXABAJHRPIMD-UHFFFAOYSA-N 454.729 5.169 0 50 JKAA O=C1c2ccccc2CC[C@@H]1[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 1069937 LWPADFJPLJHZNJ-DFBJGRDBSA-N 452.337 5.173 0 50 JKAA O=C(Nc1ccc2ccccc2c1)/C(=C/c1ccco1)NC(=O)c1ccc(Br)o1 1154623 QSYFSSIAJCUXRV-AQTBWJFISA-N 451.276 5.198 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O 1188796 JRLWZYADRZFGCP-UHFFFAOYSA-N 471.310 5.655 0 50 JKAA CCOc1cc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc(OCC)c1OCC 1212373 YHQGOZMEDKVKGL-UHFFFAOYSA-N 482.964 6.041 0 50 JKAA Cc1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(Br)c1 2108657 MSAGPFHOUHRABN-UHFFFAOYSA-N 476.399 6.100 0 50 JKAA Cc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccc(Cl)cc2)cc1 2263298 HLAYLJOVVBXCGV-UHFFFAOYSA-N 460.817 7.495 0 50 JKAA O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)N1CCN(c2ccccc2)CC1 2490008 AUPFDHLAVYZHJL-UHFFFAOYSA-N 491.926 5.092 0 50 JKAA CCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12 2577098 ZDEVKCCEMLUUKS-UHFFFAOYSA-N 463.169 6.384 0 50 JKAA O=C(CSC1=N/C(=C/c2cccs2)C(=O)N1C1CCCCC1)Nc1ccc(Cl)cc1Cl 2785480 NEFYVQQWNJEZSN-XDHOZWIPSA-N 494.469 6.299 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2)cc1 2875187 VKTRAQGKWJKMIV-UHFFFAOYSA-N 488.318 6.209 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1 9849798 CLGDBDFOFDJLLC-UHFFFAOYSA-N 489.641 6.152 0 50 JKAA COC[C@@H](C)Oc1cccc(CN(Cc2ccncc2)S(=O)(=O)c2cccc3ccccc23)c1 11913332 KYBHEWXSGRUNLF-OAQYLSRUSA-N 476.598 5.040 0 50 JKAA COC[C@@H](C)NCc1cc2ccc(SC)cc2nc1OCc1cc2c(cc1Cl)OCO2 11967434 JJXYGFVBBOQSAQ-CQSZACIVSA-N 460.983 5.042 0 50 JKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc3nccnc23)CC1 12217188 YMBVZSHSZICROJ-AREMUKBSSA-N 488.632 5.426 0 50 JKAA O=C(CCOc1ccccc1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 12279693 ORDIFLPIKHQUGJ-XMMPIXPASA-N 464.569 5.381 0 50 JKAA COc1ccc(CN(C2CCCC2)S(=O)(=O)c2cc(Cl)ccc2OC)cc1OC(C)C 12471091 DNPYYDIUXGWFIH-UHFFFAOYSA-N 468.015 5.278 0 50 JKAA Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)[C@@H](C1CCCC1)C2 13978659 KMKBEESNZAPKMP-AREMUKBSSA-N 454.566 6.793 0 50 JKAA in-vitro COc1cccc(-c2nc3cc(OC)c(OC)cc3cc2CN(C[C@H]2CCCO2)C(=O)C(C)C)c1 14991105 UPVVHFMDZJBOPP-HSZRJFAPSA-N 478.589 5.091 0 50 JKAA CSc1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)NC23CC4CC(CC(C4)C2)C3)c1 16248723 AZISGHFXCBFBCZ-UHFFFAOYSA-N 455.023 6.013 0 50 JKAA CCc1c(C)sc2[nH]c(=S)n(-c3c(C)nn(Cc4c(F)cccc4Cl)c3C)c(=O)c12 20191585 DGFICDYTDLJSRL-UHFFFAOYSA-N 463.003 5.635 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c3cccc(Cl)c3n2)cc1 20212799 FXDOJTLVIMAZOU-UHFFFAOYSA-N 473.960 5.309 0 50 JKAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3ccc(Br)cc3)cc(C(F)F)c12 20603474 PCTJGBIIKURQQS-UHFFFAOYSA-N 452.324 5.936 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3cccc(C)n3)nnc2SCc2cccc(Cl)c2)c1 55119451 HZUPSZGFERFPAG-UHFFFAOYSA-N 480.037 5.557 0 50 JKAA CO[C@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)C1=O 95495838 VRMGHTPUUVWQSN-RLLQIKCJSA-N 480.171 5.343 0 50 JKAA in-vitro Cc1ccc(Oc2ccc(NC(=O)C3CCC(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)CC3)cc2)cc1 100619304 QNGZCVKHJVJROG-QQSDWPQHSA-N 470.569 5.092 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239305902 GEGJQTMGEAKWLA-OGUPRHQYSA-N 476.532 5.289 0 50 JKAA COc1cccc(C2=NN3[C@H](c4cc(Br)ccc4OC)Oc4ccccc4[C@H]3C2)c1 248262999 XKLIIJZHPGUDQY-QPPBQGQZSA-N 465.347 5.709 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC=C(Cc5ccccc5)C[C@]4(C)[C@H]3CC[C@@]12C 257350557 YLFXVZMWSUYSKE-PTWLKWTNSA-N 460.790 9.887 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3cccc(Oc4ncccn4)c3)C2=C1O 888089138 KZDKPHGBXIQRJT-VWLOTQADSA-N 493.567 5.729 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)NCCc2ccccc2)cc1 1775975336 HLPJQEAUUHWAOR-WDYNHAJCSA-N 493.651 6.427 0 50 JKAA O=C(c1ccc(CCC(F)(F)F)cc1)N1CC[C@@H](c2cn(C[C@@H]3CCC=CCCC3)nn2)C12CC2 1875337909 IXLXLGWQRPDXPI-GGAORHGYSA-N 486.582 6.072 0 50 JKAA O=S(=O)(CC12CCC(CC1)CC2)N[C@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)c1 1875343887 XQGWUIFGYSZRJA-VUQFPLBCSA-N 455.517 5.824 0 50 JKAA CO[C@H](c1nc([C@@H]2CCCn3cc(C(F)(F)F)nc32)n(-c2cc(F)cc(Cl)c2)n1)C1CC1 1875348596 WIDGQHMYCMXLSS-WBVHZDCISA-N 469.870 5.298 0 50 JKAA C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)CC(Cc1ccccc1)Cc1ccccc1 1875352599 MTCYPXKZQYVEEG-RUZDIDTESA-N 487.647 7.037 0 50 JKAA O=C(N[C@H](CC(F)F)c1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861453 QEOGIWDFHWCHTE-RUZDIDTESA-N 483.522 5.668 0 50 JKAA COc1ccc([C@H]2[C@@H](C(=O)NCc3ccc(OC(F)F)cc3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873952 ZZZGPVQQLMMEBQ-AHWVRZQESA-N 494.538 5.406 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(C)c(Cl)c3)o1)N(C(C)=O)c1ccccc1-2 683366 DIBHXZIYPQPWQY-QHCPKHFHSA-N 478.961 5.926 0 50 JKAA O=C(CSc1nc(-c2ccccc2)c2ccccc2n1)N1c2ccccc2CCc2ccccc21 1819990 MIAAXFMNLZIAIN-UHFFFAOYSA-N 473.601 6.852 0 50 JKAA CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 1907663 LXLQOSVRHSCFLC-ZHRRBRCNSA-N 467.518 5.430 0 50 JKAA biogenic CCOC(=O)c1c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc2c1CCC2 2093148 HOUZESBWTUEORX-UHFFFAOYSA-N 465.358 5.936 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3)nc2c1 2814330 XBROXUQZXGKNIM-UHFFFAOYSA-N 470.381 6.545 0 50 JKAA CCn1c(CCCc2ccc(OC)c(C)c2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 2850817 OCFQVGLSYQEEBZ-UHFFFAOYSA-N 477.005 5.314 0 50 JKAA CC(C)c1ccccc1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1 2869564 VOZZZBAVCCTZSE-DEOSSOPVSA-N 469.006 5.218 0 50 JKAA O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1cccs1 2881405 CVWQNHMNKPSAJD-UHFFFAOYSA-N 464.424 6.458 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1sccc1C)Nc1ccc(Br)cc1-2 2977451 QUMYKFNGEPMJOL-SFHVURJKSA-N 463.426 6.066 0 50 JKAA O=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CCN(Cc1c[nH]nc1-c1ccc(F)cc1)CC2 11841860 NMLKHYRATKCYRU-JOCHJYFZSA-N 486.513 5.153 0 50 JKAA C[C@H](NCc1cc2cc3c(cc2n(Cc2cccc(C(F)(F)F)c2)c1=O)CCC3)c1ccco1 11971276 VKPHORKWRUGLPP-KRWDZBQOSA-N 466.503 6.001 0 50 JKAA FC(F)(F)c1cccc(-c2cncnc2C2CCN(Cc3cccn3-c3nccs3)CC2)c1 12026008 MVZWYGJEIHACGI-UHFFFAOYSA-N 469.536 5.789 0 50 JKAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N(C)Cc3ccc4nccnc4c3)c21 12027943 KWSYBNQSHWQIFG-UHFFFAOYSA-N 496.546 5.036 0 50 JKAA Cc1cccc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccsc3)CC2)c1C 12158137 ZZDZDXQKILFTKM-AREMUKBSSA-N 460.643 5.601 0 50 JKAA COc1ccccc1CN1CCC(c2nnc(SCC3CCCCC3)n2C[C@H]2CCCO2)CC1 12200700 XNTUQQLBTDLLKL-XMMPIXPASA-N 484.710 5.518 0 50 JKAA Cc1ccccc1-n1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1ccccc1Cl 12242748 KKYOVDDNQFHTFR-UHFFFAOYSA-N 492.988 5.180 0 50 JKAA O=c1c2c3c(sc2ncn1Cc1cccc(C(F)(F)F)c1)C[C@H](NC1CCCCC1)CC3 12244040 FYODYYFWDWJJBA-GOSISDBHSA-N 461.553 5.305 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)c(C)c1 13205006 DEFZJJWXQCZXKJ-ONUIUJJFSA-N 492.604 5.407 0 50 JKAA COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl 96933116 WZDNKHCQIZRDKW-UHFFFAOYSA-N 475.850 6.856 0 50 JKAA COc1cc([C@@H]2CC(c3c(O)oc(C)cc3=O)=Nc3cc(C(F)(F)F)ccc3S2)ccc1O 198439443 PEEROYZTSRYTLJ-FQEVSTJZSA-N 477.460 5.745 0 50 JKAA O=C(COc1ncnc2ccccc12)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 253392187 RTFYXBXOTANZNP-KKBHLPFWSA-N 454.486 5.018 0 50 JKAA COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)c(OC)c1OC 263588418 UAVBOIUDNNHTOE-IBGZPJMESA-N 460.505 5.329 0 50 JKAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3cc(C)ccc3C)CC2=O)cc1 334161557 CEMHGHVTMAXTQM-LADGPHEKSA-N 499.611 5.012 0 50 JKAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C)cc3C)CC2=O)cc1 334163256 XYNUSRTXBZVBCJ-VWNXMTODSA-N 499.611 5.012 0 50 JKAA CCC(CC)(C(=O)N[C@H](C)CC1CCN(c2cc(C)nc(SC)n2)CC1)c1ccccc1 1875337822 GRUYXRLWUZRROU-LJQANCHMSA-N 454.684 5.376 0 50 JKAA CCOc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1 624776 CZBCQKBHNLSAAB-UHFFFAOYSA-N 498.029 6.332 0 50 JKAA COc1ccc(OC)c(NC(=O)Nc2cc(NC(=O)Nc3cc(OC)ccc3OC)c(C)nc2C)c1 645007 NTQDRZRIBMOVEY-UHFFFAOYSA-N 495.536 5.021 0 50 JKAA O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(C(=O)N2CCCCC2)cc1 902081 DLKXNPCFUREEPP-UHFFFAOYSA-N 490.507 5.112 0 50 JKAA CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 1121221 CVOXBNNNGHXJEU-UHFFFAOYSA-N 488.993 5.227 0 50 JKAA Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)o1 1130220 SCMZMSMFIVCHPZ-UHFFFAOYSA-N 482.787 5.412 0 50 JKAA COC(=O)c1ccc(Oc2coc3cc(OCC(=O)c4ccc(Cl)cc4)ccc3c2=O)cc1 1132846 KANVWNCXZPOSGW-UHFFFAOYSA-N 464.857 5.287 0 50 JKAA biogenic COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1198313 PJMISCQQOKTCCL-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1Cl 2052339 FXTXZUKLPZNGRQ-UHFFFAOYSA-N 488.421 6.406 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)c2csc3c2CC[C@H](C)C3)sc2c1CC[C@@H](c1ccccc1)C2 2105076 NZYBNHISLIRTBE-PKOBYXMFSA-N 493.694 7.024 0 50 JKAA CCOC(=O)c1cccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 2111184 NPPUMDKEUGQTLK-UHFFFAOYSA-N 455.539 5.205 0 50 JKAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1ccc(Cl)cc1 2250969 PFKFTMMGLLXYOR-DHIUTWEWSA-N 465.315 5.937 0 50 JKAA CC(C)(C)c1cc(Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc(C(C)(C)C)c1O 2274874 JIOGRDUTPGWRJG-UHFFFAOYSA-N 468.679 8.845 0 50 JKAA O=C(CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3)Nc1ccc(Cl)cc1 2372101 DIPQLQZTWLPJBD-UHFFFAOYSA-N 476.989 5.044 0 50 JKAA CCOC(=O)c1c(NC(=S)N(C)Cc2cn(CC)nc2C)sc(C)c1-c1ccccc1 2853526 LYHWJQRYHFZEGN-UHFFFAOYSA-N 456.637 5.254 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1 2982938 ULGUCUOROLWRBN-UHFFFAOYSA-N 477.414 5.626 0 50 JKAA COc1ccccc1OCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 2999791 QPYDBUJYPRDYRE-UHFFFAOYSA-N 478.639 5.896 0 50 JKAA Fc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1 8407198 RDLMTHXAPKJOLR-SANMLTNESA-N 481.621 8.033 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@@H](c1ccc(Br)cc1)O2 8426643 FTEWZNXBIBXQGM-FXAWDEMLSA-N 480.214 7.060 0 50 JKAA CCN(CC)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N[C@@H](C)c1cccs1 11881269 NZAAMRSRCIJTPM-SFHVURJKSA-N 466.603 5.242 0 50 JKAA Cc1c(C(=O)NC[C@H]2Cc3cc(-c4cnccn4)ccc3O2)c(-c2ccccc2)nn1-c1ccccc1 12079676 WLRNISMROAVFFG-RUZDIDTESA-N 487.563 5.038 0 50 JKAA Cc1cccc(-n2ccnc2CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)c1 12299721 YVLSZUGHKBWQRE-OAQYLSRUSA-N 451.014 5.143 0 50 JKAA CC(C)Oc1ccc(C(=O)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)cc1 12382766 GKMKUISVBURASC-UHFFFAOYSA-N 452.308 5.692 0 50 JKAA C[C@H](O)c1cccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)c1 12383750 VBVSMZMCPRYGGR-OEPMTFCVSA-N 464.875 5.502 0 50 JKAA CCOC(=O)C1(c2ccccc2)CCN(C(=O)c2c(C)n(-c3ccccc3)c3ccc(OC)cc23)CC1 12412370 JKIXFGDCZQALQH-UHFFFAOYSA-N 496.607 5.685 0 50 JKAA Cc1ccc([C@@H](C)CCN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)o1 12458979 OVXIHLPSSUMZOR-FQEVSTJZSA-N 450.583 5.023 0 50 JKAA O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)Nc1cccc(C(F)(F)F)c1 14135771 AIJCCOLYLJGDER-UHFFFAOYSA-N 452.432 5.561 0 50 JKAA CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1 15721701 GFULWLRDJMLHCD-XMMPIXPASA-N 491.653 6.468 0 50 JKAA in-vitro O=C(Nc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1Br 16285954 GPTBKBLRYPIFBN-UHFFFAOYSA-N 453.380 5.400 0 50 JKAA COc1ccc(-c2nc3ccccc3c(C(=O)N3CCN(Cc4cccc(OC)c4)CC3)c2C)cc1 16392162 NOLHRFBMENQCCB-UHFFFAOYSA-N 481.596 5.185 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)ccc1N1CCCCC1 16425452 OYWLPTIUXDDOHQ-LEWJYISDSA-N 498.023 5.721 0 50 JKAA Cc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1 17051546 HKNNPGWJKJDXCN-UHFFFAOYSA-N 476.911 6.108 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cc(Br)cs1 20214405 YTZJQNJQBKJTQX-UHFFFAOYSA-N 492.251 5.827 0 50 JKAA O=C(Nc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1)Nc1cccc(C(F)(F)F)c1 43191257 WWCDZCMBPLTGRG-UHFFFAOYSA-N 482.384 7.012 0 50 JKAA COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@]23c2ccccc2)cc1 239425647 UXUOYKZOFGFALT-FEVNIDIWSA-N 494.522 5.207 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1OC 239425967 VOBPYNJULQQCMY-RDPSFJRHSA-N 465.347 5.709 0 50 JKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)cc2)c1 248186419 HSVPYIJINDILLV-GMAHTHKFSA-N 453.311 5.839 0 50 JKAA COC(=O)[C@]1(O)C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]32)C1(C)C 257349297 NCUBJGUKZKTGRU-DCZLMKTASA-N 458.727 7.178 0 50 JKAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)ccc1O 409415560 POIVWQATPVOEMR-XMMPIXPASA-N 459.546 5.251 0 50 JKAA COc1ccc([C@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCCC2)cc1OC 1775975683 JZJRPVOGRPUNJT-VWLOTQADSA-N 485.584 5.469 0 50 JKAA CCOc1ccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2cccs2)cc1 998086 HQBSIYSNYFQIOH-LJQANCHMSA-N 476.339 5.523 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 1119177 DNLRIMCYXVZRKV-UHFFFAOYSA-N 480.630 5.271 0 50 JKAA COc1ccc(C(C)=O)cc1CSc1nnc(COc2ccccc2C)n1Cc1ccccc1 1124291 CMQWUTUARQXBNK-UHFFFAOYSA-N 473.598 5.717 0 50 JKAA COc1ccc(Cc2nc3c4c(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)oc4ncn3n2)cc1 1152881 QLMNLWLBLYYGDC-UHFFFAOYSA-N 492.535 5.821 0 50 JKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(c2cccc(C)c2C)C3=O)cc1 1201624 XJUBWRDDALPNGP-QGZVFWFLSA-N 456.542 5.635 0 50 JKAA Cc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccc(Cl)cc2)cc1 2214222 BZDUASKZHMMFBE-UHFFFAOYSA-N 470.823 6.951 0 50 JKAA Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1 2256862 IBRHTLLRVRHAGH-RPWUZVMVSA-N 471.358 5.562 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c(C)c1 2507019 RTMPWXGGBCDXIR-UHFFFAOYSA-N 494.418 5.439 0 50 JKAA COC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2cnc(-c3cccc4ccccc34)cc12 2529471 FGYFCBGTQMXSRM-UHFFFAOYSA-N 482.539 6.839 0 50 JKAA CC(C)c1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(-c4nnc(S)n4Cc4ccccc4)cc3N2)cc1 2791414 LDHJFHWIPUJWCE-CTNGQTDRSA-N 498.578 6.262 0 50 JKAA O=C(CSc1nnc(COc2ccc(Cl)c(Cl)c2)n1-c1ccccc1)c1ccc(F)cc1 2839874 BVNYEBUHVFBRFS-UHFFFAOYSA-N 488.371 6.267 0 50 JKAA Cc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c(C)cc1I 2850760 XZEIGNDIBCFSJL-LLVKDONJSA-N 464.130 5.621 0 50 JKAA O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1ccc(Cl)cc1Cl 2972447 PCPQPIYVMJNWPO-UHFFFAOYSA-N 473.184 6.749 0 50 JKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(OC)c(Br)c2)cc1 8441436 PFOWSJHGZXFGSF-UHFFFAOYSA-N 498.417 5.830 0 50 JKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Br)cc2)cc1 9035544 JCFYJVDTIWYNAV-UNMCSNQZSA-N 474.185 6.998 0 50 JKAA COC(=O)c1ccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)cc1 12218826 JGAXAFNASBZKRD-SANMLTNESA-N 494.632 5.269 0 50 JKAA COc1ccccc1C1=NN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)[C@](O)(C(F)(F)F)C1 13642968 CDIKKSYRHIKDIQ-GOSISDBHSA-N 488.413 5.098 0 50 JKAA CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccccc1C 14086858 CTLSWAWAOXTYSK-XMMPIXPASA-N 455.945 5.855 0 50 JKAA O=C(CSc1nc(O)cc(=O)n1-c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1Cl 15987957 DXNKOANFAUBMKH-UHFFFAOYSA-N 491.183 5.283 0 50 JKAA CCOc1ccc(C(O)(C(=O)NCCCCOc2ccc(C)cc2)c2ccc(OCC)cc2)cc1 16675995 HSNXVPFTYRUOTE-UHFFFAOYSA-N 477.601 5.004 0 50 JKAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(Br)o2)C(Cl)(Cl)Cl)c(C)c1 19800302 VUHSOGWWWWTUGA-CQSZACIVSA-N 499.645 5.072 0 50 JKAA CCn1cc(-c2cc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c3ccccc3n2)cn1 20614126 YJXQDINBCCGIFL-UHFFFAOYSA-N 483.641 6.295 0 50 JKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(OC)c(OC)cc2OC)cc1 25582503 AHBMFRSBHFCHNO-AJTFRIOCSA-N 460.530 5.353 0 50 JKAA O=C1/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc2N1Cc1ccccc1 32609521 UFXYQECFGBHXSE-NCELDCMTSA-N 455.517 5.473 0 50 JKAA CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccc(NC(C)=O)cc1 169807931 UBRZUYJGFBYTDE-UHFFFAOYSA-M 468.226 6.148 0 50 JKAA CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 231423663 MTXSZMQRZGNWAP-UHFFFAOYSA-N 471.450 5.201 0 50 JKAA COc1ccc(C2=NN3[C@H](c4c(F)cccc4Cl)Oc4ccc(Br)cc4[C@H]3C2)cc1 248248355 NNRCVRQUVYMTPV-OFNKIYASSA-N 487.756 6.493 0 50 JKAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1Cc1nc(-c2c(F)cccc2Cl)no1 252537625 LVQYWZOFTBTCHI-UHFFFAOYSA-N 467.913 5.415 0 50 JKAA CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 253504333 ZMZSWQGXOQDHQU-NZFCJIPRSA-N 469.710 6.188 0 50 JKAA biogenic CC(=O)O[C@@H]1C=C2CC[C@@H]3[C@@H]4CC[C@](OC(C)=O)([C@H](C)OC(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 1772492812 GPFQIFZERGQIHH-JTIKFAIBSA-N 460.611 5.134 0 50 JKAA C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccn4)nc4c(Cl)cccc34)c2C(N)=O)C1 1068371 DFLNUSAZLUJTRU-ZDUSSCGKSA-N 476.989 5.488 0 50 JKAA O=S(=O)(Nc1ccccc1Cl)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1137178 PSHGXVMRTUMDGH-UHFFFAOYSA-N 491.805 5.248 0 50 JKAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NC1CCCCC1 1137629 XVVWBROEFHDJQS-UHFFFAOYSA-N 474.932 5.003 0 50 JKAA CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3)o1)N(C(C)=O)c1ccccc1-2 1159374 IJHWKQYNXDPUJL-HSZRJFAPSA-N 478.961 6.008 0 50 JKAA O=C(NCc1ccc2c(c1)OCO2)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 1161647 QZWQQNANDXPNJV-UHFFFAOYSA-N 471.563 5.746 0 50 JKAA COc1ccc(C(=O)Nc2cccc(Oc3ccc4c(c3)C(=O)N(c3ccc(OC)cc3)C4=O)c2)cc1 1207615 OSYGYAREEIKBOJ-UHFFFAOYSA-N 494.503 5.549 0 50 JKAA COc1cc(C(=O)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2Cl)cc(OC)c1OC 1216757 XULZAOOHGOLECZ-UHFFFAOYSA-N 466.921 6.043 0 50 JKAA COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1Br 1219987 DDXJNASJHQFASK-UHFFFAOYSA-N 458.699 5.567 0 50 JKAA Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2cccc(Br)c2)ccc1Cl 1230489 FVGMYWDRDKXELJ-UHFFFAOYSA-N 479.783 5.464 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3sc4c(c3c2=O)CCCC4)cc1 2194994 LDGJRJGTRDXDDE-UHFFFAOYSA-N 493.629 5.813 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccc(C(C)(C)C)cc2)cc1 2261173 LTTRSPDMAWFGMB-UHFFFAOYSA-N 486.641 6.280 0 50 JKAA O=C(N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1cccs1 2678224 JFQYNYKNLZHDHK-LBPRGKRZSA-N 452.112 5.959 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)cc1 2760030 SIPZIEOUBSKMKI-UHFFFAOYSA-N 452.554 6.529 0 50 JKAA CCc1cccc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)c(C)c1 2838341 PTWWZFFXCHGNIM-UHFFFAOYSA-N 470.642 6.077 0 50 JKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(I)cc1C(F)(F)F 2849743 KCMHXZZRMLWGAS-UHFFFAOYSA-N 455.601 5.224 0 50 JKAA CCOC(=O)c1ccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1 2857848 QJWFSPOQURKXMO-UHFFFAOYSA-N 483.808 5.877 0 50 JKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 9235104 HDBFQUJFXIXTQK-UHFFFAOYSA-N 490.625 5.661 0 50 JKAA COc1ccc(C(C)=O)cc1CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1 9466062 IKGADOANSPBZBL-UHFFFAOYSA-N 455.539 6.184 0 50 JKAA CO[C@@H](C(=O)NCc1nc(NCc2ccc(F)cc2)c2ccc(Cl)cc2n1)c1ccccc1 12279056 YPXRAOWGGQUFOW-HSZRJFAPSA-N 464.928 5.038 0 50 JKAA COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1 12331005 QCEXVOKIVZPMRI-MHZLTWQESA-N 464.581 5.331 0 50 JKAA O=C(CSc1nc2cc(C34CC5CC(CC(C5)C3)C4)ccc2o1)Nc1ccc(Cl)cc1Cl 12375074 GJSGMWGVPLFOHN-UHFFFAOYSA-N 487.452 7.333 0 50 JKAA Cc1ccsc1CN1CCC(O)(c2ccc3oc(C(=O)NCCc4cccc(F)c4)cc3c2)CC1 12455327 HFUADWDVUWLLFL-UHFFFAOYSA-N 492.616 5.398 0 50 JKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(CC2=Cc3cc(OC)ccc3OC2)CC1 12719106 WLPSXCYAUDRSPT-UHFFFAOYSA-N 489.534 5.378 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2ccc3cccnc3c2)CC1 14976681 FMPTUPDRHOSVLJ-MHZLTWQESA-N 488.031 6.077 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccccc4Br)CC3)ccc21 19369774 KJLBXKUHMXFSJU-UHFFFAOYSA-N 462.435 5.895 0 50 JKAA Clc1ccccc1[C@@H](c1ccccc1)N1CCN([C@H](c2ccccc2)c2ccccc2Cl)CC1 25694335 SDXOMCBRHCUNSN-LOYHVIPDSA-N 487.474 7.490 0 50 JKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc3ccccc13)O2 35397904 FMLRRJSAIUKZKQ-AZGAKELHSA-N 455.355 6.845 0 50 JKAA CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(O)c4)nc4ccccc34)ccc21 114755672 ZQJFYAJEBJLURU-UHFFFAOYSA-N 453.502 5.879 0 50 JKAA CC(C)(C)C1=C[C@]2(C(C)(C)C)[C@H]1[C@H]1C=C[C@H]2n2c(=O)n([C@@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 248342402 YCUICLKUNQFEOC-SPYUULIDSA-N 451.655 5.499 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OCCC(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 253609107 ANAJYEZUWQRKRT-PPDYMJJISA-N 456.799 9.459 0 50 JKAA CC(C)[C@@H](Nc1nc(-c2ccccn2)nc2sc(-c3ccccc3)cc12)c1nc(-c2nc[nH]n2)no1 2325824996 YNLKTGHTLQZXFF-LJQANCHMSA-N 495.572 5.398 0 50 JKAA O=C(NCCc1ccccc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 648186 PWSTZDFXSVDCHK-IEBWSBKVSA-N 493.327 5.278 0 50 JKAA O=C(Cc1cccc2ccccc12)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1 693894 HVWGDTZHZGZLNQ-UHFFFAOYSA-N 461.612 5.345 0 50 JKAA COc1ccccc1NC(=O)NC[C@@]1(C)C[C@H](NC(=O)Nc2ccccc2OC)CC(C)(C)C1 758087 PBCUGGDRLQROQN-DWXRJYCRSA-N 468.598 5.232 0 50 JKAA O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCCC1 947674 MSRGVKQWMBEXJX-UHFFFAOYSA-N 467.641 5.280 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1Br 1172343 NZPCPRDZRRZKQW-UHFFFAOYSA-N 455.377 5.226 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2-c2ccc(Cl)cc2)cc1 1810273 SHOSTRFVGPANSM-UHFFFAOYSA-N 463.006 6.244 0 50 JKAA CC[C@@H](Sc1nnc(NC(=O)c2ccc(Cl)cc2)s1)C(=O)Nc1ccc(C(C)=O)cc1 2177768 ISCDCTQOLZVINS-QGZVFWFLSA-N 474.995 5.156 0 50 JKAA CCc1nn(-c2ccccc2)c2nc(-c3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc3c12 2878691 PHSUSGOBQHUBNJ-UHFFFAOYSA-N 469.541 5.838 0 50 JKAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1C(F)(F)F 2879741 MFRLLRPBQYPJIO-UHFFFAOYSA-N 457.688 5.801 0 50 JKAA COc1ccc(C(=O)C[C@H](C(C)C)[C@H](C=C(C)C)C(=O)c2ccc(OC)c(OC)c2)cc1OC 2996300 CRGBHQZSOMLJOL-YADHBBJMSA-N 468.590 6.031 0 50 JKAA CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccc(Cl)cc1Cl 3001989 SALWQCHVEDLIHI-UHFFFAOYSA-N 467.378 5.020 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1cccc2ccccc12 3051468 OXWVMNDYGMRRCX-GOSISDBHSA-N 487.239 5.906 0 50 JKAA CCc1ccc(C2=NN(c3ccccc3)[C@H](c3cn(-c4ccccc4)nc3-c3cccnc3)C2)cc1 9781638 BUJHADWDXOAXKQ-PMERELPUSA-N 469.592 6.852 0 50 JKAA C[C@@H](c1cc(-c2ccccc2)[nH]n1)N(C)[C@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 11784471 DFEFDKCUGTWGAL-PXNSSMCTSA-N 480.996 5.033 0 50 JKAA CCOC(=O)CCc1c(C)c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(C)c2oc1=O 11867600 FURSLIGXMPATQQ-UHFFFAOYSA-N 463.313 5.432 0 50 JKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12376952 SNQPFPZWZVSMGP-UHFFFAOYSA-N 491.586 5.061 0 50 JKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc(O)c(Cl)c2)CC1 14967211 FVJXVTXBYDCYJF-UHFFFAOYSA-N 455.904 5.452 0 50 JKAA COc1cccc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)c1OC 14978992 YQLSQKRGOJBMOP-HSZRJFAPSA-N 481.614 5.208 0 50 JKAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccco3)C(=O)CC3CCCC3)cc12 14980994 WJXJGBMARVWMOU-UHFFFAOYSA-N 451.567 5.020 0 50 JKAA COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c(Br)cc1OC(C)=O 15016356 OSGOFLXJSHGENG-WZONZLPQSA-N 499.386 5.687 0 50 JKAA COc1cc(NC(=O)c2cc(-c3cc(C)sc3C)nc3ccc(Cl)cc23)cc(OC)c1OC 16392679 UVXUWYZDSPBULW-UHFFFAOYSA-N 482.989 6.512 0 50 JKAA Cc1ccccc1[C@@H]1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 21791017 SDPFMBFSEQVLJD-SFHVURJKSA-N 456.493 5.762 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Br)ccc2OC)cc1 25783279 VQEOFPBVXJSSLJ-XUZZJYLKSA-N 499.792 6.362 0 50 JKAA Cc1ccc(C2=NN(C(=O)CSC(=S)N3CCCCC3)[C@@H](c3ccccc3)C2)cc1C 39959673 BSECNWPEZVWKRM-HSZRJFAPSA-N 451.661 5.485 0 50 JKAA CC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 101629649 QMZHOGLQJRSSST-DLQYFKQDSA-N 481.979 6.056 0 50 JKAA COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c(OC)c1 197667149 NGWFASPUSHWAMK-XUZZJYLKSA-N 465.347 5.709 0 50 JKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CNCc3ccc(OCc4ccccc4)cc3)CCC[C@@]21C 254716240 YOOHGKDQFVKYOV-SXLOSVNLSA-N 481.724 8.189 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@H]2[C@@H](C)OC(C)=O)C1 257356218 GWROZCCWWHOXLM-ZSXQBIIXSA-N 462.627 5.070 0 50 JKAA CCOc1ccc([C@@H]2C[C@H]2C(=O)Nc2c(C(=O)Nc3ccc(F)cc3)oc3ccccc23)cc1 1775964785 CVAKMKHBAPLOGY-FCHUYYIVSA-N 458.489 5.965 0 50 JKAA CC[C@@H](Oc1ccc(F)cc1)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 1857799446 CSCYSBHWMVGTTE-XMMPIXPASA-N 493.966 5.814 0 50 JKAA O=C(N[C@H](c1cncc(Br)c1)C1CC1)c1csc(-c2ccc(F)c(F)c2)n1 2325828990 XJUZGKRJSDKVFW-KRWDZBQOSA-N 450.308 5.127 0 50 JKAA C[C@@H](C(=O)N[C@@](C)(Cn1cnc2ccccc21)C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 2325876222 NMAFUGQMHOLXRO-WZQKQDCOSA-N 474.948 5.087 0 50 JKAA Cc1oc(-c2ccccc2Cl)cc1C(=O)N1CCCCN[C@@H](c2ccccc2)CC(=O)NCCC1 2356160132 FFPXJIHWMAFULC-RUZDIDTESA-N 494.035 5.372 0 50 JKAA COc1ccccc1NC(=O)c1sc(NC(=O)c2cccc(F)c2)c(C(=O)OC(C)C)c1C 648363 KXRSUSBZAHQBBV-UHFFFAOYSA-N 470.522 5.274 0 50 JKAA Cn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 1108413 VUDXTDQEVSARPK-UHFFFAOYSA-N 462.189 5.827 0 50 JKAA CCOc1cc(C)c(Cl)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12 1424204 OWTXPLRFAXSDDX-UHFFFAOYSA-N 490.931 5.256 0 50 JKAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1nc(-c2ccccc2)n[nH]1 2312878 XBHHZEYOENTBHK-MUUNZHRXSA-N 468.626 6.085 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)cc1 2581537 RYYLRNBMCTXARP-UHFFFAOYSA-N 494.772 6.666 0 50 JKAA Cc1nn(C(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C)c1Sc1ccc(Cl)cc1 2597211 FBBMOWHJCMAEPK-UHFFFAOYSA-N 469.997 7.208 0 50 JKAA O=C(Nc1ccc(Br)c2cccnc12)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2791571 QRRSSULKLLKACJ-UHFFFAOYSA-N 494.299 5.897 0 50 JKAA O=C(Nc1ccc(I)cc1C(=O)Nc1ccccc1F)c1ccccc1Cl 2840486 OXEQBHAMFXZOMR-UHFFFAOYSA-N 494.691 5.588 0 50 JKAA O=C(Nc1ccc(I)cc1F)c1sc2cc(Cl)ccc2c1Cl 2861310 DNNIOBSXJZNXJO-UHFFFAOYSA-N 466.102 6.204 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1C 2880227 XZZGTMIBKFYBHA-UHFFFAOYSA-N 451.320 6.135 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 2978362 PMKWDJBPTJEOHM-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)Nc1cccc(Cl)c1 3105591 BNKJJLLWBCMCRA-UHFFFAOYSA-N 480.771 5.547 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc(C)cc3C)CC2)N(C)C(=O)CC(C)C)c1 11840984 YCUXIBRHEQLHPF-HHHXNRCGSA-N 464.650 5.280 0 50 JKAA COc1ccccc1CNc1ncnc2sc(C(=O)N3CCCC[C@H]3c3cccnc3)c(C)c12 12048589 UYLIONSAFGLBDR-FQEVSTJZSA-N 473.602 5.383 0 50 JKAA COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(C(=O)c1cccc(Cl)c1)C2 14880332 DYLBLCPPSBTVQA-UHFFFAOYSA-N 453.922 5.068 0 50 JKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)[C@@H]3Cc4ccccc4O3)CC2)c1 14991505 FQSHLRPLPMHIOG-MHZLTWQESA-N 476.580 5.224 0 50 JKAA CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=C3\SC(=N)NC3=O)cc2Br)cc1 16247586 NPFRCHLFSLILON-BOPFTXTBSA-N 459.365 5.104 0 50 JKAA O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(C/C=C/c2ccccc2)CC1 16392434 UOZXCUOFZPEJBS-QPJJXVBHSA-N 468.988 5.421 0 50 JKAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(SC)c1)c1cc(C)cc(C)c1 16447420 YQNSNUCCGHWAOS-UHFFFAOYSA-N 484.643 5.176 0 50 JKAA Cc1ccc(Cl)c(OCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CC[C@@H](C)C3)c1 18196197 JIAAUDMWTFQCRC-QGZVFWFLSA-N 483.033 5.782 0 50 JKAA CCn1cc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)c(C(=O)NC2CCCC2)n1 20215234 BWHTZGCWJBUWSU-UHFFFAOYSA-N 488.979 5.091 0 50 JKAA CSc1ccccc1NC(=O)COc1ccc(-c2ncccn2)cc1CN1CCc2ccccc2C1 23129069 OFUCORKEQKPLQA-UHFFFAOYSA-N 496.636 5.441 0 50 JKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25576751 HDUQKCGLXVHXDZ-NAKRPHOHSA-N 497.392 6.663 0 50 JKAA Brc1cc(Br)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1 218800074 GXVXADLFVMCWNC-UHFFFAOYSA-N 477.199 7.976 0 50 JKAA COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 229927637 QWHCTKJGSFEBNJ-JFTOOJIJSA-N 493.559 5.136 0 50 JKAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1 242048101 VSTHWHFJVSIEHO-LFSCOCTRSA-N 496.279 5.722 0 50 JKAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccccc1N1CC[C@H](Cc3ccccc3)C[C@H]12 247991099 ASZCJUYKRBATFE-KBKXWFDOSA-N 470.016 6.133 0 50 JKAA O=C(CSc1nnc(-c2cccnc2)o1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 253397655 QMDIUTJWTDDQSR-RKQYGWFRSA-N 487.541 5.233 0 50 JKAA CSC(=S)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 254485692 LLUMICUMITWMTK-JHHXMQESSA-N 476.836 9.061 0 50 JKAA CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 263615968 GIFRVWNDJYHAFU-UHFFFAOYSA-N 485.505 5.600 0 50 JKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCN(c2ccccc2F)CC1 334160505 GGAOKHVGFAKLTO-UHFFFAOYSA-N 499.702 6.058 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1)[C@H]1C[C@@H]1c1cccs1 1857798461 HTBBGWGYHANQFI-ZEQRLZLVSA-N 474.607 6.017 0 50 JKAA Cc1c(NC(=O)NCC(C)(C)c2ccc(Br)cc2Cl)nnn1Cc1ccccc1F 1875336460 FIQWNFAVGBSMLE-UHFFFAOYSA-N 494.796 5.289 0 50 JKAA Fc1ccc2c(c1)C1=C([C@@H](c3ccccc3)O2)[C@@H](c2ccc(Br)cc2)N2NC=NC2=N1 638137 RYXJLQPYRVIRSQ-DHIUTWEWSA-N 475.321 5.392 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccccc4)c3C(N)=O)c3ccccc3n2)o1 651601 FBUHFEMCLUKTFY-UHFFFAOYSA-N 467.550 6.191 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C(C)(C)C)C4)c3ccccc3n2)o1 995747 PACDOAWDLPAULW-MRXNPFEDSA-N 487.625 6.367 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1155092 MPXSROFNFVDXKQ-UHFFFAOYSA-N 456.995 5.095 0 50 JKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc5ccccc5cc4OC)cc3n2)cc1 1161494 MWACUXZKHYUUOL-UHFFFAOYSA-N 452.514 5.542 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1cc2ccccc2o1 1177734 OKBDBFQNKUQLFD-UHFFFAOYSA-N 461.930 6.330 0 50 JKAA COc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)[C@@H](c3nc4ccccc4[nH]3)C2)cc1 1220039 SAFWHCKQDVCNDQ-JOCHJYFZSA-N 475.346 5.326 0 50 JKAA COc1ccccc1[C@@H](CCN(Cc1ccc(Cl)cc1)C(C)=O)c1ccc(OC(C)C)cc1 1843293 VGIVDHYZVUVDIT-SANMLTNESA-N 466.021 6.707 0 50 JKAA biogenic CCc1cc(I)ccc1NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 1861858 MRGVDVBWHQPLNL-UHFFFAOYSA-N 495.316 5.879 0 50 JKAA COC(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)cc1 2544642 FRHAZPDWJGECPH-UHFFFAOYSA-N 478.961 5.105 0 50 JKAA Cc1ccc(-c2nc(NC(=O)c3ccc(COc4ccccc4Cl)o3)sc2C)cc1C 2760366 LPRISNSIENWPRE-UHFFFAOYSA-N 452.963 6.813 0 50 JKAA COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1COc1ccc(Br)cc1 2783923 AZUZHAQYSPWRAZ-UHFFFAOYSA-N 470.319 5.060 0 50 JKAA COc1cc(NC(=O)CSc2nccc(-c3ccc4ccccc4c3)n2)ccc1OC(F)F 2805426 XPWOWAWUJGBNQL-UHFFFAOYSA-N 467.497 5.638 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2)cc1 2851309 POLQGUZENDDNNS-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCC2)c1ccccc1Cl 2904911 YJYXCUPSSFGXPY-UHFFFAOYSA-N 489.822 6.547 0 50 JKAA COc1cc(C(=O)Nc2cc(-c3nc4cc(Cl)cc(Cl)c4o3)ccc2C)cc(OC)c1OC 2964871 NKUZJDJFYQUKMD-UHFFFAOYSA-N 487.339 6.388 0 50 JKAA COc1ccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccccc3Cl)C2)cc1OC 8927356 RXTNAHMWVRRDAR-NRFANRHFSA-N 455.341 6.002 0 50 JKAA O=C(CSCc1ccccc1)Nc1ccc(C(=O)O)cc1NC(=O)CSCc1ccccc1 9553706 PLXZSNHVLBVILT-UHFFFAOYSA-N 480.611 5.129 0 50 JKAA O=C(c1cccc(Cl)c1)N(Cc1ccncc1)Cc1ccc(OCc2cccc(F)c2)cc1 12452161 QARIQMJTYUKRJZ-UHFFFAOYSA-N 460.936 6.296 0 50 JKAA CC/C(=C\C=C\[C@@H]1C=C[C@@H]2[C@@H](CC)CC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](C)C(=O)O)CC[C@@H]1C 14089982 BAIPOTOKPGDCHA-MWBHXQFBSA-N 493.688 6.849 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCC(C)(C)C)cnc2n1CC(C)C 14743684 GKMLBDCOATUJJQ-UHFFFAOYSA-N 450.583 5.118 0 50 JKAA COc1cc2nc(-c3cc4c(c(OC)c3)OCCN(C(=O)Cc3ccccc3)C4)cc(C)c2cc1OC 15003625 MXEHDORFQFGRPB-UHFFFAOYSA-N 498.579 5.200 0 50 JKAA O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1Br 22019047 QWPBWDPNRXQNSM-WNXIRNOKSA-N 458.355 5.692 0 50 JKAA biogenic CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2Cl)C(C(=O)Nc2ccccc2)=C(C)N1 23549978 CLVBFBPHTMPILM-UHFFFAOYSA-N 492.406 6.506 0 50 JKAA c1ccc(-c2c[s+]c(-c3ccc4cc(-c5sc(-c6ccccc6)c[s+]5)ccc4c3)s2)cc1 25784184 PZAYTVVTQXZHSU-UHFFFAOYSA-N 482.720 10.316 0 50 JKAA COc1ccc(OC)c(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2)c1 28064679 WIMZCCUDJSPAQY-OAQYLSRUSA-N 465.575 6.384 0 50 JKAA Cc1ccc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)cc1 55052927 WTONDQODFHGWCJ-HSZRJFAPSA-N 472.610 5.834 0 50 JKAA CC(C)(C1=N[C@H](c2ccccc2)[C@@H](c2ccccc2)O1)C1=N[C@H](c2ccccc2)[C@@H](c2ccccc2)O1 135697761 ZWWGNCSTEMMQOQ-SKKKGAJSSA-N 486.615 7.835 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(CC(C)C)cc1 138214784 AIHDAPMXABDLBI-BLKABHOGSA-N 483.630 5.784 0 50 JKAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2 169793891 TYWZRLHHHOWDNX-SFHLNBCPSA-N 492.366 5.097 0 50 JKAA CCCC[C@H](CC)C[Si](C[C@@H](CC)CCCC)(C[C@H](CC)CCCC)C[C@H](CC)CCCC 169818804 LUWIGHUDKAFTPP-TZLSHIEUSA-N 480.982 12.301 0 50 JKAA COCCn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)c2ccccc21 225414464 CQKBSWPNKYDERR-CGIVMTODSA-N 475.677 5.032 0 50 JKAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 226890468 XYZIWRRLWQCUOS-OYUWMTPXSA-N 486.568 5.098 0 50 JKAA CCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 248249812 RWTQCZGAMKTBRV-TYUMNGEOSA-N 470.782 9.130 0 50 JKAA Cc1ccc(-c2nc(C)c(C(=O)Nc3cccc(C(=O)Nc4ccc(Br)cn4)c3)s2)o1 303116709 OWMGWXYZLKZPOH-UHFFFAOYSA-N 497.374 5.682 0 50 JKAA CN(C[C@@H]1CCCO[C@H]1c1ccccc1)C(=O)NC[C@H]1c2ccccc2C(=O)N1Cc1ccccc1 1875350882 DHVWYAMUESLHKP-WIRXVTQYSA-N 483.612 5.193 0 50 JKAA Cc1c(C(=O)Nc2ccc3nc(-c4cccnc4)[nH]c3c2)cnn1-c1ccc(C(F)(F)F)cc1 1875352153 VKGPSKOVWGKWEE-UHFFFAOYSA-N 462.435 5.390 0 50 JKAA O=C(COc1ccc(Cl)cc1Br)Nc1ccccc1C(=O)Nc1ccccc1 1131324 HYQOVYKJVWTQFE-UHFFFAOYSA-N 459.727 5.372 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccncc1 1138077 SWOBDNDVLGTVTA-UHFFFAOYSA-N 486.626 5.676 0 50 JKAA CCc1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 1197833 SWKQDNVAXITBDH-UHFFFAOYSA-N 463.386 5.390 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 1213628 WKJYPQWIFHTBMM-IRXDYDNUSA-N 493.327 5.278 0 50 JKAA O=C(Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)c4ccco4)cc3)c2)cc1)c1ccco1 1230286 WPCBEAQXPUVRGN-UHFFFAOYSA-N 480.476 6.962 0 50 JKAA Nc1c(Br)cc(-c2cc(Br)c(N)c(Br)c2)cc1Br 1856402 XSSHPNOMIXIEKR-UHFFFAOYSA-N 499.826 5.568 0 50 JKAA O=C(Nc1ccc(C(OC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1 1902929 KAKYXGNCKUYPOC-UHFFFAOYSA-N 467.365 6.116 0 50 JKAA Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)c2C)cc1 2079444 SUDRKEPNWFSAFE-UHFFFAOYSA-N 464.348 6.865 0 50 JKAA CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2F)c2ccccc2)C[C@H]1C 2317327 KPGUNPHLWXYQCD-JIPXPUAJSA-N 458.577 6.919 0 50 JKAA O=C(c1ccc(COc2cccc3ccccc23)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 2753178 ZYJGLUOHVOCKTD-UHFFFAOYSA-N 490.525 6.400 0 50 JKAA Cc1ccc(S(=O)(=O)c2cc(OC(=O)c3ccccc3)ccc2OC(=O)c2ccccc2)cc1C 2836074 RPTKPMKPIKZDJB-UHFFFAOYSA-N 486.545 5.575 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccc(Br)cc2F)S(=O)(=O)c2ccccc2)cc1C 2853004 ZLXLMNWJIQRBNH-UHFFFAOYSA-N 491.382 5.039 0 50 JKAA COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc1OC 2858111 BTHROOQMLWXQOT-UHFFFAOYSA-N 485.631 5.239 0 50 JKAA COc1cc2c(-c3c(Cl)cccc3Cl)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 2869828 FNKUSPVAPFMFBS-UHFFFAOYSA-N 464.352 6.873 0 50 JKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nncn1C 2933492 BEYSUYGAOOELNZ-UHFFFAOYSA-N 464.663 5.107 0 50 JKAA COc1ccc2c(c1)c(CC(=O)NCCCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 2999990 YAIGUHGVTQHQGO-UHFFFAOYSA-N 489.015 5.982 0 50 JKAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(Cc3nc(-c5ccccc5)cs3)CC4)ccc2s1 12049477 KXOURPNSMWKGHS-FQEVSTJZSA-N 474.655 5.969 0 50 JKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3ccc(O)c(Cl)c3)C2)cc1 12058206 RFLFASDGHWWOFX-HXUWFJFHSA-N 450.966 5.572 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)Cc3ccc(F)cc3)cnc2n1CC(C)C 14533518 VVDCDZVDQICSDV-KRWDZBQOSA-N 492.551 5.506 0 50 JKAA CC(=O)c1ccc(C(=O)N2CCc3c(cc(-c4cccc5ccsc45)c(=O)n3CC3CC3)C2)cc1 14534020 AZLPDDFNEFZEDA-UHFFFAOYSA-N 482.605 5.541 0 50 JKAA CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(CCc2ccccc2)C1 14742437 JYUYYQKQVVQXAD-FCHUYYIVSA-N 462.556 5.181 0 50 JKAA COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1Cl 19897181 JZLPLNJFIWHLHZ-UHFFFAOYSA-N 491.440 5.098 0 50 JKAA Cc1ccc([C@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)s1 20407513 FZMPAMLBWRMYRI-MRXNPFEDSA-N 451.520 6.268 0 50 JKAA CC(C)(O)c1ccccc1CC[C@@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 22009425 ZSHIDKYITZZTLA-MGUPHCMFSA-N 458.001 6.952 0 50 JKAA in-vitro CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(Br)ccc2OC)cc1 25782918 KABUFLXPVRLQGO-WIOPSUGQSA-N 463.375 6.262 0 50 JKAA O=C(Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Cl)c1ccc(Cl)cc1Cl 100601084 ZFQACITYWFNQSJ-GTXVLXIYSA-N 461.732 5.211 0 50 JKAA COc1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(C)cc3)[C@@](C)(O2)[C@H]1C(=O)Nc1ccc(C)cc1C 216178358 JJDKZFMUXGCCIS-SKVJQKLOSA-N 487.625 5.420 0 50 JKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 230319487 PBEACXMHKYNMPI-ZBVBGGFBSA-N 475.544 5.425 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c3)cc2)cc1 239434092 YYYRFYDDMGZMLN-ZGOLSMSQSA-N 490.559 5.597 0 50 JKAA COC(=O)[C@]12CC[C@@H](C(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 253498724 NPQIEWBHYLCYHS-LMNAFPJWSA-N 470.694 6.399 0 50 JKAA biogenic O=C(N[C@@H]1CN(C(=O)c2cc(F)cc(Cl)c2)C2(CCCCCC2)C1)c1cccc(-c2ncon2)c1 2325871214 BWPHBYFGQHYUEZ-QFIPXVFZSA-N 496.970 5.267 0 50 JKAA O=C1CN(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 845524 NBRDPBCFOAMQLK-NRFANRHFSA-N 455.739 5.286 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1F 1066206 GLDDXZWELVCHKO-UHFFFAOYSA-N 458.868 5.507 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)CN(c4ccccc4Cl)S(C)(=O)=O)cc3)sc2c1 1172262 POIIIPBSBKNYCW-UHFFFAOYSA-N 486.018 5.330 0 50 JKAA O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1180296 ZQDGXVSMUKJGDC-UHFFFAOYSA-N 458.370 5.301 0 50 JKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccccc1Br 1408537 YEFBTYXNCMDYRL-UHFFFAOYSA-N 467.348 5.088 0 50 JKAA Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2081373 KHOFELZHWJUVSR-UHFFFAOYSA-N 481.042 6.263 0 50 JKAA CC(C)OC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CC[C@@H](C)C2 2082252 HXFABDPLCXCWIS-MRXNPFEDSA-N 461.583 6.314 0 50 JKAA Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)COc1ccc(Cl)c(Cl)c1 2735355 HNLBTQSIMUNHOP-UHFFFAOYSA-N 494.247 5.568 0 50 JKAA COc1ccccc1-c1cc(C(=O)Nc2nc(-c3cccc(Cl)c3)c(C)s2)c2ccccc2n1 2749495 RVLNMSNTOOMFTE-UHFFFAOYSA-N 485.996 7.248 0 50 JKAA Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(OCc2ccccc2)c1)N(CCCOC(C)C)C3=O 2865746 RQGQGNBBPSTDHX-NDEPHWFRSA-N 497.591 6.041 0 50 JKAA COC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 2879501 SCUASYZPSQZOHQ-UHFFFAOYSA-N 492.988 5.029 0 50 JKAA O=C(O/C(=C/c1nc2ccccc2n1Cc1ccccc1)c1ccc(F)cc1)c1ccc(F)cc1 3876637 VQIOMNYJEGBNGE-OVVQPSECSA-N 466.487 6.718 0 50 JKAA CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(OC)cc3)=NN12 8817551 DZZXFSLRKYTBEG-JOCHJYFZSA-N 470.411 5.203 0 50 JKAA Nc1c(C(=O)c2ccc(F)cc2)sc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12 9472427 BUPCZIANYFXOAS-UHFFFAOYSA-N 495.295 6.697 0 50 JKAA COc1ccc(C2=N/C(=C\c3ccc(Cl)cc3)C(=O)N2CCc2nc3ccccc3[nH]2)cc1 12420482 YBLYRTWXZIUOKU-KQWNVCNZSA-N 456.933 5.098 0 50 JKAA O=C(O)[C@H]1CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1 13729400 GQOXLOYEVUXHAO-KRWDZBQOSA-N 475.429 5.627 0 50 JKAA FC(F)Oc1ccc(-c2cc(-c3ccc(OC(F)F)cc3)n(Cn3cc(Cl)cn3)n2)cc1 13960667 MPPFVHAFBMNTOB-UHFFFAOYSA-N 466.822 5.776 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccccc3F)CC2)c1 14888570 ZEHUWWBPIPYQCC-HSZRJFAPSA-N 482.625 5.066 0 50 JKAA Cc1nc(N2CCC(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)CC2)nc2ccc(C(C)C)cc12 14977604 HBCDOZPUWSXYJC-MUUNZHRXSA-N 486.660 5.250 0 50 JKAA O=C(CSc1nc(-c2ccccc2)cc(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 19894156 LXXIHRCZBHVRMW-UHFFFAOYSA-N 481.499 5.649 0 50 JKAA Cc1c(CCNC(NC(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(F)(F)F)c2ccccc2n1C 20494816 OEWVDZHBFNWIEM-UHFFFAOYSA-N 491.863 5.523 0 50 JKAA COc1ccc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1OC 20909850 GJBXKIKBIWOYPW-DEOSSOPVSA-N 466.585 5.602 0 50 JKAA CCCC[C@@H](C)COCCCN(Cn1c(=O)sc2ccccc21)Cn1c(=O)sc2ccccc21 25559442 UKHCFUUCCWBFOC-HXUWFJFHSA-N 499.702 5.590 0 50 JKAA CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)=C1N=C(N(c2ccccc2)c2ccccc2)N=C(Cl)N1 138412269 DHTMZNSCPPKBTQ-UHFFFAOYSA-N 496.995 5.274 0 50 JKAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1sc(C)c(-c3ccc(C(C)C)cc3)c1C(N)=O)[C@@H]2C(=O)O 169300810 IIMCIONEANYPFY-MCEIDBOGSA-N 480.630 5.578 0 50 JKAA COc1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1 195529473 DPGGBJAWSFEQMS-GIINYHILSA-N 494.638 5.115 0 50 JKAA c1ccc(C[Sn](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc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c1ccc(NC(=O)CC[C@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1 334162387 SLDMGRWQYJUQTC-SGXPEIJZSA-N 497.720 6.041 0 50 JKAA O=C(c1ccc(Br)o1)N1N=C(c2cccs2)C[C@H]1c1ccccc1Br 408525712 WDCRLPFWEWPQFB-AWEZNQCLSA-N 480.181 5.858 0 50 JKAA Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)cc1C 659247 YXVIIARBECTSCG-PKOBYXMFSA-N 493.327 6.175 0 50 JKAA CCc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Br)cc2)N3)cc1 659255 UIWSAIGJANIFQY-IEBWSBKVSA-N 493.327 6.121 0 50 JKAA COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CC[C@@H](c1ccccc1)C2 672965 IHZKEKBBFFOFNC-MRXNPFEDSA-N 459.523 5.166 0 50 JKAA NC(=O)c1ccc(N2CCCCC2)c(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 1137126 LHAYEXRGNYZRLX-UHFFFAOYSA-N 487.170 5.190 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)Nc2ccccc2OC)c1C 1182196 AOLRHGZOJKLKHJ-UHFFFAOYSA-N 452.532 5.055 0 50 JKAA Cc1ccc2nc(-c3ccc4nc(-c5ccc(N)cc5)sc4c3)sc2c1S(=O)(=O)O 1727251 CTPFWVHDVOKBSN-UHFFFAOYSA-N 453.570 5.377 0 50 JKAA in-vitro O=C(COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)OC1CCCCC1 1770153 BJRMKIURNDKPOS-UHFFFAOYSA-N 473.319 5.603 0 50 JKAA Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Cl)cc2Cl)cc1 2029745 JCPGINZLUOXHTF-UHFFFAOYSA-N 481.379 6.025 0 50 JKAA O=C(Nc1nnc(Cc2cccc(Br)c2)s1)Nc1ccc(Cl)cc1Cl 2272923 OMXDWCFJMNAVSM-UHFFFAOYSA-N 458.168 5.842 0 50 JKAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3N2)cc1 2302568 XMWJBISHHFMCEH-AEFFLSMTSA-N 484.400 6.003 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3ccc(F)cc3)n2)sc2c1CC[C@@H](CC)C2 2806909 QGNMZUDJXMZPLN-OAHLLOKOSA-N 499.633 5.767 0 50 JKAA COc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 2862402 RZSNQXBEGVVESJ-VWLOTQADSA-N 473.956 6.324 0 50 JKAA CSc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 2872116 RQGSGLVEDUOSSO-UHFFFAOYSA-N 461.008 5.204 0 50 JKAA O=c1c2c3c(sc2nc(SCCOc2ccc(F)cc2)n1-c1ccccc1)CCCC3 2999767 RSFHTRRJEOHJLH-UHFFFAOYSA-N 452.576 5.636 0 50 JKAA CCCCSc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1 3001751 JSUWBXVAELFAFA-UHFFFAOYSA-N 488.682 6.616 0 50 JKAA CCCOc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 3462324 ZGTSLSKKKGXHRQ-DEOSSOPVSA-N 456.571 6.123 0 50 JKAA Nc1ccc(-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2-c2ccccc2)cc1 9290980 ADYYHLWYCAQITE-UHFFFAOYSA-N 491.620 5.514 0 50 JKAA COCCCN(Cc1cc2ccc(SC)cc2nc1-c1cccc(C)c1)C(=O)c1ccco1 11913405 KURFAJLOSLZPSR-UHFFFAOYSA-N 460.599 6.204 0 50 JKAA CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 15010585 LYQYCJSQYVKMJI-YVLHZVERSA-N 482.783 5.746 0 50 JKAA COCCNC(=O)/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)NC(=O)c1ccc(C)cc1 19800817 HRVYKOJWTDMQFJ-KGENOOAVSA-N 473.356 5.095 0 50 JKAA C[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccc(Cl)cc34)c2C(N)=O)C1 20562528 FSUGNKBNNDAKPZ-AWEZNQCLSA-N 476.001 6.093 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C(=O)c2ccc(C)cc2)cc1OC 25579152 ZTWMZCQDSWBODJ-HFZDXXHNSA-N 462.933 5.418 0 50 JKAA CCOC(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)n2cnc(-c3ccc4ccccc4c3)cc12 25584435 YEJIZBSZJXBEHP-UHFFFAOYSA-N 488.465 6.581 0 50 JKAA Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1 35952535 VJGFOYBQOIPQFY-XMMPIXPASA-N 462.487 5.690 0 50 JKAA investigational CCCc1c(OCCCOc2cccc(Sc3ccc(C(=O)O)cc3)c2)ccc(C(C)=O)c1O 38361920 SBHUTFSYGBHIGF-UHFFFAOYSA-N 480.582 6.245 0 50 JKAA CCOc1ccccc1CN(C)Cc1nnc(SCc2ccccc2C)n1C[C@@H]1CCCO1 55072945 VYGAFAZEHZFZJV-QHCPKHFHSA-N 466.651 5.089 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)C1(c2ccccc2)CC1 299767469 HBKDTTULNZRJNQ-UHFFFAOYSA-N 495.579 5.406 0 50 JKAA Cc1c(C)c2cc(Cl)c(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)cc2oc1=O 1772492552 GJPDHZZEXITFHB-QGZVFWFLSA-N 451.947 5.298 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1)[C@@H]1C[C@H]1c1cccs1 1857798459 HTBBGWGYHANQFI-DNQXCXABSA-N 474.607 6.017 0 50 JKAA COc1cc(-n2nc(-c3ccco3)nc2-c2cncc3nc(C(F)(F)F)[nH]c23)ccc1Cl 1875347869 URDBTGARPKLQGG-UHFFFAOYSA-N 460.803 5.146 0 50 JKAA CCN1C(=O)C[C@H](C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)[C@@H]1c1cccc(C)c1 1875352521 KIDBEVWOXKVAFK-IGKIAQTJSA-N 481.621 6.334 0 50 JKAA COc1ccc(-c2nc(-c3ccc(F)cc3)c(NC(=O)c3cccc4ccccc34)s2)cc1OC 2050025078 RNLGTIDYVJSQDU-UHFFFAOYSA-N 484.552 7.039 0 50 JKAA Cc1ccccc1N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccccc1 660989 XNTSAPCDDURUIB-UHFFFAOYSA-N 484.621 5.419 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)Nc1cccc(F)c1 731800 SFCDLBXBLWQMAY-UHFFFAOYSA-N 485.993 5.459 0 50 JKAA O=C(Nc1ccc(F)cc1F)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865932 KWZCPGWRNISNHQ-AAEUAGOBSA-N 462.831 5.789 0 50 JKAA C[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1122238 GPTYXLYQLWGMKI-MRXNPFEDSA-N 478.492 5.291 0 50 JKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 1129982 BFXWLWXFCWOHSR-UHFFFAOYSA-N 476.529 5.905 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(-c3cccc(Br)c3)n2-c2ccccc2)c1 1141237 XCAFOYHSWRESBG-UHFFFAOYSA-N 479.403 5.736 0 50 JKAA CCN(CC)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(OC)cc1 1293987 NRAUMUNYICEKBX-UHFFFAOYSA-N 452.624 5.201 0 50 JKAA O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1cccs1)Nc1ccc(F)cc1 1442557 HQAKAXNXZWBLQZ-HXUWFJFHSA-N 488.009 5.114 0 50 JKAA Cc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1 1888404 OKXRCCAWOFOOLY-UHFFFAOYSA-N 487.477 7.234 0 50 JKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(CC)ccc4o3)ccc2C)cc1Br 2082146 VRVVKNKHOXXAPK-UHFFFAOYSA-N 479.374 6.779 0 50 JKAA C[C@H]1CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(OC(F)(F)F)cc2)S1 2192046 RPUPRGXRQVRBIO-JTQLQIEISA-N 464.296 6.422 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1 2225380 LLSXKHKEETUJNX-UHFFFAOYSA-N 455.898 5.423 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3ccccc3c2=O)cc1 2258228 WLJPKWARRGXKCV-UHFFFAOYSA-N 459.571 5.132 0 50 JKAA CCOc1ccccc1-c1cc(C(=O)N[C@H](CC)c2ccc(C(C)C)cc2)c2ccccc2n1 2795027 QJEAQQISTWMWJG-AREMUKBSSA-N 452.598 7.305 0 50 JKAA Cc1cc2nc(-c3cc(NC(=O)c4ccccc4Br)ccc3Cl)oc2cc1C 2811384 GRRHTFNVHTWRHM-UHFFFAOYSA-N 455.739 6.780 0 50 JKAA CCCOc1c(I)cc(C(=O)Nc2ccc(Cl)cc2Cl)cc1OCC 2865936 YNLKJXSCWSQHEL-UHFFFAOYSA-N 494.156 6.038 0 50 JKAA CCOc1cc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)cc(I)c1OCC 2884457 BEORYOYBTZRNAL-KRWDZBQOSA-N 487.337 5.716 0 50 JKAA CCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(=O)Nc2cccc(Cl)c2Cl)cc1 3001176 MDPIEDWPUPXDGN-OAHLLOKOSA-N 473.356 6.050 0 50 JKAA aggregator Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)Nc3sc(C)c(C)c3C(=O)NC3CCCC3)c2c1 6429594 BQELPPYEMHRHSL-UHFFFAOYSA-N 498.652 6.517 0 50 JKAA Cc1cc(I)ccc1NC(=O)c1cccc(CSc2ccccn2)c1 9246721 KRIBFPKGAJSLCE-UHFFFAOYSA-N 460.340 5.539 0 50 JKAA COc1ccc(C2(C(=O)Nc3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)CCOCC2)cc1 9424594 PIYSDVQRRVBPEJ-UHFFFAOYSA-N 498.501 5.653 0 50 JKAA Cc1nc(C)c(C(=O)NCc2nc(NCc3ccc(F)cc3)c3ccc(Cl)cc3n2)s1 11812992 XEBXQEXIWAEUIA-UHFFFAOYSA-N 455.946 5.038 0 50 JKAA CN(Cc1cccc(OC[C@@H]2CCCN(C(=O)C3CCCCC3)C2)c1)Cc1ccc2ncccc2c1 12455777 PFHALVMTGALYJJ-AREMUKBSSA-N 485.672 6.065 0 50 JKAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3ccc(C)c(C)c3)cnc2n1Cc1ccccc1 14535964 FWKOACPFKVLZEN-UHFFFAOYSA-N 482.584 5.449 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCC(C)CC2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2 14989232 ZCLFYPLLFPPXPV-DEOSSOPVSA-N 497.035 6.200 0 50 JKAA CCN(CC)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(SC)cc1 16345689 NOWVQQPHUNGIEO-OAQYLSRUSA-N 456.995 5.055 0 50 JKAA Cc1cc(-c2nnc(SCc3ccc(Br)cc3)n2C[C@H]2CCCO2)cs1 20352955 BNJSWSBVOPSYRC-QGZVFWFLSA-N 450.427 5.549 0 50 JKAA Cc1ccc(-c2c(-c3nnc(SCC(=O)Nc4cccnc4Cl)n3C)csc2C)cc1 20368437 LIZXRNDAZYZDTL-UHFFFAOYSA-N 470.023 5.607 0 50 JKAA O=C(Nc1ccc2nc(SCc3ccc(F)cc3)sc2c1)c1ccccc1C(=O)N1CCCC1 22135482 PXXNKMUWFVMJNY-UHFFFAOYSA-N 491.613 6.216 0 50 JKAA COc1ccc(CO[C@H]2CC(C)(C)C[C@H](Sc3ccccc3)/C=C3/CC[C@H]2C3(C)C)cc1 43763610 GXHJWJZBFWFRJM-IFZMJQGMSA-N 450.688 7.924 0 50 JKAA COC(=O)c1sc2nc(CN3CCOc4ccccc4C3)ccc2c1NC(=O)c1ccc(C)cc1 55154340 NOGCTXQVPSUBTF-UHFFFAOYSA-N 487.581 5.038 0 50 JKAA C[C@@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1 100032586 VKLHBIZCNWCJCO-VWLOTQADSA-N 485.697 10.402 0 50 JKAA CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]12 101629631 TZUYGLZQKKJZOU-OIOCTNRISA-N 491.587 5.801 0 50 JKAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 137832096 OTJABGLNFNSTKM-OHUMZHCVSA-N 491.565 5.076 0 50 JKAA Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12 146184679 KVCQTKNUUQOELD-UHFFFAOYSA-N 478.940 5.919 0 50 JKAA O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363778 OKJCVLFEVPCLOT-XYOKQWHBSA-N 498.818 8.750 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)c(OC)c2)cc1 239275129 BFJOCYFSSYKAAR-OFVILXPXSA-N 450.922 5.608 0 50 JKAA Cc1ccccc1[C@H]1[C@@H]2C(Cl)(Cl)[C@]2(c2ccccc2)O[C@@]2(c3ccccc3)[C@@H]1C2(Cl)Cl 239433690 YHVRYBGHWQMKOI-QXHWAKKDSA-N 490.257 7.507 0 50 JKAA CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1CO[C@H]([C@@H](C)C(=O)O)C[C@H]1C 245253775 PFAGZEWYROFOAJ-MNZKHRCASA-N 465.634 6.070 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 257348169 BXBNGJWUBFCBEZ-JCIFQTDHSA-N 456.711 7.096 0 50 JKAA COC(=O)C[C@]1(C)C(C(C)(C)C(=O)OC)=CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]21 257349183 MGWDQABSOUWUTG-VWJOVIFZSA-N 488.753 7.606 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5CC(C)(C)CC[C@@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C 257358445 UMRPOGLIBDXFNK-DSIMVVOVSA-N 468.766 8.740 0 50 JKAA CCc1ccccc1Oc1ccc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c(Cl)c1 1776003432 PBAKCBXXYIYXOO-RXFWQSSRSA-N 462.977 6.440 0 50 JKAA COc1ccc(C(=O)Nc2sc(NC(=O)COc3cccc(C)c3C)nc2-c2ccccc2)cc1 1857799629 PBZZRFHYLSECAK-UHFFFAOYSA-N 487.581 5.705 0 50 JKAA CC(=S)N[C@@H](c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl 634468 MEVHRGCAWRPOQT-MRXNPFEDSA-N 457.231 5.851 0 50 JKAA O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)c1 1108996 JQAXFFDIOIPSMG-UHFFFAOYSA-N 462.303 5.252 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1Cl 1173057 IGJOQDHLCAFLQQ-UHFFFAOYSA-N 458.754 5.648 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1 2052385 OJQZHYCSHCEHCC-UHFFFAOYSA-N 461.543 5.506 0 50 JKAA COc1ccc(C(=O)CSc2nnc(CNc3ccccc3)n2-c2ccc(Cl)cc2)cc1 2544662 VAKZQIOKGHOHNX-UHFFFAOYSA-N 464.978 5.516 0 50 JKAA CC[C@@H](C)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 2770578 QXGYCIUOLZBUFT-OAHLLOKOSA-N 450.489 6.108 0 50 JKAA CCCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccccc2)c1 2861905 HZAFOFSUZIXBBP-SANMLTNESA-N 453.538 5.944 0 50 JKAA COc1ccc(C(=O)[C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)cc1 2882579 AMBRQMAZPADFQE-XMMPIXPASA-N 490.972 5.506 0 50 JKAA CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc1OC 2977679 XUSZVRWMLWWFEJ-DEOSSOPVSA-N 490.560 5.880 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)Nc2ccc(N(C)C)cc2)C1 2996684 RTXGJLAGIQFLKE-OAHLLOKOSA-N 451.567 5.583 0 50 JKAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCc1ccccc1Cl 8399537 YCMFUIGFWVMHJN-SXGWCWSVSA-N 467.772 5.219 0 50 JKAA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccc(Br)cc1 8431166 IDTQJOMDLVHDKK-CJJXOWLNSA-N 469.379 5.248 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)Nc3cccnc3)c3cc(Br)ccc3n2)cc1 8450751 QZUDAMKYYRPRQM-UHFFFAOYSA-N 460.375 6.654 0 50 JKAA Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)OCc4ccco4)cc32)cc1 8609546 FPTFSVQTUYJOOZ-UHFFFAOYSA-N 455.535 6.257 0 50 JKAA COCc1ccc(CN2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)o1 12027821 RSEXXRZDZNOJJG-UHFFFAOYSA-N 463.509 5.148 0 50 JKAA COc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2ccccc2C(F)(F)F)CC3)cc1Cl 12039464 CTNDNSQHLUOFKV-SFHVURJKSA-N 452.904 5.608 0 50 JKAA CO[C@H](C(=O)NCc1nc(-c2ccccc2NC(=O)CC2CCCC2)oc1C)c1ccccc1 12125290 JEKZRUFUNMTLHE-VWLOTQADSA-N 461.562 5.173 0 50 JKAA O=S(=O)(c1ccccc1Cl)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 12196849 DQYFRMJRLHFOIF-QFIPXVFZSA-N 492.062 5.393 0 50 JKAA COc1cc2c(cc1NC(=O)c1sc3nc(C(F)F)cc(C)c3c1N)oc1ccccc12 12649850 IFUVXORXBSCUGN-UHFFFAOYSA-N 453.470 6.285 0 50 JKAA O=C(C1CCC1)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCCc2ccccn2)C1 14980948 RHNCFDSTOPZEQZ-UHFFFAOYSA-N 484.621 6.106 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@@H](C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1 15446429 WPCUPMFUJBWUFE-UUOWRZLLSA-N 494.588 5.016 0 50 JKAA CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1 95559291 ONYWALXTZFPKAS-XHCCPWGMSA-N 499.548 7.521 0 50 JKAA in-vitro C[Si](C)(C)CCC[C@H](O[P@](=O)(OCC(F)(F)F)Oc1ccccc1)C(F)(F)F 195801168 CPFLXYRTNYNIRE-PGGUUEOZSA-N 452.404 6.818 0 50 JKAA C[C@H]1C[C@H](C)N(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)[C@H](C)C1 239439007 ZIAKGVSOTSNRHT-ZSOGYDGISA-N 476.930 5.816 0 50 JKAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5C[C@@]6(C)C[C@H]5CC(C)(C)C6)C4=O)cc3)sc2c1 245298115 XBLLGMLHFNXDKF-KZGFNGFISA-N 473.642 5.804 0 50 JKAA C[C@H](OC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccc(Br)c1)C(Cl)=C(Cl)Cl 253387557 UZMLTHKDUIBTGY-GDLCADMTSA-N 481.601 5.787 0 50 JKAA CC(=O)O[C@@H]1CCC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@]12OC(C)=O 257348035 AVMYLYDWLFJTGS-MAHWRFLISA-N 488.753 7.725 0 50 JKAA Cn1c(-c2ccc(Cl)cc2Cl)c([C@H]2c3ccccc3C(=O)N2CCO)c2ccccc21 334163625 YZKCQQVYIBYVCX-XMMPIXPASA-N 451.353 5.690 0 50 JKAA O=C(c1ccc(Br)o1)N1N=C(c2cccs2)C[C@@H]1c1ccccc1Br 408525713 WDCRLPFWEWPQFB-CQSZACIVSA-N 480.181 5.858 0 50 JKAA O=C1C[C@H](c2c(Cl)nc3sccn23)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415710 ZLBGIWUJXQXBDB-HNNXBMFYSA-N 450.926 5.665 0 50 JKAA C[C@@H](c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1 1772820550 IPESYYFOXATSFJ-IBGZPJMESA-N 497.624 5.021 0 50 JKAA COc1ccc(-c2noc([C@H](NC(=O)c3cc(-c4ccc5ccccc5c4)on3)C(C)(C)C)n2)cc1 1775975348 AHAOMANSZOGBQA-DEOSSOPVSA-N 482.540 6.071 0 50 JKAA Cn1cnc2c1CCC[C@@H]2C(=O)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 2325854111 OKMKQNQRKMHMBP-AWEZNQCLSA-N 454.905 5.198 0 50 JKAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc3ccccc3c(Br)c2OC)c1 1066900 MNJSUZNWXQCOMS-UHFFFAOYSA-N 461.743 5.865 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 1088243 HKUBEZKAHGVFQO-UHFFFAOYSA-N 469.488 5.444 0 50 JKAA CCOC(=O)c1c(NC(=O)c2oc3ccccc3c2C)sc(C(=O)Nc2ccccc2)c1C 1103703 JYCCOJUUUIHTJN-UHFFFAOYSA-N 462.527 5.792 0 50 JKAA Cc1cccc(C(C)C)c1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1117816 UNGHWYOAMBJQJP-UHFFFAOYSA-N 452.576 5.315 0 50 JKAA COc1ccc(Cl)cc1N(CC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 1141596 HCNMIMHTTXYNKE-UHFFFAOYSA-N 487.021 5.416 0 50 JKAA O=C(Nc1ccc(Cl)c(NC(=O)c2ccco2)c1)c1ccc(I)cc1 1183937 NOOXFQURACDNGH-UHFFFAOYSA-N 466.662 5.042 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 1476584 WZXXINQFOCCUHN-UHFFFAOYSA-N 470.385 5.675 0 50 JKAA CCOCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1 1770149 XSQICKYQGVFZFD-QGZVFWFLSA-N 454.519 5.230 0 50 JKAA Fc1cccc(Cl)c1Cn1ccc(NC(=S)N(Cc2ccccc2)Cc2ccccc2)n1 2732950 KYRFXKRRBWTFQZ-UHFFFAOYSA-N 464.997 6.123 0 50 JKAA CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccc(C)cc23)nc1C 2743867 TXCFDBMDQHRYOB-UHFFFAOYSA-N 473.598 6.528 0 50 JKAA CCOc1ccc(-c2c(C)sc(NC(=O)c3cc4cc(Cl)ccc4oc3=O)c2C(=O)OC)cc1 2794859 KTULESONDGZRDU-UHFFFAOYSA-N 497.956 5.921 0 50 JKAA CC[C@@H](Sc1nnc(Cc2cccc3ccccc23)n1C)C(=O)Nc1ccc(Br)cc1 2836180 ZXNDMGKKMWVFSZ-OAQYLSRUSA-N 495.446 5.831 0 50 JKAA COc1cc2c(cc1OC)[C@H](COc1ccc(C(C)C)cc1)N(C(=O)COc1ccccc1)CC2 3006839 AMPLPLAILTWHNR-SANMLTNESA-N 475.585 5.411 0 50 JKAA CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 6601762 HYUSSMRNVKEDBR-UPVQGACJSA-N 467.338 6.229 0 50 JKAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2ccccc2C(F)(F)F)O3)n1 11998446 VNIZJTRMMCPGAV-CQSZACIVSA-N 479.911 5.271 0 50 JKAA CC(=O)c1ccc(NC(=O)/C(=C/C=C\c2ccccc2)NC(=O)c2ccc(Br)o2)cc1 12380105 NBEYNYGRVSABRL-RHMYDDCWSA-N 479.330 5.211 0 50 JKAA O=C(O/C(=C/c1nc2ccccc2n1Cc1ccccc1Cl)c1ccccc1)c1ccccc1 13940264 KNRZHYHUQUNGAG-ZXVVBBHZSA-N 464.952 7.093 0 50 JKAA CSc1ncccc1C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1 14882312 UWHLMRNIBJIZLY-HSZRJFAPSA-N 479.671 5.101 0 50 JKAA CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 14980278 JZFSMVXQUWRSIW-BTJIZOSBSA-N 456.711 7.234 0 50 JKAA endogenous,in-man Cc1oc(-c2ccccc2NC(=O)CC2CCCC2)nc1CNC(=O)c1c(-c2ccccc2)noc1C 14982263 KZOHTTLBBJDTGH-UHFFFAOYSA-N 498.583 6.062 0 50 JKAA COc1ccc(CN2CCOc3c(cc(-c4ccc(SC)cc4)cc3OC)C2)c(OC)c1 14985710 OSFFMOKESZAJQN-UHFFFAOYSA-N 451.588 5.496 0 50 JKAA Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)c1 16361465 WBNKLEGGAKQYKR-UHFFFAOYSA-N 480.615 5.935 0 50 JKAA Cc1c(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)c(=O)n(-c2ccccc2)n1C 16392452 PDXUYXGSNAIGDT-UHFFFAOYSA-N 469.932 5.000 0 50 JKAA COc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)s1 17014978 MALCTERJIQRJDN-UHFFFAOYSA-N 490.566 5.429 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1Cl 19893745 WMGIWPHIRUBBIR-IFMALSPDSA-N 474.185 6.998 0 50 JKAA CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nccnc6c5)CC4)cccc3[nH]2)cc1 35923465 AVEVJMZJJJDOCI-UHFFFAOYSA-N 476.628 5.793 0 50 JKAA in-vivo c1ccc(C(OCCN2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)c2ccccc2)cc1 54074883 ZPJWZFLVKXZZHF-UHFFFAOYSA-N 484.669 5.498 0 50 JKAA c1ccc2c(c1)C1c3ccccc3C2c2c1c1c(c3ccccc23)C2c3ccccc3C1c1ccccc12 71782682 VXZNKAAQWIDZBO-UHFFFAOYSA-N 480.610 8.814 0 50 JKAA O=C(Cc1ccccc1)[C@H](C[C@H](C(=O)Cc1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1 108569047 DXEUWDLYSVPYCN-ISILISOKSA-N 488.583 5.998 0 50 JKAA c1ccc([C@H](NCc2cccc3ccccc23)[C@@H](NCc2cccc3ccccc23)c2ccccc2)cc1 115809365 XANGKRYJCUWBHS-ZPGRZCPFSA-N 492.666 8.355 0 50 JKAA CCOCC1=C(c2ccccc2)N(C2CCCCC2)C[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 239432774 WJXGFINEXFJDLP-IGYGKHONSA-N 479.664 7.365 0 50 JKAA Cc1ccc2nc(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)[nH]c2c1 253615103 YBTASYSZWGVCAL-NZCRBADDSA-N 478.721 6.431 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(S(C)(=O)=O)c(C(F)F)c1 1875272784 RZTIIWVBWWPASR-UHFFFAOYSA-N 489.544 6.157 0 50 JKAA O=C(N[C@H](c1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1)[C@H]1[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42 1875343269 GYVSDZXZJKVLFK-IOJNZIBQSA-N 492.368 6.612 0 50 JKAA CC[C@H]1C[C@H](Cc2nc(CCOC3CCCCC3)nn2-c2cccc(Br)c2)CCO1 1875348364 ONWKMBRAHHLTFE-NQIIRXRSSA-N 476.459 5.669 0 50 JKAA O=C(NCc1ccc(-c2ccc3ccccc3c2)cc1)N[C@@H]1Cc2n[nH]cc2[C@H](C(F)(F)F)C1 1875353188 XGBLJSVDTBAAMY-JTHBVZDNSA-N 464.491 5.690 0 50 JKAA CC(C)(C)c1cccc([C@H](NC(=O)c2cccc(CN3CCOCC3)c2)c2ccc(Cl)cc2)c1 1875356666 PKSAVPVFOZBVIN-HHHXNRCGSA-N 477.048 5.989 0 50 JKAA COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc4c(c3)ncn4C)CCC(=O)N2c2ccc(C)cc2)cc1 2325873429 HBFNWKOFOJFXGD-HOFKKMOUSA-N 468.557 5.013 0 50 JKAA COc1ccc([C@@H]2[C@H](C(=O)NCc3ccc4c(c3)[C@H](C)[C@H](C)O4)CCC(=O)N2c2ccc(C)cc2)cc1 2325873596 MLFJKMDHADQVDS-ZPLJABKUSA-N 498.623 5.689 0 50 JKAA Nc1c(C(=O)Nc2ccc(I)cc2)sc2nc(-c3cccs3)ccc12 1022819 FDDGIQUNWSYOHI-UHFFFAOYSA-N 477.352 5.464 0 50 JKAA CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1 1080501 WJPSDRUZNJETPO-AREMUKBSSA-N 452.558 5.979 0 50 JKAA Cc1ccc(-c2nn(CCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)cc1 1080785 ZOXKWLOCMOXFNO-UHFFFAOYSA-N 467.447 5.299 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)Cc2c(Cl)cccc2Cl)cc1 1163811 JAJLCESZAFGVBR-UHFFFAOYSA-N 481.376 5.271 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(Br)cc2)cc1 1193940 KYNLDSXSAQBKCQ-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA CC(C)(C)SC[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 1819019 PLATWQHIHRSRIB-CQSZACIVSA-N 471.258 6.212 0 50 JKAA O=C(O)[C@@H](Sc1nc2ccccc2nc1S[C@@H](C(=O)O)c1ccccc1)c1ccccc1 1908976 GEZJUJLDFZZQPG-BGYRXZFFSA-N 462.552 5.466 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)cc1 2694966 NYZLADWGPRHAES-UHFFFAOYSA-N 457.621 5.021 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cnn4c(C(F)F)cc(C5CC5)nc34)c2C(N)=O)C1 2780990 RXLPZVKGBWPMLE-LBPRGKRZSA-N 487.576 5.108 0 50 JKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc(Oc3ccccc3)c2)N1Cc1ccccc1 2861655 CXNJAZUFTUCNKQ-HHHXNRCGSA-N 477.491 6.470 0 50 JKAA Cc1ccccc1C(=O)N[C@H](Oc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3019112 YJBHVZNTZLVVGZ-OAHLLOKOSA-N 461.987 6.460 0 50 JKAA Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)N(CC3CCCCC3)C2)n1 11881120 OYXSNBFFGKOURS-RPWUZVMVSA-N 494.730 5.774 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(Cc2c[nH]nc2-c2ccccc2)CC1 12150895 VREJMUONSQROKD-AREMUKBSSA-N 484.669 5.734 0 50 JKAA COc1ccc(S(=O)(=O)N(Cc2ccc(OCc3ccc(F)cc3)cc2)Cc2cccnc2)cc1 12163636 OTRAVLHBFYCOMJ-UHFFFAOYSA-N 492.572 5.199 0 50 JKAA CC(C)COc1ccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)cc1 12382368 RBMULJKYMSLNAF-UHFFFAOYSA-N 463.237 5.597 0 50 JKAA CCCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c(C)n1 12466967 SYBJQJAVEVATKI-UHFFFAOYSA-N 450.558 5.384 0 50 JKAA Clc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN23)c(Cl)c1 13303785 DSZOOGFMXFRZJT-IRLDBZIGSA-N 474.185 6.998 0 50 JKAA CCc1ccc(CN2CCN(C(=O)c3cc(-c4ccccn4)nc4ccc(C)cc34)CC2)cc1 13321615 SPWZPVWQERTCMA-UHFFFAOYSA-N 450.586 5.126 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3n2)s1 16392329 DAEKQISUAYXCPA-UHFFFAOYSA-N 485.609 5.212 0 50 JKAA CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)O)c(-c2ccccc2Cl)c1)C(=O)O 25976623 OKLZPLSGGCLHBP-UHFFFAOYSA-N 476.997 6.547 0 50 JKAA Clc1ccc(Cl)c(/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)c1 100407899 JITMRSNGKWJQNQ-NJNXFGOHSA-N 476.226 7.508 0 50 JKAA Cc1cccc(C2=NN(c3nc(-c4ccc(Cl)cc4)c4ccccc4n3)[C@H](c3cccc(F)c3)C2)c1 170614144 MHJCMGYGUBJRIU-NDEPHWFRSA-N 492.985 7.753 0 50 JKAA COc1ccc2[nH]cc(CCN3C(=O)O[C@]4(C)CCC[C@](C)(CCC=C(C)C)O[C@]34C)c2c1 248151665 BUTUMPYYCCFCIX-VJGNERBWSA-N 454.611 6.352 0 50 JKAA COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)N2[C@H](C)CCC[C@H]2C)cc1Cl 253397599 HFBLTUNOKQFKHS-YTHNMZCWSA-N 488.009 5.208 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5OC([C@@H]6C[C@H](C)CN6C(C)=O)=C(C)[C@H]5[C@@]4(C)CC[C@H]32)C1 253499985 SUEGNJCEKLWPFO-OETUQXAYSA-N 495.704 6.037 0 50 JKAA biogenic CC[C@@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(OC)(OC)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257356224 GXUQKUXUEMLIPC-HSGDITSWSA-N 458.771 8.509 0 50 JKAA CC(=O)OC1=C2[C@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@H]2CC/C(=C(/C)OC(C)=O)[C@@]2(C)C1 257357166 MJXIWIJKKNWYBQ-ZGFLCFCVSA-N 458.595 5.609 0 50 JKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](Oc5ccccc5)CC[C@@H]4[C@@H]3CC(=O)[C@H]12 261490483 MWOKEIBFVFMCKD-FMNFENIMSA-N 452.635 6.081 0 50 JKAA Cc1cccnc1N(C(=O)c1ccc(Br)cc1)C(=O)c1ccc(Br)cc1 1775971096 WBLAAHHVYJRLNL-UHFFFAOYSA-N 474.152 5.402 0 50 JKAA CCC(C)(C)C1CCC(C(=O)NC[C@@H]2N(c3nc4c(F)cccc4o3)CCCC2(C)C)CC1 1875336863 OEZWFNWARAMQMO-AJTFCVKESA-N 457.634 6.321 0 50 JKAA O=C(N[C@H](c1ccccc1)C(F)F)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325861848 AIBSIYUSDMRSGP-RUZDIDTESA-N 469.495 5.278 0 50 JKAA C[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1C(F)(F)F)c1ccc(-c2ccccc2Cl)cc1 2325877315 OMXZZQCPXQYAGJ-LHSJRXKWSA-N 461.867 6.071 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1ccc(COc2ccc(I)cc2)o1 680047 UJDCANGSMVUQLZ-UHFFFAOYSA-N 453.663 5.369 0 50 JKAA O=C(Nc1cccc(Cl)c1)c1cccc(NC(=O)c2ccccc2I)c1 969778 RKQIVIGPFPNBDE-UHFFFAOYSA-N 476.701 5.449 0 50 JKAA Cc1c(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)c(=O)n(-c2ccccc2)n1C 998289 YKLCEPMWYNRLLN-UHFFFAOYSA-N 453.498 5.062 0 50 JKAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)nn4-c4ccccc4)cc3N2)c1 1059085 WDOBCYRPLMBIPC-TZIWHRDSSA-N 496.493 5.298 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 1099399 OORAWEWYULOYKS-UHFFFAOYSA-N 493.412 5.453 0 50 JKAA CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2cc(Br)ccc2OC(C)C)NC(=S)N1 1126674 AJVCQKLVVWXSFR-OAQYLSRUSA-N 488.451 5.285 0 50 JKAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccccc1 1170536 GUFOBGAGWDAUGS-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1ccc(OCc3ccccc3)cc1)N(C(C)=O)c1ccccc1-2 1184905 DMIXIFPJKZDQLX-VWLOTQADSA-N 470.554 5.284 0 50 JKAA CC1=CC(C)(C)N(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c2cc(C)c(C)cc21 1204239 DGJGKFZJTFLAEL-MHZLTWQESA-N 478.592 5.739 0 50 JKAA CCOC(=O)c1c(CN(CC)CC)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12 1233996 KRSUMUFFGXZMOF-UHFFFAOYSA-N 487.394 5.337 0 50 JKAA CC(C)c1ccc(NC(=O)C(Nc2ccc(C(C)C)cc2)(c2ccccc2)c2ccccc2)cc1 2105530 XSYDBVJTIHYSJX-UHFFFAOYSA-N 462.637 7.928 0 50 JKAA Cc1ccccc1C(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)c1 2342847 AZBDIJVHOAOXFI-UHFFFAOYSA-N 492.004 5.427 0 50 JKAA Cc1cccc2c(C(=O)Oc3ccc(Br)cc3)cc(-c3ccc(Br)cc3)nc12 2577078 ZMNALLPDMFPUIZ-UHFFFAOYSA-N 497.186 6.954 0 50 JKAA CSc1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 2843713 COAOLFVXGVIRDL-UHFFFAOYSA-N 475.035 5.513 0 50 JKAA COc1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccccc2F)cc1Cl 2871833 PYLQNGQWVSUESH-HSZRJFAPSA-N 463.892 5.961 0 50 JKAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 3105393 FHFYCNJBNWQPTM-UHFFFAOYSA-N 486.977 5.105 0 50 JKAA CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 6467610 XTEOJPUYZWEXFI-UHFFFAOYSA-N 475.636 5.073 0 50 JKAA in-vitro N=C1S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N1c1ccccc1C(F)(F)F 8867235 ZROBDLMNLUHIGD-ZQIGDAIESA-N 472.463 6.479 0 50 JKAA COc1ccc(CCCc2nnc(SCCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1C 9264435 VYRIWCXMYPODNV-UHFFFAOYSA-N 486.641 5.881 0 50 JKAA CCc1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3cccnc3)C2)cc1 9781642 BUJHADWDXOAXKQ-SSEXGKCCSA-N 469.592 6.852 0 50 JKAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1ccccc1C)CC2 12128451 SGGWEVQTPBTQDN-SXOMAYOGSA-N 460.643 5.019 0 50 JKAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cccc3ccccc23)cc1OCC1(C)COC1 12183157 KRRNDQXBZKLPGF-QHCPKHFHSA-N 475.585 5.085 0 50 JKAA O=C(c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1 13960933 DSXLAVDSMNILHY-UHFFFAOYSA-N 495.602 5.272 0 50 JKAA COCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(C)c1)C(=O)c1ccc2c(c1)OCO2 14883521 JHFKPAKWIINRBZ-UHFFFAOYSA-N 488.971 5.881 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)c3cccc(F)c3F)CC2)N(C)C(=O)c2ccsc2)c1 14952923 AQZNTRYCTMBDBG-XMMPIXPASA-N 498.595 5.271 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3ccc(C)cc3C)cc12 19912524 RJAWLMWGRHEHIK-UHFFFAOYSA-N 477.358 5.788 0 50 JKAA COc1cccc(CN[C@H]2CCc3c(sc4ncn(Cc5cc6ccccc6s5)c(=O)c34)C2)c1 20295008 WFBBBABATRCDQN-IBGZPJMESA-N 487.650 5.377 0 50 JKAA Cc1ccc(C(=O)c2ccc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)c(F)c2)cc1C 20394549 AOJPUULVUNSEPP-UHFFFAOYSA-N 495.392 5.398 0 50 JKAA O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 22358490 LBMNNAVFUQSIDG-NDENLUEZSA-N 474.321 5.106 0 50 JKAA COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1Br 25583062 ATCUOHJHVRZVGX-CYFREDJKSA-N 479.330 5.429 0 50 JKAA CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@]4(C)C[C@H](OC4=O)[C@]3(C)CC[C@]21C 31459237 HHQJBWYXBWOFJY-YLXTXNMFSA-N 454.695 6.684 0 50 JKAA biogenic,in-vitro CCc1ccccc1-c1cc(-c2ccccc2CC)c(-c2ccccc2CC)cc1-c1ccccc1CC 71782710 CXWCQTCZVUUYFK-UHFFFAOYSA-N 494.722 10.604 0 50 JKAA COc1cccc2c1O[C@@H](c1ccc(OCc3ccccc3)cc1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 226481711 YFNZKWYAWUMUAS-FIBWVYCGSA-N 496.994 7.170 0 50 JKAA COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1ccccc1 242495108 FUYBLUSUWGRSTE-CZSZKKDXSA-N 479.989 5.148 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 245312344 UOCPEYAAYOJILM-NXNJFABFSA-N 486.930 5.041 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@@H](c1cc3ccccc3nc1N(C)C)c1cn(C(C)C)c3cccc(c13)N2 263586171 QVQZYXYGTRTSNK-VWLOTQADSA-N 479.584 5.037 0 50 JKAA biogenic Cc1ccc(C)c(NC(=O)[C@@H]2C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)c1 1775974980 AKTOJYNEIUTHGP-VSGBNLITSA-N 493.651 7.323 0 50 JKAA FC(F)(F)Cn1nc(-c2ccnc(Sc3nc4ccccc4[nH]3)c2)nc1[C@@H]1CCc2ccccc21 1875346807 BWNOCMRULBAXTK-GOSISDBHSA-N 492.530 6.008 0 50 JKAA COC(=O)c1scc(-c2ccccc2)c1NC(=O)C1c2ccc(Cl)cc2-c2cc(Cl)ccc21 1875346890 ODLAHJMTJMTYEU-UHFFFAOYSA-N 494.399 7.260 0 50 JKAA O=C(Nc1ccccc1NC12CC3CC(CC(C3)C1)C2)c1cc(-c2nn[nH]n2)cc2ccccc12 2325852847 WBDRBTPCCCBBER-UHFFFAOYSA-N 464.573 5.653 0 50 JKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(c5ccccc5)CC4)cc3n2)s1 654223 VMVTXLQAQBTHOI-UHFFFAOYSA-N 485.535 5.001 0 50 JKAA COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 990471 MECJNBWIBDUMNA-UHFFFAOYSA-N 458.297 5.294 0 50 JKAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1C 1064715 CGESRVZZBMATSY-UHFFFAOYSA-N 471.797 5.394 0 50 JKAA COc1cc(NC(=O)COc2ccccc2Cl)ccc1NC(=O)c1cc2ccccc2o1 1065035 POULIRKLJPTYFW-UHFFFAOYSA-N 450.878 5.365 0 50 JKAA CCOc1ccc(-c2cc(C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)c3ccccc3n2)cc1 1113408 GPWPAXRNUIIAOR-UHFFFAOYSA-N 484.508 5.126 0 50 JKAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1 1166157 GNOXHFQFRNHVKM-UHFFFAOYSA-N 450.281 6.709 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)cc2)cc1 1436508 JQMIVZUHQIODRH-UHFFFAOYSA-N 489.544 6.682 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nnc2-c2ccc(Cl)cc2)cc1 1800774 BDLMUUBDUBLLTG-UHFFFAOYSA-N 483.424 6.589 0 50 JKAA O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccccc1-c1ccccc1 2227200 ISHFQFCIUBOYOX-UHFFFAOYSA-N 497.023 6.986 0 50 JKAA O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F 2564891 RYLHNOVXKPXDIP-UHFFFAOYSA-N 488.771 6.530 0 50 JKAA biogenic,in-vitro Clc1ccc(-c2nc(-c3ccc(I)cc3)[nH]c2-c2ccc(Cl)cc2)cc1 2839588 QYSYDXFWXKQUPW-UHFFFAOYSA-N 491.159 7.322 0 50 JKAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C 2881211 AQOANKHRPZQBNC-UHFFFAOYSA-N 470.904 5.106 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)sc(C)c1C 2889388 NFXDHCYUMAEJPQ-UHFFFAOYSA-N 461.634 5.074 0 50 JKAA COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)[C@@H](C)Oc1ccccc1 2907266 XIKVIRNHCDDVCF-CQSZACIVSA-N 487.339 5.438 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccccc1F 2952905 ZZZZSOUGOPDSEJ-AWEZNQCLSA-N 499.620 5.001 0 50 JKAA CCOc1ccc(C)cc1-c1cc(C)cc(-c2cc(C)cc(-c3cc(C)ccc3O)c2OCC)c1O 3122205 SNFYMHGXYNMCNX-UHFFFAOYSA-N 482.620 8.130 0 50 JKAA CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@@H](C(=O)O)O3)ccc(C(C)=O)c1O 4172316 FGGYJWZYDAROFF-DEOSSOPVSA-N 498.572 5.156 0 50 JKAA in-man O=C(Nc1ccc(I)cc1)c1cc(-c2cccs2)nc2ccccc12 4423445 LGKDBUQZKXOWJO-UHFFFAOYSA-N 456.308 5.820 0 50 JKAA O=C1N/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1ccc(Br)cc1 8399242 BPXSAFCBIALWPX-VCHYOVAHSA-N 492.156 6.109 0 50 JKAA COc1ccccc1CCN[C@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 12003508 ZKXFSIRKRSTKSJ-FQEVSTJZSA-N 494.060 5.052 0 50 JKAA Cc1ccsc1C(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 12133660 LGQLKVTZXAWSSN-HXUWFJFHSA-N 491.634 6.141 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2ccccc2F)CC1 12279338 QORXKAMQIRXOEE-DEOSSOPVSA-N 454.973 5.668 0 50 JKAA C[C@H](C(=O)c1ccccc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 12383382 FHUXCSWUJDKAFP-RXYZOABWSA-N 463.327 5.470 0 50 JKAA O=C(NC(NCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1 12428701 UBFVUZFVCAEUSC-UHFFFAOYSA-N 468.869 5.697 0 50 JKAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 14537111 FSUIZXKBUWAKIH-UHFFFAOYSA-N 495.623 5.085 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(C(=O)/C=C/c1cccs1)C2 14972041 NSXBGPIKCIGUQT-HYGBKTPJSA-N 461.583 5.326 0 50 JKAA COc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 16448271 GLGJSWDHCKRITG-JOCHJYFZSA-N 465.594 5.262 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2Cl)cc1 25572920 IKNGCLVDSDMZOW-RBBKRZOGSA-N 457.730 6.484 0 50 JKAA CCCc1c(OCCCOc2ccc(Sc3ccccc3C(=O)O)cc2)ccc(C(C)=O)c1O 45068686 CQUUSOVGUOZZPU-UHFFFAOYSA-N 480.582 6.245 0 50 JKAA CC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3=C(c2ccccc2)c2ccccc2)cc1 169302383 ZJYBFWAHBKJZAT-ACWWYGLDSA-N 463.533 5.463 0 50 JKAA COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1cccc(F)c1 245343365 MZZAUGGYZKUCDU-CZSZKKDXSA-N 497.979 5.287 0 50 JKAA Cc1ccccc1-c1csc2c(O)nc(N3CCC[C@H](C(=O)N[C@@H]4CCCC[C@H]4C)C3)nc12 253496384 YOTUHFMMCNRKFC-LVCYWYKZSA-N 464.635 5.284 0 50 JKAA C[C@@H]1CCCC[C@@H]1OC(=O)Nc1ccc(Cc2ccc(NC(=O)O[C@@H]3CCCC[C@H]3C)cc2)cc1 254287987 PZGLNYOOHRUUDU-VCKVZLKQSA-N 478.633 7.532 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)COc2ccccc2Cl)cc1F 1775964732 AHSPKHULZXBAHN-UHFFFAOYSA-N 479.939 5.426 0 50 JKAA Cc1cc(Oc2ccc(CNC(=O)c3cc(-c4ccc(OC(C)C)c(C)c4)on3)cc2)ccc1Cl 1857800535 CKXMPLMXJMRITO-UHFFFAOYSA-N 490.987 7.121 0 50 JKAA O=C(NCc1ccc2nc(O)oc2c1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302610 YSOSBDNRGUHOKQ-DEOSSOPVSA-N 489.403 5.038 0 50 JKAA COc1ccc(C2(CNS(=O)(=O)c3ccc(C(F)(F)C(F)(F)F)cc3)CCCCC2)cc1 1875343425 IKSLWNUGVJKOLA-UHFFFAOYSA-N 477.495 5.530 0 50 JKAA CC1(C)C[C@@H](NC(=O)Nc2cccc(C(=O)N3CCc4ccccc43)c2)CN1Cc1ccccc1 2325850007 IXKVNBMTQQHVBA-RUZDIDTESA-N 468.601 5.064 0 50 JKAA O=C(Nc1ccc(Cn2cc(Br)cn2)cc1)c1ccc(COc2cccc(Cl)c2)o1 650749 NXYJBHFPOUAAPE-UHFFFAOYSA-N 486.753 5.772 0 50 JKAA CCCc1cc2c(=O)n(NC(=O)c3ccc(COc4ccccc4Cl)cc3)c(C)nc2s1 655280 PLIQUMWUMMZSKF-UHFFFAOYSA-N 467.978 5.335 0 50 JKAA CC(C)OC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3Br)o2)cc1 659150 UCXXQILRVIAIRZ-UHFFFAOYSA-N 458.308 5.439 0 50 JKAA O=C(NCc1cccs1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 866833 XUBJJNOXEDIONN-ZBFHGGJFSA-N 475.323 5.842 0 50 JKAA COc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)cc1OC 1073856 NNLXBWUABQGEJL-UHFFFAOYSA-N 464.319 5.329 0 50 JKAA CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1 1834445 IZBHKQDWHYYPLJ-UHFFFAOYSA-N 477.033 6.498 0 50 JKAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1 2087457 CFIDGDDGUOKDPO-UHFFFAOYSA-N 490.375 5.163 0 50 JKAA aggregator CC(C)OC(=O)c1c(NC(=O)c2csc3c2CC[C@H](C)C3)sc2c1CC[C@H](c1ccccc1)C2 2105072 NZYBNHISLIRTBE-HKUYNNGSSA-N 493.694 7.024 0 50 JKAA O=C(C[C@@H](c1ccccc1)[C@@H](Cc1ccccc1)C(c1ccccc1)c1ccccc1)c1ccccc1 2173532 YJQROHNXUDPIIV-SZAHLOSFSA-N 480.651 8.734 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3sc4c(c3c2=O)CCCC4)cc1 2261294 UQZCUHUSEKGHPY-UHFFFAOYSA-N 489.666 5.982 0 50 JKAA CCOC(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)n2cnc(-c3ccccc3OC)cc12 2519873 BSLDQVHADVHUGM-UHFFFAOYSA-N 483.446 5.458 0 50 JKAA C[C@@H](Sc1nc(-c2ccccc2)nc2ccccc12)C(=O)Nc1ccccc1C(F)(F)F 2835757 WMXWEKSNHZCUDP-OAHLLOKOSA-N 453.489 6.435 0 50 JKAA Cc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2860619 AZFCPFYITHFLOX-HSZRJFAPSA-N 459.885 5.229 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(CSCc3ccccc3Cl)n2C)cc1 2884792 SRHIWOHPJUCJFX-UHFFFAOYSA-N 463.028 5.031 0 50 JKAA CSc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc1 14979467 FLJMIABZNJIWEN-JOCHJYFZSA-N 468.692 5.412 0 50 JKAA COc1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c2ccccc12 15015472 IHSOSXJCNUTCEA-HXUWFJFHSA-N 481.375 5.688 0 50 JKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC(c2nc3ccccc3[nH]2)CC1 19111289 DJDSGUIMOBXUJD-UHFFFAOYSA-N 450.926 5.288 0 50 JKAA COc1ccc(CCNC(=O)c2cc(-c3ccccn3)nc3c(C)c(Cl)ccc23)cc1OC 20295545 MQXQPCJCWYHFBX-UHFFFAOYSA-N 461.949 5.248 0 50 JKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OC(=O)C(c4ccccc4)c4ccccc4)cc3)C(=O)[C@H]2C1 239425832 VHXCHNLKHPGYIW-WVQWTBLQSA-N 453.538 5.350 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](CO)[C@H]([C@@]3(C)CC[C@@H](OC(C)(C)C)C[C@]3(C)O)CC[C@]12C 248231065 AKVZSVSINCDHPZ-QTSNMNMHSA-N 478.802 7.625 0 50 JKAA C[C@H](NC(=O)OC(C)(C)C)c1ccccc1OCc1cc(-c2cccc(F)c2F)ccc1F 2325865849 SJSLSKSQKNPVAZ-INIZCTEOSA-N 457.492 6.936 0 50 JKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2cnc(-c3ccc(OC)cc3OC)cc12 633269 UQOVKPDAQPCIKB-UHFFFAOYSA-N 480.520 5.579 0 50 JKAA Cc1cccc(C)c1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O 667233 VEBSCVIZMXGCBF-UHFFFAOYSA-N 458.967 5.154 0 50 JKAA CCCC(=O)Nc1c(C(=O)N[C@H](C)Cc2ccccc2)sc2nc3c(cc12)COC(C)(C)C3 1060121 BMRJJXIUMMLHOS-MRXNPFEDSA-N 465.619 5.247 0 50 JKAA O=C(/C=C/c1c(F)cccc1Cl)N1CCCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1 1112894 KMLPCMMENLSEHB-GFULKKFKSA-N 465.327 5.059 0 50 JKAA CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 1118420 DELPQMZLNMANQO-UHFFFAOYSA-N 466.607 5.755 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 1128269 ZOEYAWIFWKVUBF-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 1139773 JIDHTCNOEYOZJR-UHFFFAOYSA-N 456.995 5.095 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)c1 1182686 KHOXWAVOXNVFQZ-UHFFFAOYSA-N 475.570 5.564 0 50 JKAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2ccc(Br)cc2)o1 1206230 FYDHQLATGFUBHR-UHFFFAOYSA-N 460.287 6.165 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(F)c3)n2-c2ccc(Cl)cc2)cc1 1245874 FOONCIILJUDLJU-UHFFFAOYSA-N 482.968 5.775 0 50 JKAA COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1 1910570 IPEMCIBPDYCJLO-UHFFFAOYSA-N 491.628 6.806 0 50 JKAA in-vitro CSc1cccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)c1 2887691 OEWGUGFDLVQTDG-UHFFFAOYSA-N 481.426 5.549 0 50 JKAA O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccc(Cl)cc1Cl 2979774 CAIUUOBQNCSDNM-UHFFFAOYSA-N 452.124 7.361 0 50 JKAA O=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccccc4)cc3)CCCCC2)cc1)c1ccccc1 4017312 DFVQRGHHTFROCJ-UHFFFAOYSA-N 476.572 7.375 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)c(OC)c1OC 12420155 CACBMNBJBXVPSR-MUUNZHRXSA-N 453.538 6.145 0 50 JKAA CSc1ccc([C@@H]2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1 16447899 MCTQKPOJHYGEFI-AREMUKBSSA-N 473.573 6.006 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1 20784033 JMGNWAWVAOAAEZ-QFIPXVFZSA-N 456.540 6.172 0 50 JKAA COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c(OC)c1OC 25783003 WQNVAAURHQRFKK-NBGIEHNGSA-N 450.922 5.608 0 50 JKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1cccs1)O2 33928163 WCZGWZLADYMLCP-XUZZJYLKSA-N 461.384 6.906 0 50 JKAA CC(C)(C)OC(=O)N1CCC([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1 35629873 RFNIKSZJOGGMPH-XMMPIXPASA-N 494.588 5.016 0 50 JKAA Cc1ccc2nc(CC[C@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C)[nH]c2c1 118915781 YBTASYSZWGVCAL-SYQHEAPPSA-N 478.721 6.431 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc4ccccc34)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)c(F)c1 229954725 MHLNKFGUIRISRN-ISJGIBHGSA-N 472.903 5.683 0 50 JKAA O=C([C@H](Cc1ccccc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1c2ccccc2Sc2ccccc21 239439012 ZICNLPYUTLVRCI-LGVFNWMJSA-N 482.605 5.602 0 50 JKAA COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@H](c3ccccc3)C(=O)[C@H]2c2ccccc2)cc1 245232419 VSSKKPICNJFIMN-GCXHJFECSA-N 463.577 6.226 0 50 JKAA C[C@H](c1nnc(SCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)n1-c1ccc(Cl)cc1)N(C)C 248328877 CEQQZWPCJOLDFZ-XKPFWTEKSA-N 476.090 5.063 0 50 JKAA COc1ccc(CCOc2ccc([C@H]3CC(=O)Oc4c3c(C)cc3oc(=O)c5c(c43)CCC5)cc2)cc1 263585250 GSDDWWPQQBKOQK-RUZDIDTESA-N 496.559 5.661 0 50 JKAA biogenic O=c1c(Cl)c(NCc2ccc(Cl)cc2)cnn1Cc1ncc(C(F)(F)F)cc1Cl 263639910 OEWJSTCCIBWZDG-UHFFFAOYSA-N 463.674 5.278 0 50 JKAA COc1ccc([C@@H](CC(=O)NCCc2c[nH]c3ccc(OC)cc23)c2ccc3cccnc3c2O)cc1 1848443100 VKEMIMWBQGQJHF-RUZDIDTESA-N 495.579 5.320 0 50 JKAA CN(C)c1ncc(Br)c2c1CN(C(=O)C(C)(C)Cc1ccc(C(F)(F)F)cc1)CC2 1875347947 ZGZDXIKWVDMWHY-UHFFFAOYSA-N 484.360 5.083 0 50 JKAA C[C@H](NC(=O)N[C@H](C)c1ccc(Cl)c2ccccc12)c1ccc(OCC(F)(F)F)cc1 1875357994 FBXFUPZNVHHPRX-LSDHHAIUSA-N 450.888 6.556 0 50 JKAA O=C(N[C@@H](CCc1ccc(F)cc1)c1ccccc1)c1cncc(-c2ccc3c(c2)CCO3)c1 2325873266 ALWWNFNZEHRUGG-MHZLTWQESA-N 452.529 5.927 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccc(Cl)cc3)n2)cc1 890685 AVCBVKTTYRLGKK-UHFFFAOYSA-N 467.900 5.233 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 1162160 KQZFJEBQXFWTPN-UHFFFAOYSA-N 499.858 5.373 0 50 JKAA O=C(COc1ccccc1Cl)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 1162830 DEASUELZLRWVQH-UHFFFAOYSA-N 498.922 5.950 0 50 JKAA FC(F)(F)c1cccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1 1804774 RFOUAVSAGILLGY-UHFFFAOYSA-N 491.336 6.403 0 50 JKAA COc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1C 2064420 VFWHUICOJGVIOH-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA OC(CCCCCCC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 2172724 NIIOTAYIHRILKR-UHFFFAOYSA-N 450.622 7.199 0 50 JKAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl 2585874 JBFKUGQWZXNAMM-NRFANRHFSA-N 456.325 6.048 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 2736686 YHMOFJQJGLFTFQ-HNNXBMFYSA-N 469.393 7.190 0 50 JKAA CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 2759607 ZNKPDXVLZHWOSS-UHFFFAOYSA-N 494.012 7.195 0 50 JKAA O=C(N[C@H](c1ccccc1)c1ccccc1Br)c1c(F)c(F)c(F)c(F)c1F 2828584 VIIVMHJSEXUSLR-LJQANCHMSA-N 456.208 5.664 0 50 JKAA Cc1ccc(CNC(=O)CSc2nc3ccc(NC(=O)c4cccc(C)c4)cc3s2)cc1 2836302 BMTHCHUDAJYZNX-UHFFFAOYSA-N 461.612 5.574 0 50 JKAA Cc1ccc(CN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)cc1 2859512 JNRKZXBXFXAVGN-DEOSSOPVSA-N 488.381 6.226 0 50 JKAA COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(C(C)(C)C)cc1 2903034 KCNYZUBNGXTGKC-UHFFFAOYSA-N 471.384 6.804 0 50 JKAA Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 2917902 AEUQFUDGYKFXKT-BJKOFHAPSA-N 461.352 6.106 0 50 JKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc(Cl)cc1Cl 2980606 BPHOUGYASQOCHT-UHFFFAOYSA-N 450.343 6.160 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1 2985490 XSYKCTOZFBQODU-UHFFFAOYSA-N 461.612 6.187 0 50 JKAA O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(Cl)cc1Cl 2999261 NXEVOGJNOACXFZ-UHFFFAOYSA-N 475.220 6.152 0 50 JKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)COc3ccc(Cl)cc3C)C2)n1 12037188 QLVGTAGIIJSVBQ-IBGZPJMESA-N 453.945 5.338 0 50 JKAA Cc1ccc([C@H]2Cc3c(C(=O)N(C)Cc4ccon4)c(=O)cc(C)n3-c3ccccc3S2)s1 12047849 FLXNNKDMGZLYGW-HSZRJFAPSA-N 477.611 5.166 0 50 JKAA CO[C@@H](C(=O)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1)c1ccccc1 12245346 GZCBVAZUZZBJRY-SHQCIBLASA-N 464.569 5.299 0 50 JKAA C[C@@H](NC(=O)/C(=C\c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1)c1ccccc1 12383823 PWUOQUUMQUDVEC-HKSLHJNNSA-N 473.576 5.980 0 50 JKAA CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F 13985547 QFLNTQDOVCLQKW-UHFFFAOYSA-N 460.326 5.130 0 50 JKAA investigational COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(CCCc1ccccc1)CC2 14536875 QWXACSQYEOUPBB-UHFFFAOYSA-N 499.655 5.108 0 50 JKAA Cc1c(C(=O)N(Cc2ccc(OC[C@@H]3CCOC3)cc2)Cc2cccnc2)[nH]c2ccc(Cl)cc12 14975323 BKGMMALMAGDMAG-JOCHJYFZSA-N 490.003 5.783 0 50 JKAA CCOc1ccc(/C=C(\NC(=O)c2cccc(Br)c2)C(=O)N2CCCCCC2)cc1 15684933 YXYYMWNSIFHHGX-JWGURIENSA-N 471.395 5.021 0 50 JKAA Fc1ccc(-c2csc3ncnc(N4CCN(C5c6ccccc6-c6ccccc65)CC4)c23)cc1 19682030 GORJZIGYGWGRPV-UHFFFAOYSA-N 478.596 6.389 0 50 JKAA CCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)nnc1-c1csc(C)c1 20563091 MKYQXYLSHSUBHM-UHFFFAOYSA-N 490.676 5.183 0 50 JKAA O=C(c1ccccc1)[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN12 33700507 GVQLYIVPLCTOBA-REWPJTCUSA-N 467.750 5.855 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(Br)cc2)cc1 34705407 QXLWPYMVQRHKOI-UNMCSNQZSA-N 492.175 7.137 0 50 JKAA C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 36371971 QSEBTTYLHXQXSF-HYXNBOCESA-N 480.604 6.988 0 50 JKAA CCCC[Sn](CCCC)(CCCC)CN(CCCN)C(=O)OC(C)(C)C 206550792 IXXRAKGOXZKYBH-UHFFFAOYSA-N 477.322 5.961 0 50 JKAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@H](c1coc3ccccc3c1=O)CC(=O)O2 253411218 OILROCFKEOHUJO-IBGZPJMESA-N 450.446 5.316 0 50 JKAA biogenic CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@]12C 257372863 PDMSRLCGHWRZSD-WTJGVHKJSA-N 477.649 5.238 0 50 JKAA COc1ccc([C@H](CC(=O)NCCc2c[nH]c3ccc(OC)cc23)c2ccc3cccnc3c2O)cc1 1848443101 VKEMIMWBQGQJHF-VWLOTQADSA-N 495.579 5.320 0 50 JKAA C[C@H](CCC(=O)NC[C@H]1C[C@H]2C=C[C@H]1C2)[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 1857525627 QEOLYXWMRHYDGQ-SBXFYEPFSA-N 497.764 5.722 0 50 JKAA C[C@@H](C(=O)Nc1nnc(-c2cccc(C(F)(F)F)c2)s1)c1ccc(Br)cc1 1875303292 LGUDICIGHMELFH-SNVBAGLBSA-N 456.287 5.729 0 50 JKAA CCc1cc(-c2nc(-c3ccc(N4CCC(O)CC4)cc3)nn2[C@@H](C)c2ccncc2)sc1C 1875348822 DFLNSMRZDUZMFF-SFHVURJKSA-N 473.646 5.510 0 50 JKAA CC(C)(Cc1ccccc1)Cc1nc(-c2ccc3ccccc3c2)nn1C1CCS(=O)(=O)CC1 1875348904 GVZVDCSMVMMCCV-UHFFFAOYSA-N 473.642 5.659 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)Nc1ccc(C)c(NC(=O)Nc2cc(Cl)ccc2C)c1 641772 GHRGZERABWJABJ-UHFFFAOYSA-N 457.361 7.207 0 50 JKAA CCOc1ccc(CC(=O)Nc2c(C(=O)c3ccc(OC)cc3)oc3ccccc23)cc1OCC 719748 VIYDFPIJHRHSJZ-UHFFFAOYSA-N 473.525 5.651 0 50 JKAA Cc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 824478 QODDFUKXZRXSFF-UHFFFAOYSA-N 470.594 5.951 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 844700 DYDLOWGVDJCVOV-XMMPIXPASA-N 484.621 5.355 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)cc1 980198 PGWOUAWSLNTPIC-UHFFFAOYSA-N 491.440 5.151 0 50 JKAA Cc1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1Cl 1056778 PHADKCIKAVBINV-UHFFFAOYSA-N 456.178 5.013 0 50 JKAA Cc1c(Cl)cccc1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 1104022 RQYFXPSCMHAATB-UHFFFAOYSA-N 497.831 5.785 0 50 JKAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)cc2)n1 1182631 PYXZWXAGILNURT-HSZRJFAPSA-N 490.610 5.058 0 50 JKAA CCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1 2767032 BJCWYRWWMLPPAF-UHFFFAOYSA-N 454.482 5.450 0 50 JKAA Clc1cccc(OCc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)c1 2804579 VKFIGHAJYNPGFD-UHFFFAOYSA-N 452.905 5.363 0 50 JKAA O=c1c2ccccc2nc(CSc2ncnc3ccccc23)n1-c1ccc(Cl)c(Cl)c1 2995181 NLQBGJJHCWPGBT-UHFFFAOYSA-N 465.365 5.928 0 50 JKAA CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC2 8454385 PYIPPYVIMQKOII-HNNXBMFYSA-N 456.391 5.905 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(C)ccc2OC32CCN(Cc3ccccc3)CC2)cc1 9307741 XYTOZJVLVMHAAC-MHZLTWQESA-N 453.586 5.539 0 50 JKAA O=C(Cc1ccc(F)cc1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 11791063 GKJDTDPTZFBWOE-UHFFFAOYSA-N 472.535 5.753 0 50 JKAA CCOC(=O)N1CCC(N2CCC[C@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)CC1 12149381 AQSJQIIBBLREIJ-NRFANRHFSA-N 489.595 5.145 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccc(C)s3)CC2)c1 12185037 AGZGACPMXXKKKL-JOCHJYFZSA-N 484.691 5.297 0 50 JKAA CC(=O)Oc1ccc(/C=C/c2ccc3cccc(OCc4ccccc4)c3n2)c(OC(C)=O)c1 12379987 LWUSBWUXGZJUGO-SDNWHVSQSA-N 453.494 5.835 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccc(C)cc3)CC2)c1 12452275 XAFWQXPUYDBKSH-RUZDIDTESA-N 478.662 5.235 0 50 JKAA O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 20522477 UVUCEFFMTRFLDP-UHFFFAOYSA-N 456.977 5.345 0 50 JKAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(SC)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230034583 MBIOULGFXPJTOP-ISJGIBHGSA-N 474.582 5.248 0 50 JKAA CN(CCc1cnn(C)c1)c1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 252511701 JUYRWVCMPPUGNO-PGWJBFNOSA-N 465.041 5.551 0 50 JKAA C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@@H]3[C@H]1CC[C@H]2OC(=O)c1ccccc1 254287234 QSEBTTYLHXQXSF-ZINGTYBWSA-N 480.604 6.988 0 50 JKAA COc1ccc(-c2cc3ccccc3c(-c3c(O)c(-c4ccc(OC)cc4)cc4ccccc34)c2O)cc1 642771762 AHWULKUPHJNJHQ-UHFFFAOYSA-N 498.578 8.422 0 50 JKAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 659806 VGKCQWCRMIAMBO-UHFFFAOYSA-N 452.576 5.354 0 50 JKAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4SC)c(Cl)c3N2)cc1 675026 PPEIPNWONOEWKL-NVXWUHKLSA-N 496.942 6.180 0 50 JKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 1075763 SZDJTFYGHXJICH-IBGZPJMESA-N 458.624 5.171 0 50 JKAA Cc1cccc(NC(=O)CSc2nc3scc(-c4ccco4)c3c(=O)n2-c2ccccc2)c1 1098249 IXUITBMYRAUFHY-UHFFFAOYSA-N 473.579 5.746 0 50 JKAA CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 1907665 LXLQOSVRHSCFLC-AOMKIAJQSA-N 467.518 5.430 0 50 JKAA biogenic COC(=O)c1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc1 2094915 SXRBGGZRIROFAR-HSZRJFAPSA-N 470.554 5.429 0 50 JKAA CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1ccc(OC(F)F)c(OC)c1 2114546 FITCXCXJVWZTCJ-UHFFFAOYSA-N 481.904 6.108 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1Cl 2244399 ZSLJBKAUHJPPIU-UHFFFAOYSA-N 468.003 6.061 0 50 JKAA CCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cccc23)cc1 2578204 NWQMLHVPVKUWAU-UHFFFAOYSA-N 488.381 6.575 0 50 JKAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(-c2ccccc2)cc1 2843989 SILOOUZEGQBQDA-UHFFFAOYSA-N 485.996 6.386 0 50 JKAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c(C)c1 3142370 QAEOQOHXUDVKEG-MRXNPFEDSA-N 465.233 5.370 0 50 JKAA COc1ccc([C@H](OC(=O)N[C@H](O)C(Cl)(Cl)Cl)P(=O)(OC(C)C)OC(C)C)cc1 3185572 ZDGIJDUGLZAVLK-HUUCEWRRSA-N 492.720 5.152 0 50 JKAA COc1cccc(C(=O)Oc2ccc(OC(=O)c3cccc(OC)c3)c(C3CCCCC3)c2)c1 8427498 QSPWAHQANURPLC-UHFFFAOYSA-N 460.526 6.190 0 50 JKAA Brc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 8439912 LVKZOTJPFAJHLM-FXAWDEMLSA-N 490.220 6.515 0 50 JKAA COc1cc(CN(Cc2ccccn2)C(=O)Cc2ccsc2)ccc1OC1CCCCCC1 12052504 MUGWDJFTAMAPKU-UHFFFAOYSA-N 464.631 6.025 0 50 JKAA O=S(=O)(c1cccs1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12217752 NADZPRHWKNNGSU-UHFFFAOYSA-N 482.602 5.295 0 50 JKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)Cc3c(C)noc3C)CC2)c1 12331035 UXCFDPHRZSQWRI-UHFFFAOYSA-N 467.573 5.068 0 50 JKAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCCC1=CCCCC1)C3 12457067 QMQGSSCCFBKWIU-OAQYLSRUSA-N 463.647 5.047 0 50 JKAA Cc1cc(Cl)ccc1O[C@H](C)c1nnc(SCc2cccc(Br)c2)n1C 14089397 GLPNQVLZGNKNTI-CYBMUJFWSA-N 452.805 5.972 0 50 JKAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)Nc5ccc6c(c5)OCO6)cc4c3)CC2)c(C)c1 14880720 OCYMSYYAWSBYSH-UHFFFAOYSA-N 498.579 5.514 0 50 JKAA O=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)N[C@H](c1ccccc1)c1ccncc1 14987259 YJHXOYYHMUNUGE-ROJLCIKYSA-N 489.619 5.626 0 50 JKAA CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(-c2cccc(Cl)c2)nc2ccccc12 20191773 YRMAZUGBKNLKMD-UHFFFAOYSA-N 464.974 6.608 0 50 JKAA COc1ccc2cc(CN(C(=O)c3ccccc3F)C3CC3)c(N(C)Cc3csc(C)n3)nc2c1 39387932 RQMRIJBJKDRMKQ-UHFFFAOYSA-N 490.604 5.589 0 50 JKAA c1ccc(CN2CCN(c3ncnc4scc(-c5ccc(-c6ccccc6)cc5)c34)CC2)cc1 54596615 PIXMRJMMBWHQHV-UHFFFAOYSA-N 462.622 6.348 0 50 JKAA CC1=C(C)Cc2c(c(-c3ccccc3)c3c(c2-c2ccccc2)C2c4ccccc4C3c3ccccc32)C1 55027601 ROAMXVOTPNSWPS-UHFFFAOYSA-N 486.658 9.443 0 50 JKAA Cc1ccc(C)c(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1 55108408 RWFWVVYYUYGXOO-UHFFFAOYSA-N 464.038 5.857 0 50 JKAA CN1CCCC[C@@H](n2cc(C(=O)c3ccccc3I)c3ccccc32)C1 95705005 GSXZMBIYSUZVEW-MRXNPFEDSA-N 458.343 5.134 0 50 JKAA in-vitro Cc1ccccc1-c1cc(C(=O)NCCc2coc(-c3ccccc3)n2)c2cnn(C(C)C)c2n1 116491192 VBQKOZSRSKWIJR-UHFFFAOYSA-N 465.557 5.615 0 50 JKAA CC(=O)OC1=C([N+](=O)[O-])C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 118915740 DGKDEDUBBLOJLK-XGRUNVPYSA-N 473.698 7.769 0 50 JKAA CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)C=C(O)[C@H]2[C@H]1c1ccc(F)cc1 245253951 UUPLKWYRPMOBOB-FNLHRSDSSA-N 460.936 6.905 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OC(F)F)cc4)Oc4ccccc4[C@H]3C2)c(OC)c1 252427997 NGPZLIZCFWECCI-QPPBQGQZSA-N 452.457 5.548 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4CC[C@H](C5(C)SCCS5)[C@]4(C)CC(=O)[C@H]32)C1 257355400 AMYKQYBEEVQDIN-IALFDQJHSA-N 450.710 5.952 0 50 JKAA Cc1cc(=O)c(O)c(-c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)o3)[nH]c2-c2ccccc2)o1 1848443035 SLDHZDCVVZRWLW-UHFFFAOYSA-N 454.438 5.336 0 50 JKAA COc1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc2c1OCO2 1857524913 OENMPHULXSOBTB-SKISNIDMSA-N 454.607 5.182 0 50 JKAA COc1c(C)cnc(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1C 1875302234 GJUILONQQCXGOS-VWLOTQADSA-N 491.463 5.212 0 50 JKAA O=C(Nc1ccc(OCCN2CCOCC2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1875319865 WJIOYIQXIWSUJO-UHFFFAOYSA-N 477.405 5.079 0 50 JKAA O=C(CN(C(=O)c1ccccc1)c1ccccc1)N[C@@H](c1cc(Cl)ccc1Cl)[C@@H]1CCOC1 1875346585 IFRGHNQGWFOLOK-KBMIEXCESA-N 483.395 5.534 0 50 JKAA Cc1ccc(CC(=O)NC[C@@H]2CN(C(=O)[C@@H]3CC[C@]4(C3)CC4(F)F)Cc3ccccc32)cc1Cl 1875346709 MAIWAKZFMDRTEH-KCPMXOJXSA-N 486.990 5.259 0 50 JKAA Cc1ccc(Cn2ccc(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3ccccc3)N4)n2)cc1 647472 IYIDQLZZHFJGNV-PZJWPPBQSA-N 480.494 5.349 0 50 JKAA Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Br)cc2)N3)cc1C 659251 YXVIIARBECTSCG-MJGOQNOKSA-N 493.327 6.175 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 759167 MJVDUMCFFWWGCD-UHFFFAOYSA-N 460.799 5.050 0 50 JKAA CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1ccccc1Br 1061023 MOOGEJAGGJDTIT-UHFFFAOYSA-N 493.404 5.383 0 50 JKAA Cc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 1137951 MANNMHNJVXRFOJ-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1Cl 1167051 KVRKXOLGBHNYDT-UHFFFAOYSA-N 457.317 5.305 0 50 JKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc(C(=O)N(CC)CC)c1C 1218008 BSKXPCKBKYESEZ-NTCAYCPXSA-N 456.608 5.491 0 50 JKAA COc1ccc(-c2c(C)oc3cc(OC(=O)c4ccc(Br)cc4)ccc3c2=O)cc1OC 1463956 KIHTWEGZNTXRDB-UHFFFAOYSA-N 495.325 5.767 0 50 JKAA biogenic COc1cc(NC(=O)COc2ccc(C)c(Cl)c2)ccc1NC(=O)c1cc2ccccc2o1 2251646 XWJXYEGDLQVFDB-UHFFFAOYSA-N 464.905 5.673 0 50 JKAA CCCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccc(OCC)cc3)nc3ccc(C)cc23)s1 2727310 VRIYGQUYDPEMST-UHFFFAOYSA-N 488.609 6.662 0 50 JKAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(Br)cc3F)cc2)S(C)(=O)=O)cc1 2855433 XNWLTTSLPMPOEI-UHFFFAOYSA-N 491.382 5.115 0 50 JKAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3ccccc3Br)cc2)cc1 2881526 SKWKRKZQUWBMMZ-UHFFFAOYSA-N 459.361 5.088 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2 2977400 QPDPQLJWKLUXIT-DEOSSOPVSA-N 473.558 5.100 0 50 JKAA O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCC1 3004553 ZHIODHLCTKQREK-UHFFFAOYSA-N 487.424 5.162 0 50 JKAA COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cc1 9261351 BDCORNNNVIHRNN-UHFFFAOYSA-N 498.958 5.402 0 50 JKAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@@H](CNC(=O)[C@H]2CCOC(C)(C)C2)C4)s1 11782958 UQZXZUZDMVGNFF-VQTJNVASSA-N 463.599 5.396 0 50 JKAA COc1ccc(F)c(CN2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)c1 11910513 BWJCEQDIJFSSCS-VWLOTQADSA-N 486.534 5.301 0 50 JKAA Cc1cc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccc(Cl)cc2S[C@@H](c2cccs2)C3)on1 12080164 WERPUSZUXJPEMZ-JOCHJYFZSA-N 498.029 5.477 0 50 JKAA CCOC(=O)C[C@@H](NC(=O)CCCC(=O)OC1CCC(C(C)(C)C)CC1)c1ccccc1Cl 12413230 JFNZJVXURHDHSL-OBFZPWGMSA-N 480.045 5.769 0 50 JKAA O[C@]1(C(F)(F)F)CC(c2ccccc2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 13642934 UGWSTWHZTITAFV-KRWDZBQOSA-N 458.387 5.089 0 50 JKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cc(I)ccc1Cl 14277718 WCSYLFQAALOHIJ-UHFFFAOYSA-N 489.700 5.709 0 50 JKAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCC(C)(C)C)cnc2n1CCCc1ccccc1 14531736 NKBWZOHIMRDSDK-QFIPXVFZSA-N 492.620 5.031 0 50 JKAA O=C(NCCc1c[nH]c2ccccc12)[C@H]1CC12CCN(C(=O)[C@H](c1ccccc1)C1CCCC1)CC2 14969270 YICICLBWLVRXBR-IXCJQBJRSA-N 483.656 5.429 0 50 JKAA O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCc2ccc3c(c2)OCO3)cc1)C[C@@H]1CCCO1 14973356 UVYDLGHWTWJDFS-VWLOTQADSA-N 496.563 5.364 0 50 JKAA COc1ccccc1CN1CCC([C@H](Cc2ccccc2Cl)N(C)C(=O)c2ccco2)CC1 14990830 AIBQAKRQKMMPLH-DEOSSOPVSA-N 467.009 5.537 0 50 JKAA COc1cc2c(-c3cccc(Br)c3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 22077402 SXIOMZARIIIMAT-UHFFFAOYSA-N 474.358 6.329 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1OC 25577172 ZQQPYJRQGNQWRL-YWEHKCAJSA-N 470.956 6.753 0 50 JKAA CSc1cccc(NC(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)c1 72117436 NCORGPRWJWLEBH-UHFFFAOYSA-N 459.579 5.697 0 50 JKAA Cc1cc(O)cc2c1[C@H](c1ccccc1)[C@@H]1CCC[C@@H]3[C@H](c4ccccc4)NC(=S)N[C@@]13O2 230051829 OSMMFDTVBGGXAE-QOEWEEGHSA-N 456.611 5.557 0 50 JKAA BrC1(Br)[C@@H]2C[C@@]34CCC[C@]3(C[C@H]21)C4(Br)Br 230078243 SHUNOWAARWMKLM-BGZDPUMWSA-N 463.833 5.169 0 50 JKAA C[C@H]1Cc2ccccc2N1C(=O)[C@H](C(=O)N1c2ccccc2C[C@H]1C)C12CC3CC(CC(C3)C1)C2 253387396 IVVRXQRXHVBWML-MRALDXDASA-N 468.641 5.775 0 50 JKAA C[C@H](CCC(=O)NCc1ccccn1)[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 253535895 PZIMRCURBIMAQI-NNSRDEJXSA-N 482.709 5.105 0 50 JKAA COc1cccc(-n2c(SCCN3CCCC3)nnc2C2CCN(Cc3sccc3C)CC2)c1 299766479 JEMKGJCTVZMOEJ-UHFFFAOYSA-N 497.734 5.213 0 50 JKAA CC[C@@H](C)[C@H](NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12)c1nc2ccccc2[nH]1 1776111653 JOZYTQHHXNUKSU-GYCJOSAFSA-N 469.541 5.684 0 50 JKAA CC(C)CC(CC(C)C)C(=O)N[C@H]1CC[C@H]2CCN(c3cc(C4CC4)nc(C4CC4)n3)[C@H]1C2 1875336624 IGRDVIAIYXDCMJ-QXWFJRNPSA-N 452.687 5.803 0 50 JKAA CCC(C)(C)C1CCC(C(=O)N[C@H]2CCCC[C@]23CCCN(c2cc(C)nc(C)n2)C3)CC1 1875337993 LNSDPTLVHTVGHD-OUZJGAADSA-N 454.703 5.981 0 50 JKAA CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(CC[C@]34CCCC(C)(C)[C@@H]3CC[C@@]3(C)OC(=O)C[C@@H]34)OC(=O)C[C@@H]12 2084401733 QTZQMYZFHZLMQP-HLGZDHECSA-N 498.748 7.623 0 50 JKAA O=C(Nc1cccc(C(=O)Nc2ccc(Cn3ccnc3)cn2)c1)Nc1ccc(Cl)c(Cl)c1 2325822355 SGUJJEFQHQWXTC-UHFFFAOYSA-N 481.343 5.530 0 50 JKAA CN(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 1112764 SPLLCSXRRQTDTH-UHFFFAOYSA-N 481.426 5.404 0 50 JKAA Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)o2)cc1 1155012 PWLGIOUNSHGIQA-UHFFFAOYSA-N 462.369 5.067 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 1161755 QRZQNKZFZYXWAP-UHFFFAOYSA-N 467.428 5.368 0 50 JKAA Cc1cc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)ccc1NC(=O)c1ccco1 1180550 MKRFNTUTYFAJKT-UHFFFAOYSA-N 455.539 5.634 0 50 JKAA COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(Cl)cc1Cl 1217872 JGCFSSOSZVADLM-KRWDZBQOSA-N 456.782 5.087 0 50 JKAA Cc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1 1474841 SFERBYCUZADLEQ-UHFFFAOYSA-N 480.391 5.131 0 50 JKAA CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1 1549397 SJRVJRYZAQYCEE-UHFFFAOYSA-N 474.560 6.899 0 50 JKAA in-vitro O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)c1ccc2c(c1)OCO2 1896039 DZAKJVFTDQRJOM-UHFFFAOYSA-N 498.585 5.818 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(CNc3cccc4ccccc34)n2-c2ccccc2)cc1 2084292 JSHIODMCZCSFKE-UHFFFAOYSA-N 479.609 6.072 0 50 JKAA CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(O)c3ccccc3c2O)c(C(C)(C)CC)c1 2270395 DSSJWFWQVKAZBA-UHFFFAOYSA-N 491.672 7.215 0 50 JKAA COc1ccc(OCCCOc2ccc(/C=C3/N=C(c4ccccc4Cl)OC3=O)cc2OC)cc1 2823132 TUAQPDFAWRUGOM-XQNSMLJCSA-N 493.943 5.550 0 50 JKAA Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)ccc1Br 2838177 UPMKJTGWKHYAMF-UHFFFAOYSA-N 497.393 5.875 0 50 JKAA CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3cc(Cl)c(OC)cc3OC)sc2c1 2860859 AFEJUQGVQYYNEZ-UHFFFAOYSA-N 480.011 5.436 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1C 2863863 IEZYWWDEARAIDK-UHFFFAOYSA-N 467.550 6.092 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2c(CC)cccc2CC)S(=O)(=O)c2ccc(F)cc2)cc1 2890529 WMLJBJVKPZBRPH-UHFFFAOYSA-N 484.593 5.183 0 50 JKAA Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccccc1I 2938282 DLKYDKRIKGHSNG-UHFFFAOYSA-N 496.348 6.784 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CCCCC2 2967973 ONVJJCINQVJESN-UHFFFAOYSA-N 452.551 6.059 0 50 JKAA CC(C)OC(=O)c1c(C(=O)OC(C)C)c2cc(-c3ccncc3)ccn2c1C(=O)c1ccccc1 4543084 UNNBPPYDSAMNPL-UHFFFAOYSA-N 470.525 5.363 0 50 JKAA O=c1/c(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)sc2nc3ccccc3n12 8425938 IXXQIVLUGBYDPL-FMCGGJTJSA-N 459.933 5.252 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(C)ccc2OC32CCN(Cc3ccccc3)CC2)cc1 9307742 XYTOZJVLVMHAAC-HHHXNRCGSA-N 453.586 5.539 0 50 JKAA COc1cc(CN2CCC[C@@H](C(=O)N3CCc4ccccc4C3)C2)ccc1OCc1ccccc1 9933458 HFDOZWGTNPWQKV-HHHXNRCGSA-N 470.613 5.071 0 50 JKAA O=S(=O)(c1c(F)cccc1F)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 12279558 RTVUHXWFHXLIFC-OAQYLSRUSA-N 493.597 5.018 0 50 JKAA CC1(C)C[C@@H](C(=O)NCc2nnc(SCc3ccccc3Cl)n2Cc2ccccc2)CCO1 12456880 PVYUJMVFXUOPIE-IBGZPJMESA-N 485.053 5.094 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3ccc(Cl)c(Cl)c3)nnc2-c2ccc(C)cc2)cc1 12577733 NSSSLZQBZXAACW-UHFFFAOYSA-N 484.408 6.533 0 50 JKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)[C@@H]1CCc3ccccc3[C@H]1N2 12844712 ABOFHXYHCQUULX-AHRSYUTCSA-N 496.411 5.867 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCN(CCc1ccccc1)C2 13756143 NZDPZXCOAQRBSV-UHFFFAOYSA-N 465.644 5.335 0 50 JKAA CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1ccccc1C(F)(F)F)CC2 14755410 CNGZHGKEEDPKTR-UHFFFAOYSA-N 481.518 5.287 0 50 JKAA Cc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(Cl)cc4Cl)c(C)oc3c2)cc1 25560093 DHHKAERNTAZAHR-UHFFFAOYSA-N 484.335 6.526 0 50 JKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccc(Br)cc1)O2 33682913 FJYAAEOSCIUICM-AZGAKELHSA-N 489.800 7.498 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@]32C(=O)Nc3ccc(Br)cc32)cc1 34887877 FEJNSJXHNWVPSF-WIOPSUGQSA-N 474.358 5.360 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(C)cc4)Oc4c(Cl)cc(Cl)cc4[C@@H]3C2)cc1 35189886 ISMNVDQZCRUTBB-DHLKQENFSA-N 467.352 6.063 0 50 JKAA CCOC(=O)CN1[C@H](c2ccc(O)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 245298173 XYXZNHYGHNEXJN-DNQXCXABSA-N 467.363 5.234 0 50 JKAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCCC4)CC1 245328148 SJGSPNUHQGBTRZ-IYARVYRRSA-N 469.578 5.298 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1OC 248122310 BSZUKGJENPOVQO-RDPSFJRHSA-N 455.341 6.253 0 50 JKAA C/C(=C/C=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 409414456 WIDIORLKUZCAMX-XIHVMUAOSA-N 492.747 9.005 0 50 JKAA CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](OC(=O)CCC)[C@H](NC(C)=O)[C@@]4(C)CC[C@@H]32)C1 1772492249 JRXLFNJQTLWQPW-ABLJRHJNSA-N 487.681 5.488 0 50 JKAA O=C(Nc1sc(-c2ccc(Oc3ccc(F)cc3)cc2)nc1-c1ccccc1)c1ccccc1 1775975684 KAVIYKQYCUIDSW-UHFFFAOYSA-N 466.537 7.661 0 50 JKAA O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 1857798787 AUJMQKRUYYDZOL-WOJBJXKFSA-N 450.325 6.453 0 50 JKAA CS(=O)(=O)c1ccc(-c2nc(COC(=O)Cc3cc4c(ccc5ccccc54)o3)cs2)cc1 2325852447 GDCXILKEMMLGBG-UHFFFAOYSA-N 477.563 5.399 0 50 JKAA CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(N4CCCS4(=O)=O)c(F)c3)ccc21 2332239381 NJDKPVSOWCTYKM-UHFFFAOYSA-N 462.562 5.106 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CC[C@H](C(C)(C)C)C2 644028 LGRAPLBAJLSVAY-KRWDZBQOSA-N 463.603 5.807 0 50 JKAA C[C@H]1CC[C@H](C)N(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)C1 647410 JHMGYNJLCXJWGV-STQMWFEESA-N 462.903 5.428 0 50 JKAA COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12 649088 FRMHAQLULROIHC-UHFFFAOYSA-N 464.516 6.201 0 50 JKAA CCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1 705996 SWSJAHTVSVRICI-UHFFFAOYSA-N 461.612 5.229 0 50 JKAA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1ccc(Br)cc1 706437 IBJFSSFIGCVEIL-UHFFFAOYSA-N 495.402 5.340 0 50 JKAA O=C(Nc1ccccc1)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 990888 QMZPLLGUVTUTKM-PAIGMYNKSA-N 470.528 5.336 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cc(Br)ccc1F)N(C(=O)CC(C)C)CC2 1089458 CTVYKJDUDDRTPJ-JOCHJYFZSA-N 450.348 5.126 0 50 JKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)cc1 1166661 SHXJQGOXRBNULF-JAIQZWGSSA-N 487.364 6.237 0 50 JKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3cccc(I)c3)C2)c(=O)o1 1229887 JWJWFRQKZUBTOA-LJQANCHMSA-N 489.334 5.616 0 50 JKAA COc1ccc(CCN2C(=O)[C@H](Oc3ccccc3C)[C@@H]2c2cccc(Cl)c2Cl)cc1OC 1444313 HIMZUEIRLSVYRT-LOSJGSFVSA-N 486.395 5.893 0 50 JKAA Cc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4ccn(Cc5ccc(F)cc5)n4)c3N2)cc1 2730253 VUVWNKVLIGXXFK-SFTDATJTSA-N 480.494 5.191 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)sc2c1CCCC2 2736610 IAFKWTHJMOOOTK-UHFFFAOYSA-N 470.594 6.580 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3sc(Cc4ccccc4)cc3C(N)=O)c3ccccc3n2)cc1C 2789143 GUTSVQOUZLCNJK-UHFFFAOYSA-N 491.616 6.522 0 50 JKAA Fc1ccccc1CSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1-2 2822603 UJTHSXIGPAVCMS-QFIPXVFZSA-N 460.490 5.202 0 50 JKAA O=C(CSc1ccc(-c2ccc(SCC(=O)c3ccccc3)cc2)cc1)c1ccccc1 3146683 OMFQBUBYEUTXJJ-UHFFFAOYSA-N 454.616 7.304 0 50 JKAA O=C(CC[C@@]1(Cc2ccc(F)cc2)CCC(=O)N1)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 11782322 GVSAFYKBFVADRE-SVBPBHIXSA-N 464.968 5.356 0 50 JKAA O[C@H](c1cccnc1)c1ccc2c(c1)CN(Cc1cccc(OCc3ccccc3)c1)CCO2 11787150 FEEJENDUEHBAMT-LJAQVGFWSA-N 452.554 5.137 0 50 JKAA CC(=O)Nc1cc(C(=O)N2CCCC[C@H]2c2cccnc2)c2c(c1)nc(C)n2Cc1ccccc1 11788820 KUPLXIBVSHKYPM-SANMLTNESA-N 467.573 5.114 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2ccc3c(c2)CCO3)CC1 12206438 PEGKUWWSSYZBEY-RUZDIDTESA-N 479.020 5.463 0 50 JKAA COc1cc([C@@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC 12418623 DUOUCFGQJFWYBU-VWNXMTODSA-N 471.912 5.036 0 50 JKAA Cc1ccc(C)c([C@@H]2C[C@H](c3cccc(Cl)c3)Nc3c(C(=O)O)cc(Br)cc32)c1 12447155 XMXROKNHORCLNN-SIKLNZKXSA-N 470.794 7.106 0 50 JKAA CCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccccc1OC 13372414 XFSYMAQVLGXGLN-LOSJGSFVSA-N 481.390 5.537 0 50 JKAA COc1ccc(CN(C(=O)CSc2ccccn2)C2CCCC2)cc1OCc1cccs1 14987416 LPEVRUWDQLCTOQ-UHFFFAOYSA-N 468.644 5.794 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3cccc(C)c3)CC2)c1 14998391 RFVXZRZALZBMOD-RUZDIDTESA-N 478.662 5.235 0 50 JKAA COc1ccc(Cl)cc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccc(Cl)cc3)nc2O1 15015909 BWYDWGJWBPXZPX-QFIPXVFZSA-N 497.407 6.649 0 50 JKAA C[C@@H]1CCO[P@](=O)([C@@H](Nc2cc(Cl)cc(Cl)c2)c2ccc(Br)cc2)O1 22130706 FHLHPLJVGYWYMP-QIDGLLFHSA-N 465.111 6.885 0 50 JKAA O=C(Nc1cccnc1NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 23550086 LGYARIPQBPTKQY-UHFFFAOYSA-N 455.128 6.200 0 50 JKAA COc1ccccc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 25901717 DWNYLNRCDCTOCN-SHQCIBLASA-N 475.375 7.398 0 50 JKAA CC(C)=CCC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 28654629 QFPLAAZRZNKRRY-GIICLEHTSA-N 454.695 7.320 0 50 JKAA biogenic,in-vitro C[C@@]1(c2ccc(Br)cc2)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(F)cc3)=NN21 226982163 WDSNLJYTUUHHJY-GGAORHGYSA-N 471.757 6.658 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc4ncccc4c3)C2=C1O 888090174 HIQQQNCLCIHJEP-AREMUKBSSA-N 464.569 6.085 0 50 JKAA C1=CCC(OCc2nc(-c3cccc(OCc4cccnc4)c3)nn2-c2ccc3c(c2)CCO3)C1 1875348885 GFBMLBWKECEOLR-UHFFFAOYSA-N 466.541 5.078 0 50 JKAA COc1ccc([C@@H]2CC(=O)c3c(SCc4ccccc4)sc(C(=O)N4CCOCC4)c3C2)cc1 2080317905 HAPIGXLXVQLLPZ-FQEVSTJZSA-N 493.650 5.434 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3ccccc3F)cc12 638985 HMGFYHYKCVWHBB-UHFFFAOYSA-N 467.294 5.311 0 50 JKAA COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc4cc(C)c5ccccc5n34)c2C)cc1 723861 HNYLQXZJYGZUOJ-UHFFFAOYSA-N 484.625 5.836 0 50 JKAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1ccc(Br)cc1 883853 GLLDTMJCLOWVFQ-UHFFFAOYSA-N 468.298 5.656 0 50 JKAA Cc1oc2cc(Br)c(OC(=O)c3ccc(Cl)cc3)cc2c1C(=O)OC(C)C 947165 RKKZSWOBOSJTGM-UHFFFAOYSA-N 451.700 5.942 0 50 JKAA biogenic COc1cc(Cl)c(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC 1011083 TVFAGTULXPCYSZ-IUXPMGMMSA-N 468.756 5.356 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)CCC5)c3N2)cc1OC 1068080 GLJCAUULMCIKRG-UGKGYDQZSA-N 486.494 5.302 0 50 JKAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1Cl 1128224 NDKCRIOVAQCXRQ-UHFFFAOYSA-N 483.804 5.159 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1132749 KHEAMZNDPNKSEG-UHFFFAOYSA-N 481.323 5.052 0 50 JKAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)nc21 1154667 YXNSBFXPVNYWRV-UHFFFAOYSA-N 474.615 5.552 0 50 JKAA Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4F)cc3)C2=O)cc1 1166801 GAZWXVUHFJYWEP-OYKKKHCWSA-N 461.514 5.632 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)Cc2ccccc2)cc1 1175807 UTXXNMGNHKKBPG-UHFFFAOYSA-N 463.386 5.131 0 50 JKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 2120979 NXEUNOWMLXNIQT-UHFFFAOYSA-N 459.354 6.302 0 50 JKAA CCOC(=O)c1c(NC(=O)Nc2ccc(C)cc2)sc(C)c1-c1ccc([C@@H](C)CC)cc1 2762437 GOPFQCJIAJVICS-KRWDZBQOSA-N 450.604 7.366 0 50 JKAA O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(CSc2ccc(Cl)cc2)cc1 2814734 YVMQOUKOBFOGRR-UHFFFAOYSA-N 450.991 6.121 0 50 JKAA Cc1cccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nc3sc4c(c3c2=O)CCCC4)c1 2835674 URZNBCHVKNUCGU-QZTJIDSGSA-N 481.687 5.516 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1C 2864096 RHFKNNHURYRLIW-UHFFFAOYSA-N 483.618 6.560 0 50 JKAA COc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 2982988 VGKODWDOVUDVQU-UHFFFAOYSA-N 453.976 5.752 0 50 JKAA CSc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 3612359 PGUNYYPQLQGACP-NRFANRHFSA-N 467.468 6.284 0 50 JKAA Fc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1c1ccc(Br)cc1 4012751 AOIJEDOGDMXAHA-NRFANRHFSA-N 474.171 6.706 0 50 JKAA COc1ccc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@@H]3CCCO3)CC2)cc1C 11815446 KVSJVQJOOGAYGY-VWLOTQADSA-N 498.737 5.826 0 50 JKAA Cc1ccsc1C(=O)N(Cc1cccc(OCCc2ccccc2F)c1)[C@H]1CCCCNC1=O 11997728 CYQASKIYEGFURR-DEOSSOPVSA-N 480.605 5.128 0 50 JKAA COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)Nc1ccc(C(C)=O)cc1 12380107 PQADWVNFMZKOOV-PXLXIMEGSA-N 493.357 5.070 0 50 JKAA COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(Cl)c1OC(C)C 12462236 WKOOSHNWXOJXAT-RGVLZGJSSA-N 488.993 5.428 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 12846114 PECBMXQRQCXEAQ-SJORKVTESA-N 473.257 6.242 0 50 JKAA O=C(Nc1sccc1C(=O)Nc1ccccc1C(F)(F)F)c1cccc(C(F)(F)F)c1 20494857 ZGEMAXQEAYHBMN-UHFFFAOYSA-N 458.383 6.290 0 50 JKAA CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 20573234 LADRRNCHOUGBIP-UHFFFAOYSA-N 479.671 5.980 0 50 JKAA C[C@@H](CCC(=O)Nc1cccc(Br)c1)CC(=O)Nc1cccc(Br)c1 25539785 ZCLUQZMTCPDNKI-ZDUSSCGKSA-N 468.189 5.595 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccccc2Cl)cc1 25578383 ABRBIDKYZXPUQW-FYYLOGMGSA-N 459.760 6.898 0 50 JKAA BrC1(Br)[C@]23CCC[C@]12[C@]12CCC[C@]1(C3)C2(Br)Br 101143963 NDFBFCVNLYJJFG-VLEAKVRGSA-N 489.871 5.703 0 50 JKAA COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)ccc1OCc1cccc(Cl)c1 195529476 VMLMMWGSJCHEAD-XHFPCJSBSA-N 486.058 6.330 0 50 JKAA CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1 229984468 ODJHQDUYRVGTKL-RBZQAINGSA-N 462.933 5.180 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O1 239030884 CNHACNVJEKRLHF-LQPUHZOZSA-N 455.683 5.761 0 50 JKAA O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 239302914 FUOXJMCDOJWLNF-HZCOINMHSA-N 452.554 6.007 0 50 JKAA FC(F)(F)c1cnc(SCCn2nnnc2-c2ccc(Cl)c(Cl)c2)c(Cl)c1 263639728 GNQWKDGLFNBWEQ-UHFFFAOYSA-N 454.692 5.506 0 50 JKAA CN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)CCCc2cccs2)CC1 299796643 PBJLTXAPVACGFK-MHZLTWQESA-N 461.675 5.448 0 50 JKAA CCOc1ccc(C(=O)CCC(=O)NCc2ccc(-n3cnc4ccccc43)cc2)cc1OCC 1875334554 UMYFVPYFHDAREU-UHFFFAOYSA-N 471.557 5.102 0 50 JKAA CCOc1ccc([C@H](O)C2CCN(c3nc(Cl)nc4sc(CC(F)(F)F)cc34)CC2)cc1 1875345020 SMPPYBCPXQBOAX-SFHVURJKSA-N 485.959 5.798 0 50 JKAA COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3ccc(Br)c4cccnc34)cc2)c1 720473 USHLRCFXLWPGPC-UHFFFAOYSA-N 491.341 5.498 0 50 JKAA biogenic,in-vitro COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccncc2)cc1 872676 RKUYVCACGHHHOZ-UHFFFAOYSA-N 465.966 5.031 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccc(Br)c4cccnc34)c3ccccc3n2)cc1 992922 TWXRVFACFGCTCH-UHFFFAOYSA-N 484.353 6.473 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cncc(Br)c1 1154280 YLEZLDJYUIBBET-UHFFFAOYSA-N 487.766 5.433 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1Br 1174219 UDMUCKIEKXNCEO-UHFFFAOYSA-N 497.374 5.178 0 50 JKAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C(F)(F)F)ccc1Cl)C2=O)c1ccccc1 1178082 YMEXDJWLGVDFRH-UHFFFAOYSA-N 487.817 5.199 0 50 JKAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc3ccccc23)cc1 1233151 NCZQTIRXSCXOKR-UHFFFAOYSA-N 483.553 5.286 0 50 JKAA CCOC(=O)CCc1c(C)c2ccc(OCc3cccc(Br)c3)c(C)c2oc1=O 2094083 XMABKBLUBABIRK-UHFFFAOYSA-N 459.336 5.247 0 50 JKAA biogenic Cc1ccc(C2=N/C(=C/c3cc(Cl)ccc3OS(=O)(=O)c3ccc(C)cc3)C(=O)O2)cc1 2821928 HRKSBTAZBLORIN-KGENOOAVSA-N 467.930 5.069 0 50 JKAA COc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c(OC)cc1Cl 2849055 QIXUFIDEAHYECU-UHFFFAOYSA-N 456.764 5.435 0 50 JKAA COc1ccc(CN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(Cl)cc2)cc1 2859408 IMJZSMNRIKGKRL-XMMPIXPASA-N 459.929 5.817 0 50 JKAA CCOC(=O)c1ccccc1NCN1C(=O)S/C(=C\c2c(Cl)cccc2Cl)C1=O 2870121 KHHALAIBGCEMGI-YVLHZVERSA-N 451.331 5.276 0 50 JKAA Cc1cc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)n(-c2ccccc2)n1 2876493 DABOFLKPYCUDIK-WOJBJXKFSA-N 466.467 5.290 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 2885340 CXHLNKNGEZIQLB-UHFFFAOYSA-N 493.412 5.453 0 50 JKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2cc4c(cc2Cl)OCO4)Nc2ccccc2-3)cc1 2977546 RWXDZZXLWUIUMP-HSZRJFAPSA-N 490.972 6.025 0 50 JKAA CCCCOc1ccccc1[C@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1 2978149 UFHOAKJCBGGGDN-IBGZPJMESA-N 473.396 5.705 0 50 JKAA COc1cccc(C[C@@H](C2CCN(Cc3cc(C)ccc3C)CC2)N(C)C(=O)c2ccccn2)c1 12052370 MZLXBDMCSRBFHN-LJAQVGFWSA-N 471.645 5.303 0 50 JKAA Cc1nc(C(=O)N2CCOc3c(cc(-c4cccc(Cl)c4)cc3OC[C@H]3CCCCO3)C2)cs1 14983226 WOMSFTANYNQFAU-JOCHJYFZSA-N 499.032 5.755 0 50 JKAA O=C(OC[C@@H]1CCCN2CCCC[C@@H]12)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 15276453 HXNGFYZLCLPCNU-OZXSUGGESA-N 466.585 5.485 0 50 JKAA biogenic,in-vitro CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCCC2)cc1 16474532 SBQBECZTNSFBFV-XMMPIXPASA-N 463.578 5.283 0 50 JKAA CCc1c(C)sc(NC(=O)c2ccn(CC)n2)c1C(=O)Nc1cccc(C(F)(F)F)c1 20191399 KFZRRHGPFSFLRR-UHFFFAOYSA-N 450.486 5.359 0 50 JKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)Nc2ccccc2C)C1 20563076 XLZXGESJMCVVFE-KRWDZBQOSA-N 464.635 5.836 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1OC 25579096 SOGKPPIQHGASKD-HYBUGGRVSA-N 465.347 5.709 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1ccc(F)cc1 25762669 JEOFCNKGQKVEQD-CQSZACIVSA-N 489.614 5.545 0 50 JKAA FC(F)(F)c1cccc(N2CCN(Cn3nc(-c4ccccc4)n(-c4ccccc4)c3=S)CC2)c1 52987904 ZQVFASNPGASPLG-UHFFFAOYSA-N 495.574 5.869 0 50 JKAA CCN(CC)CC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2ccc(OC)cc2Cl)c2ccccc21 71767405 UBCAVOOYRJEMDP-LJAQVGFWSA-N 492.063 5.760 0 50 JKAA COc1ccccc1-c1ccc(-c2cn(C(=O)N3CCCC[C@H]3Cc3ccccc3)nn2)cc1 95569911 MXVVJNJNDCJCFS-DEOSSOPVSA-N 452.558 5.686 0 50 JKAA CSc1ccc(C[C@@]2(CCC(=O)N[C@H]3CCCC[C@@H]3c3ccccc3)CCC(=O)N2)cc1 209142202 QTRDCABRVFGVIW-ONBPZOJHSA-N 450.648 5.223 0 50 JKAA Cc1ccc(NC(=O)c2oc3cc(Br)ccc3c2C)cc1S(=O)(=O)N1CCCCC1 334161298 AAFVIKRYPFIMMP-UHFFFAOYSA-N 491.407 5.239 0 50 JKAA Cc1noc2nc(-c3ccccc3)cc(C(=O)NCC3(N4Cc5ccccc5C4=O)CCCCC3)c12 1775942543 ZWTCKIADQVDHDK-UHFFFAOYSA-N 480.568 5.287 0 50 JKAA O=C(Nc1cccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1)c1cc(O)nc2ccccc12 1875256892 NCODNVCSGWMBPA-IBGZPJMESA-N 491.551 5.089 0 50 JKAA Cc1cc(=O)oc2cc(OCC=C3Oc4c(Cl)cc(Cl)cc4[C@H]3N3CCCCC3)ccc12 2049286334 QCWOXBCCTOTUSS-XMMPIXPASA-N 472.368 6.291 0 50 JKAA COc1cc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)c(OC)cc1Cl 866669 QPTSRKZNBXZTDK-GUYCJALGSA-N 486.903 5.528 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nnc2-c2ccc(Cl)cc2)cc1 1088862 FXGYHRCLKAFRCH-UHFFFAOYSA-N 474.977 5.503 0 50 JKAA Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)c1 1173145 XWTVYRMHZSFDSH-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA C[C@H](OC(=O)c1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1)C(=O)c1ccccc1 1175920 UTXIYVDCUZLURB-ZDUSSCGKSA-N 468.292 5.222 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc(-c5ccccc5)cc(=O)[nH]4)cc3)sc2c1 2384093 MDUPOIAJRSUILP-UHFFFAOYSA-N 484.606 5.753 0 50 JKAA O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)N1CCN(c2ccccc2F)CC1 2773714 JFYXTRSVPXDZDS-UHFFFAOYSA-N 480.370 6.310 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)c(Cl)c1 2842182 IFADBJHFMYMCBD-UHFFFAOYSA-N 476.216 6.309 0 50 JKAA CCOc1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2868460 HSKYDIDFKJFROQ-UHFFFAOYSA-N 493.412 5.535 0 50 JKAA O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1cccc(Cl)c1 2980827 PBWVYGQZUCGJIQ-UHFFFAOYSA-N 452.786 5.353 0 50 JKAA O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1cccc(COc2ccccc2Cl)c1 8454952 KEFKMUHNRBSECV-UHFFFAOYSA-N 461.993 6.293 0 50 JKAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2cccs2)cc1 9076333 MXPRAOZGRGVDQM-JOCHJYFZSA-N 497.617 5.207 0 50 JKAA CC1(C)c2cccc(P(C(C)(C)C)C(C)(C)C)c2Oc2c(P(C(C)(C)C)C(C)(C)C)cccc21 12359415 ZEIZANJFJXHMNS-UHFFFAOYSA-N 498.672 9.527 0 50 JKAA CCC(=O)N(CC[C@H](Cc1ccccc1)[C@@H]1CCOC(C)(C)C1)Cc1ccc(OC)c(OC)c1 12660746 ISYXBEVIZTZMNB-JWQCQUIFSA-N 467.650 5.897 0 50 JKAA biogenic COC(=O)c1c(NC(C)=O)c2cc(NC3CCCCC3)cnc2n1CCc1c[nH]c2ccccc12 14744697 NUPNMVRPZBURSA-UHFFFAOYSA-N 473.577 5.250 0 50 JKAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NCc1cccc(Cl)c1 14976650 QQMDCQVBGDMHSL-UHFFFAOYSA-N 466.006 5.374 0 50 JKAA COc1cccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2-c2ccccc2)c1 16285903 YXWONCNNUPXQLZ-UHFFFAOYSA-N 480.593 5.751 0 50 JKAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2CC)cc1 16361322 WOVJPMGFQMTMDZ-UHFFFAOYSA-N 496.633 5.216 0 50 JKAA CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 20214770 GXENJYVPWBPEKQ-UHFFFAOYSA-N 472.599 5.368 0 50 JKAA Brc1ccc(Oc2cc(Br)ccc2Br)c(Br)c1 34574480 QWVDUBDYUPHNHY-UHFFFAOYSA-N 485.795 6.529 0 50 JKAA biogenic,in-vitro COC1(OC)[C@]2(C)C(C)=C(C)[C@]1(C)[C@H]1CC[C@@H]3[C@@H](CC[C@@H]12)[C@]1(C)C(C)=C(C)[C@]3(C)C1(OC)OC 104129711 HMMFHTUFQBGNEC-BMZTWBABSA-N 472.710 6.756 0 50 JKAA CC(C)(C1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)O1)C1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)O1 144987613 ZWWGNCSTEMMQOQ-VZNYXHRGSA-N 486.615 7.835 0 50 JKAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3F)[C@H]2C(=O)N1c1cccc(-c2ccccc2)c1 230043890 CMEDXUQINCEJCE-ZONZVBGPSA-N 464.496 5.544 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239038968 FFBDKAHSRPPZGY-OPLYSGQSSA-N 486.877 5.169 0 50 JKAA COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCC[C@H]3c3cccs3)[C@H]2c2ccccc2)cc1 248154908 YNYVLOJYADKJPI-JCYRPKCISA-N 460.599 5.605 0 50 JKAA COC(=O)c1nc(NC(=O)C[C@H](c2ccsc2)n2cccc2)sc1CCc1ccccc1 263588215 QLRVQNHGCCXEKH-LJQANCHMSA-N 465.600 5.196 0 50 JKAA Cc1c(-c2ccc(C(=O)O)cc2)cc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(=O)O)cc1 1857795575 KRISVMCBVWGHGQ-UHFFFAOYSA-N 452.462 6.091 0 50 JKAA O=C(COc1ccc2ccccc2c1Br)OCc1csc(-c2ccccc2)n1 2325704421 ZVKFVRPHDVMOQQ-UHFFFAOYSA-N 454.345 5.848 0 50 JKAA C[C@@H]1C[C@H](NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)CN(Cc2ccccc2)C1 2325849988 IJCIJRMNJIYDTK-JPYJTQIMSA-N 477.996 5.019 0 50 JKAA COc1ccc([C@H]2[C@H](C(=O)NCc3ccc(OC(F)F)cc3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873955 ZZZGPVQQLMMEBQ-RSXGOPAZSA-N 494.538 5.406 0 50 JKAA O=C(OCc1cc2ccc(F)cc2nc1O)c1ccc(CSc2nc3ccccc3s2)cc1 2325879471 WPZCMKQSEAUWQX-UHFFFAOYSA-N 476.554 6.339 0 50 JKAA CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 1076326 FAQAFAIZPVBARC-UHFFFAOYSA-N 458.967 5.409 0 50 JKAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c1 1130727 CZOUAMIXOSIGOC-UHFFFAOYSA-N 488.565 5.424 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 1166690 YXMBOJIQKFQXLY-FGEXJBCWSA-N 495.884 5.499 0 50 JKAA CCCc1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1ccc(Br)cc1 1169221 VEHWJNUTXFQYNL-UHFFFAOYSA-N 491.407 5.803 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 1183154 DSDGROHKAOBPOF-UHFFFAOYSA-N 469.522 5.489 0 50 JKAA COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1Cl 1191692 LFTXFECPBILQSV-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA C[C@H](NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)c1ccccc1 1200518 LWMVXSPMJNALGW-HNNXBMFYSA-N 473.579 5.066 0 50 JKAA COc1ccc(-c2nc3c(c(C)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)cc1OC 1209524 AIKBFXNXNUDSSN-UHFFFAOYSA-N 455.514 5.584 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl 2172396 XZDDFRYEWLVHMS-ZDUSSCGKSA-N 479.134 7.396 0 50 JKAA COc1cc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)cc(OC)c1OC 2998992 OISNDDCRLAMGDO-UHFFFAOYSA-N 473.312 6.080 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c1 3053001 JNKDAEYHKWPQDL-INIZCTEOSA-N 499.678 6.023 0 50 JKAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3137317 IMBRNIPJHNWRGW-SFHVURJKSA-N 460.858 5.909 0 50 JKAA O=C(Nc1ccccc1-c1ccccc1)c1cc(-c2ccccn2)nc2ccc(Br)cc12 6457453 JUKOERYPVIWFMN-UHFFFAOYSA-N 480.365 6.979 0 50 JKAA C[C@H](O)c1cccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)c1 8444405 CTQREKOBNCIRTE-ZBINZKHDSA-N 470.904 5.564 0 50 JKAA CO[C@H](C(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1)c1ccccc1 12151268 ZIAGJJZMSUOPDN-SANMLTNESA-N 487.531 5.122 0 50 JKAA Cc1nc2cc(NC(=O)CC[C@H]3CN(Cc4ccc5ccccc5c4)CC[C@H]3N(C)C)ccc2s1 12244704 PQKLXUMVLHAIJH-RPLLCQBOSA-N 486.685 5.929 0 50 JKAA Brc1c([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)ccc2c1OCO2 12376061 HMYRFBKQTVOQQO-AREMUKBSSA-N 486.365 6.611 0 50 JKAA CCCC[C@@H](C(=O)Nc1cc(C)ccc1C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18068305 XPXYADZVDSSRNE-QXUAYGSHSA-N 492.619 5.693 0 50 JKAA COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(C)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 25577665 ISMNVDQZCRUTBB-RCZVLFRGSA-N 467.352 6.063 0 50 JKAA CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]4[C@H]3C[C@H](O)[C@@]2(O)C1 43760029 VOKRVQWGBJYQCH-FLTUUUFBSA-N 462.715 6.125 0 50 JKAA CC[C@@](C)(Oc1ccc(C2(c3ccc(O[C@](C)(CC)C(=O)OC)cc3)CCCCC2)cc1)C(=O)OC 97756890 BLRWRJWBNUTWLC-FQLXRVMXSA-N 496.644 6.378 0 50 JKAA C=CC(=O)NCc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)Cc3ccccc3-4)cs2)cc1 195709865 SGERISQTGYOQCU-UHFFFAOYSA-N 451.551 5.436 0 50 JKAA Fc1cccc(Cl)c1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN21 226982571 NVGSMHKVDLNIGS-OXQOHEQNSA-N 463.759 6.545 0 50 JKAA COc1ccc(-c2csc(C3=C(O)CN([C@H](c4nc5ccccc5[nH]4)C(C)C)C3=N)n2)cc1 252551316 UBNVFYGXXOSUGR-QFIPXVFZSA-N 459.575 5.654 0 50 JKAA CC(=O)O[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]12C 257357067 LWBBPEXJXNZKIX-AKQXDROUSA-N 462.627 5.070 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)c2)cc1 263640022 TVZRACWHYJVYGC-UHFFFAOYSA-N 471.910 7.223 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]6(CC[C@H](C)CN6C(C)=O)[C@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 1857524446 CUIHFVBXGFUGAP-GZFFKGFZSA-N 497.720 6.117 0 50 JKAA Cc1cc(OCc2cccc(-c3nn[nH]n3)c2)ccc1NC(=O)c1cccc(-c2ccccn2)c1C 1875358395 UUWWTTFNFZSYOX-UHFFFAOYSA-N 476.540 5.377 0 50 JKAA CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)sc2c1 657014 MURRNJTXKMERAD-UHFFFAOYSA-N 493.997 5.821 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 862313 FNBBVEOXLRWLNL-QQNJPBSNSA-N 462.332 5.133 0 50 JKAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1ccc(F)cc1 949969 SFWDDURZMTXHDK-UHFFFAOYSA-N 469.339 5.206 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(Br)cc2)cc1OC 1174867 RMUJKIAGFQKEFY-UHFFFAOYSA-N 478.346 5.571 0 50 JKAA O=C(Nc1cccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1)c1ccco1 1182848 RKSKMBNQWYXTMW-UHFFFAOYSA-N 494.370 5.574 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c2C(N)=O)C1 1839687 NNKCIQFJHLPGKL-LLVKDONJSA-N 474.007 5.012 0 50 JKAA Brc1ccc(OCc2nnc(SCc3ccccc3)n2-c2ccccc2)cc1 2363101 BWEJJQYMCXXEMU-UHFFFAOYSA-N 452.377 5.901 0 50 JKAA O=C(O)C[C@@H](Cc1cccc(C(F)(F)F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385888 SHSVTUCIAQWRSI-GOSISDBHSA-N 469.459 5.630 0 50 JKAA CC(C)(C)c1cc(CSCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O 2556268 UDFARPRXWMDFQU-UHFFFAOYSA-N 470.763 8.721 0 50 JKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccccc2N2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 2751282 YLWWCKOVJSYBFW-MHZLTWQESA-N 475.500 5.577 0 50 JKAA CCOc1ccc(-c2cc(C(=O)NCc3cnn(CC)c3C)c3cc(Br)ccc3n2)cc1 2789218 BHICEUBQSBNGDZ-UHFFFAOYSA-N 493.405 5.518 0 50 JKAA CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1CC 2853878 YDIVKUYGUCIMNP-UHFFFAOYSA-N 499.434 6.075 0 50 JKAA CCC(=O)N1CCN(c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2)CC1 2861629 KHSRVVBGCIYERF-UHFFFAOYSA-N 462.402 5.519 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccc(F)cc1 2983350 KWIRJSIYANSHQH-AWEZNQCLSA-N 489.614 5.545 0 50 JKAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2nc(SCc3ccccc3F)nc2N1 8591637 KWBAOEOOOWZBII-NRFANRHFSA-N 477.590 5.699 0 50 JKAA Cc1ccc(Cn2c(CN3CCC(C(=O)NCc4ccccc4C)CC3)cc3ccccc32)cc1 8607048 OMJVKIJMYZNHLK-UHFFFAOYSA-N 465.641 5.835 0 50 JKAA O[C@H](CNCc1ccco1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 8670964 BSYTXNNGKZNYPB-OAHLLOKOSA-N 478.184 5.063 0 50 JKAA aggregator Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nc2ccccc2n1-c1ccccc1 8856547 VIXAARUGCWVACW-DHLKQENFSA-N 468.626 5.261 0 50 JKAA COc1ccc(CN2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2)cc1F 9379762 LJCGBOSBJNWTFJ-UHFFFAOYSA-N 468.985 5.482 0 50 JKAA C/C(=C\c1ccco1)CN1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(C3CCCC3)C2=O)CC1 12036780 ANAUKDJLZSSMBF-YJWXQWNFSA-N 479.596 5.010 0 50 JKAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5ccccc5F)cc4c3)CC2)c1 12197593 QFVUCAWHEYBRBM-UHFFFAOYSA-N 472.560 5.294 0 50 JKAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCCC[C@@H]1c1nc2cc(F)ccc2[nH]1 12242009 ACQBQMCFXOWWJF-NOZRDPDXSA-N 490.604 5.453 0 50 JKAA CN(C(=O)c1ccco1)[C@H](Cc1ccccc1Cl)C1CCN(Cc2cccc(F)c2)CC1 12279088 NLIOVASRZRTENI-XMMPIXPASA-N 454.973 5.668 0 50 JKAA Cc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=S)Nc3cc(C)ccc3C)C2=O)cc1 13882154 ZGOJUMOKIASGAH-RUZDIDTESA-N 471.626 5.185 0 50 JKAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(C(=O)OC)n2CC(C)C 14745862 PBPBWECWUTXDTN-UHFFFAOYSA-N 450.583 5.261 0 50 JKAA COC(=O)c1sc2nc(CN(C)Cc3nc(-c4ccccc4)cs3)ccc2c1NC(=O)C1CC1 15001712 YYTCKJZQJQBROI-UHFFFAOYSA-N 492.626 5.187 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCCC1 16400965 GISGBMUGQDWWSU-UHFFFAOYSA-N 453.995 6.205 0 50 JKAA Clc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25577295 LERVMPPBRAUOKQ-RSXGOPAZSA-N 479.794 8.042 0 50 JKAA O=C(Nc1ccc(N2CCC(NC[C@@H](c3ccc(F)cc3)N3CCCC3)CC2)cc1)C1CCCC1 32523846 VWWKRUDDXRRPIS-NDEPHWFRSA-N 478.656 5.350 0 50 JKAA O[C@H](CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1 49590110 OYGDOCFZQVGFIP-HHHXNRCGSA-N 450.504 5.920 0 50 JKAA in-man C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 101636343 ZGBCZPRVJNMDMZ-CGWFDZAZSA-N 467.952 5.666 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)cc3)cc2)cc1 229920098 FCVYCZZPFUBHJB-AFWDCEBSSA-N 468.553 5.965 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@@H]1[C@H]3CC[C@@H]([C@@H](C)CCC(=O)O)[C@]3(C)CC[C@H]12 257358976 XSDQBBRWWRPKEO-ICLDGLHRSA-N 476.654 5.620 0 50 JKAA O=C(c1ccccn1)N1CCC[C@@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 299762448 WTGQCSARHXDTPL-RUZDIDTESA-N 469.629 5.392 0 50 JKAA O=C(N[C@H](C(=O)O[C@@H](C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 390832727 RTIIISRPBYSZGD-IZZNHLLZSA-N 464.521 5.081 0 50 JKAA COc1cccc(-c2nc(-c3cc4cc(Br)ccc4[nH]3)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526821 ZVZUDVAKQLPLNA-UHFFFAOYSA-N 492.329 5.630 0 50 JKAA CC(C)(C)c1ccc(N(C(=O)c2ccccc2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 1875362703 PMSOMUCRHKWOFI-HHHXNRCGSA-N 469.629 6.216 0 50 JKAA COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(F)c(F)c2F)c(Cl)c1Cl 2325817109 IYQPUTRDYMPZFH-UHFFFAOYSA-N 462.276 5.887 0 50 JKAA CCc1cccc(Cc2cnc(NC(=O)CCc3nc(O)c4c5c(sc4n3)CCCC5)s2)c1 2325852824 UVPSYPARVLDAON-UHFFFAOYSA-N 478.643 5.457 0 50 JKAA Cn1cnc2c1CCC[C@H]2C(=O)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 2325854112 OKMKQNQRKMHMBP-CQSZACIVSA-N 454.905 5.198 0 50 JKAA COc1ccc(-c2c(C(=O)OC(C)(C)C)cc(OC(C)=O)c3cc(OC)c(OC)cc23)cc1OC 639890 KYCVFXNLQDHUOO-UHFFFAOYSA-N 482.529 5.422 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)Cc1ccc(OC)c(OC)c1 656945 DHODYTBFNASBRG-UHFFFAOYSA-N 459.951 5.444 0 50 JKAA Cc1cccc(NC[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1 820875 RHEAMHUORDACEJ-GOSISDBHSA-N 488.223 6.101 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1 882041 PWWKWXZITWZNDL-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA C[C@@]12C(=O)N(c3ccc(OCc4ccccc4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1115072 WBWQDVJOAZMCEU-JNYLOVITSA-N 471.556 6.052 0 50 JKAA Cn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 1181393 PUGFBHAJSIVBQW-UHFFFAOYSA-N 462.962 5.363 0 50 JKAA CCOc1cccc([C@H]2Nc3ccc(Br)cc3-c3nnc(SCC)nc3O2)c1OC 2087078 AEKSBQRIUIJSPW-IBGZPJMESA-N 489.395 5.324 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=S)NC(=O)c1ccc(F)cc1 2980788 OTQFWGZTDJHPJI-UHFFFAOYSA-N 474.344 6.376 0 50 JKAA O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccccc1Sc1ccccc1 3017006 UZYUUAHBPAZYDI-UHFFFAOYSA-N 490.606 5.656 0 50 JKAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)c(C)c1 3051474 GHWLVWILXPFYAC-FQEVSTJZSA-N 480.848 5.869 0 50 JKAA COc1cc(CC2=NCCc3cc(OC)c(OCc4ccccc4)cc32)ccc1OCc1ccccc1 4571433 PWPYCQZDONPMGI-UHFFFAOYSA-N 493.603 6.450 0 50 JKAA CCOC(=O)c1[nH]c2c(c1CCc1cccc(OC)c1)C(=O)C[C@H](c1ccc(OCC)cc1)C2 9559845 ZEHMHMDTFUWMSU-HXUWFJFHSA-N 461.558 5.297 0 50 JKAA COc1cccc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@H]2CCCO2)c1 12160822 LSARHOKKDYEXTP-XMMPIXPASA-N 451.588 5.200 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C 13298682 RIXNFYQZWDGQAE-LVLMHCORSA-N 498.748 7.804 0 50 JKAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3ccc(F)c(F)c3)CC2)N1CCc1ccccc1 14532268 MISKBMRRLQIYDQ-UHFFFAOYSA-N 489.566 5.007 0 50 JKAA C[C@]1(c2ccncc2)Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 19913004 DZKBQHXPOBVWSY-AOYPEHQESA-N 470.370 6.414 0 50 JKAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20605212 IDUJNYFNUXYQOF-UHFFFAOYSA-N 464.296 5.483 0 50 JKAA FC(F)(F)Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 25579363 PNXSJGAKSGNJAD-IFMALSPDSA-N 489.291 6.590 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(OC)c(OC)cc2OC)cc1 25582497 AHBMFRSBHFCHNO-WXVAWEFUSA-N 460.530 5.353 0 50 JKAA C[C@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)c4cccc(Br)c4)ccc32)C1 55236383 MUUFOIGJPKQUNH-QGZVFWFLSA-N 475.390 5.628 0 50 JKAA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3cccs3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 100722278 VDJMILZIOPAUCW-CEXWTWQISA-N 478.879 5.471 0 50 JKAA Clc1ccc(-n2c(SCc3nnc(Cc4ccccc4)o3)nnc2-c2cccnc2)cc1Cl 109529390 GHDZHZUBGBDODW-UHFFFAOYSA-N 495.395 5.902 0 50 JKAA CC(=O)OC1=C([N+](=O)[O-])C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@H]2C1 118915741 DGKDEDUBBLOJLK-DBCRIZFOSA-N 473.698 7.769 0 50 JKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 239174378 PXUGJCJWSWLSBM-HLIPFELVSA-N 478.898 5.084 0 50 JKAA CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3=O 253388627 NJVHLJAPSJFFSB-QDRGDOLYSA-N 454.695 6.972 0 50 JKAA biogenic COc1cccc2cc([C@H]3CC(c4cccc(C)c4)=NN3C(=O)c3ccccc3F)c(Cl)nc12 328597070 DCVKZZFPKNLMQQ-HSZRJFAPSA-N 473.935 6.336 0 50 JKAA O=C(Cc1csc(-c2ccccc2Cl)n1)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775942393 HSSCYESOHJKBTE-UAPYVXQJSA-N 480.033 5.337 0 50 JKAA COc1ccc([C@@H]2CCN(C(=O)c3cc4c(C)nn(-c5ccc(Cl)cc5)c4s3)C2)cc1 1776002826 GJLNHXMGWSOFIL-QGZVFWFLSA-N 451.979 5.687 0 50 JKAA CSc1ccc(-c2nsc(NC(=O)c3cc(-c4ccccc4)nc4c3c(C)nn4C)n2)cc1 1776005071 ZVNWPSPMUWCKQT-UHFFFAOYSA-N 472.599 5.436 0 50 JKAA CC[C@@H](C)NC(=O)c1cccc(CNC(=O)Nc2ccc(Nc3cccc(SC)c3)cn2)c1 1875329138 HCZGFVVKWCLZNZ-QGZVFWFLSA-N 463.607 5.397 0 50 JKAA CCCC[C@H](C(=O)N1CCCC[C@H]1CNc1ncnc2sc3c(c12)CC[C@H](C)C3)C(C)C 1875336519 GZHSWPUYYSUKDN-UFYCRDLUSA-N 456.700 6.072 0 50 JKAA Cc1ccccc1OCc1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1 1114402 UHMGEEXPAJJPRB-UHFFFAOYSA-N 454.280 5.232 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl 1147831 YNHWRGQKXLOOHU-UHFFFAOYSA-N 490.803 6.020 0 50 JKAA O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)Nc1ccccc1F 1176910 IDRMPHDNMJMSBC-UHFFFAOYSA-N 471.966 6.072 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)c1ccc2c(c1)OCCO2 1179049 KHDJASIVKLXKIC-UHFFFAOYSA-N 455.297 6.134 0 50 JKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1 1784718 NETSIAIKOPCTAH-UHFFFAOYSA-N 468.716 6.022 0 50 JKAA COc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccccc1Cl 2177978 GBNFXGVUSNPSHS-INIZCTEOSA-N 460.799 6.541 0 50 JKAA COc1ccc(N(C(=O)CCc2ccccc2)c2nc(-c3ccc(C)cc3)c(C)s2)c(OC)c1 2838922 QEHIRSXISKWXGO-UHFFFAOYSA-N 472.610 6.742 0 50 JKAA COc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(C)C)cc2)cc1 2862403 RZSNQXBEGVVESJ-RUZDIDTESA-N 473.956 6.324 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Br)cc3)nc2c1 2982153 AZOGPOXQWOCIGE-UHFFFAOYSA-N 480.387 6.001 0 50 JKAA CCCC[C@H](C(=O)Nc1ccccc1OC)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8396816 KTPTYAVHLUXAIO-ASIFQIRFSA-N 494.591 5.085 0 50 JKAA CC(C)Oc1ccccc1-c1cc(C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)c2ccccc2n1 8455465 MSABQFUTZCDOIQ-XMMPIXPASA-N 475.442 5.110 0 50 JKAA CCCN1C(=O)c2cc(C(=O)Nc3cccc(C(C)=O)c3)ccc2[C@@H]1Nc1cccc(C(C)=O)c1 9609101 PAYSMRSDGRWHAI-AREMUKBSSA-N 469.541 5.321 0 50 JKAA COc1ccc(OC)c(CN2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)c1 12040357 GPXNEALVPSRDBR-UHFFFAOYSA-N 480.612 5.911 0 50 JKAA O=C(Nc1ccc(N2CCC(N[C@@H](CCn3ccnc3)c3ccccc3)CC2)cc1)C1CCCC1 12245729 FGQGYWILSVYNHD-NDEPHWFRSA-N 471.649 5.402 0 50 JKAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](c4ccccc4)C3)CCC(=O)N2)c2ccccc12 12513737 ZEYLOROHQAVYCZ-HLADLETHSA-N 470.613 5.226 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3ccc(C)s3)cnc2n1CC(C)C 14532587 POENDRWYQRSFLK-UHFFFAOYSA-N 477.590 5.108 0 50 JKAA CCOc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(Br)cc2)cc1 15775655 XNNJRUZYFAQTJU-XQNSMLJCSA-N 479.374 5.566 0 50 JKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1sc2cc(Cl)ccc2c1Cl 20479113 HSGHIOVAFLWDBH-UHFFFAOYSA-N 484.227 7.346 0 50 JKAA CCCN1C/C(=C\c2ccc(C)o2)C2=NN(/C(C)=C\C(=O)OCC)[C@H](c3ccc(C)o3)[C@H]2C1 22017431 DUTYUKABQLVQFN-MDFGERJQSA-N 451.567 5.094 0 50 JKAA Cc1ccc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c1 100478787 SWLHXUUOTLGHAR-XGFDYLOESA-N 461.561 5.629 0 50 JKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccc(Br)cc1)O2 100727258 FJYAAEOSCIUICM-AHWVRZQESA-N 489.800 7.498 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)C3CCC(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)CC3)cc2)cc1 101257489 QNGZCVKHJVJROG-XBJVPFAFSA-N 470.569 5.092 0 50 JKAA O=C(CSc1ccccc1Cl)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 229538681 ZTKCGZQNKATUCD-TWNBJZMYSA-N 485.099 7.378 0 50 JKAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N1CC(O)=C(c2nc(-c3ccccc3)cs2)C1=N 252571001 XNRFPRKORCFPAL-NRFANRHFSA-N 456.571 5.940 0 50 JKAA CC(C)c1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 253471117 LYJYZVIBXGVETA-LCQQBMRFSA-N 484.596 5.127 0 50 JKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]12C 257347082 RRZITORCNOSKDV-LZWMZJOFSA-N 490.681 5.708 0 50 JKAA O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1cn2cc(C(F)(F)F)cc(Cl)c2n1 263639958 PUQCRLGYELJMID-UHFFFAOYSA-N 457.161 5.004 0 50 JKAA O=C(Nc1sc([C@@H]2C[C@H]2c2ccccc2)nc1-c1ccccc1)c1ccc(Br)cc1 1857799080 NCDSJFGOBGMFSL-LEWJYISDSA-N 475.411 7.096 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1Cl 1857799747 YLZWQMYIBGKFBW-KRWDZBQOSA-N 496.394 5.938 0 50 JKAA CCOc1cc(CNc2cccc(C(F)(F)F)c2)cc(Cl)c1OCC(=O)NC(C)(C)C 679368 IXOFYOVKOICEKZ-UHFFFAOYSA-N 458.908 5.663 0 50 JKAA CC[C@H](Sc1nc2ccc(NC(=O)c3ccccc3)cc2s1)C(=O)Nc1ccc(C(C)=O)cc1 1112094 KKSNQAZXUPHJIA-QFIPXVFZSA-N 489.622 6.261 0 50 JKAA CC(C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)Nc1ccc(Br)cc1 1175218 SHGFGTRFGPLOMH-QFIPXVFZSA-N 494.389 5.095 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)COc3ccccc3)sc3c2CCCCC3)cc1 1218901 YVSCVSCEEDHUQC-UHFFFAOYSA-N 450.560 5.295 0 50 JKAA Cc1ccc(NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)c(Br)c1 2105292 XIJCVXJCFMDLKQ-UHFFFAOYSA-N 473.414 7.424 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(=O)OC)c3ccccc3n2)s1 2112228 UEIZIOCZLXORFY-UHFFFAOYSA-N 450.585 6.243 0 50 JKAA Cc1ccc(-n2nc3cc(Cl)c(NC(=O)C(c4ccccc4)c4ccccc4)cc3n2)cc1 2145130 QECCFOCUXHROCQ-UHFFFAOYSA-N 452.945 6.153 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1 2493956 KSVFEYSMCRSHOL-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA Cc1sc2ncnc(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2c1-c1ccccc1 2679223 VNEPJIIVVTYOPM-UHFFFAOYSA-N 455.414 6.300 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nnc(S)n4-c4ccccc4C)c3N2)cc1 2793159 RFTLJWMEBOOFBF-MJGOQNOKSA-N 486.523 5.397 0 50 JKAA O=C(Nc1ccc(-c2noc(-c3cccc(Br)c3)n2)cc1)c1cccc(Cl)c1 2918093 ACWFSTRDUNSFAV-UHFFFAOYSA-N 454.711 6.072 0 50 JKAA Cc1c(Nc2nc3ccccc3nc2Nc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C 2972969 NVCAGKPYUXUZHX-UHFFFAOYSA-N 456.937 5.568 0 50 JKAA CC(C)CC(=O)N[C@@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 3123315 GUROZOKUUQRPDO-LBPRGKRZSA-N 451.634 5.138 0 50 JKAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc2)CC1 8432830 IPDBOWBKKCRGBA-VWLOTQADSA-N 480.655 5.579 0 50 JKAA COc1ccccc1-n1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(=O)Nc2ccc(F)cc2)n1 8682855 VBYJQCCUBGJUSI-UHFFFAOYSA-N 494.567 5.387 0 50 JKAA COCCN(Cc1cc2ccc(Cl)cc2nc1-c1ccccc1OC)C(=O)c1ccco1 11783744 XWAYZKIBMWBTDI-UHFFFAOYSA-N 450.922 5.446 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN23)c(Cl)c1 12194438 NEGHQZVMDRIYIP-XLIONFOSSA-N 464.146 6.591 0 50 JKAA Cc1cc(C)c2c(NC(=O)/C=C/c3ccccc3)c(C(=O)NCc3ccc(Cl)cc3)sc2n1 12446521 DXFNQIZMCDLYBN-JLHYYAGUSA-N 476.001 6.148 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(NC(=O)Cc2ccccc2)cc1 12858864 AOGYGEHVSCJAKI-UHFFFAOYSA-N 461.631 5.287 0 50 JKAA CCOC(=O)c1sc(NC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c(C(=O)OC(C)C)c1C 13959773 MRQKJWPSAQEAJA-CVCRILIBSA-N 461.624 5.734 0 50 JKAA Fc1ccccc1CN1CCC(c2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)CC1 14956246 GKLNZZALDSDDPC-QHCPKHFHSA-N 466.626 5.116 0 50 JKAA CCN(CC)[C@@H]1CCN(C(=O)c2c3n(c(C)cc2=O)-c2ccccc2S[C@H](c2ccsc2)C3)C1 15071605 NIHSEULIUQLAAT-NLFFAJNJSA-N 493.698 5.153 0 50 JKAA c1ccc(-c2nnc(CSc3nnc(-c4cccc5ccccc45)n3-c3ccccc3)o2)cc1 16381876 HFBMIUOZVSDNCT-UHFFFAOYSA-N 461.550 6.430 0 50 JKAA CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccc(OCc3c(F)cccc3Cl)cc2)NC(=S)N1 16425277 KPUQCSNHZZUZHD-XMMPIXPASA-N 496.007 5.167 0 50 JKAA CC(C)CC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 25758379 NMSWPZCPZKDYCS-LBPRGKRZSA-N 451.634 5.138 0 50 JKAA CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1[C@]1(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@@H]1C2 230108800 JCFVUQKPWFHZHI-GWPKNNDRSA-N 495.685 6.488 0 50 JKAA biogenic CCCCc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)ccc12 252693151 BEZGOCXNVYFNMX-AQYVVDRMSA-N 491.584 5.774 0 50 JKAA biogenic O=[S@](O)(=Nc1nc2ccccc2nc1-[n+]1ccn(Cc2ccccc2)c1)c1ccc(Cl)cc1 334157029 VHOQRDOZGRCZBD-UHFFFAOYSA-O 476.969 5.041 0 50 JKAA O=C(NCc1ccco1)c1c(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)sc2c1CCCC2 1775976100 JEWBCPNQYKFHAA-RTBURBONSA-N 454.979 5.546 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc(N)cc5)CC[C@]4(C)[C@@H]3CC[C@H]12 1848443844 INJDWBKZKNIFDN-PWGTZEJPSA-N 491.760 8.446 0 50 JKAA COC(=O)[C@H](C(=O)c1cc(-c2ccccc2)nc2ccccc12)C1CCN(C(=O)OC(C)(C)C)CC1 1857777697 JAJFFBSOOWCDSK-VWLOTQADSA-N 488.584 5.521 0 50 JKAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1 1875321697 RKBBUCNDQLTUOJ-UHFFFAOYSA-N 484.947 5.430 0 50 JKAA O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCCN1C(=O)C[C@H](Cc1ccccc1)c1ccccc1 1875347423 UBYHGHLPWBLCQW-NVQXNPDNSA-N 495.450 6.730 0 50 JKAA C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 1875391264 MMZQKSDWKJJLEW-GJZGRUSLSA-N 464.513 5.344 0 50 JKAA Cc1ccc(N(C(=O)c2ccc(C)c(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)C2CCCCC2)nc1 2325723343 ADSATNBPEMOGQF-GOTSBHOMSA-N 459.590 5.358 0 50 JKAA O=C(Nc1n[nH]c2cc(C(F)(F)F)ccc12)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 2325901761 WXUDQHJYUWGQRE-UHFFFAOYSA-N 465.353 6.645 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 647043 LQNJLSFQQYKHKF-DLBZAZTESA-N 483.321 5.823 0 50 JKAA Cc1ccccc1Nc1nnc(-c2ccc(C)c(S(=O)(=O)NCc3ccccn3)c2)c2ccccc12 718339 BYBBXWZZASZXKA-UHFFFAOYSA-N 495.608 5.531 0 50 JKAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccccc2C)cc1 843121 KGSIMENPSIEULG-UHFFFAOYSA-N 486.593 5.651 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2CNc2nc3ccccc3n2C)cc1 892356 ORNJRAYOFWXNNQ-UHFFFAOYSA-N 485.407 5.057 0 50 JKAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Sc2ccccc2)c(Cl)c1 1063573 JKRIXCOYIYZUCY-UHFFFAOYSA-N 491.034 5.195 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)c4cc(Br)ccc4OC)ccc3o2)cc1 1158299 WBDUUQQKVJYCMQ-UHFFFAOYSA-N 453.292 5.527 0 50 JKAA CC(C)c1cc(I)ccc1NC(=O)c1cc2c(ccc3ccccc32)o1 1162592 JJSXKXFMMUPXHR-UHFFFAOYSA-N 455.295 6.566 0 50 JKAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)NC(=O)N1 1164809 BYFSKJJZYRTDEB-MHZLTWQESA-N 478.552 5.219 0 50 JKAA CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 1907669 LXLQOSVRHSCFLC-KSFYIVLOSA-N 467.518 5.430 0 50 JKAA biogenic O=S(=O)(c1ccccc1)n1cccc1-c1ccc(-c2cccn2S(=O)(=O)c2ccccc2)s1 2519480 MMEFPVKVNYNGPF-UHFFFAOYSA-N 494.619 5.159 0 50 JKAA COC(=O)c1c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc2c1CCCCC2 2749922 IXNSSEUDOHEJIT-UHFFFAOYSA-N 479.385 6.326 0 50 JKAA CSc1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 2853976 QNLYCNHVIHJATH-UHFFFAOYSA-N 461.008 5.204 0 50 JKAA CCCCOc1ccc(NC(=O)COc2ccccc2C(=O)Nc2cccc(Cl)c2C)cc1 3003447 LEJDJTQXQCEUIC-UHFFFAOYSA-N 466.965 6.097 0 50 JKAA COc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(F)cc3)c3nc[nH]c(=O)c23)cc1 8430274 GPVVGRAESYGPAB-UHFFFAOYSA-N 455.489 5.263 0 50 JKAA O=C1CC[C@@](CCC(=O)N2CC[C@@H](c3ccccc3Cl)C2)(Cc2ccc3ccccc3c2)N1 11787164 HBDZBIGSJKGNGH-QDPGVEIFSA-N 461.005 5.481 0 50 JKAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)Cc2ccc(-c4ccccc4)cc2)CC3)cc1 12051892 KHFAKSRIRRNUJI-SANMLTNESA-N 470.638 5.885 0 50 JKAA O=C(CCCCC(=O)Nc1ccccc1Oc1ccccc1)Nc1ccccc1Oc1ccccc1 12562766 BTFMTCIXPJZBMD-UHFFFAOYSA-N 480.564 7.409 0 50 JKAA CCc1ccc(CNc2cnc3c(c2)c(NC(=O)c2ccoc2)c(C(=O)OC)n3CC(C)C)cc1 14540743 LGMBQGDNJJQFDE-UHFFFAOYSA-N 474.561 5.499 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)/C=C/c3ccccc3F)CC2)N(C)C(=O)CC(C)C)c1 14879079 OXVOEUYYECUKAO-DBQZHCBRSA-N 480.624 5.202 0 50 JKAA CCOc1cc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)ccc1O 14882595 MGCDMBORCUQHPZ-DEOSSOPVSA-N 478.658 5.448 0 50 JKAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccccc2F)c1)C(=O)C1CCCCC1 14985507 SYEWTVHUVAPVEX-SANMLTNESA-N 466.597 5.025 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 25576713 JBOBXRUHHLBHDG-SQHAQQRYSA-N 473.359 6.899 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccncc2)cc1OC 25579229 DUXHASAXTAZXLM-WMZHIEFXSA-N 456.329 5.648 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2F)cc1 25582837 QAHQUHOKYJJTHV-JTHBVZDNSA-N 453.311 5.839 0 50 JKAA CN1/C(=C\C=C2/CCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21 34349820 MXPJNKUYLFSVGS-UHFFFAOYSA-N 470.080 7.773 0 50 JKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 40448904 BHYOQNUELFTYRT-QBUDHTHLSA-N 466.728 7.216 0 50 JKAA in-vitro O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCC[C@@H]4Cc4ccccc4)nn3)cc2)c1 169340076 SSSCOJOXPDDHOO-RUZDIDTESA-N 466.541 5.376 0 50 JKAA in-vitro Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OCc5ccccc5)cc4)[C@H]3C2=O)cc1 245311658 PQWOEEQMSCRUAP-SSBOKUKZSA-N 490.559 5.625 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H]4[C@@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@@H]4C)C1 253498824 LVRAKYNQYKVPIK-ZFPFOUFCSA-N 458.683 6.365 0 50 JKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1n[nH]c2c1COc1ccccc1-2 888090858 XUKBFJCEJXVFJX-HOSFBAFGSA-N 483.656 6.533 0 50 JKAA COc1cc(NC(=O)c2cc3ccccc3cc2OCC(=O)NC(C)(C)C)c(OC)cc1Cl 717298 LMACUXBVERHZIR-UHFFFAOYSA-N 470.953 5.056 0 50 JKAA O=C(CSc1nnc(-c2ccccc2F)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1F 1058134 OWIHUMMBPVMYNZ-UHFFFAOYSA-N 474.895 5.736 0 50 JKAA COc1cc(C(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)cc(OC)c1OC 1170444 QGMJFAXNQXQIDF-UHFFFAOYSA-N 453.347 5.319 0 50 JKAA O=C(Nc1ccccc1Cl)[C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1175929 OHVZDKBLDIWGCK-HXUWFJFHSA-N 473.743 5.493 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(OC)c(Br)c4)ccc3o2)cc1 1193801 DUDLKLBFEMEXEO-UHFFFAOYSA-N 453.292 5.527 0 50 JKAA COc1cccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4OC)c(C(F)(F)F)oc3c2)c1 1777154 CRBAMQNVLOALAI-UHFFFAOYSA-N 470.399 5.715 0 50 JKAA biogenic CCOc1ccc2ccccc2c1C(=O)Nc1scc(-c2ccc(C(C)C)cc2)c1C(=O)OC 2091337 ZGBXSLLJSSZWOL-UHFFFAOYSA-N 473.594 7.129 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2ccc(Br)cn2)sc(C)c1-c1ccccc1 2851439 SYDGUKZHILUJCI-UHFFFAOYSA-N 476.421 5.867 0 50 JKAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c(C)c1 3052007 IGKUOGDLEQMYES-INIZCTEOSA-N 499.678 6.023 0 50 JKAA Fc1cccc(Cl)c1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 3461417 BMWPTJLDNHATMK-NRFANRHFSA-N 450.926 6.127 0 50 JKAA COCCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C2Cc3ccccc3C2)CC1 11970460 GINKOQFOZUOXKA-WJOKGBTCSA-N 469.673 5.021 0 50 JKAA C[C@H]1CCc2c(-c3nnc(SCC(=O)Nc4c(Cl)cccc4Cl)n3C)csc2C1 13325885 HZSHXKMNTXAVMX-NSHDSACASA-N 467.447 5.706 0 50 JKAA CC1(C)[C@H]2CC=C(CN3CCC(O)(c4ccc5oc(C(=O)NCc6ccccn6)cc5c4)CC3)[C@@H]1C2 14979863 AOYBUJVERFSEGW-DHLKQENFSA-N 485.628 5.034 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)c2cc(CC(C)C)on2)C1 14988839 JXXKQNLVBVOAAI-JOCHJYFZSA-N 481.600 5.720 0 50 JKAA COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OCc1ccccc1F 16247551 GNTFCVNTUWOVGN-JAIQZWGSSA-N 467.880 5.420 0 50 JKAA CSc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 18057995 XAFDVTZFXFYEQN-ZRBLBEILSA-N 464.974 5.109 0 50 JKAA CSc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccc(C(F)(F)F)cc3)c(N(C)C)nc2c1 20149593 GEGKPCVCAYIJDJ-UHFFFAOYSA-N 499.558 6.477 0 50 JKAA COc1ccccc1CNC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Br)cc12 20368466 ZGVJWHFJKXFWBF-UHFFFAOYSA-N 461.359 5.911 0 50 JKAA Cc1ccccc1N[C@H](NC(=O)c1cccc(I)c1)C(Cl)(Cl)Cl 25578405 HBNTWWDXIMKWAF-OAHLLOKOSA-N 483.564 5.138 0 50 JKAA O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C(=O)O)(c2cccc3ccccc23)CC1 44122502 LWIHHXOSAQLJHG-UHFFFAOYSA-N 477.560 6.207 0 50 JKAA CCOC[C@](C)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)OCc1ccccc1 145927933 OWJOLPLPQSNCIM-YWEHKCAJSA-N 484.011 6.192 0 50 JKAA Brc1cccc2c1-c1ccccc1C21c2ccccc2-c2c(Br)cccc21 148121565 BVIUGLKKCVUUJA-UHFFFAOYSA-N 474.195 7.555 0 50 JKAA COc1ccc2occ([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6)coc5c43)c(=O)c2c1 253396343 BAEMYGPLUXXMIN-GOSISDBHSA-N 466.445 5.016 0 50 JKAA biogenic O=C(C[C@@H](c1ccc(O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCCCC1 253408039 KIPWJOWEAOVMGL-NRFANRHFSA-N 485.536 5.111 0 50 JKAA biogenic CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1 255260724 QFJUYMMIBFBOJY-XHKYNCPXSA-N 476.742 5.712 0 50 JKAA biogenic CCC(=O)N(C)[C@@H](Cc1cccc(C(F)(F)F)c1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1 299755703 DBMDOQCKQANLMR-DEOSSOPVSA-N 490.566 5.184 0 50 JKAA CC[n+]1c(/C=C/C=C/C=C2C=C(c3ccccc3)N(C)C(c3ccccc3)=C2)sc2ccccc21 685944663 ZHMGRBMRWNLAGO-UHFFFAOYSA-N 473.665 7.732 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)N[C@H](C)c2ccccc2)cc1 1775975764 LAHREUMWOUXFJJ-ZPJFYFFZSA-N 493.651 6.945 0 50 JKAA O=C(c1ccc(Br)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 1775976814 QHYNYJWJSHJARM-VQTJNVASSA-N 494.772 6.822 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)no2)cc1OC 1857800648 OBMQDYLPMREVIH-UHFFFAOYSA-N 457.511 5.888 0 50 JKAA O=C(N1C[C@H](C(F)(F)F)[C@@H](C(F)(F)F)C1)[C@@]1(Cc2ccccc2)CCc2ccccc2C1 1875343329 XOIMQJXLODQPFF-JAXLGGSGSA-N 455.442 5.604 0 50 JKAA C[C@@H]1CC=CC[C@H]1[C@H](C(=O)NC1CCCCC1)N(C(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 1875362908 YLGFOQMAPFUYQT-HCLMJZEPSA-N 486.700 7.051 0 50 JKAA N[C@@H]1CCCc2cc(-c3nc(-c4ccc(-c5csc(-c6ccncc6)n5)cc4)no3)ccc21 2325821855 GSSIBMHBAQGODN-JOCHJYFZSA-N 451.555 5.925 0 50 JKAA Cc1ccccc1CNc1ccccc1NC(=O)c1cc2cccc(C(F)(F)F)c2nc1O 2325841737 FFPGLCQBEXJDDP-UHFFFAOYSA-N 451.448 6.132 0 50 JKAA COc1cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)ccc1OC(=O)c1ccc(Cl)cc1 629370 PHKMYHGPTSGUII-JOCHJYFZSA-N 457.913 6.195 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)sc(C(=O)N(CC)CC)c1C 994711 XHDUBCBMBTVWRI-OAHLLOKOSA-N 481.014 5.083 0 50 JKAA Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c1C 2230855 TYZHFFQLOMUQRV-UHFFFAOYSA-N 494.414 5.496 0 50 JKAA COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)Nc2ccc(Br)cc2)cc1 2836505 AVYDUDFABGDELH-UHFFFAOYSA-N 494.172 6.269 0 50 JKAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cccc(Cn2cc(Cl)cn2)c1 2852988 GWUTWNNEHKAIHT-UHFFFAOYSA-N 497.045 5.833 0 50 JKAA CCOC(=O)c1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 2855891 YCEMRKDSUZWKAS-UHFFFAOYSA-N 481.574 5.233 0 50 JKAA COc1cccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c1OC 3640725 LXXBZHZIXLJMMW-QHCPKHFHSA-N 458.543 5.351 0 50 JKAA CCOC(=O)c1c(C(=O)OCC)c2c3ccccc3ccn2c1C(=O)c1ccc(Cl)cc1Cl 4542988 SABVEALFMMQMSI-UHFFFAOYSA-N 484.335 5.984 0 50 JKAA CCC(=O)N1c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2[C@H](C)CC1(C)C 8397722 RBUJVYBDCNGSGA-RUZDIDTESA-N 473.660 8.098 0 50 JKAA O=C1CC[C@@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)CCN1Cc1cccc(C(F)(F)F)c1 12193011 RCWSECFAGYMHOM-JOCHJYFZSA-N 480.958 5.224 0 50 JKAA O=C(c1cncc(Br)c1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 12375984 HUHIPWIDNVSBFL-QFIPXVFZSA-N 470.798 5.045 0 50 JKAA CC(C)CCOC[C@@H]1C[C@]2(C[C@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 12382233 JCFKAXYHTKFVAS-BJQRDSPESA-N 478.998 5.067 0 50 JKAA COc1cc([C@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC 12418632 DUOUCFGQJFWYBU-LADGPHEKSA-N 471.912 5.036 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NC[C@@H](C)c3ccccc3)cnc2n1CC(C)C 14541265 HTQBGVSMPFMXGC-LJQANCHMSA-N 485.588 5.342 0 50 JKAA CN(Cc1cccc(OCC[C@H]2CCCCN2C(=O)c2ccoc2)c1)Cc1cccc2cccnc12 14882579 CKJSLWPVJBYSPK-HHHXNRCGSA-N 483.612 5.924 0 50 JKAA Cc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)Nc4ccc5c(c4)OCO5)cc3c2)CC1 14978642 ITUIPCDCGHXSQY-UHFFFAOYSA-N 484.552 5.206 0 50 JKAA COc1ccc(/C=C/CN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccco3)C3CC3)CC2)cc1 14989140 NPMXZSBPOJFQIT-LYZZWCSJSA-N 484.640 5.930 0 50 JKAA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)NCCCn2ccnc2)cc1 16213150 BSQVDTGHKJPDSE-ULJHMMPZSA-N 488.975 5.082 0 50 JKAA CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@H](c2cc(Cl)c(OC(C)C)c(Cl)c2)NC(=O)N1 16474854 RMTTVPNARHAHFS-FQEVSTJZSA-N 462.377 5.664 0 50 JKAA O=C(C1CC1)N1CCOc2c(cc(-c3ccc4sc5ccccc5c4c3)cc2OC[C@@H]2CCOC2)C1 19957102 KRCAJNPSUOSMGU-LJQANCHMSA-N 499.632 6.268 0 50 JKAA Cc1ccc([C@H]2SC[C@@H]3C(=O)N(c4c(C)nn(Cc5ccccc5Cl)c4C)C(=S)N32)cc1 20607420 MWSGZSRJPCNYBP-NFBKMPQASA-N 483.062 5.258 0 50 JKAA 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]3O[C@]4(CC[C@@H](C)CO4)[C@@H](C)[C@@H]32)C1 95588967 CVKZWRTYHCDWTE-RSEFXUKDSA-N 472.666 5.544 0 50 JKAA biogenic COC(=O)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1 138645617 CTEHAJJGIQWSPZ-RAUXBKROSA-N 455.576 5.319 0 50 JKAA CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@H]([C@H](C)C(=O)O)CC[C@H]1C 245229870 HSZFOQSMGNAIJM-LCOWFGJOSA-N 465.634 6.213 0 50 JKAA CC[C@H](CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 257349426 OBDWLCLHGLNWSF-FFPIAICVSA-N 456.755 8.740 0 50 JKAA COc1ccccc1N=c1[nH]nc(SCc2nc3ccc(F)cc3n2-c2ccccc2)s1 1875342255 HEVNACWMXUBRIM-UHFFFAOYSA-N 463.563 5.483 0 50 JKAA COc1ccc(-n2nc(COC(C)(C)C)nc2-c2cc3c(F)cc(Br)cc3[nH]2)cn1 1875349427 WTFDSCBAHWLOPH-UHFFFAOYSA-N 474.334 5.036 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)COc3ccccc3)sc3c2CCCCC3)c(OC)c1 644071 WNFDPEKRTRXYCL-UHFFFAOYSA-N 480.586 5.304 0 50 JKAA COC(=O)c1ccccc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1 650603 OAVFWKXKMXNVSE-ZDUSSCGKSA-N 461.465 5.068 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c(C)c1 673925 UNTGLGIWMSIELJ-UHFFFAOYSA-N 456.567 6.024 0 50 JKAA CN(c1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 1006210 KPPNEXALYDXJGN-UHFFFAOYSA-N 468.884 5.436 0 50 JKAA Cc1c(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)oc2ccc(Cl)cc12 1051685 MQSWZOBEEYKEGD-UHFFFAOYSA-N 468.962 5.468 0 50 JKAA COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)c1 1080661 HGMADZIWYMMLAI-SANMLTNESA-N 468.557 5.598 0 50 JKAA COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c(Br)cc1O 1181015 PFXBGGOXTOCOPR-APSNUPSMSA-N 454.729 5.053 0 50 JKAA Cc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C 1245096 NKQNZMPVGGAOND-UHFFFAOYSA-N 460.603 5.294 0 50 JKAA Cc1cccc2c(C(=O)Oc3ccc4ccccc4c3)cc(-c3ccc(Br)cc3)nc12 2331267 MDORXNKTQUYSHZ-UHFFFAOYSA-N 468.350 7.345 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3ccccc3c2=O)cc1 2383175 XDOJGACGHLMITB-UHFFFAOYSA-N 479.989 5.477 0 50 JKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 2770301 MRXMTDZHGOJWMW-UHFFFAOYSA-N 481.987 6.307 0 50 JKAA COc1ccc(CN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(C(C)(C)C)cc2)cc1 2859533 TZZBWXNVZICMOD-RUZDIDTESA-N 453.538 5.845 0 50 JKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc(I)ccc1Cl 2862050 AGRIJURGRJIZFH-UHFFFAOYSA-N 496.688 5.051 0 50 JKAA CCCCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2869102 ZNTVAJDJVQXEQA-UHFFFAOYSA-N 465.663 5.183 0 50 JKAA biogenic O=C(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 2874488 RFQSZQDGGPJIFS-UHFFFAOYSA-N 459.173 5.998 0 50 JKAA COc1ccc(OC)c(NC(=O)c2c(C)c(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1 2922236 VMRARNQWSLGQOG-UHFFFAOYSA-N 467.352 6.787 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)c(C)c1 2995735 IERJNVUGYXKYPV-UHFFFAOYSA-N 458.967 5.084 0 50 JKAA Cc1ccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(C)cc4C)cc3)cc2)c(C)c1 3002683 DGVAGRNMSMKZRO-UHFFFAOYSA-N 464.565 7.217 0 50 JKAA COc1ccc(N[C@H](c2ccc(Br)cc2)P(=O)(OC(C)C)OC(C)C)cc1 3652968 GRLIESLEPZRUJV-FQEVSTJZSA-N 456.317 6.612 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc5ccccc45)c3)nc2c1 3770743 KCMIFELQWHAWEA-UHFFFAOYSA-N 465.578 6.700 0 50 JKAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2Cl)CC1 9426156 CUOSAVXACCJNQZ-UHFFFAOYSA-N 461.993 5.564 0 50 JKAA Cn1c(SC[C@@H]2CCCO2)nnc1C1CCN(Cc2ccc(-c3cccc(Cl)c3)o2)CC1 12130573 LREHISQULGNVLJ-NRFANRHFSA-N 473.042 5.379 0 50 JKAA COc1ccccc1CN1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 12133952 JBBVNUBOYFOKHD-XMMPIXPASA-N 466.622 5.491 0 50 JKAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(N[C@H](C)Cc3ccc(F)cc3)cnc2n1C 14535449 ZRSQBNQTSFDZCD-GOSISDBHSA-N 488.563 5.113 0 50 JKAA COc1ccc(OC)c(-c2nc3cc4c(cc3cc2CN(C(=O)C2CCCCC2)C2CC2)OCO4)c1 14986960 PVXIDTJHHICAKJ-UHFFFAOYSA-N 488.584 5.719 0 50 JKAA CCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(CC)cc2)[C@H]2CCS(=O)(=O)C2)cc1Cl 16345438 AVSGJUWRHLIJQN-FQEVSTJZSA-N 498.472 5.564 0 50 JKAA COc1cc(CN(CCc2ccccc2)Cc2ccccc2)cc(I)c1O 19634719 DCACSTIGXMHTDU-UHFFFAOYSA-N 473.354 5.250 0 50 JKAA CC[C@@H](C)c1ccc(-c2csc(NC(=O)COc3ccc4ccccc4c3)c2C(=O)OC)cc1 20568633 QPYYUTWNAAONPR-GOSISDBHSA-N 473.594 6.886 0 50 JKAA COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1ccccc1OC)N1NC=NC1=N2 25575346 OIODIVAEPSRRCX-DQEYMECFSA-N 472.932 5.161 0 50 JKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1OC 25575535 PCPLHJIVDHEEQI-RPBOFIJWSA-N 472.932 5.161 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@@]4(Br)CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257349194 MJAQGDXOCRWNQT-SNJZPIRMSA-N 465.560 8.194 0 50 JKAA Cc1cc(C)n(CCC(=O)NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2C)n1 299798697 SVKAXDQQNAJXJZ-UHFFFAOYSA-N 495.052 5.041 0 50 JKAA CCOC[C@@](C)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)OCc1ccccc1 1531862240 OWJOLPLPQSNCIM-UFHPHHKVSA-N 484.011 6.192 0 50 JKAA CC1(C)CCC(CC(=O)N2CCC[C@H](C3CCN(c4ccnc(C5CCC5)n4)CC3)C2)CC1 1875337293 WDSAEKQOGWFZGG-DEOSSOPVSA-N 452.687 5.806 0 50 JKAA COc1cc(S(=O)(=O)Oc2ccccc2C(=O)Oc2ccc3ccccc3c2)c(OC)cc1Cl 2325870318 SJPUYQFOQPTDMA-UHFFFAOYSA-N 498.940 5.497 0 50 JKAA O=c1c2ccccc2nc(CSc2nccn2Cc2ccccc2)n1-c1ccccc1Cl 716956 WGJIZTILXGHCRX-UHFFFAOYSA-N 458.974 5.576 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1Br 881860 NPMKVVVSJZORRG-UHFFFAOYSA-N 482.359 5.393 0 50 JKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1 959143 STPFLVPNXIFYAO-UHFFFAOYSA-N 493.537 5.033 0 50 JKAA biogenic CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)cc1 1148687 QEZZBHWCVFQACA-UHFFFAOYSA-N 458.587 5.681 0 50 JKAA O=C(CSc1nc2ccccc2[nH]1)Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 1423189 WEWVIIQKXOVEGC-UHFFFAOYSA-N 470.476 5.565 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 2081402 QMDAQNRVZAHADA-UHFFFAOYSA-N 480.376 7.486 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccco1 2522871 KDHFMWHIFZUNCT-UHFFFAOYSA-N 464.391 5.326 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(-c2ccccc2)cc1 2865878 SZZWBTQFMPMNEH-UHFFFAOYSA-N 496.010 6.222 0 50 JKAA CSc1cccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 2881371 SMDZGGCDIVQPGN-UHFFFAOYSA-N 495.453 5.858 0 50 JKAA CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCc1ccccc1-3 2951108 BVZINRKUTNIFEQ-UHFFFAOYSA-N 462.596 5.176 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)c1 2985584 JMEKKXIAVCWZAT-UHFFFAOYSA-N 453.976 5.752 0 50 JKAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCSc1ccc(Cl)cc1 2991134 YRTAUXJUHZBBEJ-UHFFFAOYSA-N 495.453 5.097 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)c(C)c1 3612895 GNYKBONGUOHNHE-UHFFFAOYSA-N 493.025 5.769 0 50 JKAA CCCCCCN(CCCCCC)c1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 3832465 KXEFACIIPKLHBS-UHFFFAOYSA-N 468.667 6.398 0 50 JKAA CCOC(=O)c1c(NC(=O)c2c(CC)noc2C)sc2c1CCCCCCCCCCC2 8454866 LWEKRXIYGKKMBK-UHFFFAOYSA-N 460.640 6.645 0 50 JKAA CC1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3)CC1 8583460 YLBGGGBOSLADDG-UHFFFAOYSA-N 474.601 6.446 0 50 JKAA aggregator N=C1S/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)N1c1nccs1 8846722 VXFIVPOQXJCWIP-IBERAMNCSA-N 450.976 5.855 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NC[C@@H]4CCCN(C(C)C)C4)CC3)cc2)c(C)c1 11786084 VFELWTDOWNHJFX-DEOSSOPVSA-N 462.682 5.235 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccccc3Cl)CC2)c1 12242799 ZXWBMSRADUTXLD-QHCPKHFHSA-N 499.080 5.580 0 50 JKAA CCOc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O 13607446 ZKTHAUVEDZILFI-PISWEHOVSA-N 493.431 5.405 0 50 JKAA biogenic,in-vitro Cc1ccc(NC(=O)c2sc3nc(C(F)F)cc(-c4ccccc4)c3c2N)c(OC(F)F)c1 13959885 HREXIMSBKZZDDJ-UHFFFAOYSA-N 475.467 6.645 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cccc(F)c3)cnc2n1CCc1c[nH]c2ccccc12 14542743 QAIXEENIWVNYFX-UHFFFAOYSA-N 499.546 5.257 0 50 JKAA Cc1ccsc1C(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 14992406 PELZELCNTORHNL-HSZRJFAPSA-N 453.579 5.639 0 50 JKAA CSc1ccc2cc(CN[C@@H](C)c3nccs3)c(OCc3ccccc3Cl)nc2c1 15071870 WVYOINRNWCVBJK-HNNXBMFYSA-N 456.036 6.496 0 50 JKAA CC[C@@H](C)OC(=O)c1c(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)sc2c1CCCC2 20606991 FLPFGUGVHIOLHP-SNVBAGLBSA-N 485.553 5.802 0 50 JKAA CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(O)ccc2n1Cc1ccc(Cl)cc1 113240660 AVBTZHWSUJBQKD-UHFFFAOYSA-N 474.066 7.071 0 50 JKAA O=C(c1ccco1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 229900726 KBFHZQXKOZZMLG-XLCRYHPNSA-N 486.527 5.261 0 50 JKAA CN1C(=O)CC[C@H](C(=O)OCC[C@H]2CCCc3ccccc32)[C@@H]1c1ccc(C(F)(F)F)cc1 1875342830 IXVJJQTYSLQSEO-OUOWLKGYSA-N 459.508 5.668 0 50 JKAA Cc1cc(Cl)ccc1C(=O)N(CCNC(=O)CCc1ccc(Cl)cc1)Cc1ccccc1 1875347430 UJHNEFKHRVEORS-UHFFFAOYSA-N 469.412 5.693 0 50 JKAA CC(C)(C)OC(=O)N1CCC(n2ccc(-c3nc(C4CCC4)nn3CCc3ccccc3)n2)CC1 1875348407 PTFHOGQYMFQIBW-UHFFFAOYSA-N 476.625 5.224 0 50 JKAA Cc1nc2ccccc2c(=O)n1CCCC(=O)Nc1ccccc1-c1ccc(-c2ccccc2)cc1 2325862519 XAFPCDFRXICJLQ-UHFFFAOYSA-N 473.576 6.458 0 50 JKAA COc1ccccc1-n1c(CSCC(=O)Nc2ccc3ccccc3c2)nc2ccccc2c1=O 704892 JESLBJJIKSZSSH-UHFFFAOYSA-N 481.577 5.419 0 50 JKAA O=C(NC1CCCCC1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865799 VABLPEKIDHQYBJ-YPMHNXCESA-N 477.350 5.430 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(Br)cc1 989852 ORVGSHVBBOPSIW-HSZRJFAPSA-N 470.750 5.110 0 50 JKAA O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1c2ccccc2CCc2ccccc21 1143769 QXVXQOUXSQJZPK-NDEPHWFRSA-N 472.544 5.357 0 50 JKAA aggregator COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2-c2ccccc2)cc1 1160531 OAMMTJIVFBTXIH-UHFFFAOYSA-N 484.503 5.693 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2ccc(Br)cc2)sc2c1CC(C)(C)OC2 1171841 YXPIZKJKWMAWMC-UHFFFAOYSA-N 469.426 5.348 0 50 JKAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1 2980738 KEFNRNZOXDCLJB-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA Clc1cc2c(cc1[C@@H]1Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O1)OCO2 3000325 CFWGSTCAICMBKZ-JOCHJYFZSA-N 476.945 5.716 0 50 JKAA COc1ccc(-c2c(C(=O)OC(C)(C)C)cc(O)c3c(OC)c(OC)c(OC)cc23)cc1OC 3131442 PKXFTGAYOBXESM-UHFFFAOYSA-N 470.518 5.211 0 50 JKAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2cccc3ccccc23)NC(=S)N1 8425386 OTHAAZPTTXCCTC-HXUWFJFHSA-N 452.377 5.034 0 50 JKAA CCc1ccc(NC(=O)c2sc3nc(C)c(Cl)c(C)c3c2NC(=O)c2ccccc2)cc1 8591103 VQBREBHQNHHNDG-UHFFFAOYSA-N 463.990 6.634 0 50 JKAA O=C1C[C@H](c2nc3ccccc3n2Cc2ccc(F)cc2)CN1c1cccc(C(F)(F)F)c1 8828258 ILUXJTWMHOAICY-KRWDZBQOSA-N 453.439 5.763 0 50 JKAA COc1cc(C)c(CSc2nc3ccccc3c(=O)n2-c2ccccc2OC)cc1C(C)C 9614376 ALBLSOYOZASIHG-UHFFFAOYSA-N 460.599 6.127 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cccc(F)c3F)CC2)c1 12128095 QDPHWTRXMYMMGJ-UHFFFAOYSA-N 472.539 5.872 0 50 JKAA Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3Cc3ccc(F)cc3F)ccc2s1 12130642 NJAOWSKOAVRHMO-KNQAVFIVSA-N 496.608 5.652 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2cccc(Cl)c2)CC1 12161058 GMMBAKSNUGIMMX-QHCPKHFHSA-N 485.024 5.776 0 50 JKAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(-c3cccc(F)c3)cc2)cc1 14970465 OLQZCARGQNYSDB-UHFFFAOYSA-N 468.572 6.765 0 50 JKAA O=C(NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1)c1ccccc1C(F)(F)F 14990768 WVDKDRHZXASNHE-UHFFFAOYSA-N 487.482 5.043 0 50 JKAA COc1cc(CN(C(=O)c2ccc3[nH]c(C)c(C)c3c2)C2CC2)ccc1OCc1ccc(F)cc1 15071461 CUXXABSDVYCZID-UHFFFAOYSA-N 472.560 6.316 0 50 JKAA O=C(Nc1ccc2ccccc2c1)c1cc(Br)ccc1I 15659701 ZRNWLSGWAKPIRZ-UHFFFAOYSA-N 452.089 5.459 0 50 JKAA CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccccc2C)c1C 15724502 CWGXXDMNQFMLEB-UHFFFAOYSA-N 480.630 5.949 0 50 JKAA CCOC(=O)c1c(NC(=S)NC2CCN(Cc3ccccc3)CC2)sc(C)c1-c1ccccc1 16345504 XTETUPUWAPAZBM-UHFFFAOYSA-N 493.698 5.851 0 50 JKAA CCN1CCN(c2c(Cl)cccc2NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)CC1 16383837 CTZRKDLMHQIGTA-UHFFFAOYSA-N 493.076 5.127 0 50 JKAA O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 18245040 KLTSTBMEWMKVDE-GJZGRUSLSA-N 465.764 5.379 0 50 JKAA CC(C)CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1csc(Cc2ccccc2)n1)C3 19742724 HXZNQJAEIUGIIH-LJQANCHMSA-N 478.687 5.199 0 50 JKAA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 19799823 ACUFEDAFMYWTOK-HNNXBMFYSA-N 451.206 5.061 0 50 JKAA CCc1ccc(NC(=O)c2c(NC(=O)c3c(Cl)cnn3C)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 20192600 NXZNOVGLRYZMOT-MRXNPFEDSA-N 499.080 6.353 0 50 JKAA Clc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 25578349 CXMLQHQDQKIPIV-AZGAKELHSA-N 489.800 7.498 0 50 JKAA CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(Cl)c(Cl)cc(Cl)c1OC(C)=O 71767279 WAAFKFLTOKGWCN-UHFFFAOYSA-N 490.981 7.048 0 50 JKAA C[C@H](CCC(=O)NC[C@H]1C[C@H]2C=C[C@H]1C2)[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 118918316 QEOLYXWMRHYDGQ-BYLQISGRSA-N 497.764 5.722 0 50 JKAA biogenic CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)/C=C/c1ccccc1 245255844 LULHSQHFOAPDAQ-QBVUJECCSA-N 490.665 8.166 0 50 JKAA COc1c2c(cc3c1[C@@H](c1ccco1)CC(=O)O3)C=CCCCC(=O)CCC[C@H](C)OC2=O 254518412 HDNRNUXKLQQPKY-QFBILLFUSA-N 452.503 5.211 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 257357439 OARSBVJBXGMAEH-BGCWMEOOSA-N 470.782 8.676 0 50 JKAA O=[S@](O)(=Nc1nc2ccccc2nc1-[n+]1ccc([C@@H]2CC=CCC2)cc1)c1ccc(Cl)cc1 334157369 RMFHRZSUCQNFFT-GOSISDBHSA-O 477.997 6.015 0 50 JKAA Cc1ccccc1-c1cc(C(=O)N=c2nc(Cc3ccccc3)[nH]s2)c2cnn(C(C)C)c2n1 410363416 IUCTUEPIKMOELN-UHFFFAOYSA-N 468.586 5.104 0 50 JKAA O=C(O)[C@H](c1c[nH]c2ccccc12)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1 958528053 PUMWAXBHBIOSPJ-SANMLTNESA-N 452.510 5.707 0 50 JKAA O=S(=O)(N[C@@H](c1c[nH]c2ccc(F)cc12)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 1776002442 VKTXNLQKHYWQAG-HNNXBMFYSA-N 456.153 5.350 0 50 JKAA CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2ccccc2)cc1 1875334610 WXPCHRXMCYTMLU-NDEPHWFRSA-N 498.598 6.463 0 50 JKAA CC(C)(C)[C@@H]1CCCC[C@@H]1CNS(=O)(=O)c1ccc(Br)cc1C(F)(F)F 1875343672 QJVFXVNUOWTJSR-TZMCWYRMSA-N 456.368 5.599 0 50 JKAA Cn1nc(C2CC2)nc1Cc1nc(-c2cccc(OCc3ccccc3)n2)nn1C1CCCCC1 1875349078 MBDMICRQIXBNTA-UHFFFAOYSA-N 469.593 5.021 0 50 JKAA Cc1ccc(N(C)c2nnc(-c3ccc(C)c(C(F)(F)F)c3)n2CC(=O)OC(C)(C)C)cc1F 1875360899 LOPNHTSVEIFZRJ-UHFFFAOYSA-N 478.490 5.829 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccncc2)cc1 648829 OLBMYFPYBBRFPO-UHFFFAOYSA-N 469.492 5.387 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C(=O)Nc2ccc(C)cc2C)c1C 710618 WBGNELRJVDFVEO-UHFFFAOYSA-N 496.585 5.372 0 50 JKAA O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)NCc1ccccc1 1066615 ISHPHDBOAXZDOK-UHFFFAOYSA-N 469.404 5.251 0 50 JKAA COc1ccc(OC)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 1076582 TUCUALPCZUQCEF-UHFFFAOYSA-N 474.966 5.027 0 50 JKAA CO[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccccc1 1112225 AYWOKPSHUGPNCE-HXUWFJFHSA-N 498.910 5.486 0 50 JKAA CC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 1137794 ZZPUJWNXJNSUAL-UHFFFAOYSA-N 477.369 5.030 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2cc(Cl)cc(Cl)c2)cc1 1169166 AIYLCZICLVFTOZ-UHFFFAOYSA-N 467.349 5.275 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc1C 2094808 HESBDAVOGYRUAW-DEOSSOPVSA-N 456.571 5.959 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3 2111797 IELVAHQMDGNAOV-UHFFFAOYSA-N 462.781 5.551 0 50 JKAA Brc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccncc2)cc1 2260097 YTWYUGYDUBXBHT-UHFFFAOYSA-N 473.399 6.537 0 50 JKAA CCCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccccc2)cc1 2507684 BOSVFYOFIBQXGR-UHFFFAOYSA-N 486.641 6.146 0 50 JKAA COc1ccc([C@H](CC(=O)NCc2ccco2)Sc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 2709021 UAZLVVFIMJAHDL-FQEVSTJZSA-N 468.966 5.267 0 50 JKAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)C(c1ccccc1)c1ccccc1 2865877 AHUGNBVWYWBARK-UHFFFAOYSA-N 461.517 6.239 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cccc(Br)c1 2982554 ACTMKOXOLFPLLE-UHFFFAOYSA-N 468.401 5.853 0 50 JKAA CC(C)c1ccccc1NC(=O)COc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1 4290974 BHARJXUWFAICPD-UHFFFAOYSA-N 479.532 6.879 0 50 JKAA Cc1ccc2nc(-c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)cc(-c3ccccc3)c2c1 8425720 WZYUCWKLLCKBPA-UHFFFAOYSA-N 472.975 8.039 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1OC 8441571 PMLRYZDQOUQXFR-RDPSFJRHSA-N 483.337 5.848 0 50 JKAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)ccc1Cl 8868065 QAZIYUPAVUOYJU-UHFFFAOYSA-N 473.038 5.477 0 50 JKAA COc1ccccc1[C@H]1CCCN1C(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11786307 UHXJWSBPOARAAE-IRPSRAIASA-N 456.586 5.184 0 50 JKAA COc1cccc(-n2cc(CN(C)C(=O)c3cc(C(c4ccccc4)c4ccccc4)no3)cn2)c1 11881490 FGAISCISZCTGTM-UHFFFAOYSA-N 478.552 5.321 0 50 JKAA O=C(c1ccc(CN2CCCCC2)cc1)N1CCC[C@@H](c2ncncc2-c2ccccc2Cl)C1 12052565 LPGINVQDMPBVRA-HSZRJFAPSA-N 475.036 5.803 0 50 JKAA Cc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc1 12056572 TUVORQYUWQHJLA-NOZRDPDXSA-N 491.657 6.426 0 50 JKAA O=C(c1cccc(F)c1)N1CCOc2c(cc(-c3cccnc3)cc2OCCc2cccs2)C1 12247090 HBZKRZDRCBEIJN-UHFFFAOYSA-N 474.557 5.606 0 50 JKAA C[C@H](Cc1ccsc1)NC1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1 12247826 XAFXVCDSBAHJFE-LJQANCHMSA-N 468.066 5.772 0 50 JKAA CC(C)(C)c1ccc(OCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1 12401111 WXVWQBOQUTWOBX-UHFFFAOYSA-N 474.564 7.081 0 50 JKAA O=C(/C=C/c1cccc(F)c1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 15005148 YYXVJWYQSWASGJ-FMIVXFBMSA-N 484.546 6.224 0 50 JKAA CCOc1cc(Br)c(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC 15010587 MLQQHLZAVYMGLW-NVMNQCDNSA-N 482.783 5.746 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CC[C@@H](C(C)(C)C)C2 20190254 KLXWKTIAJHZXGD-MRXNPFEDSA-N 480.634 5.536 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1[C@H]1C[C@H]1c1ccc(C)cc1 20214312 HRROPYSKFPTJLF-GJZGRUSLSA-N 495.863 6.569 0 50 JKAA O=C1[C@H]2[C@@H](c3ccccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1c(Cl)cccc1Cl 136628052 VFFXYHZJXFSTJB-QKNQBKEWSA-N 473.743 5.698 0 50 JKAA COc1ccc([C@H]2CC(c3c(-c4ccccc4)c4ccc(C)cc4[nH]c3=O)=NN2C(C)=O)cc1 170618906 RADHGLNRGVKQRD-RUZDIDTESA-N 451.526 5.210 0 50 JKAA CC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)[C@@H]3[C@H]4C[C@@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)cc1 239433985 YVYMOWYJDQXWCM-JBBLDIATSA-N 467.565 5.941 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5C(c6ccccc6)=NO[C@]5(C(C)=O)[C@@]4(C)CC[C@H]32)C1 257358773 WHYUBUGJFOSDJH-YNYWNVIDSA-N 475.629 5.869 0 50 JKAA Cc1nc(N2CCC(C(=O)N[C@@H](c3ccccc3)c3ccncc3)CC2)nc2ccc(C(C)C)cc12 299767283 QLWDNLPGJSXDRA-NDEPHWFRSA-N 479.628 5.579 0 50 JKAA CCNS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2ccc3ccccc3n2)c2ccccc2)cc1 334163133 MGMZKEGZCUJBMS-DEOSSOPVSA-N 477.611 5.005 0 50 JKAA Cc1cc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)c(C(C)C)cc1Br 1875322753 GDKCZCKBQCWJJE-UHFFFAOYSA-N 465.457 5.009 0 50 JKAA CSc1cccc(Nc2ccc(NC(=O)N[C@H](C)c3nc(C(F)(F)F)cs3)nc2)c1 1875327944 QOQVWLNLLBDRGO-LLVKDONJSA-N 453.515 5.905 0 50 JKAA Cc1cc(C)n(C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)n1 626709 XQECFFFFRVHGKB-MRXNPFEDSA-N 477.200 5.194 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2ccccc2C)c1C 637796 YZKXIKQMVRTSJP-UHFFFAOYSA-N 466.559 5.120 0 50 JKAA CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1ccc(Br)o1 675840 FKNXXPZPOWARNC-UHFFFAOYSA-N 454.729 5.853 0 50 JKAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@H]12 1091394 YAOQJIUVIACUQV-ZCOIRKDISA-N 472.382 5.718 0 50 JKAA CC(C)OC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@]3(C)C2=O)cc1 1116411 JHJGINJKJGZBDS-KIICHALJSA-N 451.522 5.039 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)cc1 1141146 KNXDWMWFMKWIBI-UHFFFAOYSA-N 458.587 5.199 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)C)nnc2-c2cccnc2)cc1 1476626 ZISXJJNEZLXWAM-UHFFFAOYSA-N 473.602 5.582 0 50 JKAA Cc1ccc(NC(=O)/C(=C\c2c3ccccc3cc3ccccc23)NC(=O)c2ccc(C)cc2)cc1 2054344 HZKOOYJTKOWKGY-TWKHWXDSSA-N 470.572 7.019 0 50 JKAA CCOC(=O)c1c(NC(=S)NC(=O)c2cc(SC)ccc2Cl)sc2c1CCCC2 2109162 CHVZFUJPSNCPTJ-UHFFFAOYSA-N 469.053 5.306 0 50 JKAA O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2)c1sc2ccccc2c1Cl 2842890 LCZOREYIMMPGIN-ZDUSSCGKSA-N 475.035 5.656 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C)c1-c1ccccc1 2851301 RLFYBKHBPABLNE-UHFFFAOYSA-N 455.532 5.178 0 50 JKAA Cc1cc(NC(=O)c2cccc(OCc3ccccc3)c2)c(C)cc1I 2852388 WCTVPGTUCSHCGI-UHFFFAOYSA-N 457.311 5.739 0 50 JKAA O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccccc2F)N1Cc1ccccc1Cl 2862132 AMRHOHSHZDNCBR-OAQYLSRUSA-N 498.735 6.093 0 50 JKAA O=C(c1ccccc1)[C@H]1Nc2ccccc2-c2nnc(SCc3ccc(Cl)cc3)nc2O1 2878484 QZJIXFWNUOKQJE-QHCPKHFHSA-N 460.946 5.498 0 50 JKAA CCc1nn(-c2ccccc2)c2nc(-c3ccc(Cl)cc3Cl)c3cc(OC)c(OC)cc3c12 2878782 KFCNTKZBEKFXIA-UHFFFAOYSA-N 478.379 7.127 0 50 JKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(NC(=O)c2ccccc2Cl)c1 2891818 AOZQMJUEIHZTEI-UHFFFAOYSA-N 462.977 6.658 0 50 JKAA CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3ccccc3-c3ccccc3)C(=O)[C@@H]12 2956195 ZCLNFNIEJJCMHB-BONBFMHJSA-N 455.557 6.098 0 50 JKAA COc1cc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2CCC2=CCCCC2)ccc1OC(C)C 8583195 MBBQPHPJDBXDTD-MHZLTWQESA-N 468.638 5.418 0 50 JKAA Clc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3cccs3)no2)cc1 8612141 AKCRCENMTMMBOA-UHFFFAOYSA-N 465.991 5.915 0 50 JKAA O=C(/C=C/c1ccco1)N(CCN(Cc1ccccc1)C(=O)/C=C/c1ccco1)Cc1ccccc1 8875030 YHHXRSKBUCNTPT-YTEMWHBBSA-N 480.564 5.657 0 50 JKAA CCN(Cc1ccncc1)C(=O)c1c2n(c(C)cc1=O)-c1ccccc1S[C@@H](c1ccsc1)C2 11966058 WJSBTPFDYMKWHK-RUZDIDTESA-N 487.650 5.654 0 50 JKAA Cc1ccc(-c2cc3c(c(OCCc4scnc4C)c2)OCCN(C(=O)c2cncs2)C3)s1 12133174 KVGVOFNDCONHAO-UHFFFAOYSA-N 497.667 5.601 0 50 JKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)[C@@H]1CCc3ccccc3[C@@H]1N2 12844709 ABOFHXYHCQUULX-UXPWSPDFSA-N 496.411 5.867 0 50 JKAA Oc1ccc(C(c2c(-c3ccccc3)[nH]c3ccccc23)c2c(-c3ccccc3)[nH]c3ccccc23)cc1 13756046 RTLFNHYKEQMKGB-UHFFFAOYSA-N 490.606 8.869 0 50 JKAA COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1OC 14993365 MGEZSEKGIBHOLO-DEOSSOPVSA-N 496.648 5.500 0 50 JKAA C[C@H]1CN(C(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CC[C@H](C(C)(C)C)C3)C[C@@H](C)O1 15822778 RXFOSENFAIOFRV-JZXOWHBKSA-N 472.626 5.540 0 50 JKAA CCCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1C(C)C 20562942 RMDASGIYPSKVSX-UHFFFAOYSA-N 465.648 6.127 0 50 JKAA CCc1onc(C)c1[C@@H]1CCCN1C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 33270181 SXLMALWDSDDPDY-SFHVURJKSA-N 451.477 5.170 0 50 JKAA CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 137667962 TWAUFHMPHXIOKH-OYUWMTPXSA-N 486.568 5.234 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccccc4Cl)Oc4ccc(Br)cc4[C@H]3C2)cc1 239415199 TZIHXXJSSDTWTL-GGAORHGYSA-N 469.766 6.353 0 50 JKAA C[C@H](C(=O)N1c2ccccc2[C@](C)(c2ccc(Cl)cc2)CC1(C)C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 245263534 APBYKXACVQBIKS-RCPXMPAPSA-N 493.047 5.725 0 50 JKAA Cc1ccc2cc([C@@H]3CC(=O)Oc4c3c(C)cc3oc(=O)cc(-c5ccccc5)c43)c(O)nc2c1 253623931 TXOFAXSFNQVJNP-FQEVSTJZSA-N 463.489 5.772 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3C[C@H](F)[C@@]2(O)C1 257348449 FPKAKGMAUFANQP-WDFUSLFYSA-N 464.706 7.102 0 50 JKAA CCC(=O)Nc1cc(C(=O)N2CCCC[C@@H]2c2ccccn2)c2c(c1)nc(Cc1ccccc1)n2C 299779232 SXOOTRQMPUNANG-RUZDIDTESA-N 481.600 5.275 0 50 JKAA Cc1cccn2c(=O)c(C(=O)Nc3ccc(Oc4ccccc4C(F)(F)F)c(F)c3)cnc12 1875279434 FKVTVFOHPLGEML-UHFFFAOYSA-N 457.383 5.205 0 50 JKAA CCOC(=O)c1sc(SCc2ccccc2)c2c1C[C@@H](c1ccc(OC)cc1)C[C@H]2O 2080318057 YKWUJKXPAKQDNW-WIYYLYMNSA-N 454.613 5.989 0 50 JKAA CN(Cc1cc(-c2ccccc2)no1)C(=O)c1cccc2c(-c3ccc4c(c3)OCCCO4)cccc12 2325899914 DLNYANRLJZKANM-UHFFFAOYSA-N 490.559 6.595 0 50 JKAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)cc1 674315 CINPGXUDEMJBMC-CQSZACIVSA-N 495.384 5.209 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 692882 BWQAJQCFYMLZLP-UHFFFAOYSA-N 450.292 5.427 0 50 JKAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2)N1CCN(c2ccccc2)CC1 714949 UMJIBCXIZLUCAH-CTNGQTDRSA-N 489.929 5.159 0 50 JKAA Cc1ccc(Cn2ccc(NC(=O)c3cc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)n2)cc1 1058756 KZTQNOZQQGEGFQ-UHFFFAOYSA-N 476.462 5.221 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)sc(C(N)=O)c1C 1199817 IILOFBBFWUTWDG-UHFFFAOYSA-N 487.581 5.416 0 50 JKAA CCc1cc(I)ccc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 1839364 FOXSBLKQCSAFHF-UHFFFAOYSA-N 476.166 6.627 0 50 JKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccncc3)c2C(=O)Nc2ccccc2Cl)C1 2182412 MJKONMVWKAYDSH-INIZCTEOSA-N 468.022 6.452 0 50 JKAA O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(Nc3ccc(Cl)c(Cl)c3)n2)c1 2187954 NXZZCZJSTQCWPH-UHFFFAOYSA-N 466.349 6.661 0 50 JKAA COc1ccc(-n2c(SCc3ccccc3Cl)nc3sc4c(c3c2=O)CC(C)(C)OC4)cc1 2234982 YJILVYWQDYATPI-UHFFFAOYSA-N 499.057 6.253 0 50 JKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCCC2)c1ccco1 2474870 CFPFTHNLRNDXAZ-UHFFFAOYSA-N 459.365 5.877 0 50 JKAA Oc1c(Br)cc2c(c1-c1c(O)c(Br)cc3c1CCCC3)CCCC2 2506811 WDRTXCNGVVLRSZ-UHFFFAOYSA-N 452.186 6.047 0 50 JKAA in-vitro CCn1c2ccccc2c2cc(CN3CCC(N4CCN(c5ccccc5)CC4)CC3)ccc21 2786813 USVFPHMRRCCBGW-UHFFFAOYSA-N 452.646 5.601 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cc(Br)ccc4Cl)c3C)nc2c1 2811325 ZVVOFLOTRBKUHC-UHFFFAOYSA-N 469.766 7.088 0 50 JKAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Oc3cccc(-c4cnc5ccccc5n4)c3)cc2)cc1 2833848 WFSXPBYOGPMFSU-UHFFFAOYSA-N 494.572 5.798 0 50 JKAA COc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)ccc1OCc1ccccc1 2928821 KNIRQBUJADARKA-MUUNZHRXSA-N 466.625 6.821 0 50 JKAA O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2)C1=O)c1ccc(Cl)cc1 2953367 LYVYYWBQSXBARI-UCQKPKSFSA-N 463.942 5.838 0 50 JKAA CCOc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1C 3000964 KEPFYMTZAWZPOG-XMMPIXPASA-N 456.571 6.041 0 50 JKAA CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2cccs2)cc1 8595721 WINVIAOADJXVCF-DEOSSOPVSA-N 473.554 5.463 0 50 JKAA aggregator COc1cc(OC)c(NC(=O)CCc2c(C)nc3cc(-c4ccccc4OC)nn3c2C)cc1Cl 8598564 YABXZCKYXQQCEO-UHFFFAOYSA-N 494.979 5.264 0 50 JKAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NCc3ccc(C(C)C)cc3)cc12 14741852 NPUVBLIPWLJEJJ-UHFFFAOYSA-N 480.609 5.189 0 50 JKAA COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(C(=O)Cc1cc(OC)c(OC)c(OC)c1)C2 14950598 UVWJIUQLOZJKEJ-UHFFFAOYSA-N 497.975 5.005 0 50 JKAA Cc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)Nc3cnn(Cc4ccccc4F)c3)c2c1 16392568 BFYQOLLQEPYQAZ-UHFFFAOYSA-N 480.499 5.575 0 50 JKAA c1ccc(CC2(P(C3CCCCC3)C3CCCCC3)c3ccccc3-c3ccccc32)cc1 71769600 RJNKJOHSGMPLDI-UHFFFAOYSA-N 452.622 9.301 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)C[C@]2(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]32)C1 257357186 MOCXVMUOQCSGGF-KFRHUOQYSA-N 458.727 7.464 0 50 JKAA CC(C)[C@@H]1CC[C@@H](NC(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)[C@H](Cc2ccc(Cl)cc2)C1 1875352270 ZHTCGGCDFDAQPL-ROSOWXQZSA-N 487.047 6.643 0 50 JKAA O=C(NCCc1ccccc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 675201 ABVLRVOQWSBEHY-IEBWSBKVSA-N 483.321 5.823 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)c1ccc2c(c1)OCO2 707013 SYDVTURWZDLKGT-UHFFFAOYSA-N 476.579 5.030 0 50 JKAA COc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)ccc1NC(=O)C(C)C 724916 ZWVOGUDXQIIQPK-UHFFFAOYSA-N 457.324 5.565 0 50 JKAA Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 1178229 WWJPQIVPASKSAA-OAQYLSRUSA-N 453.325 5.148 0 50 JKAA CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 1750364 IYYCRXVIECFMLV-AREMUKBSSA-N 487.508 5.022 0 50 JKAA biogenic CCOCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 1771713 LOQZJSBVDIMFJS-IBGZPJMESA-N 474.509 5.599 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCc3ccccc3F)cc12 1799054 ZOUMWTUUHQTHRT-UHFFFAOYSA-N 469.306 6.757 0 50 JKAA biogenic O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1ccc(COc2ccccc2Cl)cc1 2112891 BDQGSETWRBLKGX-UHFFFAOYSA-N 489.856 5.973 0 50 JKAA aggregator CC(C)(C)OC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2243987 GQIVAZYTLZQGHT-VWLOTQADSA-N 487.552 5.176 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 2978725 MEKRGWVZNLHNPM-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C(=O)NC2CCCC2)c1C 9659302 XDRSPPCBNLZVDF-UHFFFAOYSA-N 499.416 5.230 0 50 JKAA COc1cc2c(cc1OC)CN(Cc1cccc(O[C@@H](C)CNC(=O)c3cccc(Cl)c3)c1)CC2 12038460 GFXJYTCGAUDOCE-IBGZPJMESA-N 495.019 5.113 0 50 JKAA CC(=O)Nc1ccc(CN2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)cc1 12040531 QBYQCRMSWNKXOO-AREMUKBSSA-N 495.570 5.112 0 50 JKAA COCCN(Cc1cc2ccc(F)cc2nc1-c1ccc(C)cc1)C(=O)c1ccc(OC)cc1 12152801 GGYOMSOCUKWDKC-UHFFFAOYSA-N 458.533 5.647 0 50 JKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 12375003 OEHSBZZEIWXVSR-UHFFFAOYSA-N 461.399 6.033 0 50 JKAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NC3C4CC5CC(C4)CC3C5)cnc2n1C 14534441 PFNQPXZJZHCMDR-UHFFFAOYSA-N 486.616 5.168 0 50 JKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)c1ccc(F)cc1 14972194 QPZWSBPCEUQOPT-UHFFFAOYSA-N 458.533 5.647 0 50 JKAA CCOC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Br)cc1 15768446 GZUBTFXCJHLXDN-CJLVFECKSA-N 493.357 5.035 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1OC 19880761 JNRIDGBHUXHNHD-VGOFRKELSA-N 471.376 5.770 0 50 JKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3nn(Cc4ccc(F)cc4Cl)cc3Cl)sc21 20608221 BSSKMGSPXLZOQX-UHFFFAOYSA-N 492.285 5.597 0 50 JKAA Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)c(-c3cc(C)cc(C)c3)cc2-c2cc(C)cc(C)c2)c1 71782706 KUDCBBUYZQDHLU-UHFFFAOYSA-N 494.722 10.822 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Br)cc2)cc1 100702566 VPHLPYPZWWPVNW-GMAHTHKFSA-N 498.218 6.762 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@](C)(C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 253499564 JVOPMXCHSMZBAS-SIZBDEQISA-N 469.710 6.152 0 50 JKAA biogenic CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 253503839 AGJMWDANXUULDD-DWAXHGOBSA-N 471.682 5.035 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@@H](C)C(C)C)C3=CC[C@]2(O)C1 257347782 UJZUPCLEQOADBH-DUOPSYMISA-N 454.695 7.017 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3coc4ccc(Cl)cc4c3=O)C2=C1O 409414373 UNOCCRFOGCMVKB-QHCPKHFHSA-N 487.943 5.832 0 50 JKAA COc1cc(Cl)ccc1S(=O)(=O)N[C@H](c1c[nH]c2ccccc12)C(Cl)(Cl)Cl 1772769770 DDNAMKVMAHSHNW-MRXNPFEDSA-N 468.189 5.220 0 50 JKAA Cc1ccc(-c2cccc(CNc3ncnc4sc(I)cc34)c2)cc1 1875336310 CIHRBMYTFBFEIM-UHFFFAOYSA-N 457.340 5.883 0 50 JKAA CN1C(=O)CC[C@H](C(=O)OCC[C@@H]2CCCc3ccccc32)[C@@H]1c1ccc(C(F)(F)F)cc1 1875342829 IXVJJQTYSLQSEO-OEOAZWSVSA-N 459.508 5.668 0 50 JKAA Cn1nccc1CN(Cc1cccc(Br)c1)c1ncnc2c(F)cc(Cl)cc12 2325862444 UORSLBBOFCFHFW-UHFFFAOYSA-N 460.738 5.125 0 50 JKAA O=C(NC(=O)c1cccc(C(F)(F)F)c1)Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1 719122 JHBORMAQSNPADK-UHFFFAOYSA-N 454.330 5.143 0 50 JKAA O=C(Nc1ccc(F)cc1F)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865931 KWZCPGWRNISNHQ-YPMHNXCESA-N 462.831 5.789 0 50 JKAA Cc1cccc(C)c1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1055961 HWNHYCFSGIZYIW-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c(C)c1 1073278 APIRUQBWYHUPDU-UHFFFAOYSA-N 466.584 5.058 0 50 JKAA CCOC(=O)c1oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2c(=O)c1-c1ccccc1OC 1131128 OQWCZLSCCZUNPG-UHFFFAOYSA-N 478.884 5.518 0 50 JKAA biogenic Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2Cl)c1 1141955 GGSWQMMBBHYKPE-UHFFFAOYSA-N 451.777 5.031 0 50 JKAA COC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc2sc3ccccc3n12 1802689 QRAXMAUXMQVFNH-UHFFFAOYSA-N 486.625 5.251 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3sc4c(c3c2=O)CCCC4)cc1 1820161 GGNRBPKTSOBDNF-UHFFFAOYSA-N 496.057 6.019 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CC[C@H](C(C)(C)C)C2 2182408 LEAKDEUMCOOSBL-SFHVURJKSA-N 477.630 6.197 0 50 JKAA O=c1c2c3c(sc2nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccc(Cl)cc1)CCC3 2262662 BMBRUVDOSZDXPR-UHFFFAOYSA-N 493.868 7.188 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccc(F)cc1 2300290 XFGVZUYRBBUICO-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA COc1cc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(OC)cc1Cl 2745303 CZXBKIRDADSQQB-UHFFFAOYSA-N 453.325 6.478 0 50 JKAA O=C(Nc1ccccc1NC(=O)c1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl 2747046 LYVNHZGZHRGBAN-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 2995015 SHMWWHGASFURND-UHFFFAOYSA-N 486.424 6.496 0 50 JKAA CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1C 3000963 KEPFYMTZAWZPOG-DEOSSOPVSA-N 456.571 6.041 0 50 JKAA O=C(NCc1ccccc1)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1 8590102 GTUUTTYRUGCACL-UHFFFAOYSA-N 464.594 5.702 0 50 JKAA Cc1ccc(C(=O)N2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3C)CC2)c(C)c1 11871127 YWGCXRDRMAKRCP-UHFFFAOYSA-N 462.597 6.151 0 50 JKAA CC[C@@H](C)n1cc(C(=O)N(C)Cc2cccc3ccccc23)c(=O)c(C(=O)N2CCCCCC2)c1 11872284 ZMAIUDWZIASGLX-OAQYLSRUSA-N 473.617 5.261 0 50 JKAA O=C(c1cc2ccccc2[nH]1)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 11965338 MGGDBPYDPHQFCE-UHFFFAOYSA-N 459.553 5.707 0 50 JKAA CN(C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)CC1)C1CCCCC1 12166101 UAXUJJGTOZCTEF-UHFFFAOYSA-N 494.035 5.144 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 12429163 RABOLEQGBDXTNT-ZYVXDMRYSA-N 492.973 6.143 0 50 JKAA COc1cccc(C[C@H](C2CCN(Cc3ccc4nsnc4c3)CC2)N(C)Cc2ccncc2)c1 14977927 IPZYPVANLAUDDD-MUUNZHRXSA-N 487.673 5.050 0 50 JKAA Cc1ccc(Cn2ncc3c(N4CCN(C(c5ccccc5)c5ccccc5)CC4)ncnc32)cc1 19808638 DJAQWRMNXPMDTP-UHFFFAOYSA-N 474.612 5.095 0 50 JKAA COC(=O)c1c(NC(=S)Nc2cc(C(C)(C)C)ccc2O)sc(C)c1-c1ccccc1 20294100 RVWJMFBTXUYEHI-UHFFFAOYSA-N 454.617 6.322 0 50 JKAA CC1(C)CC[C@@]2(CO)C(=C3C=C[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]2O)C1 33833574 QGNVMEXLLPGQEV-IULQVHCXSA-N 472.710 5.005 0 50 JKAA biogenic,in-vitro CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)cc1 101359031 MJRCEDLKCFAVGE-LSGCGUROSA-N 475.544 5.287 0 50 JKAA Cc1ccc(-n2c(CNc3ccc(F)c(Cl)c3)nc3sc4c(c3c2=O)CCCC4)cc1 221530322 ZGDLFKVBCQZJEV-UHFFFAOYSA-N 453.970 6.039 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc5ccccc45)N(c4ccccc4)O[C@H]3C2=O)cc1Cl 229953586 KGDAWQUMZNCGLS-JIMJEQGWSA-N 468.940 5.853 0 50 JKAA Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C1=O 230008618 IGYJUWUTOCSWLQ-BHDDXSALSA-N 453.325 5.353 0 50 JKAA CCCCCOC[C@@H]1C[C@@]2(C[C@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 230039840 JXCHTTSTLBHUOM-WADWEFIESA-N 478.998 5.211 0 50 JKAA COc1ccc2nc(O)c([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6F)coc5c43)cc2c1 263585083 DXPPUWBUOSSSAV-SFHVURJKSA-N 483.451 5.303 0 50 JKAA biogenic C[C@H](CCC(=O)NCCc1ccccc1)[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 334162011 MHVKIFFTUGYXIJ-QALWOPJBSA-N 495.748 5.752 0 50 JKAA COc1cc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)c2ccccn2)cc(OC)c1OC 1775977111 WJLHSOWNDDODKQ-UHFFFAOYSA-N 479.920 5.263 0 50 JKAA COc1ccc(C(=O)Nc2sc(NC(=O)[C@H]3C[C@H]3c3ccccc3)nc2-c2ccccc2)cc1 1857799489 GLFAWUGBHLKRKR-VXKWHMMOSA-N 469.566 5.813 0 50 JKAA Cc1ccc(COc2ccc(C[C@@H](C)NC(=O)Nc3c(-c4ccccc4)[nH]c4ccccc34)cc2)cc1 1875351692 FSFDMCZDSWNXDU-HSZRJFAPSA-N 489.619 7.475 0 50 JKAA Cc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)sc2c1 730373 HVTOXOYBNABPOT-HNNXBMFYSA-N 463.024 5.679 0 50 JKAA CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccc(Cl)cc2)cc1 1057962 IDDSXOSWDVMGBS-MRXNPFEDSA-N 479.009 5.622 0 50 JKAA CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1 1073306 DXORNFSPZWETRI-UHFFFAOYSA-N 461.465 5.070 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)C3CCC(N4C(=O)c5ccccc5C4=O)CC3)cc2)cc1 1146759 CQZCFFDSXHAZEM-UHFFFAOYSA-N 454.526 5.581 0 50 JKAA COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1C(=O)Nc1ccccc1Cl 1165090 UKCCBSDEXGSRLG-UHFFFAOYSA-N 451.331 5.055 0 50 JKAA Clc1ccccc1-c1nc(Nc2ccc(I)cc2)c2ccccc2n1 1770441 LHPXJQFMTQYPIE-UHFFFAOYSA-N 457.702 6.298 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1I 2052361 LAMMORDHQHOPFS-UHFFFAOYSA-N 499.333 5.226 0 50 JKAA Cc1nc(NCCNc2nc(C)c(C(=O)Nc3ccccc3)s2)sc1C(=O)Nc1ccccc1 2348202 GTQDYQLXCZZVNW-UHFFFAOYSA-N 492.630 5.245 0 50 JKAA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1nc2ccccc2s1 2858804 CEQIPRQGMZXSQU-UHFFFAOYSA-N 473.583 5.187 0 50 JKAA O=C(Nc1cc(Br)ccc1O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 2877032 XFIJNYXRSLVUTN-SUMWQHHRSA-N 481.272 5.264 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 2962895 IBEVRUOCLFLBSF-UHFFFAOYSA-N 452.576 5.043 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 2972310 YYXCXNURQVPXKE-UHFFFAOYSA-N 457.711 6.172 0 50 JKAA COc1cc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)ccc1OCc1ccc(Cl)cc1 2979644 XZQFQCRSBJSYTR-UHFFFAOYSA-N 486.955 6.432 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1Br 2982312 FOZCXPUAJSATIU-UHFFFAOYSA-N 498.358 5.098 0 50 JKAA COc1ccccc1N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)S(=O)(=O)c1ccccc1 2988020 RASPAOHGHUWVPA-UHFFFAOYSA-N 486.549 5.429 0 50 JKAA CCc1cc(C)cc(OCCOc2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2OC)c1 2994751 MVMIQROYHVGWQW-ULJHMMPZSA-N 457.526 5.368 0 50 JKAA CC(C)(C)c1cc(C(=O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)cc(C(C)(C)C)c1O 8691861 AVEDPTZUFCVDIR-UHFFFAOYSA-N 490.692 5.592 0 50 JKAA COc1cccc(CN2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1 12037989 DSCHPUFRHORVHI-RUZDIDTESA-N 467.009 5.537 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccc(F)c(OC)c3)CC2)c1 12283435 FNLOUWOXMQAHSH-UHFFFAOYSA-N 484.575 5.742 0 50 JKAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1csc2c1CC[C@H](C)C2 14055413 MOAWKMJNISFWMS-AWEZNQCLSA-N 461.056 5.213 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O 14089751 YJBVHJIKNLBFDX-MQURJEHKSA-N 498.748 7.660 0 50 JKAA biogenic,in-vitro CSc1ccccc1NC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12 16392443 QCKRWUMLWJMMNI-UHFFFAOYSA-N 450.361 6.034 0 50 JKAA Cc1ccc(C(=O)c2sc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)c3c2N)cc1 16805590 UAHROBAZFUTUMS-UHFFFAOYSA-N 491.332 6.866 0 50 JKAA COC(=O)c1cc(C)sc1NC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 20344883 BOOAWKNAVQSDBR-UHFFFAOYSA-N 480.655 5.188 0 50 JKAA CCc1cc([C@H]2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)on1 21719373 ZSKXCIAVTHOIDB-OAHLLOKOSA-N 461.469 5.004 0 50 JKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Br)cc2)cc1 25572773 DNQOLODTQJBQDS-IFMALSPDSA-N 457.730 6.484 0 50 JKAA O=C1O[C@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](Sc3ccccc3)[C@@H]2N1Cc1ccccc1 44075473 IPBJFGDRNYVDGL-JVIQZWCRSA-N 475.566 5.007 0 50 JKAA C[C@H](Cc1cccc(C(F)(F)F)c1)N[C@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239302829 FPWRBYYVUCZOKC-LUIVJKBVSA-N 476.026 7.806 0 50 JKAA CC(=O)O[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]3[C@@H]2C(=O)O)C(=O)C1 248295689 XAJFPZPUIZSONS-FATMNAQCSA-N 462.671 6.283 0 50 JKAA O=C(O)CN(Cc1cccc(Br)c1)C(=O)OCC1c2ccccc2-c2ccccc21 309578893 SBUQNBSWXBNWJT-UHFFFAOYSA-N 466.331 5.285 0 50 JKAA COc1cc(OC)cc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)c2ccccc2Cl)c1 328599783 UEGYLPKYWDRJEC-HSZRJFAPSA-N 480.948 5.366 0 50 JKAA c1ccc(Cn2c(Sc3ncnc4c3sc3ncccc34)nnc2-c2ccncc2)cc1 526061655 CBBXTGWSGPEJEE-UHFFFAOYSA-N 453.556 5.093 0 50 JKAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)CC1 1775942378 GKRCSRJHCBLSIF-KESTWPANSA-N 475.564 5.135 0 50 JKAA CCOc1c(Cl)cc(C(=O)NCc2cn(-c3ccccc3)nc2-c2cccc(OC)c2)cc1Cl 1775965254 YFTOZRQPCXWTIN-UHFFFAOYSA-N 496.394 6.183 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)Nc2ccc(NC(C)=O)cc2)cc1F 1775965322 VFEPDJGSZMZTHU-RPWUZVMVSA-N 498.558 5.778 0 50 JKAA COc1ccc([C@H](CC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c2ccc3cccnc3c2O)cc1 1776111762 OTLVBCGPJBHOSN-JTSKRJEESA-N 466.541 5.225 0 50 JKAA CCOC(=O)c1c(C)[nH]c(-c2ccccc2)c1[C@H]1C(=O)N2c3c(cc(OC)cc31)C(C)=CC2(C)C 1848442434 MYZKBDZLWRNNPB-QHCPKHFHSA-N 470.569 5.849 0 50 JKAA Cc1oc(-c2nc(-c3ccccc3Br)nn2[C@@H]2CC(C)(C)OC2(C)C)cc1CO 2325828704 OXNIQYIVPQAGNL-GOSISDBHSA-N 460.372 5.287 0 50 JKAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2ccc(Br)c(Cl)c2)n1 2325863777 WGFFKZUEVVAEEM-UHFFFAOYSA-N 495.558 5.347 0 50 JKAA Cc1cc(C(=O)N2CCN(C(=O)c3cc4ccccc4cc3F)C[C@H]3CCCC[C@H]32)ccc1F 2325871719 WJDBXVQUBZOXGV-ATIYNZHBSA-N 462.540 5.583 0 50 JKAA CC[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C(F)(F)F)C2=O)C(=O)c1ccccc1 1121088 QYIVACGYKFJDJF-OAQYLSRUSA-N 481.426 5.324 0 50 JKAA O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 1132226 CTJBYCGEESVQDS-VWLOTQADSA-N 478.548 5.027 0 50 JKAA aggregator O=C(Nc1c(C(=O)Nc2ccc(F)cc2)cnn1-c1ccccc1)c1ccc(Br)cc1 1170828 FUNJCFNYRMOPSM-UHFFFAOYSA-N 479.309 5.279 0 50 JKAA C[C@@H](OC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1)C(=O)c1ccccc1 1178509 IVXZAPBXVNBKEI-CYBMUJFWSA-N 468.292 5.222 0 50 JKAA C[C@H](C(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21)N1C(=O)c2ccccc2C1=O 1206704 HJNGNJIONCVRIC-CYBMUJFWSA-N 468.456 5.519 0 50 JKAA biogenic Cc1cccc(-c2cc(C(=O)Nc3nc(-c4ccc(F)cc4)c(C)s3)c3ccccc3n2)c1 2111403 BFMJNNKBPDWSEG-UHFFFAOYSA-N 453.542 7.034 0 50 JKAA O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)[C@@H](Sc1ccccc1)c1ccccc1 2762500 IWUZUGZCYVTYFA-QHCPKHFHSA-N 468.409 6.710 0 50 JKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1Cc1ccc(F)cc1 2862297 GDHMVDKLEMQDLG-NRFANRHFSA-N 472.274 6.123 0 50 JKAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)c1 2879840 PGBTZXLIDNQZCH-UHFFFAOYSA-N 484.931 5.414 0 50 JKAA Cc1cc(C)cc(-c2nc3cc(NC(=O)c4cccc(I)c4)ccc3o2)c1 3001721 HFEQCTGLODZNCV-UHFFFAOYSA-N 468.294 5.969 0 50 JKAA COc1cccc(/C=C/C2=NN(c3cccc(F)c3)[C@@H](c3cccc(OC)c3OC)C2)c1OC 9310769 VKULFBUVTZYEQJ-WOOPDLCSSA-N 462.521 5.881 0 50 JKAA Cc1ccc(C)c(C(=O)NCc2nc(-c3ccccc3NC(=O)c3cc(C)oc3C)oc2C)c1 11786980 FRWBJSKBYDSKNX-UHFFFAOYSA-N 457.530 5.659 0 50 JKAA CC(=O)c1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccc(Br)cc2)cc1 12380109 APIWAJYAZYFDFD-HYARGMPZSA-N 497.776 5.715 0 50 JKAA CC(=O)c1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 12380145 VWMWBKYGXMITLJ-UHFFFAOYSA-N 478.357 5.641 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2c(Cl)cccc2Cl)CC1 13320344 FOEBGVXCTKZIKL-UHFFFAOYSA-N 466.718 6.015 0 50 JKAA CCOc1cc(CNc2ccc(Br)cc2)ccc1OCC(=O)Nc1ccccc1Cl 16393491 MJJIUKVLNXSJOR-UHFFFAOYSA-N 489.797 6.131 0 50 JKAA Cc1cc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C[C@@H]2CCCO2)cs1 20352944 CQUVXJDPLHJIFY-SFHVURJKSA-N 497.671 5.348 0 50 JKAA Cn1ncc(Cl)c1C(=O)Nc1sc2c(c1C(=O)Nc1cc(Cl)ccc1Cl)CCCC2 20427462 JLHAKDQKZMKVKT-UHFFFAOYSA-N 483.808 5.825 0 50 JKAA CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]12 101655418 DVHOLFIMQUBUPJ-OSCFFGAZSA-N 479.551 5.931 0 50 JKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 226630429 HDSSIKKOKLEAJW-ZBVBGGFBSA-N 499.532 6.746 0 50 JKAA CC1([C@@H]2CC[C@@H]3[C@H]4CCC5=CC6(CC[C@]5(C)[C@@H]4[C@H](O)C[C@]32C)SCCS6)SCCS1 257347865 XJYRXAXQNINNPC-GYLYOQPXSA-N 482.846 6.909 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2[C@H](O)C[C@@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]32)C1 257349274 MYTBRYDTPUQNOA-ATWJFYPESA-N 458.727 7.032 0 50 JKAA COc1ccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4cc(C)oc4C)c3)oc2C)cc1F 299765203 KHPSOYCXUWOIBA-UHFFFAOYSA-N 477.492 5.190 0 50 JKAA COc1ccc(Oc2ccc(-c3nc(-c4cccc(S(=O)(=O)N5CCCC5)c4)cs3)cc2)cc1 1775974961 AIKDGJATPBBYAX-UHFFFAOYSA-N 492.622 6.063 0 50 JKAA CCC(C)(C)C1CCC(C(=O)N[C@@H]2CCCC[C@]23CCCN(c2cc(C)nc(C)n2)C3)CC1 1875337992 LNSDPTLVHTVGHD-HLJULPHDSA-N 454.703 5.981 0 50 JKAA O=S(=O)(CCc1ccc2c(c1)CCO2)N[C@@H](c1ccccc1)c1cccc(Cl)c1Cl 1875343544 MPCGODXSQYWTQX-QHCPKHFHSA-N 462.398 5.180 0 50 JKAA Cc1ccc(Oc2ccc(CCNC(=O)Nc3c(C)c(C(C)(C)C)nn3-c3ccccc3)cc2)cc1 1875351838 LAWUHDZETUATGT-UHFFFAOYSA-N 482.628 6.943 0 50 JKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)cc1 1875352386 DXLQKZSSCCEBKP-UHFFFAOYSA-N 481.943 6.780 0 50 JKAA COc1ccc2[nH]cc([C@H](C)CNC(=O)Nc3nc(C)c(Cc4cccc(Cl)c4F)s3)c2c1 1875353024 USJQGUKXDWNIEX-CYBMUJFWSA-N 487.000 6.250 0 50 JKAA COC(=O)[C@H](Cc1ccccc1F)c1cc(=O)oc2cc(OCc3ccccc3F)ccc12 634090 HKONNRZPPNFUAE-OAQYLSRUSA-N 450.437 5.150 0 50 JKAA COc1cc(OC)c(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)cc1Cl 1073857 HQXGRPWBWGLMQL-UHFFFAOYSA-N 498.764 5.982 0 50 JKAA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cc(Cl)c(OC(C)C)c(Cl)c2)NC(=S)N1 1126654 CJCKXIWTSYGULO-GOSISDBHSA-N 468.381 5.351 0 50 JKAA COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1Br 1138101 IFYKWLKNINHXCV-UHFFFAOYSA-N 478.433 5.859 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1 1151129 VDJIXTWFLNRDDU-UHFFFAOYSA-N 495.453 5.690 0 50 JKAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 1157875 AOMPIYSODNRNQC-FGEXJBCWSA-N 458.355 5.410 0 50 JKAA CCC(=O)N(CC[C@@H](c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccc(OC(C)C)cc1 1158003 CXFUBSPPBCASNP-VWLOTQADSA-N 489.612 6.172 0 50 JKAA biogenic CCOc1cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc(OCC)c1OCC 1207199 YFNPBPJHWQOMEL-UHFFFAOYSA-N 462.502 5.649 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1Br 2052337 XQGHZYAZRNPSBV-UHFFFAOYSA-N 498.427 5.861 0 50 JKAA C[C@H](Oc1ccccc1)C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H](C)Oc3ccccc3)cc2)cc1 2057722 DEBPPQSLXISALE-GOTSBHOMSA-N 494.591 6.089 0 50 JKAA COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl 2592898 LHYCJGCGGWPGDQ-UHFFFAOYSA-N 488.421 6.406 0 50 JKAA Cc1ccc(-c2nc(NC(=O)c3ccc(COc4cc(Cl)ccc4Cl)o3)sc2C)cc1C 2760750 YXNZPGQRPQEALM-UHFFFAOYSA-N 487.408 7.466 0 50 JKAA O=C(CSc1nc2ccccc2o1)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1 2840318 LAQWWRFYVUPTTN-UHFFFAOYSA-N 450.372 5.913 0 50 JKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 2850342 GVFHUCBBNAKFAY-ZDUSSCGKSA-N 457.313 6.216 0 50 JKAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4)cc3N2)c1 2875599 WAPFQQCAYVBFEF-WMZOPIPTSA-N 450.848 5.458 0 50 JKAA CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(C(=O)OC)cc1 3217982 BDMILPUGILWGHM-UHFFFAOYSA-N 470.565 6.948 0 50 JKAA Cc1nc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)ccc1Br 6767165 UBJYAHKJAARMDA-UHFFFAOYSA-N 450.745 5.193 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccco3)C3CC3)CC2)cc1C 11812988 DSDRZEUWYWGYTL-MHZLTWQESA-N 472.629 5.725 0 50 JKAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2cccc(Cl)c2)C4)c1 12136089 DKUZNIFOBUVOHW-NRFANRHFSA-N 494.060 5.052 0 50 JKAA O=C(c1ccc2ccccc2n1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 12454729 TYMQIHFMGOUAHR-VWLOTQADSA-N 472.610 5.739 0 50 JKAA O=c1/c(=C/c2cc(Cl)c(OCCOc3ccccc3)c(Cl)c2)sc2nc3ccccc3n12 13895133 VGPJCOKNEUTXCR-STZFKDTASA-N 483.376 5.222 0 50 JKAA CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2 14732309 BBDMVNUKENJYTC-UHFFFAOYSA-N 477.992 5.071 0 50 JKAA CCCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1csc2c1CCCC2 20568883 CVLJTZONKIKWOO-UHFFFAOYSA-N 466.701 7.020 0 50 JKAA CC(=O)n1cc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)c2ccccc21 25560141 QPLNRMBTVZHCSE-URXFXBBRSA-N 476.330 5.899 0 50 JKAA COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN([C@H](C)Cc3cccnc3)C2)n1 104321482 VAQBGEGJRFDOAQ-NFBKMPQASA-N 478.662 5.096 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1cccc2ccccc12)CC(=O)O3 254845318 BAIGPTHTFBKKCQ-UQBPGWFLSA-N 498.575 6.468 0 50 JKAA biogenic Fc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(OCc6ccccc6)cc5)no4)c3CO2)cc1 263617041 LVFIHOSLZADSNY-DEOSSOPVSA-N 468.488 5.590 0 50 JKAA COc1cc(C(C)(C)C)cc(C(C)(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1 585091573 LYVFKWGKMKCNPE-UHFFFAOYSA-N 492.728 9.730 0 50 JKAA C[C@H](CCC(=O)NCc1ccncc1)[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 1857525612 NWKYELOPIHPQSE-GOGRGHSNSA-N 482.709 5.105 0 50 JKAA c1ccc(Cc2ccccc2-n2nc(CC3CCC3)nc2-c2cnc([C@H]3CCOC3)s2)cc1 1875348473 SAIGNABYWFVGRI-QFIPXVFZSA-N 456.615 5.828 0 50 JKAA O=C(CN1CCC[C@H]1Cc1ccc2ccccc2c1)N1CCc2sccc2[C@@H]1c1cccs1 1875352612 NBVTUBHCIXALSE-NEKDWFFYSA-N 472.679 6.144 0 50 JKAA COc1cc(C(=O)N2CCN(C(=O)c3cnc(Nc4ccc(Cl)cc4)c(Cl)c3)CC2)ccc1C 1875352674 PBXGKMYPGMBNBS-UHFFFAOYSA-N 499.398 5.047 0 50 JKAA C[C@H](NC(=O)c1ccc(N2CC[C@H](CC(F)(F)F)C2)nc1)c1cccc(Br)c1 1875360660 DWTXMMDTDISAIG-UONOGXRCSA-N 456.306 5.114 0 50 JKAA O=C(Nc1cccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1)c1ccccc1 666545 IRZJZUGHPKIWPO-UHFFFAOYSA-N 461.315 6.214 0 50 JKAA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCc1ccccc1 956688 MDLFMUSTWZIBRQ-RUZDIDTESA-N 473.598 5.096 0 50 JKAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN1C(=O)CSC1=O 969485 VPVRSXCALOYRAE-NRFANRHFSA-N 456.567 5.340 0 50 JKAA O=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 1122596 FJFWBXPNYHHTEH-UHFFFAOYSA-N 454.442 5.200 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 1172091 QSXVCICLJPEDKE-UHFFFAOYSA-N 483.804 5.789 0 50 JKAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccccc2F)cc1 1172368 LKNNDFOLDFMSIE-UHFFFAOYSA-N 490.556 5.482 0 50 JKAA O=c1c2c3c(sc2nc(SCc2cccc4ccccc24)n1-c1ccc(Cl)cc1)CCCC3 1804869 UWKISJUIWFZBMU-UHFFFAOYSA-N 489.065 7.425 0 50 JKAA C[C@@H](NC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12)[C@H]1CCCO1 2105026 NGNKCYUCQDJIKB-VOIUYBSRSA-N 481.434 6.259 0 50 JKAA CCOc1ccccc1-c1cc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2n1 2111180 WDFNOICSKWTRPW-HXUWFJFHSA-N 452.598 7.089 0 50 JKAA CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(-c2ccc(CC)s2)nc2ccccc12 2112163 VMIOPBCNJFOQBS-UHFFFAOYSA-N 464.612 6.579 0 50 JKAA CCCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)C[C@H]1C 2466364 RSAGAOIPPXNSKS-SKCUWOTOSA-N 472.604 7.309 0 50 JKAA COC(=O)c1c(C(=O)OC)c2cc(-c3cccs3)ncn2c1C(=O)c1cccc2ccccc12 2529476 NUMWLLVPCBTODP-UHFFFAOYSA-N 470.506 5.020 0 50 JKAA CCCOC(=O)c1c(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)sc2c1CCCCC2 2761080 LLKUJCWMVBRMMP-UHFFFAOYSA-N 490.984 6.592 0 50 JKAA CCCCc1ccc(-c2c(C)sc(NC(=O)c3cc(C)oc3C)c2C(=O)OCCC)cc1 2773716 PQVHJJRDWXMQOP-UHFFFAOYSA-N 453.604 7.095 0 50 JKAA Cc1ccc(C)c(-c2nc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)sc2C)c1 2785460 QTXNLFVDIFUYQT-UHFFFAOYSA-N 477.633 7.820 0 50 JKAA CCCOP(=O)(OCCC)[C@@H](Nc1ccc(Cl)cc1)c1ccc(Br)cc1 2810192 KXFDUMBJJSJXJK-LJQANCHMSA-N 460.736 7.260 0 50 JKAA c1ccc(-c2cc(-c3ccccc3)nc(-n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1 2896248 ZNDHYAMRQDODDK-UHFFFAOYSA-N 450.545 7.330 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc1C 2978687 SLNIPCGXOOGZPD-UHFFFAOYSA-N 470.381 6.545 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cccc(F)c1 2982969 ZECDBZJJHRYBRJ-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(-c2ccccc2)cc1 6457449 DLDPDSFXYBTFCA-UHFFFAOYSA-N 450.523 5.684 0 50 JKAA COc1cc([C@H]2CCN(Cc3ccc(F)cc3F)c3ccccc3S2)cc(OC)c1OC 11912779 LODBTPZEFJENMG-HSZRJFAPSA-N 457.542 6.234 0 50 JKAA O=C(c1ccccc1C(F)(F)F)N(Cc1ccc(OC[C@@H]2CCCO2)cc1)Cc1cccnc1 11965284 ALCOJJJXSRLNFF-QFIPXVFZSA-N 470.491 5.501 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cc(F)cc(F)c3)cnc2n1CC(C)C 14741894 HAHUWWWMZVVVEE-UHFFFAOYSA-N 482.487 5.215 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1 16346694 ACAQQXKFFZEBHK-UHFFFAOYSA-N 493.654 6.027 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2nc3ccccc3s2)CC1 16448516 IVILTWVVQZZWHO-UHFFFAOYSA-N 473.385 5.529 0 50 JKAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)O 20568982 DVQJEXMXWGYFBN-RTBURBONSA-N 469.603 5.885 0 50 JKAA COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 35316533 NDBVXOCSBHDYIO-ZJSXRUAMSA-N 497.776 5.864 0 50 JKAA CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 100460516 ADEPRFZLQPIRSB-GJVGYNRESA-N 477.560 5.411 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)cc2)cc1 101700786 ZCCPXILFUUJZEK-WJQBNGMASA-N 466.537 5.575 0 50 JKAA C[C@H](CNc1ccc([N+](=O)[O-])c2nonc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118938198 DLWLXTLRGQWGPC-XIWKFBMMSA-N 494.636 6.119 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccccc4[C@H]3C2)cc1OC 248122313 BSZUKGJENPOVQO-YKSBVNFPSA-N 455.341 6.253 0 50 JKAA 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)(C)[C@@H]3[C@@H](O)C[C@]12C 253854748 SHCBCKBYTHZQGZ-ISMGNSIHSA-N 476.742 5.471 0 50 JKAA COc1ccc([C@H](CC(=O)NCC[C@H](c2ccccc2)c2ccco2)c2cc3c(cc2O)OCO3)cc1 824654875 QZLIAQRIXFYXKS-RPWUZVMVSA-N 499.563 5.583 0 50 JKAA biogenic COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CC(C)C)cc1OC 888089246 QUUXQJYSBPCBNM-DEOSSOPVSA-N 459.546 5.164 0 50 JKAA CCC[C@H](CC1CCCCC1)C(=O)N[C@@H]1CC[C@H]2CN(c3nccc(OCC)n3)CC[C@@H]2C1 1875337615 BGVSKKKPYQISDB-JLLPCOHGSA-N 456.675 5.373 0 50 JKAA C[C@@H](C(=O)N1CCc2ccccc2[C@@H](NC(=O)C(C)(C)OCC(F)(F)F)C1)c1ccc(Cl)cc1 1875347721 WVMHBJJKAZIHNQ-IERDGZPVSA-N 496.957 5.043 0 50 JKAA C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N[C@@H]1Cc2ccccc2N(C(=O)OC(C)(C)C)C1 1875352057 RQLCZYBCZOQYDX-HFZDXXHNSA-N 485.628 5.950 0 50 JKAA O=C(Nc1cccc(Oc2cccc(C(F)(F)F)c2)c1)[C@@H](CCc1ccccc1)c1nn[nH]n1 2325852607 MLLVUQHUJYMJBY-NRFANRHFSA-N 467.451 5.366 0 50 JKAA O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccc(I)c1 820941 HXUXXNMYNKKSRA-UHFFFAOYSA-N 476.701 5.449 0 50 JKAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 832582 PDNOZEPLOLHXHQ-UHFFFAOYSA-N 489.910 5.732 0 50 JKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)c3)nc2c1 881554 YGSAHBOPCKZWAL-UHFFFAOYSA-N 475.570 5.510 0 50 JKAA O=C1c2ccc(Oc3ccc(Br)cc3)cc2C(=O)N1c1ccc(Cc2ccncc2)cc1 1153118 WPRBJIIZBLEWFV-UHFFFAOYSA-N 485.337 6.028 0 50 JKAA Cc1cccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)c1C 1167682 YUBLBCDNLCHAEV-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA O=C(Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1cccc(Br)c1 1958789 YTEDDOHBUPMCQA-UHFFFAOYSA-N 462.130 6.816 0 50 JKAA CCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 2259581 RGVPOZSDSOBUCY-UHFFFAOYSA-N 450.947 5.413 0 50 JKAA C[C@@H]1CCCc2sc3c(c21)c(=O)n(-c1ccccc1)c1nnc(SCCc2ccccc2)n31 2298904 XORTYZCPFVRJCW-QGZVFWFLSA-N 472.639 5.870 0 50 JKAA CC1(C)CC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n(-c3ccc(Cl)cc3)c2C1 2377357 XCQHYIDQZRZVQN-UHFFFAOYSA-N 488.893 5.917 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1nnc(-c2ccccc2)s1 2381402 YVNGCGGUODGXSP-UHFFFAOYSA-N 482.594 5.455 0 50 JKAA CCCCn1c(S)nnc1-c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(C(C)C)cc1)N2 2791288 MSTKBNXELUUMJN-WMZOPIPTSA-N 464.561 6.014 0 50 JKAA O=C(N[C@@H](c1ccccc1)c1ccccc1Cl)N[C@@H](c1ccccc1)c1ccccc1Cl 2900847 RCYJLGRUFPHWRV-UIOOFZCWSA-N 461.392 7.172 0 50 JKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CSCc1ccccc1Br 2989799 WOCJJUVVGLKKIY-UHFFFAOYSA-N 472.473 6.922 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C(F)(F)F)c2C(=O)Nc2ccccc2C(F)(F)F)C1 2994816 MLQQEGGIFMQLDZ-LLVKDONJSA-N 492.485 6.671 0 50 JKAA CC(C)CC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 3130669 FNQWCQSBTRAPQD-LBPRGKRZSA-N 451.634 5.138 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3cc(Cl)ccc3n2)s1 6284296 CMUBQZWLRHHTNW-UHFFFAOYSA-N 496.463 6.795 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 11839072 OVUZLVOLLXARRP-VWLOTQADSA-N 498.545 5.843 0 50 JKAA COc1cccc(CNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)c1OC 12710236 JFVDIVPRAGLFMQ-UHFFFAOYSA-N 451.929 5.639 0 50 JKAA O=C(CSc1nnc(COc2ccc(-c3ccccc3)cc2)n1-c1ccccc1)NC1CCCCC1 16382152 VPTREJSPWOOHQR-UHFFFAOYSA-N 498.652 6.054 0 50 JKAA CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 20168162 CUYHJPPIIDJYEG-MSOLQXFVSA-N 455.576 5.495 0 50 JKAA O=C1CC[C@H](N2CCOc3ccc(Cl)cc3C2)CCN1Cc1cccc(C(F)(F)F)c1 20638400 BORRLLBNNGLFBY-FQEVSTJZSA-N 452.904 5.135 0 50 JKAA COc1c(Cl)cc(Cl)cc1[C@H](Nc1cccc(C(F)(F)F)c1)[P@]1(=O)OCC[C@@H](C)O1 22130700 MLQRCKFCAURSPP-RVTQWTDJSA-N 484.238 7.150 0 50 JKAA COc1ccccc1OCCN(Cc1ccccc1)C[C@H](O)COc1cccc2[nH]c3ccccc3c12 34250789 FFZGDNBZNMTOCK-DEOSSOPVSA-N 496.607 5.651 0 50 JKAA in-vitro CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 43169621 QYTBBBAHNIWFOD-NRFANRHFSA-N 459.571 5.154 0 50 JKAA investigational COc1cc(C(=O)c2coc3ccc(OCc4cc(F)cc5c4OCOC5)cc23)cc(OC)c1OC 170625297 VKMNYBAZYFRDCQ-UHFFFAOYSA-N 494.471 5.274 0 50 JKAA COc1ccc(C)cc1-n1c(S[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nc2ccccc2c1=O 242048131 VTALNLOJZXUYEY-QEUVDIPISA-N 479.646 5.124 0 50 JKAA CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3n2)cc1 1772491495 RCVUCOYVKVZDAK-UHFFFAOYSA-N 477.351 6.802 0 50 JKAA CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCOCC2)cc1 1775975573 IUZZAVBHXMYMSZ-MHZLTWQESA-N 483.612 5.596 0 50 JKAA Cc1nn(-c2ccccc2)c(C)c1SCC(=O)OCc1nnc(-c2ccc(Cl)cc2)o1 1875255190 ACECEZNMMFULEK-UHFFFAOYSA-N 454.939 5.028 0 50 JKAA CCCOc1cc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)ccc1Br 1875302374 NAFOPSUTTXANCG-UHFFFAOYSA-N 491.190 5.861 0 50 JKAA COC(=O)c1scc(-c2ccccc2)c1NC(=O)C1c2cc(C)ccc2-c2ccc(C)cc21 1875346415 CXKSLPFJJYSWGN-UHFFFAOYSA-N 453.563 6.570 0 50 JKAA C[C@H](NS(=O)(=O)c1cc2sc(C(=O)O)cc2s1)c1ccc(C(F)(F)F)c(Cl)c1 2325875803 CGINFMKBJGETDO-ZETCQYMHSA-N 469.915 5.373 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc2c1CCC2 646991 KUVPRGXXBBAXFR-MLGOLLRUSA-N 494.495 5.116 0 50 JKAA O=C(NCc1cccs1)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 659112 GDURRSFHJLQNFK-HZPDHXFCSA-N 485.329 5.297 0 50 JKAA Cc1cc(C)c([C@@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccccc2)c(C)c1 668977 JHIVQNIQWCTARO-JOCHJYFZSA-N 464.363 5.286 0 50 JKAA CCc1ccccc1NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(C)cc1)C[C@H]2C(F)(F)F 674915 MLSXIXRFDBFCIB-MSOLQXFVSA-N 462.903 6.320 0 50 JKAA COc1ccc(CN(CC[C@H](c2ccc(OC)cc2)[C@@H]2CCOC(C)(C)C2)C(=O)c2ccco2)cc1 892460 QDOVINBWSFFKBB-SHQCIBLASA-N 491.628 6.318 0 50 JKAA COC(=O)c1cc(Cl)c(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)cc1OC 943696 SELHPQCGAUKGAT-UHFFFAOYSA-N 467.949 5.479 0 50 JKAA COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1OC 1062828 OXIUUAPQNJSCOB-UHFFFAOYSA-N 499.596 5.526 0 50 JKAA COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccc(C)cc2)c(OC)c1 1080497 VSHMIDTUBDMWAX-RUZDIDTESA-N 454.530 5.290 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)c(Cl)c2)n1C 1119541 YGABCROFVHKOFL-UHFFFAOYSA-N 457.770 5.182 0 50 JKAA Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccccc2)cc1 1151484 COOISNJEPFDTLI-JOCHJYFZSA-N 455.377 5.298 0 50 JKAA Cc1ccc(Oc2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@]4(C)C3=O)cc2)cc1 1179626 WGPRFHOKEKZUBH-WKEPISQGSA-N 471.556 6.574 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Br)cc3)o1)Nc1ccccc1-2 2068826 GCDSDROYAIYNSW-LJQANCHMSA-N 467.348 5.786 0 50 JKAA CCOc1ccc(-n2c(SCc3ccccc3C)nc3sc4c(c3c2=O)CCCC4)cc1 2367186 MLHPTXVDYRWQME-UHFFFAOYSA-N 462.640 6.325 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc(Cl)cn6)cc5)nc4c23)C1 2798206 PZMPTAQXEHGUDS-QGZVFWFLSA-N 477.037 6.055 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(I)cc1Cl 2850612 UXVSLTMXBNJQNP-QMMMGPOBSA-N 470.521 5.657 0 50 JKAA Brc1cccc(CSc2nnc(COc3ccccc3)n2Cc2ccccc2)c1 2874630 RMLOLGZBFZTSSV-UHFFFAOYSA-N 466.404 5.960 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc1 2984233 HTDWLLLWZWOMBX-UHFFFAOYSA-N 465.962 5.982 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 3002823 AUZXEOMNUXDXDI-OAHLLOKOSA-N 456.325 5.982 0 50 JKAA O=C(O/C(=C/c1nc2ccccc2n1Cc1ccccc1)c1ccccc1F)c1ccccc1F 3876756 MHFWXNADDYUWFO-OVVQPSECSA-N 466.487 6.718 0 50 JKAA COc1cc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)ccc1OCc1ccc(Cl)cc1 6289342 JHKMDEFOTPVVGK-UHFFFAOYSA-N 496.032 5.655 0 50 JKAA CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 11616507 ZAKOWWREFLAJOT-PKIAKLFDSA-N 472.754 9.060 0 50 JKAA endogenous,in-man O=C(Nc1ccc(N2CCC(N[C@H](CCn3ccnc3)c3ccccc3)CC2)cc1)c1ccccc1F 11784771 BMRUQAWNBVXJEZ-GDLZYMKVSA-N 497.618 5.665 0 50 JKAA CCN(CC)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N[C@H](C)c1cccs1 11881270 NZAAMRSRCIJTPM-GOSISDBHSA-N 466.603 5.242 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 12846111 PECBMXQRQCXEAQ-IRXDYDNUSA-N 473.257 6.242 0 50 JKAA CN(CCc1ccccc1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cccc(F)c3)C2)cc1 15069524 ZDGFDAVCRPRIOV-RUZDIDTESA-N 460.593 5.431 0 50 JKAA COc1ccc([C@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)Nc2cccc(Cl)c2)cc1 15725293 ODKLUFNTFLITAM-VWLOTQADSA-N 461.949 6.018 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1Cl 19893741 WMGIWPHIRUBBIR-RBBKRZOGSA-N 474.185 6.998 0 50 JKAA CCCC[C@H](CC)CNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12 20568612 BTSQUPOPDQAMKN-IBGZPJMESA-N 495.505 7.908 0 50 JKAA O=C(c1ccccc1)[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN12 25558711 GVQLYIVPLCTOBA-OFNKIYASSA-N 467.750 5.855 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)cc2)cc1 101716095 NDHAOHIGYOTMLI-WJQBNGMASA-N 464.521 5.351 0 50 JKAA Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc(Cl)ncc23)ccn1 218605361 ANYMZZWYMAFJDL-UHFFFAOYSA-N 487.006 7.295 0 50 JKAA Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1 223922914 DXYIOARJXVTYJW-GDLZYMKVSA-N 498.602 5.707 0 50 JKAA in-vitro CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC=C(Cc5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C 257350558 YLFXVZMWSUYSKE-YFCKPBBDSA-N 460.790 9.887 0 50 JKAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc(OC)c1OC 409413558 GHOSNOKYBDFHBJ-QHCPKHFHSA-N 475.545 5.098 0 50 JKAA O=C(N[C@@H]1COc2cccc(Cl)c21)C12C[C@@H]3C[C@H](C1)CC(C(F)(F)[C@@H](F)C(F)(F)F)(C3)C2 1875343312 WZKCOFRRVOWZCX-DXADAJEESA-N 481.864 6.012 0 50 JKAA CCCOc1nc2ccccc2cc1/C=C/c1nc(-c2ccc(-n3cnc4ccccc43)cc2)no1 2325872888 QOXVJFZPSNTRDG-DTQAZKPQSA-N 473.536 6.583 0 50 JKAA COc1ccc([C@@H]2[C@H](C(=O)NCc3ccc(C(C)=O)cc3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873322 CZVBDMXUFCXCIA-IXCJQBJRSA-N 470.569 5.007 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CC[C@@H](C(C)(C)C)C2 644030 LGRAPLBAJLSVAY-QGZVFWFLSA-N 463.603 5.807 0 50 JKAA O=C(COc1ccccc1)Nc1ccccc1-c1ccccc1NC(=O)COc1ccccc1 671451 AHSWCBUMBVUVHW-UHFFFAOYSA-N 452.510 5.389 0 50 JKAA CCc1ccc(NC(=O)c2nn3c(c2Br)N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)cc1 673823 NUHPSXXEJIVZNP-SJORKVTESA-N 493.327 6.121 0 50 JKAA Cc1cccc(NC(=O)c2cc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)ccc2N2CCCCC2)c1 1123158 ZZXZIHFVLGWKTF-FGZHOGPDSA-N 463.578 5.067 0 50 JKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccccc1I 1179213 RBRVZGXRJWLOOE-UHFFFAOYSA-N 456.642 5.299 0 50 JKAA Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 1196030 IOLSEWNLVVAPGQ-UHFFFAOYSA-N 485.565 5.300 0 50 JKAA COC(=O)c1ccccc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 2086024 KAWBRWGSHPZWJW-UHFFFAOYSA-N 461.315 5.703 0 50 JKAA Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(Br)c2)cc1 2256863 IBRHTLLRVRHAGH-BJKOFHAPSA-N 471.358 5.562 0 50 JKAA COc1cc(NC(=O)COc2c(C)cc(Cl)cc2Cl)ccc1NC(=O)c1cc2ccccc2o1 2305325 YJZROJPHWQKGFQ-UHFFFAOYSA-N 499.350 6.326 0 50 JKAA COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1COc1cccc(Cl)c1Cl 2739390 PZHFFNNDIXWWIN-UHFFFAOYSA-N 491.396 5.482 0 50 JKAA COc1ccc(/C=C/[C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc1 2823007 NVJFGCAQCQSAMN-UXZSZYKQSA-N 472.545 5.822 0 50 JKAA C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 2852887 PAHDGWDLWHXWBY-CQSZACIVSA-N 465.358 5.091 0 50 JKAA Cc1ccc(CCCc2ccc(CC(=O)Cc3ccc(CCCc4ccc(C)cc4)cc3)cc2)cc1 3136862 OZVXWSBZEUEGCM-UHFFFAOYSA-N 474.688 8.008 0 50 JKAA O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCN(c2ccccn2)CC1 4483473 ISRWJJNXVGUKRO-UHFFFAOYSA-N 498.637 5.836 0 50 JKAA O=C(Cc1cccs1)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 11788273 PWYBUEWAUCHBMW-HXUWFJFHSA-N 463.525 5.374 0 50 JKAA CCc1ccc(NC(=O)c2sc3nc(C)c(Cl)c(C)c3c2NC(=O)c2ccccc2Cl)cc1 12413392 KSLPWPANBTXDMN-UHFFFAOYSA-N 498.435 7.287 0 50 JKAA Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641307 HNCAXZUHDLRLSC-UHFFFAOYSA-N 455.514 5.022 0 50 JKAA CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CNCc2cccc(C(F)(F)F)c2)CC1 14986038 BUNLRXNWLRZLOV-UHFFFAOYSA-N 486.538 5.130 0 50 JKAA COc1cc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc(OC)c1OC 15799852 YYDACWOMNAVGFU-UHFFFAOYSA-N 480.973 6.409 0 50 JKAA COc1ccc(CCNC(=O)C[C@H]2c3ccccc3Sc3ccc(Cl)cc32)cc1OC 16381985 RPRVTCWRBGXMFP-IBGZPJMESA-N 453.991 5.703 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC(=O)CCCOc1ccccc1 16383711 ZKAUGACUZYNXJL-UHFFFAOYSA-N 468.600 5.264 0 50 JKAA COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)c3cc(Cl)ccc3n2)cc1OC 16392490 MKGDFEFURGKHCO-UHFFFAOYSA-N 458.945 5.771 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(Cc2nc3ccccc3s2)C1 20204714 PGMGWQIOQITYBL-QFIPXVFZSA-N 477.637 6.503 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C(=O)c2ccc(-c3ccccc3)cc2)cc1 25558687 BYYDXYNPXVXEOR-BHBYDHKZSA-N 478.979 7.068 0 50 JKAA CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12 25782884 TXVNNFDXQZFMBQ-XHYUFEOFSA-N 464.993 5.915 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 25783046 XRTWHEZZNKXZQY-PGRDOPGGSA-N 469.360 5.272 0 50 JKAA CCCCNC[C@H](O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 100054862 YLBUTQNEBVPTES-HVQQGDSISA-N 472.843 7.639 0 50 JKAA world Cc1nc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)nc(C)c1C 229500544 YXCRNTGLSAQEFL-NYYBQRAFSA-N 494.711 6.440 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O 248342575 YLHQFGOOMKJFLP-FXOMJTQCSA-N 488.709 5.177 0 50 JKAA biogenic,in-vitro O=C(c1ccc(Cl)cc1Cl)N1CCN(c2cc(C(F)(F)F)nc(C(F)(F)F)c2)CC1 261495055 ZXLDEEAJKHXUMO-UHFFFAOYSA-N 472.216 5.388 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccccc3Br)C2=C1O 409414291 SHQWGJQEXIEXRM-NRFANRHFSA-N 464.363 5.834 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@H](C)CN4)[C@H](C)[C@@H]32)C1 1772491593 JOQMJOQWYFDNSH-ZUPJZHIESA-N 457.699 5.938 0 50 JKAA COc1cc(-c2nnc(NC(=O)[C@@H]3C[C@H]3c3cccs3)s2)ccc1OCc1ccccc1F 1857799128 OSWFTYHZWGCOML-IAGOWNOFSA-N 481.574 5.736 0 50 JKAA O=C(N[C@H]1COc2cccc(Cl)c21)C12C[C@@H]3C[C@H](C1)CC(C(F)(F)[C@@H](F)C(F)(F)F)(C3)C2 1875343314 WZKCOFRRVOWZCX-SMYMATQOSA-N 481.864 6.012 0 50 JKAA CC(C)(C(=O)NC[C@H](NC(=O)[C@@H]1CCCCS1)c1ccc2ccccc2c1)c1ccccc1 1875360408 HMIVCMMXHMPAKV-DQEYMECFSA-N 460.643 5.377 0 50 JKAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1sc2ccccc2c1Cl 648816 KVWMTZAMMXCJAP-UHFFFAOYSA-N 464.805 6.975 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1OC 881556 APWHXNMYTVJBLY-UHFFFAOYSA-N 475.570 5.564 0 50 JKAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)c1 995094 MYQKVFHKFFXEFA-UHFFFAOYSA-N 454.482 5.036 0 50 JKAA COc1ccc2oc(-c3ccc(NC(=O)c4cc(Br)cc(C)c4OC)cc3)nc2c1 1065440 PZJQQLUSTPCXHN-UHFFFAOYSA-N 467.319 5.835 0 50 JKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nc(SC)ncc2Cl)cc1Cl 1068973 ANXKZMTXIPGRHQ-UHFFFAOYSA-N 488.352 5.743 0 50 JKAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1 1123244 BZDIMLXQBWGAGD-UHFFFAOYSA-N 495.402 5.436 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1cccc(Cl)c1Cl 1151100 MNJKXURFGXOXIX-UHFFFAOYSA-N 465.358 5.190 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1ccc(C)cc1 1194143 KGBPFPOFVJAOKM-UHFFFAOYSA-N 487.419 5.154 0 50 JKAA CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)C(c1ccccc1)c1ccccc1 2089806 HUTNKJIYOMTIOQ-UHFFFAOYSA-N 491.612 7.516 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cc2ccccc2o1 2209830 HGPDEMDNHYJAOE-UHFFFAOYSA-N 483.883 6.299 0 50 JKAA Cc1ccccc1C(=O)Nc1ccc(OC[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 2320874 UXNQHXSLTGHMNJ-JOCHJYFZSA-N 450.538 5.795 0 50 JKAA COc1ccc(CN(Cc2ccc(F)cc2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC 2770019 NPASSCKHZPJKQW-UHFFFAOYSA-N 462.443 6.096 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N(C)Cc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1 2789309 NNJUUAFBENIGTG-UHFFFAOYSA-N 493.405 5.377 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)NCCC3=CCCCC3)c3cc(Br)ccc3n2)cc1 2794874 JXZNBVHCOVKRQV-UHFFFAOYSA-N 491.473 7.627 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccccc1Cl 2838970 BJKRTZRVHPNQNK-UHFFFAOYSA-N 469.397 6.031 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)cc1I 2841480 KNJKITQLPGCLMC-UHFFFAOYSA-N 465.143 5.033 0 50 JKAA CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCC(=O)c1ccc(Br)cc1 2861983 XHYHTKCTWCFYQO-UHFFFAOYSA-N 476.330 5.279 0 50 JKAA COc1cc(NC(=S)NC(=O)c2ccc(C)c(C)c2)ccc1NC(=O)c1cc2ccccc2o1 2982336 MJGDXVVLYRPXGM-UHFFFAOYSA-N 473.554 5.437 0 50 JKAA Cc1ccc(C)c(N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 3122772 XBGLADBOZFBBAL-INIZCTEOSA-N 450.591 5.604 0 50 JKAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1Cl 3619242 SXKCXUVLHZKAAG-UQQQWYQISA-N 457.961 5.260 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@H](c3ccc(OC)cc3)C2)cc1 3997539 YXVBOGLUQYWVNZ-VWLOTQADSA-N 476.001 6.836 0 50 JKAA COc1cc(CN2CCC(C(=O)N3CCc4ccccc4C3)CC2)ccc1OCc1ccccc1 8952110 TUCGRNFLTSWWRH-UHFFFAOYSA-N 470.613 5.071 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1ccc(OCc3ccccc3)c(OC)c1)O[C@H]1CCCC[C@@H]21 9614372 PQXALHVYEZOXGK-RPFOIHMYSA-N 460.570 6.437 0 50 JKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)c1 12843287 GXMANPRWECIZRP-UHFFFAOYSA-N 460.917 6.104 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 13616458 ASDDNFDAHXBYPB-GBXCKJPGSA-N 455.341 6.253 0 50 JKAA O[C@]1(C(F)(F)Cl)CC(c2ccc(F)cc2)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 13643010 KRLNXAKKBGMWJZ-KRWDZBQOSA-N 476.764 5.029 0 50 JKAA O=C(NC1CCCC1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc3ccccc3c2)C1 14748455 NIUVQERURQCEKD-BJKOFHAPSA-N 473.592 5.115 0 50 JKAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)CCc2nc4ccccc4s2)CC3)cc1 14957174 CZMFFRTYNTVGIB-IBGZPJMESA-N 465.644 5.218 0 50 JKAA CC(C)OC(=O)[C@H](Cc1ccccc1)N1COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C1 20109948 FYFMOFDUFOICTR-VWLOTQADSA-N 469.537 5.175 0 50 JKAA COc1ccc2cc(CN(C(=O)c3cccc(F)c3)C3CC3)c(N(C)Cc3csc(C)n3)nc2c1 20454083 FSHADXYGXPDJDV-UHFFFAOYSA-N 490.604 5.589 0 50 JKAA Clc1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 25576934 KMRBVZHLLWMDKM-AHWVRZQESA-N 489.800 7.498 0 50 JKAA COc1ccccc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 25578255 IACUNCNACMFBBJ-NFBKMPQASA-N 459.760 6.898 0 50 JKAA CCN(CC)c1ccc2c(c1)Oc1ccc(Nc3ccccc3)cc1[C@]21OC(=O)c2ccccc21 31393001 SVTBGPICDZDBFU-SSEXGKCCSA-N 462.549 6.844 0 50 JKAA Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 68247723 LNDDRUPAICPXIN-GOSISDBHSA-N 456.498 6.254 0 50 JKAA investigational BrC1(Br)[C@H]2C[C@@]34CCCCC[C@]3(C[C@H]21)C4(Br)Br 95892829 CQFXRXUWFPKYOI-DTIDVZRVSA-N 491.887 5.949 0 50 JKAA Cc1ccc(-n2nc(C)c([C@@H](c3ccccc3O)c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)c2O)cc1 100971412 IILMZXXOUJZTBM-MHZLTWQESA-N 480.568 5.176 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 245241367 BTBQABFDMBTQOP-VWNXMTODSA-N 467.338 6.229 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1 248334863 MDZKJHQSJHYOHJ-CXHRXHIXSA-N 472.710 6.204 0 50 JKAA biogenic CCOc1ccc(C2=NN3[C@H](c4cc(OC)ccc4OC)Oc4ccccc4[C@H]3C2)cc1Cl 248381331 STXZBHYXNXAKGU-GJZUVCINSA-N 464.949 5.998 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)O1 253499796 NNRLQJLRICHBII-OLECDZNASA-N 499.736 6.412 0 50 JKAA biogenic CC(=O)NC[C@@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]23C)O1 253501837 FASZIBYTQUHVDL-AKUGUVDNSA-N 497.720 6.332 0 50 JKAA CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 253624625 PVLHOJXLNBFHDX-GWMPLPMSSA-N 460.743 6.741 0 50 JKAA endogenous,in-man COc1ccc(CO[C@H]2C(=O)C(C)(C)C[C@H](Sc3ccccc3)C=C3CC[C@H]2C3(C)C)cc1 1501071674 GLCIREMYCQQBIH-TWJOJJKGSA-N 464.671 7.103 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)[C@@H](C)Oc2ccccc2Cl)cc1Cl 1857799481 FZCZQRJOWASBSI-QGZVFWFLSA-N 496.394 5.938 0 50 JKAA CC(C)c1cc(N2CCC[C@H]2C2CCN(C(=O)CC3CCC(C(C)(C)C)CC3)CC2)ncn1 1875338238 QMQIHCMUJLBECV-GCKKQHTFSA-N 454.703 6.050 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 2084292180 CZCROZIJKBXZDP-UOYMPMCDSA-N 456.667 6.285 0 50 JKAA COCCCOc1cccc(-c2nc([C@H](C)C3CC3)nn2-c2cccc(Cl)c2OC)c1C 2325828086 YMRGSYHYBYSIMK-MRXNPFEDSA-N 455.986 5.834 0 50 JKAA COc1ccc(CN(C(=O)Nc2ncc([C@H]3CCCCO3)s2)[C@H](C)C2CCC2)c(OC)c1 2325828311 DHLBOAPPEJLTDU-OXQOHEQNSA-N 459.612 5.625 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 674014 KIVFFJOXZJLATH-FZMZJTMJSA-N 491.322 6.173 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)c2C(N)=O)C1 995261 RBCBWXQCFNKTOK-GFCCVEGCSA-N 482.030 6.154 0 50 JKAA O=C(Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1ccc(Br)o1 1161521 RTAWPAMSMHPLNK-UHFFFAOYSA-N 452.091 6.409 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)c3ccccc3n2)cc1 1200705 TXSZTSKJZYBUDZ-INIZCTEOSA-N 455.583 5.748 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2Cl)cc1 1209621 YPVWWRAMIRSSDH-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA Cn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1ccc(Cl)cc1Cl 2189252 VKEYGNOXRFIFOQ-UHFFFAOYSA-N 466.393 6.335 0 50 JKAA Cc1cccc(C)c1NCc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1-c1ccccc1 2507700 XLBCPIOSANFVIP-UHFFFAOYSA-N 492.048 6.189 0 50 JKAA Cc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccc(NC(=O)c5cccc(C)c5)cc4)o3)cc2)c1 2821199 CGZTXMJGMHYONB-UHFFFAOYSA-N 488.547 6.525 0 50 JKAA Cc1ccccc1Oc1cc(NC(=O)c2c(F)cccc2F)cc(NC(=O)c2c(F)cccc2F)c1 2952330 VIEINIGWLTVLON-UHFFFAOYSA-N 494.444 6.848 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1Cl 2985038 TXEYKHIJPMRCEK-UHFFFAOYSA-N 486.380 6.327 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)[C@H](Sc1ccccc1)c1ccccc1 9971435 JRIIWYOMLYVWDT-RUZDIDTESA-N 480.655 5.770 0 50 JKAA O=C(Nc1ccc(C(F)(F)F)cc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 12360217 YFFGQLOTPXIAQE-UHFFFAOYSA-N 456.851 6.183 0 50 JKAA Cc1ccsc1C(=O)N(Cc1ccc(OCc2ccc3c(c2)OCO3)cc1)C[C@@H]1CCCO1 12451978 PCKDBZFADGRKBU-QFIPXVFZSA-N 465.571 5.186 0 50 JKAA Cc1ccc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)Nc3ccccc3)c2)cc1 14744445 XRKOJLWJNGCYQH-UHFFFAOYSA-N 463.603 5.080 0 50 JKAA CCC(CC)C(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 14965003 IQEYBJWQHIIELW-OAQYLSRUSA-N 465.615 5.893 0 50 JKAA OC(c1ccccc1)(c1ccccc1)[C@@H](n1nnc2ccccc21)n1c2ccccc2c2ccccc21 15772305 CHDGSNYTFKQSIW-WJOKGBTCSA-N 480.571 6.522 0 50 JKAA C[C@@H](c1nccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1ccc(F)c(F)c1 55088740 LHFYTGXJXWVAHS-SFHVURJKSA-N 493.579 6.299 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3ccon3)ccc2c1NC(=O)c1cccc(C)c1C 55154773 FKYPQNGYOSSSLG-INIZCTEOSA-N 478.574 5.133 0 50 JKAA Cc1ccc(S(=O)(=O)N[C@@H](c2cccc3ccccc23)[C@@H](N)c2cccc3ccccc23)cc1 71773555 GYVYYRQMNGSCRR-VMPREFPWSA-N 466.606 6.021 0 50 JKAA CCCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(O)c2ccccc21 100658414 KGFWBKHBFDRZBI-UHFFFAOYSA-N 469.566 5.955 0 50 JKAA CCOc1ccc(/N=c2\sc(NC(=O)c3ccc(Cl)cc3)c(-c3cccs3)n2C(C)C)cc1 170623663 RMKZTFZHLUDAEY-RFBIWTDZSA-N 498.073 7.396 0 50 JKAA C[C@@H](Sc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 170626716 MIUULCSECBIPQK-OAHLLOKOSA-N 491.432 5.369 0 50 JKAA Cc1nc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2cccc(C(=O)O)c2)N3)oc1C 217676872 YSEYIDAXQSRKGV-AHGSGWTFSA-N 493.585 5.087 0 50 JKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 253609745 DESKMGPXRKEZPC-RVPNEPFHSA-N 490.681 5.708 0 50 JKAA CC(C)[C@@H]1CC[C@H](C)C[C@H]1OB(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 254697873 APDCUDTVQNGARJ-XVRIUCGVSA-N 476.595 8.404 0 50 JKAA COc1ccc2occ([C@@H]3CC(=O)Nc4cccc5c4c3cn5Cc3cccc(F)c3)c(=O)c2c1 409415395 FGRXLTRARZMMEP-LJQANCHMSA-N 468.484 5.418 0 50 JKAA biogenic COC(=O)[C@H](Cc1ccc(Cl)nc1)NC(=O)Cc1sc(-c2ccccc2)nc1-c1cccs1 2325861745 ZIMJMCDBRINAHP-KRWDZBQOSA-N 498.029 5.030 0 50 JKAA COc1ccc([C@H]2[C@H](C(=O)NCc3ccc(C(C)=O)cc3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873321 CZVBDMXUFCXCIA-IAPPQJPRSA-N 470.569 5.007 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2ccccc2OCC)c1C 710666 CUDXORYDFIFKAL-UHFFFAOYSA-N 486.977 5.790 0 50 JKAA CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 1059866 UUZSHIQMSRBBCJ-UHFFFAOYSA-N 456.951 5.213 0 50 JKAA COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1Br 1066920 BYWCDOGOOLZHDP-LBPRGKRZSA-N 465.413 5.021 0 50 JKAA Cc1cccc(C)c1NC(=O)CSCc1cccc(CSCC(=O)Nc2c(C)cccc2C)n1 1100782 QDGCALJBTIBYIE-UHFFFAOYSA-N 493.698 6.059 0 50 JKAA Cc1cc2c(cc1C)N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2 1206039 HNUVVSFWZWKSPB-UHFFFAOYSA-N 480.636 5.701 0 50 JKAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)c(Cl)c3N2)cc1 1215166 WROHYMPRAIAMCT-IEBWSBKVSA-N 490.913 5.798 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(C(F)(F)F)cc1 1454226 CMNFJDDCVZNQBL-UHFFFAOYSA-N 454.477 5.684 0 50 JKAA CCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1 2052369 FRYXMRQELJQGCF-UHFFFAOYSA-N 467.978 5.508 0 50 JKAA aggregator COC(=O)c1c(NC(=O)Cc2ccc(Br)cc2)sc2c1CC[C@H](c1ccccc1)C2 2091205 XDMNLTYIUJXFFI-KRWDZBQOSA-N 484.415 5.751 0 50 JKAA O=c1[nH]c(-c2cc(Br)ccc2OCc2ccc(F)cc2)nc2sc3c(c12)CCCC3 2124697 QJIRHXBYYLWLFX-UHFFFAOYSA-N 485.378 6.011 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CC[C@H](C(C)(C)C)C2 2182410 BZFAQGHEVQCMCJ-SFHVURJKSA-N 477.630 6.197 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)N(c1ccccc1)c1ccccc1 2321457 FHBDHMZYEJXTNN-UHFFFAOYSA-N 477.589 5.902 0 50 JKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccccc1I 2810984 MJSIPQYVBKVBHH-UHFFFAOYSA-N 490.753 6.474 0 50 JKAA Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCCOc3ccccc3)s2)cc1 2824372 NAUDOAUALKMWHO-UHFFFAOYSA-N 462.600 6.329 0 50 JKAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)n2C)cc1 2860582 SJRVHZKKRCBGAF-QGZVFWFLSA-N 493.658 5.680 0 50 JKAA CC(=O)Nc1ccc2nc(SCc3ccc(C(=O)Nc4cc(Cl)ccc4C)cc3)sc2c1 2860719 LESWYHIRSDNDHA-UHFFFAOYSA-N 482.030 6.761 0 50 JKAA O=C(CNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl)Nc1cccc(C(F)(F)F)c1 2880794 AVZIMZMSOPFNLP-UHFFFAOYSA-N 481.710 6.249 0 50 JKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCSC2CCCCC2)ccc1Cl 2880934 HFWUMXAHVXCYEH-UHFFFAOYSA-N 467.056 5.245 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1Cl 2984267 YLPDRUVUFQHORG-UHFFFAOYSA-N 468.003 6.142 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cccc1-c1nc2cc(Cl)ccc2o1 2994941 STSCUZDPTGCSCK-UHFFFAOYSA-N 490.799 6.890 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc(C(F)(F)F)c3)o1)Nc1ccccc1-2 8452939 KXZMAFBDZILKKM-LJQANCHMSA-N 456.449 6.042 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 13320554 UXHXUSKCALPHOI-UHFFFAOYSA-N 465.825 5.727 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1cc(F)ccc1F)C2 14964234 SYAZSPVUEVNCAF-HSZRJFAPSA-N 451.513 5.503 0 50 JKAA COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCCCC5)cc4c3)CC2)c2ccccc12 15002378 PTKGZGKJTCFSPL-UHFFFAOYSA-N 498.623 5.704 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc(-c3ccccn3)nc12 20295480 PWJUMWFBCFZKNK-UHFFFAOYSA-N 456.977 5.217 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 25575313 OQXNSTALAGJTOP-PKTZIBPZSA-N 481.770 6.451 0 50 JKAA COC(=O)CN1[C@@H](c2ccc(OC)cc2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 49573781 GMAZHLAXPHSAOU-ZEQRLZLVSA-N 467.363 5.146 0 50 JKAA Cc1nn(-c2ccccc2)c(O)c1C(c1ccc(N(C)C)cc1)c1c(C)nn(-c2ccccc2)c1O 100028618 UCTIUJOLDIUMTK-UHFFFAOYSA-N 479.584 5.332 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 100720541 MBAZRWJZOYYHNU-UNMCSNQZSA-N 492.175 7.137 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 245380080 QLXIMMWAOQJJLJ-GGAORHGYSA-N 453.311 5.839 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1(C)C 253597607 PTDBQIJPNPGLEF-DPRACUTJSA-N 456.755 8.596 0 50 JKAA Cc1ccc(-c2nc(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c3oc(-c4ccccc4)nc3n2)cc1 825183739 RBDAHSKUBUQSOT-KNQAVFIVSA-N 475.552 5.046 0 50 JKAA Cc1nc(CN(CCc2ccc(Cl)cc2)C(=O)c2cc(N3CCCC3=O)ccc2Cl)cs1 1875346799 NIVWVLJGHBHMIF-UHFFFAOYSA-N 488.440 5.770 0 50 JKAA Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Br)cc2)N3)cc1C 659248 YXVIIARBECTSCG-IEBWSBKVSA-N 493.327 6.175 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 731740 VMHWCFYWALMNHW-UHFFFAOYSA-N 490.803 6.020 0 50 JKAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCc4c[nH]c5ccccc45)cc3N2)cc1 1069894 VJWIMISZHHZTTG-RBBKRZOGSA-N 483.494 5.006 0 50 JKAA CCc1ccc(OCc2nnc(SCC(=O)Nc3c(C)cc(Br)cc3C)o2)cc1 1127656 JFNHNCWTDZZPIK-UHFFFAOYSA-N 476.396 5.321 0 50 JKAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccccc1I 1208506 ZMFNPBFHXJAJAJ-UHFFFAOYSA-N 456.239 5.057 0 50 JKAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2cccc3ccccc23)C(Cl)(Cl)Cl)c1 1232963 GGQKFNSFYFHJBM-IBGZPJMESA-N 482.820 5.261 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc2-c2cccnc2)cc1 1241018 BWQPBSSBLHIULX-UHFFFAOYSA-N 465.966 5.112 0 50 JKAA COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)c1cc2ccccc2oc1=O 2103609 DWOUNAZGGZTZOU-UHFFFAOYSA-N 474.321 5.867 0 50 JKAA C[C@@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1 2286751 VKSUNBJWOREALH-WSLHGYQHSA-N 458.945 5.135 0 50 JKAA Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(I)cc3)cc2)c1 2567307 AKQZSFMSAULQQN-UHFFFAOYSA-N 461.346 7.736 0 50 JKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1cccc2c(Br)cccc12 2926227 TWRFZQLWFHWRQI-UHFFFAOYSA-N 459.299 6.368 0 50 JKAA COc1cc2c(-c3cccc(Cl)c3Cl)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 2934108 FRRBZGDLWJCOCO-UHFFFAOYSA-N 464.352 6.873 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)c(Cl)c2)cc1Br 2984479 OBQGGPIDIABWLD-UHFFFAOYSA-N 482.831 5.228 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1cccc2ccccc12 3770742 NWCAFYZZADBXGK-UHFFFAOYSA-N 471.969 6.737 0 50 JKAA O=C(Cn1c2c(s/c1=N\C(=O)c1ccccc1)CCCC2)c1ccc(-c2ccccc2)cc1 4531457 NBGPPLIPCIRAFX-ZIADKAODSA-N 452.579 5.719 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)no2)cc1 8586542 QMNXLIZDHLXJIF-UHFFFAOYSA-N 470.456 6.027 0 50 JKAA COc1ccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)c3c4ccccc4n(C)c3c2=O)cc1 8595481 CANDZLUKGWMFFN-UHFFFAOYSA-N 492.457 5.157 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1c(F)ccc(F)c1F)CC2 11975496 ZLELPOASXZWUAJ-RPWUZVMVSA-N 486.559 5.199 0 50 JKAA CCC(CC)C(=O)N1CCC[C@@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 11980972 DEZIEPRVZGHWBE-RUZDIDTESA-N 462.678 6.120 0 50 JKAA CN(Cc1ccoc1)Cc1cccc(OC2CCN(C(=O)c3ccc(N4CCCCC4)cc3)CC2)c1 12099862 JHSSYNDCMNXTAX-UHFFFAOYSA-N 487.644 5.586 0 50 JKAA COc1ccc(C[C@]2(CCC(=O)NC(C)(C)CC34CC5CC(CC(C5)C3)C4)CCC(=O)N2)cc1OC 12165323 ASUAUJYUAYMHGW-BTJSKAJESA-N 496.692 5.177 0 50 JKAA CCN(CC)C(=O)c1c2n(c(C)cc1=O)-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccn1)C2 12247748 PDRGJVRTMAPNLP-JOCHJYFZSA-N 487.547 5.431 0 50 JKAA O=C(CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)N[C@H](c1cccnc1)C(F)(F)F 12457179 LJVXESWWFSILGD-FTJBHMTQSA-N 481.518 5.140 0 50 JKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 13616679 ZYSCGBHEJCHZKB-PGRDOPGGSA-N 453.361 5.572 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccsc3)cnc2n1CC(C)C 14535554 HVMNSZJAPIEZPO-UHFFFAOYSA-N 476.602 5.334 0 50 JKAA Cc1nn(C)cc1CN1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 14976830 WEUQOUGUKMARNA-JOCHJYFZSA-N 475.614 5.173 0 50 JKAA C[C@@H](NC1CCN(c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)CC1)c1cccs1 14983950 HALTXMUZDRLBHX-GOSISDBHSA-N 454.039 5.902 0 50 JKAA COc1ccc(C(=O)N2CCC(n3c(-c4ccc(OC)c(OC)c4)nc4cc(F)ccc43)CC2)cc1 15007416 CLPIKZJPINLDFJ-UHFFFAOYSA-N 489.547 5.346 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C2CCCCC2)cc1OC 36372978 ANLXHXSYRAMLSX-HYBUGGRVSA-N 471.395 5.916 0 50 JKAA CC(C)(C)[S@@](=O)N[C@H]1CCCC[C@@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 66054694 WMIJNZVQFOPOBW-JUJKSPDXSA-N 473.483 5.209 0 50 JKAA in-vitro CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC(F)(F)F)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230037942 CPVCJMVMLUVMEX-YTFSRNRJSA-N 498.457 5.035 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(F)cc2)cc1OC 239309618 HTFPJNXJPYOBMF-RDPSFJRHSA-N 473.331 6.392 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Br)cc4)Oc4ccccc4[C@@H]3C2)cc1OC 239433575 YAKKYWRBDHAIRM-CPJSRVTESA-N 493.357 5.219 0 50 JKAA CCc1ccc(C2=NN3[C@H](c4ccc(OC)cc4OC)Oc4ccc(Br)cc4[C@H]3C2)cc1 251982818 GGLLLFWOZVPRSM-BVAGGSTKSA-N 493.401 6.271 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)Nc2ccc(C(=O)OC)cc2)cc1F 1775965131 FRLNLTZUAQHWPS-DHIUTWEWSA-N 499.542 5.606 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)NCCc2ccccc2)cc1 1775975334 HLPJQEAUUHWAOR-VMPREFPWSA-N 493.651 6.427 0 50 JKAA Fc1ccc(N2CCN(c3nc(-c4ccccn4)nc4sc(-c5ccccc5)cc34)CC2)cc1 1857799324 WNIQZLDXMQCXDK-UHFFFAOYSA-N 467.573 5.886 0 50 JKAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N[C@H](c1ccc(C(F)(F)F)cc1)C(C)C 1875329567 CZIPCRAKQWOCKP-FQEVSTJZSA-N 482.955 6.830 0 50 JKAA CC(C)c1ncc(OCc2ccccc2)c(C(=O)NCc2cc(F)c(C(F)(F)F)cc2F)n1 1875329969 MOSMFHKDXOLQAR-UHFFFAOYSA-N 465.422 5.406 0 50 JKAA C[C@@H]1C[C@H](CC(=O)N[C@@H]2CN(c3nc4cccc(F)c4s3)[C@H]3CCCC[C@H]23)CC(C)(C)C1 1875336701 LIFLSONRAHEPCL-CAYXOIJASA-N 457.659 6.152 0 50 JKAA CCCCC[C@@H](CC)C(=O)N1CC[C@@]2(CCCN(c3ccc4c(n3)CC(C)(C)CC4=O)C2)C1 1875338281 RHZJOHIQZKKMNO-LYZGTLIUSA-N 453.671 5.662 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc(OC)c2OC)sc2c1CC[C@H](c1ccccc1)C2 673437 ZUKFPHQXSZJZFJ-KRWDZBQOSA-N 465.571 5.467 0 50 JKAA Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1C 1154401 ICLKZAYTJUTWBT-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc(OCC)c1OCC 1172241 QRKPCTNWGMFYSQ-UHFFFAOYSA-N 456.486 5.028 0 50 JKAA C[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 1771271 WCCPWIIVOLECPJ-MRXNPFEDSA-N 477.900 5.334 0 50 JKAA aggregator Brc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1 1902382 KKJRJYZZFYNDFK-UHFFFAOYSA-N 467.326 6.634 0 50 JKAA C[C@@H](NC(=O)c1ccc(COc2ccc(Br)cc2)cc1)c1ccc(C(C)(C)C)cc1 2760551 JYRYXIWAUCLPCY-GOSISDBHSA-N 466.419 6.817 0 50 JKAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 2761077 ORMXKXIFZDWZKB-VWLOTQADSA-N 496.463 7.327 0 50 JKAA Cc1cccc(-c2cc(C(=O)Nc3nc(-c4ccc(C)c(C)c4)c(C)s3)c3ccccc3n2)c1 2785353 FYPYOTYZGKWQRY-UHFFFAOYSA-N 463.606 7.511 0 50 JKAA CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1 2825599 GEUMYPQYSQIDJN-QGZVFWFLSA-N 475.639 6.576 0 50 JKAA CCCCc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 2886286 CZTNXMUAFWIKNA-UHFFFAOYSA-N 452.576 5.115 0 50 JKAA Cc1cccc(NC(=S)N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 3051762 ASFPDMOPUIGNKP-HNNXBMFYSA-N 495.657 5.170 0 50 JKAA CCCOC(=O)c1c(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)sc2c1CC[C@@H](c1ccccc1)C2 8454243 USNGRHCTNMXYBY-YMPZKCBVSA-N 459.611 6.330 0 50 JKAA COC(=O)c1ccccc1NC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1Cl 8590972 RXDYJLBJZAATBY-UHFFFAOYSA-N 493.972 5.858 0 50 JKAA CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3nc2s1 8592900 HTTXJMJWIJYUAP-MRXNPFEDSA-N 469.570 5.101 0 50 JKAA aggregator COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc54)sc3c2)cc1 8673720 FQWCWLRWSGUCMD-UHFFFAOYSA-N 475.595 5.239 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(C)cc2)cc1OC 12321033 APCLAOYBMPAYNH-SQJMNOBHSA-N 469.368 6.561 0 50 JKAA C[C@H](O)c1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)c1 12383749 VBVSMZMCPRYGGR-WILYLXEWSA-N 464.875 5.502 0 50 JKAA CCOc1ccc(CCNC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)ccc2OC)cc1OCC 12412187 JMRGHRIKCIVNSE-UHFFFAOYSA-N 477.645 5.933 0 50 JKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)Nc1ccccc1Br 13746003 CSERWNRFBSRVFI-UHFFFAOYSA-N 453.159 5.979 0 50 JKAA CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccc(-c3cccc(Cl)c3)o1)CC2 14741738 VILDRPYFPHPYFF-UHFFFAOYSA-N 477.992 5.071 0 50 JKAA CC(C)n1cc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)c(C(=O)NC(C)(C)C)c1 15002827 BAAJBBQLWXFYLB-QHCPKHFHSA-N 480.008 5.130 0 50 JKAA COc1ccc(C(=O)Nc2ccc(N3CCC(N[C@@H](c4ccco4)C(F)(F)F)CC3)cc2)cc1 15069835 QNIFUNPDDDDPEG-QHCPKHFHSA-N 473.495 5.403 0 50 JKAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)[C@@H]1CC(c2ccccc2Cl)=NO1 16425259 MJKJHOZWTNAAJP-FQEVSTJZSA-N 477.779 5.640 0 50 JKAA COc1ccc(/C=C2\C(=O)N=C(SCC(=O)c3ccc(OC)cc3)N2c2ccccc2)cc1 19879010 DLHRAKMAKIARMX-XQNSMLJCSA-N 458.539 5.064 0 50 JKAA CC[C@H](C)n1cc(C(=O)NCC2(c3ccccc3)CCCCC2)c(=O)c(C(=O)N2CCCCCC2)c1 20996706 RYBJAIVWCNWSMV-QHCPKHFHSA-N 491.676 5.467 0 50 JKAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccco3)C(=O)CCc3ccc(C)cc3)cc12 20999151 QEEWIKGAADFPII-UHFFFAOYSA-N 487.600 5.381 0 50 JKAA c1ccc2sc(C3CCC(CCCC4CCC(c5nc6ccccc6s5)CC4)CC3)nc2c1 25693986 SKBYCJGZMXXCIY-UHFFFAOYSA-N 474.739 9.324 0 50 JKAA CC(C)c1cc(C(C)C)c(CNc2ccccc2N=[S@@](C)(=O)c2ccccc2)c(C(C)C)c1 100080982 RWBXYWODTYKLEN-XIFFEERXSA-N 462.703 8.457 0 50 JKAA CC(=O)c1cccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3=C(c2ccccc2)c2ccccc2)c1 169296143 DUMKXWXOBPSKLC-ACWWYGLDSA-N 463.533 5.463 0 50 JKAA C[C@@H]1CCCCN1c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1N1CCCC[C@H]1C 248111139 QYPJODUAIRUTBD-DNQXCXABSA-N 490.692 6.582 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 252253064 MAIPVWNOTBXWHV-RFPDGIDWSA-N 474.601 5.170 0 50 JKAA COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)[C@]3(C)CC3(Cl)Cl)c1)O[C@@H]1CCCC[C@@H]21 252430967 WGDMZWOWVWTFKZ-NDOYXKHWSA-N 490.427 6.372 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc(C(C)(C)C)cc3)cc(O)c2C(=O)O1 254824883 SDKNNOGZPNWINU-FQEVSTJZSA-N 464.602 6.751 0 50 JKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3coc4ccc(Cl)cc4c3=O)C2=C1O 409414370 UNOCCRFOGCMVKB-HSZRJFAPSA-N 487.943 5.832 0 50 JKAA CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@@]3(C)[C@H]2[C@@H](O)C[C@H]2[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]23C)O1 1772820121 MOCDJPYINJXPKU-MACIJIOZSA-N 474.726 5.920 0 50 JKAA CC(C)CC[C@@H]1C[C@@H]1C(=O)Nc1ccccc1-c1ccccc1NC(=O)[C@H]1C[C@H]1CCC(C)C 1848443932 VXOAGWDSHHSSNO-PWGHIRGTSA-N 460.662 7.375 0 50 JKAA O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)[C@H]1C[C@@H]1c1ccc(Cl)cc1 1857798785 AUJMQKRUYYDZOL-UXHICEINSA-N 450.325 6.453 0 50 JKAA O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1)c1cc2cc(F)ccc2cn1 1875337068 RGTUWVXLIHMYKW-UHFFFAOYSA-N 459.908 5.759 0 50 JKAA CCOC(=O)c1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(OC)cc1 644200 LHUMBDXMSPWTRT-UHFFFAOYSA-N 452.894 5.030 0 50 JKAA Cc1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c(Br)c1 710263 VNNDEKSECSITJG-HNNXBMFYSA-N 459.287 5.218 0 50 JKAA COc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nc3sc4c(c3c2=O)CCCC4)cc1 1049829 CNEFBPCJEONNJT-UHFFFAOYSA-N 474.611 5.503 0 50 JKAA O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2Cl)oc1NCc1ccc2c(c1)OCO2 1052951 JISHMYIUJVLNKZ-UHFFFAOYSA-N 486.908 5.308 0 50 JKAA CCOC(=O)c1ccc(NC(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Cl)cc1 1117887 OWIYMFMMOOWCBK-UHFFFAOYSA-N 467.740 5.712 0 50 JKAA Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1 1185502 DVWZYKZTVKWTAO-UHFFFAOYSA-N 491.016 5.682 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2c1CC[C@H](C)C2 1778339 PYVYOIYMFCIMRR-HNNXBMFYSA-N 475.607 5.498 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2ccc(Cl)cc2)cc1 1834394 UXUMTYIFHPKGHT-UHFFFAOYSA-N 477.033 6.750 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1 1842390 GPWQUMTUIMWXEG-UHFFFAOYSA-N 464.930 5.249 0 50 JKAA COc1ccc(OC)c(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)c1 2177752 ZVDHCHWKZYWHSZ-UHFFFAOYSA-N 461.521 6.233 0 50 JKAA aggregator CC[C@@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 2334451 VIEOWXCYIFEXTC-GFCCVEGCSA-N 451.379 6.581 0 50 JKAA CCc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(C)c(C)c1 2836184 BRAHGQIBBXCFCG-UHFFFAOYSA-N 477.655 5.974 0 50 JKAA O=C(NC(=S)Nc1c(F)cc(F)cc1Br)C(c1ccccc1)c1ccccc1 2838588 WQCUSVKBGIJTMO-UHFFFAOYSA-N 461.331 5.372 0 50 JKAA Cc1cccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)o2)c1C 2861665 OKFATTRYTCHQFY-UHFFFAOYSA-N 466.588 5.428 0 50 JKAA Cc1ccc(NC(=O)c2ccccc2OCC(=O)Nc2ccccc2C(F)(F)F)cc1Cl 2863170 VHABLFTUHMXHML-UHFFFAOYSA-N 462.855 5.937 0 50 JKAA COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccccc1C 2883580 QOWHCWMNIHVTFJ-UHFFFAOYSA-N 457.313 5.593 0 50 JKAA aggregator CCOc1ccc([C@@H]2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccc(C)cc2)cc1OC 8583311 GBGDWVXGLJAXRJ-HHHXNRCGSA-N 464.606 5.037 0 50 JKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Br)cc2)cc1 9035541 JCFYJVDTIWYNAV-RBBKRZOGSA-N 474.185 6.998 0 50 JKAA O=C(NCc1ccccc1C(F)(F)F)[C@@H]1CC12CCN(Cc1c[nH]nc1-c1ccc(F)cc1)CC2 11841862 NMLKHYRATKCYRU-QFIPXVFZSA-N 486.513 5.153 0 50 JKAA Cc1ccc(C(=O)N(Cc2ccc(OCc3ccc4c(c3)OCO4)cc2)C[C@H]2CCCO2)cc1 12038402 KYZJWMGENPBCLW-RUZDIDTESA-N 459.542 5.124 0 50 JKAA CCOC(=O)[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N(Cc1ccccn1)Cc1ccccn1 13859118 BWRWTPUFLBTKFK-AREMUKBSSA-N 489.660 6.084 0 50 JKAA CC(C)n1c(SCc2cccc(Br)c2)nnc1-c1csc2c1CC[C@H](C)C2 14057619 BGIUFHWBTODTMR-AWEZNQCLSA-N 462.482 6.767 0 50 JKAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(NCc3ccccc3F)cnc2n1CCC(C)C 14536665 UIGAGLZWOXOCBS-UHFFFAOYSA-N 478.524 5.466 0 50 JKAA COCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)CC1CCCC1 15001007 QQYNOVCIQONOBM-UHFFFAOYSA-N 480.992 5.839 0 50 JKAA Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)N[C@H](C)c1cnn(C)c1C 16392085 IIMKEMIRAHNAGD-CQSZACIVSA-N 453.373 6.050 0 50 JKAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O 20168151 PJCJKCAHPFHKGV-YEYPGUGLSA-N 455.576 5.284 0 50 JKAA O=C1CCCCCN1C(=O)Nc1ccc(Cc2ccc(NC(=O)N3CCCCCC3=O)cc2)cc1 31351541 CFDIRYSIEKJPRZ-UHFFFAOYSA-N 476.577 5.146 0 50 JKAA COc1cccc([C@H]2CC(c3ccccc3)=NN2c2nc(-c3ccccc3)c3ccccc3n2)c1 225518351 IDFVILDWRANSJU-MUUNZHRXSA-N 456.549 6.661 0 50 JKAA CC(C)[C@@H](NC(=O)c1cc(-c2ccc(Br)cc2)on1)c1nc(-c2ccccc2)no1 252494172 NMVBTFBMMMWQAA-LJQANCHMSA-N 467.323 5.281 0 50 JKAA CN1[C@@H]2c3ccccc3[C@@H]1[C@@H]1[C@@H]3O[C@H](c4cc5c(cc43)[C@@H]3O[C@@H]5[C@H]4[C@@H]3[C@@H]3c5ccccc5[C@@H]4N3C)[C@H]21 254443522 PYSUFBAWMWFLQU-SNWRJPQASA-N 472.588 5.886 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2C=C[C@@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1 257348087 BGCCNRJWJYMBBE-MIAUYXBHSA-N 456.667 6.141 0 50 JKAA CCC(=O)N1N=C(c2cc(OC)ccc2OC)C[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 328600718 ZFJBSSDFSYEKJB-QHCPKHFHSA-N 486.597 5.706 0 50 JKAA CCc1cc(=O)oc2cc(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)c(Cl)cc12 1772492548 AOZYLGBIUQFOGK-QGZVFWFLSA-N 451.947 5.244 0 50 JKAA CNCCc1cc(OC)c(OC)cc1Cc1nc2ccccc2nc1-c1ccc(Br)cc1 1857526954 VVYLWPUEDUIPAP-UHFFFAOYSA-N 492.417 5.429 0 50 JKAA Cc1ccc(-c2nc([C@@H]3C[C@@H]3c3ccccc3)sc2NC(=O)c2ccc(Br)cc2)cc1 1857799103 NWVARULZHLDLNH-FGZHOGPDSA-N 489.438 7.404 0 50 JKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnc(-c2ccccc2)nc1 2325825619 XDVKRIWATBBZDL-DEOSSOPVSA-N 476.363 5.905 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1OC 881546 VEDVBWAAYJLTDF-UHFFFAOYSA-N 481.961 5.601 0 50 JKAA CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1 1058098 BZBMKTWGVXHVLP-UHFFFAOYSA-N 474.586 5.709 0 50 JKAA COc1c(C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc2ccccc2c1Br 1065909 FRDCQQRIYOBTCZ-UHFFFAOYSA-N 470.348 5.431 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)Nc3sc(C(C)C)cc3C(N)=O)cc(-c3ccncc3)nc12 1073717 ZAYBSNCWBMEZSL-UHFFFAOYSA-N 464.978 5.795 0 50 JKAA Clc1cccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1 1762895 QHASEQBMOZDDSJ-UHFFFAOYSA-N 457.784 6.038 0 50 JKAA Cc1sc2nc(SCC(=O)Nc3c(Cl)cccc3Cl)n(-c3ccccc3)c(=O)c2c1C 1896091 HKJJHFLIHRCLPX-UHFFFAOYSA-N 490.437 6.102 0 50 JKAA COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccccc1-c1ccccc1 2468998 ZLJWGBNVYGHHBL-UHFFFAOYSA-N 491.374 7.174 0 50 JKAA O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 2795211 GFWSSDWOYPIPNR-WMZOPIPTSA-N 463.847 5.201 0 50 JKAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=S)Nc1ccccc1C(F)(F)F 2851618 USKGEAWRDVGIPY-UHFFFAOYSA-N 496.558 7.168 0 50 JKAA CCCCc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 2851701 RWDWLFLEFDVBJS-UHFFFAOYSA-N 456.995 5.517 0 50 JKAA CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1C 2983385 QLTMVYKELJXOQT-UHFFFAOYSA-N 486.618 6.517 0 50 JKAA COCc1cc(C)nc2sc(C3=Nc4ccccc4C(c4ccccc4)(c4ccccc4)O3)c(N)c12 5941625 YJJKOZUEKIKMBD-UHFFFAOYSA-N 491.616 6.734 0 50 JKAA Cc1cc(C)n(-c2cccc(C(=O)N(Cc3cccc(OC[C@@H]4CCCCO4)c3)C3CC3)c2)n1 11881615 JMEJSNDGNIGXAB-MHZLTWQESA-N 459.590 5.242 0 50 JKAA Cc1cc(C(=O)Nc2cnn(Cc3cccc4ccccc34)c2)c2c(C)nn(-c3ccccc3)c2n1 13960993 JNOPSXCWRPPKRH-UHFFFAOYSA-N 472.552 5.688 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccccc3C)cnc2n1CC(C)C 14542010 PSRRAAHNLPOPOM-UHFFFAOYSA-N 484.600 5.581 0 50 JKAA Cc1ccccc1Cc1cc2c(n(CC3CC3)c1=O)CCN(Cc1c(C)nn(C(C)C)c1C)C2 14732409 YPQNJWAEACYQCE-UHFFFAOYSA-N 458.650 5.110 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)cc1OC 19912478 SPGJNNZCDMVHTI-WMZHIEFXSA-N 466.335 5.104 0 50 JKAA CCCC[C@H](CC)COC(=O)c1sc2c(Br)sc(Br)c2c1F 95830630 SOEJTOAKIMQIGL-QMMMGPOBSA-N 472.239 7.000 0 50 JKAA in-vitro CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1 245238561 UOMVYJAYYHWFEK-BUFOOBCNSA-N 466.581 6.412 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(OC)c(OC)cc2OC)cc1Cl 248379825 OBTAUIXREBEHBA-IDISGSTGSA-N 494.975 6.007 0 50 JKAA CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2NC(=O)N1c1ccccc1 248380878 RMMXHCIBQUNLDJ-NYULUDCUSA-N 471.557 5.337 0 50 JKAA COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253410225 MZYXQJOYFITOPV-DEOSSOPVSA-N 488.584 5.069 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(OC(C)=O)C1 257356423 HWGLLOQQLAABPK-UCUUTENPSA-N 496.732 7.587 0 50 JKAA Cc1nc(-c2ccc(F)cc2)sc1C(=O)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775968500 MCTXZOLWJYTJHA-QFIPXVFZSA-N 485.584 5.427 0 50 JKAA C[C@H](Oc1ccc(Br)cc1F)C(=O)Nc1c(C(=O)Nc2ccccc2)oc2ccccc12 1775976323 LJBQJQWMAODQJP-AWEZNQCLSA-N 497.320 5.993 0 50 JKAA CC(C)(C)C1CCC(=CC(=O)NCC[C@@H]2CCCN(C(=O)C3CCC4(CC3)CC4)CC2)CC1 1875338231 QFFVQXAZIVYOBW-XADRRFQNSA-N 456.715 6.255 0 50 JKAA CC(C)C(=O)Nc1ccc(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1 2084329451 GNSGEXLQOHWLLJ-UHFFFAOYSA-N 457.482 5.022 0 50 JKAA O=C(Nc1c(C(=O)C2CC2)oc2ccc(Br)cc12)c1ccc(C(F)(F)F)cc1 718570 YPJUYTOFPZOORK-UHFFFAOYSA-N 452.226 6.059 0 50 JKAA O=C(NCc1ccccc1)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 867036 JJHPSTVVFGLXMB-HZPDHXFCSA-N 469.294 5.780 0 50 JKAA COc1ccc(Oc2c(C(F)(F)F)oc3cc(O[C@@H](C)C(=O)OC(C)C)ccc3c2=O)cc1 942577 JTMHZJUFYGVHTL-ZDUSSCGKSA-N 466.408 5.332 0 50 JKAA CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1ccccc1 1024699 BWQDQUNPPOVYQA-UHFFFAOYSA-N 493.006 5.194 0 50 JKAA Cc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 1127881 CJUSTXVCPBRAHS-QFIPXVFZSA-N 465.912 5.154 0 50 JKAA Cc1ccc(-n2c(SCc3ccccc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 1773706 ZZXOQVCEGMRCMR-UHFFFAOYSA-N 478.661 7.258 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 1845145 UVCYHYLZMVLMRV-UHFFFAOYSA-N 479.602 5.504 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1Cl 2228195 CRQVVDBLJIHDTR-UHFFFAOYSA-N 490.343 6.076 0 50 JKAA COC(=O)c1c(NC(=S)Nc2cc3oc4ccccc4c3cc2OC)sc2c1CCC2 2858225 UDSBTPHMLGYNMM-UHFFFAOYSA-N 452.557 5.740 0 50 JKAA O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccc2)CC1 2861619 RMYQRWHQORIKOK-UHFFFAOYSA-N 450.498 5.112 0 50 JKAA CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 2862158 NGNRAOCWWOASIX-QHCPKHFHSA-N 480.347 6.244 0 50 JKAA O=C(Nc1ccc(Sc2nnnn2-c2ccccc2)c(Cl)c1)c1cc(F)c(F)cc1Cl 2874612 ZNOVBLIUFLZMHS-UHFFFAOYSA-N 478.311 5.651 0 50 JKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1Br 2979080 QYNQBFVNKKIGMN-UHFFFAOYSA-N 482.428 6.161 0 50 JKAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 3091861 WLYCWQTXRILDBG-AWEZNQCLSA-N 479.688 6.063 0 50 JKAA Cc1cccc(/N=c2\scc(-c3ccc(Br)cc3)n2CCCN2CCOCC2)c1C 8751881 DXJVOVIJORUSJQ-LCUIJRPUSA-N 486.479 5.551 0 50 JKAA O=c1c2ccccc2nc(/C=C/c2cccc3ccccc23)n1-c1ccc(Br)cc1 8927087 VBXAPGUQJMOMLZ-SFQUDFHCSA-N 453.339 6.472 0 50 JKAA CCCc1cc(CN(C)C(=O)c2cc(NC(=O)c3ccccc3)cc3ncn(C4CCCC4)c23)n[nH]1 12150830 HAHKIMDVOBEVID-UHFFFAOYSA-N 484.604 5.352 0 50 JKAA CC1(C)C[C@H](C(=O)N2CCOc3c(O)cc(-c4ccc5sc6ccccc6c5c4)cc3C2)CCO1 12452449 UBPCUJNORKSCTC-LJQANCHMSA-N 487.621 6.353 0 50 JKAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCC3CCCCC3)cnc2n1CCc1ccccn1 14744411 IJBCBWBLMCBBMU-UHFFFAOYSA-N 489.620 5.191 0 50 JKAA CCC(CC)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 14753602 LCNVLBQHLQPMRZ-FQEVSTJZSA-N 492.620 5.031 0 50 JKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(-c2cccnc2)nc2c(Cl)cccc12 20493856 YDXQJYQQTNGBOZ-UHFFFAOYSA-N 450.929 6.188 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC[C@H]4c4cccc(F)c4)c3n2)cc1 21150794 MRTDSJSSXZDQQW-NRFANRHFSA-N 450.464 5.759 0 50 JKAA Clc1cccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 25577305 KOXJHZCPLWEQEX-AHWVRZQESA-N 479.794 8.042 0 50 JKAA CCN(CC)CC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2Cl)c2ccccc21 71767319 QXTFHLVMILNEKY-NDEPHWFRSA-N 462.037 5.752 0 50 JKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC(=O)CSCc3ccccc3)CC[C@@H]12 118926304 HXLUCEVTSDTSOS-IOYLNEAKSA-N 455.708 5.808 0 50 JKAA c1ccc([C@H]2COC(c3ccccc3Nc3ccccc3C3=N[C@@H](c4ccccc4)CO3)=N2)cc1 136409168 XNJWYGLETUBABU-VSGBNLITSA-N 459.549 6.466 0 50 JKAA O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253403042 GWSKIJJDNWRUHG-GOSISDBHSA-N 472.880 5.688 0 50 JKAA biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C=CC4=C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C 256760896 KJRLFFDMSLSIGS-XGANHDBDSA-N 488.756 9.029 0 50 JKAA COc1ccc(CN(C2CCCC2)S(=O)(=O)c2cccc3cccnc23)cc1OC(C)C 299772284 VCSMPXYTMZIRTD-UHFFFAOYSA-N 454.592 5.164 0 50 JKAA O=C(c1c[nH]c2ccccc12)[C@H](c1ccccc1)N1CCCN(C(=O)c2cccc(F)c2)CC1 495369700 VQWKXECOUYFJMS-SANMLTNESA-N 455.533 5.079 0 50 JKAA CSc1ccc(-c2nc3cnccn3c2Nc2cccc(C(=O)NCc3ccccc3)c2)cc1 824935501 GLFNHPYEAKHXEF-UHFFFAOYSA-N 465.582 5.792 0 50 JKAA CCO[C@H](c1nc(-c2ccc(N(C)C)c(Cl)c2)nn1-c1ccc(OC)c(OC)c1)C1CC1 2325839827 GMFTVEIYHSFZPO-QFIPXVFZSA-N 456.974 5.159 0 50 JKAA O=C(N[C@@H](CNC(=O)c1ncc(Cl)cc1Cl)C1CCCC1)c1ccc(CC2CC2)s1 2325853323 LNOSIRSTQAZKRC-SFHVURJKSA-N 466.434 5.121 0 50 JKAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1C 950163 MFDXKWQZOYSRTF-UHFFFAOYSA-N 455.323 5.043 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2cccc(Cl)c2Cl)cc1 1074636 FERQVZOTAAKBCO-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA C[C@@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)Nc1ccccc1C(F)(F)F 1789810 SMJMMPTWBRCSHX-CYBMUJFWSA-N 459.518 6.496 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)sc(C)c1C 2082054 XRJOEVMCMCHGCW-UHFFFAOYSA-N 471.003 6.724 0 50 JKAA Cc1c(CC(Cl)(Cl)Cl)c2c(n1-c1ccc(OC(F)(F)F)cc1)CC(C)(C)CC2=O 2191873 QLIYELUNTCONLN-UHFFFAOYSA-N 468.730 6.752 0 50 JKAA Cc1cccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)c1C 2317915 MEYREWXLNRSIAI-UHFFFAOYSA-N 466.762 7.154 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)c3n2)cc1 2770063 PNBINCLOBWUVLS-UHFFFAOYSA-N 495.961 5.567 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)c(Cl)c1 2879814 CQTUZJNODNGMFI-UHFFFAOYSA-N 452.004 6.360 0 50 JKAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1 2882137 STVOLILUKOXITR-LJQANCHMSA-N 454.617 5.081 0 50 JKAA CCCC12CCC(OC(=O)C3CC4(C3)CC(C(=O)OC35CCC(CCC)(CC3)CC5)C4)(CC1)CC2 2898712 HCCDBMUMTCNIJY-UHFFFAOYSA-N 484.721 7.665 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)c(OC)c1 2977175 VBPACFXXFWJDKA-XMMPIXPASA-N 472.570 5.660 0 50 JKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4cccc(Cl)c4)c3)oc2c1 2982066 BCXQVCAIUWDRDA-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA Cc1ccc(N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c(C)c1 3122770 OKPPVDMYNLMNIJ-INIZCTEOSA-N 450.591 5.604 0 50 JKAA CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1 8610121 RAXQBKUHXQDHQR-UHFFFAOYSA-N 480.634 5.504 0 50 JKAA CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1 9015827 XOLLJMCPLGJRDA-OAHLLOKOSA-N 460.559 5.502 0 50 JKAA Cc1[nH]c2ccc(C(=O)N3CCC([C@@H](Cc4ccc(F)cc4F)N(C)C(=O)C4CC4)CC3)cc2c1C 12040278 FZHITKJRLOKRBI-HHHXNRCGSA-N 493.598 5.395 0 50 JKAA CCOC(=O)N1CCC(N2CCC[C@@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)CC1 12149380 AQSJQIIBBLREIJ-OAQYLSRUSA-N 489.595 5.145 0 50 JKAA O=C(Nc1cccc(N2CCC(NCCc3nc(-c4ccccc4)cs3)CC2)c1)c1cccnc1 12246851 BSSZAZBJIZWUBW-UHFFFAOYSA-N 483.641 5.259 0 50 JKAA CCCc1nc(Sc2nc3ccccc3s2)c2sc(=S)n(-c3ccccc3)c2n1 12411468 WARXQVSKQWQUQI-UHFFFAOYSA-N 452.655 6.925 0 50 JKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 13954764 ZUYYGUXYBUBNSC-UHFFFAOYSA-N 474.413 5.199 0 50 JKAA CCOc1ccccc1CN1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 14957531 WLHWVCFXNAWMDG-GDLZYMKVSA-N 483.656 5.608 0 50 JKAA COc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)c1cccc(N3CCNC3=O)c1)C2 14967794 JERFERPTAIRHTD-UHFFFAOYSA-N 499.592 5.141 0 50 JKAA CN(Cc1cscn1)C(=O)c1cc2cc(C3(O)CCN(C/C=C/c4ccccc4)CC3)ccc2o1 14989839 TYMGYIOTJQGSDE-VMPITWQZSA-N 487.625 5.158 0 50 JKAA O=C(c1ccc2ccccc2n1)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 14992062 XTFBXGPPYCWJFR-DEOSSOPVSA-N 472.610 5.739 0 50 JKAA Cc1ccc2occ(CN3CCC[C@H](c4nc(-c5ccncc5)ncc4-c4ccccc4)C3)c(=O)c2c1 20600240 NWKWICXWHUNHSK-DEOSSOPVSA-N 488.591 6.000 0 50 JKAA O=C(NCc1nccs1)c1ccc(-c2cccc3c2sc2ccccc23)nc1N1CCOCC1 20906524 KFUZBSBYDOQJFU-UHFFFAOYSA-N 486.622 5.340 0 50 JKAA CC(C)(O)c1ccccc1CC[C@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 21297983 ZSHIDKYITZZTLA-FCPABOFRSA-N 458.001 6.952 0 50 JKAA in-vitro COC(=O)c1sc2nc(CN(C)Cc3ccccc3)ccc2c1NC(=O)c1cccc(C)c1 55089243 XHDMBZMOYCJISP-UHFFFAOYSA-N 459.571 5.276 0 50 JKAA S=C(NCc1ccccc1)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccc(Br)cc1 225782496 QYVUKJPYPUIXSF-JOCHJYFZSA-N 484.850 6.328 0 50 JKAA Cc1ccc(-c2ccc(OC(=O)c3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)c(C)c2)cc1 239174031 PDXRVMBIJVEXJQ-DSJQIVRYSA-N 489.571 5.747 0 50 JKAA C[C@H](NC(=O)CC12C[C@@H]3C[C@H](C1)CC(CC(=O)N[C@H](C)c1ccccc1)(C3)C2)c1ccccc1 239425845 VJBFWVLGUJIETD-ZWNDWCQJSA-N 458.646 6.108 0 50 JKAA Cc1cc(C)cc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccccc2)c1 1875362675 OPTKYUYFYWCWIH-MUUNZHRXSA-N 454.614 6.136 0 50 JKAA Cc1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccccc2OC(C)C)n(CC(F)(F)F)n1 2325829312 FZZVINAZIBHPQN-NRFANRHFSA-N 465.903 5.714 0 50 JKAA Cc1cccc(Oc2ccc(S(=O)(=O)NCC3(c4ccc5c(c4)OCCO5)CCCC3)cc2)c1 2325853514 RUMLKKOQTNKNBC-UHFFFAOYSA-N 479.598 5.349 0 50 JKAA CCc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)cc1 659254 UIWSAIGJANIFQY-PKOBYXMFSA-N 493.327 6.121 0 50 JKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 856090 JSJCKXKXBWFDRU-UHFFFAOYSA-N 467.850 5.424 0 50 JKAA O=C(NCCc1ccccc1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865836 ZDOSRTHLIRPRBD-DZGCQCFKSA-N 499.356 5.340 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc2c(c1)OCCO2 1057672 OUJKFEQPZCPPFT-UHFFFAOYSA-N 492.940 5.011 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(F)cc2)cc1 1111003 MWTIDSNAAATKRR-UHFFFAOYSA-N 496.482 5.077 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)c2ccccc2Br)s1 1149647 WTCCQQWPYMCZSV-UHFFFAOYSA-N 497.827 5.246 0 50 JKAA O=C(NC(=S)N(c1ccccc1)c1ccccc1)c1ccccc1I 1174229 LNIDOQUIMQUUEJ-UHFFFAOYSA-N 458.324 5.144 0 50 JKAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)s2)cc1 1301698 OFPMDSIQVRTEKQ-UHFFFAOYSA-N 452.026 5.532 0 50 JKAA COc1c(C)cc(Br)cc1C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C 1429176 VHTSQJKGRJQASM-UHFFFAOYSA-N 452.308 5.530 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)c2c1 2079520 JOOVXXBFOLVQRQ-UHFFFAOYSA-N 478.375 7.174 0 50 JKAA Oc1ccc(Cl)c([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)c1 2094407 GDLSPAFAAZZZTH-NRFANRHFSA-N 466.925 5.832 0 50 JKAA Cc1cccc(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3 2258740 ZSWJSSZGDLGMON-UHFFFAOYSA-N 496.057 5.937 0 50 JKAA O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1cc(Cl)ccc1Oc1ccccc1 2544892 UGALOVLFNSNNSA-UHFFFAOYSA-N 474.731 5.788 0 50 JKAA COC(=O)c1c(N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)sc2c1CCCC2 2678281 RDGWXUIOSBJVDR-LJQANCHMSA-N 475.825 5.260 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3ccccc3)c3ccccc3n2)c1 2777350 JMEVICLBJLVURD-UHFFFAOYSA-N 455.583 6.063 0 50 JKAA CC[C@H](C)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(CC(C)C)cc3)nc3ccccc23)cc1 2777486 UBAJKIVURYXRQU-XZOQPEGZSA-N 464.653 8.105 0 50 JKAA CCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc12 2811264 MSDIEIASMOZNKI-UHFFFAOYSA-N 483.973 5.845 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)OC)cc1)Nc1ccc(Br)cc1-2 2823567 GFVQVOSZYHXLLV-SFHVURJKSA-N 487.379 5.093 0 50 JKAA Cc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccc(C(C)C)cc4)c(C)oc3c2)c(C)c1 2825566 MEBGQFOTXNNLKW-UHFFFAOYSA-N 455.554 6.526 0 50 JKAA CC(C)(C)CC(C)(C)NC(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 2834520 LRJWTYGRTMMSTR-UHFFFAOYSA-N 452.602 7.300 0 50 JKAA CCOc1ccc(NC(=O)CCSc2nnc(-c3ccc(Cl)cc3Cl)n2CC)cc1 2887565 UCQMSVABUFXYMP-UHFFFAOYSA-N 465.406 5.791 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(C)c1)Nc1ccc(Br)cc1-2 2977074 OCYRTAIWOZJISB-HXUWFJFHSA-N 487.423 6.013 0 50 JKAA O=C(N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1cccc(Cl)c1 3014978 BEQJIQJDFSXLHC-CQSZACIVSA-N 480.528 6.550 0 50 JKAA COc1ccc2nc(C)cc(Nc3ccc(Oc4ccc(Cl)c5ccccc45)c(Cl)c3)c2c1 8453674 MKPVHTVXISJQPO-UHFFFAOYSA-N 475.375 8.548 0 50 JKAA CCCCCOc1c(Cl)cc(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 8869660 KHTSTYZXSDKHFS-MRXNPFEDSA-N 490.474 5.453 0 50 JKAA C[C@]12C(=O)N(c3ccc(OC(=O)Cc4ccccc4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 9203344 QAUVECHMWMIIJU-MTKNZQBHSA-N 499.566 5.621 0 50 JKAA C[C@@H](c1cccs1)N1C(=O)c2cccc(N3CCC(C(=O)N4CCCCCCC4)CC3)c2C1=O 11912592 GFVOQBFKDGUAQT-IBGZPJMESA-N 479.646 5.114 0 50 JKAA COc1cc(CN(Cc2ccccn2)S(=O)(=O)c2ccccc2)ccc1OCCc1cccs1 12242786 BXSVJFSKTWENKD-UHFFFAOYSA-N 494.638 5.164 0 50 JKAA O=C(c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1)N1CCc2ccccc2C1 12471075 QHCSTIQCYBOUSC-UHFFFAOYSA-N 484.571 5.254 0 50 JKAA CCn1ncc(-c2ccnc3c(C(=O)Nc4nc(C56CC7CC(CC(C7)C5)C6)cs4)cnn23)c1C 13644760 MMTHMWHXGANQBS-UHFFFAOYSA-N 487.633 5.098 0 50 JKAA O=c1c2c3c(sc2ncn1Cc1cnc2ccccc2c1)C[C@@H](NCCC1=CCCCC1)CC3 14888908 BGDIQVPUORGPJD-QFIPXVFZSA-N 470.642 5.392 0 50 JKAA COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1OC 14986852 RNZFVXWKUQLOJM-SANMLTNESA-N 494.607 5.340 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 16319846 JCLPPPSYUQQIJU-UHFFFAOYSA-N 478.658 5.566 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCc1c(F)cccc1F)CC3 19839526 QEOVDUPULCTXBV-SFHVURJKSA-N 465.569 5.016 0 50 JKAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NCc1ccc(F)cc1F)CC3 19884889 UQNLNUIETVANPZ-HXUWFJFHSA-N 465.569 5.016 0 50 JKAA CCc1ccc(-c2cc(C(=O)N(C)Cc3cnn(CC)c3C)c3cc(Cl)ccc3n2)s1 20212957 OSBLQQZULFKWJF-UHFFFAOYSA-N 453.011 5.976 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc(C)c1C 20352751 GTBNXIXNNIYPII-UHFFFAOYSA-N 487.021 6.385 0 50 JKAA CCCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1csc(C)c1 20562932 SBIJWRXQRGZJFW-UHFFFAOYSA-N 456.618 5.870 0 50 JKAA COC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 97757392 PMLRPPVGURSPQW-AREMUKBSSA-N 473.569 5.487 0 50 JKAA C[C@]12C(=O)[C@H]([C@@H](c3ccccc3)N[C@H]1c1ccccc1)[C@H](c1ccccc1)N[C@@H]2c1ccccc1 208126751 CRZYYNZUSNTEQP-VNZKNNONSA-N 458.605 6.350 0 50 JKAA COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)cc2c1OCO2 253528723 OENMPHULXSOBTB-IUWFGTFJSA-N 454.607 5.182 0 50 JKAA COC(=O)C[C@]1(C)C(C(C)(C)C(=O)OC)=CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]21 257349182 MGWDQABSOUWUTG-PRDUKCKNSA-N 488.753 7.606 0 50 JKAA O=C(Nc1sc(-c2ccc(Oc3ccc(F)cc3)cc2)nc1-c1ccccc1)c1ccc(F)cc1 1775975444 IMXUNTQGRQXDLR-UHFFFAOYSA-N 484.527 7.800 0 50 JKAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H]3CCCc4c3[nH]c3c(Cl)cccc43)CCSCC2)o1 1776111913 XHXLEIMHBZVPPF-SFHVURJKSA-N 487.021 5.137 0 50 JKAA Cc1nc(-c2ccc(Br)cc2)sc1[C@@H](C)N=c1[nH]n2cc(-c3cccnc3)nc2s1 1875352458 HXMMXWFOCDIDBY-CYBMUJFWSA-N 497.447 5.642 0 50 JKAA CC(C)(C(=O)NC[C@@H](NC(=O)[C@H]1CCCCS1)c1ccc2ccccc2c1)c1ccccc1 1875360409 HMIVCMMXHMPAKV-JWQCQUIFSA-N 460.643 5.377 0 50 JKAA CSc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2cc(Cl)ccc2SC)CC1 625564 HTUWEHNRGFHMHP-UHFFFAOYSA-N 455.432 5.035 0 50 JKAA CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(N(C)C)cc2)C(C(=O)Nc2ccccc2C)=C(C)N1 644139 XEKWSWMODRTLBO-UHFFFAOYSA-N 494.639 5.882 0 50 JKAA O=C(NCCc1ccccc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 648189 PWSTZDFXSVDCHK-MJGOQNOKSA-N 493.327 5.278 0 50 JKAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)c(C)c1 673806 YBWYDAIAXKNEKD-UHFFFAOYSA-N 472.994 5.392 0 50 JKAA CCC(=O)N(CC[C@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)Cc1ccc(OC)c(OC)c1 856791 NHDLAVULCNPRAY-BJKOFHAPSA-N 453.623 5.822 0 50 JKAA biogenic CN(c1ccc(C(=O)Nc2ccc(Br)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 1111122 LWQOPHVIHOOSAU-UHFFFAOYSA-N 479.783 5.180 0 50 JKAA O=C(NCc1ccccc1)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 1116761 QFVLGUJQHBWSFX-HCXPYDJZSA-N 484.555 5.013 0 50 JKAA C[C@H]1CCCc2sc3ncn4c(SCC(=O)c5ccc(Br)cc5)nnc4c3c21 1158254 LNCWJGYKBKQZQS-NSHDSACASA-N 473.421 5.516 0 50 JKAA Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1219735 LFKCSTXOCPRRKR-UHFFFAOYSA-N 493.810 5.245 0 50 JKAA Cc1ccc(NC(=O)c2sc3ncn(Cc4cccc(Oc5ccccc5)c4)c(=O)c3c2C)c(C)c1 1789780 UFLSRSNQOJNUNM-UHFFFAOYSA-N 495.604 6.476 0 50 JKAA Cc1c(-n2c(-c3ccc(Cl)cc3Cl)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 1823772 LUYSUYGAAVIJSR-UHFFFAOYSA-N 477.351 5.157 0 50 JKAA Cc1cc(-c2ccc(NC(=O)COc3ccccc3)c(C)c2)ccc1NC(=O)COc1ccccc1 1893841 GRAOENZKSQDJQX-UHFFFAOYSA-N 480.564 6.005 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2C)cc1 2852880 AFNHFOAQMMAQRJ-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)CSCc3ccc(F)cc3)sc3c2CCC3)cc1 2860792 RKHGJPDNWASMCF-UHFFFAOYSA-N 470.591 5.509 0 50 JKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3sc4c(c3C(N)=O)CCCCCC4)c2c1 2867824 ZWWZJWKAUUIHJV-UHFFFAOYSA-N 470.598 5.677 0 50 JKAA COc1cc2c(-c3ccc(C)cc3)nc3c(c(Cc4ccccc4)nn3-c3ccccc3)c2cc1OC 2873471 UERJLTOAUISLMC-UHFFFAOYSA-N 485.587 7.157 0 50 JKAA C[C@H]1CCCN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@H](C(C)(C)C)C3)C1 2983925 GHPFYFUTQLSBIV-IRXDYDNUSA-N 456.627 6.163 0 50 JKAA O=S(=O)(c1ccc(Cl)cc1)N1CN(c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc21 3168875 HRBSEWBOHXYBDO-UHFFFAOYSA-N 490.894 5.607 0 50 JKAA O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1 4090950 PPYCSZZTDRHHGW-ZRDIBKRKSA-N 470.381 5.772 0 50 JKAA CCOC(=O)c1ccc(NC(=O)CCCCCCCCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 5328874 DIYVDXSRPBUIFH-UHFFFAOYSA-N 496.604 5.738 0 50 JKAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1cccc2ccccc12 9720755 GTUGEWLCJVOFDO-UHFFFAOYSA-N 499.419 5.976 0 50 JKAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1csc2c1CC[C@@H](C)C2 14055416 MOAWKMJNISFWMS-CQSZACIVSA-N 461.056 5.213 0 50 JKAA CSc1ncccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccsc2)CC1 14882313 UWHLMRNIBJIZLY-QHCPKHFHSA-N 479.671 5.101 0 50 JKAA CN(Cc1cccc2ncccc12)C1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1 20136483 XYZFRQDVBZKOHE-UHFFFAOYSA-N 478.640 5.195 0 50 JKAA CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1csc2c1CC[C@@H](C)C2 20214863 QJWSOWVWLONQPW-CQSZACIVSA-N 496.683 6.296 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(Cc1cccc3ncccc13)CC2 20272614 BBLFJNVCGLAZMM-PMERELPUSA-N 489.663 6.175 0 50 JKAA Cc1cc(C(F)(F)F)nn1CCNC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20615943 HNNAFDDCXWWWSI-UHFFFAOYSA-N 487.429 5.060 0 50 JKAA CCc1cc([C@@H]2CCCN2C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)on1 21719379 CWIQGBYOYVQIPA-HNNXBMFYSA-N 461.469 5.004 0 50 JKAA O=C(CCCc1ccccc1)Nc1ccc(-c2ccc(NC(=O)CCCc3ccccc3)cc2)cc1 22015108 PYUUZTKVXZQTMZ-UHFFFAOYSA-N 476.620 7.276 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(Br)o1 55529202 SHPYIKZBJLAOPY-UHFFFAOYSA-N 474.786 5.270 0 50 JKAA O[C@H]1CCCC[C@@H]1N(Cc1ccccc1)C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 239173862 OVNOSJCTSBMTDI-WWEDSPNTSA-N 497.466 6.268 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4cccc(OC)c4OC)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248379296 MKFCAWGPHXGIPY-GJZUVCINSA-N 464.949 5.998 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(OC)c2OC)cc1Cl 248382711 XWLBCVNCZIOGEC-LVXARBLLSA-N 464.949 5.998 0 50 JKAA c1ccc2c(c1)C1C3=C4C5c6ccccc6C(c6ccccc65)[C@@H]4[C@@H]4CCCC[C@H]4[C@H]3C2c2ccccc21 253588764 RRBWENYMZIHSCD-CNOADSRKSA-N 488.674 8.917 0 50 JKAA CC1(C)c2ssc(=S)c2-c2cc3c(cc2N1C(=O)/C=C/c1ccccc1)OCCO3 334161090 SUBNPBQRWZBWRH-CMDGGOBGSA-N 453.610 6.272 0 50 JKAA CCN1CCC[C@H]1CNC(=O)c1cc(/C=C/c2cccc(C)c2)nc2ccc(Br)cc12 2325855740 NEMDKDANYPUFTH-CRWWQRIJSA-N 478.434 5.690 0 50 JKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 1123892 VYIAITKLJZQXPP-UHFFFAOYSA-N 481.302 5.815 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Br)cc1 1142489 SSGOHOJRGCQOQC-UHFFFAOYSA-N 486.222 5.765 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCc3cc(C)ccc3C)cc12 1799056 UFMGFFNGUVHMEA-UHFFFAOYSA-N 479.370 7.235 0 50 JKAA biogenic O[C@@H](Cn1nnc2ccccc21)Cn1c(-c2ccccc2)c(-c2ccccc2)c2ccc3ccccc3c21 2083404 MQPBFRXXDBKAQE-AREMUKBSSA-N 494.598 6.934 0 50 JKAA COc1cccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)c1OC 2094843 FFWNJGSWSQWPFD-DEOSSOPVSA-N 472.570 5.660 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc1 2122062 LUQMULZFNNTHLX-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA Cc1ccc(-c2nnc(Sc3nc4ccccc4s3)c3ccccc23)cc1S(=O)(=O)N(C)C 2297716 QGACYRHVVZPCPD-UHFFFAOYSA-N 492.651 5.616 0 50 JKAA CCOc1ccc2ccccc2c1C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)CC)C2 2762106 KCOPUUARMKQEKC-QGZVFWFLSA-N 464.631 6.192 0 50 JKAA O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1ccc(Cl)cc1Cl 2817820 JTGCFGYHNCODHX-UHFFFAOYSA-N 492.391 6.007 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cccc(Br)c1 2980022 MIISHHUXHQIQAE-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc1Cl 2983703 IPOGVHPRZFYABH-UHFFFAOYSA-N 465.962 5.982 0 50 JKAA O=C(Nc1cccc2cccnc12)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 3005268 FAACHVYRSZBDOC-UHFFFAOYSA-N 452.517 6.764 0 50 JKAA COc1ccc(/C=C/[C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 3462422 CXFUCEJVFOZYKC-HRNYAPDYSA-N 454.555 5.683 0 50 JKAA Cc1nc(-c2ccc(C(=O)Nc3cccc([C@H]4OCC(C)(C)[C@H](C(C)C)O4)c3)cc2)cs1 9614318 ADULMVYYXHFGKB-ZCYQVOJMSA-N 450.604 6.467 0 50 JKAA COc1ccc(C[C@]2(CCC(=O)N[C@H](c3ccccc3)c3ccncc3)CCC(=O)N2)c2ccccc12 11789027 SLFNYIINAQZKBZ-JSOSNVBQSA-N 493.607 5.121 0 50 JKAA Cc1nc(N2CCC(C(=O)N3CCC(c4ccncc4)CC3)CC2)nc2ccc(C(C)C)cc12 14975475 UBGQLKXBEMGMBE-UHFFFAOYSA-N 457.622 5.079 0 50 JKAA Cc1c(C(=O)N[C@@H](C)c2nccs2)sc2ncnc(NCc3cc4ccccc4s3)c12 14992556 APLFGICGUZHURX-ZDUSSCGKSA-N 465.629 5.774 0 50 JKAA CSc1ccc2cc(CNC[C@H]3COCCO3)c(OCc3cccc(C(F)(F)F)c3)nc2c1 15009218 JAPAXWDRWIOKFQ-FQEVSTJZSA-N 478.536 5.060 0 50 JKAA O=C(Nc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Cl)c1ccco1 18066846 VBGUJJKGBWYACH-TXFWVUOCSA-N 494.934 5.582 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1 19800307 NFQKLTYTGGYHPZ-CQSZACIVSA-N 467.205 5.249 0 50 JKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 19893814 FISIBNOJFJUBPJ-UPVQGACJSA-N 483.793 6.744 0 50 JKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 25558629 LYDMVMCAYYVDDT-JTHBVZDNSA-N 453.767 6.653 0 50 JKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 25558633 LYDMVMCAYYVDDT-GGAORHGYSA-N 453.767 6.653 0 50 JKAA COc1cc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc(OC)c1OC 25582635 ZZEJDLVNERGPSD-NBGIEHNGSA-N 468.912 5.747 0 50 JKAA CC(=O)n1cc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)c2ccccc21 25583552 FIMPMTZYAFHUGR-RSXGOPAZSA-N 494.353 6.990 0 50 JKAA CCOC(=O)CN1[C@@H](c2ccc(OC)cc2)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 55453999 ZOGZCKNWOUKEMZ-DQEYMECFSA-N 481.390 5.537 0 50 JKAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 137666813 WYSNQLAPGDPWBR-OYUWMTPXSA-N 486.568 5.234 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(Br)c2)C(=O)N1c1cccc(Cl)c1 137792699 ZDJLGAQDLXRNTG-PCCBWWKXSA-N 483.749 5.154 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)c(F)c2)C(=O)N1c1cccc2ccccc12 137957440 XFWGDLZHPZWKHE-CCDWMCETSA-N 456.448 5.169 0 50 JKAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3c(ccc4ccccc34)N12 226838254 JQGVMZCUNUMEHY-MLSLEFIRSA-N 484.555 5.402 0 50 JKAA CC(C)Cn1cc(CCNC(=O)[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)c2ccccc21 1775968591 XEFVGMQLVWXFFC-YHBQERECSA-N 471.645 5.418 0 50 JKAA CC(C)n1cc(CCC(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc21 1775971123 FZDYSRIOUVSBQA-AREMUKBSSA-N 479.624 5.711 0 50 JKAA C[C@H](CCC(=O)Nc1nccs1)[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 1857525559 HCMMGPBPXPIOIX-OHBDZSLHSA-N 474.711 5.489 0 50 JKAA Cc1cc(Oc2ccc(CNC(=O)c3cc(-c4ccc5ccccc5c4)on3)cc2)ccc1Cl 1857800882 ZJGNTPSKXKUBTO-UHFFFAOYSA-N 468.940 7.179 0 50 JKAA Cc1ccsc1S(=O)(=O)N[C@](C)(Cc1cccc(Br)c1)c1ccccc1 1875343542 MOUHEJVKLZNPBE-HXUWFJFHSA-N 450.423 5.255 0 50 JKAA Cc1csc(CNc2cccc(C(=O)Nc3cccc([C@@H](C)Sc4nncn4C)c3)c2)n1 1875350783 AEQKSDFEWZEVBJ-MRXNPFEDSA-N 464.620 5.298 0 50 JKAA O=C(C1CCN(Cc2ccc3c(c2)c2ccccc2n3Cc2ccccc2)CC1)N1CCc2ccccc21 1875352343 BXEVWFBLZIICSV-UHFFFAOYSA-N 499.658 6.644 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1ccccc1Br)N(c1ccc(C)cc1)C(=O)C2 630686 XLBSCEDFAITADF-XMMPIXPASA-N 452.348 5.453 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3ccc(F)cc3)cc12 637418 GLYMOBFWNNPQDJ-UHFFFAOYSA-N 467.294 5.311 0 50 JKAA COc1ccc2c(c1)c(CC(=O)NCCC1=CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 784110 SWJWPUZAVFOJFJ-UHFFFAOYSA-N 464.993 5.849 0 50 JKAA Cc1sc2nc(SCC(=O)Nc3ccccc3Cl)n(Cc3ccco3)c(=O)c2c1C 1060575 LWGGHAXGGBZZIX-UHFFFAOYSA-N 459.980 5.100 0 50 JKAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl 1064189 QKWFNIZDFRASGG-UHFFFAOYSA-N 486.874 5.332 0 50 JKAA Sc1nnc(Cn2c(-c3ccccn3)nc3ccccc32)n1-c1cc(Cl)cc(Cl)c1 1068139 DCCOCLQIMNXOLJ-UHFFFAOYSA-N 453.358 5.323 0 50 JKAA Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 1173827 MYPIXFUHVXSKBX-UHFFFAOYSA-N 498.648 5.728 0 50 JKAA O=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Br)cc3)cs2)n1 2700411 UUEKSHWSDHDHAV-UHFFFAOYSA-N 481.396 6.393 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc2cc(Cl)ccc2oc1=O 2794848 GPKHQPIJZPYJSE-UHFFFAOYSA-N 488.348 6.257 0 50 JKAA Fc1ccccc1CSc1nnc2c(n1)O[C@@H](c1ccc(Br)o1)Nc1ccccc1-2 2825359 VAZXWOUBORTNTI-IBGZPJMESA-N 485.338 5.829 0 50 JKAA CCCC(=O)Nc1ccc2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)sc2c1 2842918 MEVVEIFIEZNZRB-UHFFFAOYSA-N 475.639 6.033 0 50 JKAA O=C(Cn1c(SCc2ccccc2)nc2sc3c(c2c1=O)CCCC3)Nc1ccccc1 2870724 ATIWOKZAJNVTQY-UHFFFAOYSA-N 461.612 5.268 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1Br 2991257 DSRRQWDXCPIICK-UHFFFAOYSA-N 496.386 5.783 0 50 JKAA COc1ccccc1NC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccccc3OC)cc2)cc1 2995974 CLDWPMDWMFJGAF-UHFFFAOYSA-N 482.540 6.659 0 50 JKAA O=C(NCc1ccccc1)/C(=C\c1ccc(-c2ccccc2Cl)o1)NC(=O)c1ccccc1 8441252 HTERETPSDJMNCA-JJIBRWJFSA-N 456.929 5.687 0 50 JKAA COc1ccccc1-n1c(C)c(C(C)=O)c2cc(OC(=O)c3ccccc3OC(C)=O)ccc21 9008935 XNKCBTDUUGSWQE-UHFFFAOYSA-N 457.482 5.295 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc3cccnc23)CC1 11963700 RBXHEIOLQQXKAW-MHZLTWQESA-N 487.644 6.031 0 50 JKAA Brc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 12194472 YCFRDBYHNWLJNY-AHWVRZQESA-N 455.355 6.845 0 50 JKAA COc1cc([C@@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC 12418629 DUOUCFGQJFWYBU-ISKFKSNPSA-N 471.912 5.036 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3cc(C)ccc3C)cnc2n1CC(C)C 14536159 JIJTURSGPWOOKL-UHFFFAOYSA-N 485.588 5.355 0 50 JKAA COc1ccccc1C(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC2CCCCC2)n1C 14959609 SSBIMOWFKAGHGM-QFIPXVFZSA-N 464.635 5.210 0 50 JKAA COC[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC)c4ccccc24)CCO3)C1 14970953 NHJKHGPJLGHYPZ-QHCPKHFHSA-N 460.618 5.101 0 50 JKAA O=C(c1ccc(F)cc1)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 25560593 BQZFLOGGVURRFG-OFNKIYASSA-N 485.740 5.994 0 50 JKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)O 64859619 TZKUXMFOWSEBLN-KUBAVDMBSA-N 496.820 11.230 0 50 JKAA in-vitro Cc1cccc(C2=NN(C(=S)NCc3ccccc3)[C@H](c3cc4cccc(C)c4nc3Cl)C2)c1 170612652 UWUFHVPCENHINB-VWLOTQADSA-N 485.056 6.731 0 50 JKAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)N[C@@H]5CCC[C@H](C)[C@H]5C)(C4)C2)C3)cc1C 230051744 NRKYBNCARJVBNI-NOKCGGGYSA-N 451.651 5.626 0 50 JKAA CC(C)[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 230273069 LHUZFSPENCXRKQ-CQKFWZFMSA-N 464.694 5.850 0 50 JKAA CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1 253498162 BNSKYFUGMLMCLM-WFWXPEHQSA-N 486.737 7.145 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3ccc(F)cc3Cl)C2=C1O 888090345 TZHAMWDDZMAUMF-JOCHJYFZSA-N 451.929 5.940 0 50 JKAA CCOC(=O)Nc1sc(-c2ccc(-c3ccc(C(=O)OCC)cc3)o2)nc1-c1ccc(C)cc1 1857800735 SCMZRGWZLYAQAI-UHFFFAOYSA-N 476.554 6.791 0 50 JKAA COC(F)(F)C(F)(F)c1ccc(-c2nc(C3CCC(NC(=O)OC(C)(C)C)CC3)no2)cc1 1875332714 GFDHJMQNCRRPJV-UHFFFAOYSA-N 473.467 5.619 0 50 JKAA Cc1ccc2c(c1)[C@H](n1cc([C@H](C)NC(=O)c3ccc(-n4ncc5ccccc54)cc3)nn1)CCC2 2325852874 WXVSAVSIUSCBIR-WTYVLRPYSA-N 476.584 5.342 0 50 JKAA COc1ccc2ccccc2c1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(Br)cc1 823184 BUEVHDBHDZXJTM-OAQYLSRUSA-N 482.403 5.042 0 50 JKAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)C4CCCCC4)c(Cl)c3N2)cc1 867073 OKHKNGGSFSFKTM-SJORKVTESA-N 454.924 5.910 0 50 JKAA COc1cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc(OC)c1OC 881683 QYUPBJACMGBSQI-UHFFFAOYSA-N 497.960 5.301 0 50 JKAA COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 1063141 GIRHBPWBFCKCEG-UHFFFAOYSA-N 472.516 6.256 0 50 JKAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 1157874 AOMPIYSODNRNQC-VUUXHMSQSA-N 458.355 5.410 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(Cl)c3)o1)N(C(C)=O)c1ccccc1-2 1171694 IVZAJVGMHPJIBU-QFIPXVFZSA-N 464.934 5.618 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1ccc(Cl)cc1 2238784 QFGWTIPHEGGXEQ-UHFFFAOYSA-N 478.307 6.207 0 50 JKAA O=C(c1ccc(-c2ccccc2)cc1)N1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 2821404 KKQSRXGGIJCOQW-UHFFFAOYSA-N 460.577 6.009 0 50 JKAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](C)Oc1ccccc1 2840303 YTQOCOXOELPVBZ-AWEZNQCLSA-N 450.486 5.188 0 50 JKAA CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)cc1 2871925 LYXRVQKBTOECNE-UHFFFAOYSA-N 475.492 5.378 0 50 JKAA Cc1ccc(-c2cn(-c3ccc(Cl)cc3)/c(=N\CC(=O)N(c3ccccc3)C(C)C)s2)cc1 4531406 HPYAKQKQEXLPSG-ORIPQNMZSA-N 476.045 6.510 0 50 JKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)c1 6432674 CRQLBQBJTNOVNU-UHFFFAOYSA-N 476.330 5.407 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2cccc3c2OCO3)CC1 12131523 DYHNGDDSLZVZMF-QHCPKHFHSA-N 480.992 5.257 0 50 JKAA Cc1ccccc1OC[C@H]1CCCN(C(=O)CC[C@@]2(Cc3cccc4ccccc34)CCC(=O)N2)C1 12164314 BNEPVIAQBWCKIV-QXNWPYRLSA-N 484.640 5.437 0 50 JKAA CC(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Br)cccc34)cc2Cl)CC1 12379437 GZPBLRBHUWUDEX-UHFFFAOYSA-N 486.797 5.177 0 50 JKAA Brc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1Br 12471752 ZHVSCWZZBQRLCU-UHFFFAOYSA-N 468.192 6.248 0 50 JKAA in-vitro CC[C@H](C)N1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cccc5cccnc45)cc3c2)CC1 14970461 HEEDRTBSKSSTMI-FQEVSTJZSA-N 471.601 5.335 0 50 JKAA Cc1ccc(C)c(-c2nc3ccccc3c(C(=O)NC3CCN(Cc4ccccc4)CC3)c2C)c1 20357323 QLVKHYSTJVXREU-UHFFFAOYSA-N 463.625 6.221 0 50 JKAA Cc1ccc([C@H]2SC[C@H]3C(=O)N(c4c(C)nn(Cc5ccccc5Cl)c4C)C(=S)N32)cc1 20607417 MWSGZSRJPCNYBP-NZQKXSOJSA-N 483.062 5.258 0 50 JKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Cl)cc1 20616256 YWNMLLWUQSDDAD-UHFFFAOYSA-N 471.344 5.674 0 50 JKAA Cc1ccc(C2=NN(C(=O)CSC(=S)N3CCCCC3)[C@H](c3ccccc3)C2)cc1C 39959672 BSECNWPEZVWKRM-QHCPKHFHSA-N 451.661 5.485 0 50 JKAA O=C1C(Cl)=C(Cl)/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C(Cl)(Cl)C1(Cl)Cl 59282024 SEPDBADCADXYCQ-AWQFTUOYSA-N 490.406 5.089 0 50 JKAA Cc1cccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)c1 100146124 IARODTSBDSDKLW-FVCGPZGOSA-N 477.986 5.096 0 50 JKAA CC(C)(C)Oc1ccc(CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 213682168 FKUBPXDMQFEPGP-AREMUKBSSA-N 473.569 5.788 0 50 JKAA O=C(COc1cccc([C@@H]2CC(c3ccccc3)=NN2C(=O)c2ccccc2)c1)N1CCCCC1 241720957 QTQGXBGCZYXQGE-MHZLTWQESA-N 467.569 5.069 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@H]([C@]1(C)CC[C@@H](OC(C)(C)C)C[C@H]1O)[C@@H]2CO 248271596 QFWWBUVZEIEDDX-KMZXXBAOSA-N 450.748 6.845 0 50 JKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253531046 BHYOQNUELFTYRT-BWINAPEJSA-N 466.728 7.216 0 50 JKAA C[C@H](CCC(=O)NCc1ccncc1)[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 334162084 NWKYELOPIHPQSE-MUIWDZBKSA-N 482.709 5.105 0 50 JKAA COc1ccccc1[C@@H]1CCN(C(=O)c2cc3c(C)nn(-c4cccc(Cl)c4)c3s2)C1 1776002772 CNVQLXKUZIEUIP-MRXNPFEDSA-N 451.979 5.687 0 50 JKAA O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cc(-c2ccc3c(c2)CCCC3)on1 1857798888 FMRZBQQKLPESPK-DEOSSOPVSA-N 496.010 6.917 0 50 JKAA Cc1ccc2[nH]cc(CCC(=O)Nc3cc(-c4ccc5c(c4)CCCC5)nn3-c3ccccc3)c2c1 1875351121 LQZZCPJIKVEZAP-UHFFFAOYSA-N 474.608 6.779 0 50 JKAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(Cc3nc(-c4ccccc4)cs3)C[C@H]2N1 2100533590 VYAFZHNNOQPOSK-BJKOFHAPSA-N 497.620 5.338 0 50 JKAA CC[C@H](NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl)c1ccccc1-c1ccccc1 2325817091 CTJKIGGSSRHKMX-SFHVURJKSA-N 450.387 6.099 0 50 JKAA O=C(Nc1cccc(Cl)c1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 825554 KXWRQWOICFDFKM-UHFFFAOYSA-N 451.235 5.974 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1 1114594 YYSRZYXYRSIEFY-UHFFFAOYSA-N 451.777 5.112 0 50 JKAA Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 1115983 HZFVFCAUTDDYAE-LLVKDONJSA-N 462.362 5.182 0 50 JKAA Cc1cccc(NC(=O)c2cc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)ccc2N2CCCCC2)c1 1123164 ZZXZIHFVLGWKTF-YADHBBJMSA-N 463.578 5.067 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1[C@H](C)Oc1ccccc1 1130327 RWAYHBZAYQPNMX-INIZCTEOSA-N 489.439 5.548 0 50 JKAA CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br 1142536 IYVPXZBJXYJPHS-UHFFFAOYSA-N 489.439 5.008 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1OC 1157848 QKLQSMOPZHXNTJ-UHFFFAOYSA-N 475.570 5.762 0 50 JKAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccc(I)cc3)cc12 2091444 IDEHEQATCKZZFZ-UHFFFAOYSA-N 480.349 6.163 0 50 JKAA COc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)ccc1OCCSc1ccccc1 2822925 KAQGGFAUBBNELE-RCCKNPSSSA-N 465.958 5.864 0 50 JKAA CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(Cl)cc1Cl 2840632 MNYWSYPQVSUFQA-UHFFFAOYSA-N 464.403 5.612 0 50 JKAA O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccc(Oc2ccccc2)cc1 2848578 WRBITNLLZATVGT-UHFFFAOYSA-N 497.001 5.967 0 50 JKAA COC(=O)c1sc2cc(NC(=S)Nc3ccccc3-c3ccccc3)ccc2c1Cl 2857202 RBCKCRSBJOQNSH-UHFFFAOYSA-N 452.988 6.817 0 50 JKAA CCCCC(=O)N1c2ccccc2[C@@](C)(c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)=O)CC1(C)C 4577168 NILPUTMQSICZET-WJOKGBTCSA-N 472.673 7.247 0 50 JKAA COc1ccccc1NC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 4786534 IQTZOUQBVDFPNG-HSZRJFAPSA-N 489.373 5.735 0 50 JKAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@@H](c4nc(C)ncc4Cc4ccccc4)C3)cc2)n1 11813479 LEDVNRHKSPOOEV-HHHXNRCGSA-N 479.628 5.257 0 50 JKAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1ccc(-c3ccccc3)cc1)CC2 11868472 CCRUUYDJSHKJRC-HHHXNRCGSA-N 454.614 5.323 0 50 JKAA COc1ccc(OC)c(C(=O)N(Cc2ccc(OC)c(OCc3cccs3)c2)C2CCCC2)c1 11908815 XUHNVBGIAYSKHC-UHFFFAOYSA-N 481.614 5.938 0 50 JKAA CCc1c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c(=O)cc(C)n1Cc1ccccc1OC 14992236 NVHLTJKNNSHWDS-HSZRJFAPSA-N 458.602 5.186 0 50 JKAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccc(O)cc2)n1-c1cccc(Cl)c1 15005555 TZPLGUCREMNMHQ-UHFFFAOYSA-N 465.022 5.859 0 50 JKAA COc1cc(OC)c(-c2nc(-c3ccc(Sc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1OC 15685422 ZGYDNDFNICSKSI-UHFFFAOYSA-N 494.616 7.588 0 50 JKAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc3ccccc23)cc1OC 15773928 PDUADOVFSVPPMR-ULJHMMPZSA-N 452.510 5.267 0 50 JKAA Cc1cccc(CSc2nnc(NC(=O)c3oc4cc(Br)ccc4c3C)s2)c1 16399677 PYYLGFKEHSZAET-UHFFFAOYSA-N 474.405 6.208 0 50 JKAA COC(=O)c1c(NC(=O)c2nc(SCc3ccccc3)ncc2Cl)sc2c1CCCC2 16448579 GVMLNPIFQALTES-UHFFFAOYSA-N 474.007 5.402 0 50 JKAA S=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20509554 RMEAYCMCAAGONQ-UHFFFAOYSA-N 456.442 6.097 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C2CCCCC2)cc1OC 25579196 XRRHYOREFVAHKP-GBXCKJPGSA-N 461.389 6.461 0 50 JKAA CCCCC[C@H]1CC=C(c2ccc(-c3ccc(C4=CC[C@H](CCCCC)CC4)cc3)cc2)CC1 71785187 NJERGHZNRJMRKV-NSOVKSMOSA-N 454.742 10.881 0 50 JKAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1 100722308 GXUHEPJLCPFTAK-BHDDXSALSA-N 469.324 5.053 0 50 JKAA O=C(c1cccs1)[C@@H]1[C@H](C(=O)c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 245239794 DIVYKISDVGEKFS-ANARSLNQSA-N 492.556 5.197 0 50 JKAA O=C(C1[C@@H]2CCCC[C@@H]12)N(CCN(C(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1ccccc1)c1ccccc1 252427814 HBCYPGZSUKDUQV-KCYOCBRTSA-N 456.630 5.925 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)[C@H]2CC[C@@]3(C=C12)C[C@@H](c1ccccc1)c1c(O)c(C=O)c(O)c(C=O)c1O3 1772820219 FKDKMNYVVXIPCC-KNSHKGAVSA-N 474.597 6.415 0 50 JKAA O=C(Nc1cc(Br)cc(C(=O)N2CCCC2)c1)c1cnc(Cc2ccc(F)cc2)s1 1875337224 ULNCIUHNNAEZCS-UHFFFAOYSA-N 488.382 5.124 0 50 JKAA CC(C)(C)[C@H]1CCCC[C@H]1CNS(=O)(=O)c1ccc(Br)cc1C(F)(F)F 1875343670 QJVFXVNUOWTJSR-JSGCOSHPSA-N 456.368 5.599 0 50 JKAA CCCCN1CCCC[C@H]1c1nc(-c2ccc(OC(C)(C)C)nc2)nn1-c1cccc(NC(C)=O)c1 1875348438 QOFIAHILAKJNME-DEOSSOPVSA-N 490.652 5.792 0 50 JKAA C[C@H](NC(=O)N[C@@H](C)c1ccc(Cl)c2ccccc12)c1ccc(OCC(F)(F)F)cc1 1875357992 FBXFUPZNVHHPRX-GJZGRUSLSA-N 450.888 6.556 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccc2ccn(C)c2c1 2325861934 DANNNEUGLDFBMB-FQEVSTJZSA-N 486.579 5.524 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccc(C)cc3)sc3c2CCCC3)c(OC)c1 644041 YHILEGOPAHMOCJ-UHFFFAOYSA-N 450.560 5.457 0 50 JKAA O=C(NCCc1ccccc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2 675206 ABVLRVOQWSBEHY-MJGOQNOKSA-N 483.321 5.823 0 50 JKAA O=C(NC1CCCCC1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 825586 QAILNNHAOKBVTI-UHFFFAOYSA-N 467.289 5.240 0 50 JKAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3N2)c1 883984 LBYMIGBDRBYDEB-ROUUACIJSA-N 450.848 5.458 0 50 JKAA O=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 1057927 PUFILXMBDSPLLW-UHFFFAOYSA-N 490.898 5.127 0 50 JKAA O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc(-c2ccc(Cl)cc2Cl)o1 1065263 NADFYKBQHHKZIF-UHFFFAOYSA-N 451.737 5.996 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)c(Cl)c2)C3=O)cc1 1171134 NIZBGNZPRVLBKB-MRXNPFEDSA-N 461.901 5.186 0 50 JKAA C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O)C(=O)c1ccccc1 1177568 OKLARSTWOHXPTG-CYBMUJFWSA-N 468.292 5.222 0 50 JKAA C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 1188103 ZGBCZPRVJNMDMZ-RRDXFFBTSA-N 467.952 5.666 0 50 JKAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 1193950 PRSCQUXSMQCTLE-UHFFFAOYSA-N 450.947 5.327 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 1204098 KVVKNGPLYGNPFK-UHFFFAOYSA-N 458.699 5.323 0 50 JKAA O=C(Oc1ccc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2c1)c1ccco1 2276115 HVPLHLJXVLUINP-UHFFFAOYSA-N 457.385 5.901 0 50 JKAA Cc1nn(CCCn2c(SCc3ccccc3F)nc3ccccc3c2=O)c(C)c1Cl 2733822 HLWOHPHCMMTMBM-UHFFFAOYSA-N 456.974 5.385 0 50 JKAA COc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OCc1c(Cl)cccc1Cl 2929655 JAHNQVORKJQRHW-CIAFOILYSA-N 468.336 6.234 0 50 JKAA COc1ccccc1OCCSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 2937226 BWPWKWBJBJRNEK-UHFFFAOYSA-N 462.552 5.277 0 50 JKAA COc1ccc(Br)cc1S(=O)(=O)Oc1c(Cl)cc(Cl)c2cccnc12 2982729 CMMZHSQHEUMZLE-UHFFFAOYSA-N 463.136 5.080 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl 3142221 LCOIAYJMPKXARU-CVTTXWKISA-N 479.820 5.047 0 50 JKAA aggregator,in-vitro OC(c1ccccc1)(c1ccccc1)c1nc2ccccc2n1Cc1cccc(Br)c1 8442384 NINLBOYIPJROHZ-UHFFFAOYSA-N 469.382 6.131 0 50 JKAA Cc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)sc1C(=O)N(C)C 8686038 CZENQEBSMFTWFN-IOMURQGYSA-N 492.595 6.233 0 50 JKAA COc1ccc(Br)cc1CN1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1 9933426 JTZSNASGUMSEQD-UHFFFAOYSA-N 493.489 6.167 0 50 JKAA CCN(Cc1ccccc1)C(=O)COc1ccc(-c2nc3ccccc3s2)cc1CN(C)C 11910003 ZCJTWQMUVMCTOJ-UHFFFAOYSA-N 459.615 5.452 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccc(CSC)o2)C1 12586702 ZXUVOKGXQAYJHC-HNNXBMFYSA-N 450.988 5.076 0 50 JKAA COC(=O)c1ccc(NC(=O)CSc2nnc(SCc3cccc4ccccc34)s2)cc1 13618876 IFFCKTPLVFNZCX-UHFFFAOYSA-N 481.624 5.501 0 50 JKAA O=S(=O)(c1ccc(F)cc1F)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 15002850 RFIWAOPVRIOKGU-OAQYLSRUSA-N 493.597 5.018 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccs4)=NN32)cc1OC 19880755 JNRIDGBHUXHNHD-HTAPYJJXSA-N 471.376 5.770 0 50 JKAA CCn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1ccc(OC(F)F)cc1 20214788 UWOSEOHQLRNDKO-UHFFFAOYSA-N 494.593 5.196 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2c1 20407649 DTYZESNYHAMOCU-UHFFFAOYSA-N 470.016 6.443 0 50 JKAA COc1ccc(F)c(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1 20996918 YWYAWGDLZBVAFA-JOCHJYFZSA-N 468.576 6.041 0 50 JKAA O=C(CSC(=S)N1CCSCC1)N1N=C(c2cccs2)C[C@H]1c1ccc(Cl)cc1 39959682 QOWPLOJXVAWLRU-KRWDZBQOSA-N 482.121 5.146 0 50 JKAA O=c1c2c(nc(SCCc3ccccc3)n1-c1ccccc1)-c1ccccc1CC21CCCCC1 50255348 QZOJMZHBFMVZQH-UHFFFAOYSA-N 478.661 6.992 0 50 JKAA COc1ccc(-c2n[nH]cc2CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1 55132567 FFJNMSOGPJGKAO-UHFFFAOYSA-N 484.581 5.462 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(Cc1cccn1-c1nccs1)C2 64157827 YUEBHNNFSRUBAZ-DEOSSOPVSA-N 487.625 5.472 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]13 239433104 XFIWQQAILDPLJC-ZYOIFCCSSA-N 475.629 5.702 0 50 JKAA biogenic C[C@@H](CCC(=O)Nc1cccnc1)[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 334162041 MSLLTPAWMJEVBY-DYYZYPFESA-N 468.682 5.427 0 50 JKAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)Nc2c(C(=O)Nc3ccc(F)cc3)oc3ccccc23)cc1 1775964787 CVAKMKHBAPLOGY-VXKWHMMOSA-N 458.489 5.965 0 50 JKAA COc1ccc([C@H](CC(=O)N[C@H](C)c2nc3ccccc3[nH]2)c2ccc3cccnc3c2O)cc1 1776111764 OTLVBCGPJBHOSN-VGSWGCGISA-N 466.541 5.225 0 50 JKAA Cc1cc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccccc2C)ccc1OCCC(C)C 1857799449 CWUVDLANZUWRKR-UHFFFAOYSA-N 467.613 6.511 0 50 JKAA C[C@H](n1nc(-c2ccc(N3CCCCC3)cc2)nc1-c1coc(C2CCOCC2)n1)C(F)(F)F 1875349216 QLXZKPOGSHBDQN-INIZCTEOSA-N 475.515 5.608 0 50 JKAA O=C(c1cc(-c2ccccc2)cc(Cl)c1O)N1CCC(OCCOc2ccccc2)CC1 2325866791 ZYLUBDQNESJQJL-UHFFFAOYSA-N 451.950 5.413 0 50 JKAA O=C(c1ccccc1)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)C[C@@H]1c1ccco1 1053069 LBAOCRMKXWCNGC-XMMPIXPASA-N 471.538 5.072 0 50 JKAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Oc2ccccc2)cc1 1073002 HFUFFNBRLZTFAX-UHFFFAOYSA-N 476.529 5.452 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)c2ccccc2)cc1 1098777 IVDKSMRKCBIPDY-UHFFFAOYSA-N 486.549 5.429 0 50 JKAA Cc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1 1134248 DDUJKCSZUFZYEW-UHFFFAOYSA-N 495.608 5.091 0 50 JKAA O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 1163099 USWOUKPDPKNWHB-UHFFFAOYSA-N 498.633 6.176 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2)S(C)(=O)=O)cc1C 1169726 DQURHPMFOPCPDQ-UHFFFAOYSA-N 456.995 5.484 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 1173332 DXFRGQOGHYRZBR-SECBINFHSA-N 489.138 5.019 0 50 JKAA CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSc1nc2ccccc2o1 2092456 YRSBSTSCFPCDOJ-UHFFFAOYSA-N 456.639 6.721 0 50 JKAA COc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CCCC4)cc1 2183408 RZFWGNDFMOOCRI-UHFFFAOYSA-N 454.621 5.121 0 50 JKAA COc1ccc(-n2sc3c(c2=S)-c2cc(C)ccc2N(Cc2ccccc2)C3(C)C)cc1OC 2185910 RPPCLNIJKPFUKD-UHFFFAOYSA-N 488.678 7.516 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3)c1ccc(Cl)cc1 2276685 HBWBVGFYWYZHGT-UHFFFAOYSA-N 481.042 5.818 0 50 JKAA Cc1sc(NC(=O)Cc2ccc(Br)cc2)c(C(N)=O)c1-c1ccc(Cl)cc1Cl 2768892 PCAOQECGLGGFMM-UHFFFAOYSA-N 498.229 6.073 0 50 JKAA COc1ccc(-c2nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc2-c2ccccc2)cc1 2826618 RHFHCPALVXDYBV-UHFFFAOYSA-N 476.554 5.764 0 50 JKAA CCOc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O 2859225 IDESVKAYSSJVRQ-SANMLTNESA-N 469.537 5.568 0 50 JKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 2881347 PKRBHPDJSACHFP-UHFFFAOYSA-N 471.296 6.360 0 50 JKAA Cc1ccc(-n2nc(-c3ccc(NC(=O)c4ccccc4)cc3)cc2NC(=O)c2ccccc2)cc1 2952817 LGEXWPYXGYMKHH-UHFFFAOYSA-N 472.548 6.352 0 50 JKAA O=C(c1ccccc1)[C@H](CCCC[C@H](CN1CCCCC1)C(=O)c1ccccc1)CN1CCCCC1 8838228 BOKKZTAFOPRWIE-LOYHVIPDSA-N 488.716 6.517 0 50 JKAA Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cccc(NC(=O)c2ccccc2Cl)c1 9331441 PVRHLZIHOCDBRD-UHFFFAOYSA-N 495.967 5.258 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)/C=C/c2cccc(F)c2)CC1 12037263 OYOXZRYHYYYWSO-GHUXWVSLSA-N 492.566 5.502 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3cccc(F)c3)CC2)c1 12151957 YVUACMJOPQKLOA-XMMPIXPASA-N 482.625 5.066 0 50 JKAA Cc1ccc2nc(NC(=O)c3cc(-c4ccco4)nc4onc(-c5ccccc5)c34)sc2c1 13641322 ONOFRIPKYQJRIG-UHFFFAOYSA-N 452.495 6.320 0 50 JKAA O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc(Br)o1 13946326 MBGOPYCRZRYIAT-UHFFFAOYSA-N 452.091 6.409 0 50 JKAA CC(C)CN1CCC(O)(c2ccc3oc(C(=O)N4CCC[C@@H](c5ccccc5)CC4)cc3c2)CC1 15003665 QKRDGUZVVPWXRH-XMMPIXPASA-N 474.645 5.782 0 50 JKAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccc2c(Cl)cccc12 16319463 IXQBBCVNOSVUJT-UHFFFAOYSA-N 469.972 5.708 0 50 JKAA Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)c1Cl 20352802 UNDLANICFUHNMD-UHFFFAOYSA-N 457.785 5.113 0 50 JKAA c1ccc(-c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)n3C[C@@H]3CCCO3)cs2)cc1 20530495 DMGFALKEWDTMTP-IBGZPJMESA-N 478.599 5.269 0 50 JKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccc(Br)cc1)O2 25577188 FJYAAEOSCIUICM-AOYPEHQESA-N 489.800 7.498 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 33831832 MDZKJHQSJHYOHJ-CNAKDSNSSA-N 472.710 6.204 0 50 JKAA in-vitro CCOc1cc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(F)cc3)no2)cc(OCC)c1OCC 169754598 PYOXNDKTANVQLE-IBGZPJMESA-N 469.513 5.049 0 50 JKAA COc1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1 230011351 DPGGBJAWSFEQMS-SAZFAZNMSA-N 494.638 5.115 0 50 JKAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)N[C@@H]5CCC[C@@H](C)[C@H]5C)(C4)C2)C3)cc1C 230051738 NRKYBNCARJVBNI-FUYOEQKCSA-N 451.651 5.626 0 50 JKAA O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239254596 YLVSCTKXHHFUEK-FZFXNXQRSA-N 491.543 5.042 0 50 JKAA C[C@H](c1nnc(SCC(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)n1-c1ccccc1)N1CCCCC1 240626769 HJCGSLHUHDNZRJ-IBQJQCCNSA-N 481.710 5.237 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@]34C=Cc5ccc6ccccc6c5[C@]13C=C4)C2 248334053 KUNXNOHNGRYAIH-YEICIRIOSA-N 489.619 5.539 0 50 JKAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3ccccc3Cl)C2)cc1OC 253427461 MPHZPGJSHGSIIG-OAQYLSRUSA-N 470.978 5.206 0 50 JKAA CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)C[C@H](O)[C@@]5(C)CC[C@]4(C)[C@@]3(C)CC[C@@H]12 253589617 JTBGJQZJEYVBJZ-ZQTQHQAQSA-N 472.710 6.204 0 50 JKAA biogenic CC(=O)O[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@@]4(C)[C@@]3(Br)C(=O)C[C@]12C 257349101 LLIVSJLEUZJHPB-SKAMPLLZSA-N 497.470 5.225 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2[C@H](OC(C)=O)C[C@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1 257350450 XNLSGHFOVYQUFI-WQMROZKTSA-N 498.748 7.523 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1cccc2cnccc12 2325862222 NGDMBIVAPNWSOC-FQEVSTJZSA-N 484.563 5.581 0 50 JKAA C[C@H]1CCN(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)[C@@H](C)C1 647418 RXPRFRZRQQBNDY-STQMWFEESA-N 462.903 5.428 0 50 JKAA CCOc1ccc(NC(=O)CCSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1 937479 KTXCVTVZRGMCHC-UHFFFAOYSA-N 458.996 5.631 0 50 JKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc(C(=O)N(CC)CC)c1C 996986 CXXYVXWUFFPRPQ-PKNBQFBNSA-N 483.417 5.674 0 50 JKAA CCc1ccc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)c(Br)c1 1003957 AXQLMABGKWNXBP-UHFFFAOYSA-N 459.384 5.092 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(CCc3ccccc3)n2-c2cccc(C)c2)cc1 1115159 RVNJARLAYAZSGO-UHFFFAOYSA-N 458.587 5.100 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1-c1ccccc1 1136963 ZGZIJYVHSITYNZ-UHFFFAOYSA-N 451.777 5.112 0 50 JKAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(-c2ccccc2)cc1 1173397 IMUZTTZJJNHTLT-UHFFFAOYSA-N 461.565 5.568 0 50 JKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 1207387 LILNAUDZPZQVBN-IZZDOVSWSA-N 450.292 5.313 0 50 JKAA O=C(Nc1cccc(Cl)c1Cl)SCCSC(=O)Nc1cccc(Cl)c1Cl 1753647 CQJAEVBEWFNLCD-UHFFFAOYSA-N 470.230 7.531 0 50 JKAA COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(N[C@H](C)CCCN)c2n1 1888486 LBHLFPGPEGDCJG-OAHLLOKOSA-N 463.500 5.911 0 50 JKAA investigational COc1ccc(/C=C/C(=O)N2c3ccc(C)cc3-c3c(ssc3=S)C2(C)C)cc1OC 2059380 MTJICKWTHJPYBC-DHZHZOJOSA-N 469.653 6.827 0 50 JKAA Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Br)nc3c2)c1 2122139 WJLXVTNYJTWRLL-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA CCOc1cc(NC(=O)C(C(F)(F)F)C(F)(F)F)c(OCC)cc1NC(=O)c1ccccc1 2192090 DLIULHJVWLYDDP-UHFFFAOYSA-N 478.389 5.416 0 50 JKAA O=C(N[C@H](c1ccccc1)c1ccc(Br)cc1)C(c1ccccc1)c1ccccc1 2299713 PWOXBWXGMTYUPN-AREMUKBSSA-N 456.383 6.487 0 50 JKAA O=C(CSc1nc2c(n1C(=O)c1ccc(OC(F)F)cc1)CCCC2)c1ccc(Cl)cc1 2597824 YFONMOFJMDUQFV-UHFFFAOYSA-N 476.932 5.680 0 50 JKAA CC1(C)C[C@@](C)(c2ccccc2)c2cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)ccc2N1 3878838 BSMRWVMKSVNGHN-BHVANESWSA-N 493.694 8.970 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2c3cc(C)c(C)cc3n(Cc3ccccc3)c12 4543127 JKPZUIYDJUKLKG-UHFFFAOYSA-N 468.528 6.106 0 50 JKAA COc1ccc2c(c1)OC(C)(C)[C@H](c1ccccc1)[C@H]2c1ccc(OCCN2CCCC2)cc1 5104028 XZEUAXYWNKYKPL-URLMMPGGSA-N 457.614 6.257 0 50 JKAA world Cc1ccc(C(=O)N2CCOc3c(cc(-c4cccnc4)cc3OC[C@@H]3CCCCO3)C2)s1 12053794 XCKGAQKUJWXCIC-QFIPXVFZSA-N 464.587 5.101 0 50 JKAA Cc1ccc2oc(-c3cc(NC(=O)c4ccc(OCc5ccccc5)cc4)ccc3O)nc2c1 15723618 DMDFZYQUVUANBZ-UHFFFAOYSA-N 450.494 6.340 0 50 JKAA CC(C)(C)[C@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1C1(N2CCOCC2)CCCC1 32620504 NHCBBODPQKFOEH-XOYLTFLUSA-N 464.441 5.382 0 50 JKAA ClC1=CC[C@@H]2CN(CCN(Cc3ccccc3)CN3C[C@@H]4CC=C(Cl)C[C@H]4C3)C[C@@H]2C1 253487479 KUGQIPDYEXNCQQ-SBFWRKJZSA-N 460.493 5.375 0 50 JKAA O=C(c1cc(-c2ccc(Br)cc2)on1)N(Cc1cccc(F)c1)c1ccccn1 1775976768 PSSDYCRXWGGBFJ-UHFFFAOYSA-N 452.283 5.485 0 50 JKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCCC3)c(OC)c1 644107 ZLZCHIYADYYXSV-UHFFFAOYSA-N 470.978 5.802 0 50 JKAA CN(C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)c1ccc(OC(F)(F)F)cc1 720010 BMLOIJYJCZBUSJ-UHFFFAOYSA-N 462.378 5.509 0 50 JKAA Cc1ccccc1NC(=S)N[C@@H](NC(=O)Cc1cccc2ccccc12)C(Cl)(Cl)Cl 725065 VCJMFBAUWFFBHY-HXUWFJFHSA-N 480.848 5.490 0 50 JKAA CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2c(C)cc(Br)cc2CC)cc1 1145520 KDIDLIBGLSVLOF-UHFFFAOYSA-N 473.440 5.502 0 50 JKAA O=C(/C=C/c1ccccc1)Nc1c(Br)cc(Br)cc1Br 1751892 CEXWATYCKRCNSJ-VOTSOKGWSA-N 459.963 5.626 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3)nc2c1 2814026 YXZVWORJBFOKJP-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1 2838561 DZMHYXNXHDHYQC-UHFFFAOYSA-N 480.996 6.328 0 50 JKAA CC[C@@H](Sc1nc2ccc(NC(=O)COc3ccccc3)cc2s1)C(=O)Nc1nccs1 2846775 DAAMYKZDFYOBJV-QGZVFWFLSA-N 484.628 5.280 0 50 JKAA CCn1c(SCc2ccc(Br)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 2860715 HLDBYWHLDAYZED-LJQANCHMSA-N 473.440 5.480 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C1c2ccccc2Oc2ccccc21 2875883 WOHWNPMCJCOJGT-UHFFFAOYSA-N 462.571 5.174 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 2938860 UDJCWEDNCZISPD-UHFFFAOYSA-N 457.711 6.172 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1cccc(Cl)c1 2980903 BFEGLBUQEHVZIV-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA CCCCN(CCCC)c1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1 3150581 NAYNACAFBLQEGR-UHFFFAOYSA-N 491.455 5.600 0 50 JKAA COc1ccc(-c2c(-c3ccc(OCc4cnn(-c5ccccc5)c4)c(C)c3O)n[nH]c2C)cc1 6016815 BTKBXCBABJUNGM-UHFFFAOYSA-N 466.541 5.839 0 50 JKAA COc1cccc(NC(=O)Nc2nnc(CSCc3ccc(Cl)cc3Cl)s2)c1 8739864 DGMYQWSOZBWWGL-UHFFFAOYSA-N 455.392 5.931 0 50 JKAA COc1ccc(CCC(=O)N2CCC[C@H](c3nc(C)ncc3-c3cccc(C)c3)C2)cc1OC 11871904 OFDCXGVOXWWGNB-QHCPKHFHSA-N 459.590 5.116 0 50 JKAA COCc1c(C(=O)N[C@@H](C)c2cccc3ccccc23)c(=O)cc(C)n1CCc1ccccc1Cl 11965117 WPJNKJJNSQCSMA-FQEVSTJZSA-N 489.015 5.843 0 50 JKAA O=C(c1ccc(-n2cccn2)cc1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@@H]1CCCO1 12055568 VTKIWPLVPISNIE-NDEPHWFRSA-N 485.559 5.412 0 50 JKAA C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C 12245469 MLHDRDJLAGBZAJ-GOSISDBHSA-N 476.577 5.283 0 50 JKAA COc1ccc(CSc2nnc([C@@H](Cc3ccccc3)NC(=O)C3CCCCC3)n2C)cc1 12329709 FICFPUZFIOWUKO-HSZRJFAPSA-N 464.635 5.096 0 50 JKAA CN(Cc1ccc2c(c1)OCCO2)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 14999221 BJJZLTQXWMHUAJ-UHFFFAOYSA-N 494.020 5.011 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2C)c(C)c1 15277281 BOSKJXKMEKDMBG-UHFFFAOYSA-N 472.614 5.811 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1sc2ccccc2c1Cl 16286300 AERKWDWWXYSKPW-UHFFFAOYSA-N 462.018 6.129 0 50 JKAA Cc1cccc(NC(=O)COc2nc(Cc3ccccc3)nc3sc4c(c23)CC(C)(C)OC4)c1 16384188 KAYQIWZBPWYKNN-UHFFFAOYSA-N 473.598 5.459 0 50 JKAA CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)c2c1 22752860 BNIQFAPHTLCOKN-UHFFFAOYSA-N 493.991 5.126 0 50 JKAA biogenic,in-vitro c1ccc(C[C@@H]2COC(c3cccc4c3oc3c(C5=N[C@H](Cc6ccccc6)CO5)cccc34)=N2)cc1 143527373 UMNQCKRUNPVGRM-DNQXCXABSA-N 486.571 6.362 0 50 JKAA COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1ccccc1C 230093265 BIJNJXGMFKUCCQ-UFPGJGBJSA-N 494.016 5.456 0 50 JKAA Cc1ccc([C@H](O)[P@](=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 239287520 CXJVPNVSOOKWQM-ZCBHLLGUSA-N 478.654 8.134 0 50 JKAA CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@H]1[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 252695254 XFIWQQAILDPLJC-FQDMBKAGSA-N 475.629 5.702 0 50 JKAA biogenic COC(=O)C[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]12C 257348835 JFWMQMQYQMZQHZ-WVGWCJONSA-N 476.654 5.318 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc3ccccc23)cc1 822982588 PBAFBNHEPQWVTR-UHFFFAOYSA-N 461.565 6.411 0 50 JKAA CCOC(=O)c1[nH]c2ccccc2c1-c1nc(-c2ccc(OC)cc2)c(-c2oc(C)cc(=O)c2O)[nH]1 1772491520 CVTKKVZMGMSGBU-UHFFFAOYSA-N 485.496 5.045 0 50 JKAA C[C@H](CCC(=O)NC[C@@H]1C[C@H]2C=C[C@H]1C2)[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 1857525629 QEOLYXWMRHYDGQ-YGQHAIGSSA-N 497.764 5.722 0 50 JKAA COc1cccc([C@H]2CCCN2c2nnc(-c3cnccn3)n2CC2(c3ccc(F)cc3F)CC2)c1 1875346407 CUMPGTZOQTZAFW-XMMPIXPASA-N 488.542 5.095 0 50 JKAA O=C(CN1CCC[C@@H]1Cc1ccc2ccccc2c1)N1CCc2sccc2[C@H]1c1cccs1 1875352611 NBVTUBHCIXALSE-LXFBAYGMSA-N 472.679 6.144 0 50 JKAA O=C(NCCc1nc(-c2ccccc2)n[nH]1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 2325872179 LFKHCPBDOJVRBU-UHFFFAOYSA-N 478.339 5.559 0 50 JKAA C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)CC(=O)Nc1ccc(OC(F)F)c(Cl)c1 2325879218 MYMLPSCIDCHILB-INIZCTEOSA-N 484.934 5.912 0 50 JKAA CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc5ccccc5o4)cc3n2)cc1 678531 VIWSIWXINSHFJP-UHFFFAOYSA-N 471.542 5.001 0 50 JKAA COc1cc(C(=O)Nc2cccc(NC(=O)c3cc(F)c(F)cc3Cl)c2)cc(OC)c1OC 717118 JZWLKNUJZAOEJT-UHFFFAOYSA-N 476.863 5.149 0 50 JKAA COC(=O)c1ccccc1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 825561 OKCOXLCXARPJPL-UHFFFAOYSA-N 474.826 5.107 0 50 JKAA CC(C)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1145481 PLLMDDDIAYSAGL-LJQANCHMSA-N 452.576 5.396 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c1 1145828 DNRZXLBQIDAHJC-UHFFFAOYSA-N 475.570 5.762 0 50 JKAA CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)/C=C/c4ccco4)c3)nc2c1 1157671 CURKYGGDFFNTAQ-JXMROGBWSA-N 465.962 6.391 0 50 JKAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1 1207111 RBOFTKKMMICHGE-UHFFFAOYSA-N 483.033 5.670 0 50 JKAA Cc1cccc(-c2cc(C(=O)Nc3ccc(C(C)C)cc3)c3cc(Br)ccc3n2)c1 2111298 CGASEKSAYBOPMR-UHFFFAOYSA-N 459.387 7.348 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3)c1ccc(F)cc1 2258363 YDLGIRJQBMKRDP-UHFFFAOYSA-N 470.978 5.703 0 50 JKAA CCN(CC)C(=O)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccc(C)cc1 2305962 RNIOLUKBVODJAD-JWGURIENSA-N 481.390 5.657 0 50 JKAA COc1ccc(/C=C2/N=C(c3ccccc3Cl)c3cc(Br)ccc3NC2=O)cc1 2314597 CNVGRDSTKZVUSG-CIAFOILYSA-N 467.750 5.942 0 50 JKAA Cc1ccc(C(=O)[C@@H](OC(=O)CCC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)cc1C 2593703 MJGGVUOTLQBAJQ-SANMLTNESA-N 483.486 6.208 0 50 JKAA COc1c(C)cc(Br)cc1C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C 2861160 RKNXYBDFTHNIBO-UHFFFAOYSA-N 451.324 5.061 0 50 JKAA O=C(Nc1ccccc1)N[C@@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3121474 WXSRKSDBGVFGDZ-CYBMUJFWSA-N 461.991 6.577 0 50 JKAA Cc1ccc(C2=C(c3ccccc3)Sc3nc(-c4ccccc4)c(Br)n3N2)cc1 5298018 PQFOOUAEWCGOCL-UHFFFAOYSA-N 460.400 6.796 0 50 JKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)/C=C/c1cc(Cl)cc(Cl)c1OC 9189844 XEBBSWAEDDSUMW-VMPITWQZSA-N 461.301 5.508 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3nccnc3c2)CC1 12036836 ABJKJADICBBDBT-SANMLTNESA-N 488.632 5.426 0 50 JKAA COc1ccc(CN2CCC(n3c(C)nc4cc(C(F)(F)F)ccc43)CC2)c(OC)c1OC 12246468 UPCHUFNNFPNBEK-UHFFFAOYSA-N 463.500 5.226 0 50 JKAA CC(C)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 13910258 FZSQPQGERLSIOR-SSEXGKCCSA-N 457.658 6.272 0 50 JKAA in-vitro COCCCN(Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3)C(=O)c1ccc(C)cc1 14980694 HFFUFBLVLXPWOQ-UHFFFAOYSA-N 474.582 5.679 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(-n3cccn3)c2)CC1 14993744 YMUDDIJOQXBAOA-NDEPHWFRSA-N 496.611 5.009 0 50 JKAA CO[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccccc1 16246932 DUJQUCGJTWBZFI-HXUWFJFHSA-N 465.358 5.120 0 50 JKAA O=C(O)[C@@H]1C[C@@H](Cc2ccc3ccccc3c2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 33369282 HPXDMRGFUGIIMV-PBBNMVCDSA-N 477.560 6.107 0 50 JKAA O=C1[C@@H](CCO)CCC1(CC/C=C/CSc1ccccc1)CC/C=C/CSc1ccccc1 43762906 FEFNTLBFKFNBOK-WHGIMCJESA-N 480.739 7.592 0 50 JKAA CC1(C)CC(O)=C[C@@]2(C1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 100729291 PRHICMFHGQFLPI-OFNKIYASSA-N 457.343 6.090 0 50 JKAA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 239090916 HKHQXBVGOCUPMG-QWQRAZBHSA-N 490.559 5.138 0 50 JKAA Cc1ccc([C@]23C[C@@H](C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)[C@H]3Oc2ccccc2)cc1 248077735 IXHRDQVXIDVSPC-RKYHASQBSA-N 488.587 6.124 0 50 JKAA CCc1ccc([C@](C)(c2ccc(OC(=O)[C@H]3C[C@@H]3C)cc2)c2ccc(OC(=O)[C@@H]3C[C@@H]3C)cc2)cc1 252004453 NXQFFRXFDWBLCC-GLFOTQQCSA-N 482.620 6.726 0 50 JKAA CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@H]1[C@H]1C(=O)N(c2cccc(O)c2)C(=O)[C@H]13 252694387 JZCAMJGYCFMTGT-FQDMBKAGSA-N 491.628 5.407 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@@H]3[C@@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@H]32)C1 257347396 GXAQRLICWHEFJU-VFVCHSJJSA-N 470.694 6.419 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)Nc2cccc3cccnc23)cc1F 1775965190 LVMIHXUCXMQJHQ-PKTZIBPZSA-N 492.554 6.368 0 50 JKAA Cc1ccc(CC(=O)NC[C@@H]2CN(C(=O)[C@@H]3CC[C@@]4(C3)CC4(F)F)Cc3ccccc32)cc1Cl 1875346710 MAIWAKZFMDRTEH-NYUJMHJJSA-N 486.990 5.259 0 50 JKAA CSc1ccccc1-n1nc(C[C@@H]2C[C@H]3CC[C@H]2C3)nc1-c1ccccc1COC1CCOCC1 2325840315 XENTYSQHWOWWBJ-FUDKSRODSA-N 489.685 6.331 0 50 JKAA CC(C)c1ccccc1-n1c(SC[C@@H]2CCC[C@]3(CCOC3)O2)nc2ccccc2c1=O 2325867083 KHCHFENJJJMZAN-AFMDSPMNSA-N 450.604 5.329 0 50 JKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccc(Cl)cc3)cc12 623977 FMERMOZREUAWSA-UHFFFAOYSA-N 451.700 5.596 0 50 JKAA biogenic C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1 828943 JSEFPRVBNKOFQY-HXUWFJFHSA-N 480.593 5.914 0 50 JKAA O=c1c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc2n1OCc1ccc(Oc2ccccc2)cc1 1109380 RFKHCKXQPJLVBF-UHFFFAOYSA-N 476.488 5.469 0 50 JKAA Cc1cccc(C)c1OCC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 1119872 RSKIQMVSJRGMCV-UHFFFAOYSA-N 492.531 5.914 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 1169164 KJSMFWWJPYHGFW-UHFFFAOYSA-N 456.995 5.353 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl 1174291 CIEMKFVKKADJEN-UHFFFAOYSA-N 467.694 5.257 0 50 JKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 1174816 ZWXWPPJARWTMJG-UHFFFAOYSA-N 456.358 5.163 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4Cl)cc3n2)cc1 1220386 XXWZRAGGQDNTBJ-UHFFFAOYSA-N 457.317 5.062 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCC[C@H]4c4cccnc4)c3n2)cc1 1425492 JIMMVIPBLRQVGB-NRFANRHFSA-N 465.479 5.486 0 50 JKAA Cc1ccc(-n2c(SCCc3ccccc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 1828632 LJVZLFHYTNRKFT-UHFFFAOYSA-N 478.661 6.911 0 50 JKAA CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(Cn5nc(C(F)(F)F)cc5C)nc4c23)C1 2799693 LPIKEAPRZKXPKP-CYBMUJFWSA-N 462.545 5.452 0 50 JKAA COc1ccc([C@@H](OC(=O)N[C@@H](O)C(Cl)(Cl)Cl)P(=O)(OC(C)C)OC(C)C)cc1 3185574 ZDGIJDUGLZAVLK-GJZGRUSLSA-N 492.720 5.152 0 50 JKAA COCCN(Cc1cc2cc3c(cc2nc1-c1ccc(Cl)cc1)CCC3)C(=O)c1cc(C)nn1C 11913547 TXNCGYDBXLAQNR-UHFFFAOYSA-N 489.019 5.375 0 50 JKAA Cc1ccsc1C(=O)N1CCC[C@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 12191422 LQQYPBZJZURPEG-VWLOTQADSA-N 488.697 6.367 0 50 JKAA COc1cc(/C=C/c2ccc3cccc(OCc4ccc(Cl)cc4)c3n2)cc(OC)c1OC(C)=O 12379973 AYZVFQMDGHLKSM-UKTHLTGXSA-N 489.955 6.580 0 50 JKAA COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccc(F)cc2)c(OC)c1 12416624 MHXYZEPEERXARQ-DEOSSOPVSA-N 458.493 5.120 0 50 JKAA O=C(CSc1nc(O)cc(=O)n1-c1ccc(Cl)c(Cl)c1)Nc1ccc2c3c(cccc13)CC2 15837163 KKHLAZQYAAJHAH-UHFFFAOYSA-N 498.391 5.228 0 50 JKAA Cc1ccc(C(=O)CSC2=NC(=O)/C(=C\c3ccc4c(c3)OCO4)N2c2ccccc2)cc1 19892648 GQMWQAFBONKWFQ-FYJGNVAPSA-N 456.523 5.084 0 50 JKAA CC(C)(Br)C(=O)c1ccc(Oc2ccc(C(=O)C(C)(C)Br)cc2)cc1 116199740 NLQYLAGTRCDBEY-UHFFFAOYSA-N 468.185 6.191 0 50 JKAA C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O 248342577 YLHQFGOOMKJFLP-LKVTVEBLSA-N 488.709 5.177 0 50 JKAA biogenic,in-vitro C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc2ncccc2c1)CC(=O)O3 254845277 ANCJBVFGWXAAGZ-FDDCHVKYSA-N 499.563 5.863 0 50 JKAA biogenic Cc1ccc2c([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(Cl)(Cl)Cl)c[nH]c2c1 1776002432 BERKMCFIQOJSPO-MRXNPFEDSA-N 452.190 5.520 0 50 JKAA CCOc1ccc(C(=O)CCC(=O)Nc2ccc(Cn3cnc4ccccc43)cc2)cc1OCC 1875257576 WGPLZIVOPYRYCE-UHFFFAOYSA-N 471.557 5.484 0 50 JKAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)Nc1ccc(OC)cc1OC)c1cccnc1 2325893506 XBUJTNSECKROFV-AREMUKBSSA-N 473.573 5.295 0 50 JKAA O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(Oc2ccccc2)cc1 676433 LBRNQQLMOQKVDA-UHFFFAOYSA-N 457.349 5.133 0 50 JKAA CCOc1ccccc1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccc(Br)cc2)cc1 937841 IYGCJYJKGLYJOW-MRXNPFEDSA-N 483.362 5.506 0 50 JKAA Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 1096486 VEGBQDIJOSNDLX-QYVZARNFSA-N 498.582 5.952 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(Cl)c1)N(Cc1ccc2c(c1)OCO2)C3=O 1123869 MRLIBRKXYXCGOZ-XMMPIXPASA-N 473.912 5.537 0 50 JKAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 1127804 UOADELQTJRBOKC-UHFFFAOYSA-N 482.911 5.745 0 50 JKAA COc1cccc(C(=O)COc2cccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2)c1 1153540 PVDORHFKHYBXMC-UHFFFAOYSA-N 456.281 5.064 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2C)cc1 1167967 LBMCSSDXXZFBGB-UHFFFAOYSA-N 487.419 5.208 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccccc3I)c3ccccc3n2)cc1 1192963 ZVRCZNGATACIRX-UHFFFAOYSA-N 480.305 5.767 0 50 JKAA COc1cc(NC(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)c(OC)cc1Cl 1217051 GGWATZQFQWJPMK-UHFFFAOYSA-N 490.869 5.646 0 50 JKAA Cc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1 2217841 UECNJILEEJTVCK-UHFFFAOYSA-N 498.530 5.904 0 50 JKAA CC1(C)Cc2nc3sc4c(SCc5ccc(Cl)cc5Cl)ncnc4c3cc2CO1 2265527 QSTSJNMLSKHYPF-UHFFFAOYSA-N 462.427 6.690 0 50 JKAA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc(Cl)cc1Cl 2314067 JFVGRDYDCFFOPE-UHFFFAOYSA-N 474.394 6.103 0 50 JKAA O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)NC1CCCCC1 2350153 UPEUPOJMHFKXDT-UHFFFAOYSA-N 460.024 5.743 0 50 JKAA Brc1ccc(OCc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)o2)cc1 2800725 QZHMSQDTZGAWMD-UHFFFAOYSA-N 487.317 5.065 0 50 JKAA O=C(CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)c1ccc(F)cc1 2862603 BEHBAFDXXIBRNG-UHFFFAOYSA-N 468.351 5.811 0 50 JKAA O=c1[nH]c(SCc2nc3c(Cl)cc(Cl)cc3c(=O)n2-c2ccccc2F)nc2ccccc12 6457478 JVJFVPATOPLHPH-UHFFFAOYSA-N 499.354 5.360 0 50 JKAA CC(C)Oc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)c1 8455314 KICWIJRMGJXGRZ-DEOSSOPVSA-N 475.442 5.110 0 50 JKAA Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1C12CC3CC(CC(C3)C1)C2 9614276 YLQHUFHYTIJOIW-UHFFFAOYSA-N 451.423 5.321 0 50 JKAA COc1cccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)c1OC 11881461 KWPOWOFCNLZCKL-QHCPKHFHSA-N 492.641 5.001 0 50 JKAA COc1cccc(CN2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)c1 12159683 MNJJLWJGYVQOKL-VWLOTQADSA-N 468.544 5.162 0 50 JKAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cccc3cccnc13)CC2 12191149 JKVIMGPRBJFRJR-WDYNHAJCSA-N 497.664 5.259 0 50 JKAA CCCCN1CCN(C(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)CC1 13321625 AKCQQRURMMFUBE-UHFFFAOYSA-N 452.396 5.222 0 50 JKAA COC(=O)c1ccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1 14999631 PMPUISNNALLLFZ-MHZLTWQESA-N 492.591 5.109 0 50 JKAA COc1ccc(CN(C)Cc2nc(C(c3ccccc3)c3ccccc3)no2)c2cccnc12 15074950 PXIJBLPGVJFGGV-UHFFFAOYSA-N 450.542 5.439 0 50 JKAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2C2CCCCC2)cc1 16474306 JIENRHVEBWVOHW-HSZRJFAPSA-N 467.541 5.113 0 50 JKAA CCc1c(C)sc(NC(=S)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c1C(=O)OC 20191521 SKKCPDBJYQWIBG-UHFFFAOYSA-N 477.055 5.729 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2c1 20407642 FTUFRMCCSFHMEB-UHFFFAOYSA-N 470.016 6.443 0 50 JKAA C[C@H]1CCc2c(sc(NC(=O)c3sc4cccc(F)c4c3Cl)c2C(=O)NC2CC2)C1 20562939 GIPVTXPIEJIEDY-JTQLQIEISA-N 462.999 6.025 0 50 JKAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@H]3c3cccs3)c2n1 21150666 JIURWQFYKZISIX-KRWDZBQOSA-N 454.502 5.381 0 50 JKAA Clc1ccc([C@H](c2ccccc2)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 22916540 ZHKWYPRSELVIIG-RNPORBBMSA-N 487.474 7.490 0 50 JKAA in-vitro CC(=O)Nc1ccc(CN2CCC[C@@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)cc1 23338964 SXIOCTCEPIKTDD-HSZRJFAPSA-N 481.575 5.683 0 50 JKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 25581994 UKKSAVQEZUSJAA-LADGPHEKSA-N 467.794 6.907 0 50 JKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc4c(c3)OCO4)n2)c(O)c1 39959737 KCOBFZVWMFVSSY-IBGZPJMESA-N 477.567 5.670 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OC(F)(F)F)cc2)C(=O)N1c1ccc(Cl)cc1 137907383 ZYRXTCLITDHOAN-PCCBWWKXSA-N 488.849 5.290 0 50 JKAA C[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 221952984 IGPMHNNKMJZQOK-IFDDWVOESA-N 469.006 5.834 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc4ccccc34)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Cl)c1 229954776 MJOIKRDLSPNTGC-ISJGIBHGSA-N 454.913 5.544 0 50 JKAA Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]32)c2ccc(C)cc2)cc1 245226860 PBEACXMHKYNMPI-CDORBJOZSA-N 475.544 5.425 0 50 JKAA C[C@@H]1CCN2c3cc(Cl)ccc3CC3(C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)[C@H]2C1 248333788 KNFUOTWIWJKHHF-KBMIEXCESA-N 499.998 5.687 0 50 JKAA CN(Cc1ccc(-c2ccc(Cl)cc2)o1)Cc1nnc(SCCOc2ccccc2)n1C 299759586 NGXPVZVWIIOMGP-UHFFFAOYSA-N 469.010 5.532 0 50 JKAA COc1ccc(-c2noc([C@H](NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)C(C)C)n2)cc1 334161514 BLPNYDASFBFKTC-XMMPIXPASA-N 491.975 6.105 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)Nc2nnc(C)s2)cc1C 1857798605 QNSKXFOMTAFUTR-RTWAWAEBSA-N 473.602 5.539 0 50 JKAA CCc1oc2ccccc2c1Cc1nc(-c2ccnc(Cl)c2)nn1[C@H]1CCOC2(CCCC2)C1 1875348520 UIQZNLRDTAFTRM-IBGZPJMESA-N 477.008 6.557 0 50 JKAA Brc1cccc2c(-c3noc(-c4ccccc4COC4CCOCC4)n3)nccc12 2325776718 PHPAARVGXXSXKG-UHFFFAOYSA-N 466.335 5.410 0 50 JKAA C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccc2ccn(C)c2c1 2325861935 DANNNEUGLDFBMB-HXUWFJFHSA-N 486.579 5.524 0 50 JKAA Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)c1 678853 NEBSLBCYEGFSEF-UHFFFAOYSA-N 458.370 5.681 0 50 JKAA O=C(CSc1nnc(COc2cccc3cccnc23)n1-c1ccccc1)c1ccccc1 832574 MBWJSTUNKWXYFD-UHFFFAOYSA-N 452.539 5.370 0 50 JKAA COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 1050132 DFKKAKLYGYPGGM-UHFFFAOYSA-N 471.749 5.086 0 50 JKAA Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)c2c1 1074135 IUDCKVOCFFJXMK-UHFFFAOYSA-N 475.596 6.336 0 50 JKAA COc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1174286 PPNZWHOCPNSYQE-UHFFFAOYSA-N 493.412 5.453 0 50 JKAA CC(C)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 1476578 HJRYNYMRQNAMPI-UHFFFAOYSA-N 463.994 5.837 0 50 JKAA CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2cc1OCc1ccc(C(F)(F)F)cc1 1771990 CZFCSQAEUJIUPC-UHFFFAOYSA-N 495.522 7.538 0 50 JKAA biogenic O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccccc2)nc2ccccc12 1795896 HMTRBVUBZDRDQO-UHFFFAOYSA-N 486.578 5.411 0 50 JKAA CCOc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2cccnc2)cc1 1819952 ZSEQYCTYDKQTAJ-UHFFFAOYSA-N 457.386 6.327 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccc(Cl)cc2)cc1 1828718 CFSFTPGTUNYOTM-UHFFFAOYSA-N 485.396 5.981 0 50 JKAA Cc1cc2c(cc1C)N(C(=O)CSC1=NCCS1)C(C)(C)c1ssc(=S)c1-2 1901632 GJSWAGLSUUXISU-UHFFFAOYSA-N 452.717 6.241 0 50 JKAA aggregator CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1 2052364 SXULWXHFQFIFMS-UHFFFAOYSA-N 482.030 6.531 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)sc2c1CCCC2 2768762 SAUSINJSGGIMKA-UHFFFAOYSA-N 467.616 5.300 0 50 JKAA Cc1nn(C)cc1NC(=O)c1sc2c(Br)ccc(OC(F)F)c2c1Cl 2796991 LUJASCVYKHELRL-UHFFFAOYSA-N 450.692 5.213 0 50 JKAA Cc1ccc(-c2csc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)n2)cc1 2825431 OSEFBYIIPPGHRL-UHFFFAOYSA-N 466.813 5.661 0 50 JKAA CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 2872093 RZDNJMAUVDRTCT-UHFFFAOYSA-N 479.631 5.348 0 50 JKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 2875858 JJIGRGHHJLUVBZ-SFHVURJKSA-N 470.978 5.172 0 50 JKAA Cc1ccc(Nc2nc(-c3ccc(OCc4ccc(Br)cc4)cc3)cs2)cc1 2893124 ZDWVRNAMNBMEKN-UHFFFAOYSA-N 451.389 7.204 0 50 JKAA Cc1ccc(N[C@H](NC(=O)c2ccccc2I)C(Cl)(Cl)Cl)c(C)c1 3137389 YTUKHVRZFXTCIV-MRXNPFEDSA-N 497.591 5.446 0 50 JKAA O=C(Nc1ccc(I)cn1)c1ccc(-c2ccc(Cl)cc2Cl)o1 6456755 MFLTZWZRNPUAPZ-UHFFFAOYSA-N 459.070 5.505 0 50 JKAA COc1cccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)c1 9361348 XJGKAQFJTOBXAN-UHFFFAOYSA-N 497.041 5.963 0 50 JKAA Cc1cc(=O)c(C(=O)NC[C@@H]2CCCO2)c2n1-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 11910973 OLKORPCFGCJTSK-UWJYYQICSA-N 487.046 5.159 0 50 JKAA Cc1ccc(OC(F)F)c(NC(=O)c2sc3nc(C(F)F)cc(-c4ccccc4)c3c2N)c1 13959883 BHIRQIKMTBTZRZ-UHFFFAOYSA-N 475.467 6.645 0 50 JKAA O=C(c1ccc2ccccc2n1)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 14992065 XTFBXGPPYCWJFR-XMMPIXPASA-N 472.610 5.739 0 50 JKAA CCc1c(C(=O)N2CCC[C@H](c3ccccc3)CC2)c(=O)cc(C)n1Cc1ccccc1OC 14992239 NVHLTJKNNSHWDS-QHCPKHFHSA-N 458.602 5.186 0 50 JKAA O=C(Cc1ccsc1)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 14992863 UJDFUBVINKLRQG-XMMPIXPASA-N 498.044 5.980 0 50 JKAA O=C1CC[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)CCN1Cc1ccc(F)cc1F 20453530 HDXLRFVHHUJCDD-HHHXNRCGSA-N 489.610 5.253 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)n2ccc(C(=O)c3ccccc3)cc12 25584460 SGXLLBCYJDIIEX-UHFFFAOYSA-N 466.320 5.885 0 50 JKAA CCCCCCCCCCCCCCCCCCc1cc(Br)sc1Br 221851338 ZKEZVCBCCSWUTA-UHFFFAOYSA-N 494.421 10.077 0 50 JKAA Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 238899877 HEFWBRVSCFCCMX-YTQSOXLISA-N 497.085 6.163 0 50 JKAA CCOC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@H]([C@@H](C)CCC(=O)OC)CC[C@@H]32)C1 257347945 ZVEMQMLASDHXDY-GORUJPRUSA-N 490.637 5.134 0 50 JKAA CC(C)C[C@@H](CCO)CNc1cc(C(=O)N2CCC[C@@H]2c2cccc(C(F)(F)F)c2F)ccn1 1875360733 IEAWEEFTGCLFLU-DYESRHJHSA-N 481.534 5.673 0 50 JKAA O=C(c1cc(-c2cccs2)nc2onc(C3CC3)c12)N1CCC(n2c(O)nc3ccccc32)CC1 2325708513 MZYZHRWTDLGWBY-UHFFFAOYSA-N 485.569 5.361 0 50 JKAA CCc1ccccc1N(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 1112595 MWWGITYQOYLESR-UHFFFAOYSA-N 460.958 5.184 0 50 JKAA O=C(Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1)c1cccs1 1126431 GOBKQBPQXOUPKR-HDLCADABSA-N 477.541 5.364 0 50 JKAA O=C(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Oc1ccc(-c2ccccc2)cc1 1142311 OLWUIWDIZSBGAG-AGTZKDDFSA-N 485.539 5.151 0 50 JKAA Cc1ccc(C(=O)Oc2cccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c2)cc1 1161629 PJVOBEPZNSXQCE-QYVZARNFSA-N 485.539 5.611 0 50 JKAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1 1180584 NSVKCQRHGLWZFM-UHFFFAOYSA-N 481.961 5.601 0 50 JKAA Clc1ccc(CSc2nnc3c(n2)O[C@@H](c2c[nH]nc2-c2ccccc2)Nc2ccccc2-3)cc1 1409676 GKVMIFAYPZJVAF-DEOSSOPVSA-N 498.999 6.378 0 50 JKAA Cc1ccc(-c2nnc(Sc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc23)cc1 2191558 QDMSZRKUMYLOFS-UHFFFAOYSA-N 456.655 8.057 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCCC3)c1ccccc1 2273728 VPZVOBCGPVSHSZ-UHFFFAOYSA-N 460.624 5.750 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1sc2cc(Cl)ccc2c1Cl 2697095 HTNPAYUDGMFVLR-UHFFFAOYSA-N 469.415 5.635 0 50 JKAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c1 2831168 ALFGZPFEPPGJNG-UHFFFAOYSA-N 468.804 5.358 0 50 JKAA Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3cc(Cl)sc3Cl)nc2s1 2877393 GYQUKSUMMIAQMG-UHFFFAOYSA-N 471.412 5.751 0 50 JKAA O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)Nc1nccs1 2971972 TTXAMLBSYNSKSG-UHFFFAOYSA-N 460.993 5.389 0 50 JKAA Cc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NC4CCCCC4)cc32)c1 3040751 WDNGUEQQIDWYSL-UHFFFAOYSA-N 456.611 6.369 0 50 JKAA O=C(NC1CCCCC1)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2F)cc1 8590213 CYGQNRRKEWFAOX-UHFFFAOYSA-N 474.605 5.974 0 50 JKAA CC(=O)c1c(C)cc(C)c(CSc2nnc(NC(=O)c3ccccc3Br)s2)c1C 9833608 XALHQEUWZUNLDH-UHFFFAOYSA-N 490.448 5.973 0 50 JKAA C[C@@](CNC(c1ccccc1)c1ccccc1)(NS(=O)(=O)c1ccccc1)c1ccccc1 12383516 ZAJOSUSKKUEFRA-NDEPHWFRSA-N 456.611 5.260 0 50 JKAA CN(Cc1ccc(OC2CCN(C(=O)CC3CCCC3)CC2)cc1)Cc1cc2ccccc2s1 12455156 GSCKOOPDHFXFOA-UHFFFAOYSA-N 476.686 6.483 0 50 JKAA CCCCN(Cc1ccccc1)C(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14990086 JTJPFUOEVOZIHC-UHFFFAOYSA-N 463.622 5.032 0 50 JKAA CN(Cc1cccc(OC2CCN(C(=O)c3ccc(-c4cccc(F)c4)cc3)CC2)c1)Cc1ncc[nH]1 15067630 PDVFEGQSJUVDAJ-UHFFFAOYSA-N 498.602 5.531 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccc(Br)cc32)cc1 19800564 XIZWMRYTTKXRGR-URXFXBBRSA-N 460.331 5.106 0 50 JKAA CCCCCC[C@H](Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)C(=O)O 40393729 FQMPYBCEABTPIK-NRFANRHFSA-N 470.038 6.925 0 50 JKAA in-vitro COC(=O)c1sc2nc(CN(C)Cc3cccs3)ccc2c1NC(=O)c1ccc(C)cc1C 64053711 SAOOVJWSUGKAPR-UHFFFAOYSA-N 479.627 5.646 0 50 JKAA CC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 100684564 DVEXRUJJXLNOLZ-UQLKUDODSA-N 496.412 5.973 0 50 JKAA C[C@]1(O)CC(=O)[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)[C@H]1C(=O)c1ccccc1 239297012 DOMKDVRQFVLOLZ-HKQJZWTQSA-N 491.381 5.255 0 50 JKAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(C(C)C)cc2)cc1OC 263585293 HBEWZVRNUZUHSZ-LJQANCHMSA-N 486.520 5.747 0 50 JKAA biogenic COC(=O)[C@H](CC(=O)c1ccc2ccccc2c1)c1cc(=O)oc2cc(OC)c(Cl)cc12 1775970797 CULOTPZFEUATPS-LJQANCHMSA-N 450.874 5.138 0 50 JKAA Fc1cc(Cl)cc(-n2nc(Cc3ccccc3F)nc2[C@@H]2C[C@@H]2c2nc(C(F)(F)F)no2)c1 1875348676 YRUQFPVBEOFAJV-CABCVRRESA-N 481.812 5.463 0 50 JKAA CC(=O)Nc1cccc(-n2nc(C3CCCCCC3)nc2[C@@H]2CN(Cc3ccccc3)C[C@H]2C)c1 1875348710 ZRGZZMSYRXTCSR-JIPXPUAJSA-N 471.649 5.899 0 50 JKAA Cc1c(C(=O)Nc2ccc3nc(-c4ccccc4)[nH]c3c2)nnn1-c1cccc(Br)c1 1875352074 SJEBIRYVWUMTJO-UHFFFAOYSA-N 473.334 5.134 0 50 JKAA COc1ccc([C@H]2CCCN2C(=O)N[C@@H]2CCCN(c3ccc(Cl)cc3Cl)C2=O)cc1OC 2325828409 GHYHREBQKLZDCI-RTBURBONSA-N 492.403 5.053 0 50 JKAA O=C(c1ccc(-n2ncc3ccccc32)c(Cl)c1)N1CCCc2cccc(OC(F)F)c21 2325862477 VTVPJKBSMHQMSK-UHFFFAOYSA-N 453.876 5.873 0 50 JKAA CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(C)c(C)c4)cc2)C3=O)cc1 793760 BASICBAZMDIHFR-UHFFFAOYSA-N 492.531 6.647 0 50 JKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc3ccccc3c2)ccc1Cl 1057556 UWPZHYWDTBJDTR-UHFFFAOYSA-N 450.947 5.855 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=S)Nc2ccccc2Oc2ccccc2)c(C(=O)OC)c1C 1121275 MONWQPHTXNLWTD-UHFFFAOYSA-N 497.642 5.926 0 50 JKAA CCn1c(SC[C@@H](O)Cn2c3ccccc3c3ccccc32)nnc1-c1ccc(OC)cc1 1182837 IHUZEOQYABMFIH-IBGZPJMESA-N 458.587 5.235 0 50 JKAA CCOc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 1184538 FUZLQZSBRAKZQK-INIZCTEOSA-N 481.232 5.151 0 50 JKAA COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)Nc2ccccc2)cc1OC 1443360 XAKGNXVMVWOOSD-VWLOTQADSA-N 464.587 5.066 0 50 JKAA biogenic CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(-c2ccccc2)c1C 1445878 WUQZVCLHXXTLDG-UHFFFAOYSA-N 455.532 5.178 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Oc1ccc2c(C)cc(=O)oc2c1 1787297 YJBAVKXNFGIHGE-INIZCTEOSA-N 477.538 5.413 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)c1ccc(F)cc1 1827880 ZVAWEVPRCVOFGM-UHFFFAOYSA-N 485.005 6.094 0 50 JKAA O=S(=O)(c1cccc(SCc2ccccc2)c1)c1cccc(SCc2ccccc2)c1 2023303 OQKHANGNUHIWKH-UHFFFAOYSA-N 462.661 7.104 0 50 JKAA O=c1oc2ccc(Br)cc2cc1-c1csc(Nc2ccc(Br)cc2)n1 2186955 YKRSNQBLQSNJRC-UHFFFAOYSA-N 478.165 6.185 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)cc1Cl 2208863 WBKATJVJOVXOLQ-UHFFFAOYSA-N 479.989 6.209 0 50 JKAA COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)cc2C1=O 2352952 LKKSERDCWGSECD-UHFFFAOYSA-N 464.905 5.017 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nc2sc3c(c2c1=O)CCCC3 2371970 GCBGNGDCGKTMGI-UHFFFAOYSA-N 478.039 5.058 0 50 JKAA Cc1ccc(/C=C2/N=C(SCC(=O)Nc3cccc4ccccc34)N(CC(C)C)C2=O)s1 2785945 DIPZHUCDYBMFKN-LPYMAVHISA-N 463.628 5.777 0 50 JKAA Cc1ccc(OCCSc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 2824359 ATHGXCWDVAGXTK-UHFFFAOYSA-N 455.392 5.968 0 50 JKAA Cc1cccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2-c2ccccc2)c1 2851713 TYAWVNYEZXKBLW-UHFFFAOYSA-N 464.388 5.980 0 50 JKAA COc1ccc(CN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(SC)cc2)cc1 2862150 PMCCUEJOOSJFNS-RUZDIDTESA-N 471.578 5.886 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccc(F)cc2)cc1 2874726 GOSLYODUOYZLTD-UHFFFAOYSA-N 476.957 5.020 0 50 JKAA COc1ccc(NC(=O)c2ccccc2NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 2876910 SUBVIBKIGZIYKA-SANMLTNESA-N 468.578 6.420 0 50 JKAA O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc(OCc2ccccc2)cc1 2880762 RDHOXBBLNBMWDC-UHFFFAOYSA-N 462.505 6.516 0 50 JKAA O=C(COc1ccc2ccccc2c1)Oc1ccc2ccccc2c1CNC(=O)c1ccccc1 2885464 KCKHSXYEANBHAO-UHFFFAOYSA-N 461.517 5.907 0 50 JKAA Cc1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(C)cc5)cc4)CCCC3)cc2)cc1 4256516 QSGFORCRYJBRMH-UHFFFAOYSA-N 490.599 7.602 0 50 JKAA O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)[C@@H]1COc2ccccc2O1 8828089 VNWYFZMTQLOFIU-KRWDZBQOSA-N 454.857 5.185 0 50 JKAA CCn1c(Sc2c(-c3ccccc3)c3ccccc3[nH]c2=O)nnc1-c1ccc(Cl)c(Cl)c1 8867252 CLJIZBYXMVLCTG-UHFFFAOYSA-N 493.419 6.932 0 50 JKAA Cc1cccc(C)c1NC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 9203126 ZWDIEJDGUNYBIF-SVDFFXBZSA-N 492.619 5.549 0 50 JKAA Cc1ccc([C@H](NC(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C2CC2)c2ccncc2)cc1 11911177 PWNLCGFVGDDWSY-VWLOTQADSA-N 476.540 5.023 0 50 JKAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCCC[C@@H]4c4cccnc4)c3C3CC3)n2)c(C)s1 12049007 JAAXGPDGAADHNN-XMMPIXPASA-N 484.629 5.647 0 50 JKAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4ccccc4SC)c(C)o3)cc2)o1 12190699 YPLRZMNYBLITNX-UHFFFAOYSA-N 491.569 5.294 0 50 JKAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)c1c(F)cccc1Cl 12218862 DRDQPMSEYAJCFK-ZDUSSCGKSA-N 475.973 5.502 0 50 JKAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(NC[C@H](C)c3ccccc3)cnc2n1C 14743919 YBKIUEAFTQGGSB-IBGZPJMESA-N 470.573 5.147 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(F)cc2)CC1 14882644 ZUMGEJRWCJDJOZ-MUUNZHRXSA-N 457.593 5.349 0 50 JKAA O=C(c1ccoc1)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 14987751 OONVRWRPXFQHKU-UHFFFAOYSA-N 458.602 5.418 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN12 15227274 KPGACXOSHLYONZ-REWPJTCUSA-N 467.750 5.855 0 50 JKAA COc1ccc(-c2nc(N(C(=O)Cc3ccccc3)c3cccc(Cl)c3Cl)sc2C)cc1 16286083 FQPFMEQQSRVPLZ-UHFFFAOYSA-N 483.420 7.341 0 50 JKAA Clc1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c1 19881082 WJRCSDSEKBVLBU-RBBKRZOGSA-N 474.185 6.998 0 50 JKAA O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 22023404 LOCXAMUTZVCYMS-DEOSSOPVSA-N 469.566 5.512 0 50 JKAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(N3CCN(C4CCCCC4)CC3)CC2)c1 23159078 RJPYYRBEVIQFTN-UHFFFAOYSA-N 488.720 5.567 0 50 JKAA O=C(NCCCCCCNC(=O)NCc1cccc2ccccc12)NCc1cccc2ccccc12 25693690 HRTJNMJWXVKQFI-UHFFFAOYSA-N 482.628 5.852 0 50 JKAA CCCCNC[C@@H](O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 100054860 YLBUTQNEBVPTES-PLAATIRISA-N 472.843 7.639 0 50 JKAA world CCn1c(=O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(O)c2ccccc21 100658131 UWTITABITXKKKR-UHFFFAOYSA-N 455.539 5.564 0 50 JKAA Cc1nc(C2=C(O)CN(C[C@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)C2=N)sc1C 229705221 IWXOTONGGWOSBA-GHPJVDHGSA-N 477.718 7.156 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(OCc4ccccc4)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1 230021791 KPTSLMXGOYHPKY-UPRLRBBYSA-N 476.532 5.317 0 50 JKAA CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CC[C@@H](Cc3ccccc3)C[C@H]12 247993523 BXOSRZUUOMOPFB-DETITRACSA-N 470.016 6.133 0 50 JKAA COc1ccc(OC)c2c1[C@H](c1cccc(NC(=O)[C@]3(C)CC3(Cl)Cl)c1)O[C@H]1CCCC[C@H]21 252430966 WGDMZWOWVWTFKZ-DWYHVSQESA-N 490.427 6.372 0 50 JKAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N3CCCC[C@H]3c3cccnc3)ccc12 253395589 AMLONGPHKYYLQR-SANMLTNESA-N 482.580 5.528 0 50 JKAA biogenic CC(=O)OC1=C2C(=CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@H](C)OC(C)=O)[C@@]2(C)C1 254401877 BTYALRODHXHJKS-QZEWKPBXSA-N 458.595 5.260 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(OC(C)=O)C1 254524828 VYERIIQUXVESKN-GMRJDBMJSA-N 498.748 7.667 0 50 JKAA CC(C)CCC[C@@H](C)[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 257348191 CBBTWAWCVXJVTL-BRKVWLPFSA-N 468.744 7.296 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)COc2cccc(C)c2C)cc1 822982565 CAVUXIGNINQPGP-UHFFFAOYSA-N 469.585 5.640 0 50 JKAA O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cc(-c2ccc(Br)cc2)on1 1775975201 GCXQFCGOPLHWOM-UHFFFAOYSA-N 467.294 5.966 0 50 JKAA CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 1848443714 RQBNSDSKUAGBOI-ZFLFIIFKSA-N 460.743 6.741 0 50 JKAA CN(CC(=O)NCc1ccc(Nc2cc(C(F)(F)F)ccn2)cc1)c1nc2ccccc2s1 1875318865 XJWREQXGSJZIJR-UHFFFAOYSA-N 471.508 5.206 0 50 JKAA CCCC[C@H](CC)CC(=O)NC[C@@]12CCC[C@H]1N(c1nc3c(C)c(C)ccc3s1)CCC2 1875336848 OEBDWBIJLXINTJ-AIUHUKMKSA-N 455.712 6.775 0 50 JKAA O=C(NCc1ccncc1)Nc1cccc(NC(=O)c2ccc(-n3ccc4ccccc43)cc2)c1 1875352573 LZZLJQWRSKMQMX-UHFFFAOYSA-N 461.525 5.600 0 50 JKAA Cc1ccc(C)c(NC(=O)c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)c1 936544 UXGGXOMDBRDZFA-UHFFFAOYSA-N 476.882 6.245 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1 939277 MBXBAQKGWCXTKR-UHFFFAOYSA-N 469.364 5.245 0 50 JKAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(Cl)cc2Cl)cc1 1058364 RPJDEIPSCLHMFX-RUZDIDTESA-N 465.380 6.661 0 50 JKAA biogenic COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)COc1ccc(Br)cc1 1065341 RCWQDBVVXSBUBI-UHFFFAOYSA-N 480.314 5.249 0 50 JKAA Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3)nn12 1066298 PYLQKQRPRMICCI-UHFFFAOYSA-N 470.341 5.980 0 50 JKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)c1 1074162 VFEPDXQAAREJAF-UHFFFAOYSA-N 476.330 5.407 0 50 JKAA CC[C@H](Sc1nc2ccc(NC(C)=O)cc2s1)C(=O)Nc1ccc(Br)cc1 1112996 BETVTFCBBYVXOG-INIZCTEOSA-N 464.410 5.527 0 50 JKAA CCc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)cc1 1118634 JTWKVFHJWFREDK-UHFFFAOYSA-N 481.426 5.108 0 50 JKAA COC(=O)c1c(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)sc2c1CCC2 1776789 CRGCWMKYQOFISM-WYMLVPIESA-N 463.555 5.263 0 50 JKAA O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl)c1cc(Cl)cc(Cl)c1O 1813822 VSNGHNOLUXGRNF-UHFFFAOYSA-N 493.173 8.204 0 50 JKAA O=C(COC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Cl)c(Cl)c1 1840295 HPXSQZMCFVYLHX-UHFFFAOYSA-N 453.281 5.750 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)sc2c1CCCC2 2082387 MBXUUFABLHAMCW-UHFFFAOYSA-N 483.014 6.596 0 50 JKAA CCCCOc1ccc(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)cc1 2114798 BXYXAPSLXBLKQV-UHFFFAOYSA-N 464.487 7.352 0 50 JKAA Cc1c(N(C(=O)c2cc(-c3ccccc3)nc3ccccc23)C(C)C)c(=O)n(-c2ccccc2)n1C 2464394 VRURQRHJYXJLIT-UHFFFAOYSA-N 476.580 5.755 0 50 JKAA Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1 2779177 QYFDAXASXZSVLT-UHFFFAOYSA-N 481.446 5.198 0 50 JKAA CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CC[C@@H](C)C2 2805939 AFOFGSJVJCABMZ-DYVFJYSZSA-N 484.445 6.541 0 50 JKAA Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)n2-c2ccccc2)c1 2891119 XMFBFLXZLZJKBL-UHFFFAOYSA-N 479.403 5.736 0 50 JKAA Cc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cc(C(C)(C)C)cc(C)c2C)cc1 6270381 IRPDEFQAWBEDMM-UHFFFAOYSA-N 450.604 5.962 0 50 JKAA CCOC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(NC(=O)Nc2ccc(CC)cc2)c1 8583291 JTKZDPVSWNHKAH-UHFFFAOYSA-N 490.579 5.535 0 50 JKAA CCOC(=O)c1sc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)nc1C 8767512 PVSUIWYXTZRVGQ-CCEZHUSRSA-N 458.543 5.133 0 50 JKAA O=C(CSc1nccn1Cc1ccccc1)Nc1ncc(C23CC4CC(CC(C4)C2)C3)s1 8846533 KSBGIZACCNDMDU-UHFFFAOYSA-N 464.660 5.587 0 50 JKAA O=c1[nH]c2ccc(Br)cc2c(-c2ccccc2)c1C1=NN[C@H](c2ccc(F)cc2)C1 8989789 ODKVZYQDVANODD-FQEVSTJZSA-N 462.322 5.535 0 50 JKAA COc1ccc(CN(C)C(=O)CC[C@]2(Cc3ccc(-c4ccccc4)cc3)CCC(=O)N2)cc1OC 12050546 IZJBFOJETKMQPG-PMERELPUSA-N 486.612 5.001 0 50 JKAA CN(Cc1ccc(OCC[C@@H]2CCCCN2C(=O)c2cccc(Cl)c2)cc1)Cc1cccs1 12158902 LEDBOLWAOKFVDL-DEOSSOPVSA-N 483.077 6.497 0 50 JKAA CC[C@H](NC(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1)c1cccs1 12282023 FFCBEUJDTACGKZ-FZMZJTMJSA-N 491.997 5.262 0 50 JKAA CC(C)N1CCN(c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1 13831249 LQEOPHGPHCWOAC-UHFFFAOYSA-N 472.610 5.741 0 50 JKAA in-vitro COc1cc(CN(C(=O)c2ccc(C(F)(F)F)cc2)C2CC2)ccc1OCc1ccc(F)cc1 14966890 HWVKCSWWHXOFFR-UHFFFAOYSA-N 473.466 6.237 0 50 JKAA Cc1nc(C(=O)N2CCOc3c(O)cc(-c4ccc5sc6ccccc6c5c4)cc3C2)cs1 14992765 AYPIVFVMXOOUOH-UHFFFAOYSA-N 472.591 6.227 0 50 JKAA CC(=O)N1CCN(c2nc3ccc(C)cc3cc2CN(CCC2=CCCCC2)C(=O)C(C)C)CC1 15003958 BWSOJQWDDOMTRS-UHFFFAOYSA-N 476.665 5.087 0 50 JKAA Cc1cccc(N[C@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c1 19912423 CFBLDXBBUKZARF-OAHLLOKOSA-N 483.564 5.138 0 50 JKAA Cc1cc(C)n(Cc2cccc(NC(=O)c3cc4c(C(F)(F)F)nn(-c5ccccc5)c4s3)c2)n1 20617705 MBJRFLNSGHHSHO-UHFFFAOYSA-N 495.530 6.220 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 25577709 HJXLAWIYMSCVAB-PXDATVDWSA-N 485.367 6.262 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 25579279 ABQQBECRCWWZNQ-OFVILXPXSA-N 495.373 5.717 0 50 JKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc4c(c3)OCO4)n2)cc1 35325396 WYBBICKVPWEIJD-FQEVSTJZSA-N 461.568 5.965 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1 35629890 CGPPZFQDBBUTIE-HOYKHHGWSA-N 494.588 5.016 0 50 JKAA COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)ccc1OCc1cccc(Cl)c1 195529475 VMLMMWGSJCHEAD-UYBDAKEGSA-N 486.058 6.330 0 50 JKAA C[C@@H]1CCCC[C@H]1n1c(SCC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)nnc1-c1cccnc1 241644695 PSTLOOUJBUBUAS-DNRQZRRGSA-N 489.689 6.011 0 50 JKAA Cc1nc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2cccc(C(=O)O)c2)N3)oc1C 252021491 YSEYIDAXQSRKGV-LBSWEZJRSA-N 493.585 5.087 0 50 JKAA CC1=CC[C@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H](O)[C@H](C)CCC1 604980548 XOZIUKBZLSUILX-KZRCJNHMSA-N 491.694 5.266 0 50 JKAA Cc1ccc([C@@H](NC(=O)[C@H](C)n2ccnc2-c2ccccc2)c2cccc(S(C)(=O)=O)c2)c(C)c1 2325828205 AWWBKWSSHNTRJR-LVXARBLLSA-N 487.625 5.037 0 50 JKAA Cc1ccc2cccc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)s3)c2n1 2332237407 XTYUOFXYMCGRLX-NTCAYCPXSA-N 470.985 6.763 0 50 JKAA COc1ccc(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)cc1COc1ccc(Br)cc1 655252 CNNVWONRSNMQMK-UHFFFAOYSA-N 499.792 6.101 0 50 JKAA COc1cc(NC(=O)c2sc3ccccc3c2Cl)c(OC)cc1NC(=O)c1ccccc1 1124777 QVGYHARPVTVDRL-UHFFFAOYSA-N 466.946 6.077 0 50 JKAA CCCCOc1ccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1 1847005 NIBGZCUQUKXZLA-UHFFFAOYSA-N 466.301 7.850 0 50 JKAA O=C(N[C@@H](c1ccccc1)c1ccc(Br)cc1)C(c1ccccc1)c1ccccc1 2299712 PWOXBWXGMTYUPN-SANMLTNESA-N 456.383 6.487 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3cccc(C(=O)O)c3)c3cc(Br)ccc3n2)cc1C 2759946 GJAFMWXTOPTRJT-UHFFFAOYSA-N 475.342 6.232 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1nc2ccccc2s1 2876033 BYNZAQUPZJGIBZ-UHFFFAOYSA-N 492.029 5.852 0 50 JKAA O=C(Nc1ccccc1)[C@@H](C(=O)c1ccccc1)[C@H](SCc1ccccc1)c1ccccc1Cl 2896789 GCVZSJSXLWJFIB-XTEPFMGCSA-N 486.036 7.452 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)ccc3o2)c1 2983902 PQIZJKXOMIXQPC-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(Cl)cc1Cl 3028388 NHEPGMKNQDQHSW-UHFFFAOYSA-N 454.140 6.805 0 50 JKAA CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 3144105 BCRQKRWBAUJAEA-FQEVSTJZSA-N 467.518 5.430 0 50 JKAA biogenic CC(C)(C)[C@H]1CC[C@H]2OCCOCCO[C@H]3CC[C@@H](C(C)(C)C)C[C@H]3OCCOCCO[C@@H]2C1 4134383 SHJRQDXUSZYABF-WQFLLUORSA-N 484.718 5.266 0 50 JKAA Cc1ccc(C(=O)c2c(C(=O)OC(C)C)c(C(=O)OC(C)C)c3c4ccccc4ccn23)cc1 4542398 QEDRDWVZDOUSCH-UHFFFAOYSA-N 457.526 5.762 0 50 JKAA CCCC[C@H](CC)C[C@H](CC)COCCN(C)CCOC[C@@H](CC)C[C@H](CC)CCCC 5298580 SBJNERILXQKELG-CRNKYVSFSA-N 455.812 8.217 0 50 JKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1OC 6427801 SJVYJMDDPPQRJK-OAHLLOKOSA-N 492.373 5.568 0 50 JKAA COc1cc([C@H]2C(=O)N(C3CCCCCC3)CC(=O)N2CCC2=CCCCC2)ccc1OC(C)C 8583279 VYXNBTPTDGIVDS-NDEPHWFRSA-N 482.665 5.808 0 50 JKAA Cc1c(NC(=O)Nc2ccc(Br)cc2F)sc2nc3n(c(=O)c12)CC[C@H](C)CC3 8605166 QCSMFXJPMQNEEP-SNVBAGLBSA-N 479.375 5.284 0 50 JKAA COc1ccc(-c2nc(-c3ccc(Cl)cc3)c(SCC(=O)Nc3nccs3)[nH]2)cc1 8683346 ZRNDCHZKZGEQSN-UHFFFAOYSA-N 456.980 5.593 0 50 JKAA aggregator C[C@@H](NCc1cc2cc3c(cc2n(Cc2cccc(C(F)(F)F)c2)c1=O)CCC3)c1ccco1 11971267 VKPHORKWRUGLPP-QGZVFWFLSA-N 466.503 6.001 0 50 JKAA COc1ccc(OC)c(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1 12149260 PUEZDFRIGBJFJY-SANMLTNESA-N 496.648 5.500 0 50 JKAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N(C)Cc3cccc(OC)c3)cc(NC(C)=O)c21 12247910 MXGKJOCVCKNOIT-UHFFFAOYSA-N 474.536 5.102 0 50 JKAA COc1ccc(CNC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)cc1OC 13331852 LFYQWVWNNGJMPQ-UHFFFAOYSA-N 496.898 5.077 0 50 JKAA Cc1cc(=O)c(C(=O)NCC(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1cccnc1)C2 14997019 SYZHVQDIIQNVIB-JOCHJYFZSA-N 487.547 5.335 0 50 JKAA CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2OC2CCCC2)NC(=O)N1 16448563 HOZYWGCIURQHGV-NRFANRHFSA-N 459.468 5.293 0 50 JKAA Cc1cccc(N[C@@H](NC(=O)c2cccc(I)c2)C(Cl)(Cl)Cl)c1 19912420 CFBLDXBBUKZARF-HNNXBMFYSA-N 483.564 5.138 0 50 JKAA COc1ccc(OC)c(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(Cl)cc3)n2)c1 28064789 KKQJXUFBJYAGFU-OAQYLSRUSA-N 482.030 6.898 0 50 JKAA O=C1O[C@H]2[C@@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@@H](Sc3ccccc3)[C@H]2N1Cc1ccccc1 205767844 IPBJFGDRNYVDGL-LJXWIPRSSA-N 475.566 5.007 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(Cc2ccccc2)C(=O)[C@@H]13 239347232 MMNBJMAYQDWSIC-DKLIHZRESA-N 489.656 5.697 0 50 JKAA biogenic CCC(=O)N1N=C2[C@H](C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]23C)[C@@H]1c1cccc(F)c1 252460486 FTODTWDQQDCOFV-PHPHUDGXSA-N 450.642 7.134 0 50 JKAA C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 253589776 MUCRYNWJQNHDJH-OWJATYMBSA-N 454.695 7.298 0 50 JKAA endogenous,in-man COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(C(C)C)cc2)c(OC)c1 254349908 MMZCJIUBMRKRDI-JQOXRYDPSA-N 463.618 5.735 0 50 JKAA biogenic,in-vitro CC(C)Cc1nc2ccc(NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc2[nH]1 263588146 PRBBQMADSYNYBO-QHCPKHFHSA-N 489.620 5.328 0 50 JKAA C[C@@H]1C[C@@H]2C[C@@H]2C[C@@H]1C(=O)N1CC2(CCN(c3cc(Cl)nc(C(C)(C)C)n3)CC2)C[C@H]1C 1875337988 LDBNIZGZIUYPMO-WAPOTWQKSA-N 459.078 5.317 0 50 JKAA Cc1nn(C)c(C)c1Cc1nc(-c2cncc(Br)c2)nn1[C@H](C)c1ccc(C(C)C)cc1 1875348036 GNFJJHZUMGGIEB-QGZVFWFLSA-N 493.453 5.776 0 50 JKAA O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1cc(-c2ccccc2)on1 2050025011 NGJRILQPSUITTP-UHFFFAOYSA-N 454.917 5.778 0 50 JKAA Brc1cccc(-c2ccc(CNc3ccc(Cc4nnc5ccccn45)cc3)o2)c1 2325877967 ABZIFEIGDSZXTB-UHFFFAOYSA-N 459.347 5.955 0 50 JKAA O=C(Nc1cccc(Cl)c1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 825576 XIFDXCSAFATYPS-UHFFFAOYSA-N 495.686 6.083 0 50 JKAA CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2Cc2ccco2)cc1 1077061 RQAPPPILUYQSCT-SFHVURJKSA-N 476.602 5.839 0 50 JKAA CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2cc(Cl)ccc2OCc2ccccc2)NC(=S)N1 1123347 QDNRLHIFSKNRNW-HSZRJFAPSA-N 498.435 6.004 0 50 JKAA COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccc(F)cc2)c1 1148981 PUKVJWCAOWGSPM-UHFFFAOYSA-N 498.967 5.475 0 50 JKAA C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 1771268 WCCPWIIVOLECPJ-INIZCTEOSA-N 477.900 5.334 0 50 JKAA aggregator CC(C)CCSc1nnc2n(-c3ccccc3)c(=O)c3c(n12)-c1ccccc1CC31CCCC1 1902065 AIOPZQRXBHIDRA-UHFFFAOYSA-N 470.642 6.053 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3n2)cc1OC 2083533 OQBSKUXGQYMQHI-UHFFFAOYSA-N 486.877 6.844 0 50 JKAA CCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Br)cc12 2234180 UKBQBWJUQHFABF-UHFFFAOYSA-N 491.223 7.164 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)c1ccc(Cl)cc1 2346760 KCOKTXUYBUSRRY-UHFFFAOYSA-N 481.042 6.014 0 50 JKAA COc1ccccc1OCCOc1c(Cl)cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC 2821992 ICGVXQAXWVPHEZ-XSFVSMFZSA-N 497.906 5.299 0 50 JKAA CCc1c(C)sc(NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)c1C(=O)OC 2850963 YTDVZHWEZFVIGC-UHFFFAOYSA-N 467.616 5.144 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1 2862508 LXXZGNMNTWWSOC-UHFFFAOYSA-N 469.397 6.280 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N2CCCCCC2)C1 2985775 TWSFLMZUPFYLKS-QGZVFWFLSA-N 456.627 6.307 0 50 JKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)cc1 2998292 XPFFFCJCDUGPJX-UHFFFAOYSA-N 454.267 5.660 0 50 JKAA C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)c1nc2ccccc2n1Cc1ccccc1Cl 12383975 FVBQTUNSQYAVHG-OAHLLOKOSA-N 457.883 6.248 0 50 JKAA Clc1ccc(-c2nnc(-c3ccc(OCc4cccc(Br)c4)cc3)o2)c(Cl)c1 12428629 KSTRTEDGGXLQQQ-UHFFFAOYSA-N 476.157 7.052 0 50 JKAA CC1=CC[C@@H](c2cnc(-c3ccccc3)c(C)c2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 13596587 HFFURULWVNLDKA-SMCANUKXSA-N 494.660 7.189 0 50 JKAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(NCCCn3nnc4ccccc43)CC2)c1 14990472 YETNKSSUGKLYGL-UHFFFAOYSA-N 496.659 5.041 0 50 JKAA CCOCN(C(=O)Cn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21)c1c(C)cccc1CC 15856251 XYVMXUCWCPXVEE-UHFFFAOYSA-N 487.600 5.619 0 50 JKAA Cc1ccccc1-c1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2cccc(Cl)c2n1 20419086 JRVVBBWRTPUUOL-UHFFFAOYSA-N 476.407 6.479 0 50 JKAA 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)(C)[C@@H]3[C@@H](O)C[C@]12C 85531672 SHCBCKBYTHZQGZ-DLHMIPLTSA-N 476.742 5.471 0 50 JKAA CCSc1ccccc1N1CCN(CCCN2C(=O)C[C@@H](c3cccc4ccccc34)C2=O)CC1 102195594 HJCGEPGKTULEQW-VWLOTQADSA-N 487.669 5.007 0 50 JKAA O=C(N[C@@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1cccc(OC(F)(F)F)c1 169753467 GFRIDUSALPERGS-QGZVFWFLSA-N 464.875 5.028 0 50 JKAA CC(C)=C[C@@H]1[C@@H](C(=O)N(Cc2ccco2)[C@H](C(=O)Nc2c(C)cccc2C)c2ccccc2)C1(C)C 229647624 CJMSQKBBXOLEDE-PBWSGDRGSA-N 484.640 6.843 0 50 JKAA c1ccc(-c2ccc(C3=NN4[C@H](c5ccc(-c6ccccc6)cc5)Oc5ccccc5[C@H]4C3)cc2)cc1 230086215 RWUACTIYHFIEGV-CWTKIQHKSA-N 478.595 8.263 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@@H]4[C@]5(C)CCC[C@](C)(C(=O)O)[C@H]5CC[C@@]34C=C2C(C)C)cc1 239433570 YAHGOSRWKWIBRM-IYHARLETSA-N 489.656 6.010 0 50 JKAA COc1ccc(OC)c(CN2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)c1 299756028 ANAJWUSJDCWGFH-VWLOTQADSA-N 498.570 5.171 0 50 JKAA CCOC(=O)[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)c1cc(=O)oc2c(OC)c(OC)ccc12 1775972374 YCRHBKAGKYYSJT-HNNXBMFYSA-N 479.312 5.037 0 50 JKAA O=C(O)c1ccc(C(=O)N(CCc2ccccc2)CCc2ccccc2)c(Br)c1 1875343957 ZOLZDVSZLWBWIG-UHFFFAOYSA-N 452.348 5.075 0 50 JKAA CC(=O)Nc1cccc(Cc2nc(-c3ccc(N(C)C)cc3F)nn2[C@H](C)COc2ccccc2)c1 1875349501 ZMMHXRYKYHPBHZ-LJQANCHMSA-N 487.579 5.339 0 50 JKAA Cc1ccn(-c2ccc(C(=O)N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc2)n1 1875362028 MSWXDUPJZRZXMH-MHZLTWQESA-N 471.004 5.382 0 50 JKAA c1ccc(P(C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)c(N2CCOCC2)c1 2332241357 ATMUKKPGGJRNCY-UQGSPPRUSA-N 463.646 6.280 0 50 JKAA O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1cc2cc(Br)ccc2oc1=O 644469 PMSQSBZLNSITPF-UHFFFAOYSA-N 460.287 5.123 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccc(Br)cc2)cccc1-c1nc2ncccc2o1 678083 ZIFKWYYPHHHCCP-UHFFFAOYSA-N 467.348 5.088 0 50 JKAA COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 1097997 NZJYJGPARUWSKU-UHFFFAOYSA-N 451.331 5.055 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12 1166688 YXMBOJIQKFQXLY-ZQFKLAOWSA-N 495.884 5.499 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(OCCc4ccccc4)ccc3c2=O)cc1OC 1769157 DORSOSUXRPVJHZ-UHFFFAOYSA-N 470.443 6.118 0 50 JKAA Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2)cc1 2878005 PYAGPKYLDKFYJS-UHFFFAOYSA-N 456.567 6.063 0 50 JKAA COc1cc(NC(=O)c2cccc3c(Cl)cccc23)ccc1NC(=O)c1ccccc1Cl 2880848 JXMQWXOGGNZPDG-UHFFFAOYSA-N 465.336 6.660 0 50 JKAA C[C@H]1CCC[C@H](C)N1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 2997498 DDYNCAMQURHSOO-IRXDYDNUSA-N 467.660 5.208 0 50 JKAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2cccc(C(F)(F)F)c2)c(OC)c1 4011982 RXQFJKIJMGIRGA-JOCHJYFZSA-N 460.883 6.732 0 50 JKAA COC(=O)c1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 9044311 JEJXVHISISWCOK-GHTZIAJQSA-N 453.292 5.071 0 50 JKAA CC(C)C(=O)N1CCCC[C@H]1CCOc1cccc(CN(C)Cc2cccc3cccnc23)c1 11783804 ZUBSBKDPKBVEOP-SANMLTNESA-N 459.634 5.673 0 50 JKAA CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1c[nH]nc1-c1ccccc1)CC2 12241265 ZSGVEMMYJGKURO-IZLXSDGUSA-N 496.611 5.093 0 50 JKAA C[C@@]1(O)N(CCCCCCCCN2C(=O)OC3(CCCCC3)[C@@]2(C)O)C(=O)OC12CCCCC2 12402062 WWLTWFKBLHDWOZ-PSWAGMNNSA-N 480.646 5.054 0 50 JKAA Cc1ccccc1C[C@H](C1CCN(C(=O)/C=C/c2cccs2)CC1)N(C)C(=O)C1CCC1 12470401 ZDBZANOWLBYSOC-ZOGNMOHXSA-N 450.648 5.178 0 50 JKAA O=C(c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12)N1CCN(Cc2cccc(Cl)c2)CC1 13641683 YSCXTMDRGJBJBA-UHFFFAOYSA-N 498.970 5.761 0 50 JKAA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)NC2CCCCC2)cc1 13775068 UGLOWVKQQHLXBB-JLPGSUDCSA-N 497.422 6.782 0 50 JKAA CCOC(=O)[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N(Cc1ccccn1)Cc1ccccn1 13859117 BWRWTPUFLBTKFK-SANMLTNESA-N 489.660 6.084 0 50 JKAA COc1cc(NC(=O)/C=C\c2ccc(OC(F)F)cc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 13959863 HDLKXOAZPKITMZ-WCIBSUBMSA-N 493.915 5.435 0 50 JKAA Cc1ccsc1C(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 14992404 PELZELCNTORHNL-QHCPKHFHSA-N 453.579 5.639 0 50 JKAA C[C@]1(c2ccc(Br)cc2)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 19880605 GCHNJUCRQBHDOX-JTHBVZDNSA-N 453.767 6.519 0 50 JKAA CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1csc2c1CC[C@H](C)C2 20214859 QJWSOWVWLONQPW-AWEZNQCLSA-N 496.683 6.296 0 50 JKAA COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc(C)cc2)[C@@H]3c2ccc(OC)cc2)cc1 21487073 YQWVHAXUEHLAOI-XLMYLCDGSA-N 466.581 6.449 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccc(Cl)c2)cc1 25576517 QXIWDZXAPXEWQI-JTHBVZDNSA-N 459.760 6.898 0 50 JKAA O=C(c1cccs1)N1CCC[C@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 67804227 IXGYJYDDWPPOAE-QHCPKHFHSA-N 493.648 5.141 0 50 JKAA Cc1c(C(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1 68202099 VZZJRYRQSPEMTK-CALCHBBNSA-N 485.506 5.822 0 50 JKAA fda CCN(CC)CC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2ccc(OC)cc2Cl)c2ccccc21 71767406 UBCAVOOYRJEMDP-GDLZYMKVSA-N 492.063 5.760 0 50 JKAA C[Si](C)(c1ccccc1)N(c1c(F)c(F)c(F)c(F)c1F)[Si](C)(C)c1ccccc1 169816644 QXYYKGUINMQUKX-UHFFFAOYSA-N 451.587 5.413 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239248108 YBQPGWOYHUSZTJ-NQDKFLQJSA-N 486.877 5.169 0 50 JKAA CCOc1ccc(C2=NN3[C@H](C(=O)c4ccc(OC)cc4)Oc4ccccc4[C@H]3C2)cc1Cl 248114158 AMHVFIWIUIHISK-GJZUVCINSA-N 462.933 5.500 0 50 JKAA Cn1ccnc1SCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 253392189 XCZKPMGHSCHYOX-IHXGPHQQSA-N 454.646 5.458 0 50 JKAA O=C1C[C@H](c2cccc(OCc3cccnc3)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415533 NWPINIHXWLQLKR-RUZDIDTESA-N 477.539 6.277 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CN2)[C@@H]4C)C1 1772491591 JOQMJOQWYFDNSH-PPBGDSHFSA-N 457.699 5.938 0 50 JKAA CC(=O)N1C[C@@H](C)CC[C@@]12O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 1857524453 JXAZKNVJWYDQJY-MMSBDCBHSA-N 455.683 5.546 0 50 JKAA Cc1ccc(C(=O)N=c2[nH]nc(-c3cn(-c4ccccc4)nc3-c3ccc(C)c(F)c3)s2)cc1 1857800020 WDYUEGHCQULBFV-UHFFFAOYSA-N 469.545 5.488 0 50 JKAA COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)c2ccccc12 1875302547 VOTDFDGZWRLYJU-UHFFFAOYSA-N 494.947 5.327 0 50 JKAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc(Oc3ccnc4ccccc34)cc2)cc1OCC 1875336547 BFNZSIZYURPKOK-UHFFFAOYSA-N 485.540 5.193 0 50 JKAA CCCCC1CCC(C(=O)N2CCC([C@@H]3CCCN3c3cc(CC4CC4)ncn3)CC2)CC1 1875336904 OYQBJTPGVZQYGF-QVKCHMKDSA-N 452.687 5.633 0 50 JKAA COc1ccc([C@@H]2[C@@H](C(=O)NCc3ccc(OC(F)F)cc3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873954 ZZZGPVQQLMMEBQ-AZGAKELHSA-N 494.538 5.406 0 50 JKAA C[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1C(F)(F)F)c1ccc(-c2ccccc2Cl)cc1 2325877318 OMXZZQCPXQYAGJ-SZNDQCEHSA-N 461.867 6.071 0 50 JKAA Cc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)n(-c2ccccc2)n1 1061872 UGIFQHNYPAOAQI-UHFFFAOYSA-N 468.464 5.223 0 50 JKAA COCCCn1c(S)nnc1-c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(C(C)C)cc1)N2 2791979 QXUFOGXSXDGUMD-AEFFLSMTSA-N 480.560 5.251 0 50 JKAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(F)c1 2851334 WLQSRCRVKKTNEV-UHFFFAOYSA-N 471.312 5.106 0 50 JKAA O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1 2853875 JMAFUTFFBKFVAC-UHFFFAOYSA-N 486.593 5.529 0 50 JKAA O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)Nc1cc(C(F)(F)F)ccc1Cl 2869284 SNDXOFPVBADZHM-UHFFFAOYSA-N 451.828 5.362 0 50 JKAA Cc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 2880875 CDRTZPSDSXFORU-UHFFFAOYSA-N 462.958 5.478 0 50 JKAA COCCCNC(=O)c1c(NC(=O)c2sc3cccc(Cl)c3c2Cl)sc2c1CCCC2 3000936 PWOXIXLOWWNUPA-UHFFFAOYSA-N 497.469 6.167 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)c1cccc2ccccc12 3051393 JBBZVHMEQMYQKM-GOSISDBHSA-N 470.784 5.392 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1 9892066 XNUQOLVMKGIHHF-UHFFFAOYSA-N 451.935 5.674 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc(F)c(F)c2)CC1 11909913 PMHOACGZYLQCSR-SANMLTNESA-N 470.535 5.601 0 50 JKAA CC(=O)c1cc(C(=O)N2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)cs1 12150792 SXTFPDWARKPTSW-UHFFFAOYSA-N 482.609 5.798 0 50 JKAA CCOc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc(Cl)c(F)c1)C(=O)N3C(C)(C)C[C@H]2C 12411644 DRQDMXBXMIYYEV-YEBMWUKDSA-N 474.985 5.443 0 50 JKAA Cn1ncc(Br)c1[C@@H]1NC(=O)c2sc3nc(C(F)F)cc(-c4ccccc4)c3c2N1 13958185 MGEXJUBJTNIBNG-SFHVURJKSA-N 490.333 5.251 0 50 JKAA CC(C)c1ccc2c(c1)[C@]1(C)CCC[C@](C)(CNC(=O)C(c3ccccc3)c3ccccc3)[C@H]1CC2 14944170 GKJUQYVEHIVDGA-BMKBGPOTSA-N 479.708 7.769 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(OC)c(OC)c3)nc21 20602894 MADJYHIDPDXJDK-UHFFFAOYSA-N 485.512 5.464 0 50 JKAA CC(C)(C1=N[C@H](c2ccccc2)[C@H](c2ccccc2)O1)C1=N[C@H](c2ccccc2)[C@H](c2ccccc2)O1 59128952 ZWWGNCSTEMMQOQ-XAZDILKDSA-N 486.615 7.835 0 50 JKAA CC1(C)CC[C@@]2(C)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]5CC[C@@]43C)[C@H]2C1 102457004 BZXULBWGROURAF-GFHNCWISSA-N 456.711 7.234 0 50 JKAA CC(=O)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@H]2C1 118915797 OUVBVUVUDJWLQL-XHFOUAHBSA-N 472.754 7.999 0 50 JKAA CC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)c1ccccc1 229900757 HZMGDBXWKWDBIZ-WKNQFTJWSA-N 480.947 6.658 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C 253388549 XFGCWXJSPYRAAG-OPJXJRSSSA-N 484.765 7.808 0 50 JKAA biogenic COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)c(OC)c1 253412484 RDPNSBJNNTYUMS-KRWDZBQOSA-N 478.884 5.277 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](C(=O)O[C@@H]5C=C[C@@H]6[C@H]7CC[C@@H](C7)[C@H]56)[C@@H]4CC[C@H]32)C1 253612216 CHZMTBWMPMVSCS-GOEWYIEQSA-N 478.673 6.251 0 50 JKAA COCCn1ccc2c(OCC(=O)N3CCC[C@H]3c3nc4ccccc4n3CC(C)C)cccc21 263587024 BERMOGITSMXGOR-VWLOTQADSA-N 474.605 5.036 0 50 JKAA COc1ccc([C@H]2Cn3nc(-c4nc(-c5ccccc5OCc5ccccc5)no4)cc3CO2)cc1 263619292 XYSPCVZNTHVSCS-AREMUKBSSA-N 480.524 5.459 0 50 JKAA C[C@H]1C[C@H]([C@@]23C[C@@H](NC(=O)N2Cc2ccc(F)cc2F)c2cc(Cl)cc(F)c2O3)CCO1 1875347294 SQSQABNNQZCZGL-BNAZBXNGSA-N 466.887 5.318 0 50 JKAA O=C(Nc1ccc(F)c(Cl)c1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 674266 SMDATLBZJZHVFJ-GJZGRUSLSA-N 473.257 6.242 0 50 JKAA COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CC[C@H](C)C3)cc1 1017517 NLEYXDOOKRLNBA-INIZCTEOSA-N 494.613 5.332 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)c2ccc(F)cc2)cc1 1073214 UGDWCYRWDPGCNU-UHFFFAOYSA-N 497.375 5.365 0 50 JKAA Cc1ccc(-c2cc(C(=O)N(C)Cc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1 1139745 WUPQSNFWLHFMRG-UHFFFAOYSA-N 463.379 5.287 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccc(C)cc2C)cc1 1139857 OYFMRGBQUWNLOM-UHFFFAOYSA-N 484.621 6.113 0 50 JKAA aggregator Cc1cc(NC(=O)CSc2nnc(C)n2-c2ccc(Cl)cc2)ccc1Br 1146008 JUBDGRBWKFIVHS-UHFFFAOYSA-N 451.777 5.031 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 1171394 KNTNEPHGLMONAW-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA COc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2Br)cc1 1188477 ORBVPWBYABKINV-UHFFFAOYSA-N 491.345 5.148 0 50 JKAA O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)cc2)cc1 2814150 KMVICIVFHCMUJO-MTJSOVHGSA-N 465.914 5.858 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)cc1 2886137 CMOUXPPOKWTRLS-UHFFFAOYSA-N 498.910 5.486 0 50 JKAA Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)NCc1ccc2c(c1)OCO2 2922596 YOCDLWVJZJQAJN-UHFFFAOYSA-N 465.336 6.176 0 50 JKAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2ccccc2)c1 2982085 DLSTWZYNIJFCCL-UHFFFAOYSA-N 487.419 5.208 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(-c2cccs2)nc2ccccc12 3328192 OCPVARSQQPZVKB-UHFFFAOYSA-N 463.584 5.000 0 50 JKAA Fc1ccc(-c2cc(-c3ccccc3)nc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)n2)cc1 4020650 CDSWRUSCMMYYJF-PMERELPUSA-N 470.551 7.305 0 50 JKAA Cc1cc2nc3s/c(=C\c4cn(Cc5ccccc5F)c5ccccc45)c(=O)n3c2cc1C 8854595 PCNHVVOPVYTNCC-MXAYSNPKSA-N 453.542 5.216 0 50 JKAA COc1cc(OC)c(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)c(OC)c1 11880271 WSEUAXJKKSQPDS-UHFFFAOYSA-N 456.593 5.063 0 50 JKAA O=C(CC1CCCCC1)N1CCC(n2c([C@@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 11963305 SMJMGYFLVUYBLK-QFIPXVFZSA-N 463.544 6.041 0 50 JKAA COc1cccc(-n2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccccc3Cl)CC2)c1 12242800 ZXWBMSRADUTXLD-HSZRJFAPSA-N 499.080 5.580 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1 14270659 NWLPLJDNRIYZDM-UHFFFAOYSA-N 459.615 5.592 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1coc3ccccc3c1=O)CC2 14992876 QOCRQBBGPICKBA-RUZDIDTESA-N 470.613 5.023 0 50 JKAA Cc1ccc(Cn2c(C)cc(=O)c(C(=O)N[C@H](c3ccccc3)c3ccc(Cl)cc3)c2C2CC2)o1 15069670 VQOCUUFCFVKECM-HHHXNRCGSA-N 486.999 6.157 0 50 JKAA CCc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccccc2OCc2ccccc2)cc1 16448099 CEAIFRAJZUSDLK-VWLOTQADSA-N 457.599 5.260 0 50 JKAA CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 20562548 WUXHFAGERJAIAX-OALUTQOASA-N 457.954 6.517 0 50 JKAA COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@H](c3ccccc3)C(=O)[C@@H]2c2ccccc2)cc1 72171868 VSSKKPICNJFIMN-RLQUZOAZSA-N 463.577 6.226 0 50 JKAA Cc1ccc(C)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c1 100478792 SWLHXUUOTLGHAR-XCBLRWGCSA-N 461.561 5.629 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)c1 226408732 VOLFQKQFFHZKNC-GLYQVZKVSA-N 458.945 5.666 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(C(F)(F)F)c4)[C@H]3C2=O)cc1 245311349 NUSLVQVAMIDFEU-YPAWHYETSA-N 452.432 5.065 0 50 JKAA CC(C)[C@H]1CC[C@H](C)C[C@H]1O[P@](=O)(Nc1cccc2ccccc12)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 263621497 AURQQPUWEPUOFA-YDEBLVCBSA-N 499.676 9.315 0 50 JKAA COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2Cc2cc(C)ccc2C)CC1=O 334162776 RMYAKEPIFFBNHX-FQEVSTJZSA-N 459.977 5.884 0 50 JKAA CCc1ccccc1Oc1ccc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c(Cl)c1 1776003429 PBAKCBXXYIYXOO-FNZWTVRRSA-N 462.977 6.440 0 50 JKAA CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 1875256420 BZYOUIGCESJAIC-UHFFFAOYSA-N 491.638 5.806 0 50 JKAA Cc1ccc(Cl)c(OC[C@@H](O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c1 1875317659 HDVJFSRGEFLHKO-QGZVFWFLSA-N 458.008 5.490 0 50 JKAA Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1sc2ccccc2c1Cl 680091 QOVFESOBDLSYIH-UHFFFAOYSA-N 474.811 6.431 0 50 JKAA Cc1ccc2nc(NC(=O)[C@H]3Cc4ccccc4CN3C(=O)OCc3ccccc3)sc2c1 728445 DZXBHZHJFFLXDK-JOCHJYFZSA-N 457.555 5.307 0 50 JKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(I)cc1F 1071378 UUEMAOCOGTVYTC-UHFFFAOYSA-N 456.642 5.299 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 1216737 MPYIVUNXVOPMMG-UHFFFAOYSA-N 457.711 5.928 0 50 JKAA COc1cc(-c2ccc(NC(=O)c3ccc(F)cc3)c(OC)c2)ccc1NC(=O)c1ccc(F)cc1 1230250 OMOXIZHRGXFWID-UHFFFAOYSA-N 488.490 6.154 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@]1(C)CC1(Br)Br 2103295 NVKSGHZUSVWXHP-MRXNPFEDSA-N 473.186 5.036 0 50 JKAA CCCCOc1ccc(C(=O)OCC(=O)c2ccc(-c3ccc(Br)cc3)cc2)cc1 2837297 RBZGKIZFGXKTQB-UHFFFAOYSA-N 467.359 6.335 0 50 JKAA O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1CCC1=CCCCC1)Nc1ccc(F)cc1 2887774 FWERPZOTOJTDOX-JOCHJYFZSA-N 453.489 5.021 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Br)c2)cc1 2896993 WKNKXMRSBQRXHB-UHFFFAOYSA-N 451.364 6.251 0 50 JKAA Cc1cc(C)cc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 2979312 ILGLLXQOAKLLLR-UHFFFAOYSA-N 489.062 5.061 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)COc4ccc(Br)cc4)c3C)nc2c1 3002386 MWAZDEYBHPJBSN-UHFFFAOYSA-N 465.347 6.200 0 50 JKAA CCOc1c(Br)c(Br)c(OCC)c(Br)c1Br 3121819 KDBXBDJBNVOFKX-UHFFFAOYSA-N 481.804 5.534 0 50 JKAA biogenic O=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccccc4)cc3)CCCC2)cc1)c1ccccc1 4017296 RUIWGTLXCIPOFR-UHFFFAOYSA-N 462.545 6.985 0 50 JKAA CC(C)C[C@H](C)NC(=O)Nc1ccc(Cc2ccc(NC(=O)N[C@@H](C)CC(C)C)cc2)cc1 5648803 QRGCYYGDWPDZGO-SFTDATJTSA-N 452.643 6.390 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2scc3c2CCCC3)C1 11912732 MBXXALCKIQKHLA-SFHVURJKSA-N 464.660 5.432 0 50 JKAA O=C(c1ccc(-n2cccn2)cc1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@H]1CCCO1 12055572 VTKIWPLVPISNIE-MUUNZHRXSA-N 485.559 5.412 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3c(c2)CCO3)CC1 12217251 GBCQDVSNQAXATL-HHHXNRCGSA-N 476.592 5.258 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccsc1)C2 12327964 UHBJHRACVZDPTD-LJQANCHMSA-N 464.534 5.318 0 50 JKAA CN(Cc1ccco1)C(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1 14965358 MYQNHOMKIMZANN-UHFFFAOYSA-N 476.598 5.031 0 50 JKAA C[C@@]1(c2ccc(Br)cc2)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 19880602 GCHNJUCRQBHDOX-GMAHTHKFSA-N 453.767 6.519 0 50 JKAA Cc1cc(OCc2nnc(SCc3csc(-c4ccc5c(c4)OCO5)n3)n2C)ccc1Cl 20352461 PCHFCDPFNZZTPP-UHFFFAOYSA-N 487.006 5.500 0 50 JKAA CC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4cccnc4)nc4ccc(C)cc34)c2C(=O)OC)C1 20562996 PTUSUWIWPIAWNM-KRWDZBQOSA-N 485.609 6.221 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1 25783050 XRTWHEZZNKXZQY-XMSQKQJNSA-N 469.360 5.272 0 50 JKAA COc1ccc(OC)c(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(C)cc3)n2)c1 28064599 ZVIPIBZRMWDCLU-JOCHJYFZSA-N 461.612 6.553 0 50 JKAA Brc1c2ccccc2c(-c2cccc(-c3ccc4ccccc4c3)c2)c2ccccc12 201988026 XFKJCQNYVLAQMP-UHFFFAOYSA-N 459.386 9.243 0 50 JKAA CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1ccccc1 242649222 RWWVOGSPOIIBIY-MCEYFSPLSA-N 494.016 5.538 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]4C3=CC[C@@]2(O)C1 257347962 AAESRQCFYVQWHO-WJKLGRPVSA-N 470.694 6.275 0 50 JKAA C[C@H]1CCc2cc(F)cc3c(O)c(Cc4c(O)c5cc(F)cc6c5n(c4=O)[C@@H](C)CC6)c(O)c1c23 390834974 YLGBEUPDIBQUFV-STQMWFEESA-N 477.507 5.697 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@H]2C(=O)NCCOc2ccccc2)cc1F 1775965274 QZADUPCBUIIBIE-BJKOFHAPSA-N 485.559 5.376 0 50 JKAA COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc(C)c(OC)c3C)CCC(=O)N2c2ccc(C)cc2)cc1 2325873296 CBRKPWYEXXIPAB-SHQCIBLASA-N 472.585 5.752 0 50 JKAA Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccc(Cl)c(Cl)c5)CC4)cc3C2=O)cc1 644619 IIBMYGWTCNTEAB-UHFFFAOYSA-N 494.378 5.065 0 50 JKAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1 674215 VQYOSGKPMGZIGY-UHFFFAOYSA-N 472.566 5.805 0 50 JKAA CCOc1cc(Br)cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c1O 1011857 VUWUHKODOYLBAM-NVNXTCNLSA-N 454.729 5.448 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccnc4)nc4ccc(Cl)cc34)c2C(N)=O)C1 1073706 JYENDQYTOTUHNO-CYBMUJFWSA-N 476.989 5.488 0 50 JKAA Cc1c(Cl)cccc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 1199067 FROFDCKAORWROY-UHFFFAOYSA-N 463.386 5.520 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)c(Cl)c3N2)cc1 1215163 WROHYMPRAIAMCT-MJGOQNOKSA-N 490.913 5.798 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccccc2Br)cccc1-c1nc2ccccc2s1 2246427 MPSKXSZOYMSALZ-UHFFFAOYSA-N 482.428 6.161 0 50 JKAA CCOc1ccc(-n2c(SCc3cccc(Br)c3)nnc2-c2cccnc2)cc1 2391907 VUCHSGHAFPOQKJ-UHFFFAOYSA-N 467.392 5.783 0 50 JKAA Fc1ccc(Cn2ccc(NC(=S)N(Cc3ccccc3)Cc3ccccc3)n2)c(Cl)c1 2733703 XLOZJKNKBJBSHU-UHFFFAOYSA-N 464.997 6.123 0 50 JKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 2875335 UFJOIJZNUJPZFF-UHFFFAOYSA-N 450.516 5.250 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 2881971 BEWAPJKAYHXWMA-UHFFFAOYSA-N 465.358 5.079 0 50 JKAA O=C(N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)OCc1ccccc1 3130561 JHKBUYVEAYWLIT-SFHVURJKSA-N 482.820 5.749 0 50 JKAA O=C1C[C@H](N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 4196499 ZXPQRKASESPIBB-SFHVURJKSA-N 477.870 5.012 0 50 JKAA CCCC(=O)c1c(N[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc(C(C)=O)c1C 4529287 OQSIPOHIDZDVGY-OAHLLOKOSA-N 455.835 5.512 0 50 JKAA CCc1cc(-c2n[nH]c(C)c2-c2ccc(F)cc2)c(O)cc1OCc1cnn(-c2ccccc2)c1 6458758 ZZADGSNRCSYJPN-UHFFFAOYSA-N 468.532 6.224 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3)nc2c1 9892072 FZCIVMYRBRHNHH-UHFFFAOYSA-N 451.551 6.392 0 50 JKAA CN(Cc1ccc(OCC[C@@H]2CCCCN2C(=O)c2ccc3ccccc3n2)cc1)Cc1cccs1 11909840 BNAZRCAGTPOJSG-VWLOTQADSA-N 499.680 6.392 0 50 JKAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)c2ccc(N4CCCCC4)cc2)CC3)cc1Cl 12052635 XPCHXLBUPNEHDY-QFIPXVFZSA-N 482.024 5.220 0 50 JKAA CCc1nc2cc(NC(C)=O)cc(C(=O)N3CCC[C@@H](c4ccccc4C)C3)c2n1Cc1cccnc1 12242618 NGFVQKAJEWDHLU-HSZRJFAPSA-N 495.627 5.329 0 50 JKAA Cc1cc(C(=O)N2CCC(Oc3ccc(CN(C)Cc4cc5ccccc5s4)cc3)CC2)n(C)n1 12244230 MGIFWGXHYVWJKN-UHFFFAOYSA-N 488.657 5.259 0 50 JKAA COc1ccccc1C(=O)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 14952613 KYWPTDDZWSWNFA-HSZRJFAPSA-N 451.588 5.200 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 15227335 FWLBTDSKOLXXGY-XUZZJYLKSA-N 463.331 5.210 0 50 JKAA Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)Nc2cccnc2)cc1 15823163 ZCRZTLBXLXXTGC-UHFFFAOYSA-N 492.000 5.691 0 50 JKAA CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4cccs4)c(-c4cccs4)nc3c2)CC1 16361716 LPTQWIHIQSJIRO-UHFFFAOYSA-N 492.626 5.894 0 50 JKAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2cccs2)C1 20636880 UBOFZBIICYNFHF-IBGZPJMESA-N 478.614 5.071 0 50 JKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 25572933 XMIILQIRQFSVGO-RBBKRZOGSA-N 457.730 6.484 0 50 JKAA Cc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C3(Cl)Cl)c(C)c1 100113490 UCLGFUBTHKBLNU-GYHMKYFYSA-N 492.013 5.404 0 50 JKAA Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(Br)c3)C2=O)c1 136299980 UEVQERKSIRJSAR-RJGXRXQPSA-N 477.358 5.117 0 50 JKAA CC(C)[Si](C(C)C)(C(C)C)n1cc(I)c2cc(Br)cnc21 169794161 HLOOLAJLGYWXQW-UHFFFAOYSA-N 479.276 6.427 0 50 JKAA in-vitro O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239254595 YLVSCTKXHHFUEK-FRZROCRGSA-N 491.543 5.042 0 50 JKAA CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1ccccc1N1CCN(c3cccc(Cl)c3)C[C@H]12 248059545 ZOVCZUUYMFYBOT-BDYUSTAISA-N 456.977 5.000 0 50 JKAA COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)c2ccccc12 263585164 FUBUWYSQXJSJFL-SANMLTNESA-N 465.553 5.584 0 50 JKAA biogenic CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(C)cc3)on2)cc1 822982596 VITXUEKMQKWAJL-UHFFFAOYSA-N 492.579 6.222 0 50 JKAA COc1ccccc1/C(C)=C/C(=O)NC1CCC2(CC1)CCN(C(=O)C[C@H](C)CC(C)C)C2 1875337892 INPRSHMKLAIMFS-NORVJEGWSA-N 454.655 5.448 0 50 JKAA Cc1ccc(-c2nn(Cc3ccccc3)cc2CNCCCN2CCc3ccccc32)cc1C 1875357825 YFYIILCYEYKAEY-UHFFFAOYSA-N 450.630 5.758 0 50 JKAA C[C@@H](CC(=O)NC1CCN(C(=O)C[C@H](C)c2ccc(F)c(F)c2)CC1)c1ccc(F)c(F)c1 1875378789 KFUGXRVXYNLYIO-HOTGVXAUSA-N 464.503 5.038 0 50 JKAA O=C(N[C@@H](Cc1ccccc1)C1CC1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862284 OUGDQLKLWBWZAK-NDEPHWFRSA-N 473.580 5.293 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)c(C)c1 673961 BDLOWWRXZCRFSR-UHFFFAOYSA-N 471.003 6.225 0 50 JKAA COc1ccc(NC(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)c(OC)c1 1117896 MJUVLPCUHIMFPH-UHFFFAOYSA-N 483.725 5.148 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(C)c2)cc1 1145389 LTXBULSLKAYLPA-UHFFFAOYSA-N 458.587 5.296 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1ccc(F)cc1 1170961 YSAIGQGOQICIDY-SFHVURJKSA-N 470.784 5.392 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1CN1C(=O)c2ccccc2C1=O 1205332 OQBWTWGCVAHTNM-HHHXNRCGSA-N 489.531 5.263 0 50 JKAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cc(I)ccc1Cl 2126230 DAWHNOUMNGAIFI-UHFFFAOYSA-N 461.130 5.451 0 50 JKAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3N2)cc1 2302571 XMWJBISHHFMCEH-FUHWJXTLSA-N 484.400 6.003 0 50 JKAA CC1(C)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1 2539295 OWVIRVJQDVCGQX-VSGBNLITSA-N 466.577 5.379 0 50 JKAA in-vitro COc1cccc(-c2cc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)c3cc(Br)ccc3n2)c1 2777045 PLAPIUPIZCDLEE-HNNXBMFYSA-N 495.804 6.817 0 50 JKAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)ccc1OCCSc1ccccc1 2813511 YZGJYKFSDYBEEG-MRXNPFEDSA-N 478.639 5.956 0 50 JKAA CCOC(CCn1c(SCc2cccc(Br)c2)nc2ccccc2c1=O)OCC 2833445 NWUNBYPVZPOGOC-UHFFFAOYSA-N 477.424 5.241 0 50 JKAA COC(=O)c1ccccc1NC(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br 2858248 JNHLLPBSZUWZID-UHFFFAOYSA-N 498.164 5.431 0 50 JKAA CC(=O)Nc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1 2859711 NPZFKCVHZMUEHD-UHFFFAOYSA-N 455.495 5.280 0 50 JKAA CCOc1ccc(CN2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2)cc1 2996745 CFAFVHHXNXCBHZ-UHFFFAOYSA-N 465.022 5.733 0 50 JKAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3sccc3C)CC2)[C@H]1OCc1ccccc1 11814659 CVVYGHLOVFPKLX-SXOMAYOGSA-N 460.643 5.367 0 50 JKAA Cc1nc([C@@H](C)NC2CCN(c3ccc(NC(=O)CCCCc4ccccc4)cc3)CC2)cs1 11881605 GPJRORBQEMAPAZ-OAQYLSRUSA-N 476.690 6.123 0 50 JKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3cc(C4CC4)nc4ccccc34)C2)n1 12194702 FGOSCXHZZGOVHZ-NRFANRHFSA-N 466.560 6.037 0 50 JKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12213038 AWOMHHXXAYMNSR-FQFCXHBISA-N 456.586 5.223 0 50 JKAA Cc1nccn1-c1ccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 13640564 ZCXZVULYJXSSTC-HKUYNNGSSA-N 472.496 5.351 0 50 JKAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCc3ccccc3)CN(Cc3ccc4ccccc4c3)C2)cn1 14538036 VNCXMCDSJUQAJD-BHBYDHKZSA-N 493.651 5.419 0 50 JKAA Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCN(Cc3ccccc3)CC1)CC[C@H](C)C2 19989122 OUOFSQIHHBBXMR-FQEVSTJZSA-N 487.669 5.392 0 50 JKAA COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccc(C)cc2)[C@H]3c2ccc(OC)cc2)cc1 21487075 YQWVHAXUEHLAOI-LKMXBKBRSA-N 466.581 6.449 0 50 JKAA C1=[N+](c2c(C3CCCCC3)ccc3ccccc23)CCN1c1c(C2CCCCC2)ccc2ccccc12 86033054 PYEMDUXCDVVCEN-UHFFFAOYSA-N 487.711 9.281 0 50 JKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)C1 100815811 GDUMOQPZBFRIEA-AFJIDDCJSA-N 478.600 6.186 0 50 JKAA biogenic Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(C(F)(F)F)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 230034462 NUSLVQVAMIDFEU-BHDDXSALSA-N 452.432 5.065 0 50 JKAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccc(Oc2ccccc2)c1 1857798137 QYBRIQHGGBZZSF-UHFFFAOYSA-N 463.942 6.900 0 50 JKAA Cc1c(C(F)(F)F)nn(C)c1NC(=O)N[C@H]1CCCc2nc(-c3ccc(F)cc3)sc21 1875317801 FOAWBVDXJNYQFJ-AWEZNQCLSA-N 453.465 5.209 0 50 JKAA CCCC[C@H](C(=O)N1CCCC[C@@H]1CNc1ncnc2sc3c(c12)CC[C@H](C)C3)C(C)C 1875336554 GZHSWPUYYSUKDN-ZCNNSNEGSA-N 456.700 6.072 0 50 JKAA COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1ccc(C)cc1)N1N=CNC1=N2 632262 BSCKHZHXHJBJQL-RPBOFIJWSA-N 456.933 5.461 0 50 JKAA Cc1ccccc1NC[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 820873 JXJHRNXRRXOEIB-QGZVFWFLSA-N 488.223 6.101 0 50 JKAA Cc1cc(C)c(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c(C)c1 1119368 KJLRRFASDYWVCW-UHFFFAOYSA-N 484.621 6.260 0 50 JKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccc(Br)s1 1120850 UGBZIIDTXDFFHW-NRFANRHFSA-N 476.779 5.171 0 50 JKAA COc1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc(OC)c1O 1169037 HSYPDCIRBDSNBB-XMMPIXPASA-N 488.569 5.365 0 50 JKAA COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)n2)cc1 1432797 WIMGANKSRKLIOC-UHFFFAOYSA-N 473.554 5.206 0 50 JKAA O=c1c2c3c(sc2nc(SCc2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1)CCC3 2261257 TWQVKPHAUZNPTF-UHFFFAOYSA-N 493.868 7.188 0 50 JKAA Cc1nn(Cc2cccc(-c3n[nH]c(=S)n3CCc3ccccc3)c2)c(C)c1Br 2793389 RZHVSORMPSAGJT-UHFFFAOYSA-N 468.424 5.475 0 50 JKAA COc1cc(Cl)c([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1OC 2823511 KIHVYPLDAAILSP-QHCPKHFHSA-N 492.988 6.005 0 50 JKAA Cc1cccc2c(C(=O)Nc3ccc(I)cc3)cc(-c3ccncc3)nc12 2867631 INIOYWMNLDJYRC-UHFFFAOYSA-N 465.294 5.462 0 50 JKAA CCOP(=O)(OCC)[C@@H](Nc1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1 2873349 RQVONAMLDKJZSR-QGZVFWFLSA-N 467.127 7.133 0 50 JKAA CC(C)(C)[C@H]1CC=C2C(=C(Nc3cccc(C(F)(F)F)c3)C(=O)N2c2cccc(C(F)(F)F)c2)C1 12364938 YYZBOJZKVSBPBB-HNNXBMFYSA-N 494.479 7.777 0 50 JKAA O=C(c1ccc(Br)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN12 13616619 PFXFAFDNZKSOGF-UTKZUKDTSA-N 473.779 5.917 0 50 JKAA CSc1ccc(C(=O)N2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1 14993822 VEYXSISJPHMJOD-SANMLTNESA-N 494.632 5.685 0 50 JKAA CCNC(=O)/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)NC(=O)c1ccc(OC)cc1 19800506 NNEZBUBFSDJKMB-DEDYPNTBSA-N 459.329 5.169 0 50 JKAA CC[C@]1(C)C(N[C@@H](/C=C/c2ccc(Cl)cc2Cl)C(C)(C)C)=NC(=S)N1c1ccccc1 22203800 ALLYJVYATJCJPK-YLUUIEBDSA-N 474.501 7.383 0 50 JKAA COc1ccccc1[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25578243 IACUNCNACMFBBJ-NZQKXSOJSA-N 459.760 6.898 0 50 JKAA OC1=NC(=S)S/C1=C/c1cc(Br)ccc1OCc1ccccc1Br 38157678 HXNBAOLVPAWYLT-OVCLIPMQSA-N 485.222 6.120 0 50 JKAA in-vitro CN1CCN(C(=O)c2c(NC(=O)c3ccc(Cl)cc3)sc3c2CC[C@@H](C(C)(C)C)C3)CC1 55480109 NFJHAZBTWLLURY-QGZVFWFLSA-N 474.070 5.192 0 50 JKAA O=NN1C(c2ccccc2)(c2ccccc2)c2ccccc2C1(c1ccccc1)c1ccccc1 71770838 HDSDYGIFTGDXRE-UHFFFAOYSA-N 452.557 7.267 0 50 JKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)[C@@H]2C(c3ccccc3)=C(c3ccccc3)[C@H]12 95918523 MACHLCPQSPAGCK-FEUQIALASA-N 464.564 6.519 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1 170591330 LFKSTPLPVXVNTB-PCCBWWKXSA-N 473.743 5.698 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 229533216 VSTHWHFJVSIEHO-OGCKGYDTSA-N 496.279 5.722 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(Br)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 229936081 CIVBBXOPQCRVEW-PWRODBHTSA-N 483.749 5.154 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccc(Cl)cc2Cl)cc1 239284802 CBGCLQALJOXUOP-GMAHTHKFSA-N 478.206 7.851 0 50 JKAA CC(C)(C)[Si](C)(C)C[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(C5([Si](C)(C)C)CC5)=CC[C@]4(C)[C@H]3CC[C@]12C 257356388 HSBJWJWLBTZUIM-ZGSRUDMZSA-N 498.988 10.563 0 50 JKAA CN1CCCCC[C@H]1C(=O)N1CCC(n2c(C3CCC3)nc3cc(C(F)(F)F)ccc32)CC1 299796992 SXUMEDYNZBNHAC-QFIPXVFZSA-N 462.560 5.361 0 50 JKAA COc1cccc([C@@H]2CCCN2c2nnc(-c3cnccn3)n2CC2(c3ccc(F)cc3F)CC2)c1 1875346406 CUMPGTZOQTZAFW-DEOSSOPVSA-N 488.542 5.095 0 50 JKAA CC(C)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)[C@@](C)(O)CN1C(=O)C(C)(C)c2ccccc21 1875346742 MRZJZHMTOAHVMO-SIBVEZHUSA-N 491.459 5.142 0 50 JKAA O=C(Nc1cc2c(cn1)CCCC2)N1C[C@H](C[C@H]2COCCN2Cc2ccccc2)c2ccccc21 1875351691 FRSATGPBKMQBFB-UIOOFZCWSA-N 482.628 5.387 0 50 JKAA Fc1ccc(-c2nn(-c3ccccc3)cc2CN[C@H]2CC[C@@H](c3ccc(C(F)(F)F)cc3)C2)cc1 1875352206 XHWDYUJVSDZRIY-BWKNWUBXSA-N 479.521 7.123 0 50 JKAA Cc1ccc(N(C(=O)c2ccc(C)c(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)C2CCCCC2)nc1 2325723344 ADSATNBPEMOGQF-ZRZAMGCNSA-N 459.590 5.358 0 50 JKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnn(Cc2ccccc2)c1 2325825360 NKXGZJBOBALRHW-VWLOTQADSA-N 478.379 5.693 0 50 JKAA Cc1ccc(C(=O)NCc2ccc(-n3ccnc3C)c(F)c2)cc1NC(=O)Nc1ccccc1 2325878681 YHLYYOXWFVRRSD-UHFFFAOYSA-N 457.509 5.202 0 50 JKAA Clc1ccc(OCc2nc(CNCc3ccc(-n4cnc5ccccc54)cc3)cs2)cc1 2325879268 OUMHMXMODABSCE-UHFFFAOYSA-N 460.990 6.004 0 50 JKAA Cc1c(NC(=O)c2cc(I)ccc2Cl)cccc1-c1nc2ncccc2o1 828029 UMHARQXKDPOLOJ-UHFFFAOYSA-N 489.700 5.709 0 50 JKAA CCCc1sc(N(C(=O)CC)c2ccc(OC)c(OC)c2)nc1-c1ccc(OCC)cc1 1108222 OHPCBCAUDTURIL-UHFFFAOYSA-N 454.592 6.253 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)c1cc(Cl)ccc1Cl 1121255 SCFKQVYDEGAIEK-UHFFFAOYSA-N 499.803 5.844 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1 1173179 FKPOKMIMHCBIAH-UHFFFAOYSA-N 482.359 5.393 0 50 JKAA CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 1506823 MXNZKEGQTKJTAP-UHFFFAOYSA-N 465.600 5.246 0 50 JKAA O=C(Nc1ncc(Cc2ccc(Cl)cc2Cl)s1)c1ccccc1I 1773156 GMFKPQACHWWGAU-UHFFFAOYSA-N 489.165 5.898 0 50 JKAA CC1(C)C[C@@H](n2c(SCc3ccccc3)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1 2060624 ISTAJESRXIHYPZ-QHCPKHFHSA-N 486.681 6.701 0 50 JKAA biogenic Cc1c(C)c(C)c(S(=O)(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c(C)c1C 2112893 DYWDYAJWUGCLJP-UHFFFAOYSA-N 459.615 5.560 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc(C)c(C)c3c2=O)cc1 2143110 WGLFNXSPKVXSOH-UHFFFAOYSA-N 450.585 5.438 0 50 JKAA FC(F)(Cl)Oc1ccc(Nc2nc(NCc3ccccc3)nc(N3CCCCC3)n2)cc1 2192063 LNMQDVAQNNPRGV-UHFFFAOYSA-N 460.916 5.386 0 50 JKAA C[C@H]1Oc2ccccc2C=C1/C=C(\NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCC1 2280054 ZVRAXDPJOSPAEM-CXJVOSNZSA-N 450.966 5.267 0 50 JKAA Clc1ccc2c(c1)C1=C([C@H](c3cccc(Br)c3)O2)[C@@H](c2cccs2)N2NC=NC2=N1 2509447 MLOYHQQXEJGQJY-RTWAWAEBSA-N 497.805 5.968 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2cccc(Cl)c2Cl)cc1 2876632 CKRPDUFENJFJMD-UHFFFAOYSA-N 491.440 6.061 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)sc2c1CCCC2 2884723 MJSWYXYRCQIHKR-UHFFFAOYSA-N 477.995 5.238 0 50 JKAA Cc1nc2sc(C(=O)N(C)Cc3ccccc3)c(NC(=O)c3ccccc3)c2c(C)c1Cl 8590758 WLXXKRWUSLTTMK-UHFFFAOYSA-N 463.990 6.091 0 50 JKAA CCCC[C@H](C(=O)Nc1cc(C)ccc1C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 9202342 XPXYADZVDSSRNE-FEBWRTIQSA-N 492.619 5.693 0 50 JKAA CC(C)C(=O)N1CCCC[C@@H]1CCOc1cccc(CN(C)Cc2cccc3cccnc23)c1 11783803 ZUBSBKDPKBVEOP-AREMUKBSSA-N 459.634 5.673 0 50 JKAA c1ccc(-c2nnc(CNCc3cc4cc5c(cc4nc3OCC3CCCCC3)OCO5)o2)cc1 11912481 VHQZQJPNVJLJGB-UHFFFAOYSA-N 472.545 5.262 0 50 JKAA Cc1ccc(C2=NN(c3nc(-c4cccs4)cc(C(F)(F)F)n3)[C@](O)(C(F)(F)F)C2)cc1 13643029 SWQMOURZLDBMPT-GOSISDBHSA-N 472.414 5.398 0 50 JKAA CCCC[C@@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 17824394 OUVUBAWOFKHBRC-HGKBCKHUSA-N 499.010 5.730 0 50 JKAA OC1=C[C@@]2(CCC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc4ccccc4c3)=NN12 100671101 HGBYSQGUFMWMCE-UKILVPOCSA-N 461.359 6.468 0 50 JKAA Cc1ccc(N2C(=O)C[C@H](N(C(=O)c3ccccc3Br)c3ccc(C)cc3)C2=O)cc1 101134715 RCKLVCPXAMYIHO-QFIPXVFZSA-N 477.358 5.045 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(Cl)c2)C(=O)N1c1c(Cl)cccc1Cl 137794696 BPYRSUOIWUFAKD-IRFCIJBXSA-N 473.743 5.698 0 50 JKAA Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c2ccccc2)c1 221949421 NLCBARVZFZBFOY-FTBYUCMOSA-N 496.445 6.260 0 50 JKAA C[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1)C(=O)c1ccccc1 239174239 POUUQZGFKYJEAO-VVQFUAJCSA-N 493.559 5.044 0 50 JKAA O=C(N[C@@H](c1cccc(C(F)(F)F)c1)C(F)(F)F)c1cnc(OCc2ccccc2)cn1 1875330195 RSLSBZUARWDZNC-SFHVURJKSA-N 455.358 5.108 0 50 JKAA COc1ccc(C[C@H](C(=O)Nc2ccc(CN3CCc4ccccc43)cc2)C(F)(F)F)cc1 1875343931 YQJQPLPLKCCBMB-HSZRJFAPSA-N 454.492 5.618 0 50 JKAA Cc1ccc(N2C(=O)C[C@H](C(=O)O[C@H]3CCc4c(Cl)cc(Cl)cc43)[C@@H]2c2cccs2)cc1 1875347776 XCDBYKWJVXBXHZ-ZCVJKFOLSA-N 486.420 6.688 0 50 JKAA CC(C)(O)C(C)(C)OB(O)c1cccc2c1sc1c(-c3cccc(-c4ccccc4)c3)cccc12 2325702656 VHMYGRLMBVUGHQ-UHFFFAOYSA-N 480.438 6.642 0 50 JKAA O=C(c1ccccc1Oc1ccccc1-c1nn[nH]n1)N1CCC(c2cccc3ccccc23)CC1 2325852597 MCCLZZYVKNCIPG-UHFFFAOYSA-N 475.552 5.832 0 50 JKAA C[C@H](N)c1ccc(-c2cccc(-c3noc(CCc4nc(-c5ccc(Cl)cc5)no4)n3)c2)cc1 2325852954 ZNOCYSIUCJTYFM-INIZCTEOSA-N 471.948 5.912 0 50 JKAA COc1ccc(N(CC(=O)Nc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)cc1Cl 654598 JKDRWPZVUSNDDM-UHFFFAOYSA-N 480.973 5.336 0 50 JKAA Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(Br)c(C)c2C)o1 687459 KMUFETXGJFTKPF-UHFFFAOYSA-N 476.396 5.376 0 50 JKAA O=C(NCc1ccccc1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865761 PUFVPPYFBUFVMN-GXTWGEPZSA-N 485.329 5.297 0 50 JKAA COc1ccc(-c2cc(C)nc(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1 1062922 DDTHXMMCGCIETP-UHFFFAOYSA-N 471.607 6.382 0 50 JKAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1cc(Cl)c(Cl)cc1Cl 1139447 QVCQDJFKBNBVDZ-UHFFFAOYSA-N 491.824 5.275 0 50 JKAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NC(c1ccccc1)c1ccccc1 1141289 AGXCNBWHVVWDGW-UHFFFAOYSA-N 477.593 5.327 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)c1 1171220 UUKNBUAIWUPXJQ-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1 1207729 JFSZHBISRLXGDH-UHFFFAOYSA-N 475.342 6.522 0 50 JKAA aggregator COc1ccc([C@@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@]23C)cc1 1424717 CLMOVBXGSYWPNR-HWBMXIPRSA-N 483.351 5.443 0 50 JKAA COc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1741497 UKSUVJWVNCMLGL-UHFFFAOYSA-N 485.697 7.830 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 2056933 FZBSPTPBEWCUCO-UHFFFAOYSA-N 473.779 6.397 0 50 JKAA CC1(C)Cc2c(sc3nc(SCC(=O)c4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)CO1 2224901 NLVQZBXHIBWDCK-UHFFFAOYSA-N 480.586 5.413 0 50 JKAA CCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc(OC)cc2)c2ccccc2)C[C@H]1C 2273289 HLIBWYZVFMRSJC-DFHRPNOPSA-N 470.613 6.789 0 50 JKAA COc1cc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)ccc1OCc1ccc(Cl)cc1 2594779 BJCYLBIXQKINCJ-UHFFFAOYSA-N 485.927 6.383 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2ccccc2)cc1 2838401 XWNYWJNERCMFFA-UHFFFAOYSA-N 499.423 6.371 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1 2847728 HLZADBDLDMXQTJ-UHFFFAOYSA-N 453.523 5.783 0 50 JKAA Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 2859668 BXOPZBWVLFHRDN-UHFFFAOYSA-N 484.368 6.289 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccccc2Cl)cccc1-c1nc2cc(Cl)ccc2o1 2982787 ANOVMIIDPCDKSB-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1C 2982986 JVYMQCOLKVSRNW-UHFFFAOYSA-N 452.004 6.360 0 50 JKAA Cc1ccc(OCC(=O)Nc2cccc3c(NC(=O)COc4ccc(C)cc4)cccc23)cc1 2994647 JFHXTONIMZIVLN-UHFFFAOYSA-N 454.526 5.492 0 50 JKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2)cc1F 8407224 RSMQXJQRRYGHDT-HXUWFJFHSA-N 453.539 6.514 0 50 JKAA C[C@@H](ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 8648798 DSMXVSGJIDFLKP-SECBINFHSA-N 454.754 5.066 0 50 JKAA in-vitro COc1ccc([C@@H]2Nc3ccc(Br)cc3[C@H](c3ccccc3)N2CC(=O)O)cc1 8892469 YKYQAINIKBCLTM-XZOQPEGZSA-N 453.336 5.058 0 50 JKAA Cc1nc2cc(NC(=O)[C@@H]3C[C@H](Sc4ccccn4)CN3Cc3cccc(Cl)c3)ccc2s1 11785400 VPMPJJKWQXLJGY-UNMCSNQZSA-N 495.073 6.027 0 50 JKAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(Cc2c[nH]nc2-c2ccccc2)CC1 11882008 RIMWJUUPDWZWNA-LJAQVGFWSA-N 482.676 5.074 0 50 JKAA CC(C)C[C@]1(C2CCN(Cc3cccc4cccnc34)CC2)NC(=O)N(CCc2cccs2)C1=O 12156434 YFPFRACSAYPUCK-MUUNZHRXSA-N 490.673 5.088 0 50 JKAA CC(=O)Nc1ccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)cc1 12159330 QESWJDRQPUFJMW-NDEPHWFRSA-N 491.607 5.281 0 50 JKAA Cc1cc(C)c2c(=O)n(Cc3nc(-c4ccc(C(C)C)cc4)oc3C)c(=O)n(-c3ccccc3)c2n1 12446372 JPUYIQIHDLNEMU-UHFFFAOYSA-N 480.568 5.299 0 50 JKAA Clc1ccc([C@H](c2ccccc2)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 19366090 ZHKWYPRSELVIIG-KYJUHHDHSA-N 487.474 7.490 0 50 JKAA in-vitro C[C@]1(c2ccc(Cl)cc2)Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21 19880843 OZZGVOXPDPYDRF-JTHBVZDNSA-N 453.767 6.519 0 50 JKAA CCc1ccc(C(=O)N2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)s1 20212913 QQKMQANTVKMPIW-UHFFFAOYSA-N 453.416 5.430 0 50 JKAA Cc1[nH]c(-c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)nc1-c1ccc(C(F)(F)F)cc1 238852638 GSFHQUXEQPXGHF-UHFFFAOYSA-N 470.800 8.003 0 50 JKAA Cc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)c(Cl)cc12 238901325 LKPMTLBVBGOGOX-UAPYVXQJSA-N 483.948 5.393 0 50 JKAA CCOC(=O)O[C@@H]1C=C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257350607 YSDCEXZYULIZJJ-VOVDGMJWSA-N 458.727 8.425 0 50 JKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@@]14C=C[C@H]3[C@@H]3C=C(CCCCCCCCC1)[C@@H]34)C2 257357377 NSWGHRXEZCJVSG-MNWOHTBHSA-N 463.666 5.716 0 50 JKAA CCC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@H]2C1 1772492042 JNKWUMSRMJDJAX-BDAUXFNYSA-N 470.694 6.675 0 50 JKAA Cc1cc(Cl)c(Cl)cc1S(=O)(=O)Oc1ccccc1C(=O)Oc1ccc2ccccc2c1 1776004198 MPJMEOIXZWBVHO-UHFFFAOYSA-N 487.360 6.442 0 50 JKAA CC(=O)[C@@H]1[C@@H](c2ccccc2)c2c(C)nc3sc(C(=O)Nc4ccccc4)c(N)c3c2C[C@]1(C)O 1857795492 GGAHVRVYBVQPHE-ZCUZBQTDSA-N 485.609 5.083 0 50 JKAA CCOc1ccc(C(=O)CCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1OCC 1875255994 RJRQTCRLTVYGSX-UHFFFAOYSA-N 457.530 5.425 0 50 JKAA CCOc1ncccc1-c1nc(-c2ccc(OC)c(Cl)c2)nn1-c1ccc(F)cc1OC 1875348968 INRVSIAPEBLKPV-UHFFFAOYSA-N 454.889 5.205 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccc(Br)cc3)cc12 637434 UOZKDFGGELNIQT-UHFFFAOYSA-N 467.294 5.311 0 50 JKAA Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)Nc1cccc(C)c1C 1072623 JBWMPSOMOBSBBL-UHFFFAOYSA-N 473.392 5.427 0 50 JKAA O=C(Nc1ccc(I)cc1)c1cn(-c2ccccc2)nc1-c1cccs1 1109613 HHDYIEFTZKRAJS-UHFFFAOYSA-N 471.323 5.458 0 50 JKAA Cc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)ccc1Br 1141985 RSTBKXLBVPNNKF-UHFFFAOYSA-N 498.381 5.270 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1155484 OBXUHYLRIPWGHW-UHFFFAOYSA-N 456.995 5.095 0 50 JKAA COc1cc(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(OC)cc1Cl 1768585 RDJNZERRINWBHS-YRNVUSSQSA-N 488.367 6.250 0 50 JKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(SC)cc2)cc1OC 2402499 NQJQCLQLSZOSDA-FTJBHMTQSA-N 484.581 5.230 0 50 JKAA Cc1ccc(S(=O)(=O)N2c3ccc(C)cc3[C@@](C)(c3ccc(Cl)cc3)CC2(C)C)cc1 2980662 SFWLQFAFTPIFJY-AREMUKBSSA-N 454.035 6.640 0 50 JKAA CO[C@@H](C(=O)Nc1ccc(-c2ccc(NC(=O)[C@H](OC)c3ccccc3)cc2)cc1)c1ccccc1 3105983 JBNBXBVEUDKRCV-VSGBNLITSA-N 480.564 6.006 0 50 JKAA CSc1c(CC(=O)Nc2ccc(Cl)cc2Cl)n(Cc2ccccc2)c2ccccc12 8892456 BCNPDCGSHKBKJW-UHFFFAOYSA-N 455.410 6.900 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(C)cc3)cs2)cc1Br 9348748 YGYZDICGTNHJDL-UHFFFAOYSA-N 476.421 5.407 0 50 JKAA COCc1cc(C)nc2sc([C@@H](O)c3ccc(Br)cc3)c(NC(=O)c3ccccc3)c12 12445358 JMSKOKFGCHHKDD-NRFANRHFSA-N 497.414 5.848 0 50 JKAA O=C(c1ccc(-c2cccc(F)c2)cc1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 12572225 KXSBCJWLYVSHCP-XMMPIXPASA-N 496.582 6.146 0 50 JKAA Cc1cc(=O)c(C(=O)N[C@H](c2ccccc2)c2ccncc2)c(C2CC2)n1Cc1ccc(F)cc1 14996150 WSYPGNFIMNNXDE-HHHXNRCGSA-N 467.544 5.136 0 50 JKAA O=c1c2c3c(sc2ncn1C1CCCC1)C[C@@H](NCc1nc(-c2ccccc2)cs1)CC3 19837190 RAKIFEWJBKETBV-KRWDZBQOSA-N 462.644 5.344 0 50 JKAA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137840946 PCHRNFDRVIKOHO-BHDDXSALSA-N 453.325 5.353 0 50 JKAA O=C(c1ccccc1)N1N=C(c2ccco2)C[C@@H]1c1ccccc1NS(=O)(=O)c1ccccc1 252498152 QVHULUMKQNRCEC-XMMPIXPASA-N 471.538 5.072 0 50 JKAA CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@H](C[C@@H]4[C@@H]3CC[C@@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C 409413021 BNSKYFUGMLMCLM-IIHVCVAPSA-N 486.737 7.145 0 50 JKAA CCCCCCc1c(C)c2cc(O)c3oc(-c4ccc(OC)cc4)c(CC(=O)O)c3c2oc1=O 1848442632 CMMCRPCIFCQSOJ-UHFFFAOYSA-N 464.514 5.979 0 50 JKAA CON(Cc1ccccc1Cl)C(=O)c1nn(-c2ccc(C)c(Cl)c2)c(=O)c2ccccc12 2325849500 QZKWVJDXENGFTD-UHFFFAOYSA-N 468.340 5.205 0 50 JKAA CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cn(-c2ccc(Br)cc2)cn1 2325860412 HPTUXFSZQLTDEU-HOTGVXAUSA-N 470.367 5.332 0 50 JKAA Clc1ccc([C@@H]2C[C@@H](c3ccc(I)cc3)Nc3ncnn32)c(Cl)c1 633971 BUEMMNABSZLGJH-HOTGVXAUSA-N 471.129 5.336 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)cc1OC 633988 SUOQFINJDJGPRF-LOSJGSFVSA-N 472.932 5.161 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCC[C@H](C)C3)c3cc(Br)ccc3n2)cc1 649326 QVZKTCWGKRTHJL-INIZCTEOSA-N 453.380 5.935 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(C)c(Cl)c3)o1)N(C(C)=O)c1ccccc1-2 683367 DIBHXZIYPQPWQY-HSZRJFAPSA-N 478.961 5.926 0 50 JKAA COc1ccccc1NC(=O)NC[C@@]1(C)C[C@@H](NC(=O)Nc2ccccc2OC)CC(C)(C)C1 758089 PBCUGGDRLQROQN-QYBDOPJKSA-N 468.598 5.232 0 50 JKAA O=C(Cc1ccccc1)Nc1cccc(-c2nnc(-c3cccc(NC(=O)Cc4ccccc4)c3)o2)c1 832888 ICHNMZONDYYCBR-UHFFFAOYSA-N 488.547 5.766 0 50 JKAA COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2-c2ccccc2)c1 1136842 XAEROFACGGITEH-UHFFFAOYSA-N 495.004 5.644 0 50 JKAA CC1(C)C(=O)[C@](C)(CC(=O)c2ccc(Br)cc2)C(=O)O[C@H]1c1ccc(Cl)cc1 1140118 ZKWDOXDHFOHMPP-AVRDEDQJSA-N 463.755 5.575 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 1219995 HSNSNKXXCNPZGU-UHFFFAOYSA-N 494.172 6.026 0 50 JKAA O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 1232154 VZYJKEIYBZAVDV-OAHLLOKOSA-N 485.651 5.335 0 50 JKAA aggregator CCCOc1ccc(-c2csc3ncn(CC(=O)Nc4c(CC)cccc4CC)c(=O)c23)cc1 1912020 PAGRJTZDAKAIIX-UHFFFAOYSA-N 475.614 5.677 0 50 JKAA FC(F)Oc1ccc(-c2cn3c(-c4ccc(Br)cc4)nn4c3c2CCCC4)cc1 2597970 DTHBXBKBDZMJMN-UHFFFAOYSA-N 458.306 6.170 0 50 JKAA CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)N1c2ccccc2Sc2ccccc21 2751206 JLOKLOMCVBKSMY-OAQYLSRUSA-N 497.649 6.700 0 50 JKAA Cc1cc(OC(F)F)ccc1NC(=O)CSc1nccc(-c2cccc(OC(F)F)c2)n1 2808833 YRZXHDVRQQLJKH-UHFFFAOYSA-N 467.444 5.386 0 50 JKAA CC(C)Oc1cccc(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)c1 2867666 LAWQIEGPABUHFN-UHFFFAOYSA-N 450.460 6.960 0 50 JKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc1Br 2935895 COXJQDSMPIOEBL-UHFFFAOYSA-N 465.347 6.525 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc(Br)cc1 2971822 WXTOAMLHEMYIPE-UHFFFAOYSA-N 484.400 5.558 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2999320 ZWKPWDKSAZXVMD-UHFFFAOYSA-N 470.978 5.172 0 50 JKAA Cc1cccc(NC(=O)c2ccccc2O[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c1C 3000923 CPFYVONJFMHSNX-HSZRJFAPSA-N 478.592 6.229 0 50 JKAA O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1ccc(COc2cc(Cl)ccc2Cl)cc1 8454852 XDMLVADWIYTBCR-UHFFFAOYSA-N 496.438 6.947 0 50 JKAA CC[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n1nc(C)c2sc3ccccc3c2c1=O 8587765 FLAXWAUFXVQSPV-MRXNPFEDSA-N 479.911 6.182 0 50 JKAA Cc1ccc(C)c(N2CCN(C(=O)c3c4c(nc5ccccc35)C(=O)N(C3CCCCC3)C4)CC2)c1 8603898 VUNKDWINDJHQPB-UHFFFAOYSA-N 482.628 5.103 0 50 JKAA Cc1c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)sc2ncnc(NCc3ccccn3)c12 12132980 HIHBJDGTHWVJPR-HXUWFJFHSA-N 457.603 5.417 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2ccc(-c3ccco3)cc2)C1 12247428 WXDBBZSSTAXSKX-QFIPXVFZSA-N 470.598 5.752 0 50 JKAA O=C(Nc1ccc(-c2cc(NC(=O)c3ccccc3)n(C(=O)c3ccccc3)n2)cc1)c1ccccc1 16671612 XNRNILKRHBPHQG-UHFFFAOYSA-N 486.531 5.743 0 50 JKAA O=C(COc1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1)N1CCCCC1 19332391 MKFWBJGGLLPJMK-UHFFFAOYSA-N 469.629 5.095 0 50 JKAA Clc1ccc2c(c1)C1=C([C@H](c3ccccc3Cl)O2)[C@H](c2ccccc2Cl)N2N=CNC2=N1 25575370 XEKPODRVPIHVCP-GOTSBHOMSA-N 481.770 6.451 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 25577906 CBGCLQALJOXUOP-JTHBVZDNSA-N 478.206 7.851 0 50 JKAA O=C(CSC(=S)N1CCSCC1)N1N=C(c2ccc3c(c2)CCCC3)C[C@@H]1c1ccccc1 39959675 OKKXNXITVIKUCR-XMMPIXPASA-N 495.739 5.310 0 50 JKAA CC(=O)NC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]23C)O1 253499797 NNRLQJLRICHBII-XBKPASNXSA-N 499.736 6.412 0 50 JKAA biogenic O=C(NC[C@@H]1CCCc2nccn21)c1cc(/C=C/c2ccncc2)nc2ccc(Br)cc12 2325855707 LTCHJDZCRHRQKA-XXIDSNJLSA-N 488.389 5.067 0 50 JKAA COc1ccc([C@@H]2CC(c3ccc(OC)cc3OC(=O)c3ccc(Cl)cc3)=NN2C(C)=O)cc1 1120450 AHBDTMQPAYATAG-DEOSSOPVSA-N 478.932 5.274 0 50 JKAA Cc1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1C 1135246 AUTPPHMANNHXMD-UHFFFAOYSA-N 470.594 5.951 0 50 JKAA Cc1ccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 1160680 YPDUNUSWMYARBP-UHFFFAOYSA-N 495.403 5.579 0 50 JKAA Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cccc(NC(=O)/C=C/c2ccccc2)c1 1183002 FDPUNKQMMRMQGL-XNTDXEJSSA-N 487.560 5.004 0 50 JKAA O=C1C[C@H](c2ccc([C@H]3CC(=O)n4c(nc5ccccc54)S3)cc2)Sc2nc3ccccc3n21 1184486 JBXJMTBWWDNTST-FGZHOGPDSA-N 482.590 6.141 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(OC(C)C)c4)c3)oc2c1 2052367 YHIZYDGYZOMTDU-UHFFFAOYSA-N 459.571 6.026 0 50 JKAA CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(Cl)cc3)cc12 2061259 MDBKCNMEZVJBOR-UHFFFAOYSA-N 468.918 5.028 0 50 JKAA CCOc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1 2087106 DIDLRWQQPLAFSF-QHCPKHFHSA-N 476.989 6.386 0 50 JKAA COc1ccc(Cc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1OC 2290294 NVZLHDTWYPZNGM-UHFFFAOYSA-N 462.509 5.813 0 50 JKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(SC)cc2)cc1 2541784 SPTCHXMXJLCVKD-JWQCQUIFSA-N 454.555 5.221 0 50 JKAA O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2569519 YMEGJWTUWMVZPD-JOCHJYFZSA-N 455.432 5.240 0 50 JKAA in-vitro COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cccc1C 2954843 SSMTUGVTULQMSP-MUUNZHRXSA-N 468.553 6.251 0 50 JKAA C[C@@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 2965128 KATKPZQUUAUGFQ-MRXNPFEDSA-N 463.386 5.066 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccc(F)cc1 2993569 WEERWFVSKSQRSX-AWEZNQCLSA-N 499.620 5.001 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3ccc(C(F)(F)F)cc3s2)c(Br)c1 2999157 NESCWFMSZHLBKP-UHFFFAOYSA-N 461.328 6.117 0 50 JKAA CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCc1ccccc1 8426037 WWAMYCCPAIMDMG-MYYYXRDXSA-N 456.567 5.051 0 50 JKAA COc1cc(CN(Cc2cccnc2)C(=O)/C=C/c2ccccc2Cl)ccc1O[C@H]1CCOC1 12035236 ACROLDVEIQVVOB-NMXNWIABSA-N 478.976 5.154 0 50 JKAA CC(=O)Nc1ccc(CN2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3ccco3)CC2)cc1 12040527 QBYQCRMSWNKXOO-SANMLTNESA-N 495.570 5.112 0 50 JKAA COc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(C)cc2)cc1OCc1ccccc1F 12151866 HQUPIMWXUINCOX-UHFFFAOYSA-N 470.544 5.959 0 50 JKAA O=C(NCc1ccco1)c1cc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)c(Cl)cc1Cl 12374909 PCNCTUKSEYIPBM-UHFFFAOYSA-N 497.444 5.011 0 50 JKAA CN(C(=O)C1CC1)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2scc3c2CCCC3)CC1 12454540 ALNITSVNFCAUKB-XMMPIXPASA-N 486.628 5.237 0 50 JKAA O=C(CSc1nc2ccccc2s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13776780 UWPJXWGXAZBMSE-UHFFFAOYSA-N 459.640 5.322 0 50 JKAA C[C@H](CCN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1)c1ccccc1 14533829 VGAYLJHXXDOUTO-RUZDIDTESA-N 496.655 5.117 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC[C@H](C)c3ccccc3)cnc2n1CC(C)C 14542960 NODJRIABMFICJD-SFHVURJKSA-N 474.561 5.540 0 50 JKAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(Cc2ccc(OCCO)cc2)C1 14996435 CCGHPUORPHATPA-VWLOTQADSA-N 480.612 5.265 0 50 JKAA CC(C)Cn1c(CNC(=O)C2(c3ccc(Cl)cc3)CCC2)nnc1SCc1ccncc1 15069358 BGWUGIJTZFRHJA-UHFFFAOYSA-N 470.042 5.013 0 50 JKAA Cc1ccc(C)c(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3cccc(C)c3n2)c1 20357331 RPKPAAPPSPYPEN-UHFFFAOYSA-N 470.016 6.443 0 50 JKAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@H]3c3ccc(F)cc3)c2n1 21150859 SHZFGIAFULIGGO-FQEVSTJZSA-N 466.463 5.459 0 50 JKAA COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)CC1 245239395 IOIZBKUMHAOUEQ-RHHINDAESA-N 493.651 5.954 0 50 JKAA Cc1c(C)c(C)c(COc2cc(O)c3c(c2)C=CCCCC(=O)CCC[C@H](C)OC3=O)c(C)c1C 254876518 PAWIGCHVLAGHSR-SFHVURJKSA-N 478.629 6.995 0 50 JKAA biogenic O=C1C[C@@H](c2cccc(Oc3ncccn3)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415629 UNTCRSIQYOTLHD-QFIPXVFZSA-N 464.500 5.885 0 50 JKAA Cc1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c(c1)[C@](C)(c1ccccc1)CC(C)(C)N2 1848442446 PYOZNSISMOBJDI-LJAQVGFWSA-N 454.618 5.253 0 50 JKAA Cc1cc(C)c(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(F)cc3)on2)c(C)c1 1857799306 VZTKVHXQDCKPQL-UHFFFAOYSA-N 480.543 6.189 0 50 JKAA C[C@H](CC1CCCCC1)C(=O)N1CCC[C@@H](C2CCN(c3ncnc4ccsc34)CC2)C1 1875337882 IHQNHNIWNGKTBH-DENIHFKCSA-N 454.684 5.753 0 50 JKAA C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)CC(=O)Nc1ccc(OC(F)F)c(Cl)c1 2325879219 MYMLPSCIDCHILB-MRXNPFEDSA-N 484.934 5.912 0 50 JKAA Cc1cc(C)cc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 1146831 NWXSZYSRGRXPPW-UHFFFAOYSA-N 454.617 5.000 0 50 JKAA COc1cc(OC)c(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1Br 1183589 OLRDQWDTVCETKV-IUXPMGMMSA-N 468.756 5.356 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 1204248 GEAKNQBPPCIJER-UHFFFAOYSA-N 457.711 5.928 0 50 JKAA COc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2cccc(C)c2)c(OC)cc1Cl 1431582 UOBMKISLHRITRI-VWLOTQADSA-N 488.975 5.943 0 50 JKAA CCCCSc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 1761296 PFVWZKKPLBSSJC-UHFFFAOYSA-N 460.643 6.558 0 50 JKAA biogenic Brc1cc(Br)c2[nH]c3c(Br)cc(Br)cc3c2c1 2022158 FNHISDQCWYSMTO-UHFFFAOYSA-N 482.795 6.371 0 50 JKAA in-vitro COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2-c2ccc(Cl)cc2)cc1 2508572 XNGFOUMNUYLEAS-UHFFFAOYSA-N 493.032 6.451 0 50 JKAA Cc1ccccc1-c1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)c2ccccc2n1 2737499 MJBVTZLHYCYRDO-UHFFFAOYSA-N 456.589 7.162 0 50 JKAA COC(=O)c1c(NC(=O)c2c(F)cccc2Cl)sc2c1CCCCCCCCCC2 2777283 MWKAERKBRCPCQP-UHFFFAOYSA-N 451.991 6.799 0 50 JKAA CCCC(=O)N[C@@H](c1ccccc1OC)c1c(OC(=O)COc2ccccc2)ccc2ccccc12 2870192 IFZXMMMCRIZSCE-PMERELPUSA-N 483.564 5.839 0 50 JKAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)ccc2Cl)cc1C 2880259 FIZHYZRBWULMFR-UHFFFAOYSA-N 483.804 6.317 0 50 JKAA Brc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)c(Br)c1 2911227 CJCREMQAXZBCRR-UHFFFAOYSA-N 455.153 6.126 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc1 2991177 FVQADZPNSKDFJL-UHFFFAOYSA-N 459.571 6.027 0 50 JKAA CCCC[C@H](CC)C[C@H](CC)COCCN(C)CCOC[C@H](CC)C[C@@H](CC)CCCC 5298611 SBJNERILXQKELG-XFTNXAEASA-N 455.812 8.217 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Br)c(Cl)c3)cc2)cc1 6269933 IZQHTDYOQQSJFG-UHFFFAOYSA-N 479.783 5.464 0 50 JKAA CCN(Cc1ccccc1)C(=O)Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21 8590528 BUAHYAPTWPUMGH-UHFFFAOYSA-N 481.017 5.317 0 50 JKAA COc1ccc(OC)c(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1 12332260 MOENAUCYFYCYRL-RUZDIDTESA-N 496.648 5.500 0 50 JKAA O=C(NCc1cc2ccccc2s1)c1ccc(CN2CCC[C@@H](c3ccccc3)CC2)[nH]c1=O 14889005 AWQIEWWCCLNZPZ-OAQYLSRUSA-N 471.626 5.289 0 50 JKAA C[C@H](NC(=O)c1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12)c1cccc2ccccc12 15776940 ZMWFESMAERVXOZ-SZPZYZBQSA-N 472.588 6.975 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4ccccc4F)sc3n2)cc1 16448840 XOKLTVNBOOCLKZ-UHFFFAOYSA-N 461.440 5.964 0 50 JKAA CCCC[C@@H](C(=O)Nc1ccc(OC)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18140706 NRTFZGUEWNFXED-NGTCRZMDSA-N 494.591 5.085 0 50 JKAA O[C@@H](CN1CCN(Cc2ccccc2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 19720755 DDJRRLCZCHXFJP-QFIPXVFZSA-N 468.428 5.280 0 50 JKAA Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@]32C(=O)Nc3ccc(Br)cc32)cc1 19800565 XIZWMRYTTKXRGR-QPPBQGQZSA-N 460.331 5.106 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCC(Cc2ccccc2)CC1 20168643 ACFPEROCFSMJCW-UHFFFAOYSA-N 464.656 6.243 0 50 JKAA COc1ccc(OC)c(NC(=O)CSc2nnc(-c3csc(C)c3-c3ccccc3)n2C)c1 20294140 XMEISVMLYGYMAM-UHFFFAOYSA-N 480.615 5.267 0 50 JKAA O=C(Nc1ccc(-n2cncn2)c(Cl)c1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20616290 PCYAYBBSTCNOHJ-UHFFFAOYSA-N 488.882 5.592 0 50 JKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C(=O)c2ccc(F)cc2)cc1 25559660 GVRBNAFMGTXDJF-XUZZJYLKSA-N 465.322 5.649 0 50 JKAA Clc1ccc(OCCN2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 54290433 NQFAMKQSNXMWFM-UHFFFAOYSA-N 450.995 5.213 0 50 JKAA BrC1(Br)[C@H]2C[C@@]34CCCC[C@]3(C[C@H]21)C4(Br)Br 71786858 POTPGOCQLWBNLK-YNFQOJQRSA-N 477.860 5.559 0 50 JKAA Cc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100702568 VPHLPYPZWWPVNW-GGAORHGYSA-N 498.218 6.762 0 50 JKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)C1 100815816 TVTJBJDKDCVCKW-AFJIDDCJSA-N 494.668 6.351 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101328237 JRCQKDQMPZHPBB-AMIJONBRSA-N 450.494 5.043 0 50 JKAA BrC1(Br)[C@@H]2C[C@@]34CC=CC[C@]3(C[C@H]21)C4(Br)Br 104289650 GKRZJKHPXKOPBA-KYXWUPHJSA-N 475.844 5.335 0 50 JKAA CC[C@]1(C(=O)c2ccc(Br)cc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)OC 229953217 ZXPTXUOWQDMNMS-BUUDZMLXSA-N 479.326 5.057 0 50 JKAA CC[C@@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(OC)(OC)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257356223 GXUQKUXUEMLIPC-CSIGVUPJSA-N 458.771 8.509 0 50 JKAA COc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccc(OCc6ccccc6)cc5)no4)c3CO2)cc1 263617674 OZLIMYROJSZIBQ-RUZDIDTESA-N 480.524 5.459 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc(-c4ccccc4C(=O)O)o3)C2=C1O 409413900 MCPLYWIGDQNFTB-AREMUKBSSA-N 495.535 6.030 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 1500977025 WVHHZBXERBMTER-HHGGCAHTSA-N 498.748 7.804 0 50 JKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@]12C 1772492425 IQWDZXKZGAIZNS-XZIPDPJASA-N 483.737 6.578 0 50 JKAA CC(C)N1CCC[C@H](Cc2nc(-c3ccc(F)c(Cl)c3)nn2-c2cncc(Br)c2)C1 1875349416 WICXIYLAXPYBJM-OAHLLOKOSA-N 492.824 5.547 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 1875389306 JKSWXHQISYNWHJ-AWEZNQCLSA-N 497.308 5.265 0 50 JKAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=S)N1c1cccc2ccccc12 625257 VXCZEFBHXIYPFB-XNMGPUDCSA-N 459.574 5.969 0 50 JKAA biogenic CSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 1065683 QZASRUIWCSTLCE-UHFFFAOYSA-N 461.008 5.732 0 50 JKAA COc1ccc(CNC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(C)cc2)C[C@@H]3C(F)(F)F)cc1 1077924 MBWXTTPEUIKTQQ-QZTJIDSGSA-N 478.902 5.444 0 50 JKAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1C 1125377 SMXLOIPUTCLYGR-UHFFFAOYSA-N 495.004 5.879 0 50 JKAA COc1cc(C(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc(OC)c1OC 1169203 HDCGLPLLDSJHKQ-UHFFFAOYSA-N 473.312 6.080 0 50 JKAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(Br)o1 1216518 PSVZTIZKFLFMJE-UHFFFAOYSA-N 454.107 5.854 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 2060679 UBIKTFFWPBSAOM-LJQANCHMSA-N 482.646 5.064 0 50 JKAA biogenic CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@H](C)C3)cc1 2182435 BYCYLKWRGLDZOT-HNNXBMFYSA-N 480.561 5.693 0 50 JKAA COc1cccc(C(=O)COC(=O)[C@@H](CC(=O)c2ccccc2)Nc2cccc(Cl)c2Cl)c1 2250828 ROEVAMZGHMYZDY-OAQYLSRUSA-N 486.351 5.482 0 50 JKAA O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccccc1Cc1ccccc1 2799461 VFWCYYSTVHUBMB-UHFFFAOYSA-N 469.488 6.077 0 50 JKAA CSc1cccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)n2C)c1 2862206 LEAVJEXPBMGKQB-UHFFFAOYSA-N 497.473 5.586 0 50 JKAA O=C(CCCCC(=O)Nc1ccccc1Br)Nc1ccccc1Br 3040125 YGDQMFSGHLZXFT-UHFFFAOYSA-N 454.162 5.349 0 50 JKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 8756456 DOCOOFGNPDWCMF-UHFFFAOYSA-N 464.550 5.992 0 50 JKAA CCOc1cc(CN2CCC3(CC2)C[C@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)ccc1O 12166579 QOVRSTHZLVICMN-NDEPHWFRSA-N 498.667 5.731 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1 13482449 YKEPVTYEJGRNAL-DOJUMQAQSA-N 456.826 5.116 0 50 JKAA aggregator O=C(N[C@H](Cc1ccccc1)c1ccccc1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14983810 LEKLGSMRPJZXBX-MUUNZHRXSA-N 497.639 5.303 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN12 15227278 KPGACXOSHLYONZ-NFBKMPQASA-N 467.750 5.855 0 50 JKAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1C 18244934 ATJFGNRGMYXZLM-OALUTQOASA-N 487.383 5.026 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCC(Cc2ccccc2)CC1 20220731 RUEZWDSYGQBYOA-UHFFFAOYSA-N 450.629 5.853 0 50 JKAA COC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 20395047 XASCAWRZQVFJSP-OALUTQOASA-N 455.576 5.513 0 50 JKAA Cc1cccc(C)c1-n1nnnc1C1(NCCc2c(C)[nH]c3c(Cl)ccc(Cl)c23)CCCCC1 20506620 NKLJCBFZSKBIAS-UHFFFAOYSA-N 497.474 6.367 0 50 JKAA CN(C)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2)N2N=CNC2=N3)cc1 25560686 PNTNMFDRXVFTKX-RPBOFIJWSA-N 455.949 5.210 0 50 JKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 55529232 AXBKPKQFUULIDR-UHFFFAOYSA-N 457.618 5.458 0 50 JKAA CC(C)(C)[C@@H](c1cccc2ccccc12)N1C=[N+]([C@@H](c2cccc3ccccc23)C(C)(C)C)CC1 86012702 JJLICLMPJAVROV-QRRGNZNSSA-N 463.689 8.224 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(N(C)C)cc1 239309884 HWSHRYFTGHYBCB-DQLDEKQLSA-N 472.610 5.891 0 50 JKAA CCOc1ccc(C2=NN3[C@H](c4ccc(OC)c(Br)c4)Oc4ccccc4[C@H]3C2)cc1 248261664 WUPTVYJAUFZUSN-RDGATRHJSA-N 479.374 6.099 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@]6(CC[C@H](C)CN6C(C)=O)[C@@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 254410017 CUIHFVBXGFUGAP-DDASHWRFSA-N 497.720 6.117 0 50 JKAA COc1ccccc1[C@H]1CC(=O)Oc2cc3c(c(O)c21)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3 254707089 MYNUBSUOSNTHMV-LAUBAEHRSA-N 478.541 5.324 0 50 JKAA biogenic O=C1C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1 409415476 LIPGKOISMHKTGE-IBGZPJMESA-N 488.879 5.676 0 50 JKAA biogenic CC1=CC[C@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H](O)[C@@H](C)CCC1 604980545 XOZIUKBZLSUILX-BHCXQKCPSA-N 491.694 5.266 0 50 JKAA Cc1ccc(-c2nc([C@H]3C[C@H]3c3ccccc3)sc2NC(=O)c2ccc(Br)cc2)cc1 1857799104 NWVARULZHLDLNH-VXKWHMMOSA-N 489.438 7.404 0 50 JKAA O=C(NCc1ccccc1)c1ccc(NCc2nc3c(s2)C[C@H](c2ccccc2)CC3)cc1 2325853498 RFULZEPNVBCUGP-HSZRJFAPSA-N 453.611 5.958 0 50 JKAA Fc1ccc(Oc2ccc(-c3noc(-c4cc5ccc(OC(F)F)cc5o4)n3)cc2)cc1F 2325878343 LTMSMNNRGBYTLJ-UHFFFAOYSA-N 456.351 6.822 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 865644 QCPAZNNKAISNSI-CABCVRRESA-N 499.718 6.212 0 50 JKAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN1C(=O)CSC1=O 969486 VPVRSXCALOYRAE-OAQYLSRUSA-N 456.567 5.340 0 50 JKAA CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 1142243 XDUKYAKPGXWELF-UHFFFAOYSA-N 479.631 5.060 0 50 JKAA O=C(CSc1nnc(-c2cccc(Br)c2)o1)Nc1ccccc1C(F)(F)F 1154649 FFPRJBYRVRVLSE-UHFFFAOYSA-N 458.259 5.249 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccccc1Br 1413909 AFIBRCYBFQBCPV-UHFFFAOYSA-N 470.323 5.523 0 50 JKAA COc1ccc(-n2c(SCc3cccc(Cl)c3)nc3sc4c(c3c2=O)CCCC4)cc1 1814274 SOPINKCJRZYOQT-UHFFFAOYSA-N 469.031 6.280 0 50 JKAA CC1(C)CN=C(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(OC(F)(F)Cl)cc2)S1 2192039 RBRZTWHTTGSICA-UHFFFAOYSA-N 460.333 6.428 0 50 JKAA CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1 2466172 QQOWGVVTVRTWFM-QFIPXVFZSA-N 478.415 5.132 0 50 JKAA CSc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2)N2NC=NC2=N3)cc1 2542280 NNPCGABVDIDHAE-DNQXCXABSA-N 458.974 5.866 0 50 JKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(OC(F)F)cc3)c2C(=O)OC)C1 2735396 PGZQTWQETGWCKF-AWEZNQCLSA-N 451.535 5.930 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 2859264 XIILXVFRYFAFEJ-NSHDSACASA-N 455.798 5.559 0 50 JKAA CC(C)c1ccccc1NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2Cl)o1 2996815 ZQBMZGACJFNEIP-UHFFFAOYSA-N 480.417 6.242 0 50 JKAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 3051467 HZXHAPSITLFWFG-LJQANCHMSA-N 466.821 5.561 0 50 JKAA Cc1ccccc1-n1c(CNC(=O)[C@@H]2CCOC(C)(C)C2)nnc1SCc1ccccc1Cl 11790327 BVEGWJKDGFJJDP-GOSISDBHSA-N 485.053 5.343 0 50 JKAA COc1ccc(CNc2nc(C)c(-c3ccn(C4Cc5ccccc5C4)n3)s2)c(OC)c1OC 12048175 HLIQJKPSOLNTQY-UHFFFAOYSA-N 476.602 5.293 0 50 JKAA C[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C 12056163 QKTUNKFZBKSMGW-KRWDZBQOSA-N 494.567 5.422 0 50 JKAA COc1ccc(C[C@@]2(CCC(=O)NC(C)(C)CC34CC5CC(CC(C5)C3)C4)CCC(=O)N2)cc1OC 12165311 ASUAUJYUAYMHGW-SWFOCRBASA-N 496.692 5.177 0 50 JKAA COCCN(Cc1cc2ccc(OC)cc2nc1-c1cccc(C)c1)C(=O)c1csc(C)n1 12191196 YASBBNBOGSJRLF-UHFFFAOYSA-N 461.587 5.273 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NC[C@H](C)c3ccccc3)cnc2n1CC(C)C 14541266 HTQBGVSMPFMXGC-IBGZPJMESA-N 485.588 5.342 0 50 JKAA C[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N21 15024585 XEKQRBOHMVAARW-CLYVBNDRSA-N 474.387 7.559 0 50 JKAA CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)c(C(C)(C)CC)c1 19880666 WWWGFZBBVCXASM-UHFFFAOYSA-N 450.667 7.070 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cccc([N+](=O)[O-])c4)Oc4ccc(Br)cc4[C@H]3C2)cc1 36352137 MLWVGOLPNXWRCB-GGAORHGYSA-N 480.318 5.608 0 50 JKAA Cc1csc([C@H](C)N(C)C2CCN(c3cccc(NC(=O)CCCc4ccccc4)c3)CC2)n1 55154741 UXIHJPVTFCIFSU-QFIPXVFZSA-N 476.690 6.075 0 50 JKAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100624630 LEECASCTIWGMMQ-WBYKHBECSA-N 475.504 5.059 0 50 JKAA CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21 205987523 KJAAPZIFCQQQKX-NDEPHWFRSA-N 461.533 5.442 0 50 JKAA COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6F)coc5c43)c(O)nc2c1 263586748 XNDKGGNHQGMROA-SFHVURJKSA-N 483.451 5.303 0 50 JKAA biogenic CC[C@@H](OC1CCCC1)c1nc(-c2ccc(NC(C)(C)C)cn2)nn1-c1ccc(Cl)cc1 2325828368 FOEWBDJEOGHQPD-JOCHJYFZSA-N 454.018 6.603 0 50 JKAA O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 995705 ULZYHNZMEFDATB-UHFFFAOYSA-N 451.309 6.232 0 50 JKAA O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)[C@H]1CC(c2cccc(Br)c2)=NO1 1126317 CUOJUSPSCBEDLP-LJQANCHMSA-N 494.176 5.132 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 1143427 TWZDJKSNPDWPLU-UHFFFAOYSA-N 497.831 5.785 0 50 JKAA O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2374780 HWUAOOIUUSDTOP-UHFFFAOYSA-N 469.504 6.266 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1cc(OC)c3c(c1)OCO3)N(C(=O)CC)c1ccccc1-2 2845364 WLJCTDROGFLEQK-XMMPIXPASA-N 494.573 5.002 0 50 JKAA O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1ccc2c(c1)OCO2 2857219 MBQBCKQZAJKOFG-UHFFFAOYSA-N 484.249 5.080 0 50 JKAA COc1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5cc6ccccc6oc5=O)cc4)cc3)nc2c1 2865930 VVTBKXSAKIICFF-UHFFFAOYSA-N 488.499 6.529 0 50 JKAA CCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 2879885 JXINQZYVUHLPMP-UHFFFAOYSA-N 472.397 5.935 0 50 JKAA CCCOc1ccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1 2963443 FOVNVFMDACSSKV-UHFFFAOYSA-N 452.274 7.460 0 50 JKAA Cc1ccc(-c2c(C(=O)c3ccccc3Br)nc3scc(-c4ccccc4)n23)cc1 5297769 JNIBVOLVPJXRQD-UHFFFAOYSA-N 473.395 7.032 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(OCC)c1OCC 9892052 AJQJGNXYENJMIV-UHFFFAOYSA-N 462.546 5.316 0 50 JKAA C[C@@H](NC(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12)c1nccs1 11995251 YOKVXKDUNGGSHE-MRXNPFEDSA-N 459.575 5.351 0 50 JKAA C/C(=C\c1ccco1)CN1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(C3CCCC3)C2=O)CC1 12036776 ANAUKDJLZSSMBF-UFNWUFBOSA-N 479.596 5.010 0 50 JKAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)CCc2ccccc2Cl)CC1 12133373 XSFLCFHOJSDKNZ-XMMPIXPASA-N 476.995 5.269 0 50 JKAA CCN(CC)C(=O)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c(OC)c1 12411583 RAYPWCDYLPSESK-UHFFFAOYSA-N 491.975 5.109 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 13961105 KIHZQOCZDUWUFZ-UHFFFAOYSA-N 455.383 6.377 0 50 JKAA COc1ccc([C@@H]2CCN(Cc3ccc(Sc4nncn4C)o3)c3ccccc3S2)cc1C 15004018 ASRLKMYIOCCGND-QFIPXVFZSA-N 478.643 6.120 0 50 JKAA O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1 16361208 QYURAWZVDDNHDS-UHFFFAOYSA-N 490.094 5.074 0 50 JKAA COC(=O)c1cccc(COc2ccc3occ(C(=O)c4cc(OC)c(OC)c(OC)c4)c3c2)c1 226848746 XFYMYDBRZPQOHP-UHFFFAOYSA-N 476.481 5.055 0 50 JKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1 1875272809 YRBFMWKIJWJGLP-UHFFFAOYSA-N 495.505 7.020 0 50 JKAA CC1CC(C(=O)N(CCc2ccc(Cl)cc2)C[C@H](O)C(F)(F)F)(c2cccc(Cl)c2)C1 1875343200 FUGDWYNBDDOQJH-BGWLNWIQSA-N 474.350 5.656 0 50 JKAA C[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N(C)CC(=O)NC(c1ccccc1)c1ccccc1 1875347780 XCTQIKLORVXOCK-SFHVURJKSA-N 469.412 5.536 0 50 JKAA Clc1ccccc1-c1nc(CC2CC(n3cnnc3)C2)n([C@@H]2CCCN(Cc3ccccc3)C2)n1 1875348324 NHCLVPTXXUPUCR-OOMBGRCJSA-N 488.039 5.221 0 50 JKAA O=C(Nc1ccc(CC[C@H](O)c2ccccc2)cc1)Nc1cc(-c2ccccc2)nn1C1CC1 1875351894 MSPYJTXMSZNQRD-SANMLTNESA-N 452.558 6.195 0 50 JKAA O=C(Cc1ccccc1)Nc1cc(NC(=O)c2cnn(Cc3ccccc3)c2C(F)(F)F)ccc1F 2325852889 XENKPSXXBGJTLW-UHFFFAOYSA-N 496.464 5.523 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1cc(F)ccc1N(C)C 2325861505 RYBMUGHPASYUOD-IBGZPJMESA-N 494.574 5.238 0 50 JKAA C[C@@H]1CCN(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)[C@H](C)C1 647422 RXPRFRZRQQBNDY-CHWSQXEVSA-N 462.903 5.428 0 50 JKAA O=C1c2ccc(Br)cc2C(=O)N1CNc1ccc(Oc2ccc(Cl)cc2)cc1 853042 KCGQLDGDXJLZSG-UHFFFAOYSA-N 457.711 5.560 0 50 JKAA Cc1cccc(C(C)C)c1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 1117868 KQRZJEAVXQKMJP-UHFFFAOYSA-N 462.921 5.195 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(C)C)cc2)S(C)(=O)=O)cc1C 1143749 LFEAIHBPCXNSBJ-UHFFFAOYSA-N 450.604 5.645 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)cc1 1174315 WAAYCEDBOKNCNB-UHFFFAOYSA-N 489.553 5.219 0 50 JKAA CCOc1ccc(-c2nc3c(c(CC)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)cc1OCC 2064138 AXFZUEGYLSFVIS-UHFFFAOYSA-N 497.595 6.618 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccc(Cl)c2C)cc1 2980894 FVUJOOAYTMUPID-UHFFFAOYSA-N 477.413 5.122 0 50 JKAA Cc1cccc(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccccc3C(F)(F)F)cc2)c1C 3612355 YCGYTSCKAVQXQD-QGZVFWFLSA-N 456.464 5.981 0 50 JKAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)C(c4ccccc4)c4ccccc4)cc3)CC2)cc1 4122846 LSSXPEFINQDZQK-UHFFFAOYSA-N 489.619 5.728 0 50 JKAA O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 8829380 BCPGHOLXXWXVIO-FSNWXROXSA-N 497.662 5.806 0 50 JKAA Clc1ccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)cc1 12279295 XCXCNFFTLCMVMY-DEOSSOPVSA-N 483.081 5.631 0 50 JKAA CCC(=O)N(CC[C@H](c1ccc(OC(C)C)cc1)c1ccccc1OC)Cc1ccc(OC)cc1 12660778 OLDXQXRSEQAGNB-HHHXNRCGSA-N 475.629 6.452 0 50 JKAA biogenic Brc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)cc1 13809696 HFCWVXWVLFCWKC-DHIUTWEWSA-N 457.331 5.253 0 50 JKAA Cc1cc(Br)cc2c1NC(=O)C2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 16294042 NFMHDPLHSCKYIU-UHFFFAOYSA-N 456.343 6.007 0 50 JKAA COc1ccc(NC(=O)c2cc(-c3ccccc3OC)nc3c(C)c(Cl)ccc23)cc1OC 16392170 BBSJJMIQKWZFQE-UHFFFAOYSA-N 462.933 6.142 0 50 JKAA CCCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)s1 20568603 SPDPTMBIJHMNDY-UHFFFAOYSA-N 465.962 6.003 0 50 JKAA Brc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 25559683 FABVMXIOAKGBLA-FXAWDEMLSA-N 474.152 6.047 0 50 JKAA O=C(O)c1ccccc1Sc1ccc(OCCCN2CCN(Cc3ccc(Cl)cc3)CC2)cc1 25584678 XBXVEIDWEUQFPX-UHFFFAOYSA-N 497.060 5.776 0 50 JKAA C(N1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1)=[N+]1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1 71773445 RKWMIVFPGFFTSZ-XEXPGFJZSA-N 457.641 7.882 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](C1CCCCC1)O2 100727069 GEENFNFPCNHBDI-AHWVRZQESA-N 451.397 7.597 0 50 JKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN(C)[C@H]2CCc3ccccc32)cc1OC 247966086 GOXXNSYMZODYIK-GOTSBHOMSA-N 475.614 5.062 0 50 JKAA COc1cc(OC)cc([C@H]2CC(c3c(O)nc4cc(C)ccc4c3-c3ccccc3)=NN2C(C)=O)c1 253430942 YOXISIBTBNYDLY-AREMUKBSSA-N 481.552 5.631 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 257350633 YVXZAWFNDQLXBU-BWGPBBNSSA-N 492.788 9.333 0 50 JKAA COc1ccccc1Oc1cc(-c2nc(C[C@@H]3CC4(CCC4)CO3)n(Cc3cccs3)n2)ccn1 1875349032 KNKCVVUHLBWNLO-HXUWFJFHSA-N 488.613 5.753 0 50 JKAA CC(C)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1sc(C(=O)O)cc1Br 2325852833 VGHKVQGCZFOUGE-UHFFFAOYSA-N 472.304 5.152 0 50 JKAA O=C(N[C@H](Cc1ccccc1)C1CC1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862283 OUGDQLKLWBWZAK-MUUNZHRXSA-N 473.580 5.293 0 50 JKAA Cc1cc(C)n(C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)n1 626710 XQECFFFFRVHGKB-INIZCTEOSA-N 477.200 5.194 0 50 JKAA COc1ccc(OC)c([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)c1 632253 ZJJNHZGAFXYTGY-RPBOFIJWSA-N 472.932 5.161 0 50 JKAA O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl 674407 IAHWYNLPFONNBC-UHFFFAOYSA-N 496.243 5.405 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)cc1Cl 1072863 HURJPQIBIRTXDI-UHFFFAOYSA-N 487.002 5.403 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 1128285 WMCGSMPOHBMTTA-UHFFFAOYSA-N 471.022 5.662 0 50 JKAA CCOC(=O)[C@H](Oc1ccc2c(=O)c(Oc3ccccc3OC)c(C)oc2c1)c1ccccc1 1131728 FKLXHSUDPGFIMB-AREMUKBSSA-N 460.482 5.586 0 50 JKAA biogenic CCc1ccc(C(=O)C[C@@]2(C)C(=O)O[C@H](c3ccc(Br)cc3)C(C)(C)C2=O)cc1 1147081 BVIRUZCSUXQSMQ-HYBUGGRVSA-N 457.364 5.484 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1nnc2ccccc21 1205815 IBZGWYBEXRUJTO-MUUNZHRXSA-N 475.552 5.568 0 50 JKAA aggregator COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4Cl)cc3n2)cc1 1216692 WSAVOJHFCZVKMG-UHFFFAOYSA-N 481.261 5.983 0 50 JKAA COc1cc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)ccc1OCc1ccc(Cl)cc1 1768472 FTAJQKRAOAPXLG-UKTHLTGXSA-N 461.867 6.598 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 2081500 NROMRUZXQHCWKV-UHFFFAOYSA-N 456.954 7.661 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1cccc(F)c1)Nc1ccc(Br)cc1-2 2094863 GVTBUQRMHYHHDM-SFHVURJKSA-N 461.360 5.836 0 50 JKAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccc1Cl 2443048 WODWYAZQIWZFDK-UHFFFAOYSA-N 487.757 5.390 0 50 JKAA COc1ccc(OCc2nnc(SCC(=O)c3ccc(OC(F)F)cc3)n2-c2ccccc2)cc1 2597845 VYFBJGABAQTMSX-UHFFFAOYSA-N 497.523 5.431 0 50 JKAA CCc1c(C)sc(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)c1C(=O)OC(C)C 2734063 VVZAAAKHZANGLZ-UHFFFAOYSA-N 488.609 6.660 0 50 JKAA Cc1sc(NC(=O)[C@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)c(C(N)=O)c1-c1ccc(F)cc1 2772985 CZKFTCLVZZGNAK-UXHICEINSA-N 450.579 6.001 0 50 JKAA Cc1cccc(NS(=O)(=O)c2cccc3c(S(=O)(=O)Nc4cccc(C)c4C)cccc23)c1C 2886116 IYXPUEAEPPDFCT-UHFFFAOYSA-N 494.638 5.675 0 50 JKAA O=P(Nc1ccc(SC(F)(F)F)cc1)(Oc1ccccc1F)Oc1ccccc1F 2963472 TYDFBRMXJBJFGI-UHFFFAOYSA-N 461.348 7.255 0 50 JKAA O=C(COC(=O)CSc1ccc2c3ccccc3n(CCc3ccccc3)c2c1)NCc1ccco1 2971775 YTMYKERZDHXVOM-UHFFFAOYSA-N 498.604 5.582 0 50 JKAA COc1ccc(C(=O)C[C@@H](Nc2ccc(Br)cc2)c2ccc(OC)c(OC)c2)cc1 2976884 JHVKQJYCBWEQPV-OAQYLSRUSA-N 470.363 5.901 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(Br)cn3)c3ccccc3n2)c1 6396901 ZUTCIXXWTBPRSV-UHFFFAOYSA-N 464.319 5.329 0 50 JKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 8455351 DTXFEEUVMGCCRQ-QXCHSPKTSA-N 482.436 7.195 0 50 JKAA CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OCC 8606623 ADEJAQBPZYUDSQ-MHZLTWQESA-N 484.556 5.029 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 9235675 BTMAOWATSDZCPN-UHFFFAOYSA-N 489.906 5.789 0 50 JKAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NC1C2CC3CC(C2)CC1C3 11983355 HJDOEDFYFPEPIK-UHFFFAOYSA-N 475.658 5.345 0 50 JKAA O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)[C@H]1COc2ccccc2O1 12273876 VNWYFZMTQLOFIU-QGZVFWFLSA-N 454.857 5.185 0 50 JKAA Cc1cccc2sc(NC(=O)c3cc(-c4ccco4)nc4onc(-c5ccccc5)c34)nc12 13641541 IRPIHLPHWCTMNO-UHFFFAOYSA-N 452.495 6.320 0 50 JKAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NC3CCCCCC3)cc12 14744404 WGTLEKIMSBWILT-UHFFFAOYSA-N 492.620 5.175 0 50 JKAA COC(=O)c1sc2nc(CN3CCC(C)CC3)ccc2c1NC(=O)c1ccccc1Cl 14994442 ABMKZEPJOJZMTB-UHFFFAOYSA-N 457.983 5.221 0 50 JKAA Cc1ccc(C(=O)N(Cc2ccco2)Cc2cc3ccc(Cl)cc3nc2N2CCOCC2)cc1 15002030 CEJHYFYINNKIIJ-UHFFFAOYSA-N 475.976 5.469 0 50 JKAA CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccs4)cc3Cl)CC2)cc1 16361103 DTOUILSTWWCALX-UHFFFAOYSA-N 484.021 5.405 0 50 JKAA COc1ccc(CCNC(=O)C[C@@H]2c3ccccc3Sc3ccc(Cl)cc32)cc1OC 16381981 RPRVTCWRBGXMFP-LJQANCHMSA-N 453.991 5.703 0 50 JKAA O=C(O)C(CCCCC(C(=O)O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 19799898 ZHDIDAPRJGVWQM-UHFFFAOYSA-N 478.588 6.689 0 50 JKAA Cc1nn(-c2ccc(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)cc2)c(C)c1Cl 20617044 WCNHLQDAAHWELP-UHFFFAOYSA-N 453.877 5.362 0 50 JKAA COc1ccccc1/C=C\C1=NN(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2OC)C1 22018933 RGTRCSRNGVFRCC-HVMBHNBBSA-N 452.476 6.743 0 50 JKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4ccc(F)cc4Cl)cc3)nn2)c(C)c1C 72436905 ZRLZEDHAPVEMBV-UHFFFAOYSA-N 450.905 5.376 0 50 JKAA O=C(CCCC(=O)[C@H](C(=O)c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1Cl 100721957 UJPOHLSATRYVQL-XMMPIXPASA-N 454.353 6.338 0 50 JKAA CC1(C)[C@H]2[C@H]([C@@]3(c4ccccc4)O[C@@]2(c2ccccc2)c2cc4ccccc4cc23)S1(=O)=O 104312153 RWKPZDOWCZICDI-KFADFNFCSA-N 452.575 5.563 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(OCc5ccc(Cl)cc5)cc4)Oc4ccccc4[C@H]3C2)cc1 239331193 KGZJODOEMITZMW-DGPALRBDSA-N 496.994 7.170 0 50 JKAA C[C@H](NC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F)c1ccccc1 239412466 SSJBPYBBMIVHEH-WHOFXGATSA-N 499.356 5.858 0 50 JKAA O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2 616573530 RDDLWMWIRXGSJM-XBXARRHUSA-N 479.791 5.674 0 50 JKAA CC(=O)NCCN(Cc1ccc(Cl)cc1Cl)C(=O)C1(c2ccc(C(F)(F)F)cc2)CCC1 1875342924 NETWRNBSELSXRG-UHFFFAOYSA-N 487.349 5.599 0 50 JKAA O=C(Nc1cc2c(cn1)CCCC2)N1C[C@@H](C[C@@H]2COCCN2Cc2ccccc2)c2ccccc21 1875351688 FRSATGPBKMQBFB-CLJLJLNGSA-N 482.628 5.387 0 50 JKAA O=C(NC[C@H](O)c1ccc(-c2ccccc2)cc1)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1 2325873515 KAVZKGSJQOUGSO-SANMLTNESA-N 476.498 6.895 0 50 JKAA C[C@H](Oc1ccccc1)C(=O)Nc1cccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c1 839398 BSRXJPQERFAYKZ-IBGZPJMESA-N 461.521 5.867 0 50 JKAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(O)cc2)n2nc(-c3ccc(Cl)cc3)nc2N1 940780 OZORCYDMJZAUPW-QFIPXVFZSA-N 457.921 5.232 0 50 JKAA CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)c(Br)cc1OCc1ccc(C)cc1 1112801 BGUPMKHUPDQIMZ-ODLFYWEKSA-N 489.435 5.155 0 50 JKAA Cc1cccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c1 1232318 VEOMNUBLHYDDSS-HNNXBMFYSA-N 451.206 5.061 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccc1 1857017 NCRVWACIVRPBSD-UHFFFAOYSA-N 485.638 6.281 0 50 JKAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 2243710 GVCLAQFMSVKNKH-JOCHJYFZSA-N 466.331 5.504 0 50 JKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cc(Cl)ccc3n2)cc1 2284634 WFCALVDHBNRKCM-UHFFFAOYSA-N 494.772 6.666 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1 2404303 LCNLAURLISDXNK-UHFFFAOYSA-N 453.523 5.783 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c3ccccc3n2)cc1OC 2741937 PJGKNPLJNYHFMC-UHFFFAOYSA-N 487.581 5.211 0 50 JKAA CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(C(F)(F)F)cc1 2805660 VROQSQDAVMLLRT-UHFFFAOYSA-N 477.454 5.338 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2NC(=O)c2ccc(C)c(C)c2)cc1C 2811776 UDSXWJYVTHQNNE-UHFFFAOYSA-N 476.576 6.656 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1sc2cc(Cl)ccc2c1Cl 2862056 CDMJABAUZOLHLW-UHFFFAOYSA-N 475.319 6.316 0 50 JKAA Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)cc1 2921514 AACUMNYIIRAIRB-UHFFFAOYSA-N 464.568 8.450 0 50 JKAA biogenic O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)c1ccc(COc2ccc(Cl)cc2Cl)o1 8455220 ZLTQUBQXIJLZQD-UHFFFAOYSA-N 486.399 6.540 0 50 JKAA Cc1cc(=O)c(C(=O)NCCCc2ccncc2)c2n1-c1ccccc1S[C@@H](c1ccsc1)C2 12121575 NJIOUVPKHWFPND-RUZDIDTESA-N 487.650 5.355 0 50 JKAA COc1ccc(CCC(=O)Nc2ccc(-c3nc(CNC(=O)[C@H](C)c4ccccc4)c(C)o3)cc2)cc1 12157057 SHQWZAYDJLAPRX-HXUWFJFHSA-N 497.595 5.650 0 50 JKAA COc1ccccc1[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(F)cc3)=NN21 13382023 XRDJFMNRAINCCB-NFBKMPQASA-N 453.311 5.839 0 50 JKAA CC(C)n1c(SCc2cccc(Br)c2)nnc1-c1csc2c1CC[C@@H](C)C2 14057616 BGIUFHWBTODTMR-CQSZACIVSA-N 462.482 6.767 0 50 JKAA Cc1ccc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)Nc3ccccc3)c2)s1 14752535 LFTSBRUGYAHWDJ-UHFFFAOYSA-N 469.632 5.142 0 50 JKAA CSc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccc4c(c3)OCO4)c(N(C)C)nc2c1 14987243 FPYSHOGFUQFJLL-UHFFFAOYSA-N 475.570 5.187 0 50 JKAA CC(=O)Nc1cc(CNCc2ccc(-c3ccccc3Cl)o2)cc(C(=O)N2CCCC2)c1 14992223 RTPVFNDBDQDBLA-UHFFFAOYSA-N 451.954 5.084 0 50 JKAA COc1ccc(/C=C/CN2CCC(O)(c3ccc4oc(C(=O)N5CCCCC5)cc4c3)CC2)cc1 15007522 HFEQEMSZDSGHEO-AATRIKPKSA-N 474.601 5.064 0 50 JKAA O=C(NCCc1ccccc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1 16192464 VLEUPIFWKFNIAH-CJLVFECKSA-N 483.793 5.232 0 50 JKAA O=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1-c1ccn(Cc2ccc(Cl)cc2)n1 20530352 JGOSWOSWDAMDCM-UHFFFAOYSA-N 450.976 5.675 0 50 JKAA COc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1OC 44075910 ZJRNXDIVAGHETA-GQCTYLIASA-N 477.990 5.713 0 50 JKAA in-vitro CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1Br 55529342 XFXPUTWENDOWBS-UHFFFAOYSA-N 494.433 5.422 0 50 JKAA CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138216623 BALQHTAUOZEFSF-XAMWDVODSA-N 469.603 5.575 0 50 JKAA CCN1C2=C(C[C@@H](c3ccccc3)C=C2)[Si](c2ccccc2)(c2ccccc2)c2ccccc21 169816527 OBUUJXANGWURIK-SANMLTNESA-N 455.677 5.534 0 50 JKAA CCCC[Sn](CCCC)(CCCC)O[C@@H](C1=CCCCC1(C)C)c1ccoc1 169827583 KVHFXNUJNCYOAR-HHUWXINPSA-N 495.336 8.820 0 50 JKAA Cc1c(CC(=O)NC[C@@H]2CCCN3CCCC[C@@H]23)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 170613437 WPEHEVJHESFRGZ-CUNXSJBXSA-N 498.623 5.746 0 50 JKAA Cc1c(-c2ccc(C(=O)O)cc2)c(C)c(-c2ccc(C(=O)O)cc2)c(C)c1-c1ccc(C(=O)O)cc1 220912814 PBPZGWJKXHZWFE-UHFFFAOYSA-N 480.516 6.707 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc([N+](=O)[O-])cc3)cc(O)c2C(=O)O1 254626778 BYUIOHLYMPLHMO-KRWDZBQOSA-N 453.491 5.361 0 50 JKAA biogenic CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3C[C@H](O)[C@@]2(O)C1 257347838 VOKRVQWGBJYQCH-XOGGIGDWSA-N 462.715 6.125 0 50 JKAA COc1cccc(CN(C)C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C2CC2)c1 299799530 GZTKSBTYQWZCGT-UHFFFAOYSA-N 473.602 5.166 0 50 JKAA C[C@H](CCC(=O)NCCC1=CCCCC1)[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 1857525591 LJUXDQVJXWJXEQ-QELNEMHZSA-N 499.780 6.400 0 50 JKAA C[C@H](CCC(=O)Nc1cccnc1)[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 1857525604 MSLLTPAWMJEVBY-WBGQJDSDSA-N 468.682 5.427 0 50 JKAA CC(C)(C)OC(=O)Nc1ncc(C(=O)Nc2ccc(-c3nc4c(F)cccc4[nH]3)cc2)s1 1875353199 XOMQBQRXMLRSLC-UHFFFAOYSA-N 453.499 5.425 0 50 JKAA O=C(c1ccc(CSc2nc3ccccc3s2)cc1)N1CCO[C@@H]2c3ccccc3OC[C@H]21 2325862363 RDLJXQVQVVVQJI-ZJSXRUAMSA-N 474.607 5.563 0 50 JKAA CC(C)=CCC/C(C(=O)O)=C1\CC[C@]2(C)[C@@H]1C[C@H](O)[C@H]1[C@]2(C)[C@@H](O)C[C@H]2[C@@H](C)[C@@H](O)CC[C@]21C 2332918498 VYHHOMDLVBXTJZ-UPAZSZJDSA-N 474.682 5.095 0 50 JKAA CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1 950170 MPBXIDHMRUSUSN-UHFFFAOYSA-N 488.371 6.687 0 50 JKAA Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)COc2ccc(C(C)C)cc2)c1 1004668 OVSKZQOYVUZHPL-UHFFFAOYSA-N 461.587 5.263 0 50 JKAA CC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C(F)(F)F)C2=O)C(=O)c1ccccc1 1121087 QYIVACGYKFJDJF-NRFANRHFSA-N 481.426 5.324 0 50 JKAA CCCc1ccc(Oc2c(C(F)(F)F)oc3c(C)c(OCC(=O)OC)ccc3c2=O)cc1 1154512 YFQNLVVAHXNMMW-UHFFFAOYSA-N 450.409 5.417 0 50 JKAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1ccccc1I 1170525 ZMNFVHAOGUZIJG-UHFFFAOYSA-N 488.716 5.239 0 50 JKAA CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccccn2)N(c2ccc(Br)cc2)C3=O)cc1 1404732 PVOULAVFKNCNCQ-HSZRJFAPSA-N 475.346 5.383 0 50 JKAA Cc1ccc(-n2c(SCc3ccc(Cl)cc3Cl)nnc2-c2ccc(Cl)cc2)cc1 1827406 XRRVSSGJLJGWEC-UHFFFAOYSA-N 460.817 7.495 0 50 JKAA O=C(c1ccc(C(=O)n2c3ccccc3c3ccccc32)cc1)n1c2ccccc2c2ccccc21 2023540 CJBTVXIJUSQZIO-UHFFFAOYSA-N 464.524 7.279 0 50 JKAA Fc1ccccc1CSc1nnc2c(n1)O[C@@H](c1ccccc1Cl)Nc1ccccc1-2 2087243 MYKOSZGUPNPVRL-NRFANRHFSA-N 450.926 6.127 0 50 JKAA CCOc1ccc2nc(Nc3nc(C)c(Cc4cccc5ccccc45)c(=O)[nH]3)nc(C)c2c1 2411448 ITSHZHXMWMMGQS-UHFFFAOYSA-N 451.530 5.216 0 50 JKAA COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)Cc1ccc(OC)c(OC)c1 2759957 YHBDKIJNCJATRF-UHFFFAOYSA-N 461.539 5.553 0 50 JKAA Cc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3N2)cc1 2840333 HNEMSGXEOBXYRM-QZTJIDSGSA-N 484.856 6.479 0 50 JKAA COc1ccccc1-c1c(C)nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12 2846875 UFBZQANDXSLBQN-UHFFFAOYSA-N 462.269 6.162 0 50 JKAA O=C(c1ccccc1)[C@@H]1Nc2ccccc2-c2nnc(SCc3ccc(Cl)cc3)nc2O1 2878485 QZJIXFWNUOKQJE-HSZRJFAPSA-N 460.946 5.498 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl)OCc1ccccc1 3130562 JHKBUYVEAYWLIT-GOSISDBHSA-N 482.820 5.749 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C(=O)c2ccc(C)cc2)cc1 8426760 SYTRKLHLMAFOPT-WIOPSUGQSA-N 477.358 5.519 0 50 JKAA CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccc(C)cc4)CCC[C@@H]3[C@H]2c2ccc(C)cc2)n1 8454931 FWGMVVWNDFIOIP-MHAKDPNMSA-N 473.020 6.610 0 50 JKAA Cc1nc2sc(C(=O)N(C)c3ccccc3)c(NC(=O)c3ccccc3Cl)c2c(C)c1C 8590729 LNZYCHWRWVHCFL-UHFFFAOYSA-N 463.990 6.404 0 50 JKAA C[C@@]1(C(=O)NCCCCCCCCCNC(=O)[C@]2(C)CC2(Cl)Cl)CC1(Cl)Cl 8681092 MQYFVUPOBYAPOW-IRXDYDNUSA-N 460.273 5.117 0 50 JKAA Cc1ccc(CCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2-c2ccccc2)o1 8682709 KHKKXPVULHEMJH-UHFFFAOYSA-N 487.412 5.992 0 50 JKAA COc1cc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c(OC)cc1Cl 9209957 GIGIFDYJPHOUBI-UHFFFAOYSA-N 497.060 5.702 0 50 JKAA Cc1cc(=O)oc2cc(NC(=O)c3cc(-c4ccco4)nc4onc(-c5ccccc5)c34)ccc12 13641209 AYIRHKKNUODBJV-UHFFFAOYSA-N 463.449 5.817 0 50 JKAA O=C(CSCc1ccccc1)Nc1cc(NC(=O)CSCc2ccccc2)cc(C(=O)O)c1 13798971 FMCNWTDNBZEVQL-UHFFFAOYSA-N 480.611 5.129 0 50 JKAA COc1cccc(C[C@@H](C2CCN(CC[C@H](C)c3ccccc3)CC2)N(C)C(=O)c2ccccn2)c1 14882343 ADYRIJXXZTVRRX-NGQVCNFZSA-N 485.672 5.679 0 50 JKAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cccc(Cl)c2)cc1OCc1ccco1 14884047 VFRFRSXRMVCNSD-OAQYLSRUSA-N 455.938 5.342 0 50 JKAA O=C(Cc1cccc(Cl)c1)Nc1ccc(N2CCC(NC3Cc4ccccc4C3)CC2)cc1 14979535 NBKUBGNIPYZHRJ-UHFFFAOYSA-N 460.021 5.247 0 50 JKAA CC(=O)c1ccc(C(=O)N2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)cc1 14997162 AAEOWXPBEUOJLA-UHFFFAOYSA-N 498.623 5.105 0 50 JKAA O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1nc(-c2ccccc2)cs1 20100893 RSYLDRYLBKXXLG-UHFFFAOYSA-N 468.626 5.156 0 50 JKAA c1ccc(C(c2ccccc2)N2CCN(Cc3csc(-c4ccc5c(c4)OCO5)n3)CC2)cc1 20509578 DTJXBHVYTDITEV-UHFFFAOYSA-N 469.610 5.446 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)cc1Br 25582760 FWHJTWJYALBHFY-UTKZUKDTSA-N 475.795 6.415 0 50 JKAA Fc1ccc(F)c(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)c1 55283426 NAQKDYZRGGTDPR-OAQYLSRUSA-N 494.563 5.804 0 50 JKAA CCCCN1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)O[C@H]2C1=O 229968790 QLJHOAUIKCEVSN-IPMKNSEASA-N 453.753 5.293 0 50 JKAA COc1cccc([C@H](CNC(=O)c2csc(Nc3ccccn3)n2)c2c[nH]c3ccccc23)c1OC 1875350842 BXAGQMBDHHJPOQ-FQEVSTJZSA-N 499.596 5.342 0 50 JKAA C[C@@H](OC(=O)c1ccccc1C(=O)c1ccc(Br)cc1)c1nc2ccccc2n1C 2325862421 SZWLREBJGJFBHU-OAHLLOKOSA-N 463.331 5.485 0 50 JKAA Cc1ccn2cc(-c3cccc(NC(=O)c4cccc(I)c4)c3)nc2c1 629528 IONUCQNGARFMOM-UHFFFAOYSA-N 453.283 5.167 0 50 JKAA COc1ccccc1NC(=O)c1sc2ncn(Cc3ccc(C(C)(C)C)cc3)c(=O)c2c1C 936972 RLPSAQVMLOXFSH-UHFFFAOYSA-N 461.587 5.373 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)cc1C 992943 WRZFSIYIMPVXKS-UHFFFAOYSA-N 486.351 5.667 0 50 JKAA CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2cc(Cl)ccc2OCc2ccccc2)NC(=S)N1 1123351 QDNRLHIFSKNRNW-QHCPKHFHSA-N 498.435 6.004 0 50 JKAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)c1cc2cc(Cl)ccc2oc1=O 1424346 ZSSZAILZQMICSM-UHFFFAOYSA-N 464.827 5.107 0 50 JKAA CCCCN(CCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cc12 1587067 YUZOLQMLSSEUPF-DEOSSOPVSA-N 479.879 7.798 0 50 JKAA CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 1773544 JRHOYFBLVXFJBR-UHFFFAOYSA-N 473.620 5.039 0 50 JKAA Cc1ccc(-n2c(SCC(=O)c3ccccc3Cl)nc3sc4c(c3c2=O)CCCC4)cc1 2343417 VQRXQHXPSONSBS-UHFFFAOYSA-N 481.042 6.263 0 50 JKAA CSc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 2877532 AIMXQFOUCCHDHQ-UHFFFAOYSA-N 461.008 5.204 0 50 JKAA COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc3ccccc3o2)c(OC)c1 8603986 CROZOFFMCURDTJ-UHFFFAOYSA-N 456.454 5.701 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)C2CCC2)nc1CNC(=O)[C@H](C)Oc1cccc(Cl)c1 11969805 JPUOSNRPQFYYSI-INIZCTEOSA-N 467.953 5.126 0 50 JKAA Cc1[nH]c2ccc(C(=O)N(Cc3ccncc3)Cc3ccc(OCc4cccc(F)c4)cc3)cc2c1C 12152730 VKONHHMFWPZAKP-UHFFFAOYSA-N 493.582 6.740 0 50 JKAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NC3C4CC5CC(C4)CC3C5)CC2)cc1 12453719 QUNMZSBRPRWICL-UHFFFAOYSA-N 459.634 5.087 0 50 JKAA COc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)cc(OC)c1 12512682 SOPYRRBHGDQKDU-HHHXNRCGSA-N 496.648 5.500 0 50 JKAA Cc1ccc(-n2c(/C=C3\C(=O)N(Cc4ccccc4)c4ccccc43)nc3ccccc3c2=O)cc1 13590247 HQMGXIBSKBOGSI-XHPQRKPJSA-N 469.544 5.782 0 50 JKAA C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 59152830 ADUITIIKCJOZSC-UHFFFAOYSA-O 483.676 7.132 0 50 JKAA CCCN1C/C(=C\c2ccc(C)o2)C2=NN(/C(C)=C\C(=O)OCC)[C@H](c3ccc(C)o3)[C@@H]2C1 138474070 DUTYUKABQLVQFN-DCUYMLQUSA-N 451.567 5.094 0 50 JKAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 245329157 XTWMYHIEGIATNO-ZONZVBGPSA-N 484.596 5.824 0 50 JKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3c(sc4ncn(CCc5ccco5)c(=O)c34)C[C@H]12 247962303 RBHRLCFHKQSZOZ-OFKKAEEBSA-N 486.637 5.872 0 50 JKAA biogenic COc1ccc([C@@H](NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)C(C)C)cc1 263585260 GUWOBZPTTOOIGA-ZCYQVOJMSA-N 479.621 5.136 0 50 JKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc(OCc4ccccn4)cc3)C2=C1O 409413448 DPJKOROAZHLTFH-MHZLTWQESA-N 492.579 6.046 0 50 JKAA Cc1ccc(-c2nc(NC[C@H](c3ccc(C)cc3)N(C)C)c3oc(-c4ccccc4)nc3n2)cc1 825171053 MOAWAKSNLZMMAQ-XMMPIXPASA-N 463.585 6.283 0 50 JKAA Cc1sc(CNC(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)nc1-c1ccccc1 2325711028 SVBUIWDNMJYGFH-UHFFFAOYSA-N 457.559 6.084 0 50 JKAA CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccc(OC)cc1 1129917 INHOALQBRPFATA-UHFFFAOYSA-N 475.412 5.084 0 50 JKAA COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1 1149625 XIEHGWCRUOPJQZ-UHFFFAOYSA-N 450.586 5.450 0 50 JKAA Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)c(Br)c2)c(C)c1 1186798 HEPFXJFEGLOTLU-UHFFFAOYSA-N 453.336 5.336 0 50 JKAA O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cccc(Cl)c1Cl 1995065 XKDUHKDWKWIVSH-UHFFFAOYSA-N 462.130 6.816 0 50 JKAA Clc1cc(-c2ccccc2)nc2ccc(Cc3ccc4nc(-c5ccccc5)cc(Cl)c4c3)cc12 2164666 JMOVXNSSWHPQPL-UHFFFAOYSA-N 491.421 9.015 0 50 JKAA Cn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 2845639 FUCFGNOXLYCEKD-UHFFFAOYSA-N 476.052 5.242 0 50 JKAA aggregator CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2CC)sc(C)c1C 2853455 YVDPBOCZORRVGF-UHFFFAOYSA-N 479.027 5.204 0 50 JKAA CC[C@H](C(=O)c1ccc(Cl)cc1)[C@@H](c1ccc(Br)cc1)C(C(=O)OC)C(=O)OC 2856976 HFMIUFQFTMXNIF-ZWKOTPCHSA-N 481.770 5.057 0 50 JKAA COc1ccc(CN2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(SC)cc2)cc1 2862151 PMCCUEJOOSJFNS-VWLOTQADSA-N 471.578 5.886 0 50 JKAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1Br 2869855 RKAMRURVOILRPE-UHFFFAOYSA-N 495.417 6.650 0 50 JKAA O=C(Nc1ccc(-c2ccc(NC(=O)c3ccccc3)c(C(=O)O)c2)cc1C(=O)O)c1ccccc1 2924918 MNMABTNNPLWOIW-UHFFFAOYSA-N 480.476 5.255 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccccc1 3130798 XEVBJIUFOGKGCA-CQSZACIVSA-N 471.624 5.406 0 50 JKAA Cc1cc2nc3s/c(=C\c4ccc(-c5ccc(OC(F)(F)F)cc5)o4)c(=O)n3c2cc1C 3622631 YONXBTZDWFEPRQ-JAIQZWGSSA-N 456.445 5.232 0 50 JKAA CCC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)cc2)c1 5918539 NVICYTFVVXNGRV-UHFFFAOYSA-N 489.531 6.029 0 50 JKAA COc1cc(CN(Cc2ccccn2)C(=O)c2ccccc2F)ccc1OCCc1cccs1 12098540 HHQNNJKRKAQXPP-UHFFFAOYSA-N 476.573 5.755 0 50 JKAA COc1cc(NC(=O)/C=C/c2ccc(C(C)C)cc2)ccc1NC(=O)c1cc2ccccc2o1 12382916 LDAOHYFQJBSVHB-XNTDXEJSSA-N 454.526 6.469 0 50 JKAA Cc1ccc(NC(=S)N[C@@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 13468317 FCGKYYPMEJTENP-HXUWFJFHSA-N 480.848 5.490 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 13881141 MDMPFTGZKBUZTO-UHFFFAOYSA-N 497.831 5.785 0 50 JKAA COc1ccc(-c2ccc(C(=O)N3CCC(n4c(C5CCC5)nc5cc(F)ccc54)CC3)o2)cc1 14989188 QFWFHIHERJLVQK-UHFFFAOYSA-N 473.548 6.189 0 50 JKAA COCCN(Cc1cc2cc3c(cc2nc1-c1ccc(Cl)cc1)CCC3)C(=O)Cc1ccsc1 14992631 HVUGXBSNRAQENL-UHFFFAOYSA-N 491.056 6.323 0 50 JKAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c1 16156399 XUDNDQNGVJBTDP-UHFFFAOYSA-N 454.617 5.000 0 50 JKAA Cc1sc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)c(C(=O)NC2CCCCC2)c1C 16392706 YWSYNBYWKQZWFI-UHFFFAOYSA-N 484.625 6.290 0 50 JKAA Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCN(Cc3ccccc3)CC1)CC[C@@H](C)C2 19989117 OUOFSQIHHBBXMR-HXUWFJFHSA-N 487.669 5.392 0 50 JKAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1 20214136 GNWTYLBWHSENOD-RTBURBONSA-N 461.418 5.284 0 50 JKAA CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 20214763 NXXWCUMYIKPYEM-UHFFFAOYSA-N 493.702 5.911 0 50 JKAA CCCOC(=O)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 135708897 XZYFVNJYAXNICQ-STEAMIEHSA-N 459.539 5.115 0 50 JKAA C[C@H](CCC(=O)NCc1cccnc1)[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 206182965 RVZKCJDKHIMLLG-NEUZUBKWSA-N 482.709 5.105 0 50 JKAA COc1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(C)cc3)[C@@](C)(O2)[C@H]1C(=O)Nc1ccc(Cl)cc1 230093243 LAQTZRKIGNLRFU-PLXFJCCSSA-N 494.016 5.456 0 50 JKAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OC(F)(F)F)cc4)[C@H]3C2=O)cc1 245309403 CPVCJMVMLUVMEX-DNVJHFABSA-N 498.457 5.035 0 50 JKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C 253614005 DESKMGPXRKEZPC-CPURKMODSA-N 490.681 5.708 0 50 JKAA CCCC[C@H](CC)C[C@@]1(C[C@H](CC)CCCC)c2ccccc2-c2ccc(Br)cc21 256502675 JAWAIXIROBPNSH-HVUMLAPRSA-N 469.551 9.929 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 1775975503 BYFQIMLVZDLKRY-MSOLQXFVSA-N 460.382 6.641 0 50 JKAA CC[C@H](c1ccccc1)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)s1 1776005061 ZDMJEHCGXHHYER-LJQANCHMSA-N 468.586 5.589 0 50 JKAA Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(C[C@H](O)c3ccc(Cl)c(Cl)c3)C2=O)cc1C 1875346598 IOUNAIMYQGQQDK-WIOPSUGQSA-N 469.368 5.139 0 50 JKAA COc1ccc(-c2cc(-c3nc(-c4ccc(-c5cccc(CO)c5)cc4F)no3)n[nH]2)cc1OC 2325879285 PKIBCVPQBARGKN-UHFFFAOYSA-N 472.476 5.109 0 50 JKAA Cc1ccc(NC(=O)C2(C)CCN(Cc3ccccc3)CC2)cc1Nc1nccc(-c2cccnc2)n1 2325879358 RQYHCDHPIGGOHY-UHFFFAOYSA-N 492.627 5.831 0 50 JKAA Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccccc1Oc1ccccc1 1075715 FECKWSGBWGOMMF-UHFFFAOYSA-N 494.613 5.416 0 50 JKAA Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NC2CCCCC2)cc1 1795614 FFUKLXUANOMUSY-LFVJCYFKSA-N 497.422 6.782 0 50 JKAA O=c1c2c(nc(SCCc3ccccc3)n1-c1ccccc1)-c1ccccc1CC21CCCC1 1822838 VPNPCDFUQLURAM-UHFFFAOYSA-N 464.634 6.602 0 50 JKAA C[C@@H]1CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(OC(F)(F)Cl)cc2)S1 2192035 HLIPZHIEPMKJPF-SNVBAGLBSA-N 480.751 6.691 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 2218281 UKIJEYVKUHYFHO-UHFFFAOYSA-N 485.590 5.958 0 50 JKAA O=C(COc1ccc(Cl)c(Cl)c1)N(Cc1ccc(Cl)cc1Cl)c1cccc(Cl)c1 2464414 CILKTFNKDXUBTP-UHFFFAOYSA-N 489.613 7.566 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)sc2c1CC[C@@H](C(C)(C)C)C2 2783326 BNAKNGWFPOPPED-WIYYLYMNSA-N 471.663 6.489 0 50 JKAA O=C(Nc1ccc(I)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1 2861231 ZKPUOWMUMWHMMH-UHFFFAOYSA-N 467.262 5.317 0 50 JKAA Cc1ccc(CSC2=Nc3ccccc3C3=N[C@@H](CCC(=O)NC4CCCCC4)C(=O)N23)cc1 2967684 WEZBENFPJUBATD-QHCPKHFHSA-N 474.630 5.116 0 50 JKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](Sc1ccccc1)c1ccccc1 8720907 BDPVDELGRQZPHU-IBGZPJMESA-N 455.423 7.196 0 50 JKAA Cc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)Cc3csc(C)n3)CC2)cc1 11785216 SKVRXTBLQFLGKO-UHFFFAOYSA-N 460.603 5.095 0 50 JKAA CCC(=O)N[C@H](C)c1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1cccc(Cl)c1 12034479 ANKOCWMJXXFESW-CYBMUJFWSA-N 468.932 5.819 0 50 JKAA O=C(c1ccc(-c2ccccc2)cc1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 12151846 VPWYMTUERULLRZ-RUZDIDTESA-N 478.592 6.007 0 50 JKAA CC(C)(C)c1ccc(C2=N/C(=C\c3ccc(Br)cc3)C(=O)N2Nc2ccccc2)cc1 12381690 FRTZYMZIBDVGCR-QJOMJCCJSA-N 474.402 6.404 0 50 JKAA Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCN(C)C4)c2)OCCN(Cc2ccccn2)C3)s1 14879910 MPENQEKTJNAPLD-OAQYLSRUSA-N 463.647 5.234 0 50 JKAA COc1cc(CN2CCC[C@H](C)C2)ccc1OCCCNC(=O)c1ccc(C(F)(F)F)cc1 14970519 MUCKOTAUENKVRA-SFHVURJKSA-N 464.528 5.145 0 50 JKAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(N3CCC(Oc4cccnc4)CC3)CC2)c1 14971764 MPSMJHFYUYKXMT-UHFFFAOYSA-N 498.671 5.555 0 50 JKAA CC(C)C(=O)N1CCC(O)(c2ccc3oc(C(=O)N4CCC[C@@H](c5ccccc5)CC4)cc3c2)CC1 14979384 RMUBHFDHEIXVIK-HSZRJFAPSA-N 488.628 5.309 0 50 JKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cnn(-c3ccccc3)c2)CC1 14980945 FYVXRQXXZYCVQJ-UHFFFAOYSA-N 471.523 5.279 0 50 JKAA CCOc1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 15769060 XDHOCNJVXJSVGD-UHFFFAOYSA-N 479.385 5.226 0 50 JKAA Cc1ccc(S(=O)(=O)N2N=C(c3c(C)cc(C)cc3C)C[C@H]2c2ccc(Br)cc2)cc1 16740122 ULQBKHDVRNBHSK-DEOSSOPVSA-N 497.458 6.223 0 50 JKAA Cc1ccc(-n2c(S[C@H](C)C(=O)c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 19892222 WDWPLQJHKAPOPZ-QGZVFWFLSA-N 460.624 5.998 0 50 JKAA Cc1oc2c(C)c3oc(=O)c(CCC(=O)NC[C@@H]4CCCN5CCCC[C@@H]45)c(C)c3cc2c1C 170613377 CRQJLYHMKYQRQL-RDPSFJRHSA-N 464.606 5.086 0 50 JKAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)c(C)c3)CC2=O)cc1 334162981 SYOHCRKJHFHQEX-ISKFKSNPSA-N 499.611 5.012 0 50 JKAA CCOc1ccc2sc(NC(=O)[C@@H](Sc3ccc4ccccc4n3)c3ccccc3)nc2c1 334163296 NQYQFHSVELXYEY-DEOSSOPVSA-N 471.607 6.715 0 50 JKAA Cc1c(OCc2c(F)cccc2Cl)c(-c2ccno2)cc2c(-c3ccccc3)cc(=O)oc12 828407729 GIFYFFJPDHEHEL-UHFFFAOYSA-N 461.876 6.795 0 50 JKAA O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1 1875340230 QVNRSGLDLIUOBK-UHFFFAOYSA-N 459.981 5.308 0 50 JKAA CCOC(=O)CN(C(=O)[C@H]1[C@H]2c3ccc(Cl)cc3C[C@H]21)[C@@H](C)c1cccc(Br)c1 1875346582 IDMXXJIDMVQNJV-LAOAPLBVSA-N 476.798 5.141 0 50 JKAA O=S(=O)(CC1(c2ccccc2)CCCC1)NC[C@@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1 1875352400 FQHUIZSNXSXFGW-SANMLTNESA-N 474.626 5.278 0 50 JKAA Cc1sc2nc(-c3cccnc3)nc(N(CCC(=O)O)Cc3ccc(F)c(F)c3)c2c1C 1875360054 XRPSTYKRLZWVFS-UHFFFAOYSA-N 454.502 5.130 0 50 JKAA COc1ccc(-c2cc(C(=O)NCc3ccc(Oc4ccc(Cl)c(C)c4)cc3)no2)cc1OC 2050024884 GGJKYMLOZIACPI-UHFFFAOYSA-N 478.932 6.043 0 50 JKAA C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1cc(F)ccc1N(C)C 2325861506 RYBMUGHPASYUOD-LJQANCHMSA-N 494.574 5.238 0 50 JKAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc(Cl)cc1 681190 YGYIJNMQKCDGPN-UHFFFAOYSA-N 472.975 5.095 0 50 JKAA O=C(Nc1cccc(Cn2cccn2)c1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1073391 TWUIZGSOQSRGPE-UHFFFAOYSA-N 484.357 5.556 0 50 JKAA Cc1ccc(N2CCN(C(=O)c3cc(-c4ccccn4)nc4c(C)c(Cl)ccc34)C[C@H]2C)cc1 1073760 LNEZIYSIJBGFHP-LJQANCHMSA-N 471.004 5.918 0 50 JKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1Cc1ccc2c(c1)OCO2 1123238 VNZVZAQOYKFQIY-QFIPXVFZSA-N 463.848 5.060 0 50 JKAA COc1cc(NC(=S)NC(=O)c2cc3ccccc3o2)ccc1NC(=O)c1ccccc1Cl 1140672 JEPPRUBCHSJABU-UHFFFAOYSA-N 479.945 5.474 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1Cl 1174465 LCHKFMMLLHBUEL-UHFFFAOYSA-N 492.922 5.460 0 50 JKAA C[C@]12C(=O)N(c3ccccc3OC(=O)Cc3ccccc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1181169 MOFXEHWCMIAQMD-MTKNZQBHSA-N 499.566 5.621 0 50 JKAA CCOC(=O)CSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 1788491 YXORNVHWTWGVQO-FQEVSTJZSA-N 496.673 5.454 0 50 JKAA CCOC(=O)c1ccc(C(=O)OCC)c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)c1 2105119 BYTUSJZQVQOYPT-UHFFFAOYSA-N 496.563 6.124 0 50 JKAA Cc1cc(C)c(-n2nnnc2SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)c(C)c1 2192316 HLOAMJWBDDCLMA-UHFFFAOYSA-N 494.045 6.163 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nc3ccccc3c2=O)cc1 2262790 ISQJREDZUFARPM-UHFFFAOYSA-N 480.387 5.187 0 50 JKAA O=C(Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1)Nc1ccc(Cl)cc1Cl 2297125 BULYMCGFLZZTBX-UHFFFAOYSA-N 494.256 7.229 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2-c2ccc(Cl)cc2)cc1 2508573 RQPJDODCKIXUSD-UHFFFAOYSA-N 499.423 6.289 0 50 JKAA O=C(c1sc2ccccc2c1Cl)N(C(=O)c1sc2ccccc2c1Cl)C1=NCCS1 2825676 OXPQGFXORQNDML-UHFFFAOYSA-N 491.446 6.808 0 50 JKAA COc1ccc(CN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Br)c2)cc1 2859439 NTWPWGYTZLGPEN-QFIPXVFZSA-N 476.326 5.310 0 50 JKAA O=C(Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl)c1ccc(Br)o1 2865850 RRLVJDSZFLNSDK-UHFFFAOYSA-N 468.159 6.878 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1c(Cl)cccc1Cl)Nc1ccc(Br)cc1-2 2874013 SBAJGFJJQIXVER-OAHLLOKOSA-N 470.179 5.833 0 50 JKAA Clc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 2915150 XXUDUUOHTHFDFB-XZOQPEGZSA-N 491.776 5.907 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 2983996 ZYWNSWTWOWPZDV-UHFFFAOYSA-N 496.032 6.025 0 50 JKAA COc1cc(C=O)cc(OC)c1OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 3004722 MATAOMXRZVYTJI-UHFFFAOYSA-N 490.515 6.013 0 50 JKAA O=C(Nc1cccc(Oc2ccc(NC(=O)c3ccco3)c(NC(=O)c3ccco3)c2)c1)c1ccco1 8721747 UZXCLQWSWZWADX-UHFFFAOYSA-N 497.463 6.015 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 9235673 AQOIBCLXANXLFI-UHFFFAOYSA-N 479.561 5.909 0 50 JKAA Fc1ccc(Cc2nc3cccnc3n2C2CCN(C3CCN(CCc4ccccc4)CC3)CC2)cc1 12163792 CMPHNOFCCXLJMJ-UHFFFAOYSA-N 497.662 5.505 0 50 JKAA COc1ccc(CN(C(=O)c2cn3ccsc3n2)C2CCCC2)cc1OCc1cccs1 12242368 BKHGLCBVORLVJN-UHFFFAOYSA-N 467.616 5.630 0 50 JKAA C[C@H]1S[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)N(c2ccc(F)cc2)C1=O 12416984 SPVJLOUABDYLHY-OYLFLEFRSA-N 452.938 5.347 0 50 JKAA CCOc1c([C@H](C(=S)Nc2ccccc2)c2ccccc2)s/c(=N\c2ccccc2)c2ncnn12 15776450 CLPPMLKTNYYRHQ-BQVFPFIHSA-N 497.649 5.993 0 50 JKAA COc1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2Br)cc1 16115721 SSVWQCDLNFIMSX-KGENOOAVSA-N 485.765 5.521 0 50 JKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccc(Cl)cc23)c1 16392669 INDBJSPKEDWRGG-UHFFFAOYSA-N 490.943 5.920 0 50 JKAA COc1ccccc1NC(=O)Nc1nnc(-c2ccccc2SCc2ccc(Cl)cc2)s1 17180470 FHGIWNSRPLQMLR-UHFFFAOYSA-N 483.018 6.803 0 50 JKAA Cc1nc([C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cccc(Cl)c2)C4)cs1 20451079 VUOOKPZGBNZKRE-SUMWQHHRSA-N 471.051 5.133 0 50 JKAA CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 25582058 GSQJNZBAMQEOBT-ISKFKSNPSA-N 451.339 6.393 0 50 JKAA Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 33086776 MBUYWURAQHFDFV-HNNXBMFYSA-N 461.469 5.059 0 50 JKAA Brc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@@H]2[C@H]3c2ccccc2)cc1 34895788 OEYRRPJGBREHPR-UFZRHRTKSA-N 465.479 7.678 0 50 JKAA COc1cccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)c3ccccc3F)c(Cl)nc12 170612647 KTXDHEIIIUYXFC-HSZRJFAPSA-N 473.935 6.336 0 50 JKAA COc1cccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(Cl)cc3)c3ccccc3n2)c1 170614089 ZUCSELAWDNNUCJ-VWLOTQADSA-N 497.023 7.376 0 50 JKAA COc1cc(N2CC(O)=C(c3nc(-c4ccc(Cl)cc4)cs3)C2=N)cc(OC)c1OC 252536412 IMSNANBJHHGCLJ-UHFFFAOYSA-N 457.939 5.256 0 50 JKAA CC(=O)N1C[C@H](C)CC[C@@]12O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253527852 JXAZKNVJWYDQJY-STLZTSIRSA-N 455.683 5.546 0 50 JKAA CCOC(=O)c1[nH]c2ccccc2c1-c1nc(-c2ccccc2)c(-c2oc(C)cc(=O)c2O)[nH]1 1848443309 GBRSNBVQIUQGQZ-UHFFFAOYSA-N 455.470 5.036 0 50 JKAA COc1ccc(-c2csc(-c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)cc3)n2)cc1OC 1857800688 PTADZYRDBXAZGO-UHFFFAOYSA-N 486.014 6.122 0 50 JKAA O=C(OCc1nnc(-c2ccccc2Br)o1)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1c1ccccc1 1875338687 HPROWOQLISUSLB-LVNJIZSUSA-N 451.320 5.148 0 50 JKAA O=C(Nc1ccc(F)cc1)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccccc3Cl)n2)C1 1875389276 IKHYSDNFZOQENJ-HNNXBMFYSA-N 479.865 5.355 0 50 JKAA O=C(Nc1ccc2c(c1)OCCO2)[C@H](c1ccccn1)N(C(=O)c1ccccc1)C1CCCCC1 2325826417 AJOBFGBRTFXHMY-SANMLTNESA-N 471.557 5.008 0 50 JKAA CC(C)=CCC/C(C(=O)O)=C1\CC[C@]2(C)[C@@H]1C[C@H](O)[C@H]1[C@]2(C)[C@H](O)C[C@H]2[C@@H](C)[C@@H](O)CC[C@]21C 2332918497 VYHHOMDLVBXTJZ-QZHAJTJQSA-N 474.682 5.095 0 50 JKAA COc1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)c1 1074736 WSDTVWUJMNTZDM-UHFFFAOYSA-N 488.565 5.322 0 50 JKAA COc1ccc(OCCn2cc(/C=C3/N=C(c4ccccc4F)OC3=O)c3ccccc32)cc1 1117817 QYUHGDFDZYPYGC-LFVJCYFKSA-N 456.473 5.213 0 50 JKAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccc(Cl)cc1 1120763 VSMMSSIKBJEVTG-UHFFFAOYSA-N 470.023 5.781 0 50 JKAA CCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)cc1 1122777 GGLMUGCLYGWESP-UHFFFAOYSA-N 497.425 5.040 0 50 JKAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)c2ccc(C)cc2)cc1 1202291 VKENCDAULNDFJH-UHFFFAOYSA-N 495.453 5.858 0 50 JKAA COc1ccc(CCn2c(-c3ccc(Br)cc3)nc(=S)c3c2CCCC3)cc1OC 1889965 HHEJUDMYJKFNOW-UHFFFAOYSA-N 485.447 6.181 0 50 JKAA COc1ccc([C@H]2Nc3ccc(I)cc3C(=O)N2c2ccc(C)cc2)cc1 2086001 MPGGDIGJPQNLMX-NRFANRHFSA-N 470.310 5.379 0 50 JKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccc(C(=O)O)cc2)Nc2ccccc2-3)cc1 2113845 GDJSUWKILGVFCJ-JOCHJYFZSA-N 456.527 5.341 0 50 JKAA C[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)o1)C(=O)NC(c1ccccc1)c1ccccc1 2181405 QOVXZKVDJZRVOH-OAHLLOKOSA-N 484.408 6.430 0 50 JKAA CCN(CC)C(=O)COc1ccc(-c2nnc(Nc3ccc(OC)cc3)c3ccccc23)cc1 2340136 PDESKNPBJYFNOM-UHFFFAOYSA-N 456.546 5.296 0 50 JKAA Cc1cccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccc(Br)cc2)c1 2597935 WOTXGBRLMMGPQX-UHFFFAOYSA-N 493.430 6.044 0 50 JKAA O=C(Cc1ccc(Cl)cc1)Nc1cc2ccccc2cc1NC(=O)Cc1ccc(Cl)cc1 2838695 QDOJHSHYMXKVND-UHFFFAOYSA-N 463.364 6.509 0 50 JKAA CC(C)C[C@@H](NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 2859525 IINLKQSIESSNOI-MRXNPFEDSA-N 469.463 5.993 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)n1 2877024 QNDDCAUDCKMMIF-PKOBYXMFSA-N 486.523 5.410 0 50 JKAA Cc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1 2883731 NCPIYWXWRWXBOZ-UHFFFAOYSA-N 476.964 6.329 0 50 JKAA Brc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN32)cc1 8439913 LVKZOTJPFAJHLM-YLJYHZDGSA-N 490.220 6.515 0 50 JKAA CC(=O)c1ccccc1C(=O)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12040231 XHTMTYAYMJWMKG-HKBQPEDESA-N 491.587 5.790 0 50 JKAA C[C@H](Oc1ccccc1)C(=O)N1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccsc2)CC1 12050387 ONLRYSQAYDKCSV-FNZWTVRRSA-N 494.632 5.277 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC[C@H]3CC=CCC3)cnc2n1Cc1ccccc1 14732938 KMKJHYYFXDEOJK-IBGZPJMESA-N 484.556 5.485 0 50 JKAA c1ccc(Cn2c(-c3ccccc3)c(-c3ccccc3)[n+](-c3ccccc3)c2-c2ccccc2)cc1 15770809 JQFCIALMJLISBM-UHFFFAOYSA-N 463.604 7.814 0 50 JKAA CCc1c(C)sc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)c1C(=O)Nc1ccccc1OC 20191410 SYKWJGZGAQPQGL-RBUKOAKNSA-N 469.006 6.275 0 50 JKAA CCc1c(C)sc(NC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c1C(=O)OC 20191474 WNZGGSSYBWPWPO-UHFFFAOYSA-N 490.654 5.745 0 50 JKAA c1ccc2c(c1)C1C3=C4C5c6ccccc6C(c6ccccc65)[C@H]4[C@@H]4CCCC[C@H]4[C@H]3C2c2ccccc21 101009955 RRBWENYMZIHSCD-VAUNBYJESA-N 488.674 8.917 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 101172908 WVHHZBXERBMTER-GZBFPUCASA-N 498.748 7.804 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1Cl 105311217 RMPLURDXSMZORX-PVFTVIPPSA-N 494.416 5.600 0 50 JKAA CCOc1cccc([C@@H]2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2C(C)=O)c1 170614146 MNKQRVWCIVKIJQ-VWLOTQADSA-N 485.971 6.357 0 50 JKAA COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccccc3OC)C2)c1 170615665 QXLHMOOQWABGNO-IBGZPJMESA-N 485.334 5.059 0 50 JKAA O=C(Cc1csc(-c2ccc(F)cc2)n1)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775970856 FALRQFCOSLKNFP-JOCHJYFZSA-N 485.584 5.048 0 50 JKAA CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)c3ccc(Br)cc3)c2)cc1 1056295 JFFOFWQSMRHQNO-UHFFFAOYSA-N 453.288 5.081 0 50 JKAA CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)s1 1073360 DNBLEYLPVNUGKN-UHFFFAOYSA-N 451.935 5.613 0 50 JKAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 1108697 NCYIQDAYECBVDG-UHFFFAOYSA-N 483.804 5.159 0 50 JKAA COc1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1138186 PTZUVDFVZOLZLL-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc(Cl)cc1 1171003 OFSLKWDXOWLXDK-JOCHJYFZSA-N 463.946 5.408 0 50 JKAA COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1Br 1515956 GXVLNMWWSVWJNY-UHFFFAOYSA-N 459.727 5.616 0 50 JKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3cccc(F)c3)ccc2c1=O 1777135 YCYQIHJKAZGNIN-UHFFFAOYSA-N 458.363 5.846 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(Br)cc3)o1)Nc1ccccc1-2 2068827 GCDSDROYAIYNSW-IBGZPJMESA-N 467.348 5.786 0 50 JKAA CC(C)(CNC(=O)C(c1ccccc1)c1ccccc1)CNC(=O)C(c1ccccc1)c1ccccc1 2115071 OFXBKNAWNVGIBD-UHFFFAOYSA-N 490.647 5.909 0 50 JKAA CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1Cl 2841244 VIMGRZTYVRIWCO-UHFFFAOYSA-N 471.207 6.009 0 50 JKAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 2879626 MPKFLBPAJGZBLB-UHFFFAOYSA-N 464.315 5.792 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)cc2)cc1 6229168 GLCDTFNDLPLWFS-AREMUKBSSA-N 488.634 6.268 0 50 JKAA Cc1ccc2[nH]c(=O)c(-c3cc(-c4ccccc4)c4cc(Cl)ccc4n3)c(-c3ccccc3)c2c1 8425717 SSTDEQOJWWIMOI-UHFFFAOYSA-N 472.975 8.039 0 50 JKAA CC[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n1nc(C)c2sc3ccccc3c2c1=O 8587764 FLAXWAUFXVQSPV-INIZCTEOSA-N 479.911 6.182 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1Cl 9246749 QLOPXKXTOPHYLP-UHFFFAOYSA-N 482.030 6.451 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1ccccc1OCc1ccccc1)N(C(C)=O)c1ccccc1-2 12379463 UBWFKNVHVGUTEH-RUZDIDTESA-N 470.554 5.284 0 50 JKAA CCn1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2Cl)CCCC3)n1 20215411 QMTSATXQNOLYBK-UHFFFAOYSA-N 463.390 5.655 0 50 JKAA O=C(c1scc2c1CCCC2)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 20867170 LGCDGTIGNTYAPL-UHFFFAOYSA-N 480.637 6.166 0 50 JKAA Cc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577361 JNMOFGLXVRBRIR-AHKZPQOWSA-N 459.376 7.697 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc(F)c2)cc1 248187578 IYOUVWDOVNURRT-GMAHTHKFSA-N 453.311 5.839 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)[C@H](OC(C)=O)C[C@H]1[C@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 257355700 CCNIYQVWQJGGBH-FXIMBBJZSA-N 488.753 7.581 0 50 JKAA O=C(OCc1nnnn1-c1ccc(C(F)(F)F)cc1)c1cccc(OCc2cccc(Cl)c2)c1 1875352063 RTHQCTUOQIFBGM-UHFFFAOYSA-N 488.853 5.271 0 50 JKAA O=C(c1cccc(COc2ccc(-c3nn[nH]n3)cc2)c1)N1Cc2ccccc2[C@@H](c2ccccc2)C1 2325852704 PGAASYSEPXRQAT-MUUNZHRXSA-N 487.563 5.234 0 50 JKAA C[C@H]1Cc2ccccc2N1Cc1ccoc1C(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1 2325878730 ZSJJCZFFANBXIB-FQEVSTJZSA-N 480.568 5.805 0 50 JKAA Cc1cc(C)n(Cc2ccc(NC(=O)c3c(-c4ccccc4)nn(-c4ccccc4)c3C)cc2)n1 653492 WXFIOZQUNZIGEL-UHFFFAOYSA-N 461.569 5.962 0 50 JKAA COc1cc(Br)cc2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c(=O)oc12 717469 NAFHUZZPKHMRRD-UHFFFAOYSA-N 466.287 5.609 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1c2ccccc2Sc2ccccc21 1073265 CNWAUSHQIJKBMI-UHFFFAOYSA-N 451.960 6.312 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cccc(Br)c1 1117853 CVNBJBNNERSUOX-UHFFFAOYSA-N 491.432 5.005 0 50 JKAA O=C(Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)c1cccs1 1126423 GOBKQBPQXOUPKR-CVQXOBEKSA-N 477.541 5.364 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(N(C)C)cc3)nnc2-c2ccc(Cl)cc2)cc1 1779996 GHASAROUJZWNEI-UHFFFAOYSA-N 478.021 5.693 0 50 JKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cc(Br)ccc3n2)cc1 2064202 JOUQWNVYHDEIKB-UHFFFAOYSA-N 460.327 6.012 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)sc2c1CCCCC2 2081442 AANXCYZNXAVOEG-UHFFFAOYSA-N 498.648 7.278 0 50 JKAA COC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1ccc(OC(F)F)cc1 2114584 DBGLQMNWEFZSFC-UHFFFAOYSA-N 472.296 6.362 0 50 JKAA Cc1ccc(C)c(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)c1 2258279 KPUCCRSBLJEYJL-UHFFFAOYSA-N 453.032 6.498 0 50 JKAA CCOc1ccccc1-n1c(S)nnc1-c1cccc(COc2cccc(Br)c2)c1 2793319 FOXBWIOFZHTLTD-UHFFFAOYSA-N 482.403 5.963 0 50 JKAA CCCCSc1ccc(NC(=O)COc2ccccc2C(=O)Nc2c(C)cccc2C)cc1 2839749 QSIOOHMPPFKPRA-UHFFFAOYSA-N 462.615 6.465 0 50 JKAA Cc1c(NC(=O)COc2ccc(Cl)cc2Cl)cccc1-c1nc2cc(Cl)ccc2o1 2974151 FTGKIRXGINZJGY-UHFFFAOYSA-N 461.732 6.781 0 50 JKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3)nc2c1 2979623 HXFDHMZPFJPDIL-UHFFFAOYSA-N 480.387 5.947 0 50 JKAA Cc1cc(Cl)ccc1-c1cccc([C@H](O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1 3990871 LMJHPADNCZPRCN-JSHRXXPOSA-N 470.009 5.931 0 50 JKAA in-vitro CCCCCCc1ccc(NC(=S)N[C@H](NC(=O)OCC)C(Cl)(Cl)Cl)cc1 4558612 MLGZUWZHERNCBO-OAHLLOKOSA-N 454.851 5.538 0 50 JKAA Cc1ccc(SCc2nc(-c3ccc(C(=O)NC[C@H](C)c4ccccc4)cc3)oc2C)cc1 8592507 KREIVIXFEXXSBL-FQEVSTJZSA-N 456.611 6.784 0 50 JKAA aggregator O=S(=O)(Nc1c(O)nc2ccc(Br)cc2c1-c1ccccc1)c1ccccc1 8818205 UVRIJXJZWRHTGI-UHFFFAOYSA-N 455.333 5.171 0 50 JKAA CCCCNC(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 8934237 JGELFXFFAXCPKT-LTGZKZEYSA-N 467.363 5.396 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1cccc(C)c1C 9861273 JUBSMTJXWGXTTB-MUUNZHRXSA-N 468.553 6.251 0 50 JKAA O=C(Cc1ccc2c(c1)OCO2)N1CCC(n2c(C3CCC3)nc3cc(C(F)(F)F)ccc32)CC1 12151340 KEMZXWHFMMINHI-UHFFFAOYSA-N 485.506 5.458 0 50 JKAA CCOC(=O)C[C@H](NC(=O)CCCC(=O)OC1CCC(C(C)(C)C)CC1)c1ccccc1Cl 12413228 JFNZJVXURHDHSL-AJTFCVKESA-N 480.045 5.769 0 50 JKAA O=C1[C@@H](c2ccccc2)N(c2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1 13680142 ROASQEPZAKGACK-LJQANCHMSA-N 486.163 5.926 0 50 JKAA in-vitro COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2c(F)cccc2F)O3)c1 14991648 KTGRQHOPGVRRCY-INIZCTEOSA-N 459.876 5.036 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 15821751 YLQZXZVYMQCIPI-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 18197046 OUAVMRHESZIHQC-NDJMJRFOSA-N 478.518 6.034 0 50 JKAA CCc1c(C)sc(NC(=S)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)c1C(=O)OC 20191538 XDCYUCNQCVLVAB-UHFFFAOYSA-N 483.446 5.766 0 50 JKAA CCn1cc(NC(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)c(C(=O)NC2CCCC2)n1 20215247 LQZRMGQWQYVDFU-UHFFFAOYSA-N 488.979 5.091 0 50 JKAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCCOc1cc(C)ccc1C(C)C 23128366 ZENIMFIABYTYGU-HAHDFKILSA-N 454.592 5.504 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3cccc(Br)c3)cc12 25580642 UOHAVTLAHLHKMU-UHFFFAOYSA-N 499.364 6.325 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OCC(=O)O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 43758232 GFIJGEUKERLGTC-SLPNULABSA-N 460.699 6.468 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1Cl 105311213 RMPLURDXSMZORX-WUEYEGCSSA-N 494.416 5.600 0 50 JKAA CC(=O)OC1=C([N+](=O)[O-])C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3CC[C@@H]2C1 118915742 DGKDEDUBBLOJLK-FFSZJGFRSA-N 473.698 7.769 0 50 JKAA Cc1ccc2nc(CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)[nH]c2c1 118915774 PNDIQIYGAYXTNR-KDZANLDASA-N 462.722 7.460 0 50 JKAA COc1cccc2cc([C@H]3CC(c4cccc(Cl)c4)=NN3C(=O)c3ccco3)c(Cl)nc12 170614155 SBBCDPYPOQJFOV-LJQANCHMSA-N 466.324 6.135 0 50 JKAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ccccn3)C[C@H]12 248045735 VHKHRXDZAJCZSX-JYFHCDHNSA-N 492.410 5.049 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2)cc1OC 248141832 SOGKPPIQHGASKD-RDPSFJRHSA-N 465.347 5.709 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc(Cl)cc3Cl)cc(O)c2C(=O)O1 254307135 DYWRIWPWRBGTRL-INIZCTEOSA-N 477.384 6.760 0 50 JKAA biogenic O=C1NC(SCc2cccnc2)=N/C1=C/c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1 263639637 BHAZCVDHNPLIBN-QGMBQPNBSA-N 474.895 5.576 0 50 JKAA Cc1cc(Cl)c(Cl)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(Br)cc12 1875302499 SPKBJNWNTPNJJD-UHFFFAOYSA-N 476.223 5.375 0 50 JKAA CC(C)c1ccc([C@@H](C)n2nc(-c3ccc(N(C)C)c(F)c3)nc2[C@@H]2CCc3nn[nH]c3C2)cc1 1875346946 FIMSUQXMOOIQQT-DYESRHJHSA-N 473.600 5.274 0 50 JKAA Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1 600399 PPHTXRNHTVLQED-UHFFFAOYSA-N 473.935 6.050 0 50 JKAA investigational O=C(Nc1cccc(Cl)c1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 721100 UXWVRAPLBWYLBL-UHFFFAOYSA-N 460.799 5.050 0 50 JKAA COc1cccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1 1306578 FGUHITHMJWAVCF-UHFFFAOYSA-N 481.375 5.075 0 50 JKAA Cc1oc2cc(OCc3ccc(Cl)cc3Cl)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 1902671 RDBHPXRTGABSDV-UHFFFAOYSA-N 483.347 6.816 0 50 JKAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 2108594 NDCPAOXIYLCJJD-UHFFFAOYSA-N 483.593 5.986 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2sc3c(c2c1=O)CCCC3 2264289 FQVFCAZXXUIGMJ-UHFFFAOYSA-N 491.638 5.880 0 50 JKAA CCCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)C[C@H]1C 2466361 RSAGAOIPPXNSKS-DFHRPNOPSA-N 472.604 7.309 0 50 JKAA O=C(Nc1ccc2c(c1)S(=O)(=O)c1cc(NC(=O)c3cccs3)ccc1-2)c1cccs1 4174806 JXDVTVOGPHHHOU-UHFFFAOYSA-N 466.565 5.127 0 50 JKAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)cc2)CC1 8432829 IPDBOWBKKCRGBA-RUZDIDTESA-N 480.655 5.579 0 50 JKAA c1ccc([C@@H]2OC(CC3=N[C@H](c4ccccc4)[C@H](c4ccccc4)O3)=N[C@@H]2c2ccccc2)cc1 8637102 BVEHHQYXICTXGR-VKONIRKNSA-N 458.561 7.199 0 50 JKAA COc1ccccc1C1=NN(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)C1 9435902 FMEMYGTVOIHEMN-NRFANRHFSA-N 469.766 6.103 0 50 JKAA COc1cccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)c1OC 12244717 PCZHDRCMMMFHHN-QFIPXVFZSA-N 494.661 5.219 0 50 JKAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(C[C@@H]4CC=CCC4)CC3)ccc2o1 12245069 DXECVQJYTBWEFV-HXUWFJFHSA-N 460.574 5.333 0 50 JKAA COc1ccc(CN(C(=O)c2cccc3c(C)c(C)[nH]c23)C2CC2)cc1OCc1ccncc1 12247552 MDRZQACZIHBJRS-UHFFFAOYSA-N 455.558 5.572 0 50 JKAA COc1ccc(C2=NN(c3ccccc3)[C@@H](c3cn(-c4ccccc4)nc3-c3cccnc3)C2)cc1 12558327 DLIPGZIGVJGYEK-GDLZYMKVSA-N 471.564 6.299 0 50 JKAA Cc1nccn1-c1ccc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 13640568 ZCXZVULYJXSSTC-MJGOQNOKSA-N 472.496 5.351 0 50 JKAA O=C(c1cc2sccc2[nH]1)N1CCc2c(cc(-c3cccc4cnccc34)c(=O)n2CC2CC2)C1 14537157 UJXAOXFIUDMBOO-UHFFFAOYSA-N 480.593 5.215 0 50 JKAA CCN(CC)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1cc(F)ccc1C 14961550 GKDNEFKMXWJTRR-UHFFFAOYSA-N 464.537 5.389 0 50 JKAA CCOc1ccc(-c2cc(C(=O)NCc3cccnc3)c3cc(Br)ccc3n2)cc1 20176972 CHMCIUIYHAITGV-UHFFFAOYSA-N 462.347 5.388 0 50 JKAA COC(=O)c1c(NC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C4CC4)nc32)sc2c1CCCC2 20614278 RWIQPWQDVZGOLZ-UHFFFAOYSA-N 492.523 5.002 0 50 JKAA C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)N=C3O)cc2Cl)c(OC)c1 32671047 TUNDFTIGWDSEEW-MOSHPQCFSA-N 461.992 5.864 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 36352188 JAWFJONXBRYERJ-GMAHTHKFSA-N 470.312 6.153 0 50 JKAA CC(C)(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137808183 KGTCDSBYSHPIRU-RBZQAINGSA-N 460.961 5.689 0 50 JKAA Cc1ccc(-c2ccc(OC(=O)c3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)c(C)c2)cc1 239310507 IMVRINWBGBJPJH-DSJQIVRYSA-N 489.571 5.747 0 50 JKAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)ccc12 1772492565 ARHHIWLBYDGXFQ-XMMPIXPASA-N 493.600 5.927 0 50 JKAA CCCCCCc1c(C)c2cc3c(CC(=O)O)c(-c4ccc(OC)cc4)oc3c(O)c2oc1=O 1848442724 HCJJKELDQNRYPS-UHFFFAOYSA-N 464.514 5.979 0 50 JKAA C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 1875391263 MMZQKSDWKJJLEW-GASCZTMLSA-N 464.513 5.344 0 50 JKAA Cc1ccc(-c2nnc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc23)cc1 873255 IHHKROVKPZKJGR-UHFFFAOYSA-N 473.583 5.606 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CSc2ccccc2)cc1 1174123 JSHWRIQCGXLBML-UHFFFAOYSA-N 466.628 5.406 0 50 JKAA O=C(Nc1cccc(NC(=O)c2cccc3ccccc23)c1)c1ccc(I)cc1 2811538 IUYUTRJDYKPQPB-UHFFFAOYSA-N 492.316 5.949 0 50 JKAA COCCCN(Cc1cc2ccc(C)cc2nc1-c1cccc(Cl)c1)C(=O)[C@@H]1CCCO1 11785915 WTQSRTSOFORWJB-DEOSSOPVSA-N 452.982 5.408 0 50 JKAA O=C(Nc1cccc(N2CCC(NCC[C@H](c3ccccc3)c3ccco3)CC2)c1)c1cccnc1 11790645 CCLNOQVEZJHIJC-MUUNZHRXSA-N 480.612 5.708 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccc(C)cc3C)CC2)c1 11913188 SFRYZISLLSOZDS-SANMLTNESA-N 492.689 5.543 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1c(F)cccc1F)CC2 12052728 CLQXIEXIPKTSLX-RPWUZVMVSA-N 468.569 5.060 0 50 JKAA Cc1c(C(=O)NC[C@@H]2Cc3cc(-c4cnccn4)ccc3O2)c(-c2ccccc2)nn1-c1ccccc1 12079675 WLRNISMROAVFFG-VWLOTQADSA-N 487.563 5.038 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2cccc3ncccc23)CC1 12122472 YHGHACBJMIJUEI-MHZLTWQESA-N 488.031 6.077 0 50 JKAA O=C(c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1)N1CCN(Cc2cccc(F)c2)CC1 13961160 DCAAXPOKZJDUGX-UHFFFAOYSA-N 488.510 5.203 0 50 JKAA Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)c3cccc(F)c3F)C4)cccc2n1 14534787 KGLCOZROSOZZRC-UHFFFAOYSA-N 485.534 5.259 0 50 JKAA COc1ccc(F)c(CN2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)c1 14881889 AMSOKWKSEZHNQK-LJAQVGFWSA-N 487.619 5.357 0 50 JKAA c1ccc(CSc2nnc3c(n2)O[C@@H](c2c[nH]nc2-c2ccccc2)Nc2ccccc2-3)cc1 15016594 MPRDLEXGFVWBQE-DEOSSOPVSA-N 464.554 5.724 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Oc3ccccc3)cc2)cc1 16474564 OTWQKIXJDHGFQI-UHFFFAOYSA-N 473.554 5.016 0 50 JKAA CCCCOc1ccc(Br)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1 18093695 VMMQEFBCRHRFCN-NRFANRHFSA-N 488.451 5.368 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)s3)nc21 20604153 IVLWKPHBGIKHNV-UHFFFAOYSA-N 483.924 6.243 0 50 JKAA COc1ccccc1C(=O)c1sc(C[C@@H](C)n2cc(Cl)cn2)nc1-c1ccccc1OC 20605982 XYIFKHIDHMACLU-OAHLLOKOSA-N 467.978 5.712 0 50 JKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2cnc(-c3cccc4ccccc34)cc12 25580693 DMGWRXLUXQZZAV-UHFFFAOYSA-N 470.528 6.715 0 50 JKAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccccc2OC)CC1 39358301 JWBHAWBJNZSFGX-LJAQVGFWSA-N 473.661 5.062 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3cccs3)ccc2c1NC(=O)Cc1ccccc1F 64143394 GVLUPFFBPBKPHX-OAHLLOKOSA-N 497.617 5.658 0 50 JKAA CCN(CC)CC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2Cl)c2ccccc21 71767320 QXTFHLVMILNEKY-MUUNZHRXSA-N 462.037 5.752 0 50 JKAA Cc1c(C)c2cc(Cl)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)cc2oc1=O 253387679 ULGNGVHWHGZISA-WKILWMFISA-N 463.958 5.300 0 50 JKAA biogenic COC1(OC)[C@]2(C)C(C)=C(C)[C@]1(C)[C@@H]1CC[C@@H]3[C@H](CC[C@@H]12)[C@]1(C)C(C)=C(C)[C@]3(C)C1(OC)OC 254833608 HMMFHTUFQBGNEC-MVVKLIHNSA-N 472.710 6.756 0 50 JKAA O=C(NCc1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)c1cccc2ccccc12 1775974953 AFQGGMPYNSQUOX-UHFFFAOYSA-N 453.545 6.776 0 50 JKAA Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N(C)Cc1ccc(C(F)(F)F)cc1 1875256195 BRYBSKCOFAGDLZ-UHFFFAOYSA-N 454.901 5.975 0 50 JKAA COc1cccc(N=c2[nH]nc(SCc3nc4cc(F)ccc4n3-c3ccccc3)s2)c1 1875342227 FOAXVCCYDSMVFC-UHFFFAOYSA-N 463.563 5.483 0 50 JKAA O=C1CN(C(=O)c2cc[nH]c2C2CCCC2)[C@H](c2ccccc2)c2cc(Br)ccc2N1 1875347443 URZKOASZGLQYBS-XMMPIXPASA-N 478.390 5.619 0 50 JKAA Cc1ccc(NC(=O)c2cc(-c3ccncc3)nc3c(C)c(Cl)ccc23)c(OC(F)F)c1 1073959 YDOVKJIVLBIVHJ-UHFFFAOYSA-N 453.876 6.421 0 50 JKAA COc1cc(C(=O)Nc2nc(-c3cccs3)c(-c3ccccc3)s2)cc(OC)c1OC 1128918 PZSUEZSPQYHMAY-UHFFFAOYSA-N 452.557 5.817 0 50 JKAA CC(C)Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(Cl)cc1 1143908 RFGBYRKWMMPBQG-UHFFFAOYSA-N 453.370 5.778 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccc(Cl)cc4)c3n2)cc1OC 1216704 HXAASYGCFKPYBG-UHFFFAOYSA-N 490.869 5.016 0 50 JKAA COc1ccccc1NC(=S)N[C@H](NC(=O)c1cccc2ccccc12)C(Cl)(Cl)Cl 1232950 HYIWFEMGXNNKDK-IBGZPJMESA-N 482.820 5.261 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 1300348 ZAMQLTSKQDSWBK-UHFFFAOYSA-N 456.358 5.367 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1ncnc2sc3c(c12)CCC3 1803372 JEDCTIVJMMGSAH-UHFFFAOYSA-N 481.624 5.426 0 50 JKAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@H]2c1ccc(Br)cc1 2251836 OARBYCMFWJCPDM-PKTZIBPZSA-N 475.321 5.392 0 50 JKAA Cc1ccc(-n2c(SCc3ccc(C(=O)O)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2260284 SORDHIFOGLRGQH-UHFFFAOYSA-N 462.596 5.625 0 50 JKAA Cc1oc2cc(OCC(=O)c3ccc(F)cc3)ccc2c(=O)c1-c1ccc(Br)cc1 2432375 VHBZYXPKRBBWSX-UHFFFAOYSA-N 467.290 5.932 0 50 JKAA biogenic CCCCCCC1(CCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21 2585393 OXFFIMLCSVJMHA-UHFFFAOYSA-N 492.339 9.419 0 50 JKAA in-vitro COC(=O)c1c(NC(=O)c2csc3c2CC[C@H](C)C3)sc2c1-c1ccc(OC)cc1CC2 2730335 JJWYNZBTKDANPW-ZDUSSCGKSA-N 467.612 5.748 0 50 JKAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)c1ccc2c(c1)OCO2 2845915 SLZOWPMDJOZSJL-UHFFFAOYSA-N 490.606 5.420 0 50 JKAA CCOc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1 3003840 AYSBESHBMLFPEY-MOSHPQCFSA-N 465.864 5.442 0 50 JKAA CCCOC(=O)c1c(NC(=O)CCC2CCCC2)sc(C)c1-c1ccc(C(C)(C)C)cc1 8720903 FPUOKIHJYRWWBT-UHFFFAOYSA-N 455.664 7.497 0 50 JKAA COc1cc(/C=C2\SC(=N)N(c3ccccc3F)C2=O)cc(Cl)c1OCc1ccccc1F 8868196 CHLDSMUMNBAEQZ-BGFGNXAESA-N 486.927 6.261 0 50 JKAA COc1ccc([C@@H]2Nc3ccc(Br)cc3[C@@H](c3ccccc3)N2CC(=O)O)cc1 8892471 YKYQAINIKBCLTM-DHIUTWEWSA-N 453.336 5.058 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Cl)cc3)n2)cc1)c1ccccc1 8915276 DIDFAXPJFUWZLH-DHZHZOJOSA-N 490.972 5.354 0 50 JKAA O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@H](c2cccc(F)c2)N1c1ccc(Cl)cc1 9678975 FMVZKYMHRCAFEV-QFIPXVFZSA-N 482.740 6.382 0 50 JKAA COc1cc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cc(OC)c1 12099896 AFURXSXDBNNEGN-AREMUKBSSA-N 478.658 5.361 0 50 JKAA COc1cc2c(cc1NC(=O)C13C[C@@H]4C[C@H](C1)CC(n1cnc(Cl)n1)(C4)C3)oc1ccccc12 13882167 UBLPZENLTYVFKC-VWDFCYPOSA-N 476.964 5.774 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccccc3F)cnc2n1CCc1c[nH]c2ccccc12 14746408 WHYBZGXSEHAHOY-UHFFFAOYSA-N 499.546 5.257 0 50 JKAA Cc1cc(=O)c(C(=O)NC[C@H]2CCCO2)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 14995987 LZIQGPGDOOWNLL-OPAMFIHVSA-N 487.046 5.159 0 50 JKAA O=C(Cc1ccc(Br)cc1)Nc1scc(-c2ccccc2)c1C(=O)NCc1ccco1 20530446 OAWQXSBUQKZHNW-UHFFFAOYSA-N 495.398 5.882 0 50 JKAA COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccc(Cl)cc4)c3n2)c1 20615646 ARJLHVWCJFZZBX-UHFFFAOYSA-N 461.871 6.144 0 50 JKAA CCN(CC)C(=O)[C@@H]1C[C@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1ccc(Cl)cc1 32537454 NJLRAHBBEIUOGT-NSOVKSMOSA-N 476.064 5.608 0 50 JKAA Cc1cccc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)c1 55089029 CIDMPSYJERYFMG-HSZRJFAPSA-N 472.610 5.834 0 50 JKAA C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C 72119914 JLYBBRAAICDTIS-AYEHCKLZSA-N 476.742 5.471 0 50 JKAA biogenic COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1 114456300 HVXKQKFEHMGHSL-QKDCVEJESA-N 491.394 5.795 0 50 JKAA investigational O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)C(=O)N1c1ccccc1 136124307 BMXLBVHMRKTPIY-CCDWMCETSA-N 454.457 5.137 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC(F)F)cc2)c(OC)c1 252427998 NGPZLIZCFWECCI-URXFXBBRSA-N 452.457 5.548 0 50 JKAA CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1 252584860 DKZYXHCYPUVGAF-JCNLHEQBSA-N 487.431 6.044 0 50 JKAA in-vitro CCCC(=O)O[C@@H]1C=C2C(Cl)=C[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@]2(C)CC1 254438494 WMNKNTNQPACBNC-NCOHDVBSSA-N 477.041 5.895 0 50 JKAA O=C1C[C@H](c2ccc(-c3ccccc3C(=O)O)o2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263585665 LFFQLWCWHKXXGN-NRFANRHFSA-N 462.505 6.122 0 50 JKAA biogenic Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cncc(-c2cnn(C)c2)c1 595235717 BMEXIUCHJUGPRB-UHFFFAOYSA-N 479.462 5.314 0 50 JKAA COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 1775977357 TXPHFYHHUGVWMF-SFTDATJTSA-N 460.917 6.089 0 50 JKAA Cc1ccc(Cl)c(OC[C@H](O)CSc2nnc(-c3cccs3)n2Cc2ccco2)c1 1875318566 TXYNPYFEHBGBJL-HNNXBMFYSA-N 461.996 5.142 0 50 JKAA COc1ccc(-c2nc(C[C@H]3CC4(CCOCC4)CO3)n(Cc3cccc(Cl)c3Cl)n2)cc1 1875347765 RXBSYYKJKVECPH-FQEVSTJZSA-N 488.415 5.437 0 50 JKAA Cc1csc(CNc2cccc(C(=O)Nc3cccc([C@H](C)Sc4nncn4C)c3)c2)n1 1875350782 AEQKSDFEWZEVBJ-INIZCTEOSA-N 464.620 5.298 0 50 JKAA Cc1ccc([C@H](NC(=O)[C@@H](C)n2ccnc2-c2ccccc2)c2cccc(S(C)(=O)=O)c2)c(C)c1 2325828206 AWWBKWSSHNTRJR-QFQXNSOFSA-N 487.625 5.037 0 50 JKAA C[C@H](c1ccccc1)[C@@H](NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(N)=O 2325877256 NILQLQWAFGTGSN-IVZQSRNASA-N 456.373 5.053 0 50 JKAA COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@@H](C)C3)c1 644118 AGUBQFATHIACFZ-CQSZACIVSA-N 468.550 5.534 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 827018 MKGHVJZYKBBXPC-UHFFFAOYSA-N 456.371 5.748 0 50 JKAA CC(=O)c1cccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)c1 1013664 MLOXSIXNCKFMFY-UHFFFAOYSA-N 464.856 5.585 0 50 JKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=S)N1 1062992 DUGGTVQJLPTFKT-VWLOTQADSA-N 457.599 5.314 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3ccccc3c2=O)cc1 2367478 VEPLBRNLTNITBQ-UHFFFAOYSA-N 459.571 5.050 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc(Cl)cc1Cl 2814170 RKQICKYBTNHYFV-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA COc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)c1OC 2821869 SMJZPBJZYIVUAX-HSZRJFAPSA-N 476.533 5.490 0 50 JKAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1)NC1CCCCC1 2863190 NFBDVGLGKDNAPJ-UHFFFAOYSA-N 475.445 5.841 0 50 JKAA COc1cc2c(-c3cccc(Cl)c3)nc3c(c(-c4ccccc4)nn3-c3ccccc3)c2cc1OC 2869797 KSZQFLAOUKCSQJ-UHFFFAOYSA-N 491.978 7.578 0 50 JKAA O=C(Nc1c2c(nc3ccccc13)N(c1cccc(Cl)c1)CC2)C12CC3CC(CC(C3)C1)C2 3878983 ANSAZGYJIXOAPQ-UHFFFAOYSA-N 458.005 6.737 0 50 JKAA biogenic O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCCC[C@H]1c1cccnc1 6457445 FWKSYTIVDOSDDV-FQEVSTJZSA-N 451.452 5.178 0 50 JKAA Cc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C 8672624 QPHGWGKIFJNFRA-OBGWFSINSA-N 493.542 5.128 0 50 JKAA CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 8687432 VMCVGDDPKWQJOZ-QGZVFWFLSA-N 495.259 5.080 0 50 JKAA aggregator Cc1ccc(-c2csc(NC(=O)c3cc(I)ccc3Cl)n2)cc1 9088198 FPQAECBZXYLRMV-UHFFFAOYSA-N 454.720 5.629 0 50 JKAA O=C1CN(C(=O)OCc2ccccc2)[C@H](c2ccccc2)c2cc(Br)ccc2N1 11026977 KCIZFPYLVMEMSZ-JOCHJYFZSA-N 451.320 5.129 0 50 JKAA CCCCCCc1cc2c3c(c(=O)oc2cc1OCC(=O)c1ccc2ccccc2c1)CCC3 11866576 HVFXPTVYLBLAMU-UHFFFAOYSA-N 454.566 6.819 0 50 JKAA O=C(NC1CCCC1)c1ccc(N2CCC(NCc3c[nH]nc3-c3ccc(Cl)cc3)CC2)cc1 12246525 XYBLOYBHQKWZSE-UHFFFAOYSA-N 478.040 5.161 0 50 JKAA O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1 12861231 OABQSJIYFRMTNF-UHFFFAOYSA-N 490.412 5.212 0 50 JKAA O=C(NCCCc1ccccc1)[C@H]1CC12CCN(C(=O)c1cccc(-c3ccccc3F)c1)CC2 15008496 PAWGMOFDWHOWKO-AREMUKBSSA-N 470.588 5.484 0 50 JKAA CCCN1C(=O)c2[nH]nc(-c3cc(C)c(C)cc3O)c2[C@@H]1c1cccc(OCc2ccccc2)c1 16448749 HQIWFTKDNQTUFP-NDEPHWFRSA-N 467.569 5.933 0 50 JKAA CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)C(C(=O)OCc2ccccc2)=C(C)N1 19908869 UYRYZSBDOFVCML-UHFFFAOYSA-N 453.538 5.408 0 50 JKAA C[C@@H]1CCc2c(sc(NC(=O)c3c(Cl)cnn3C)c2C(=O)Nc2cc(Cl)ccc2Cl)C1 20568532 VDAUQDAYJNZMNO-SNVBAGLBSA-N 497.835 6.071 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1coc3ccccc3c1=O)CC2 22023234 GWESVLRULAMGLA-AREMUKBSSA-N 461.945 5.611 0 50 JKAA Brc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1 25576804 RHIOLYIQGGBLEK-AOYPEHQESA-N 455.355 6.845 0 50 JKAA COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc(OC)c1OC 25582802 SOYOSLDVAPNUTJ-SBUREZEXSA-N 456.951 5.670 0 50 JKAA COc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccc(OCCCCCN3CCCC3)cc2)cc1 95918088 SBAIVPNVVSAUCN-QVIHXGFCSA-N 486.612 6.533 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2Cl)C(=O)N1c1ccc(Cl)c(Cl)c1 226989153 GSCIUQJEBZPKDM-PCCBWWKXSA-N 473.743 5.698 0 50 JKAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)NCCCCCCCCCCCCN[C@H]1CCCC[C@H]1C(=O)O 247386979 KKFVLVJTNDFPHI-XQUALCHDSA-N 480.690 5.128 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc(-c4ccccc4)o3)C2=C1O 888090461 AQHRAVACPVRZIJ-MUUNZHRXSA-N 479.580 6.797 0 50 JKAA COc1ccc(/N=c2\scc(-c3oc4ccc(F)cc4c3C)n2CCCN2CCOCC2)cc1 1775964849 HQHFAKYIZOVHFF-SGEDCAFJSA-N 481.593 5.374 0 50 JKAA COC(=O)[C@](C)(NC(=O)[C@@H](c1ccccc1)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 1875347073 QEYQEZLXZXDFEN-XUZZJYLKSA-N 476.787 5.983 0 50 JKAA COc1c(Cl)cccc1-n1nc(-c2ccc3ccccc3n2)nc1-c1c[nH]cc(Cl)c1=O 1875348856 FBJXKKIKZWCWME-UHFFFAOYSA-N 464.312 5.153 0 50 JKAA CCOC(=O)c1cnn(-c2cccc(NC(=O)N3C[C@@H](c4ccccc4)C4(CCC4)C3)c2)c1C 1875353197 XNBJPKZCHMKPDZ-DEOSSOPVSA-N 458.562 5.159 0 50 JKAA CSCCNC(=O)[C@@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)C1CCCCC1 2325827151 XALQBUZRQYPRRT-HHHXNRCGSA-N 499.765 5.354 0 50 JKAA C[C@@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)C12CCC(CC1)C2 2325861201 IRHKVKMVDIXLNN-XECQOBAQSA-N 451.574 5.240 0 50 JKAA COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc(N(C)C)c(OC)c3)CCC(=O)N2c2ccc(C)cc2)cc1 2325873865 WZWQHGJKZGLPRL-CUBQBAPOSA-N 487.600 5.201 0 50 JKAA Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(NC(=O)/C=C/c3ccccc3)cc2)n1C 680516 ZQGDGTSVJMWUIL-SFQUDFHCSA-N 497.624 5.482 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)Cc2cccc(C)c2)cc1 1112536 FTHMFVQZHHKOLP-UHFFFAOYSA-N 450.604 5.058 0 50 JKAA Cc1cc(OCc2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)no2)ccc1Cl 1114799 MYWAZOHLPOJFGR-UHFFFAOYSA-N 463.877 5.258 0 50 JKAA CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cccc(Cl)c1Cl 1160480 DERVIPBULRTZGV-FQEVSTJZSA-N 461.374 5.792 0 50 JKAA COc1ccc(CN2C(=S)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2Cl)cc1 1421157 DAHKUTVPUAAAPV-QFIPXVFZSA-N 497.979 5.019 0 50 JKAA O=c1c2c(nc(SCc3ccccc3)n1C1CCCC1)-c1ccccc1CC21CCCCC1 1825964 YBQGSVFKDCYXIW-UHFFFAOYSA-N 456.655 7.076 0 50 JKAA biogenic O=C(CSc1nnc(COc2cccc3cccnc23)n1-c1ccccc1)c1ccc(Cl)cc1 1831308 KNKXBIVTFJSWIE-UHFFFAOYSA-N 486.984 6.023 0 50 JKAA O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 2239673 ODZCEIFLTKGREE-UHFFFAOYSA-N 457.889 5.482 0 50 JKAA CCc1sc(N(C(=O)CCc2ccccc2)c2ccccc2C)nc1-c1ccc(OC)cc1 2838896 HVGVJBYHJPNQRR-UHFFFAOYSA-N 456.611 6.987 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(C)c1)Nc1ccc(Br)cc1-2 2977075 OCYRTAIWOZJISB-FQEVSTJZSA-N 487.423 6.013 0 50 JKAA COc1ccc(Cl)cc1S(=O)(=O)Oc1ccccc1C(=O)Oc1ccc2ccccc2c1 2997421 NMPUUORJDHXBDQ-UHFFFAOYSA-N 468.914 5.489 0 50 JKAA Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 8455557 GBBJXBASWHMJCA-UCQWSQGOSA-N 490.576 6.157 0 50 JKAA COC(=O)c1c(CN(C)C23CC4CC(CC(C4)C2)C3)nc2n(Cc3ccccc3)c3ccccc3n12 9350838 HSWRKJAWORETBM-UHFFFAOYSA-N 482.628 5.525 0 50 JKAA COc1ccc2[nH]cc(CCN3C(=O)O[C@]4(C)CCC[C@](C)(CCC=C(C)C)O[C@@]34C)c2c1 12363898 BUTUMPYYCCFCIX-OYUWMTPXSA-N 454.611 6.352 0 50 JKAA CC(=O)c1ccc(NC(=O)C23CC4CC(C2)CC(C(=O)Nc2ccc(C(C)=O)cc2)(C4)C3)cc1 12380128 NREWMNVIZMJZBP-UHFFFAOYSA-N 458.558 5.256 0 50 JKAA CCC[C@]1(C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O 14882690 VGDYGGKQLABLLI-MUUNZHRXSA-N 495.689 5.231 0 50 JKAA Cc1ccn(CC(=O)N2CCOc3c(cc(-c4cccc(Cl)c4)cc3OCc3ccsc3)C2)n1 14957435 VFQOCWIUJCKBHZ-UHFFFAOYSA-N 494.016 5.574 0 50 JKAA CC[C@H](COC)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccsc1)C2 14976112 FVGYKLBZZDKXAN-UTKZUKDTSA-N 489.062 5.405 0 50 JKAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)OC[C@H]4CCCN5CCCC[C@@H]45)c3n2)cc1 15319748 CEBFMSUINKFTEF-NQIIRXRSSA-N 472.511 5.145 0 50 JKAA CC(=O)O[C@@H]1C(=O)C[C@]2(C)[C@@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 36371320 VNIAPRSUVBTROP-WRMLFDHKSA-N 484.765 7.855 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN23)cc1 100729372 PWOGYUGETJCDTK-RDGATRHJSA-N 483.351 5.763 0 50 JKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(c1ccc(N(C)C)cc1)[C@@H](O)c1ccc(Cl)cc1Cl 239338989 LNSBDTGRZDYGSX-LUUMPVBMSA-N 498.431 7.131 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccc(Cl)c2)cc1 239378401 ORILXMPDFZHSJR-GMAHTHKFSA-N 469.766 6.353 0 50 JKAA Cc1ccc2nc(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)[nH]c2c1 253615102 YBTASYSZWGVCAL-BAVDOLFWSA-N 478.721 6.431 0 50 JKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@@]12C 257349958 SWSZINXTWIQMPA-HDXLFKEJSA-N 484.687 8.582 0 50 JKAA C(/C=C/c1cc(-c2ccccc2)[s+]c(-c2ccccc2)c1)=C1c2ccccc2Sc2ccccc21 685944613 XNMBRYAQGDNELY-UHFFFAOYSA-N 483.681 9.973 0 50 JKAA CC1(C)CCCN(CCC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@H]43)C2)C1 1772492022 GIIVITVBAYMKJG-QQTPRFGCSA-N 457.699 6.022 0 50 JKAA COc1ccc(C(=O)N=c2[nH]nc(-c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)s2)cc1 1857800434 BVCGTWLYIWJNCJ-UHFFFAOYSA-N 487.972 5.394 0 50 JKAA O=C(Nc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1)C1(c2ncccc2F)CC1 2325842869 LIUAWOPJAWAVHC-UHFFFAOYSA-N 454.427 5.308 0 50 JKAA CCc1ccc(/C=C/c2cc(C(=O)N(C)C[C@@H]3CCCN3C)c3cc(Br)ccc3n2)cc1 2325855493 CQFVWWGSPIPHRE-BWSGXRDBSA-N 492.461 5.896 0 50 JKAA O=C1C[C@H](Sc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)C(=O)N1c1ccc(F)cc1 987340 VVTBUZQIEWTPNW-FQEVSTJZSA-N 463.921 5.514 0 50 JKAA Cc1sc2nc(SCC(=O)N3CCCCCC3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 1114815 ODIJFFBFUCRBRS-UHFFFAOYSA-N 462.040 5.212 0 50 JKAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3Br)ccc2Cl)c1 1128014 BYSYYIHUFJBZER-UHFFFAOYSA-N 493.810 5.772 0 50 JKAA CCCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1-2 2062226 IGFCPXHVOACOQE-IBGZPJMESA-N 487.379 5.425 0 50 JKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2c(F)cccc2Cl)Nc2ccccc2-3)cc1 2094816 IGYSQBQKRNVAPE-QFIPXVFZSA-N 464.953 6.435 0 50 JKAA O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2539235 REHSJSKPWIOKIJ-LJAQVGFWSA-N 493.559 5.800 0 50 JKAA in-vitro CCCC(=O)N[C@@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2682886 QNDYSYRUMITLFX-NSHDSACASA-N 471.159 5.258 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1cc(Cl)c(O)c(OCC)c1)Nc1ccccc1-2 2747181 LQAWPZUVVKNOLF-HXUWFJFHSA-N 458.971 5.692 0 50 JKAA CC[C@@H](C)c1ccc([C@H](C)NCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 2789209 IMWLCLLJQJPIAX-CVEARBPZSA-N 472.452 6.375 0 50 JKAA O=C(CSc1nc2ccccc2s1)Nc1nc(-c2ccc(Br)cc2)cs1 2838443 HJBKKUCEJZTXRR-UHFFFAOYSA-N 462.419 5.913 0 50 JKAA O=C(Nc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1)c1ccco1 2863999 IHMVARIWOGMQEL-UHFFFAOYSA-N 494.370 5.574 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 3002599 KKBGSSBBVFRFGU-UHFFFAOYSA-N 469.225 6.113 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1cccs1)O2 8441560 QVOSOVBNUAPCNF-XUZZJYLKSA-N 451.378 7.450 0 50 JKAA CC(=O)Oc1cc2c(cc1Cl)[C@@]1(C[C@H](c3ccccc3Cl)O2)CC(C)(C)NC(=S)N1 8671046 HSOCGWRKFWFHGR-DENIHFKCSA-N 465.402 5.284 0 50 JKAA aggregator C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccc(NC(=O)COc3ccccc3)cc2s1 8673838 JQSLHCBQDIRGSP-KRWDZBQOSA-N 489.622 5.384 0 50 JKAA CCc1ccc(-n2c(-c3ccc(C)cc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1 12413455 LRXKEGLSCXEFQT-UHFFFAOYSA-N 453.589 7.997 0 50 JKAA CCC(=O)N(CC[C@@H](Cc1ccccc1)[C@@H]1CCOC(C)(C)C1)Cc1ccc(OC)c(OC)c1 12660745 ISYXBEVIZTZMNB-LOSJGSFVSA-N 467.650 5.897 0 50 JKAA biogenic COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NCC3CCCCC3)cc12 14542018 BQOOYXGPFRADIG-UHFFFAOYSA-N 492.620 5.033 0 50 JKAA O=C(Nc1cccc2ccccc12)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12 15724269 IYOLBWZBSSAWQE-VIMOMQNVSA-N 479.573 5.023 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 16361687 LYDDCGIUSRPBKL-UHFFFAOYSA-N 457.401 6.791 0 50 JKAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2Sc2ccccc2)C1 16425311 IXBRRGWQVNJUGX-HXUWFJFHSA-N 496.654 5.194 0 50 JKAA Cc1c(C)c(C)c(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c(C)c1C 20293941 SQQCOFKZIIKVMY-UHFFFAOYSA-N 452.407 5.581 0 50 JKAA CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1 20572735 BQBZRQPBOIZQER-OALUTQOASA-N 459.681 5.790 0 50 JKAA c1ccc(CCC[Si](CCCc2ccccc2)(CCCc2ccccc2)Cc2ccccc2)cc1 169818345 FMNDOOUQCILDPG-UHFFFAOYSA-N 476.780 9.116 0 50 JKAA Cc1coc2c(C)c3oc(=O)c(CC(=O)N4CCCC[C@H]4c4nc5ccccc5[nH]4)c(C)c3cc12 253409882 MOVFWFRRALZVST-QHCPKHFHSA-N 469.541 5.637 0 50 JKAA biogenic CC(=O)O/C(C)=C1\CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 257348867 JMQKTPZTDQXLKF-RXWXQIQISA-N 460.611 5.340 0 50 JKAA CN(Cc1cccc(OC2CCN(C(=O)C3CCCCC3)CC2)c1)Cc1cc(-c2ccccc2)[nH]n1 299761043 UBBJEVNAANYEDT-UHFFFAOYSA-N 486.660 5.659 0 50 JKAA COc1cc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc(OC)c1 299795403 LZVAZHBHRAEZOG-UHFFFAOYSA-N 496.036 5.257 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)CC4=CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@@H]23)C1(C)C 1772820079 JTMRPEBSVBAWGS-IQBYMZFOSA-N 484.765 7.711 0 50 JKAA CC(C)c1nc(N2C[C@H]3CC[C@H]2[C@H](NC(=O)[C@@H]2CCCCC24CCC4)C3)cc(C(C)(C)C)n1 1875336264 BCXVDEZXXHAPBO-KJJMTIBFSA-N 452.687 5.732 0 50 JKAA C[C@H]1C[C@H](n2nc(-c3cncc(Br)c3)nc2CCCc2ccc(F)cc2)C[C@@H](C)O1 1875349493 ZLLSAVUQZKDFBJ-VPTLXERWSA-N 473.390 5.546 0 50 JKAA C[C@@H](Oc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)C(=O)Nc1ccc(Br)cc1 937786 XFFNLVJGZGIJOZ-CQSZACIVSA-N 473.754 5.761 0 50 JKAA COc1ccc(C(=O)COC(=O)[C@H]2CC=CC[C@@H]2C(=O)N(c2ccccc2)c2ccccc2)cc1 990627 SVYCWBZUCCVBCO-UIOOFZCWSA-N 469.537 5.368 0 50 JKAA CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(Br)cc3)c(=O)n(-c3ccc(Cl)cc3)c2C1 1116285 BBJBRMCFPNHCME-UHFFFAOYSA-N 499.792 5.661 0 50 JKAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1 1161268 TXLFUTMVOGJQQB-INIZCTEOSA-N 491.034 5.577 0 50 JKAA CSc1cccc(NC(=O)CN(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 1161568 KDQUFBIWMRZSML-UHFFFAOYSA-N 493.025 5.339 0 50 JKAA CC(=O)c1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2Cl)c1 1228905 SSZBTDHBTIWCIJ-XKZIYDEJSA-N 497.776 5.715 0 50 JKAA CC(=O)N(CC[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(OC(C)C)cc1 1293546 FTQRLEMZWMYSLJ-SANMLTNESA-N 459.586 5.968 0 50 JKAA biogenic Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCn1c(C)nc(=O)c(-c2ccccc2)c1C 1421877 MIOLLYOVFZEFJV-UHFFFAOYSA-N 463.581 6.139 0 50 JKAA COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)N(c2ccccc2)C(C)C)cc1 1439664 SUCYVIBLSXRJRY-UHFFFAOYSA-N 488.613 5.389 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2082087 VRVVECVQAVGYPK-UHFFFAOYSA-N 477.007 7.507 0 50 JKAA Cc1scc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)c1-c1ccccc1 2738049 WOFQRAPLQLNXFO-UHFFFAOYSA-N 487.433 7.110 0 50 JKAA CC[C@@H](NC(=O)c1cccc(COc2ccc(Br)cc2)c1)c1ccc(C(C)C)cc1 2739324 QFBSQUSZXINOET-RUZDIDTESA-N 466.419 7.033 0 50 JKAA CCOc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(F)cc2)ccc1O 2872363 IHNZBZUXJJAVPD-JOCHJYFZSA-N 465.864 5.440 0 50 JKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCCC3)cc1 2904679 GYAPQTKSGUUCHT-UHFFFAOYSA-N 454.979 6.184 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)c(OC)c1 2977176 VBPACFXXFWJDKA-DEOSSOPVSA-N 472.570 5.660 0 50 JKAA C[C@]1(c2ccc(Br)cc2)CC(c2ccc(Br)cc2)=Nc2ccccc2N1 3879085 UFWQGLSTWJWWBV-JOCHJYFZSA-N 470.208 7.063 0 50 JKAA biogenic CNc1nc(N(c2ccccc2)c2ccccc2)nc(N(C2CCCCC2)C2CCCCC2)n1 9113750 SMRURZXFKZXNEL-UHFFFAOYSA-N 456.638 6.855 0 50 JKAA biogenic COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(C(=O)[C@@H]1CCOC(C)(C)C1)C2 11783282 COGKZQDNXWMCMG-LJQANCHMSA-N 490.600 5.154 0 50 JKAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1CCc1nc(-c2ccccc2)cs1 11784440 ADMWNPJKQABWEQ-NRFANRHFSA-N 473.564 5.542 0 50 JKAA O=C1CCCN1c1cccc(C(=O)N(Cc2ccc(OCCc3ccccn3)cc2)C2CCCC2)c1 11790593 GRQUMOAGEAMDGX-UHFFFAOYSA-N 483.612 5.415 0 50 JKAA O=C(NC(=O)c1ccccc1)Nc1ccc(-n2nc(-c3ccccc3)cc2C(F)(F)F)cc1 12376951 FNJFSAZXRMRTHS-UHFFFAOYSA-N 450.420 5.520 0 50 JKAA CC(C)(C)[C@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1C1(Nc2ccccc2)CCCCC1 12381223 JCCWWBMQBZCBPV-RBPYYZBISA-N 484.475 7.552 0 50 JKAA COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC3CCCCC3)cnc2n1Cc1ccccc1 14748810 BTUGRQOMFSQDCD-UHFFFAOYSA-N 497.599 5.511 0 50 JKAA O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@@H]1CCCO1 14954118 HDPRAYSHGFIBPT-SANMLTNESA-N 470.544 5.774 0 50 JKAA CCOc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)ccc1O 14992607 SEPYOIWPMBDRDR-RUZDIDTESA-N 496.648 5.587 0 50 JKAA CCOc1ccc(N(Cc2ccc(C(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 16399345 IIWSYGWBIDKQSF-UHFFFAOYSA-N 492.641 5.415 0 50 JKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2cccc(Oc4ccc(Cl)cc4)c2)[C@@H]3CCC1 22078060 LRCFORHOLPKIQA-MUUNZHRXSA-N 457.017 7.679 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3cccc4ccccc34)cc12 25580668 WORHTBJHRLAODV-UHFFFAOYSA-N 499.364 6.325 0 50 JKAA CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 239433064 XEFTURXBGVCKDL-LVNJIZSUSA-N 463.555 5.430 0 50 JKAA COc1cc(OC)cc([C@@H]2CC(c3c(O)nc4cc(C)ccc4c3-c3ccccc3)=NN2C(C)=O)c1 253430946 YOXISIBTBNYDLY-SANMLTNESA-N 481.552 5.631 0 50 JKAA COc1ccc2nc(NC(=N)n3c(-c4ccccc4)cs/c3=N\c3ccc(C)cc3)nc(C)c2c1 253495357 AMYHSSKTECYHFM-IKPAITLHSA-N 480.597 5.913 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3cccc(Oc4ncccn4)c3)C2=C1O 888089137 KZDKPHGBXIQRJT-RUZDIDTESA-N 493.567 5.729 0 50 JKAA CC(C)Cn1ccc2c(OCC(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)cccc21 1775968538 PNMMUOPGPYOKJZ-AFARHQOCSA-N 473.617 5.007 0 50 JKAA COc1cc(-c2noc(COC(=O)Cc3cc4c(ccc5ccccc54)o3)n2)cc(Cl)c1OC 2325852806 TZZBBKZPQJCYNL-UHFFFAOYSA-N 478.888 5.593 0 50 JKAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2sc3ccccc3c2Cl)CC1 1057492 BWUSNRCBSLYXCP-UHFFFAOYSA-N 462.402 5.519 0 50 JKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cncc(Br)c1 1180012 TWQAPZXYKBLIIQ-UHFFFAOYSA-N 483.416 5.556 0 50 JKAA COC(=O)CN1C(c2ccc(OC)cc2)=Nc2ccc(Br)cc2[C@H]1c1ccccc1 2259772 JOJDBRNVGHEWQJ-HSZRJFAPSA-N 465.347 5.114 0 50 JKAA COc1ccc(CSc2nnc(SCC(=O)Nc3c(Cl)cccc3Cl)s2)cc1 2260138 KLJDPYUEWSNHEE-UHFFFAOYSA-N 472.444 5.877 0 50 JKAA O=C(Cc1cccc2ccccc12)NC(=S)Nc1ccc(I)cc1Cl 2863449 PYEBNXJWNJFMMK-UHFFFAOYSA-N 480.758 5.154 0 50 JKAA C[C@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 2965125 KATKPZQUUAUGFQ-INIZCTEOSA-N 463.386 5.066 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 2981931 BYUKFOWXERFSIS-UHFFFAOYSA-N 488.959 5.121 0 50 JKAA O=C(CSc1ccc(Cl)cc1)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 8666612 PNWLWZBNCRXRID-UHFFFAOYSA-N 466.006 5.033 0 50 JKAA O=C(Nc1nnc(-c2ccccc2SCc2ccccc2F)s1)Nc1ccccc1F 9043405 KDWMGTTYCPTQCR-UHFFFAOYSA-N 454.527 6.420 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(C)c(C)c4)c3n2)cc1OC 9435988 XPRBSMCLNLZDHM-UHFFFAOYSA-N 470.451 5.301 0 50 JKAA Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)[C@H](C)Oc3cccc(Cl)c3)c(C)o2)c1 11782743 VGVIAPUCONYICW-KRWDZBQOSA-N 493.947 5.541 0 50 JKAA Cc1ccc2[nH]c(SCC(=O)N3CCC[C@H](c4nc(C)ncc4-c4ccc(F)cc4)C3)nc2c1 11789628 JXBGVQRNSFCMMG-IBGZPJMESA-N 475.593 5.274 0 50 JKAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(C(=O)Cc1ccccc1F)CC2 12127446 TUIWCZPVVJDDLQ-HHHXNRCGSA-N 484.615 5.335 0 50 JKAA COc1ccc2cc(CN(C(=O)CCn3ccc(C)n3)C3CC3)c(-c3ccc(Cl)cc3)nc2c1 12218864 NDIYEBBDDSEAQS-UHFFFAOYSA-N 474.992 5.650 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccsc1)C2 12327961 UHBJHRACVZDPTD-IBGZPJMESA-N 464.534 5.318 0 50 JKAA CN(C)[C@H](c1ccc(Cl)cc1)c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 12381205 OUWABLOVFHNQBS-XGBKKKHNSA-N 478.855 6.585 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)Cc3ccc(F)cc3)cnc2n1CCC(C)C 14539074 NNXXNNTVJFOORX-INIZCTEOSA-N 454.546 5.010 0 50 JKAA COc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(C)cc3)=NN21 25783153 YHUYPDOUPNNQDF-XUZZJYLKSA-N 483.793 6.662 0 50 JKAA CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(CC)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 222192936 NAIONMLETDEKLK-OFGNKZJFSA-N 491.587 5.801 0 50 JKAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 230189564 PUGAEBIMAPRSDJ-YSFYHYPLSA-N 495.387 5.453 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc(Cl)cc1 239338649 KWRCYCMVQGXSCO-UHONLELSSA-N 499.072 8.479 0 50 JKAA Cc1ccc([C@@H](NC(=O)CC[C@]2(Cc3cccc4ccccc34)CCC(=O)N2)c2ccncc2)cc1 299765647 BJVQVYHXLYPICK-FIRIVFDPSA-N 477.608 5.421 0 50 JKAA Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H]4CCCc5c4[nH]c4ccccc54)c(C)c3cc2c1C 409414682 OALZWOQMSCBGAW-HSZRJFAPSA-N 454.526 5.682 0 50 JKAA biogenic COC1(c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2)CC(C(=O)O)C1 952876496 SJGIQFMUKJWRIU-UHFFFAOYSA-N 477.504 6.053 0 50 JKAA CCOc1ccc([C@H]2C[C@@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2cccc(OC)c2)cc1 1775964809 DTZRNIJZHBCGSB-SXOMAYOGSA-N 467.569 5.367 0 50 JKAA CC(=O)c1sc2nc(C)c3c(c2c1-n1cccc1)C[C@](C)(O)[C@@H](C(C)=O)[C@H]3c1ccccc1 1857795525 WGWRWQGYLIFKRG-MYIHVTGJSA-N 458.583 5.242 0 50 JKAA CC[C@H](C(=O)Nc1ccc(OC)c(C(=O)c2ccccc2)c1)c1ccc(Br)cc1 1875335625 AEFAGSVTXYWSLA-FQEVSTJZSA-N 452.348 5.821 0 50 JKAA CCOC(=O)[C@@H](Cc1cc(Cl)sc1Cl)NC(=O)[C@H](c1ccccc1)c1ccccc1C 1875347063 PZTMPNUDZCYYLE-TZIWHRDSSA-N 476.425 5.786 0 50 JKAA CC(C)Oc1ccc([C@H]2CCC[C@H]2NC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1 1875351273 PWYPGYDINGZHCH-DNQXCXABSA-N 493.007 6.232 0 50 JKAA Cc1ccc(OCCCC(=O)Nc2ccc(-c3noc(-c4cc5cnccc5[nH]4)n3)cc2)cc1 1875352395 FMXATXOJDDFNGR-UHFFFAOYSA-N 453.502 5.386 0 50 JKAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccc(Br)cc3C)s2)cc1 1117211 QNYDKJAUJHMRLF-UHFFFAOYSA-N 496.477 5.641 0 50 JKAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)cc1)c1ccccc1 1121526 KWPZZWRREFBWSO-UHFFFAOYSA-N 493.810 5.321 0 50 JKAA CCOc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 1122822 RACSBSIWJHBMFM-QHCPKHFHSA-N 479.891 5.435 0 50 JKAA CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3Cl)c(OC)c2)C1=O 1180124 RVUZVLCVNLWMAH-YVLHZVERSA-N 482.783 5.746 0 50 JKAA CCCCOC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770260 UZGXIVBHWKTNIR-UHFFFAOYSA-N 454.828 5.854 0 50 JKAA CCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc(Cl)cc1Cl 2107882 JYGRUHGLTRDLIE-UHFFFAOYSA-N 464.370 6.550 0 50 JKAA O=C(N[C@@H](Nc1cccc(Cl)c1Cl)C(Cl)(Cl)Cl)c1cccc2ccccc12 2282892 JCRIGJRJJVYCAW-GOSISDBHSA-N 462.591 6.685 0 50 JKAA O=C(O)C[C@H](Cc1cccc2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21 2385962 QKDVUQGMQTZWKV-NRFANRHFSA-N 451.522 5.764 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3sc(C(=O)OC(C)C)c(C)c3C(N)=O)c3ccccc3n2)s1 2737037 ITYIHXJSIYMQPF-UHFFFAOYSA-N 493.610 5.558 0 50 JKAA COc1ccc(C=O)cc1CSc1nc2ccccc2c(=O)n1CCCn1nc(C)c(Cl)c1C 2740485 BSDKCFPOGMKREW-UHFFFAOYSA-N 497.020 5.067 0 50 JKAA O=C(NCCNC(=O)c1ccccc1Nc1ccccc1)c1ccccc1Nc1ccccc1 2812380 HKWJFWNEXGJBAP-UHFFFAOYSA-N 450.542 5.334 0 50 JKAA CCOc1cc(/C=C2/N=C(c3cccs3)OC2=O)cc(Cl)c1OCCCOc1ccccc1 2823645 XXHNECWNXBFFBQ-HMMYKYKNSA-N 483.973 5.993 0 50 JKAA O=C(Nc1cccc(Cl)c1)Nc1nnc(CSCCOc2ccc(Br)cc2)s1 2824325 WVRNGGNREIEIIE-UHFFFAOYSA-N 499.843 5.910 0 50 JKAA CCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 2843087 OWDNKANEUOCTIL-HXUWFJFHSA-N 461.543 5.307 0 50 JKAA O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1nsc(-c2ccccc2)n1 2845710 GRQACEDTMXGJLX-UHFFFAOYSA-N 496.042 6.261 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(C(C)(C)C)cc1)N(Cc1ccc2c(c1)OCO2)C3=O 2860816 FOGSZSUAUGYVBQ-MHZLTWQESA-N 495.575 6.181 0 50 JKAA COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccco2)ccc1OCc1ccccc1 2865735 RVHCDEHTBBOGTK-HHHXNRCGSA-N 493.515 5.719 0 50 JKAA Cc1ccc([C@@H](NC(=O)C(C)C)c2c(OC(=O)COc3ccccc3)ccc3ccccc23)cc1 2870037 ZIZSQKZJSAHNGV-GDLZYMKVSA-N 467.565 5.994 0 50 JKAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4C(F)(F)F)c3N2)cc1 2945119 TZVYXLGXPKHIIR-ROUUACIJSA-N 468.401 6.123 0 50 JKAA COc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 2979811 RNBHAYUCVCMQFK-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA Cc1ccc(-n2c(SCC(=O)O)nc3c(sc(=S)n3-c3ccc(C)c(C)c3)c2=O)cc1 3034287 DQHZEACZSJSHSH-UHFFFAOYSA-N 469.613 5.069 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 3941107 MDZKJHQSJHYOHJ-RMUAHEEJSA-N 472.710 6.204 0 50 JKAA biogenic,in-vitro CCCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)cc1 8984904 CQZANEBFXKBXKP-UHFFFAOYSA-N 473.598 6.417 0 50 JKAA C[C@H](c1ccccc1)n1c(SCC(=O)c2ccc3c(c2)n(C)c(=O)n3C)nc2cc(Cl)ccc21 9526055 IXMPMDHAFLFCHS-MRXNPFEDSA-N 491.016 5.464 0 50 JKAA Cc1ccccc1CSc1nnc(CN(C)Cc2c[nH]nc2-c2ccccc2)n1C[C@@H]1CCCO1 12338078 UVJYDDGSCVAMKX-DEOSSOPVSA-N 488.661 5.080 0 50 JKAA Cc1ccc(NC(=S)N[C@H](NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 13468320 FCGKYYPMEJTENP-FQEVSTJZSA-N 480.848 5.490 0 50 JKAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4F)CC3)ccc2o1 14987072 GBZITDQWTYUNMK-UHFFFAOYSA-N 492.522 5.456 0 50 JKAA COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(Cc3ccc(COC)o3)C2)n1 15067249 GRSTUMCYCOSGCD-HXUWFJFHSA-N 483.634 5.010 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CNCc2csc(C(C)C)n2)cc1F 15078497 FYZMECPTFREFHE-UHFFFAOYSA-N 450.583 5.865 0 50 JKAA CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)s1 20191770 SUSMANWLXJVBJL-UHFFFAOYSA-N 450.947 6.218 0 50 JKAA C[C@H](NC(=O)CSc1nnc([C@H](C)Oc2ccc(C(C)(C)C)cc2)n1C)c1ccccc1 20551355 DQVMIGCSEMUEPH-ROUUACIJSA-N 452.624 5.222 0 50 JKAA O=C(Nc1ccc(-n2cccn2)cc1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20616917 MVEXLZWHKRHUFP-UHFFFAOYSA-N 453.449 5.544 0 50 JKAA C[C@H](CNC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1)Cn1cc(Cl)cn1 20617407 FQOOFWUDBSPGRM-GFCCVEGCSA-N 467.904 5.022 0 50 JKAA COC(=O)[C@@H](Cc1ccc(Cl)cc1)c1cc(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12 25560644 QQFLMSUEHWQWRQ-QHCPKHFHSA-N 483.347 6.178 0 50 JKAA CC1(C)O[C@H]2O[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1 32106932 RNPMTPOOMRPILB-XYPQWYOHSA-N 490.596 5.250 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@H]([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1 35629888 CGPPZFQDBBUTIE-MHECFPHRSA-N 494.588 5.016 0 50 JKAA CC(C)(C)OC(=O)N1CCC[C@H]([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C1 35629892 CGPPZFQDBBUTIE-UUOWRZLLSA-N 494.588 5.016 0 50 JKAA O=S(=O)(c1ccc(Cl)cc1)c1nc(/C=C/c2ccccc2)oc1NCc1ccccc1 111917892 BGHBOOJVXGFWII-LFIBNONCSA-N 450.947 5.943 0 50 JKAA CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1 113700519 MFBCDACCJCDGBA-UHFFFAOYSA-N 459.586 5.988 0 50 JKAA investigational CC(C)(c1ccccc1)c1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 239425675 UZMPWHOTYMZCRJ-IHKGIWLBSA-N 477.560 5.543 0 50 JKAA CC(C)(C)C1=C[C@]2(C(C)(C)C)[C@H]1[C@H]1C=C[C@H]2n2c(=O)n([C@H]3C[C@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 248342403 YCUICLKUNQFEOC-ZCCQYKQBSA-N 451.655 5.499 0 50 JKAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc(OC)c1OC 409413556 GHOSNOKYBDFHBJ-HSZRJFAPSA-N 475.545 5.098 0 50 JKAA O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(NC(=S)NCc2ccccc2)ccc1F 916120171 WAVSIXVSNVWUSF-UHFFFAOYSA-N 483.512 5.132 0 50 JKAA Cc1cc(Cl)ccc1CN1CCN(c2nc(C)c(Cc3ccc(Cl)cc3)c(C)n2)CC1 1875357604 NFXNJWOHMHDPNP-UHFFFAOYSA-N 455.433 5.622 0 50 JKAA CC(C)Oc1ccccc1[C@H](NC(=O)c1cnoc1Cc1ccccc1)c1cccc(Cl)c1 2325825278 KTHUPXLOKCWPFT-AREMUKBSSA-N 460.961 6.225 0 50 JKAA C[C@@H](CC(=O)Nc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1)c1cccc(F)c1 2325878037 CEYSLUHDJDJUND-HNNXBMFYSA-N 459.443 6.621 0 50 JKAA O=C(NCc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc2ncn(-c3ccc(Cl)cc3)c2c1 2325879128 IZQBINQQNYNLGU-UHFFFAOYSA-N 495.888 6.888 0 50 JKAA O=C([C@@H]1CCCO1)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccco1 644918 LPSPPBVIEONBBY-GMAHTHKFSA-N 487.943 5.298 0 50 JKAA COc1cc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)c(C(C)=O)cc1OC 649081 KBUBRGIKOAAQCM-UHFFFAOYSA-N 480.471 5.114 0 50 JKAA O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1cncc(Br)c1 719540 BFZHTVPRXCNENQ-UHFFFAOYSA-N 488.293 6.115 0 50 JKAA O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)N1CCCc2ccccc21 1013689 QRYXTVPQYXQPNU-UHFFFAOYSA-N 462.884 5.723 0 50 JKAA aggregator O=C(Nc1cc2c(cc1C(=O)c1ccccc1Br)OCCO2)c1ccccc1Cl 1051028 RSKLBGWNDUULDU-UHFFFAOYSA-N 472.722 5.357 0 50 JKAA C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1142016 UUCMYIZYHCCLLO-NRFANRHFSA-N 486.593 5.939 0 50 JKAA COC(=O)c1c(N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)sc2c1CCCC2 2678282 RDGWXUIOSBJVDR-IBGZPJMESA-N 475.825 5.260 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl 2836720 XHBSNAZIWYFPCD-UHFFFAOYSA-N 455.370 5.972 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1Br 2983796 WSNFNFJKJOTVLP-UHFFFAOYSA-N 496.858 5.618 0 50 JKAA CC1CCN(C(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CC[C@@H](C(C)(C)C)C3)CC1 2984912 BHZOLGRVFOQWLH-QGZVFWFLSA-N 473.082 6.677 0 50 JKAA Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1 3872275 MFVJXLPANKSLLD-UHFFFAOYSA-N 459.590 5.344 0 50 JKAA in-vitro O=C1c2ccccc2-c2ccc(-c3ccc4c5c(cccc35)C(=O)c3ccccc3-4)c3cccc1c23 4897045 ZSNLOGRWRVNZRH-UHFFFAOYSA-N 458.516 8.083 0 50 JKAA in-vitro CC(C)Oc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)cc1 8455395 QPKKHOUOHYCQBT-XMMPIXPASA-N 475.442 5.110 0 50 JKAA CCOc1cc(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)ccc1O 11997433 BPFGYZVKRGLDEX-DEOSSOPVSA-N 497.035 5.633 0 50 JKAA O=C(c1ccc(-n2cccn2)cc1)N(Cc1ccc(OCc2ccc(F)cc2)cc1)Cc1cccnc1 11997779 CLPZWQOSMNCMMU-UHFFFAOYSA-N 492.554 5.828 0 50 JKAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NCc3c(F)cccc3F)cnc2n1Cc1ccccc1 14541622 OPQWRZRLACCWGT-UHFFFAOYSA-N 490.510 5.110 0 50 JKAA CCCN1CCC(N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@H]3CCOC3)C2)CC1 14883205 AAEVVLZBVAYWPO-QHCPKHFHSA-N 464.650 5.146 0 50 JKAA COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(Cl)cc1Cl 15746365 JGCFSSOSZVADLM-QGZVFWFLSA-N 456.782 5.087 0 50 JKAA CCOc1ccc(N2C(=O)C[C@@H](SCCC(=O)Nc3ccc(Oc4ccccc4)cc3)C2=O)cc1 16474417 GWEPFNLIINXOTG-XMMPIXPASA-N 490.581 5.272 0 50 JKAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)CCc2ccccc2Cl)CC1 19742933 QNJLJSYFNDWHSV-MUUNZHRXSA-N 493.095 5.296 0 50 JKAA CC(C)OC(=O)[C@@H](Cc1ccccc1)N1COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C1 20109947 FYFMOFDUFOICTR-RUZDIDTESA-N 469.537 5.175 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)c1 20468747 KNJOCSQLDHOJKP-VWLOTQADSA-N 489.469 5.357 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(OC)c(C)c1OC)CC2 22023303 KTJHCBQIWBTQIG-SANMLTNESA-N 467.993 5.831 0 50 JKAA CC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)cc2)cc(C(C)(C)C)[s+]1 25557775 WAQLSMVGVJIPBA-UHFFFAOYSA-N 492.838 10.896 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(COc3ccccc3)cc2)cc1OC 32114888 OHYFVTUXWPZSFN-UHFFFAOYSA-N 491.613 5.530 0 50 JKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 58638837 WLNARFZDISHUGS-MIXBDBMTSA-N 486.737 7.804 0 50 JKAA biogenic,in-vitro COc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Br)cc4[C@H]3C2)cc1OC 248137595 OWENNRKZOWIXNV-VGSWGCGISA-N 471.376 5.770 0 50 JKAA CCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)c12 252694800 QFOJHJABMTUAFT-XYWHTSSQSA-N 477.557 5.302 0 50 JKAA biogenic Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H](c4ccccc4)c4nc5ccccc5[nH]4)c(C)c3cc12 253401585 FRZNPNNCXKUVML-SANMLTNESA-N 491.547 5.789 0 50 JKAA biogenic COc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2cc3ccccc3nc2Cl)C1 328599786 UEODKDZHSSJWRM-HSZRJFAPSA-N 477.973 5.437 0 50 JKAA CCC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]5[C@H](C[C@@H]4[C@H]3CC[C@H]2C1)O[C@]1(CC[C@H](C)CO1)[C@H]5C 1772492043 JNKWUMSRMJDJAX-CVYZSHBYSA-N 470.694 6.675 0 50 JKAA O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3cc(Cl)c4c(c3)OCO4)[nH]c2c1 1775986724 RELBRRORSATKKR-UHFFFAOYSA-N 495.866 5.432 0 50 JKAA NC[C@H](CC(=O)Nc1cc(Cl)cc(-c2ccncc2)c1)c1ccc(Br)s1 2325862269 OJDQGPLQUYJTBB-AWEZNQCLSA-N 450.789 5.297 0 50 JKAA O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCCCCC1 647389 GEOHILAKVDXPEQ-SJORKVTESA-N 471.321 5.322 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(Br)o1 657222 URZBYNNABXFMKC-UHFFFAOYSA-N 454.729 5.853 0 50 JKAA O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 847745 FTGRVVUDLJXHKX-UHFFFAOYSA-N 483.746 5.295 0 50 JKAA O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1 1072137 DPPNRCPUIBYBEE-SFHVURJKSA-N 465.347 5.229 0 50 JKAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(Cl)c1)c1ccc(C)cc1 1076614 XUMHAGLEBPKWQT-UHFFFAOYSA-N 472.994 5.108 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3C)cc2)cc1 1115351 XSFIJUWSEGQZTK-KRWDZBQOSA-N 458.967 5.164 0 50 JKAA CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nc4ccccc4s3)nc21 1186166 PMWZSVSYPNIGCN-QGZVFWFLSA-N 462.604 5.509 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 1214029 LENWTYRXHUUREC-DLBZAZTESA-N 455.267 6.103 0 50 JKAA COc1cc(-c2ccc(NC(=O)/C=C/c3ccco3)c(OC)c2)ccc1NC(=O)/C=C/c1ccco1 1214948 IHBRASMXDOUMMV-UTLPMFLDSA-N 484.508 5.861 0 50 JKAA COC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)c(C(=O)OC)c1C 2085502 DPLOBBVHCVVFGV-UHFFFAOYSA-N 488.565 5.714 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 2850773 QRWSGEXXIPCBPR-AWEZNQCLSA-N 454.309 6.173 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)Nc1cccc(Cl)c1 2883187 REKQVTLWXUPXSV-UHFFFAOYSA-N 469.872 5.804 0 50 JKAA COc1ccc2ccccc2c1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccc(C)cc3)nc2O1 2977961 RSRMOZGNMJYZQM-HHHXNRCGSA-N 492.604 6.804 0 50 JKAA Cc1cc2nc(-c3cc(NC(=S)NC(=O)c4ccc(Cl)cc4)ccc3O)oc2cc1C 2982418 YAKUSECPYWQOLE-UHFFFAOYSA-N 451.935 5.597 0 50 JKAA Cc1cccc(NC(=S)N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)c1 3051764 ASFPDMOPUIGNKP-OAHLLOKOSA-N 495.657 5.170 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1C(c1ccccc1)c1ccccc1 9007519 WJMMPOOJZNVZIY-UHFFFAOYSA-N 497.451 6.516 0 50 JKAA CCn1c(Cc2ccccc2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 9235385 YCEIXWYREMLGAQ-UHFFFAOYSA-N 458.612 5.810 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)c2scc3c2CCCC3)C1 11912731 MBXXALCKIQKHLA-GOSISDBHSA-N 464.660 5.432 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccc(F)cc1F)C1CCN(Cc2cc(F)ccc2F)CC1 12000952 CZTBABKTNDPGEL-DEOSSOPVSA-N 474.498 5.432 0 50 JKAA Cc1ccc(C(=O)N2CCOc3c(cc(-c4cccnc4)cc3OC[C@H]3CCCCO3)C2)s1 12053798 XCKGAQKUJWXCIC-JOCHJYFZSA-N 464.587 5.101 0 50 JKAA O[C@@]1(C(F)(F)Cl)CC(c2ccc(F)cc2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 13642947 QSVLQQIYKYKEEK-QGZVFWFLSA-N 492.832 5.498 0 50 JKAA Cc1[nH]c2c(C(=O)N(Cc3ccc(OCc4cccnc4)cc3)C[C@H]3CCCO3)cccc2c1C 14888487 WLQSXJAZYFOGDF-RUZDIDTESA-N 469.585 5.580 0 50 JKAA Fc1cccc(CN2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)c1 14991773 ALQDAMZWMPBDID-QFIPXVFZSA-N 476.573 5.665 0 50 JKAA Cc1nc(C(=O)N2CCC(n3c([C@@H]4CCCO4)nc4cc(C(F)(F)F)ccc43)CC2)cs1 14998025 FKESMYVWPDITLS-IBGZPJMESA-N 464.513 5.149 0 50 JKAA CS(=O)(=O)NCCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2 15770679 BXFTWSYEUKUABX-UHFFFAOYSA-N 495.668 5.112 0 50 JKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(Br)cc2)cc1 19893433 SYZYFQJFIIKRES-FYYLOGMGSA-N 488.212 7.307 0 50 JKAA C[C@@H](NC(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)c1nccs1 20600958 UQDMQJMWBDDQAU-GOSISDBHSA-N 493.654 5.113 0 50 JKAA O=C1[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1Br 22019051 QWPBWDPNRXQNSM-UWXQAFAOSA-N 458.355 5.692 0 50 JKAA biogenic CSc1nnc(CN(C)Cc2cccc(Oc3ccc(Cl)cc3)c2)n1C[C@@H]1CCCO1 55074263 PPAGJXJPCYFOGL-NRFANRHFSA-N 459.015 5.257 0 50 JKAA COc1ccc(CN2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)c(OC)c1C 55109194 FFWNIRQZMXLDML-UHFFFAOYSA-N 470.569 5.631 0 50 JKAA COC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C 97756921 ONBIHGPMCKMSHE-DEOSSOPVSA-N 477.626 5.778 0 50 JKAA O=C(c1ccccc1OCCOc1ccccc1)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 110347558 ZDZDCMREJHWABD-NRFANRHFSA-N 487.531 5.353 0 50 JKAA CC(C)[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 225439198 LHUZFSPENCXRKQ-TZOWANEPSA-N 464.694 5.850 0 50 JKAA CCc1cccc(C)c1Nc1c(-c2ccc(SC)cc2)nc2cnc(Br)cn12 824935545 YNNPTCXJSMZLDB-UHFFFAOYSA-N 453.409 6.495 0 50 JKAA CC(C)(C)N1C(=O)C[C@@H](C(=O)N2Cc3ccccc3OC3(CCC3)C2)[C@H]1c1ccc(Cl)c(F)c1 1875346375 BPAZOVQBGZUGSS-NTKDMRAZSA-N 484.999 5.511 0 50 JKAA CCC1(Cc2ccccc2)CCN(C(=O)Nc2ccc3ccn(Cc4ccccc4Cl)c3c2)CC1 1875352592 MLKLCEILFGKYDD-UHFFFAOYSA-N 486.059 7.610 0 50 JKAA CCCC[C@H]1CC[C@H](c2ccc(OC(=O)[C@H]3CC[C@H]([C@H]4CC[C@H](CCC)CC4)CC3)cc2)CC1 2049178267 LCOGJPXBBIRCAF-BACQFHHNSA-N 466.750 9.469 0 50 JKAA CC(=O)c1cccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1 1015494 UONSGXNCHVTQCW-UHFFFAOYSA-N 491.396 5.026 0 50 JKAA CCCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccccc1 1145502 YVWMBQCFYHNWPM-UHFFFAOYSA-N 454.905 5.758 0 50 JKAA S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CC[C@H](c2ccccc2)C1 1162884 TXTISRBWQJRWFQ-NRFANRHFSA-N 488.620 5.940 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cccc(Cl)c1 2249192 NGFGOZCHIPPWAA-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1ccc(Cl)cc1 2250968 PFKFTMMGLLXYOR-XZOQPEGZSA-N 465.315 5.937 0 50 JKAA CCOc1ccc(-n2c(SCc3ccc(C(=O)O)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 2262691 JEXQAQRYPTUEQY-UHFFFAOYSA-N 492.622 5.715 0 50 JKAA S=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)N(Cc1ccccc1)Cc1ccccc1 2732784 VDIWHFLEANHSJE-UHFFFAOYSA-N 481.452 6.637 0 50 JKAA CCc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccccc2)c1 2862751 XIIWBDBTDBIZHL-UHFFFAOYSA-N 486.641 6.065 0 50 JKAA CCOP(=O)(OCC)[C@@H](Nc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1OC 2870163 NXDZOBUXINNBON-GOSISDBHSA-N 486.254 7.398 0 50 JKAA COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)cc(OC)c1OC 2881659 CDNJZPCLPSUPSD-UHFFFAOYSA-N 452.894 5.735 0 50 JKAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4ccc(Br)cc4)ccc23)cc1 2993552 NGFYDVOUZLCDFG-UHFFFAOYSA-N 465.299 5.493 0 50 JKAA biogenic CC(=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 4583830 ZOWCBYCKIFFBCB-SIHLNMBRSA-N 466.709 8.448 0 50 JKAA Nc1c(C(=O)C(F)(F)F)sc2nc(-c3cccs3)cc(-c3ccc(Br)cc3)c12 8444365 KHDFSDWRGDPULL-UHFFFAOYSA-N 483.334 6.782 0 50 JKAA O=C(NCc1cccc(Br)c1)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1 8603210 FKNYWKOQGQYBPX-UHFFFAOYSA-N 478.390 5.754 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2cccnc2)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 12152831 UYOWDVOKBOMMCA-HSZRJFAPSA-N 494.041 5.575 0 50 JKAA CC(=O)Nc1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cc1 12244619 SIHMNFOFDMLVNX-AREMUKBSSA-N 493.648 5.441 0 50 JKAA CC(=O)c1ccc(NC(=O)c2ccccc2Oc2ccccc2C(=O)Nc2ccc(C(C)=O)cc2)cc1 12380152 IJJRROUURORUAJ-UHFFFAOYSA-N 492.531 6.389 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCCc3ccccc3)cnc2n1Cc1ccccc1 14731599 DYWWAGNRBUQXKG-UHFFFAOYSA-N 494.551 5.371 0 50 JKAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCCc1nc(-c2ccccc2)cs1)C3 14981955 XBAIUFKOAJNNJI-GOSISDBHSA-N 464.660 5.071 0 50 JKAA CCOc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 14995858 PPSDERGNTZPMHT-UHFFFAOYSA-N 480.037 5.639 0 50 JKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NC1CCN(Cc2ccccc2)CC1 16346441 NDHDHZIEUSSDEO-UHFFFAOYSA-N 493.698 5.467 0 50 JKAA COc1cccc(-c2nc3c(OC)ccc(OC)c3cc2CNCc2nc3ccccc3s2)c1 19740059 VAFLCPKERNJGBC-UHFFFAOYSA-N 471.582 5.827 0 50 JKAA COc1cc(/C=c2/sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)ccc1OCc1ccccc1 19912688 YVTMTLXJBOBYAE-KOEQRZSOSA-N 497.620 5.251 0 50 JKAA Cc1ccc(C(=O)N/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)NCc2ccccc2)cc1 32620516 KUKCSMTXGFISOI-VFCFBJKWSA-N 462.549 5.875 0 50 JKAA Cc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3cnc4ccccc4n3)C2)cc1 225504660 XCOVWHCGKHNUDD-SANMLTNESA-N 451.599 5.207 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H](CO)[C@@H]([C@@]3(C)CC[C@@H](OC(C)(C)C)C[C@]3(C)O)CC[C@]12C 248231067 AKVZSVSINCDHPZ-XDIHGEFJSA-N 478.802 7.625 0 50 JKAA CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 257350069 UOLJGJFAVGOXAH-MEMWXIRZSA-N 458.771 8.676 0 50 JKAA COc1ccc(NC(=O)c2cccc(NC(=O)c3c(C)nn(-c4ccc(Cl)cc4)c3C)c2)cn1 1875252595 YHXMKJOCTXPROH-UHFFFAOYSA-N 475.936 5.051 0 50 JKAA CC(C)(C)N1C(=O)C[C@H](C(=O)N2Cc3ccccc3OC3(CCC3)C2)[C@@H]1c1ccc(Cl)c(F)c1 1875346373 BPAZOVQBGZUGSS-CYFREDJKSA-N 484.999 5.511 0 50 JKAA COCCCOc1cccc(-c2nc([C@@H](C)C3CC3)nn2-c2cccc(Cl)c2OC)c1C 2325828085 YMRGSYHYBYSIMK-INIZCTEOSA-N 455.986 5.834 0 50 JKAA CCOc1cc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc(OCC)c1OCC 623783 VWWOOABAXFHKAX-UHFFFAOYSA-N 480.952 5.522 0 50 JKAA COc1ccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(OC)cc4)cc3)cc2)cc1 710939 HMNCIDDKRJUDOE-UHFFFAOYSA-N 468.509 6.001 0 50 JKAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 1068438 VCYCZWZSVHLZAB-UHFFFAOYSA-N 477.904 5.006 0 50 JKAA Cc1c(Cl)cccc1NC(=O)c1ccccc1OCC(=O)Nc1ccc2c3c(cccc13)CC2 1140942 PTWXASDJZYDRFP-UHFFFAOYSA-N 470.956 6.170 0 50 JKAA COc1cccc(OC)c1C(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 1206800 SWFVNGALFLVLBN-UHFFFAOYSA-N 494.503 5.549 0 50 JKAA Cc1ccccc1CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3 1781793 YNDZWBSMBBWXDC-UHFFFAOYSA-N 497.483 6.689 0 50 JKAA CC(C)(C)c1cc(C(=O)NCC(=O)OCC(=O)c2ccc(Br)cc2)cc(C(C)(C)C)c1 1858960 QAFNYYWFRDBOPJ-UHFFFAOYSA-N 488.422 5.200 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cccc2ccccc12 2052756 CWAULBFKMKIXBV-SFHVURJKSA-N 487.239 5.906 0 50 JKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)cc1Br 2056962 HILYDTDZBHAFHR-UHFFFAOYSA-N 465.347 6.525 0 50 JKAA Cc1ccc(NC(=O)Nc2nnc(CCCOc3ccc(Cl)cc3Cl)s2)cc1C 2276511 ZWGQKELKJFAUFA-UHFFFAOYSA-N 451.379 6.117 0 50 JKAA Cc1nnc(SCc2cccc(C(=O)Nc3ccc(I)cc3C)c2)s1 2351245 CSJYKMPBGAWAMF-UHFFFAOYSA-N 481.384 5.304 0 50 JKAA COc1ccc(OCCOc2ccc(OC)cc2/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1 2821916 LESMVDVJPBHPIB-XQNSMLJCSA-N 479.916 5.160 0 50 JKAA O=C(CCC(=O)Oc1c(Cl)cc(Cl)cc1Cl)OCCCC(F)(F)C(F)(F)F 2885669 JMQYMIGYUGOEID-UHFFFAOYSA-N 457.606 5.853 0 50 JKAA O=C(Nc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1ccccc1 2939619 HJYJTWPXNASWMI-UHFFFAOYSA-N 452.354 6.229 0 50 JKAA CCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(CC)ccc4o3)cc2)cc1 2983581 OHOKXNZUNGBYGO-UHFFFAOYSA-N 459.571 5.973 0 50 JKAA O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 3129705 VTFHIPXCRJQSED-UHFFFAOYSA-N 475.375 7.089 0 50 JKAA C[C@@H]1CN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@@H](C(C)(C)C)C3)C[C@@H](C)O1 9994973 YUMBRZSXSXEEMK-BRWVUGGUSA-N 472.626 5.540 0 50 JKAA COCc1c(C(=O)N[C@H](C)c2cccc3ccccc23)c(=O)cc(C)n1CCc1ccccc1Cl 11965119 WPJNKJJNSQCSMA-HXUWFJFHSA-N 489.015 5.843 0 50 JKAA O=C(COc1ccccc1)Nc1ccc(N2CCC(NCc3csc(-c4ccccc4)n3)CC2)cc1 12218524 NSJQVKMIOYSDKH-UHFFFAOYSA-N 498.652 5.586 0 50 JKAA CCOc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O 12411478 ZKTHAUVEDZILFI-MUEKUWCCSA-N 493.431 5.405 0 50 JKAA biogenic,in-vitro O=C(Cc1cccs1)N1CC[C@H]2[C@H](CCCN2C(=O)c2ccc(-c3ccccc3F)cc2)C1 12571043 KIZPZRPQPRIECM-BWKNWUBXSA-N 462.590 5.250 0 50 JKAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(OCc2ccccc2)cc1 13896546 KXYFIBMWSBPEMA-UHFFFAOYSA-N 490.556 5.239 0 50 JKAA Cc1ccccc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 13898198 LCHRBSGTUBXJPS-UHFFFAOYSA-N 463.386 5.131 0 50 JKAA O=C(NCCc1c[nH]c2ccccc12)c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1 13959878 QOZJKFRXBNIKBO-UHFFFAOYSA-N 499.496 6.022 0 50 JKAA COC[C@@H](C)NC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1ccccc1F)C2 15071101 BHOQSOCKDTWBQX-PEBXRYMYSA-N 486.996 5.093 0 50 JKAA COc1ccc(CSc2nnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cccs3)n2C)cc1 15072133 CSBSSTIPJYRCNB-NSFRLNINSA-N 490.654 5.291 0 50 JKAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1cccc(Oc2ccccc2)c1 16677742 HQAGMYKFGGCHFF-NDEPHWFRSA-N 461.569 5.984 0 50 JKAA COCc1cc(O)nc(Sc2c(-c3ccccc3Cl)c3ccc(Cl)cc3[nH]c2=O)n1 17993855 IIDKHPWEVDLXQI-UHFFFAOYSA-N 460.342 5.295 0 50 JKAA COc1cc(-c2cc(=O)n(-c3ccccc3)c(SCC(=O)c3ccc(Cl)cc3)n2)ccc1O 19892227 BEBLYEKMFUJJSS-UHFFFAOYSA-N 478.957 5.242 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)Nc3ncn(Cc4ccc(F)cc4)n3)c2c1 20407657 BFHAIHIYLPORGU-UHFFFAOYSA-N 465.532 5.858 0 50 JKAA Cc1ccc(Cn2cc(Cl)c(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)n2)cc1 20616934 DXKQCBCIBSMGAY-UHFFFAOYSA-N 453.877 5.113 0 50 JKAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N3CCCC[C@@H]3c3ccccn3)cc(NC(C)=O)c21 20865627 TZTVYNZFXKIIKY-RUZDIDTESA-N 485.563 5.583 0 50 JKAA Clc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc4c(c3)OCO4)n2)cc1 35325060 PHEFJUVDAXHAHD-LJQANCHMSA-N 465.987 6.609 0 50 JKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1nnn[nH]1 78938504 AEFYFGMSRKDXHZ-UHFFFAOYSA-N 495.181 5.311 0 50 JKAA in-vitro Cc1ccc([C@H]2CC(c3cccc(C)c3)=NN2c2nc(-c3ccc(Cl)cc3)c3ccccc3n2)cc1 170614121 QCYLFYYMFJMTDO-GDLZYMKVSA-N 489.022 7.923 0 50 JKAA CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 257350070 UOLJGJFAVGOXAH-NFBYQBQASA-N 458.771 8.676 0 50 JKAA FC(F)(F)Oc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)cc1 263616381 IJGNXEWCQSCGBX-SFHVURJKSA-N 462.815 5.424 0 50 JKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[P@](=O)(NCc1ccccc1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 263621514 IHRMUTXAWUQZGN-SXWJFXHKSA-N 463.643 7.839 0 50 JKAA O=C(COc1ccc(Br)cc1)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 1857799390 ZLRLPXQKTKGCIY-FQEVSTJZSA-N 483.793 5.911 0 50 JKAA Cc1ccc(Oc2cc(Br)ccc2CN(C)c2nnc(-c3coc(CO)c3)n2C)cc1 1875323146 YWEXXRIFUKCZFZ-UHFFFAOYSA-N 483.366 5.067 0 50 JKAA C[C@@H](NC(=O)CN(C)[C@H](c1ccccc1)c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 2325725409 KLEKQDHLTJZTQP-YKGWIAGDSA-N 452.573 6.391 0 50 JKAA CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Cl 1008317 DKKNTNVAQWJBBR-DKNZLLBESA-N 458.967 5.501 0 50 JKAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(-c2ccccn2)nc2c(C)c(Cl)ccc12 1068348 ZMLWUVNIGKFCLD-UHFFFAOYSA-N 491.931 5.315 0 50 JKAA COc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1cccs1 1115624 SNHWUZOTKUWOIK-LBPRGKRZSA-N 465.358 5.722 0 50 JKAA CC[C@@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1nc2ccccc2s1 1135663 JQPASIMZUOOIQZ-QGZVFWFLSA-N 462.604 5.680 0 50 JKAA COc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2cccc(C)c2)c1 1143930 AQLJEZWQBIXVQE-UHFFFAOYSA-N 464.978 5.636 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccccc2OCC)c1C 1168495 UZEQEEJFYGUYPP-UHFFFAOYSA-N 470.522 5.276 0 50 JKAA C[C@@]12C(=O)N(c3ccc(OC(=O)Cc4ccccc4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1180551 QAUVECHMWMIIJU-GIBRSOSUSA-N 499.566 5.621 0 50 JKAA O=S(=O)(c1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1)N1CCCC1 1195482 XYHCSVHOBJGKOB-UHFFFAOYSA-N 477.611 6.131 0 50 JKAA CCOc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OCC)cc2)cc1 1474831 RGTZZEXGCCKTQP-UHFFFAOYSA-N 460.555 5.158 0 50 JKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)c(Br)c2)sc2c1CC[C@@H](C)C2 1747189 JLZUFPMKGYLOSB-UTSBKAFOSA-N 478.408 5.473 0 50 JKAA CCOC(=O)c1c(N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2667193 ZRQBFUPGNQWFPD-HXUWFJFHSA-N 489.852 5.271 0 50 JKAA COc1cc2c(cc1NC(=O)c1c(-c3ccccc3)nn(-c3ccccc3)c1C)oc1ccccc12 2749347 OXNABVXWBMZFRH-UHFFFAOYSA-N 473.532 7.008 0 50 JKAA O=C(Nc1cnn(Cc2cccc3ccccc23)c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2793518 OSNZDKMCMVVNCN-UHFFFAOYSA-N 494.505 5.984 0 50 JKAA COc1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1Cl 2883252 PGCHAAUTTMRKLB-UHFFFAOYSA-N 499.803 5.489 0 50 JKAA COc1ccc2ccccc2c1[C@@H]1Nc2ccc(Br)cc2-c2nnc(SC)nc2O1 2978103 BHYXZISSVSUTOZ-HXUWFJFHSA-N 481.375 5.688 0 50 JKAA Cc1cc2nc(-c3cccc(NC(=O)COc4ccc(Br)cc4)c3C)oc2cc1C 2994683 IFJKVBFVVUPUMR-UHFFFAOYSA-N 465.347 6.200 0 50 JKAA CCCCCC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 3118633 NGHZMBYJSJOAJX-ZDUSSCGKSA-N 465.661 5.673 0 50 JKAA Cc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4cccc(F)c4)ccc3c2=O)cc1 4290953 BYKZMTUXJSPOGM-UHFFFAOYSA-N 458.363 6.271 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1Cl 6395221 MMRHSZWIHZNZBW-UHFFFAOYSA-N 490.412 5.520 0 50 JKAA O=C(CSc1nc2ccccc2nc1Cc1ccccc1F)Nc1cccc(C(F)(F)F)c1 8591269 WLAGUHBHZZCGMS-UHFFFAOYSA-N 471.479 6.109 0 50 JKAA O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccccc2F)N1c1ccc(F)cc1 8868277 MYUMMRPCKUWNMO-HXUWFJFHSA-N 468.253 5.584 0 50 JKAA COc1ccc(/C=C/c2nc3ccc(I)cc3c(=O)n2-c2ccccc2C)cc1 9310090 DGESPPBTMDCCPL-NTEUORMPSA-N 494.332 5.478 0 50 JKAA Cc1ccc(F)cc1S(=O)(=O)N1CCC(Oc2cccc(CN(C)Cc3ccsc3)c2)CC1 11880973 ISFOFYJIZAJKTF-UHFFFAOYSA-N 488.650 5.060 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)/C=C/c2cccc(F)c2F)C1 12151810 GPQIIWCSPBRGQG-VYENPZKTSA-N 466.557 5.170 0 50 JKAA COc1ccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1C 12152451 IJWNLGQEAPZACT-UHFFFAOYSA-N 480.037 5.557 0 50 JKAA COc1ccc(OC)c(NC(=O)c2cc3cc(C4(O)CCN(CC5CCCCC5)CC4)ccc3o2)c1 14960765 VUTLJKUNUSVCFJ-UHFFFAOYSA-N 492.616 5.566 0 50 JKAA O=C(c1ccc(N2CCC(N3CCCC[C@@H]3c3ccccn3)CC2)cc1)N1CCc2ccccc2C1 14978622 IXTPOZCRTUUVRQ-SSEXGKCCSA-N 480.656 5.476 0 50 JKAA COc1cc(CN2CCC[C@@H](C)C2)ccc1OCCCNC(=O)c1ccccc1C(F)(F)F 14985029 IWFWZWDXBMSZJL-GOSISDBHSA-N 464.528 5.145 0 50 JKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)[C@H]3Cc4ccccc4O3)CC2)c1 14991507 FQSHLRPLPMHIOG-HHHXNRCGSA-N 476.580 5.224 0 50 JKAA COc1ccc(C(=O)Nc2ccc(N3CCC(N[C@H](c4ccco4)C(F)(F)F)CC3)cc2)cc1 15069837 QNIFUNPDDDDPEG-HSZRJFAPSA-N 473.495 5.403 0 50 JKAA O=C(NC1CCC(CC2CCC(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)CC2)CC1)[C@H]1C[C@@H]1c1ccccc1 16226103 FLGPOTOLSIXOIT-KZDAAKRDSA-N 498.711 6.334 0 50 JKAA CC[C@H](C)NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 17136291 DXNDXOMPUMQFGM-XDTLVQLUSA-N 479.728 5.488 0 50 JKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2cc(C)n(Cc3ccc(F)cc3Cl)n2)cc1 20616335 ZREYDMQDGAVDMN-UHFFFAOYSA-N 468.916 5.468 0 50 JKAA CC(C)=CCC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 28535504 NBSBUIQBEPROBM-GIICLEHTSA-N 456.711 7.544 0 50 JKAA endogenous,in-man CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O 28900759 ZHKNLJLMDFQVHJ-RUZDIDTESA-N 490.556 5.554 0 50 JKAA investigational COc1ccccc1CC(=O)N1CC[C@H]2[C@@H](CCCN2C(=O)[C@@H](c2ccccc2)C2CCCC2)C1 43641768 UBVQXLWIGWZQAM-ZEZDXWPOSA-N 474.645 5.051 0 50 JKAA Cc1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccccc2-c2ccccc2)[C@@H]2OC(=O)c3ccccc32)cc1 100742141 YHWLBIAXDWQCMA-LITSAYRRSA-N 489.527 5.580 0 50 JKAA Cc1ccc2nc(CC[C@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)[nH]c2c1 118915777 PNDIQIYGAYXTNR-DCNIXBSDSA-N 462.722 7.460 0 50 JKAA O=C(N1N=C(c2ccco2)C[C@H]1c1cccc(Br)c1)C12CC3CC(CC(C3)C1)C2 170600979 FSDDEZASQFMVFK-XBESXDPPSA-N 453.380 5.936 0 50 JKAA COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1ccc(F)cc1 242498493 HIKDVBVJJVFCSJ-CZSZKKDXSA-N 497.979 5.287 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc(-c4ccccc4C(=O)O)o3)C2=C1O 409413903 MCPLYWIGDQNFTB-SANMLTNESA-N 495.535 6.030 0 50 JKAA Cc1csc(-c2cccc(CNC(=O)[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)c2)n1 1775942489 SKTTUFWPUOFHPB-XUTJKUGGSA-N 459.615 5.197 0 50 JKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnnc2ccccc12 2325825592 WIVWZNOIYHZOFC-HSZRJFAPSA-N 450.325 5.391 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)c2ccc(Cl)cc2)cc1 658922 LUQNYOYLFJAGEX-UHFFFAOYSA-N 472.994 5.306 0 50 JKAA C[C@H](Oc1ccc(C(=O)NCCc2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl 937778 KEPTVVJUYUDUFN-INIZCTEOSA-N 457.357 5.372 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)c3ccccc3n2)c1 1074149 VZATWPBLHRHOQB-KRWDZBQOSA-N 472.541 5.427 0 50 JKAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1Cl 1135192 YGPABDXHQLAILR-UHFFFAOYSA-N 469.777 5.481 0 50 JKAA CCOc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 1146386 SLSSUKKSPDRURQ-UHFFFAOYSA-N 493.412 5.222 0 50 JKAA O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc(Br)cc1 1162628 NPCRRRUCFZDNCQ-UHFFFAOYSA-N 465.376 5.126 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)c(Cl)c2)C3=O)cc1 1171135 NIZBGNZPRVLBKB-INIZCTEOSA-N 461.901 5.186 0 50 JKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cc5ccccc5o4)c3)nc2c1 1178851 GLWCEGPFAGPZIR-UHFFFAOYSA-N 455.539 6.293 0 50 JKAA Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3F)sc2c1 1186299 BLIUFNLHLVGGPD-UHFFFAOYSA-N 451.548 5.727 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)n2-c2ccc(Cl)cc2)cc1 1241691 CBRLHAHGVPUVEC-UHFFFAOYSA-N 479.005 5.944 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1Cl 1413877 FXIAEGBOOBQUJR-UHFFFAOYSA-N 455.898 5.423 0 50 JKAA COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@]32C)cc1 1424718 WMDGHRGBINJDMS-PPJWLVRDSA-N 462.933 5.098 0 50 JKAA CCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770256 OGLGOFOKKOMALN-MRXNPFEDSA-N 454.828 5.853 0 50 JKAA Cc1c(Cl)c(=O)oc2cc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(Cl)cc12 1800780 LYKDSPMXUJGKGB-AWEZNQCLSA-N 458.338 5.253 0 50 JKAA Cc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1N1C(=O)c2ccccc2C1=O 1850740 SVGXVMORLMDODF-UHFFFAOYSA-N 475.500 5.502 0 50 JKAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)Nc1ccc(Cl)c(Cl)c1 2089932 MQAOOPXXZXMQQS-UHFFFAOYSA-N 453.322 6.682 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)cc1OC 2158524 QZKJCRBTXSILOD-UHFFFAOYSA-N 452.432 6.190 0 50 JKAA COc1ccc(N(C[C@H](O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1 2204817 RVKMFYITESTEIC-JOCHJYFZSA-N 486.593 5.060 0 50 JKAA aggregator Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 2814261 AUWAPTFXKPBCSR-UHFFFAOYSA-N 470.381 6.545 0 50 JKAA O=C(OCc1ccc(-c2cnc3ccccc3n2)cc1)c1ccccc1I 2867270 WNSZHVGXUHKPJP-UHFFFAOYSA-N 466.278 5.258 0 50 JKAA Cc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(-c3ccccc3)cc2)C(Cl)(Cl)Cl)cc1 2868092 NHWWYYKCZSXUFG-OAQYLSRUSA-N 492.859 6.075 0 50 JKAA COc1c(Cl)cc(Cl)cc1[C@H](Nc1cccc(C(F)(F)F)c1)[P@@]1(=O)OCC[C@H](C)O1 2869967 MLQRCKFCAURSPP-KOYLNNMBSA-N 484.238 7.150 0 50 JKAA Cc1ccc(OCCOCCn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 2946501 GKHMZDKCFLXPCV-UHFFFAOYSA-N 479.374 5.230 0 50 JKAA COc1cc(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)cc(OC)c1OC 2999188 LTSNCFVQHLEGMX-UHFFFAOYSA-N 479.583 5.116 0 50 JKAA O=C(c1ccc(Cl)cc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1nc2ccccc2[nH]1 3832744 YLTJKQGLEDYUMV-OAQYLSRUSA-N 479.765 5.970 0 50 JKAA Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(NC(=O)CCc2ccccc2)cc1 8445036 OFZVUSIBTQLAKN-UHFFFAOYSA-N 463.006 5.999 0 50 JKAA CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@H]1c1cccs1 8734934 DEVJWJNKILAHEE-NRFANRHFSA-N 461.974 5.618 0 50 JKAA COc1ccccc1NC(=O)COc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCC[C@@H](C)C1 11872715 AMNKYWUNCGAGMW-HXUWFJFHSA-N 488.584 5.340 0 50 JKAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(Cc3cccn3-c3cccnc3)CC4)ccc2s1 11996331 SRGARVDIYAOEBE-JOCHJYFZSA-N 457.603 5.031 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccc(F)cc1F)C1CCN(Cc2cccc3ncccc23)CC1 12244556 IBWRYPRKEWDEJZ-MHZLTWQESA-N 489.566 5.702 0 50 JKAA CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2Br)cc1 12382254 WIRYXWRHYHLCKF-UHFFFAOYSA-N 467.429 5.004 0 50 JKAA COCc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)o1 14968755 VDKVFYAYEBXCPX-LJQANCHMSA-N 472.520 5.104 0 50 JKAA Cc1oc(-c2ccccc2NC(=O)c2ccccc2)nc1CNC(=O)CCc1c[nH]c2ccccc12 14996917 SOWNUSHZMRXDKT-UHFFFAOYSA-N 478.552 5.633 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 16393832 JKQXLNDDGARIBP-UHFFFAOYSA-N 496.482 5.077 0 50 JKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(Cc2cccc(OC)c2)CC1 20168644 WEGPIALHUGRUDH-UHFFFAOYSA-N 495.670 5.115 0 50 JKAA CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c1ccccc1)[C@@]21C(=O)Nc2ccccc21 248297123 XWVYRVUODLHGCT-XTQYNZLPSA-N 490.603 5.665 0 50 JKAA CC(=O)[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)CC12OCCO2 253609161 CSGPPACKYFYUOT-AMKNCNQKSA-N 472.754 7.666 0 50 JKAA CC(=O)O[C@@H]1/C(=C/c2ccccc2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257349358 NNZUOOHTQOJCFO-QRYDOGGCSA-N 464.646 6.586 0 50 JKAA COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)O[C@H](c2ccccc2)c2cccc(F)c2)CC1 726343823 AZUMIPTYIJDORF-RUZDIDTESA-N 481.951 5.673 0 50 JKAA CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772491892 ILGNRIAATVOZEW-WXODPLHYSA-N 452.635 5.821 0 50 JKAA Cc1nc(Cl)c(C)c(=NCC2(C)CCC(NC(=O)[C@@H]3CCC[C@H]3c3ccccc3)CC2)[nH]1 1875337699 CRPWYOIZMOSCJA-LMGFAJPXSA-N 455.046 5.230 0 50 JKAA Cc1nc(CNC(=O)c2nc(-c3ccccc3C(F)(F)F)c3ccccn23)nc2ccccc12 2325853434 PLBKOQKOKGLFFK-UHFFFAOYSA-N 461.447 5.202 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCC[C@@H](C)C3)c3cc(Br)ccc3n2)cc1 649324 QVZKTCWGKRTHJL-MRXNPFEDSA-N 453.380 5.935 0 50 JKAA CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 1117514 RHUUHOVVSZZPQF-UHFFFAOYSA-N 475.497 5.341 0 50 JKAA COc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C(=O)c4ccccc4)c4ccccc4)cc3C2=O)cc1 1159291 ZEEHYFSMWDBPTP-HHHXNRCGSA-N 491.499 5.277 0 50 JKAA O=C(CCc1ccccc1)c1cc(C(=O)CCc2ccccc2)cc(C(=O)CCc2ccccc2)c1 1724102 ZAHYRSGQYDWHSG-UHFFFAOYSA-N 474.600 7.133 0 50 JKAA CCOc1ccc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 1796860 JSTWXBKQIZAMNW-UHFFFAOYSA-N 463.990 6.270 0 50 JKAA COc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1818244 CQRCHLAFWAUXIB-UHFFFAOYSA-N 479.649 7.686 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1C1CCCCC1)N(c1ccccc1)c1ccccc1 1823550 KBHTWURDSZLASI-UHFFFAOYSA-N 469.610 6.359 0 50 JKAA COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccccc3)c3cc(Br)ccc3n2)cc1 2330075 RGQIKEOSPUSSTP-MRXNPFEDSA-N 490.353 6.101 0 50 JKAA COc1cc(-c2ccc(NC(=O)c3ccccc3F)c(OC)c2)ccc1NC(=O)c1ccccc1F 2757117 MITZUAAAUUXRPM-UHFFFAOYSA-N 488.490 6.154 0 50 JKAA COc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(SC)cc2)cc1 2859236 NUVUQTSPUFGOQH-DEOSSOPVSA-N 457.551 5.577 0 50 JKAA Cc1cc2c(nc3s/c(=C\c4ccc(-c5ccc(F)cc5)o4)c(=O)n32)c(Br)c1C 2940744 LSPXKDKYKYBQBO-ZDLGFXPLSA-N 469.335 5.235 0 50 JKAA CCO[C@]1(C)C(=O)c2ccc(Br)cc2N1Nc1cc(Br)ccc1C(=O)CC 2963986 CRAGLQRUUKZHSB-HXUWFJFHSA-N 496.199 5.587 0 50 JKAA Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1C 2979708 WUTBFEMVRQANJC-UHFFFAOYSA-N 452.004 6.360 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1Br 2991087 JLMQNHHLHFKTGH-UHFFFAOYSA-N 496.386 5.783 0 50 JKAA O=c1c2ccccc2nc(SCc2ccc(OC(F)(F)C(F)F)cc2)n1-c1ccccc1 2995104 GCVDUMGWARHQMJ-UHFFFAOYSA-N 460.452 5.915 0 50 JKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)CSc4ccc(Cl)cc4)ccc3o2)cc1 3000195 OHLXASCLKRCJDM-UHFFFAOYSA-N 468.003 6.062 0 50 JKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 3002872 USUKMYVVRFLZCY-UHFFFAOYSA-N 490.799 6.890 0 50 JKAA Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3sc(Cc4ccccc4)cc3C(N)=O)c2c1 6429612 OEOSTUMMGFNSAH-UHFFFAOYSA-N 492.604 5.917 0 50 JKAA CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1 8974524 QRYNQHZFVSXDMI-UHFFFAOYSA-N 459.552 5.167 0 50 JKAA CC[C@@H](NC(=O)CC[C@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1)c1nc2cc(C)ccc2[nH]1 12150435 GWTKZQYNYFEZNF-WVXBCFDCSA-N 498.627 5.272 0 50 JKAA CN(CCc1ccccc1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)cc1 12570805 CIVPDXIEMOXDMJ-VWLOTQADSA-N 477.048 5.946 0 50 JKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 12858822 BBHWSKMYFNLGNA-UHFFFAOYSA-N 474.767 6.037 0 50 JKAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)CC1 15746441 NROIMSRCNQHJLJ-UHFFFAOYSA-N 451.570 5.571 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl)c1ccccc1F 15777194 MPMTVIISFZHQNC-CQSZACIVSA-N 499.620 5.001 0 50 JKAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)CCc2ccccc2Cl)CC1 19742931 QNJLJSYFNDWHSV-NDEPHWFRSA-N 493.095 5.296 0 50 JKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 25582471 IVAVEEJWAYWDBL-AJTFRIOCSA-N 460.530 5.353 0 50 JKAA Clc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(Cl)cc3)n2)cc1 28064798 VBKGHNKMVWNWTR-FQEVSTJZSA-N 456.423 7.534 0 50 JKAA CC(C)C[C@H](C(=O)N[C@H](C)c1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 239415316 UDWRLQOCTHAZNN-OCWBUOMUSA-N 492.619 5.171 0 50 JKAA COc1cc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc2c1OCCO2 409415683 XEXWDLLSIGOUHN-IBGZPJMESA-N 458.489 5.083 0 50 JKAA CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1775954857 QFRQQTTTZHFWDA-DEOSSOPVSA-N 494.588 5.016 0 50 JKAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)CC1 1775971819 NSZLFBVAJUEACK-AQYVVDRMSA-N 453.586 5.246 0 50 JKAA CN(C(=O)C[C@@H]1CCC[C@@H]2CCCC[C@H]21)[C@@H]1CCCN(c2ncnc3c2SCCC3)CC1 1875337842 HCYKNNCLDJNARV-FNAHDJPLSA-N 456.700 5.329 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccc(NC(C)=O)cc1)N(Cc1ccccc1)C3=O 719052 VMLJNBPJOCPZBF-RUZDIDTESA-N 486.597 5.476 0 50 JKAA Clc1ccc(NC(Nc2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c(Cl)c1 1603103 PKJPNQLFCBCTLD-UHFFFAOYSA-N 453.411 7.521 0 50 JKAA CCCCC(=O)N1c2ccccc2[C@H](N(C(=O)Cc2ccc(F)cc2)c2ccccc2)C[C@H]1C 2054472 JQKDOCCHMQHUMO-JIPXPUAJSA-N 458.577 6.458 0 50 JKAA CCCCOCCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 2078618 OPHSHQMKHIYLLI-PAIGMYNKSA-N 495.575 5.057 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1sc2cc(F)ccc2c1Cl 2088159 GOPVZMCXTZKRHE-UHFFFAOYSA-N 459.951 6.851 0 50 JKAA Cc1ccc(SCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2-c2ccccc2)cc1 2507680 GNLBQFBVPSMUHD-UHFFFAOYSA-N 496.661 6.752 0 50 JKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cc(I)ccc1Cl 2595299 ZRMYZQYMDWUAQN-UHFFFAOYSA-N 490.753 6.474 0 50 JKAA CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccccc2Cl)ccc1O 2703983 MVTGRGWRMIQWEO-QHCPKHFHSA-N 461.901 5.296 0 50 JKAA CCCOP(=O)(OCCC)[C@H](Nc1ccc(Cl)cc1)c1ccc(Br)cc1 2810191 KXFDUMBJJSJXJK-IBGZPJMESA-N 460.736 7.260 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1Cl)Nc1ccc(Br)cc1-2 2882651 JEJPERUVYNABTE-OAHLLOKOSA-N 470.179 5.833 0 50 JKAA Fc1ccc(NC(=S)Nc2cccc3c(NC(=S)Nc4ccc(F)cc4)cccc23)cc1 2942461 FBBKILAUXAKUCC-UHFFFAOYSA-N 464.566 6.736 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)cc1 2951348 AQUDGLDQUQXTEA-UHFFFAOYSA-N 466.006 6.017 0 50 JKAA COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Br)cc2)cc1 3003043 QSZLKXMYJAOACU-UHFFFAOYSA-N 466.253 6.521 0 50 JKAA CCCCOc1ccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)cc1 8455460 OALGDAAICYCCFQ-VWLOTQADSA-N 489.469 5.501 0 50 JKAA CSc1cccc(NC(=O)CC[C@H]2CN(Cc3ccc4ccccc4c3)CC[C@H]2N(C)C)c1 12000999 RJPVSEAZDWWXAX-RPLLCQBOSA-N 461.675 5.733 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)[C@H]2CCOC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccccc1)C2 12278466 YRAFLEUSHVDTMV-WMZHIEFXSA-N 481.017 5.050 0 50 JKAA FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1 13827805 AEHJMNVBLRLZKK-UHFFFAOYSA-N 491.120 6.953 0 50 JKAA in-vitro CC1(C)CCC[C@H](N2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3Cc2ccccc2)C1 14740739 WFQRUULKXRRKPR-SANMLTNESA-N 488.676 5.282 0 50 JKAA Cc1ccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)cc1 14882495 LBARFDKWJVDSLG-RUZDIDTESA-N 462.663 5.286 0 50 JKAA O=C(Nc1nnc(C(c2ccccc2)c2ccccc2)s1)Nc1ccc(Cl)cc1Cl 16946758 BRIXEESDFPFHAV-UHFFFAOYSA-N 455.370 6.669 0 50 JKAA Sc1nnc(-c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)n1C[C@H]1CCCO1 18198409 AQMQWILWUXIAIY-CQSZACIVSA-N 457.386 5.935 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccccc3)=NN12 19893800 NFNSAINBUNLRDQ-OFNKIYASSA-N 457.744 6.399 0 50 JKAA O=C(NCc1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccccc1 22017198 SCAKTKHXJTZZEW-UHFFFAOYSA-N 450.321 6.296 0 50 JKAA O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 25575130 JDEPNQODODOTJB-UUYOSTAYSA-N 494.765 6.844 0 50 JKAA O=C(/C=C\c1ccccc1)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl 35132399 ZRODZJIJMWYAKH-BLIJAFNYSA-N 463.217 5.152 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1Cl 100450408 SDQQJNYUCIGCKY-UAPGQXJBSA-N 481.979 5.974 0 50 JKAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Br)c1 230007966 VPUQDMIIANHJIA-PWRODBHTSA-N 483.749 5.154 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]4(C)[C@]3(C)CC[C@H]2C1(C)C 257347075 RIXNFYQZWDGQAE-APLHJKOUSA-N 498.748 7.804 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 257358862 WVHHZBXERBMTER-IXAVGLOHSA-N 498.748 7.804 0 50 JKAA Cc1cc(C)n(-c2ccc(-c3nnc(-c4cc5cc(Oc6ccccc6)ccc5[nH]4)s3)cc2)n1 334163422 RMUDAHDQROZVPH-UHFFFAOYSA-N 463.566 6.948 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3cnn(-c4ccc(F)cc4)c3C)c3cnn(C(C)C)c3n2)cc1 1776004879 PNCNSOGCKXUMFU-UHFFFAOYSA-N 468.536 5.873 0 50 JKAA C[C@@H]1C[C@H](CC(=O)N[C@@H]2CN(c3nc4cccc(F)c4s3)[C@@H]3CCCC[C@@H]23)CC(C)(C)C1 1875336703 LIFLSONRAHEPCL-IYZCWLJXSA-N 457.659 6.152 0 50 JKAA O=C(N1C[C@@H](C(F)(F)F)[C@@H](C(F)(F)F)C1)[C@]1(Cc2ccccc2)CCc2ccccc2C1 1875343332 XOIMQJXLODQPFF-VWPQPMDRSA-N 455.442 5.604 0 50 JKAA CCOC(=O)[C@@H](c1ccc(Cl)cc1Cl)N(C(=O)c1cc(C)nc2onc(C(C)C)c12)C1CC1 1875346392 CGRFJMKJBJVVJU-OAQYLSRUSA-N 490.387 5.870 0 50 JKAA COc1ccc([C@@H](O)[C@H](C)NC(=O)Cc2sc(-c3cccs3)nc2-c2ccccc2)cc1 2325860861 XNZGVRKXFHNLDH-FYSMJZIKSA-N 464.612 5.328 0 50 JKAA CCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ccccc24)C3=O)cc1 1121010 KCVDGVPGQOPDLM-UHFFFAOYSA-N 479.488 5.174 0 50 JKAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1 1141869 JHRVETYYQIGKBB-UHFFFAOYSA-N 476.985 5.841 0 50 JKAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc2ccccc2c1 1179013 LTEPBRKYGHJGNW-UHFFFAOYSA-N 450.947 5.327 0 50 JKAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 1194064 QCNZFUBONMLARS-UHFFFAOYSA-N 488.584 5.250 0 50 JKAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)c1cc2ccccc2oc1=O 1777142 AWLYWWNFCOYMGU-UHFFFAOYSA-N 460.825 5.564 0 50 JKAA Cc1cc(C)c(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)c(C)c1 1895804 ZZWOQXZUOZMLMN-UHFFFAOYSA-N 450.054 6.140 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(Oc3ccc4ccccc4c3Cl)c(Cl)c2)cc1OC 2254631 MEJLCGVBHSKIGM-UHFFFAOYSA-N 482.363 7.137 0 50 JKAA O=C(O)C[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21 2385885 AMHLUOQJPWBMSQ-QGZVFWFLSA-N 469.459 5.630 0 50 JKAA COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(COc2ccc(Br)cc2)cc1 2753982 KDNWVZRRNXUUAM-UHFFFAOYSA-N 468.391 6.587 0 50 JKAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(Cl)cc2)cc1 2858035 BSQACMPYTSTWPG-UHFFFAOYSA-N 487.021 5.614 0 50 JKAA Cc1c(NC(=O)c2ccc(I)cc2)cccc1-c1nc2ccccc2s1 3002544 YBOHJSHYTGASSJ-UHFFFAOYSA-N 470.335 6.129 0 50 JKAA COc1cc2nc(NCCc3ccc(Cl)cc3)n3nc(-c4ccccc4)nc3c2cc1OC 8604968 WGKFCWUSTCTCSY-UHFFFAOYSA-N 459.937 5.270 0 50 JKAA CCOc1ccc(-n2c(-c3ccccc3)cn3c(-c4ccccc4)c(-c4ccccc4)nc23)cc1 9060405 KHWOWNHGAYMRNZ-UHFFFAOYSA-N 455.561 7.525 0 50 JKAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)CCc1ccccc1Cl 11786317 VSBQMFIQJFLQMZ-UHFFFAOYSA-N 487.987 5.734 0 50 JKAA Cc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)N[C@@H](C)c1cccs1 11966526 UOUWQWAFYPPOHT-SFHVURJKSA-N 494.592 5.134 0 50 JKAA COc1ccc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)cc1OC 12148920 FPFAXQHBYWTZNZ-RUZDIDTESA-N 493.575 5.286 0 50 JKAA O=C1C(Nc2cc(Cl)cc(Cl)c2)=C2CCCCC=C2N1c1cc(Cl)cc(Cl)c1 12428306 OGEXWVXKQHZEFP-UHFFFAOYSA-N 454.184 7.471 0 50 JKAA COc1ccccc1CNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 14185925 RAPZIOISKZWDGX-UHFFFAOYSA-N 486.593 5.021 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3cccs3)ccc2c1NC(=O)COc1ccccc1 14993987 GHPTVLGNPSYOPD-MRXNPFEDSA-N 495.626 5.355 0 50 JKAA CN(C[C@@H](O)c1ccccc1)C(=O)c1ccc(-c2ccccc2)nc1N(C)Cc1ccccc1 14995406 JNZSJQYBGAVRCY-HHHXNRCGSA-N 451.570 5.191 0 50 JKAA CCCC[S@](=O)C[C@@H](COc1ccc(C(C)(C)C)cc1)OC(=O)CSc1nc(C)cc(C)n1 16212646 SKDPBANOCSEJSY-DHYKOVJISA-N 492.707 5.023 0 50 JKAA Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1 103297733 QJJBNCHSWFGXML-KEKPKEOLSA-N 494.557 6.163 0 50 JKAA in-man CC(=O)N1N=C(c2c(C)nc3cc(Cl)ccc3c2-c2ccccc2)C[C@H]1c1ccccc1C 226783080 XMZFZELBZWJFRC-SANMLTNESA-N 453.973 6.870 0 50 JKAA CC(C)Oc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 245241997 VXPQTEPPZNRFAX-NOZRDPDXSA-N 463.375 6.479 0 50 JKAA CC(=O)O[C@H]1C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]34)[C@]2(C)CC[C@H]1OC(C)=O 257349444 OFAGQSDJVOSJMA-CKNNLSGTSA-N 486.737 7.501 0 50 JKAA CCCN1C(=O)c2ccccc2[C@H]1c1c(NS(=O)(=O)c2ccc(C)cc2)n(C)c2ccccc12 334163491 UYNAAEFGKYWULB-VWLOTQADSA-N 473.598 5.243 0 50 JKAA O=C(N[C@@H](C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1ccccc1)c1ccccc1 390832707 LBBATMALCODSET-CLJLJLNGSA-N 482.511 5.220 0 50 JKAA 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)(C)[C@@H]3[C@@H](O)C[C@]12C 1775953587 SHCBCKBYTHZQGZ-QQZNNCSMSA-N 476.742 5.471 0 50 JKAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCc2csc(C)n2)cc1 1857526443 HIPRDJLSLBYQRS-UHFFFAOYSA-N 488.565 5.455 0 50 JKAA Cc1cc(Oc2ccc(CNC(=O)c3oc4ccc(Br)cc4c3C)cc2)ccc1Cl 1857800511 BJVMHAPESCNSQD-UHFFFAOYSA-N 484.777 7.188 0 50 JKAA Cc1nc(C(C)(C)C)[nH]c(=N[C@@H]2CCC[C@H]3CN(C(=O)C(C)(C)C4CCCCC4)C[C@H]32)c1C 1875338077 NDOBBDABIIVDNA-MDNUFGMLSA-N 454.703 5.458 0 50 JKAA C[C@H](C(=O)Nc1cc(-c2cccc(Cl)c2)nn1-c1ccccc1)c1cn(C)c2ccccc12 2325842856 KUGGPKRSXWDWAH-SFHVURJKSA-N 454.961 6.427 0 50 JKAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccccc4SC)c(Cl)c3N2)cc1 675023 PPEIPNWONOEWKL-RDJZCZTQSA-N 496.942 6.180 0 50 JKAA Cc1ccc2c(C)c(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)oc2c1 1057204 CSHSGAWDLSMBDR-MRXNPFEDSA-N 452.576 5.151 0 50 JKAA CC(=O)c1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 1111666 CWGLAGYNEVKNST-UHFFFAOYSA-N 498.604 5.845 0 50 JKAA C[C@]12C(=O)N(c3ccc(C(=O)N4CCCCC4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1112032 OABSEMLLYJWZDC-YHZYDJQPSA-N 476.576 5.099 0 50 JKAA CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(Br)cc1 1122347 DLVXHJDAYIWGOS-UHFFFAOYSA-N 474.409 5.068 0 50 JKAA aggregator O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1)c1cccs1 1769088 FKBCBZZXFOGQEF-UHFFFAOYSA-N 450.821 6.413 0 50 JKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1 2052196 DWJJLGSYKLNDGA-UHFFFAOYSA-N 478.577 5.843 0 50 JKAA CCc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3 2263187 VJMXWNIYJBOHIF-UHFFFAOYSA-N 496.057 5.883 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)c3ccc(Br)cc3)cc12 2269891 AYZIRKWDBLEGTA-UHFFFAOYSA-N 465.299 6.258 0 50 JKAA biogenic O=C(CSc1nccc(-c2ccc3ccccc3c2)n1)Nc1ccc(OC(F)(F)F)cc1 2805435 RQUXYJCKQPJXGT-UHFFFAOYSA-N 455.461 5.926 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 2838306 ZWWVZFWUFUXFJD-UHFFFAOYSA-N 456.995 5.353 0 50 JKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccc(Br)c2)cc1 2870284 XVYDWFZKMTZLLY-UHFFFAOYSA-N 468.391 5.821 0 50 JKAA O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1 2880162 DFDDMXFFRVPGCW-UHFFFAOYSA-N 472.500 6.198 0 50 JKAA CC(=O)c1ccc(NC(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)cc1 2987193 VZXXHSPIOJPPEL-UHFFFAOYSA-N 458.827 5.523 0 50 JKAA CCCC[C@H](C(=O)Nc1ccccc1C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8396807 CDMLFWJMFJIZRD-ALKDMIANSA-N 478.592 5.385 0 50 JKAA O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8758974 JRZWVARGVVPMEQ-GOSISDBHSA-N 492.406 6.357 0 50 JKAA O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 8832487 QOLLJFFEACMJOD-UHFFFAOYSA-N 468.384 5.137 0 50 JKAA O=C(c1ccc(F)cc1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 11786793 NUIIRPDRSYSEEF-UHFFFAOYSA-N 458.508 5.824 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(F)c2)CC1 11910675 QHFNXOOFTQRHQO-XMMPIXPASA-N 454.586 5.622 0 50 JKAA O=C(NCCc1ccccc1F)c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1 11965086 AEMRWVAWNATLCN-UHFFFAOYSA-N 490.550 5.167 0 50 JKAA Cc1ccc2nc(C)cc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)NCC3(c4ccccc4)CCCC3)c2c1 12191649 AJIVTVPMAZDAKS-HHHXNRCGSA-N 495.667 5.722 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)c(OC)c1OC 12420157 CACBMNBJBXVPSR-NDEPHWFRSA-N 453.538 6.145 0 50 JKAA Cc1ccc(-c2noc(CSc3nnc4n(Cc5ccccc5)c5ccccc5n34)n2)cc1 12462055 HFCLPANSQREION-UHFFFAOYSA-N 452.543 5.383 0 50 JKAA COCCCN(Cc1cc2ccc(SC)cc2nc1-c1cccc(C)c1)C(=O)[C@H]1CCCO1 15003380 VEUDJOWYTKCXHG-RUZDIDTESA-N 464.631 5.476 0 50 JKAA Cc1cccc(Oc2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@H]4C3=O)cc2)c1C 18247321 GCSVLEUJESKFKL-QYVRTBTHSA-N 471.556 6.492 0 50 JKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccn(Cc4ccc(Br)cc4)n3)cc12 20616111 LNNSGFRPUHJRTK-UHFFFAOYSA-N 492.402 5.655 0 50 JKAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCCCOc1ccccc1Cl 23128360 SMTIZNLSGJVKHJ-PDGQHHTCSA-N 467.374 5.379 0 50 JKAA CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC 31291821 UQJDVLPHTXQTRP-UHFFFAOYSA-N 470.691 6.924 0 50 JKAA c1ccc2c(c1)C1C3=C4C5c6ccccc6C(c6ccccc65)[C@H]4[C@H]4CCCC[C@H]4[C@H]3C2c2ccccc21 101009965 RRBWENYMZIHSCD-DRXPHBEYSA-N 488.674 8.917 0 50 JKAA COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C(=O)c2ccc(Br)o2)c(OC)c1 170614135 VKYPATMZPZSUCH-GOSISDBHSA-N 473.298 5.190 0 50 JKAA CCCCN1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C1=O 238924034 QLJHOAUIKCEVSN-GUDVDZBRSA-N 453.753 5.293 0 50 JKAA COc1cc(C(=O)Oc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(OC)c1OC(F)F 1875303647 HBTDNMWTYXFFOF-UHFFFAOYSA-N 499.510 6.074 0 50 JKAA CCC[C@H](CC1CCCCC1)C(=O)N[C@@H]1CC[C@@H]2CN(c3nccc(OCC)n3)CC[C@H]2C1 1875337617 BGVSKKKPYQISDB-OLKYXYMISA-N 456.675 5.373 0 50 JKAA CC(C)(C)c1ccc(-c2nc(CS(C)(=O)=O)nn2Cc2cccc(Cl)c2)cc1Cl 1875348440 QOOGFPGBDGPCAY-UHFFFAOYSA-N 452.407 5.142 0 50 JKAA O=C(c1ccc(NC[C@@H]2CC3c4ccccc4C2c2ccccc23)nc1)N1CCc2ccccc21 1875352396 FOQXPPUUOVJEFF-KMLCEOCASA-N 457.577 5.994 0 50 JKAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 1003969 FMKGVZRNGFZVNS-LJQANCHMSA-N 452.576 5.043 0 50 JKAA COC(=O)Cc1c(C)c2c(OCC(=O)c3ccc(-c4ccccc4)cc3)cc(C)cc2oc1=O 1050234 HKKOHQYIUUXTIP-UHFFFAOYSA-N 456.494 5.054 0 50 JKAA Cc1cccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1 1104013 IAGIQTDJZFEGEO-UHFFFAOYSA-N 463.386 5.131 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 1173104 PEWCRCLMYMOFHS-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA O=C(Nc1ccccc1)Nc1ccc2c(c1)S(=O)(=O)c1cc(NC(=O)Nc3ccccc3)ccc1-2 1188710 MZHUDPIIZKCCID-UHFFFAOYSA-N 484.537 5.788 0 50 JKAA Cc1cc(OC(=O)c2ccccc2Br)cc(OC(=O)c2ccccc2Br)c1 1868232 MNWHYSZRELPDAW-UHFFFAOYSA-N 490.147 5.958 0 50 JKAA O=C(/C=C/c1ccc(Cl)cc1)NCc1ccc(CNC(=O)/C=C/c2ccc(Cl)cc2)cc1 2114770 WCMDXFSRJMKRMS-KAVGSWPWSA-N 465.380 5.653 0 50 JKAA CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 2186608 FSXFUZJQVMDJJE-UHFFFAOYSA-N 476.558 5.215 0 50 JKAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 2232252 GQOILJBFYXECIK-UHFFFAOYSA-N 473.888 5.562 0 50 JKAA O=C(N[C@@H](Cc1ccc(Br)s1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2243678 ABNLVFDGUSJGFG-IBGZPJMESA-N 472.360 5.045 0 50 JKAA in-vitro CC[C@H](c1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O 2874755 IZSPZQQPILVGQT-OAQYLSRUSA-N 477.442 5.152 0 50 JKAA CSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1Cl)Nc1ccc(Br)cc1-2 2882652 JEJPERUVYNABTE-HNNXBMFYSA-N 470.179 5.833 0 50 JKAA CCOC(=O)CCc1ccc(C(=O)CCCCC(=O)c2ccc(CCC(=O)OCC)cc2)cc1 4565949 FYYPPUTVYAFCCW-UHFFFAOYSA-N 466.574 5.304 0 50 JKAA COc1ccccc1CCc1nc2ccccc2n1C1CCN(C(=O)Cc2csc(C)n2)CC1 11789275 MSXIJVYLFZHMDE-UHFFFAOYSA-N 474.630 5.001 0 50 JKAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N[C@@H](C)CCCC(C)(C)O)c2n1Cc1ccccc1 11911614 LRAZEGDZLUWBAH-IBGZPJMESA-N 478.637 5.047 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 12374972 QCCRYBGHQQBKEP-FDLXOXMRSA-N 499.002 6.205 0 50 JKAA O=C(O)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc2c1Br 12428586 YGPZCCUEJOARHY-UHFFFAOYSA-N 455.017 5.183 0 50 JKAA COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2ccc(Br)cc2Cl)CC1 13324428 IZPBMKIOJBKXFZ-UHFFFAOYSA-N 473.198 5.114 0 50 JKAA O=C(Nc1cnn(-c2ccc(C(=O)N[C@H](c3ccncc3)c3ccc(Cl)cc3)cc2)c1)c1ccoc1 14880997 FRZNYXLZUOTVGA-VWLOTQADSA-N 497.942 5.285 0 50 JKAA O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 15276565 OFMRCMZEVATFDR-PBHICJAKSA-N 480.968 5.167 0 50 JKAA CCCC[C@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18046570 OUVUBAWOFKHBRC-YPDFRVAJSA-N 499.010 5.730 0 50 JKAA Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 22034135 NAUWTFJOPJWYOT-UHFFFAOYSA-N 450.573 5.321 0 50 JKAA biogenic,investigational CCCC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O 25693392 ZWHPPPRROACAFE-UHFFFAOYSA-N 466.750 9.220 0 50 JKAA 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)CC[C@@]2(C)[C@H](O)[C@@H]1O 43422559 CDDWAYFUFNQLRZ-KJVHGCRFSA-N 474.726 5.083 0 50 JKAA in-vitro c1ccc(-c2ccc(Nc3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc2)cc1 82048516 OUFRXOVXYNVKCL-UHFFFAOYSA-N 485.630 9.460 0 50 JKAA O=C(CSc1nnc(-c2ccc[nH]2)o1)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 229570911 ANUFZCCMSQEDKS-TWZQTCDVSA-N 495.608 5.980 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@H]2[C@@H](C)CCCC(C)C)C1(C)C 253597593 KIHVUPUMCAPAPA-SXGVDFTRSA-N 454.739 8.516 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=O)c4cc(-c5ccc(OC(C)C)c(C)c5)on4)cc3)sc2c1 1857799746 YLWCSSWKPMGRIK-UHFFFAOYSA-N 483.593 7.275 0 50 JKAA O[C@H](COc1ccc(F)cc1)COc1ccc(Sc2ccnc3cc(Cl)ccc23)cc1 1875309644 HEZLFDBUQKHDFE-GOSISDBHSA-N 455.938 5.997 0 50 JKAA COc1ccc2c(c1)[C@@H](C(=O)O)CCN2C(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 1875351139 MBMBITOTPLHITH-LIRRHRJNSA-N 462.933 5.692 0 50 JKAA Cc1onc(-c2cccc(Cl)c2Cl)c1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O 2325852681 OGLFQVGQJURKOJ-UHFFFAOYSA-N 463.365 5.523 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 940027 NZAGPGOEQIXFRW-UHFFFAOYSA-N 472.191 5.821 0 50 JKAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@@H](C)Oc3ccccc3)cc2)cc1 2057721 DEBPPQSLXISALE-DHIUTWEWSA-N 494.591 6.089 0 50 JKAA CCC(=O)Oc1ccc(-c2cc(-c3ccc(OC(=O)CC)cc3)nc(-c3ccccc3)n2)cc1 2154320 OAYCMPUYYBYIDL-UHFFFAOYSA-N 452.510 6.108 0 50 JKAA COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1cccc(F)c1 2164845 GMGTVQINPZBXTN-UUYOSTAYSA-N 469.921 6.308 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2-c2ccc(Cl)cc2)cc1 2226768 MPYJFOJMVXIPJE-UHFFFAOYSA-N 483.424 6.589 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1OC 2257595 PSIBAQWJGQTALV-DQEYMECFSA-N 490.922 5.301 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)c1C 2354114 MZJZZZLPGFVION-UHFFFAOYSA-N 470.642 6.579 0 50 JKAA COc1nnc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccccc3Cl)c2)c2ccccc12 2431222 HSPVPGLPNVPELQ-UHFFFAOYSA-N 472.976 6.201 0 50 JKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(-c2cccc(Br)c2)nc2ccccc12 2737800 ORGYJTJBIKTIAS-UHFFFAOYSA-N 495.376 7.709 0 50 JKAA CC[C@@H](OC(=O)c1cc(C)nc2ccccc12)C(=O)N1c2ccccc2Sc2ccccc21 2751102 BPSLGQCQOFQBTN-HSZRJFAPSA-N 454.551 6.308 0 50 JKAA CCOc1ccc2nc(S[C@H]3CC(=O)N(c4ccc(N5CCCCC5)cc4)C3=O)sc2c1 2816221 FCCIPMBAENAPIS-NRFANRHFSA-N 467.616 5.110 0 50 JKAA O=C(CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)Nc1ccc(Cl)cc1 2839760 SYZYGFLTBDNJQE-UHFFFAOYSA-N 499.821 6.081 0 50 JKAA COc1ccc(N2C(=O)c3cccc(NC(=O)c4cc(-c5ccccc5)nc5ccccc45)c3C2=O)cc1 2904662 SATLLFQORKVJOS-UHFFFAOYSA-N 499.526 5.963 0 50 JKAA CCOc1cccc(OCCCn2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)c1 2953264 RNOLPTUEXLMDQG-UHFFFAOYSA-N 479.374 5.694 0 50 JKAA Cc1ccc(SCCNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 2985374 OSWVWZSUGPFOSY-UHFFFAOYSA-N 482.671 5.100 0 50 JKAA CO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(=C\C(=O)O)CC(=O)O)/C(C)=C\C=C(/C)C(=O)O 4994997 SHCXABJSXUACKU-WUTQZGRKSA-N 486.605 5.886 0 50 JKAA biogenic,in-vitro COc1cccc(-c2nc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)c(-c3ccccc3)[nH]2)c1OC 6283025 UOLIGEUJMCBXJH-UHFFFAOYSA-N 494.572 6.241 0 50 JKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(C)cc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1 8426762 SYTRKLHLMAFOPT-DHLKQENFSA-N 477.358 5.519 0 50 JKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 9066425 SGHXTAOJUFVMPN-IFMALSPDSA-N 464.179 7.543 0 50 JKAA O=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3cc4ccccc4oc3=O)cs2)n1 9434158 YIDSYDZVGVUUSQ-UHFFFAOYSA-N 470.531 5.737 0 50 JKAA CN(C)c1cccc(C(=O)N2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)c1 12151407 MBTIKNXWDQQFHN-UHFFFAOYSA-N 486.547 5.114 0 50 JKAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(OC(F)(F)Cl)cc3)nc21 12411493 FMVJPZAYUSIOAE-UHFFFAOYSA-N 477.924 5.288 0 50 JKAA CN(CCc1ccccc1)C(=O)c1nc2sccn2c1CN1CC[C@@H](C2CCCCC2)C1 12445787 KWZZJLGEICEQHC-JOCHJYFZSA-N 450.652 5.113 0 50 JKAA O=C(Nc1ccc(Br)cn1)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641645 XUQJTVVGUBQFLI-UHFFFAOYSA-N 477.343 6.028 0 50 JKAA CSc1cccc(NC(=O)c2cc(NCc3ccc(F)cc3)cc(S(=O)(=O)N3CCCC3)c2)c1 14538490 SDBQUAJBKCUCNV-UHFFFAOYSA-N 499.633 5.197 0 50 JKAA Cc1cccc(CCCn2ccc(-c3sc(NCc4ccc5c(c4)OCCO5)nc3C)n2)n1 14995892 PVYOALNXFNKBPD-UHFFFAOYSA-N 461.591 5.035 0 50 JKAA CSc1ccc2cc(CN[C@H](C)c3nccs3)c(OCc3ccccc3Cl)nc2c1 15071872 WVYOINRNWCVBJK-OAHLLOKOSA-N 456.036 6.496 0 50 JKAA COc1ccc([C@@H]2c3[nH]c4ccc(OC)cc4c3CCN2C(=O)Nc2cccc(Cl)c2)cc1 15725295 ODKLUFNTFLITAM-RUZDIDTESA-N 461.949 6.018 0 50 JKAA Cc1cccc(C(=O)N[C@@H](Nc2cc(C(F)(F)F)ccc2Cl)C(Cl)(Cl)Cl)c1 16790937 PRADLEUJZXVQQG-OAHLLOKOSA-N 460.110 6.205 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)n2ccc(Cc3ccccc3)cc12 19800649 NPDMVFOAUYAVOS-UHFFFAOYSA-N 452.337 6.245 0 50 JKAA CC(C)(C)c1ccc(-c2nc3s/c(=C/c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc1 19878992 NHTHVIORKUYIRR-JJIBRWJFSA-N 467.594 5.242 0 50 JKAA Cc1ccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)cc2)cc1 22258286 NIXNCMQFBZUKPV-IWIPYMOSSA-N 472.566 5.557 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@@H](C)c3cccs3)ccc2c1NC(=O)c1cccc(C)c1C 55343290 FKFRLWIEGDQCMF-KRWDZBQOSA-N 493.654 6.207 0 50 JKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)C1 101193094 VZDTXPBSLUUCHJ-DFIRMOIBSA-N 452.546 5.646 0 50 JKAA CC(=O)CC[C@H]1[C@@H]([C@@H]2C(=O)CC[C@@]2(C)[C@@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)C1(C)C 230102752 KGPNGYABEKLGJP-NQYAQTCXSA-N 486.605 5.185 0 50 JKAA biogenic Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4c(F)cccc4Cl)[C@H]3C2=O)c(C)c1 245311636 PINIHTSUYLLQKH-DNVJHFABSA-N 450.897 5.147 0 50 JKAA Cc1ccc(C(C)(C)C(=O)NC[C@@H](NC(=O)c2cccnc2)c2ccc3ccccc3c2)cc1 1875360191 AVUMFRRIQPAUCB-AREMUKBSSA-N 451.570 5.108 0 50 JKAA COc1ccc(C(=O)Nc2ccc(Cn3cccn3)cc2)cc1COc1ccc(Br)cc1 651492 YYBMURYBKJWHDH-UHFFFAOYSA-N 492.373 5.534 0 50 JKAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 676852 ZVLFGWSQTJNEJY-HXUWFJFHSA-N 466.603 5.038 0 50 JKAA CCOc1ccccc1Oc1coc2cc(OCC(=O)Nc3cccc(C(F)(F)F)c3)ccc2c1=O 937792 JIAAYQIWQOKPBY-UHFFFAOYSA-N 499.441 6.020 0 50 JKAA C[C@@H]1CN(C(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@@H](C(C)(C)C)C3)C[C@@H](C)O1 1017514 PZUWGYBAVJYEQB-BZUAXINKSA-N 460.665 5.462 0 50 JKAA CCOc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)Nc2ccccc2OC)cc1 1112733 KHZWGPRLZVWMFH-UHFFFAOYSA-N 488.613 5.191 0 50 JKAA COc1cc(OC)c(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 1174393 IJYQHWWBPXUMAJ-IUXPMGMMSA-N 468.756 5.356 0 50 JKAA O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)N1CCN(c2ccccc2)CC1 2736582 YZRGFGGCMPWFJS-UHFFFAOYSA-N 462.380 6.171 0 50 JKAA CCCCC(=O)Nc1ccc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1OC 2819167 PBMPBJJNRUSRKD-UHFFFAOYSA-N 461.345 6.643 0 50 JKAA O=C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 2841967 FYJCXDUCZGHWIH-UHFFFAOYSA-N 459.173 5.998 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccc(Br)cc2Cl)sc2c1CCCC2 2882539 DOXFKYBLXKRLFC-UHFFFAOYSA-N 472.788 5.237 0 50 JKAA COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)[C@H](C)Oc1ccccc1 2907265 XIKVIRNHCDDVCF-AWEZNQCLSA-N 487.339 5.438 0 50 JKAA COC(=O)c1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)cc1 4787295 NNMCKJSIVILJBL-RUZDIDTESA-N 466.541 5.367 0 50 JKAA COc1ccc(NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)c3c2N)cc1 8433406 QWNDLQJMBBARSY-UHFFFAOYSA-N 477.895 6.479 0 50 JKAA Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@H](C(=O)NCc2ccc(Cl)cc2)C1 8597734 MXHDFRPGNGNUON-IBGZPJMESA-N 458.389 5.485 0 50 JKAA Nc1c(C(=O)NCc2ccc3c(c2)OCO3)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 9380020 WSKACLOBTYULDI-UHFFFAOYSA-N 479.561 5.871 0 50 JKAA Cc1nc2ccc(N3C(=O)c4cccc(N5CCN(C[C@@H](C)c6ccccc6)CC5)c4C3=O)cc2s1 11974004 KUOPFDDAOIWZOP-LJQANCHMSA-N 496.636 5.331 0 50 JKAA COc1cc(-c2ncc(C(F)(F)F)cc2Cl)cc2c1OCCN([C@@H](C)CCn1cccn1)C2 12022072 OESMLAYJIKOZOF-HNNXBMFYSA-N 480.918 5.299 0 50 JKAA COc1ccc(-c2nc3cc(Cl)ccc3cc2CN(C[C@H]2CCCO2)C(=O)c2cncs2)cc1 12037610 BJBRBMGRZFSSRR-JOCHJYFZSA-N 494.016 5.842 0 50 JKAA C[C@H](c1cccs1)N1C(=O)c2cccc(N3CCC(C(=O)N(C)C4CCCCC4)CC3)c2C1=O 12247771 ATLWMIZKYSQPLJ-GOSISDBHSA-N 479.646 5.113 0 50 JKAA COC(=O)c1c(NC(=O)C2CC2)c2cc(NC3CCCCCC3)cnc2n1Cc1ccccc1 14533826 LSIXDJAYPMHGDF-UHFFFAOYSA-N 460.578 5.354 0 50 JKAA COCCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(OC)c1)C(=O)c1sccc1C 14984511 OYJPNIKHHFFPEP-UHFFFAOYSA-N 495.044 6.613 0 50 JKAA COc1ccc(C[C@@]2(CCC(=O)N[C@H]3CCCc4ccccc43)CCC(=O)N2)c2ccccc12 14991506 FZERBDLGLNTWAO-ABYGYWHVSA-N 456.586 5.014 0 50 JKAA COc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)[C@@H](c2ccccc2)C2CCCC2)C1 15003937 UBVQXLWIGWZQAM-GEBXHLAXSA-N 474.645 5.051 0 50 JKAA Fc1ccc(CSc2nnc(C3CCN(Cc4ccccc4F)CC3)n2C[C@@H]2CCCO2)cc1 15067258 MNTSCVQFCWJPIV-QHCPKHFHSA-N 484.616 5.407 0 50 JKAA Brc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1cccc3ccccc13)O2 15932241 FMLRRJSAIUKZKQ-RSXGOPAZSA-N 455.355 6.845 0 50 JKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cc(Br)ccc1Cl 55531411 PKWKTTNNRKAIDD-UHFFFAOYSA-N 484.825 5.677 0 50 JKAA Cc1cc(=O)c(C2=Nc3ccccc3S[C@@H](c3cc(Br)ccc3O)C2)c(O)o1 198979402 YDKIUKBWIGLLIQ-LJQANCHMSA-N 458.333 5.480 0 50 JKAA Cc1cccc(C2=Nc3cc(Cl)ccc3C(c3cccc(C)c3)=Nc3cc(Cl)ccc32)c1 225634876 SAKISEWKVBGXRE-UHFFFAOYSA-N 455.388 8.262 0 50 JKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)c5ccc(Br)o5)CC[C@@]43C)[C@@H]1CCC2=O 257347975 AEFCGVLOWYXNQU-DZCNJWKKSA-N 463.412 6.179 0 50 JKAA Cc1nc2ccccc2n1CCC(=O)N1CCC(c2nc(C(F)(F)F)ncc2-c2ccccc2)CC1 299776311 JPPAHKBSQNHRFP-UHFFFAOYSA-N 493.533 5.617 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)COc2ccc(Cl)cc2Cl)cc1 1775964730 ABAFGFGDRXSJSH-UHFFFAOYSA-N 482.367 5.550 0 50 JKAA O=C(Nc1nnc(-c2cccc(C(F)(F)F)c2)s1)c1cc(Cl)cc(Br)c1 1875303434 XEWMMPLREVDUQL-UHFFFAOYSA-N 462.678 5.892 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(O[C@H](C)C(=O)OCC)cc12 623801 VJSRAJQXWMIMKL-CYBMUJFWSA-N 461.308 5.369 0 50 JKAA biogenic O=C(NC1CCCCC1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2 647030 YKFRSWORQXXUAZ-RDJZCZTQSA-N 461.315 5.913 0 50 JKAA COC(=O)c1sc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c(C(=O)OC)c1C 953001 ZTDLIAFKIVAOFJ-IBGZPJMESA-N 455.557 5.102 0 50 JKAA CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Cl)c2)nc1C 1115264 WUIMVUFUTZHNSI-GOSISDBHSA-N 450.903 5.164 0 50 JKAA O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1cccs1)Nc1ccc(F)cc1 1442556 HQAKAXNXZWBLQZ-FQEVSTJZSA-N 488.009 5.114 0 50 JKAA Cc1ccc(C(=O)[C@@H](OC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 1858931 YBUOLQCPLOZKMM-PMERELPUSA-N 477.560 5.411 0 50 JKAA CCCC(=O)c1c(N[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)sc(C(C)=O)c1C 2546471 OQSIPOHIDZDVGY-HNNXBMFYSA-N 455.835 5.512 0 50 JKAA COc1ccc(-c2cc3ccc(OCc4ccccc4Br)cc3oc2=O)cc1OC 2586415 VTBBRNQDSKLUJV-UHFFFAOYSA-N 467.315 5.819 0 50 JKAA O=C(Nc1ccc(Cl)cc1Cl)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2736612 IEQZPDURMPVVSZ-UHFFFAOYSA-N 472.169 7.223 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C 2863892 WZMJHSYEJVJOJB-UHFFFAOYSA-N 495.604 6.709 0 50 JKAA CCOc1cc(C(=O)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)cc(OCC)c1OCC 2974341 UVBJVIXKXRKRDP-UHFFFAOYSA-N 488.584 6.868 0 50 JKAA Oc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc1Cl 2978125 BHBCMGAIZGNMPU-OAQYLSRUSA-N 466.925 5.832 0 50 JKAA O=C(CCNC(=O)OCc1ccccc1)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 3000298 AZTMGUOVVYKDJC-UHFFFAOYSA-N 477.900 5.335 0 50 JKAA O=C(Nc1ccccc1-c1ccccc1)c1cccc(C(=O)Nc2ccccc2-c2ccccc2)c1 3143009 FJODYVYRCGVOEY-UHFFFAOYSA-N 468.556 7.525 0 50 JKAA Cc1c(C(c2cccc(Cl)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4010326 OAMPOGNBPDBHHS-UHFFFAOYSA-N 499.014 5.116 0 50 JKAA O=C(Nc1nnc(-c2ccccc2SCc2ccc(Cl)cc2)s1)Nc1ccccc1F 9137972 AGJGHNRFJVDUFG-UHFFFAOYSA-N 470.982 6.934 0 50 JKAA Cn1c(SCc2ccccc2F)nnc1[C@H](Cc1ccccc1)NC(=O)/C=C/c1cccs1 12130141 JYQHZPCAHIIUIP-TWLJRWAQSA-N 478.618 5.421 0 50 JKAA CC(C)(C)C1CCC(OC(=O)[C@H]2CC=CC[C@@H]2C(=O)OCC(Cl)=C(Cl)Cl)CC1 12381374 CFYPOLFDUUOKNT-CKUJCDMFSA-N 451.818 6.146 0 50 JKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 20616913 NMXLREZACJJBCE-UHFFFAOYSA-N 464.953 5.638 0 50 JKAA COc1ccc([C@@H](CC(=O)NCC2(c3ccc(OC)c(OC)c3)CCCC2)c2ccccc2)cc1 22079195 YRDVMEPKKGSQDQ-SANMLTNESA-N 473.613 5.863 0 50 JKAA OC1=C[C@]2(CCC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc4ccccc4c3)=NN12 100671103 HGBYSQGUFMWMCE-ZCYQVOJMSA-N 461.359 6.468 0 50 JKAA O=C(c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCCC[C@H]1c1cccnc1 245226334 QUPRROQJISWPRR-LNLFQRSKSA-N 461.513 5.367 0 50 JKAA CC(=O)OC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]23C)O1 252441382 SYAZYBRDBNTORM-AUXJPQKFSA-N 498.704 6.759 0 50 JKAA CC(=O)O[C@@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]2(C)[C@H]4CC[C@H]3C1(C)C 257357742 PQNTWKDHNSWVPU-PSGSVJHXSA-N 468.766 8.740 0 50 JKAA CSCC[C@H](C(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)n1cccc1 263588589 WARHOGHBFRQFLX-JWQCQUIFSA-N 468.066 5.370 0 50 JKAA O=C1C[C@H](c2cccc(Oc3ncccn3)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415628 UNTCRSIQYOTLHD-JOCHJYFZSA-N 464.500 5.885 0 50 JKAA CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](CC(=O)O)c1ccc(Cl)cc1 685945143 XXPPBCOEWLOTHM-XMMPIXPASA-N 463.961 6.216 0 50 JKAA O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCCN1C(=O)C[C@H](Cc1ccccc1)c1ccccc1 1875347421 UBYHGHLPWBLCQW-BKMJKUGQSA-N 495.450 6.730 0 50 JKAA CC(=O)OC[C@@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 2080796766 SYAZYBRDBNTORM-YWONCNMBSA-N 498.704 6.759 0 50 JKAA S=C(Nc1ccccc1)Nc1ccc(-c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 948003 RWAQMYIRABIAPI-UHFFFAOYSA-N 454.624 6.971 0 50 JKAA Cc1sc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2C)nc1-c1ccccc1 1142481 LNKYYXLZFPCNKF-UHFFFAOYSA-N 493.658 5.680 0 50 JKAA COc1ccc(N[C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)cc1 1170914 TXRVOYKVTNQEMX-LOSJGSFVSA-N 464.974 5.688 0 50 JKAA Cc1c(NC(=O)COc2ccc(Br)cc2)cccc1-c1nc2cc(Cl)ccc2o1 2056967 GOSPSWKLECDRSD-UHFFFAOYSA-N 471.738 6.237 0 50 JKAA COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)CCCC3)nc2ccccc2c1=O 2170707 WATVCPBKYIHWKF-UHFFFAOYSA-N 456.567 5.248 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3C)n2-c2ccccc2)c1 2507705 OACGPQZCMXGZAD-UHFFFAOYSA-N 478.021 5.880 0 50 JKAA COc1cc(/C=C2/N=C(c3ccccc3C)OC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 2822403 ZVCBXIUQZFYQQS-FYJGNVAPSA-N 497.956 5.078 0 50 JKAA CO[C@H](C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl)c1ccccc1 2909116 RACSZZNAYXCUQD-NRFANRHFSA-N 458.739 5.660 0 50 JKAA COc1cc(Cl)c(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 8742380 DDZFTHWXCZMESC-UHFFFAOYSA-N 479.989 5.395 0 50 JKAA O=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 8935190 KCIZFPYLVMEMSZ-QFIPXVFZSA-N 451.320 5.129 0 50 JKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cccc4ncccc34)CC2)c1 11815580 FKRNIRTWJYYZHV-UHFFFAOYSA-N 451.570 5.761 0 50 JKAA Cc1cc(C)n(CCC(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)n1 12191319 IFVRYEOPSVLSMH-UHFFFAOYSA-N 486.591 5.275 0 50 JKAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCc1cccc(OC(F)(F)F)c1 12213448 GUWRPYVZNHWYDI-RUZDIDTESA-N 470.491 5.026 0 50 JKAA O=C(CC1CCCC1)Nc1cccc(N2CCC(N[C@@H](CCn3ccnc3)c3ccccc3)CC2)c1 12246232 NIVHPRIXOIDZBZ-LJAQVGFWSA-N 485.676 5.792 0 50 JKAA O=C(c1ccc(N2CCC(NCCC(c3ccccc3)c3ccccc3)CC2)cc1)N1CCC[C@@H](O)C1 14986760 BEDUTCGSOGOKGU-SSEXGKCCSA-N 497.683 5.064 0 50 JKAA COc1cc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)ccc1F 14998914 PMYMQHCOAOFQKB-RUZDIDTESA-N 484.612 5.630 0 50 JKAA COc1cc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccccc4)c3n2)ccc1OC(F)F 20604608 NHUCBFPFUNATOC-UHFFFAOYSA-N 463.406 6.084 0 50 JKAA Clc1cccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)c1 25577318 KOXJHZCPLWEQEX-RSXGOPAZSA-N 479.794 8.042 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(Br)c2)cc1 25783254 BOVSVCUIZZRMRD-ZJSXRUAMSA-N 499.792 6.362 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@H]4[C@@H](C[C@H]32)O[C@@]2(CC[C@@H](C)CO2)[C@@H]4C)C1 253617646 CVKZWRTYHCDWTE-DTRRESHFSA-N 472.666 5.544 0 50 JKAA in-vitro C[C@H](CCC(=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](OC(=O)c3ccccc3)[C@@]12C 257347122 UUJIBKBLRCGCFZ-KOZHVSGSSA-N 496.688 6.343 0 50 JKAA Cc1noc(-c2ccc(C)c(NC(=O)N3CCC[C@H]3c3ncc(-c4ccccc4Cl)[nH]3)c2)n1 2325853256 JUEWSBKQJNAHBS-NRFANRHFSA-N 462.941 5.766 0 50 JKAA COCc1cc(C)nc2sc(C(=O)N(c3ccccc3)c3ccccc3)c(NC(=O)c3ccco3)c12 974260 PMJCJRWMFRSXIP-UHFFFAOYSA-N 497.576 6.575 0 50 JKAA COc1cc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)ccc1-c1cc2ccccc2oc1=O 1067049 IWWQZZIRFGZUAX-UHFFFAOYSA-N 473.378 5.286 0 50 JKAA COc1ccccc1NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1Cl 1228530 ILZUPMPJERQBMI-ZHZULCJRSA-N 485.765 5.521 0 50 JKAA CCSc1nnc2c(n1)O[C@@H](c1c(F)cccc1Cl)Nc1ccc(Br)cc1-2 2087019 ZCOQUHCQMVXCBA-INIZCTEOSA-N 467.751 5.709 0 50 JKAA CCCCc1nc(SCC(=O)Nc2cccc(C)c2)c2c3c(sc2n1)COC(C)(C)C3 2300840 QEYIPNCOPXETKV-UHFFFAOYSA-N 455.649 5.924 0 50 JKAA O=C(N[C@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 2688110 BFGYECYSXFPXHG-CQSZACIVSA-N 457.966 5.608 0 50 JKAA COC(=O)c1c(NC(=O)c2ccc(Br)s2)sc(C)c1-c1cc(C)ccc1C 2758592 BVBWRDJTKUAWCF-UHFFFAOYSA-N 464.406 6.203 0 50 JKAA CCOc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 2824788 WHNOJKSXQAQTQJ-KGENOOAVSA-N 497.956 5.159 0 50 JKAA CN(c1ccccc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(=O)(=O)c1ccccc1 2857025 KEYFISNHCGOKBQ-UHFFFAOYSA-N 492.984 6.210 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl)c1ccco1 2905318 RVCULPGPQOPAPR-LBPRGKRZSA-N 495.137 5.365 0 50 JKAA Cc1c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cccc1-c1nc2ccccc2o1 2960694 CDEJULXCQXBHDR-UHFFFAOYSA-N 461.732 6.781 0 50 JKAA O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccccc1Cl 3003300 BZOWULZTMVMQNS-UHFFFAOYSA-N 455.370 5.972 0 50 JKAA CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)cc1 8773181 FEORDMKAJWGLGF-OAQYLSRUSA-N 470.642 6.162 0 50 JKAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C(=S)N1c1cccc2ccccc12 9972564 RJIZRAYJWIAGAZ-XNMGPUDCSA-N 477.564 6.108 0 50 JKAA Cc1oc2cc(OCc3cccc(Oc4ccccc4)c3)ccc2c(=O)c1Oc1ccccc1 11865504 AJCXQUQXVPHSMG-UHFFFAOYSA-N 450.490 7.265 0 50 JKAA COC(=O)c1ccc(COc2cc3oc(=O)cc(-c4ccc(OC)cc4)c3cc2Cl)cc1 11865519 BJJTXYJEUPFVOZ-UHFFFAOYSA-N 450.874 5.488 0 50 JKAA biogenic CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)Cc1c(C)noc1C)C2 11909716 DSMGGAHSMUTSQX-UHFFFAOYSA-N 462.571 5.536 0 50 JKAA COc1cccc(OC)c1CN1CCC([C@H](Cc2ccccc2Cl)N(C)C(=O)c2ccco2)CC1 12041787 AFGFUCPXPWSBFV-DEOSSOPVSA-N 497.035 5.546 0 50 JKAA Cc1ccc([C@@H]2Cc3c(C(=O)N[C@H]4CCOC4)c(=O)cc(C)n3-c3ccc(Cl)cc3S2)s1 12331120 AIZVUMHWRSQZJK-AOMKIAJQSA-N 487.046 5.077 0 50 JKAA CC(C)Cn1c(CNC(=O)[C@H](c2ccccc2)C2CCCC2)nnc1SCc1ccncc1 12453698 HLMHMASXJHNZFW-XMMPIXPASA-N 463.651 5.212 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 13616456 ASDDNFDAHXBYPB-RDPSFJRHSA-N 455.341 6.253 0 50 JKAA COc1ccc2[nH]cc(CCNC(=O)c3cnn4c(C(F)F)cc(-c5ccc(C)cc5)nc34)c2c1 13961315 FAXAGEWVLLJEFA-UHFFFAOYSA-N 475.499 5.105 0 50 JKAA O=C(c1ccc(F)cc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 14975066 UQIHRDNXMNAUFS-VWLOTQADSA-N 451.513 5.408 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3c(C)[nH]c4ccccc34)CC2)c1 14996396 ZLMAVENCIFUSEA-UHFFFAOYSA-N 489.623 6.384 0 50 JKAA NC(=O)c1ccsc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccc(Cl)cc12 16392528 AYLYGZLDPLFIFD-UHFFFAOYSA-N 486.778 5.730 0 50 JKAA CCn1ncc(Cn2cc(NC(=O)c3cc4c(C(F)(F)F)nn(-c5ccccc5)c4s3)cn2)c1C 20617280 MYHBKZSVEUXSHC-UHFFFAOYSA-N 499.522 5.128 0 50 JKAA CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC 137839955 RWOJXXMELXBCQV-OYUWMTPXSA-N 486.568 5.234 0 50 JKAA Cc1ccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 245289870 FUOKBFBNJPJIIM-UMFSSWHCSA-N 478.017 5.756 0 50 JKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3c(sc4ncn(Cc5ccccc5)c(=O)c34)C[C@H]12 247976937 WIFRLFNPVPKUEU-KJMNMTOCSA-N 482.649 6.085 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H]([C@@H](C)OC(C)=O)[C@@]4(C)CC(=O)[C@@]32Br)C1 257349099 LLIVSJLEUZJHPB-FYRXVXNGSA-N 497.470 5.225 0 50 JKAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)cc3CO2)cc1 263619477 YVPCUZUCMHFQMV-FQEVSTJZSA-N 472.423 5.169 0 50 JKAA O=C(/C=C/c1cccc(F)c1)N(Cc1ccc(OCc2ccc3c(c2)OCO3)cc1)C[C@@H]1CCCO1 299786544 NEGIWZRDRWDCNP-CNXGWSFGSA-N 489.543 5.354 0 50 JKAA C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 1772492132 ZSDQQAARIIJNOV-VQZZRQRCSA-N 494.763 9.084 0 50 JKAA COc1ccc2c(c1)[C@@H](C(=O)O)CCN2C(=O)[C@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 1875351138 MBMBITOTPLHITH-KUHUBIRLSA-N 462.933 5.692 0 50 JKAA CC1(C)C[C@@]1(NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325862559 ZBIBEJTYDAQJGP-SSEXGKCCSA-N 473.580 5.597 0 50 JKAA COc1ccc(OC)c([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)c1 632250 ZJJNHZGAFXYTGY-DQEYMECFSA-N 472.932 5.161 0 50 JKAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 658959 METXZKLRNFJEEU-UHFFFAOYSA-N 456.995 5.999 0 50 JKAA Cc1c(C(=O)N(C)C)sc(NC(=O)c2sc3ccccc3c2Cl)c1C(=O)OC(C)C 679953 GRCCECYBUINTJU-UHFFFAOYSA-N 464.996 5.444 0 50 JKAA O=C(Nc1cccc(O)c1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 726451 RORSRTBXSGEHFJ-UHFFFAOYSA-N 477.240 5.136 0 50 JKAA COc1ccc(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)cc1 826534 HEFIANIBHKKAKA-UHFFFAOYSA-N 460.843 5.007 0 50 JKAA CCC(=O)N(CC[C@H](c1ccccc1OC)[C@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 856795 MAWILFLLCURRME-UPVQGACJSA-N 453.623 5.822 0 50 JKAA biogenic CCOc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)n2)cc1 948249 IJWDMWFLAYYVSQ-UHFFFAOYSA-N 493.379 5.249 0 50 JKAA COc1ccccc1N1C(=O)C[C@H](Sc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)C1=O 986023 SKXFOHIFTQRVNS-NRFANRHFSA-N 475.957 5.383 0 50 JKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1Cl 1075738 WYXGFXYHBPSISG-UHFFFAOYSA-N 469.777 6.008 0 50 JKAA COc1cccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4cccc(OC)c4)cc3)cc2)c1 1133531 BJOOEXNQLJXJDU-UHFFFAOYSA-N 466.537 5.799 0 50 JKAA biogenic COc1cc(Cl)cc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)c1OC 1159188 RSZQTJFGSOPDLR-QGZVFWFLSA-N 495.786 5.197 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(Br)cc1 1172761 WMJNWRKTCHFADB-UHFFFAOYSA-N 468.332 5.090 0 50 JKAA C[C@@]12C(=O)N(c3ccccc3OC(=O)Cc3ccccc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1181168 MOFXEHWCMIAQMD-GIBRSOSUSA-N 499.566 5.621 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Br)cc1 1864398 QEHGOEZDKHSDSV-UHFFFAOYSA-N 479.355 5.349 0 50 JKAA O=c1c2ccccc2nc(CSc2nnnn2C2CCCCC2)n1-c1cccc(C(F)(F)F)c1 2138280 FNOLMKURZXHMAQ-UHFFFAOYSA-N 486.523 5.189 0 50 JKAA Cc1ccc(SCc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2-c2ccccc2)cc1 2544682 HVYORWABIRFGOU-UHFFFAOYSA-N 495.073 6.561 0 50 JKAA CCSc1nnc2c(n1)O[C@@H](c1cccc(Oc3ccccc3)c1)N(C(C)=O)c1ccccc1-2 2823048 FBVJXXZSSBFFNC-VWLOTQADSA-N 470.554 5.887 0 50 JKAA O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br 2891819 WVDDKGHZPSBZRX-UDWIEESQSA-N 499.748 5.210 0 50 JKAA COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1ccccc1Cl 2910700 YSEKDGPOVFEELC-ODLFYWEKSA-N 451.837 5.051 0 50 JKAA COc1cc2c(cc1OCc1ccccc1)C(CCc1cc(OC)c(OC)c(OC)c1)=[N+](C)[C@@H](C)C2 3124382 OSGLLSDJLUJWOS-FQEVSTJZSA-N 490.620 5.309 0 50 JKAA Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1 3952700 SUGVYNSRNKFXQM-XRHWURSXSA-N 476.064 6.813 0 50 JKAA in-vitro O=S(=O)(c1ccccc1)c1nc(C(c2ccccc2)c2ccccc2)oc1N1CCCCC1 4258775 ZCUANHCWWWRSSU-UHFFFAOYSA-N 458.583 5.678 0 50 JKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1 9906484 SCNUBBHWROQYDO-UHFFFAOYSA-N 464.978 5.968 0 50 JKAA O=C1CC[C@@H](N2CCC[C@@]3(CCCN(Cc4ccccc4)C3)C2)CCN1Cc1ccc(F)cc1F 11871257 KAQNUIHWNDCARO-GGXMVOPNSA-N 481.631 5.224 0 50 JKAA CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(Cc1c(F)ccc(F)c1F)CC2 12054209 GHJIAJAYCWQXDV-IZLXSDGUSA-N 494.557 5.066 0 50 JKAA CN(C(=O)c1cccnc1)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)CCC2CCCCC2)CC1 12281028 SUXGYYNPMQPPLZ-HHHXNRCGSA-N 497.630 5.642 0 50 JKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2cccc(C(F)(F)F)c2)n1 12446062 YOJPTFFLPPGLAQ-UHFFFAOYSA-N 452.267 6.502 0 50 JKAA O=C(NCCc1ccccc1)[C@@H]1C[C@H](COc2cccnc2)CN(Cc2ccc3ccccc3c2)C1 14537827 UVAKKFHZPRMDRH-LITSAYRRSA-N 479.624 5.111 0 50 JKAA O=C(Nc1ccccc1)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 17987784 QMZPLLGUVTUTKM-SALAOISXSA-N 470.528 5.336 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H]1C[C@H]1c1ccc(Cl)cc1 20214632 WEMCBMZUOGDQQS-HOTGVXAUSA-N 481.836 6.260 0 50 JKAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl 25579572 RGYWVLUKPOODDF-MRXNPFEDSA-N 454.851 5.155 0 50 JKAA CCc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(Br)c2)cc1 25782842 REFMXFSGGBTOTE-RCZVLFRGSA-N 463.375 6.262 0 50 JKAA C[C@H](CCc1ccc(OCCCCOc2ccc(-c3ccc(F)cc3F)cc2)cc1)C(=O)O 45068968 ZFEWTSRQJVGNAL-LJQANCHMSA-N 454.513 6.523 0 50 JKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@@H]2C1 110786854 BZXULBWGROURAF-JBEPVKSHSA-N 456.711 7.234 0 50 JKAA biogenic CCOC(=O)Nc1sc(NC(=O)c2cc(-c3ccc(OC)cc3)on2)nc1-c1ccc(C)cc1 170623701 RCKKJNWOIJYRHU-UHFFFAOYSA-N 478.530 5.603 0 50 JKAA Cc1cc(-c2ccc(NC(=O)[C@@H]3[C@H]4CCCC[C@H]43)c(C)c2)ccc1NC(=O)C1[C@@H]2CCCC[C@@H]12 239297079 DSECJNGYMJRIEH-GJNSLUDJSA-N 456.630 6.720 0 50 JKAA O=C(/C=C/c1cccc(F)c1)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)Cc1ccccn1 299798431 SACSUJFHDQHOQN-ACCUITESSA-N 496.538 5.771 0 50 JKAA C[C@@H](CCC(=O)NCCc1ccccc1)[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 334162007 MHVKIFFTUGYXIJ-AHKUGVOISA-N 495.748 5.752 0 50 JKAA CC[C@H](C)NC(=O)c1ccc(CNC(=O)Nc2ccc(Nc3cccc(SC)c3)cn2)cc1 1875329236 MBMDNJOSFZMTTL-KRWDZBQOSA-N 463.607 5.397 0 50 JKAA COc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(F)cc2)c1 1145468 VIEUNIIXJAWAIB-UHFFFAOYSA-N 468.941 5.466 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1 1174578 BCOUKRHSCGHPFV-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA COc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2F)N(c2ccc(Br)cc2)C3=O)cc1 1445899 YBIFMJXYVPCMSO-QHCPKHFHSA-N 478.321 5.737 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H](OC(C)=O)c1ccccc1 1801773 AIWIPFVNJVURBV-FQEVSTJZSA-N 457.935 5.488 0 50 JKAA O=C(COc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1)Nc1ccccc1F 1917372 HCLNCCJOPSXYRU-UHFFFAOYSA-N 481.479 6.409 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 2252768 ZQHMZEBDMQHDNR-LEWJYISDSA-N 453.354 5.859 0 50 JKAA O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)c1cc(-c2ccccc2)nc2ccccc12 2734727 BGAHJCJLRRHGOF-UHFFFAOYSA-N 472.957 6.238 0 50 JKAA CCOc1ccc(-c2csc(NC(=O)Cc3ccc(Br)cc3)c2C(=O)OC)cc1 2762328 NTJISDHLHSECTL-UHFFFAOYSA-N 474.376 5.544 0 50 JKAA COc1ccc(-c2nc(N(C(=O)Cc3ccccc3)c3ccccc3Br)sc2C)cc1 2838805 LVVUHZYGINDEGU-UHFFFAOYSA-N 493.426 6.797 0 50 JKAA COc1ccccc1CN1CCC(c2nnc(SCc3ccc(F)cc3)n2C[C@H]2CCCO2)CC1 14959538 REQFJVOBMCHQPH-XMMPIXPASA-N 496.652 5.277 0 50 JKAA O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F 16425676 TZLPBRDVOHPUJQ-UHFFFAOYSA-N 494.519 5.591 0 50 JKAA O=C(c1cc(-c2ccccc2Cl)nc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20149568 VANVBHCDDSNVCD-UHFFFAOYSA-N 485.971 5.242 0 50 JKAA CCn1cc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)c(C(=O)NC2CCCC2)n1 20215243 QDGNCLQLTWUQJL-UHFFFAOYSA-N 487.991 5.696 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2c1 20407651 JMMIEZWDADVXAV-UHFFFAOYSA-N 463.625 6.221 0 50 JKAA O=C(Nc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 22130612 ZYLVQHXFVJYCCX-UHFFFAOYSA-N 465.756 5.156 0 50 JKAA C[C@]12CC[C@@H](OC(=O)OCC(Cl)(Cl)Cl)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 36370813 YQFXSCDIUIHWDE-QPZSCLIPSA-N 451.862 7.311 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c(C)c1 100480893 IVXSBSSYKPSCEQ-XCBLRWGCSA-N 461.561 5.629 0 50 JKAA CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1[C@@H](c1cccc(O)c1)c1c(C)nn(-c2ccc(C)cc2)c1O 100503556 MHQATLOBZQMIKT-XNMGPUDCSA-N 480.568 5.380 0 50 JKAA Cc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3cccs3)=NN2S(C)(=O)=O)c1 225519071 HSXCYHSTAJEMBG-QFIPXVFZSA-N 462.600 5.020 0 50 JKAA Cc1ccc([C@H](CCNC(=O)C[C@@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)c2ccco2)cc1 239377964 OGRVQTLNNYAFGT-QKDODKLFSA-N 459.630 6.605 0 50 JKAA COc1cccc2cc([C@@H]3CC(c4cccc(C)c4)=NN3C(=O)CCCC(=O)O)c(Cl)nc12 328597078 DGUNWZOCFUZOSE-FQEVSTJZSA-N 465.937 5.138 0 50 JKAA C[C@H](CCC(=O)NCCc1ccccc1)[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 334162012 MHVKIFFTUGYXIJ-RFQOLMDUSA-N 495.748 5.752 0 50 JKAA Cc1[nH]c2ccccc2c1C1CCN(C(=O)c2cc(-c3ccccc3)nc3onc(C)c23)CC1 490360133 BZDCTIGUGTUXOJ-UHFFFAOYSA-N 450.542 6.008 0 50 JKAA CC[C@@H](C)NC(=O)c1ccc(CNC(=O)Nc2ccc(Nc3cccc(SC)c3)cn2)cc1 1875329237 MBMDNJOSFZMTTL-QGZVFWFLSA-N 463.607 5.397 0 50 JKAA Cc1ccc(OCCc2nc(-c3cncc(Br)c3)nn2[C@H](C)C(F)(F)F)cc1C 1875347378 MXZQECREVGCORL-CQSZACIVSA-N 469.305 5.464 0 50 JKAA CCOC(=O)c1ccccc1NC(=O)c1cc(-c2cc(OC)ccc2OC)nc2ccccc12 695888 IUPHIORILQYWNK-UHFFFAOYSA-N 456.498 5.348 0 50 JKAA CCCc1ccc(OCC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)c(Br)c1 937851 ACNIAGXYDNMFNJ-UHFFFAOYSA-N 482.396 5.168 0 50 JKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c2C(N)=O)C1 995609 AZEQDWWMQATVAP-OQRGYWNNSA-N 456.608 5.057 0 50 JKAA CCOc1cc(Br)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c1O 1011780 AAINBKQYOURRRV-CHHVJCJISA-N 454.729 5.448 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(C)c4)ccc3o2)cc1Cl 1173666 QSSRERRRSZYCRA-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)Nc1ccccc1C(F)(F)F 2387686 IEMWVFGGWOQNBR-UHFFFAOYSA-N 475.970 6.233 0 50 JKAA Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 2542267 AEUQFUDGYKFXKT-DNQXCXABSA-N 461.352 6.106 0 50 JKAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N[C@H](C)c1cc(OC)ccc1OC 2859116 UYMOFFACXVVMSR-OAHLLOKOSA-N 470.616 5.190 0 50 JKAA CC(C)c1ccccc1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1 2869563 VOZZZBAVCCTZSE-XMMPIXPASA-N 469.006 5.218 0 50 JKAA O=C(NCCSCc1c(Cl)cccc1Cl)c1ccccc1I 2875402 RKSSGBJMCGHPOT-UHFFFAOYSA-N 466.171 5.261 0 50 JKAA CCOc1ccccc1-c1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)o1 2884653 JRPZZTPKGWVLPC-UHFFFAOYSA-N 461.568 6.057 0 50 JKAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)Nc2ccccc2)cc1 2895516 RCCQENBXKWRXAR-XQNSMLJCSA-N 458.514 5.004 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1OC 2979555 UTKQJLBTPCWAAK-UHFFFAOYSA-N 484.002 5.761 0 50 JKAA COc1cc(CN(C[C@@H]2CCCO2)C(=O)c2cccc(F)c2)ccc1OC1Cc2ccccc2C1 12000926 FYMPTOJVIQEXPG-VWLOTQADSA-N 475.560 5.202 0 50 JKAA Cc1c(C(=O)N2CCC(C)CC2)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 12079831 QKTPLSVPUOANAD-UHFFFAOYSA-N 464.635 5.032 0 50 JKAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(CC[C@H](C)c3ccc(C)o3)CC2)n(C)n1 12192268 PRXPQWAYQQVNQC-HFZDXXHNSA-N 476.665 5.219 0 50 JKAA CC[C@H](NC(=O)c1ccc(C(=O)c2cc(OC)ccc2OC)cc1)C12CC3CC(CC(C3)C1)C2 12418772 ZCWHFGVORAVMPO-QZZTYRPZSA-N 461.602 5.660 0 50 JKAA Clc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c(Cl)c1 13303782 DSZOOGFMXFRZJT-RBBKRZOGSA-N 474.185 6.998 0 50 JKAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)N3CCN(Cc4ccc(C(C)C)cc4)CC3)c2c1 13321607 OFWGJYYOPGTUDH-UHFFFAOYSA-N 464.613 5.687 0 50 JKAA O=c1c2c3c(sc2ncn1Cc1cnc2ccccc2c1)C[C@H](NCCC1=CCCCC1)CC3 14888910 BGDIQVPUORGPJD-JOCHJYFZSA-N 470.642 5.392 0 50 JKAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccccc2Cl)C4)c1 14994421 QCLDDLFUTSUWKH-FQEVSTJZSA-N 494.060 5.052 0 50 JKAA Cc1cc(N2O[C@@H](c3ccccc3)C=C[C@@H]2c2ccccc2)nc(-c2ccc(Br)cc2)n1 15745983 OWIJENUTSYKZNM-JWQCQUIFSA-N 484.397 7.005 0 50 JKAA Clc1ccc(-c2csc3ncnc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)c23)cc1 19809149 JEZMVVTUNKSVLD-UHFFFAOYSA-N 497.067 6.923 0 50 JKAA Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c(C)c1C 20293927 BWGOKKDETWQCMW-UHFFFAOYSA-N 498.670 5.171 0 50 JKAA COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(Br)c2)c1 25784024 JMSFZLIYMHEQKG-ZEQRLZLVSA-N 487.357 5.262 0 50 JKAA CCn1c(-c2ccc3c(c2)OCO3)cs/c1=N/c1ccc(-c2nnc3n2CCCCC3)cc1 102265105 WRQLPNOLFWUZGK-OCEACIFDSA-N 459.575 5.183 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)CCC3CCCC3)CC2)N(C)Cc2ccccn2)c1 299759639 MJHFAIRKQWLAMJ-MUUNZHRXSA-N 463.666 5.342 0 50 JKAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC(c5nc6cc(Cl)ccc6o5)CC4)c3)cc21 475227092 BPHCCOOOZFVPJG-UHFFFAOYSA-N 487.947 5.155 0 50 JKAA O=C(Nc1ncc(-c2ccc(Br)cc2)s1)c1cc2sc(Br)cc2[nH]1 1875353343 PODOCBSWTYXGKH-UHFFFAOYSA-N 483.210 6.130 0 50 JKAA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1cc(F)cc(N2CCOCC2)c1 2332237391 GOBISHZRKBBGMS-CMDGGOBGSA-N 474.561 5.228 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 623023 XRWKYABVIBLLAC-UHFFFAOYSA-N 495.402 5.436 0 50 JKAA COc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc(OC)c1 633545 YCVISJBKADNATF-UHFFFAOYSA-N 495.004 5.644 0 50 JKAA O=C(c1ccco1)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccco1 1077323 GVPICGGPBWNZBL-OAQYLSRUSA-N 483.911 6.026 0 50 JKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cncc(Br)c4)nc3c2)c1 1112877 AUSBZKJMXZNBAO-UHFFFAOYSA-N 497.374 5.178 0 50 JKAA O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1ccc(Cl)cc1Cl 1165927 DBAGGGKVOGOPKE-UHFFFAOYSA-N 464.374 5.565 0 50 JKAA CCOc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1O 1166140 NMLBDKXPJGJKFG-APSNUPSMSA-N 454.729 5.448 0 50 JKAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCCCCC2)cc1 1174417 FMNCEKIIEKPOBA-UHFFFAOYSA-N 478.614 5.107 0 50 JKAA COc1cc(C(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc(OC)c1OC 1206972 ZDSXTEWYMCVOGN-UHFFFAOYSA-N 459.614 6.127 0 50 JKAA O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccc(Br)o1 1209585 CMCYFVZYJHEDJE-UHFFFAOYSA-N 452.091 6.409 0 50 JKAA O=C(c1cccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)c1)N1CCOCC1 1251426 LQZSXVWAYWHCRB-UHFFFAOYSA-N 489.373 5.275 0 50 JKAA CCOc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(=O)c3ccccc3F)ccc2c1=O 1910647 CMTWQRUPOVPCHW-UHFFFAOYSA-N 488.389 6.361 0 50 JKAA biogenic CCCCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)cc1Cl)Nc1ccccc1-2 2086899 DLLIUVWTKAASDH-HXUWFJFHSA-N 458.971 5.605 0 50 JKAA COc1ccc(-n2c(=O)c3c(n4c(SC)nnc24)-c2ccccc2CC32CCCCC2)cc1 2279542 JIJFNTBTUNIYIY-UHFFFAOYSA-N 458.587 5.036 0 50 JKAA O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385891 LHOASNXTOYNEHC-GOSISDBHSA-N 469.459 5.630 0 50 JKAA Cc1ccc(SCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-c2cccc(C)c2)cc1 2510481 GOSLVPDECQRNSO-UHFFFAOYSA-N 488.682 6.524 0 50 JKAA Fc1ccccc1Cn1cc(Br)c(NC(=S)Nc2cccc(Cl)c2Cl)n1 2856847 FPIZLKZZIUIXCP-UHFFFAOYSA-N 474.186 5.949 0 50 JKAA O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCOc1ccc(Br)cc1Cl 2868201 LOKPOWRMEQAACT-UHFFFAOYSA-N 499.792 5.367 0 50 JKAA COc1cc2c(-c3ccccc3O)nc3c(c(-c4ccccc4)nn3-c3ccccc3)c2cc1OC 2869759 WQKBNZBQDIVZRE-UHFFFAOYSA-N 473.532 6.631 0 50 JKAA O=C(Nc1ccc(OC(=O)c2ccc(Br)cc2)cc1)c1ccc(Br)cc1 2952583 HIGCLDOCZKKPBS-UHFFFAOYSA-N 475.136 5.683 0 50 JKAA Cc1c(NC(=S)NC(=O)c2oc3ccccc3c2C)cccc1-c1nc2ccccc2s1 2994955 KBNFJVMIDPULNB-UHFFFAOYSA-N 457.580 6.453 0 50 JKAA O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 3460644 BYLGEHCVRGDCAU-UHFFFAOYSA-N 450.897 5.202 0 50 JKAA CCOc1cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)ccc1O 8452795 YBVSXUAUOWUVJR-QHCPKHFHSA-N 492.988 6.092 0 50 JKAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21)c1ccc(F)cc1 9614457 WSSYBTJPKHNZRL-QHCPKHFHSA-N 488.740 5.249 0 50 JKAA Cc1ccc2occ(CN3CCC4(CC3)C[C@@H]4C(=O)NCC3(c4ccccc4)CCCC3)c(=O)c2c1 11971704 JFOHWMXLPAGUEO-AREMUKBSSA-N 484.640 5.332 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2cccc3nccnc23)CC1 12098632 BYPABVZCDQFLMC-VWLOTQADSA-N 489.019 5.472 0 50 JKAA COc1cc(CNc2nc(C)c(-c3ccn(Cc4ccccc4F)n3)s2)cc(OC)c1OC 12133378 VVSIJSXWKGEROU-UHFFFAOYSA-N 468.554 5.140 0 50 JKAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 12219117 PGQZGDFXHUXWFR-MJGOQNOKSA-N 465.541 5.095 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 13809764 ZJPBXEJZXFEEBX-FYYLOGMGSA-N 469.766 6.353 0 50 JKAA O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)N1CCCCCC1 13896730 GQRBTFBBBBMCHB-UHFFFAOYSA-N 464.587 5.077 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)N(C)C(=O)c2ccco2)c1 14979079 DKRARUWIALYFKB-UWURSXPMSA-N 490.575 5.063 0 50 JKAA CN(Cc1cccc2ccccc12)[C@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 14987308 AODXSOOXTKGGQO-NRFANRHFSA-N 450.966 5.235 0 50 JKAA Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)CSc3nccn3C)cc2s1 15723110 ZZVNUKANLVRBDM-UHFFFAOYSA-N 497.671 5.108 0 50 JKAA CCc1ccc(NC(=O)c2c(NC(=O)c3ccnn3C)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 20192611 HAZSBHAPKMXIDY-QGZVFWFLSA-N 464.635 5.700 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccc(Cl)c(C)c3n2)cc1 20212723 QTJIYNKXFDNJML-UHFFFAOYSA-N 469.799 7.985 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)N3CCC(Cc4ccccc4)CC3)cc(-c3cccnc3)nc12 20295463 FIVRUICHNFQEQD-UHFFFAOYSA-N 455.989 6.354 0 50 JKAA Cc1ccc(C)c(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)c3cccc(C)c3n2)c1 20357333 ZKLKLSDPTMLBAC-UHFFFAOYSA-N 453.561 5.929 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)c3ccccc3n2)c1 20468745 KNJOCSQLDHOJKP-RUZDIDTESA-N 489.469 5.357 0 50 JKAA CCOc1cc(/C=C2\SC(=O)NC2=O)cc(Cl)c1OCCCOc1cc(C)cc(C)c1 22257513 ATVPIHKVGSGQEI-MOSHPQCFSA-N 461.967 5.527 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 25577704 HJXLAWIYMSCVAB-SQJMNOBHSA-N 485.367 6.262 0 50 JKAA CC(C)NC(=O)[C@@H]1C[C@@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1cccc2ccccc12 32587149 WRKRRYGGXXLHDK-NOZRDPDXSA-N 469.551 5.116 0 50 JKAA COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 222352670 JALGVJJBNPXALR-RZCBTRPQSA-N 477.560 5.123 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 248334871 MDZKJHQSJHYOHJ-YFJJADQASA-N 472.710 6.204 0 50 JKAA biogenic CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@]23C)[C@@]2(C)CC[C@H](C(C)=O)C[C@H]12 257347221 ALCYIRMOMQRMQP-DHECFLRKSA-N 486.781 8.245 0 50 JKAA Cc1ccc(Cl)c(OC[C@@H](O)CSc2nnc(-c3cccs3)n2Cc2ccco2)c1 1875318567 TXYNPYFEHBGBJL-OAHLLOKOSA-N 461.996 5.142 0 50 JKAA CCOCCn1nc(-c2ccc(Oc3ccccc3)nc2)nc1CCc1ccc(Br)nc1 1875348882 GBEGWPZEWWVLAE-UHFFFAOYSA-N 494.393 5.112 0 50 JKAA COc1ccc(NC(=O)c2cc(I)ccc2NC(=O)c2cccc(C)c2)cc1 644156 UXFOPDZMKRHIRL-UHFFFAOYSA-N 486.309 5.113 0 50 JKAA CCc1ccccc1NC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 673766 OVMHNNJSKPTRGT-UKRRQHHQSA-N 454.905 6.073 0 50 JKAA O=C(Nc1cccc2ccccc12)c1cnn2c1N[C@@H](c1ccc3c(c1)OCO3)C[C@H]2C(F)(F)F 865292 LCRMRMREUAMRKY-KNQAVFIVSA-N 480.446 5.678 0 50 JKAA O=C(COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)Nc1cccc(C(F)(F)F)c1 955529 MHEYPFBUAYFKQA-UHFFFAOYSA-N 483.273 6.282 0 50 JKAA Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1Cc1ccco1 1049298 KZEGNVJXJLKGOE-UHFFFAOYSA-N 483.391 5.388 0 50 JKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc(I)ccc2Cl)c1 1143388 KJRDLSLOWZMPBY-UHFFFAOYSA-N 477.129 5.589 0 50 JKAA CCOc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 1157762 GNCDVEHQZOJDPN-UHFFFAOYSA-N 493.412 5.222 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2-c2cccnc2)cc1 1296746 YXQUYULIBFIHGF-UHFFFAOYSA-N 465.966 5.112 0 50 JKAA O=C(CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1)NCc1ccco1 1895733 KYMSSDFDJXWIEC-UHFFFAOYSA-N 493.639 5.171 0 50 JKAA Brc1cc(Br)c(-c2sc(Br)cc2Br)s1 2159396 MOMHMPZSZNZLAK-UHFFFAOYSA-N 481.854 6.527 0 50 JKAA in-vitro O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1cccc(COCC(F)(F)C(F)F)c1 2791484 KBUQOQCOFLACHD-UHFFFAOYSA-N 490.425 6.081 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2ccc(CN3CCCCC3)cc2)sc2c1CCCC2 2853292 PLAZXBDKTPGRDE-UHFFFAOYSA-N 457.665 5.598 0 50 JKAA O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1I 2982809 ITUGSKWKPYQSHC-UHFFFAOYSA-N 499.786 5.195 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2Cl)C3=O)cc1 2984319 MBRWINSTSVQJLB-CQSZACIVSA-N 482.319 5.531 0 50 JKAA C[C@@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 2991870 RQWIIRBWEIJBFT-MRXNPFEDSA-N 496.938 5.432 0 50 JKAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@H](CNC(=O)[C@@H]2CCOC(C)(C)C2)C4)s1 11782955 UQZXZUZDMVGNFF-UXHICEINSA-N 463.599 5.396 0 50 JKAA O=C(c1cc(-c2ccccc2)no1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 12278581 ZEIJIBFPWZQYHE-VWLOTQADSA-N 488.609 5.846 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c1 13482452 YKEPVTYEJGRNAL-ZGKFYVQTSA-N 456.826 5.116 0 50 JKAA aggregator CC[C@@H](C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4cccc5ncccc45)cc3c2)CC1 14984404 MNCZGMPRTHSORY-OAQYLSRUSA-N 485.628 5.583 0 50 JKAA COc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 15227317 PVEXFACEIKLHFN-LEAFIULHSA-N 468.940 6.254 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3cc(Cl)ccc3n2)c(C)c1 18196173 KOHYFBZWTIXKKA-UHFFFAOYSA-N 490.434 6.788 0 50 JKAA CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1 18254372 APDDWWDVDWKVKY-UHFFFAOYSA-N 450.589 5.038 0 50 JKAA CCc1c(C)sc(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)c1C(=O)Nc1ccccc1OC 20191408 SYKWJGZGAQPQGL-MOPGFXCFSA-N 469.006 6.275 0 50 JKAA COc1cc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)cc(OC)c1OC 25582814 SOYOSLDVAPNUTJ-HXOBKFHXSA-N 456.951 5.670 0 50 JKAA O[C@@H](CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1)c1ccc(F)cc1 49590112 OYGDOCFZQVGFIP-MHZLTWQESA-N 450.504 5.920 0 50 JKAA in-man O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1 96270368 BPBOVHROVFJFAH-CYYJNZCTSA-N 465.936 6.544 0 50 JKAA in-vitro COc1ccc([C@@H]2CC3=Nc4ccccc4N(C(=O)C4CC4)[C@@H](c4cccc(F)c4)C3=C(O)C2)cc1 100903592 ZEIMMRHLHQEASM-PBBNMVCDSA-N 482.555 6.794 0 50 JKAA COc1cccc([C@H]2CC(c3c(O)nc4cc(C)ccc4c3-c3ccccc3)=NN2C(C)=O)c1 170619997 YXVCHXAJWFDTKS-RUZDIDTESA-N 451.526 5.622 0 50 JKAA CCN(CCOc1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1)C1CC1 241126058 JJDVOWQFDPXHMA-LSNLESRRSA-N 455.042 6.002 0 50 JKAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCN5CCCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 253499178 CYXPZJSOSYXEMC-XRESUKDZSA-N 455.683 5.942 0 50 JKAA biogenic O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 263639915 OGDVBISCRHOMNT-UHFFFAOYSA-N 477.291 5.678 0 50 JKAA CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3n2Cc2ccccc2)c1 1875325497 ZQHNXUCTDVTJGJ-UHFFFAOYSA-N 461.587 5.019 0 50 JKAA CN1CCCC(C)(C)[C@@H]1CNC(=O)c1cc(/C=C/c2cccnc2)nc2ccc(Br)cc12 2325855737 MXYVKFAHJLONDU-UMESLIDUSA-N 493.449 5.413 0 50 JKAA O=C(COc1ccc(Br)cc1Cl)Nc1ccccc1C(=O)Nc1ccccc1 676599 ZRLZPNXCQHTDFD-UHFFFAOYSA-N 459.727 5.372 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 719044 HMFJKGGPDBILDR-UHFFFAOYSA-N 456.758 5.549 0 50 JKAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccc(C)cc2)cc1 1145186 BOAWYUCTXNOXJY-UHFFFAOYSA-N 466.603 5.351 0 50 JKAA O=S(=O)(Nc1nccs1)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1 1186758 XNCVJPHSIXJKAI-UHFFFAOYSA-N 459.556 5.298 0 50 JKAA COc1ccc([C@@H]2OC(=O)N(Cc3ccc(Cl)c(Cl)c3)[C@]2(O)c2ccc(OC)cc2)cc1 1425590 AQEWJKACGWHKSF-UPVQGACJSA-N 474.340 5.549 0 50 JKAA CCn1c(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nc2ccccc2c1=O 2415123 KJSQDWOTEBQTSR-UHFFFAOYSA-N 459.958 5.730 0 50 JKAA Cc1ccccc1NC(=O)c1sc(NC(=O)[C@]2(C)CC2(Cl)Cl)c(C(=O)OC(C)C)c1C 2758985 UBARCNFGOVCALU-NRFANRHFSA-N 483.417 5.705 0 50 JKAA CCCCn1c(S)nnc1-c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(C(C)C)cc1)N2 2791286 MSTKBNXELUUMJN-FUHWJXTLSA-N 464.561 6.014 0 50 JKAA Cc1cccc(OCCCOc2ccc(Br)cc2/C=C2/N=C(c3ccco3)OC2=O)c1 2824085 GWSDRKOOTQRQQX-HMMYKYKNSA-N 482.330 5.543 0 50 JKAA CSc1cccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 2836918 AGRHWJFNMCYJKG-UHFFFAOYSA-N 475.035 5.200 0 50 JKAA CC(=O)c1cccc(NC(=S)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c1 2855392 JCXHEEYUQLYMHR-UHFFFAOYSA-N 468.451 5.255 0 50 JKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2)o1 2860115 BMGJDNQQXFADTG-UHFFFAOYSA-N 495.944 5.581 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(F)c(Cl)c1 2874631 OUWBGHBMPPQPIP-UHFFFAOYSA-N 464.971 5.035 0 50 JKAA CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]12 2938324 CSAXZDOPQZJHFF-URFUVCHWSA-N 481.901 6.104 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N(C(C)=O)c1ccccc1-2 2977931 XCMPQPRDWOFQEL-XMMPIXPASA-N 492.645 6.005 0 50 JKAA CCCCCCc1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 4558611 ZQZXARNGCARJOV-HXUWFJFHSA-N 486.896 6.222 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCSCc3ccc(Cl)cc3)cc2)cc1 6269894 IHOQTCBOJABELZ-UHFFFAOYSA-N 475.035 5.112 0 50 JKAA Cc1ccc(COc2cc(OCc3ccc(C)cc3)c3c(=O)cc(-c4ccccc4)oc3c2)cc1 11865694 XCGCLIKANPYXAP-UHFFFAOYSA-N 462.545 7.235 0 50 JKAA COC(=O)c1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)cc1 12040513 PKTWVVAGQWMQJI-LJAQVGFWSA-N 496.651 5.414 0 50 JKAA Cc1ccc(OCc2nc3ccccc3n2C2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1 14982067 VLGKNAMFANJOCP-UHFFFAOYSA-N 491.595 5.587 0 50 JKAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 15070259 JBSHHCYCELRVHG-UHFFFAOYSA-N 464.529 5.010 0 50 JKAA COc1cc(/C=C2/N=C(c3cccc(Br)c3)OC2=O)ccc1OC(=O)c1ccccc1C 16226244 HWPCTQHYDMHDLK-UDWIEESQSA-N 492.325 5.330 0 50 JKAA Cc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccc(Cl)cc3)n2)cc1 16448054 XVESEKVOHKSJOC-UHFFFAOYSA-N 459.962 6.238 0 50 JKAA Cc1ccccc1-c1cc(C(=O)Nc2nc(-c3ccccc3)c(C)s2)c2cccc(Cl)c2n1 20419100 VKYRFMFFQFGTKN-UHFFFAOYSA-N 469.997 7.548 0 50 JKAA Cc1ccsc1C(=O)NC[C@H](C)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55071812 HQAIKHWNODRPAF-FQEVSTJZSA-N 484.065 5.229 0 50 JKAA CCCN(CCC)CC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2Cl)c2ccccc21 96027587 VGCMWUIENABRIP-SSEXGKCCSA-N 490.091 6.532 0 50 JKAA CO[C@@H](C(=O)N1N=C(c2cccc(Br)c2)C[C@@H]1c1cccc(Cl)c1)c1ccccc1 170620245 GQULVCIEJHDHEH-DHIUTWEWSA-N 483.793 6.168 0 50 JKAA O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239254597 YLVSCTKXHHFUEK-SCUYQTRWSA-N 491.543 5.042 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 239433102 XFIWQQAILDPLJC-RNVDDZJGSA-N 475.629 5.702 0 50 JKAA biogenic O[C@H]1[C@H](Cc2ccccc2)[C@@H](Cc2ccccc2)[C@@H](Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H]1O 257347378 GHVYWPLJWNNPKE-BUVAZLQWSA-N 476.660 6.157 0 50 JKAA Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H](c4nc5ccccc5[nH]4)C(C)C)c(C)c3cc12 334162772 ZCRMYBUQEKXKBZ-HSZRJFAPSA-N 457.530 5.397 0 50 JKAA COc1cccc(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)c1 1875302441 QSKZUWPBTKZDQA-DEOSSOPVSA-N 462.421 5.200 0 50 JKAA COC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCn1c2ccc(Cl)cc2c2cc(Cl)ccc21 1875347045 PPQOGSXBEJIGME-QGZVFWFLSA-N 483.395 6.082 0 50 JKAA O=C(Nc1cc2c(cn1)CCCC2)N1C[C@@H](C[C@H]2COCCN2Cc2ccccc2)c2ccccc21 1875351689 FRSATGPBKMQBFB-FTJBHMTQSA-N 482.628 5.387 0 50 JKAA O=C(NOCCOc1ccccc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2325866177 CMYBJBCTRVVKBE-UHFFFAOYSA-N 463.331 5.405 0 50 JKAA C[C@H](Sc1nccn1C)c1cccc(NC(=O)Nc2cccc(COc3cccc(F)c3)c2)c1 2325878562 UNYFJLJCVAGJPU-SFHVURJKSA-N 476.577 6.636 0 50 JKAA COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(Br)cc1)N1NC=NC1=N2 638017 KGSBSEOZVAQGOR-RPWUZVMVSA-N 487.357 5.262 0 50 JKAA O=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)Nc1ccc(F)c(Cl)c1 709657 OXGBVOWTKGFOOH-UHFFFAOYSA-N 491.979 5.746 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2cccc3c(NS(=O)(=O)c4ccc(C)cc4)cccc23)cc1 1727947 MIVPUXMNDCDKFL-UHFFFAOYSA-N 466.584 5.058 0 50 JKAA C[C@H]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccccc4)n32)C1 1800147 FUDPDEGTWFTGDT-INIZCTEOSA-N 458.612 5.512 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c3ccccc13)N(C(C)=O)c1ccccc1-2 2094904 ZCNRYSWTSUWOAI-AREMUKBSSA-N 486.597 6.037 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(SCC(=O)Nc3ccc(CC)cc3)s2)cc1 2325890 UPQHGUFTKMHFMD-UHFFFAOYSA-N 472.661 5.125 0 50 JKAA O=C(NC[C@@H](Cc1cccc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 2506065 RAPMNQVPJSSLIN-OAQYLSRUSA-N 451.522 5.622 0 50 JKAA CCOCCCn1c(S)nnc1-c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 2792644 MAGCRXWZTWILQY-ZBFHGGJFSA-N 486.951 5.171 0 50 JKAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Cl)cc(Cl)c4)cc3N2)cc1 2883723 YAEPHBMHEXSVIS-AEFFLSMTSA-N 469.294 6.411 0 50 JKAA COc1cc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)ccc1OCc1ccc(Cl)cc1 2979933 LFRCNSKUGVURAH-UHFFFAOYSA-N 498.966 7.297 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1 7059292 LOEIAEPMGGHYQY-RPBOFIJWSA-N 472.932 5.161 0 50 JKAA COc1ccccc1[C@@H]1CC(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)=NO1 9310101 TXKYRFONPYQKPU-QFIPXVFZSA-N 475.342 5.832 0 50 JKAA Cc1nc(-c2ccc(C(=O)Nc3cccc([C@@H]4OCC(C)(C)[C@H](C(C)C)O4)c3)cc2)cs1 9614317 ADULMVYYXHFGKB-UKILVPOCSA-N 450.604 6.467 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccc(Cl)c1 9822720 WYFMOLIOECRAIK-UHFFFAOYSA-N 475.323 6.021 0 50 JKAA CS(=O)(=O)Nc1cc(CNCc2ccc(-c3ccccc3)cc2)cc(C(=O)Nc2ccccc2)c1 12245288 ZPCHAIJBEJTRQJ-UHFFFAOYSA-N 485.609 5.267 0 50 JKAA CCCOc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1 12411311 LOEVEJLNMAOJCI-SANMLTNESA-N 462.546 5.094 0 50 JKAA CC(=O)c1cccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)c1 13519090 SUIBKFAHHHZVCF-UHFFFAOYSA-N 453.782 5.903 0 50 JKAA CC(C)c1ccc([C@H](C)NC(=O)c2cc(-c3ccco3)nc3onc(-c4ccccc4)c23)cc1 13641594 FCXJKUNMBWWKRA-SFHVURJKSA-N 451.526 6.764 0 50 JKAA Cc1ccc(C2=NN(c3nc(-c4cccs4)cc(C(F)(F)F)n3)[C@@](O)(C(F)(F)F)C2)cc1 13643026 SWQMOURZLDBMPT-SFHVURJKSA-N 472.414 5.398 0 50 JKAA O=C(NCCc1c[nH]c2ccccc12)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccccc2)C1 14753627 CAUUQVLHZFMTGN-UKILVPOCSA-N 485.603 5.183 0 50 JKAA COc1ccc(C[C@]2(CCC(=O)NCCC(c3ccccc3)c3ccccc3)CCC(=O)N2)c(F)c1 14962123 HTGLPOJPURUXDW-PMERELPUSA-N 488.603 5.144 0 50 JKAA COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)CCc2ccc(OC)cc2)CC1 14983619 UASFYZBMKCWAJT-UHFFFAOYSA-N 475.511 5.006 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 16162333 NNXGGSOYHFPMGS-UHFFFAOYSA-N 494.701 5.684 0 50 JKAA CCc1c(C)sc(NC(=O)c2cc(-c3ccccn3)nc3c(C)cccc23)c1C(=O)N1CCCCC1 16392141 RUITWMQCZYMBLQ-UHFFFAOYSA-N 498.652 6.416 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1Cl 19893743 WMGIWPHIRUBBIR-IRLDBZIGSA-N 474.185 6.998 0 50 JKAA C[C@H]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)Nc2cc(Cl)ccc2Cl)C1 20563026 UAAZZKKIZURPLB-NSHDSACASA-N 463.390 5.418 0 50 JKAA CC(=O)NCCN1CCc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2C1 33965945 DJLMIXIBPMWLNC-UHFFFAOYSA-N 481.518 5.119 0 50 JKAA FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1 35998548 NOIXNOMHHWGUTG-UHFFFAOYSA-N 460.459 6.302 0 50 JKAA COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccc(Cl)cc1 36089041 GACVOZURSZLQGX-JOCHJYFZSA-N 487.781 5.207 0 50 JKAA CC1(C)[C@@H]2[C@@H]([C@@]3(c4ccccc4)O[C@@]2(c2ccccc2)c2cc4ccccc4cc23)S1(=O)=O 104312158 RWKPZDOWCZICDI-DZXSPZCNSA-N 452.575 5.563 0 50 JKAA C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 245232190 QHHUMTMWLBXVNP-JCEJCQQGSA-N 463.569 6.070 0 50 JKAA Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1 245380732 JCNPESVRUGUEAH-GYWXWCMNSA-N 450.538 5.177 0 50 JKAA CCc1ccc(C2=NN3[C@H](c4ccc(OC)c(Br)c4)Oc4ccccc4[C@H]3C2)cc1 248254115 REFMXFSGGBTOTE-RDGATRHJSA-N 463.375 6.262 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)NCCOc2ccccc2)cc1F 1775965276 QZADUPCBUIIBIE-RPWUZVMVSA-N 485.559 5.376 0 50 JKAA O=C(Cc1ccccc1)Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)s1 1857800012 VDIIXVUCNDQPPX-UHFFFAOYSA-N 471.973 5.892 0 50 JKAA COc1ccc(-c2nc(-c3cccc(OCc4ccccc4)n3)nn2C2CCCCC2)c(OC)c1 1875348725 ZXZKAJPMSGBMPO-UHFFFAOYSA-N 470.573 6.109 0 50 JKAA O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(Cl)cc1)N1CCc2oc(-c3ccccc3)cc2C1 2325871482 MTTLSSDGQMDTEM-TUSQITKMSA-N 489.015 5.958 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CCCC[C@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1 636931 RCLWEFUGSGSEIX-HDICACEKSA-N 490.218 6.555 0 50 JKAA CC1C[C@@H](C)N(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)[C@H](C)C1 647432 ZIAKGVSOTSNRHT-ZIAGYGMSSA-N 476.930 5.816 0 50 JKAA Cc1ccc(Cn2ccc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3ccccc3)N4)n2)cc1 647476 IYIDQLZZHFJGNV-CTNGQTDRSA-N 480.494 5.349 0 50 JKAA Cc1ccc2c(Cl)c(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)sc2c1 656880 FXPNDQQBSGQVQL-UHFFFAOYSA-N 475.979 5.521 0 50 JKAA O[C@H](Cn1cnc2ccccc21)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 663271 RCFLGPUVZMSYJZ-MRXNPFEDSA-N 499.206 5.730 0 50 JKAA O=C(NCc1ccccc1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865764 PUFVPPYFBUFVMN-OCCSQVGLSA-N 485.329 5.297 0 50 JKAA CN(Cc1ccccc1)C(=O)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3 978122 HQUJMJMRXOKRRR-UHFFFAOYSA-N 470.882 5.439 0 50 JKAA COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1OC 1065917 HDXGILXNTQSTHZ-RUZDIDTESA-N 486.351 5.018 0 50 JKAA Cc1ccc2c(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc(-c3ccccn3)nc2c1C 1073339 PHQISKVWNKOCIK-UHFFFAOYSA-N 470.598 5.595 0 50 JKAA COc1ccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1OC 1117734 PBRODTUWWNXDOF-UHFFFAOYSA-N 471.797 5.718 0 50 JKAA CCCCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)c(C(F)(F)F)oc2c1 1770213 KCNZYMJVFVVPHT-UHFFFAOYSA-N 450.409 5.210 0 50 JKAA CCCOc1ccc(-c2cc(C(=O)Nc3ccon3)c3cc(Br)ccc3n2)cc1 2091405 GTGPOPBVJFATBR-UHFFFAOYSA-N 452.308 5.693 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2736978 IDQYCZJZNYFIAK-UHFFFAOYSA-N 471.276 6.935 0 50 JKAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)CC)C2 2777389 OLVHIVKSPVLUQK-XLIONFOSSA-N 456.652 5.801 0 50 JKAA Clc1ccc(OCc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)cc1 2800452 VSJWKCXIDCZPEX-UHFFFAOYSA-N 452.905 5.363 0 50 JKAA CCOC(=O)c1ccc(C(=O)OCC)c(NC(=O)Nc2ccc(Br)cc2Cl)c1 2856899 RWWQSEDUEUPDBG-UHFFFAOYSA-N 469.719 5.100 0 50 JKAA CCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(=O)Nc2ccc(C)c(Cl)c2)cc1 2862617 OQCXPRHQBVHGCH-QGZVFWFLSA-N 452.938 5.705 0 50 JKAA aggregator O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2ccccc2c1)OCc1ccccc1 3039029 KPFAZTFQEMFWTC-HHHXNRCGSA-N 463.537 5.797 0 50 JKAA O=Cc1ccc(-c2cc(-c3ccc(C=O)cc3)c(-c3ccc(C=O)cc3)cc2-c2ccc(C=O)cc2)cc1 3122044 KYERQSUZHFINIE-UHFFFAOYSA-N 494.546 7.605 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc(-c2cccnc2)nc2ccccc12 6394814 AEFFYONXNYFFAI-UHFFFAOYSA-N 465.534 6.064 0 50 JKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3scc(-c4ccc(C)c(C)c4)c3C(N)=O)c2c1 6456014 PBYGLNRWGKGOFK-UHFFFAOYSA-N 492.604 6.302 0 50 JKAA 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@@]2(C(=O)O)CC[C@H]1C 8221271 JXSVIVRDWWRQRT-UYDOISQJSA-N 488.709 5.033 0 50 JKAA biogenic,in-vivo COc1cc(CN2CCC3(CCC(=O)N3Cc3ccccc3F)CC2)ccc1OCc1ccccc1 12052438 VBUXDAYYDMBRRM-UHFFFAOYSA-N 488.603 5.571 0 50 JKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(Cc1ccc(F)cc1F)C2 12135347 SYAIHRORHCFLPE-QHCPKHFHSA-N 451.513 5.503 0 50 JKAA CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2cccc(-n4nc(C)cc4C)c2)CC3)cc1 12281105 JIIGNUGTUCVLFY-XMMPIXPASA-N 474.630 5.092 0 50 JKAA CC(C)c1ccc(CN(C(=O)c2sc3ccccc3c2Cl)[C@H]2CCS(=O)(=O)C2)cc1 12382967 IDOCFWDRQQVJGN-SFHVURJKSA-N 462.036 5.508 0 50 JKAA CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccccc1C 14086860 CTLSWAWAOXTYSK-DEOSSOPVSA-N 455.945 5.855 0 50 JKAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC[C@@H]3CC=CCC3)cnc2n1C[C@@H]1CCCO1 14741785 IISHNDZGZLWHBU-KNQAVFIVSA-N 488.588 5.022 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2C)cc1 15277279 DIUCYXVTOYEUMJ-UHFFFAOYSA-N 458.587 5.502 0 50 JKAA O=C(OCc1ccccc1)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18246991 AVKNGGQVEJDOCE-FZDFQQAASA-N 485.539 5.440 0 50 JKAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2c(-c3ccccc3)noc2C)C1 19229515 ZHYWVAXMJPHZTB-NRFANRHFSA-N 485.613 5.456 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)sc2c1CC[C@H](C)C2 20562765 IDYNMDALSFXGGN-ZDUSSCGKSA-N 475.039 5.367 0 50 JKAA COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC[C@H]3c3ccc(C)cc3)c2n1 21150705 VUKPBAFVVGUJQE-NRFANRHFSA-N 462.500 5.628 0 50 JKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(F)cc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1 25559664 GVRBNAFMGTXDJF-URXFXBBRSA-N 465.322 5.649 0 50 JKAA C/C1=C\[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC(=O)/C(C)=C/[C@H](C)C[C@H](C)[C@H](Cc2cnco2)OC1=O 35269514 LAJRJVDLKYGLOO-MUIZUDCYSA-N 498.620 5.502 0 50 JKAA Cc1cccc(NC(=O)C(=O)[C@H](C(=O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)c1C 100721369 PISVECFSJKJLAU-LBNVMWSVSA-N 477.516 5.375 0 50 JKAA CCNc1cc(N[C@H]2CC[C@@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1 101499579 YVXCDLCJCIDFHE-AFARHQOCSA-N 456.594 5.370 0 50 JKAA in-vitro CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1 245241760 OIFJLICYMQHUOA-DWACAAAGSA-N 490.556 5.362 0 50 JKAA CCc1ccc([C@](C)(c2ccc(OC(=O)[C@H]3C[C@H]3C)cc2)c2ccc(OC(=O)[C@@H]3C[C@@H]3C)cc2)cc1 252004456 NXQFFRXFDWBLCC-SGTWFMDVSA-N 482.620 6.726 0 50 JKAA CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4OC(=O)[C@]3(CCC4(C)C)CC[C@]21C 253388515 BVJDDPRBYGBPKD-FMJGALOCSA-N 456.711 6.764 0 50 JKAA biogenic C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1cccc(O)c1)CC(=O)O3 254880307 YMBWRXAYJBJLRR-HRAATJIYSA-N 464.514 5.021 0 50 JKAA biogenic Cc1ccc(-c2cc(C(=O)Nc3ccccc3-c3nc(-c4ccc(Cl)cc4)no3)no2)cc1 1857799785 BHIYYOWXQCTKIV-UHFFFAOYSA-N 456.889 6.273 0 50 JKAA COc1ccc([C@@H]2[C@H](C(=O)NCc3ccc4c(c3)[C@@H](C)[C@H](C)O4)CCC(=O)N2c2ccc(C)cc2)cc1 2325873594 MLFJKMDHADQVDS-ODCHSFRRSA-N 498.623 5.689 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(Cc4ccccc4)c4ccccc4)c3n2)cc1 648979 VEMLZYMJEKYITF-UHFFFAOYSA-N 468.507 6.489 0 50 JKAA COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)cc1OC 994795 GWXDYUKRJSELCD-UHFFFAOYSA-N 471.532 5.021 0 50 JKAA O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 1131752 MXKKNKVVWBPXFT-UHFFFAOYSA-N 473.447 5.040 0 50 JKAA O[C@H](COc1ccc2ccccc2c1Br)Cn1c(C(F)(F)F)nc2ccccc21 1154575 BGQVCDLIYSMHOH-AWEZNQCLSA-N 465.269 5.411 0 50 JKAA Cc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2Br)C(Cl)(Cl)Cl)cc1 1187890 ANDPLVWEVUGLPQ-HNNXBMFYSA-N 495.657 5.170 0 50 JKAA COc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1Br 1188577 HRQAUANLHCYTAE-UHFFFAOYSA-N 491.345 5.148 0 50 JKAA COc1ccc(-n2c(SCc3c(F)cccc3Cl)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1801336 SDEBIHBCRJWXFA-UHFFFAOYSA-N 482.024 7.325 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl 2078480 NIRLPYGKPCTRJT-UHFFFAOYSA-N 475.825 5.609 0 50 JKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccccc1C(F)(F)F 2619910 OHEFWXORLAOHTQ-UHFFFAOYSA-N 454.473 6.758 0 50 JKAA COc1cc(NC(=O)CSc2nccc(-c3ccc(OC(F)F)cc3)n2)ccc1OC(F)F 2792303 CNDANWIGTJGOML-UHFFFAOYSA-N 483.443 5.086 0 50 JKAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)N1c2ccccc2Sc2ccccc21 2866521 VYWUUHACXZPFCY-UHFFFAOYSA-N 473.545 6.296 0 50 JKAA C[C@@H](NC(=O)c1cc(-c2ccccc2Cl)nc2ccc(Br)cc12)[C@H]1CCCO1 2867788 UXKIPKDPLCDKFS-LRTDBIEQSA-N 459.771 5.615 0 50 JKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 2876801 KQFQMSWRBPMCHV-UHFFFAOYSA-N 480.771 5.547 0 50 JKAA CCOc1cc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc(OCC)c1OCC 2960309 RVAGZIKUBRATKD-UHFFFAOYSA-N 480.948 6.597 0 50 JKAA COc1cc2nc(-c3cc4c(c(OC)c3)OCCN(C(=O)c3cccs3)C4)cc(C)c2cc1OC 11790510 BENVSBNBMSITQW-UHFFFAOYSA-N 490.581 5.332 0 50 JKAA COc1cccc(CNc2nc(C)c(-c3ccn(CCCc4cccc(C)n4)n3)s2)c1OC 12247765 GABAKFLVACYMJH-UHFFFAOYSA-N 463.607 5.281 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)c(C)c1 13204153 AIMOVIUJRCOSOL-XYGWBWBKSA-N 478.577 5.017 0 50 JKAA O=C(c1cc(-c2ccccc2)nc2ccc(Br)cc12)N1CCN(Cc2cccs2)CC1 13320577 SIYHZHYUIOSNSB-UHFFFAOYSA-N 492.442 5.684 0 50 JKAA O=C(Nc1ccc(-c2ccc(NC(=O)c3cccnc3)c(Cl)c2)cc1Cl)c1cccnc1 16667702 MSSACQLYNYAJEB-UHFFFAOYSA-N 463.324 5.955 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc([C@H]3C[C@H]3c3ccc(Cl)cc3)n2CC)cc1 20214543 ISHLRFQVSIEENH-PMACEKPBSA-N 456.999 5.352 0 50 JKAA COc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N(C)C)cc1 22276374 XASQJTCTRVUNFX-DEDYPNTBSA-N 459.329 5.121 0 50 JKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2)c(O)c1 39959720 VOMBZDZOZNCTBI-HXUWFJFHSA-N 451.548 6.081 0 50 JKAA O=C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 101267757 BCOKOMRFPOGYNZ-IAGOWNOFSA-N 463.748 5.155 0 50 JKAA Cc1cc(=O)c(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c(CC2CCCC2)n1Cc1cccnc1 101928226 HCUCIKFHIHBOGR-BTYSJIOQSA-N 461.650 5.374 0 50 JKAA CCOc1ccc(C2=C[C@@H](c3cccc(Br)c3)n3c(nc4ccccc43)N2)cc1Cl 102486373 CPMQJWOTXGCZPA-QFIPXVFZSA-N 480.793 6.907 0 50 JKAA aggregator O=C(c1ccco1)N1N=C(c2ccsc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 170618444 FKOLSZUHEKXFKD-JOCHJYFZSA-N 470.579 6.247 0 50 JKAA CO[C@H](C(=O)N1N=C(c2cccc(Br)c2)C[C@H]1c1cccc(Cl)c1)c1ccccc1 170620242 GQULVCIEJHDHEH-GOTSBHOMSA-N 483.793 6.168 0 50 JKAA CN(C)[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1cccc(C(F)(F)F)c1 238900511 JBOYBROBOCSHJR-SFHVURJKSA-N 482.300 5.156 0 50 JKAA COc1ccc([C@@H]2CC(=O)Oc3cc4c(c(O)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1O 254382006 VCMBEXOPWDHANP-JXFKEZNVSA-N 494.540 5.029 0 50 JKAA biogenic COc1ccc([C@@H](CC(=O)NCC[C@H](c2ccccc2)c2ccco2)c2cc3c(cc2O)OCO3)cc1 824654872 QZLIAQRIXFYXKS-DNQXCXABSA-N 499.563 5.583 0 50 JKAA biogenic CC(C)C[C@@H](CCO)CNc1cc(C(=O)N2CCC[C@H]2c2cccc(C(F)(F)F)c2F)ccn1 1875360735 IEAWEEFTGCLFLU-UTKZUKDTSA-N 481.534 5.673 0 50 JKAA Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)OCc1ncc(-c2cccc(Br)c2)o1 2325862241 NUIDQTVWPWGBHX-UHFFFAOYSA-N 472.726 5.515 0 50 JKAA CC[C@@H](C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)O)c1cccc(C(F)(F)F)c1 2325876036 IYPYUMJSMCLRBX-PKTZIBPZSA-N 471.475 5.803 0 50 JKAA CCOc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)cc1 976966 VVRHYTIZZPHOMJ-UHFFFAOYSA-N 460.559 5.072 0 50 JKAA CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 1063263 QXHMAJUOYXCETE-UHFFFAOYSA-N 456.951 5.213 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2-c2ccc(Cl)cc2)cc1 1303436 VIKPMQROIBSCEI-UHFFFAOYSA-N 464.978 5.636 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccc3c(c2)OCO3)cc1 1468057 HNOUENOFEOPIKD-UHFFFAOYSA-N 479.945 5.300 0 50 JKAA CCCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1748233 QGHGPIVZNPRJIH-AWEZNQCLSA-N 461.308 5.458 0 50 JKAA O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOc1ccc(Br)cc1 1821067 MJLLKKDTNXQPKL-UHFFFAOYSA-N 455.739 5.558 0 50 JKAA COC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc(C)c1-c1ccc(OC)cc1 2107699 NGFROZAVPFAEPD-UHFFFAOYSA-N 471.578 6.289 0 50 JKAA CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2sc3c(c2c1=O)CCCC3 2394205 PRZWWZSYUVRRSJ-UHFFFAOYSA-N 462.040 5.358 0 50 JKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2Cl)sc2c1CCCCCCCCCC2 2761954 LPZQNQYXOIDUMH-ISLYRVAYSA-N 474.066 7.450 0 50 JKAA CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1OC 2861770 YMKBEWMZQNHBEN-AREMUKBSSA-N 469.537 5.563 0 50 JKAA CC(C)c1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(Cl)c2Cl)n1C 2867003 OQJCPZAIPGIBCF-UHFFFAOYSA-N 492.432 5.157 0 50 JKAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccccc1 2883651 GFKBXWTXAQUQAF-UHFFFAOYSA-N 497.060 6.060 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3cc(Cl)ccc3n2)s1 6284298 JIYDZKJDLGBIKJ-UHFFFAOYSA-N 462.018 6.142 0 50 JKAA CC(C)c1cc(CN(Cc2cc(C(C)C)c(O)c(C(C)C)c2)C2CCCCC2)cc(C(C)C)c1O 8892251 BAFYDGRPFOPAQX-UHFFFAOYSA-N 479.749 8.926 0 50 JKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4Br)c3)nc2c1 9349576 QQPZFOWEIQDYKA-UHFFFAOYSA-N 480.387 5.947 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(C(=O)OCC)cc3)o1)Nc1ccccc1-2 9601840 ZHZDEODKOMCCOM-QHCPKHFHSA-N 488.569 5.981 0 50 JKAA O=C(C[C@@H](c1ccccc1)c1ccco1)NCc1nc(N2CCCC2)c2cc(Cl)ccc2n1 12037142 ITOMQBUSSZFFMU-FQEVSTJZSA-N 460.965 5.315 0 50 JKAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2cccs2)cc1 12411339 MXPRAOZGRGVDQM-QFIPXVFZSA-N 497.617 5.207 0 50 JKAA COc1ccc(CN2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)cc1 14990214 AZRVBURNHTWWMI-VWLOTQADSA-N 467.009 5.537 0 50 JKAA Cc1ccc(NC(C)(C)c2nnnn2[C@@H](/C=C\c2ccc(Cl)cc2Cl)C(C)(C)C)cc1 15636786 ODSQWPVBNDPVBC-IUAWBRRGSA-N 458.437 6.936 0 50 JKAA CC[C@](C)(Nc1ccc(C)cc1)c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 15636794 LIJIUTCRNKZDLS-ARIYQUEDSA-N 472.464 7.326 0 50 JKAA CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1Cc1ccccc1 16286005 YTYQGAGICNMQAA-UHFFFAOYSA-N 472.614 5.604 0 50 JKAA O=C(Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1)c1cccs1 18155685 HDJIKSKBDQFLBW-TXFWVUOCSA-N 477.541 5.364 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1Br 25582612 LNUAZCUFRPLPJV-NZQKXSOJSA-N 487.756 6.493 0 50 JKAA COc1ccc(NC(=O)/C(=C/C=C\c2ccccc2)NC(=O)c2ccc(Br)o2)cc1 97062839 OCMKQGZSRRNXTK-WGAGKNCUSA-N 467.319 5.017 0 50 JKAA COc1cccc2cc([C@H]3CC(c4cccc(Cl)c4)=NN3C(=O)c3ccccc3)c(Cl)nc12 170614119 UZBSSZKHMJVLSU-JOCHJYFZSA-N 476.363 6.542 0 50 JKAA Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1Cl 222248923 JIVWCXVJEPEHHK-RGXZNCPUSA-N 451.953 6.072 0 50 JKAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2ccc3cc(-c4ccc(F)cc4)c(=O)oc3c2)CC1 245328558 VCJHWZHRBGHTHL-UAPYVXQJSA-N 495.547 5.836 0 50 JKAA O=C1C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253413600 VETSKKFGNQCKPB-FQEVSTJZSA-N 478.456 5.859 0 50 JKAA biogenic CCCC(=O)O[C@@H]1C=C2C(Cl)=C[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@]2(C)CC1 254438492 WMNKNTNQPACBNC-DJZYFREWSA-N 477.041 5.895 0 50 JKAA COC[C@@H]1C[C@H]1c1nc(-c2ccc(I)cc2)nn1-c1ccc(SC)cc1 1875348457 RGUCQFOBWRTZIZ-KBXCAEBGSA-N 477.371 5.011 0 50 JKAA O=C(NC1CCCCC1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 647008 CUXJAPINNVFJAB-DLBZAZTESA-N 471.321 5.368 0 50 JKAA Cc1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1 918026 KVMYGLKNSQJQLQ-UHFFFAOYSA-N 473.480 5.370 0 50 JKAA Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1Cl 1065772 VVTTWJMGOMMVLQ-UHFFFAOYSA-N 467.736 6.126 0 50 JKAA CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1093302 IQYVIZJXTLEPLZ-UHFFFAOYSA-N 493.412 5.222 0 50 JKAA COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 1105524 QVEHKODFPHHBGI-UHFFFAOYSA-N 465.962 5.087 0 50 JKAA Cc1cc(C)c(OCC(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2C)c(Br)c1 1173951 UHPRCLDDSPLHEV-UHFFFAOYSA-N 464.363 5.935 0 50 JKAA O=C1S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1c1ccccc1 1206567 SCOHBOHZAPDQLF-JYRVWZFOSA-N 455.127 5.158 0 50 JKAA COc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OC(C)C)c(C)oc3c3ccccc23)cc1 1221131 AMUBHTPCANFWCW-UHFFFAOYSA-N 453.516 5.269 0 50 JKAA aggregator COC(=O)c1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1 2087052 SYWXRDZSTJJJOQ-QFIPXVFZSA-N 490.972 5.774 0 50 JKAA CC[C@H](C)c1ccc([C@H](CC)NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 2108758 SFFKTKUOQXBBQE-SBUREZEXSA-N 492.570 6.737 0 50 JKAA CC[C@@H](OC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)C(=O)c1ccccc1 2578227 PBAGUYCCYNAGNI-XMMPIXPASA-N 474.354 6.483 0 50 JKAA COc1c(F)c(F)c(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(F)c1F 2879998 CZVKIJDILJUELO-UHFFFAOYSA-N 461.234 5.390 0 50 JKAA COc1cc(NC(=O)c2cc(Br)ccc2Cl)ccc1-c1cc2ccccc2oc1=O 2970040 BSCLTMGUPQBCQV-UHFFFAOYSA-N 484.733 6.137 0 50 JKAA COc1c(Cl)cc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)cc1Cl 2981938 MYQJEKOFQVEVDJ-UHFFFAOYSA-N 455.341 6.988 0 50 JKAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 3052021 WVIJRBPNEKEFEZ-HNNXBMFYSA-N 495.657 5.170 0 50 JKAA Fc1cccc(Cl)c1COc1ccc(Cl)cc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 6460653 IWZMCLFAISCUFP-UHFFFAOYSA-N 489.377 8.436 0 50 JKAA c1cc(-c2nc3sc(-c4ccc(OC5CCCC5)cc4)nc3s2)ccc1OC1CCCC1 12374755 ZZGYYOSWNWJJCE-UHFFFAOYSA-N 462.640 7.730 0 50 JKAA CN(C)[C@H](c1ccc(Cl)cc1)c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 12381204 OUWABLOVFHNQBS-JOXUCGNOSA-N 478.855 6.585 0 50 JKAA Cc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)oc3C)nc3c(=O)[nH]cnc32)cc1 12462148 SDJRGEOVOXSBCZ-UHFFFAOYSA-N 463.950 5.326 0 50 JKAA biogenic,in-vitro Cc1[nH]c2ccccc2c1CC(=O)NCc1nc(-c2cccc(NC(=O)c3ccoc3C)c2)oc1C 14879626 NHCNMNNIEPKURN-UHFFFAOYSA-N 482.540 5.452 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCCCC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 15008544 FSNASCJFBDQOTO-HSZRJFAPSA-N 485.074 6.267 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)sc(C)c1C 18210008 IOTFPBCQYBBANL-RDJZCZTQSA-N 492.523 5.651 0 50 JKAA CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c(C(C)(C)CC)c1 19862714 UKKXXBBFBOQNMU-UHFFFAOYSA-N 452.639 5.916 0 50 JKAA O=C(c1ccccc1)[C@H](CCCC[C@@H](C(=O)c1ccccc1)N1CCCCC1)N1CCCCC1 23634462 DZJVYYUUZFCXQS-NSOVKSMOSA-N 460.662 6.022 0 50 JKAA CSc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 137755584 XAFDVTZFXFYEQN-YTFSRNRJSA-N 464.974 5.109 0 50 JKAA C[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)C(=O)Nc1nc(-c2ccccc2)cs1 221950069 XCTLXASGEVWIBF-PLZCCLBXSA-N 489.435 5.414 0 50 JKAA Cc1[nH]c(-c2ccc(-c3ccc(Cl)c(OC(F)(F)F)c3)o2)nc1-c1ccc(Br)cc1 238854266 NFMHIBHUUDUCFG-UHFFFAOYSA-N 497.698 7.627 0 50 JKAA CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 245324840 AHVAHEGIIFNXEB-UBFVSLLYSA-N 476.960 5.570 0 50 JKAA CC(=O)OC1=C2C(=CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@H](C)OC(C)=O)[C@]2(C)C1 254401885 BTYALRODHXHJKS-SOSHGLCVSA-N 458.595 5.260 0 50 JKAA O=C(CCSc1ncc(C(F)(F)F)cc1Cl)Nc1cc(-c2ccc(Cl)cc2)n[nH]1 261495054 ZPSGNVGKWOKSQA-UHFFFAOYSA-N 461.296 5.918 0 50 JKAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCCC[C@H]4c4cc5ccccc5[nH]4)c3)cc21 475232311 MKCIZGQEKWMTKU-QHCPKHFHSA-N 451.530 5.190 0 50 JKAA Cc1cc(N2C[C@H]3CCN(C(=O)CC45CCC(CC4)C5(C)C)CC[C@H]3C2)nc(C(C)(C)C)n1 1875337873 ICOMGZRRFHWWPI-MUABAYHSSA-N 452.687 5.364 0 50 JKAA CCn1ncc2c(C(=O)N(Cc3ccccc3Br)c3cncc(C)c3)cc(C3CC3)nc21 1875346689 LUJHWZQRXSZLBT-UHFFFAOYSA-N 490.405 5.642 0 50 JKAA Cc1cnc(C(=O)N2CCN(C(=O)c3cc4ccccc4cc3F)C[C@H]3CCCC[C@H]32)cc1C 2325871245 DMMCJFWQEWHART-ATIYNZHBSA-N 459.565 5.148 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)n1 884560 MGHXJXBERGWBSA-FPOVZHCZSA-N 480.494 5.349 0 50 JKAA CCc1ccc(NC(=O)[C@H](C)Oc2ccc(C(=O)Nc3ccc(OC)c(Cl)c3)cc2)cc1 937771 RNZCQGORSBNNIA-INIZCTEOSA-N 452.938 5.569 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc2cccc(OC)c2o1 1111815 HFTFCHIUVPUSEU-UHFFFAOYSA-N 477.373 5.757 0 50 JKAA Cc1ccc(N2C(=O)N=C(O)[C@@](CCc3ccccn3)(Cc3cccc(Cl)c3Cl)C2=O)cc1 1131721 XUHOHQAVMURDHW-RUZDIDTESA-N 482.367 5.982 0 50 JKAA Cc1cccc(Oc2ccc(NC(=O)C3CCC(N4C(=O)c5ccccc5C4=O)CC3)cc2)c1 1148398 IWBKQAXMMDYLIN-UHFFFAOYSA-N 454.526 5.581 0 50 JKAA Cc1oc2cc(OCC(=O)OCc3ccccc3)ccc2c(=O)c1-c1nc2ccccc2s1 1168222 OCHCLLFTXPGDAJ-UHFFFAOYSA-N 457.507 5.500 0 50 JKAA biogenic COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1C 1182846 KDVYCITXGMJVHG-UHFFFAOYSA-N 468.538 5.487 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(C(=O)Nc3cccc(NC(=O)c4ccccc4C)c3)o2)cc1 1207217 YGDXTLSTWYOEDJ-UHFFFAOYSA-N 468.509 5.936 0 50 JKAA O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccccc2Cl)nc2ccc(Br)cc12 2103445 VGMUCYBYAHPSKW-UHFFFAOYSA-N 486.196 6.901 0 50 JKAA COC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)cc1 2108672 OCYPBFLIIZVXKP-UHFFFAOYSA-N 499.592 5.602 0 50 JKAA CC(C)OP(=O)(OC(C)C)[C@H](Nc1ccc(Br)cc1)c1c[nH]c2ccccc12 2464398 WMCDKHWANXGSHL-NRFANRHFSA-N 465.328 7.084 0 50 JKAA CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2-c2ccccc2)cc1 2544809 PVJXRIMPACPPDQ-UHFFFAOYSA-N 462.550 5.511 0 50 JKAA CCCOc1cccc(-c2cc(C(=O)Nc3sc(CCC)cc3C(=O)OC)c3ccccc3n2)c1 2758865 FPDUIWLTKWZSOK-UHFFFAOYSA-N 488.609 6.744 0 50 JKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3F)c3ccccc3n2)c1 2767909 PNYDPEVZVWCELV-UHFFFAOYSA-N 470.422 6.329 0 50 JKAA CC(C)COc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1 2837953 WSNHQBRMQIJWAS-UHFFFAOYSA-N 482.005 5.754 0 50 JKAA aggregator COc1cc2c(-c3ccccc3OC)nc3c(c(-c4ccccc4)nn3-c3ccccc3)c2cc1OC 2934753 DSYJIKLABVGREZ-UHFFFAOYSA-N 487.559 6.934 0 50 JKAA COc1ccc2ccccc2c1[C@H]1Nc2ccccc2-c2nnc(SCc3ccc(C)cc3)nc2O1 2977962 RSRMOZGNMJYZQM-MHZLTWQESA-N 492.604 6.804 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccccc1Cl 2982629 VTILAKKJQAMQDU-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Br)cc2)cc1 3001971 FXZWBKBPWDAAER-UHFFFAOYSA-N 491.385 5.481 0 50 JKAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 3053000 WVIJRBPNEKEFEZ-OAHLLOKOSA-N 495.657 5.170 0 50 JKAA O=C(O)c1cccc(Oc2ccc(Oc3ccc4c(c3)C(=O)N(c3ccccn3)C4=O)cc2)c1 3144058 ZDTGIQYQWRFVRH-UHFFFAOYSA-N 452.422 5.165 0 50 JKAA COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1CC1CCCCC1 11784866 SQOOSHASQLJBCX-QPPBQGQZSA-N 478.662 5.003 0 50 JKAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)[C@H](C)c3cccs3)c21 11786596 VQROYMAZMVFFBN-QGZVFWFLSA-N 468.623 5.096 0 50 JKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 12374997 SNFVRMZMUKFKNJ-UHFFFAOYSA-N 494.970 6.076 0 50 JKAA COc1ccc(C2=NN(c3ccccc3)[C@H](c3cn(-c4ccccc4)nc3-c3cccnc3)C2)cc1 12558328 DLIPGZIGVJGYEK-LJAQVGFWSA-N 471.564 6.299 0 50 JKAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccsc3)cnc2n1CCc1c[nH]c2ccccc12 14747696 QSWMULGEWVBGMZ-UHFFFAOYSA-N 487.585 5.179 0 50 JKAA Cc1nc(C)c(C(=O)N2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)s1 15001635 WEIJJICFIPHQGL-MHZLTWQESA-N 484.621 5.660 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c(OC)c1 15016260 ZFQWCGXFMRROEK-HSZRJFAPSA-N 458.543 5.351 0 50 JKAA Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C)N2C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 20606161 WWIGFOIFFCLXRP-SJKOYZFVSA-N 474.512 5.053 0 50 JKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 25576283 AIGWYVWIPQQCEG-RBBKRZOGSA-N 474.185 6.998 0 50 JKAA COc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(F)cc3)=NN21 25582514 RVINDEQAKUKWDI-NZQKXSOJSA-N 487.756 6.493 0 50 JKAA Brc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1cccs1)O2 25901660 WCZGWZLADYMLCP-ZJSXRUAMSA-N 461.384 6.906 0 50 JKAA COc1ccccc1CN(C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 55358935 CZLOXWUIVPNWNH-UHFFFAOYSA-N 466.010 5.249 0 50 JKAA COC(=O)c1ccc(CN2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)cc1 67713864 SWNKDBZHOPXFFC-UHFFFAOYSA-N 454.526 5.092 0 50 JKAA Brc1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1 91296939 NRTDFHUSNYJENJ-UHFFFAOYSA-N 479.997 7.071 0 50 JKAA O=C1[C@H]2C[C@@H](c3ccccc3)CC[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 226395984 YVSVXKPWJPJXJM-WTOYTKOKSA-N 466.364 6.859 0 50 JKAA Fc1ccccc1C1=NN2[C@H](C1)c1ccccc1OC21CCN([C@H]2CCCc3ccccc32)CC1 245255123 FUFWQEOWCIULRS-WUFINQPMSA-N 467.588 6.239 0 50 JKAA O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253413184 UBTDYWNWIBWLHO-INIZCTEOSA-N 486.863 5.366 0 50 JKAA biogenic CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253497600 WLNARFZDISHUGS-AJQZVMMZSA-N 486.737 7.804 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@@H]3CC[C@]12C 254294897 QNCSSTYPDRITJP-VGCPWFFWSA-N 491.760 8.648 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]4[C@@]34CC[C@]2(C1)O4 257350464 XQOKXGRKPAHQGL-XSUNDOLRSA-N 456.711 7.481 0 50 JKAA CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257356230 GXZZYWJQQLFOLH-SSVVFLFLSA-N 498.836 9.576 0 50 JKAA COc1ccc([C@H](CC(=O)NCc2cccc3[nH]ccc23)c2ccc3cccnc3c2O)cc1 1776111872 VOALUUOTVVTXFP-DEOSSOPVSA-N 451.526 5.269 0 50 JKAA O=C(CN1CCC[C@H]1Cc1ccc2ccccc2c1)N1CCc2sccc2[C@H]1c1cccs1 1875352610 NBVTUBHCIXALSE-FIPFOOKPSA-N 472.679 6.144 0 50 JKAA Cc1ccc(Nc2nc(-c3ccc(Br)cc3)nc(O)c2NC(=O)c2ccc(C)cc2)cc1 2050025101 SWUAVUSGWLUFGD-UHFFFAOYSA-N 489.373 6.224 0 50 JKAA O=C(NCC(F)F)[C@@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)C1CCCCC1 2325826980 RBFRVXPPJGEAMR-AREMUKBSSA-N 489.651 5.256 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)n1 1060002 KIUCHKQIYQOJFN-UHFFFAOYSA-N 476.462 5.221 0 50 JKAA Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 1143342 HILKZKZFYGJYTJ-UHFFFAOYSA-N 456.493 5.309 0 50 JKAA CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)ccc3Cl)nc2c1 1183050 BKRHELRASKERGC-UHFFFAOYSA-N 495.988 5.855 0 50 JKAA CC[C@]1(C)Cc2c(sc3nc(SCCc4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 1818026 GZTOQIFYWHQPHN-AREMUKBSSA-N 462.640 6.023 0 50 JKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)C(c1ccccc1)c1ccccc1 2052322 IDAXDKQLKGDKBF-UHFFFAOYSA-N 454.982 7.387 0 50 JKAA CC(C)(C)c1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2504872 HMXGIEACFDMWQS-OAQYLSRUSA-N 457.570 5.909 0 50 JKAA in-vitro COc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)c(OC)c1 2823964 YRAPZSBQKQEJFS-QHCPKHFHSA-N 492.988 6.005 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)c(C)c1 2862573 HWOXVGWFLPNEBA-UHFFFAOYSA-N 489.666 5.733 0 50 JKAA CCc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCOC(C)C)cc1 2961954 AJYIULBJYWYAIQ-UHFFFAOYSA-N 495.670 5.720 0 50 JKAA O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1CCOCCOc1ccccc1F 3000412 CNRWFXPHCJCJNK-UHFFFAOYSA-N 473.331 5.605 0 50 JKAA CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 3054813 YHJLHWNJZIEBNI-OSPJQRDGSA-N 484.658 5.416 0 50 JKAA CCOC(=O)c1c(N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 3066913 FHCJOIMDMJCBBD-HXUWFJFHSA-N 489.852 5.650 0 50 JKAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc(C)cc3C)CC2)N(C)C(=O)CC(C)C)c1 11840982 YCUXIBRHEQLHPF-MHZLTWQESA-N 464.650 5.280 0 50 JKAA O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCC12CC3CC(CC(C3)C1)C2 12374702 CSMDTVNCSSSZLE-UHFFFAOYSA-N 479.543 5.726 0 50 JKAA CO[C@H]1[C@H](NC(=O)c2cccc(F)c2)c2ccccc2C12CCN(Cc1ccc(O)c(Cl)c1)CC2 14888968 HYHPIXHTTCIPGQ-FTJBHMTQSA-N 494.994 5.218 0 50 JKAA CCOc1ccccc1CN1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 14957535 WLHWVCFXNAWMDG-LJAQVGFWSA-N 483.656 5.608 0 50 JKAA Cc1nc(C(=O)N2CCOc3c(cc(-c4cccc(Cl)c4)cc3OC[C@@H]3CCCCO3)C2)cs1 14983222 WOMSFTANYNQFAU-QFIPXVFZSA-N 499.032 5.755 0 50 JKAA Cc1c(C(=O)N[C@H](C)c2nnc(SCCOc3ccc(F)cc3)n2C)[nH]c2ccc(Cl)cc12 15072516 DQJMOAOYNSYEGX-CQSZACIVSA-N 487.988 5.059 0 50 JKAA COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)NCc2ccccc2)c2ccccc2)cc1 16213560 GWMLDJKMXKCRKD-NHFJDJAPSA-N 462.549 5.805 0 50 JKAA O=C(Nc1nnc(CCCOc2ccc(Cl)cc2Cl)s1)Nc1ccc(Cl)cc1Cl 17179738 AVMIWEOAYXCETK-UHFFFAOYSA-N 492.215 6.807 0 50 JKAA CCc1ccc([C@@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)cc1 20192261 UJKAVHDIZIVDFI-IBGZPJMESA-N 459.518 6.460 0 50 JKAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1[C@H]1C[C@@H]1c1ccc(Cl)cc1 20214140 GNWTYLBWHSENOD-MOPGFXCFSA-N 461.418 5.284 0 50 JKAA c1csc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@@H]3CCOC3)C2)c1 67649515 BPJWHPALPVUNFY-HXUWFJFHSA-N 463.624 6.192 0 50 JKAA [O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 144763934 LNLJHGXOFYUARS-OAQYLSRUSA-N 482.853 5.242 0 50 JKAA investigational CCOc1cccc2cc([C@H]3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc12 170614102 PMMILBHGRMASNT-HXUWFJFHSA-N 481.961 5.420 0 50 JKAA Cn1c(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)nnc1C1CC1 229418328 GOXQWYJSUZAYLF-SJCKNBAMSA-N 495.699 5.731 0 50 JKAA O=[N+]([O-])C1=Cc2cc(Br)cc(Br)c2O[C@H]1c1ccc(Br)cc1 230840593 CYEGQBKPPSAVKF-HNNXBMFYSA-N 489.945 5.725 0 50 JKAA CCOC(=O)CN1[C@H](c2ccc(F)cc2)Nc2ccc(Br)cc2[C@H]1c1ccccc1 239302826 FPQZZXHRAVDBNB-DNQXCXABSA-N 469.354 5.667 0 50 JKAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(OCc4ccccc4)cc3)[C@H]2C(=O)N1c1ccccc1 245310781 KPTSLMXGOYHPKY-JCYYIGJDSA-N 476.532 5.317 0 50 JKAA N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1c1ccc2c(c1)OCCO2 252540353 PEKRDUMLEOHYNL-UHFFFAOYSA-N 470.348 5.110 0 50 JKAA Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(C)c1C(=O)Nc1ccc(Oc2ccccc2)cc1 261495017 KZGJVBMJTJSNEJ-UHFFFAOYSA-N 486.881 6.601 0 50 JKAA COc1cccc(-c2nc(-c3cc(C)n(Cc4cccnc4)c3C)[nH]c2-c2oc(C)cc(=O)c2O)c1 1776111878 VRGXATPQPJNNKW-UHFFFAOYSA-N 482.540 5.248 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 1857524390 CZCROZIJKBXZDP-HDYFBBECSA-N 456.667 6.285 0 50 JKAA O[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC[C@H](Cc2ccc(Cl)cc2)C1 1875358384 UHDUVACHFHODSM-JIPXPUAJSA-N 486.002 6.040 0 50 JKAA COC[C@H](C)n1nc(-c2ccc(N3CCC(O)CC3)cc2)nc1[C@H](C)Oc1ccc2ccccc2c1 2325839742 CSZUEKPPWXTEGI-SFTDATJTSA-N 486.616 5.407 0 50 JKAA O=C(Nc1cccc(-c2ccc(O)nn2)c1)c1ccc(-c2cccc(OC(F)(F)F)c2)s1 2325853823 CSPHDHIWJODEHJ-UHFFFAOYSA-N 457.433 5.729 0 50 JKAA O=C(c1ccc(CSc2nc3ccccc3s2)cc1)N1CCO[C@@H]2c3ccccc3OC[C@@H]21 2325862362 RDLJXQVQVVVQJI-XUZZJYLKSA-N 474.607 5.563 0 50 JKAA Fc1ccc(Oc2ccc(NCc3ccc(-c4c(F)cccc4F)o3)cc2)cc1Br 2325878517 SAGDZGKGOPHDNS-UHFFFAOYSA-N 474.276 7.531 0 50 JKAA O=C(NCCc1ccccc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 648188 PWSTZDFXSVDCHK-HKUYNNGSSA-N 493.327 5.278 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(C(F)(F)F)c4)c3n2)cc1 845033 FYCXEQCPALXQMG-UHFFFAOYSA-N 480.368 5.695 0 50 JKAA CC(=O)N1c2ccccc2[C@H](N(C(=O)COc2ccc(Cl)cc2Cl)c2ccccc2)C[C@H]1C 854352 YGCVMDOOYYHPFZ-MZNJEOGPSA-N 483.395 6.292 0 50 JKAA CCOc1cc(-c2nc3c(c(CC)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)ccc1O 857661 UZYKOHRWQAATGI-UHFFFAOYSA-N 469.541 5.925 0 50 JKAA O=C(Nc1ccc2c(c1)S(=O)(=O)c1cc(NC(=O)c3ccc(F)cc3)ccc1-2)c1ccc(F)cc1 865404 XVLKOUMSQHHPOT-UHFFFAOYSA-N 490.487 5.283 0 50 JKAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1 2052347 LWWZZQQNTMXGOB-UHFFFAOYSA-N 483.952 6.201 0 50 JKAA CC(C)(C)c1cc(-c2cc(Br)c(O)c(C(C)(C)C)c2)cc(Br)c1O 2666591 VDYANGBPOVDLEB-UHFFFAOYSA-N 456.218 6.885 0 50 JKAA Cc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4ccn(Cc5ccc(F)cc5)n4)c3N2)cc1 2730254 VUVWNKVLIGXXFK-NHCUHLMSSA-N 480.494 5.191 0 50 JKAA CCOC(=O)c1ccc(N[C@@H](CC(=O)c2ccccc2)c2ccc(Br)cc2)cc1 2818486 FMPUYRPBAUUUKO-QFIPXVFZSA-N 452.348 6.052 0 50 JKAA O=c1cc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)c2ccccc2[nH]1 2876237 UDEPALKTPVXBFR-UHFFFAOYSA-N 471.607 5.460 0 50 JKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1)c1cccc2c(Br)cccc12 2982876 LPJWQONSNAXVIB-UHFFFAOYSA-N 493.744 7.022 0 50 JKAA COC[C@H](C)Oc1cccc(CN(Cc2ccncc2)S(=O)(=O)c2cccc3ccccc23)c1 11913333 KYBHEWXSGRUNLF-NRFANRHFSA-N 476.598 5.040 0 50 JKAA O=C(c1cccc(Cl)c1)N(Cc1ccc(OCCN2CCCCC2)cc1)Cc1ccccn1 12052860 IWRCUWRKBRGYTF-UHFFFAOYSA-N 464.009 5.442 0 50 JKAA CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1 12855008 BQFWCHJBSMQNRE-UHFFFAOYSA-N 478.807 6.301 0 50 JKAA COc1ccc(CN2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)c(Cl)c1OC 14986930 AJUBIPMDWXZTQX-JOCHJYFZSA-N 453.966 5.028 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2nccs2)CC1 15001819 HHGFNEMIDKCGLG-SANMLTNESA-N 488.657 5.431 0 50 JKAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25558736 OQASNFYMODGQDL-LITSAYRRSA-N 464.952 6.760 0 50 JKAA COC(=O)c1sc2nc(CN(C)[C@H](C)c3nc(C)cs3)ccc2c1NC(=O)c1ccccc1 55324874 HMHWGUAKDJTDMM-OAHLLOKOSA-N 480.615 5.293 0 50 JKAA CCOc1cccc([C@H]2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2C(C)=O)c1 170614147 MNKQRVWCIVKIJQ-RUZDIDTESA-N 485.971 6.357 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccncc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1OC 239297259 DUXHASAXTAZXLM-XXBNENTESA-N 456.329 5.648 0 50 JKAA Cc1ccc(-c2c([C@@H]3c4ccccc4C(=O)N3Cc3c[nH]c4ccccc34)c3ccccc3n2C)cc1 334163136 MHNOPXMJTGVMRY-YTTGMZPUSA-N 481.599 7.380 0 50 JKAA CCOC(=O)c1[nH]c2ccccc2c1-c1nc(-c2cccc(OC)c2)c(-c2oc(C)cc(=O)c2O)[nH]1 1848443448 SNYYZQIZCMLFFD-UHFFFAOYSA-N 485.496 5.045 0 50 JKAA CC(C)(NC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1)c1ccc(C(F)(F)F)cc1 1875280327 UBZUVEFLVAVQKE-UHFFFAOYSA-N 470.904 5.846 0 50 JKAA COc1ccc(COc2cc(C)cc(-c3ccc4c(c3)OCO4)c2OCc2ccccc2)c(OC)c1 1875376450 XCVANBSXRYDFIV-UHFFFAOYSA-N 484.548 6.566 0 50 JKAA O=C(Nc1ccccc1)[C@H](c1ccccc1)N1CC[C@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1 2325827220 ZNWIGIBYNPNGKW-OFVILXPXSA-N 493.489 5.017 0 50 JKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3ccccc3Br)cc12 623894 MRMIOMHUNNRHLW-UHFFFAOYSA-N 454.114 5.632 0 50 JKAA biogenic O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)Nc1ccc(F)c(Cl)c1 1100453 NORCMVYJPKXDLY-UHFFFAOYSA-N 453.351 5.635 0 50 JKAA COc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1 1108564 NYEAFMCLKVXNHR-UHFFFAOYSA-N 450.498 5.437 0 50 JKAA Cc1ccc(-c2ccccc2NC(=O)CSc2nnc3c(n2)-c2cccc4cccc-3c24)o1 1143661 MWTMRUSFOBKPJE-UHFFFAOYSA-N 450.523 5.971 0 50 JKAA Cc1ccc(-c2csc3ncn([C@@H](C)C(=O)OCc4ccccc4Cl)c(=O)c23)cc1C 1778482 NFTSBKDIUNLCFI-INIZCTEOSA-N 452.963 5.700 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCc3ccc(Cl)cc3)cc12 1799051 BHGZVDNWQRELQR-UHFFFAOYSA-N 485.761 7.271 0 50 JKAA biogenic O=C(N[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2560906 SYOBJKCXNRQOGA-MUUNZHRXSA-N 491.543 5.452 0 50 JKAA in-vitro Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccc(COc2cccc(Br)c2)cc1 2749526 GATDNMZVWXGMCP-UHFFFAOYSA-N 490.401 6.142 0 50 JKAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1 2835437 DNIRTZFBYNKFAT-UHFFFAOYSA-N 462.369 5.265 0 50 JKAA C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc(Cl)cc2Cl)n1C 2859265 XIILXVFRYFAFEJ-LLVKDONJSA-N 455.798 5.559 0 50 JKAA Cc1ccc2nc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)sc2c1 2864924 FPESIYVZTLKGIY-IBGZPJMESA-N 450.564 5.161 0 50 JKAA biogenic CCn1c(Sc2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)nnc1-c1cccnc1 8952192 FERUYTONSNVDTC-UHFFFAOYSA-N 459.962 5.673 0 50 JKAA Cc1ccc(CCC(=O)N2CCOc3c(cc(-c4ccccc4C)cc3OC[C@H]3CCOC3)C2)cc1 12037083 SKVQHDHBZBDJEK-VWLOTQADSA-N 485.624 5.740 0 50 JKAA O=C(Nc1ccc(N2CCC(N[C@@H](c3ccncc3)c3ccc(Cl)cc3)CC2)cc1)C1CCCC1 12190129 WLOMLXCZAOHSIK-MUUNZHRXSA-N 489.063 6.212 0 50 JKAA CC(=O)Nc1cc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)ccc1Cl 12379571 LKKWMZLGNGPVLR-UHFFFAOYSA-N 452.508 5.713 0 50 JKAA COc1cc(OC)cc(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(C3CCCCC3)cc2)c1 12418255 HHHHRHFMOGAUDC-UHFFFAOYSA-N 499.529 7.815 0 50 JKAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2sccc2Cl)CC1 14992160 RZTJBBGWJVZBEO-QHCPKHFHSA-N 489.060 5.178 0 50 JKAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCC[C@@H]1c1cccc(F)c1 15671030 VQJKLDZRZFWBBL-QGZVFWFLSA-N 460.456 5.593 0 50 JKAA CCOc1ccc(-c2noc(CCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1OC 16475285 GLYRLZSLJWFZBI-UHFFFAOYSA-N 469.847 5.387 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)sc(C)c1C 20343212 ZUANCJVUFCBUEL-UHFFFAOYSA-N 451.935 5.667 0 50 JKAA Cn1c(NC(=O)c2cc(-c3cccc(Br)c3)nc3c(Cl)cccc23)nc2ccccc21 20428300 DDPCICIFAYMLHT-UHFFFAOYSA-N 491.776 6.457 0 50 JKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20604000 AGWZHXWXJLSOMM-UHFFFAOYSA-N 498.313 6.444 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccs2)cc1OC 25579217 PVAVBQFUYHIDFC-HTAPYJJXSA-N 461.370 6.314 0 50 JKAA CSc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 216292809 QNLPEBIMOMVAJU-FVCGPZGOSA-N 492.038 5.360 0 50 JKAA CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257358450 UOLJGJFAVGOXAH-LGIFDOLUSA-N 458.771 8.676 0 50 JKAA Fc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccccc5OCc5ccccc5)no4)c3CO2)cc1 263618517 UDXBSOKLCKXKOA-DEOSSOPVSA-N 468.488 5.590 0 50 JKAA O=C(Nc1ccc(Nc2ncccn2)cc1)c1ccc(-n2nccc2-c2ccc(F)cc2)cc1 1875334750 COUXEPJUPQAKLR-UHFFFAOYSA-N 450.477 5.464 0 50 JKAA O=C(CCCNC(=O)[C@H]1CC=CCC1)N[C@@H](Cc1ccccc1)c1cc(Cl)cc(Cl)c1 1875347511 WKHKACIEDOREHK-CVDCTZTESA-N 459.417 5.646 0 50 JKAA Cc1cccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc(Br)cc4)cc3)s2)c1 2050024861 DSBNANNPMPQKSS-UHFFFAOYSA-N 466.360 6.321 0 50 JKAA C[C@@H](NC(=O)c1cc(Cc2ccccc2)ccc1O)c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1 2325852352 ARNAIQLRJAIPFR-LJQANCHMSA-N 475.552 5.321 0 50 JKAA COC(=O)c1ccc(-c2nc(COC(=O)C(F)(F)c3cccc4ccccc34)cs2)cc1 2325852754 RFVGSTYSHSEBSO-UHFFFAOYSA-N 453.466 5.585 0 50 JKAA C[C@H](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)C1CC2(CCC2)C1 2325862377 RRPFGHWDFXSJHV-IBGZPJMESA-N 451.574 5.240 0 50 JKAA Cc1ccc(-c2nc3cc(F)ccc3n2C(C)C)cc1NC(=O)CCC(=O)c1cccc2ccccc12 2325877491 SDFCPPMEDSINQG-UHFFFAOYSA-N 493.582 7.487 0 50 JKAA Cc1ccc(N2CCOC2=O)cc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 2332237390 DLFFNGZNCBGVIV-ZRDIBKRKSA-N 470.554 5.518 0 50 JKAA O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)C(c1ccccc1)c1ccccc1 724382 CAPAROQOVXCWCD-UHFFFAOYSA-N 464.550 5.535 0 50 JKAA Cc1cc2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2c2ccccc12 947693 WUUZLGNJCQSGLQ-UHFFFAOYSA-N 450.873 5.594 0 50 JKAA COc1ccc(C(=O)COc2ccccc2N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 1154081 MZRSKZLDLUFWEQ-UHFFFAOYSA-N 456.281 5.064 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 1199244 ZGCCIIPQEYRTAR-UHFFFAOYSA-N 479.385 5.221 0 50 JKAA COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1ncnc2sc3c(c12)CCC3 1803370 BFBZKHGYTKTWBH-UHFFFAOYSA-N 499.614 5.565 0 50 JKAA O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 2386918 PGIMVGROPOKRNA-QFIPXVFZSA-N 456.325 5.528 0 50 JKAA in-vitro COc1ccccc1OC(=O)N[C@@]1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1 2689707 AIGMDWCTULVKHE-FQEVSTJZSA-N 460.741 5.577 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3)oc2c1 2814040 FCEBWBMMNNYVDZ-UHFFFAOYSA-N 456.354 6.237 0 50 JKAA C[C@@H](Oc1cccc(NC(=O)c2ccc(Br)cc2)c1)C(=O)c1cccc(Cl)c1 2845558 KUSROPGEUSQVTO-CQSZACIVSA-N 458.739 6.005 0 50 JKAA CSc1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 2851683 YJCOOJPNQVDMJE-UHFFFAOYSA-N 494.560 5.570 0 50 JKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 2876436 USBYTACVKLPFPI-UHFFFAOYSA-N 460.506 5.745 0 50 JKAA O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1CCCCOc1ccc(F)cc1 2987710 JYKMMNOHVKKKGC-UHFFFAOYSA-N 467.338 5.824 0 50 JKAA CC(=O)c1c(CN(C)C23CC4CC(CC(C4)C2)C3)nc2n(Cc3ccccc3)c3ccccc3n12 3833073 WYTXTYXFZLUVRR-UHFFFAOYSA-N 466.629 5.941 0 50 JKAA O=C1N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)N1Cc1ccc(Cl)cc1 6975282 GCNKZAVKSFRHFH-WOJGMQOQSA-N 457.711 5.455 0 50 JKAA CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)Cc2ccc(-c4ccccc4)cc2)CC3)cc1 12051895 KHFAKSRIRRNUJI-AREMUKBSSA-N 470.638 5.885 0 50 JKAA O=C(CC1CCCC1)Nc1cccc(N2CCC(N[C@H](CCn3ccnc3)c3ccccc3)CC2)c1 12246233 NIVHPRIXOIDZBZ-GDLZYMKVSA-N 485.676 5.792 0 50 JKAA CCc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccc(Cl)c(C)c3n2)cc1 20212686 IFKFRFCTOFFXIT-UHFFFAOYSA-N 488.006 6.528 0 50 JKAA O=C(CN1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1)Nc1ccc(Cl)cc1 20478408 KJDPWUJXPZMIPT-UHFFFAOYSA-N 482.820 5.258 0 50 JKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3nn(Cc4c(F)cccc4Cl)cc3Cl)sc21 20616154 QPGKVQCIYCNQQK-UHFFFAOYSA-N 492.285 5.597 0 50 JKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)c1 20617736 IESKMAVCEHKWJS-UHFFFAOYSA-N 454.889 5.160 0 50 JKAA C1COC23CCCCC2(CCCC3)OCCOCCOC23CCCCC2(CCCC3)OC1 25725935 ISSCXMQDZJDLSO-UHFFFAOYSA-N 450.660 5.724 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(Br)cc1)O2 36372913 UXDSATGWDPNBSY-RBBKRZOGSA-N 474.185 6.998 0 50 JKAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1ccc(C(C)C)cc1 55120459 VDEMOIVQPOJHHG-SQHAQQRYSA-N 456.586 5.023 0 50 JKAA Cc1cc(Cl)ccc1NC(=O)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@H]1OC(=O)c2ccccc21 100721665 JCMZHKDSHQCMEQ-SQHAQQRYSA-N 497.934 5.720 0 50 JKAA Cc1nc(-c2cccc(Cl)c2)n(Cc2nc(-c3ccc(OC(C)C)cc3)oc2C)c(=O)c1CCO 169754405 IUBLJKGORQWLSV-UHFFFAOYSA-N 493.991 5.206 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Br)cc4[C@H]3C2)cc1OC 248141840 SOGKPPIQHGASKD-YKSBVNFPSA-N 465.347 5.709 0 50 JKAA O=C1C[C@H](c2coc3ccccc3c2=O)c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263584845 BNLMVRREGMKIHN-QGZVFWFLSA-N 454.409 5.147 0 50 JKAA biogenic NS(=O)(=O)c1ccc(-c2ccc([C@@H]3CC(=O)Nc4cccc5c4c3cn5Cc3ccccc3)o2)cc1 263586346 SUZPGNHYYZKAJP-OAQYLSRUSA-N 497.576 5.071 0 50 JKAA biogenic COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)n2)cc1 1857799216 RIGXYTOANYJQJE-LPHOPBHVSA-N 458.345 5.942 0 50 JKAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@H]1CN(Cc2ccccc2)C2(CCC2)C1 2325850170 OCHZNPZPFQMWBS-HSZRJFAPSA-N 490.007 5.306 0 50 JKAA O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1nc(-c2cc3cc(Cl)ccc3o2)cs1 2325853705 ZTTARPDZJGWRSR-UHFFFAOYSA-N 466.872 5.552 0 50 JKAA CN(c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 1110641 LIEKCBXARSUJLW-UHFFFAOYSA-N 469.777 5.724 0 50 JKAA COc1ccc(CCCC(=O)Nc2ccc(I)cc2C(C)C)c(C)c1 1152488 MVNSMSPOUAXPJC-UHFFFAOYSA-N 451.348 5.693 0 50 JKAA Cc1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1NC(=O)c1ccco1 1206129 QDOVKKULZVHDHK-UHFFFAOYSA-N 455.297 6.659 0 50 JKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1I 1213803 PQPVEYXEOOLRCV-UHFFFAOYSA-N 473.097 5.814 0 50 JKAA COC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)sc(C)c1C 1803303 UXDFWFBLCBATQT-UHFFFAOYSA-N 461.634 5.074 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cc(I)ccc1Cl 1853278 ZZNJELWTSKKGLZ-UHFFFAOYSA-N 494.682 5.816 0 50 JKAA Cc1c(CC(Cl)(Cl)Cl)c2c(n1-c1cc(C(F)(F)F)ccc1Cl)CC(C)(C)CC2=O 2191874 IBBVOZRYPSEHKV-UHFFFAOYSA-N 487.176 7.526 0 50 JKAA CCOC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1 2281843 NVTKHMHPJCZVBD-QHCPKHFHSA-N 483.793 6.149 0 50 JKAA O=C(OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1ccccc1C(=O)c1ccccc1 2863198 GQCNLFJUAVVAHB-UHFFFAOYSA-N 470.546 5.249 0 50 JKAA CC(C)C(=O)N[C@@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 3137626 JYHFOPCCUZABLK-NSHDSACASA-N 471.159 5.114 0 50 JKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1CSc1ccccn1 8666255 JLIDRSTVUFGYHF-HHHXNRCGSA-N 467.594 6.149 0 50 JKAA aggregator COc1ccc([C@H]2Nc3ccc(Br)cc3[C@H](c3ccccc3)N2CC(=O)O)cc1 8892470 YKYQAINIKBCLTM-GOTSBHOMSA-N 453.336 5.058 0 50 JKAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2Cl)CC1 9355144 BIXDMQYJSIXARM-UHFFFAOYSA-N 492.019 5.620 0 50 JKAA COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1 9462828 GHPLSOAYGOWYSA-RPWUZVMVSA-N 487.357 5.262 0 50 JKAA O=C([C@H]1CC12CCN(Cc1cccc(Oc3ccccc3)c1)CC2)N1CCc2ccccc2C1 12051550 QGOPICOYXGDVHU-MUUNZHRXSA-N 452.598 5.666 0 50 JKAA O=C(c1ccc(CN2CCCCC2)cc1)N1CCC[C@H](c2ncncc2-c2ccccc2Cl)C1 12052567 LPGINVQDMPBVRA-QHCPKHFHSA-N 475.036 5.803 0 50 JKAA COCCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(OC)c1)C(=O)c1ccc(C)s1 12149365 NVICJLIKKXKSFT-UHFFFAOYSA-N 495.044 6.613 0 50 JKAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(C2Cc3ccccc3C2)CC1 12152592 OONQAOBBFTWKAN-WJOKGBTCSA-N 469.673 5.021 0 50 JKAA CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 16133828 DYMUCYBWUKKYSE-TVNKHIRZSA-N 475.588 5.788 0 50 JKAA O=C(c1cc2cc(F)ccc2[nH]1)N1CCC[C@@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 19745936 SKJHWMJOMDXJQF-LJQANCHMSA-N 495.533 5.985 0 50 JKAA Cc1sc2nc(SCc3ccc(Cl)c(Cl)c3)n(CCCN3CCOCC3)c(=O)c2c1C 20343359 XNVNNMYSIFTKKL-UHFFFAOYSA-N 498.501 5.396 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)sc2c1CC[C@H](C)C2 20562759 GLMQQQZIHUIKIM-LBPRGKRZSA-N 493.029 5.506 0 50 JKAA COc1ccc2c(c1)C1=C([C@@H](c3ccc(Cl)cc3Cl)O2)[C@H](c2ccc(F)cc2)N2N=CNC2=N1 25784088 DFXLKJFTZPVGGL-BJKOFHAPSA-N 495.341 5.945 0 50 JKAA C[C@@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)c4cccc(Br)c4)ccc32)C1 55236372 MUUFOIGJPKQUNH-KRWDZBQOSA-N 475.390 5.628 0 50 JKAA COc1cccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4ccc(Cl)cc4[C@H]3C2)c1 239425991 VOQWTPWASBADQE-BWKNWUBXSA-N 450.922 5.608 0 50 JKAA CCC[C@H]1CC[C@H](c2ccc(OC(=O)[C@H]3CC[C@H]([C@H]4CC[C@H](CCC)CC4)CC3)cc2)CC1 253497118 OJUPRLOTNSQRBL-XJSJQIHMSA-N 452.723 9.079 0 50 JKAA in-vitro CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 253530022 UVZUFUGNHDDLRQ-DXHDOLFESA-N 490.772 9.253 0 50 JKAA CC(C)CC[C@H]1C[C@@H]1C(=O)Nc1ccccc1-c1ccccc1NC(=O)[C@H]1C[C@H]1CCC(C)C 1848443931 VXOAGWDSHHSSNO-DDOAZUFRSA-N 460.662 7.375 0 50 JKAA CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3ccc(-n4c(C)cnc4O)cc3)ccc21 1875352833 RBVBMHHUAFVFML-SFHVURJKSA-N 482.540 5.198 0 50 JKAA COc1ccc(CCNC(=O)c2c[nH]nc2-c2ccc(Cl)c(Cl)c2)cc1Br 2325822778 OSSHHLGEMVYNTE-UHFFFAOYSA-N 469.166 5.127 0 50 JKAA FC(F)(F)c1cc(-c2ccc(NCc3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)[nH]n1 2325878002 BIVVGZMDTAAJCH-UHFFFAOYSA-N 452.263 7.274 0 50 JKAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@H]12 670019 LXBLHBBDUNCEQL-LQDNNDEMSA-N 467.874 5.930 0 50 JKAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)CC2)cc1 679604 FFTCAUOTKACBKO-UHFFFAOYSA-N 480.033 5.342 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 704951 KRGOHVRXYJNYDW-SNVBAGLBSA-N 461.665 5.113 0 50 JKAA Cc1oc2cc(OC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc2c(=O)c1Oc1ccccc1 934341 KETLJTJLAIMHPG-KRWDZBQOSA-N 473.481 5.114 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Br)nc3c2)c1 1172452 PWJHIWIPSVYYBP-UHFFFAOYSA-N 482.359 5.393 0 50 JKAA O=c1c2c(nc(SCc3ccccc3)n1CC1CCCCC1)-c1ccccc1CC21CCCCC1 1800254 LLKGNNQKVBUXDH-UHFFFAOYSA-N 484.709 7.541 0 50 JKAA biogenic O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N(c1ccccc1)c1ccccc1 1806813 ODELLANEJOOBHW-UHFFFAOYSA-N 463.562 5.843 0 50 JKAA CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CC(C)(C)OC3 2183022 PCNOYPMBMXDCLG-UHFFFAOYSA-N 455.432 5.928 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccc(F)cc1 2238238 HQAXVOLVNKPDEV-UHFFFAOYSA-N 460.317 6.068 0 50 JKAA COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OCc1ccccc1 2508885 RUYISEOBLQPXRO-VWLOTQADSA-N 494.613 5.124 0 50 JKAA O=C(NC1CCC(NC(=O)c2cc(Cl)ccc2Cl)CC1)c1cc(Cl)ccc1Cl 2750575 AWZGNKRORULWRY-UHFFFAOYSA-N 460.188 5.771 0 50 JKAA COc1cccc(-c2cc(C(=O)Nc3ccc(NC(C)=O)cc3)c3cc(Br)ccc3n2)c1 2763397 ZHJAOMWSXKPZLT-UHFFFAOYSA-N 490.357 5.884 0 50 JKAA O=C(Nc1ncn(Cc2c(F)cccc2Cl)n1)c1ccc(COc2ccccc2Cl)o1 2795674 MJJSBVVOVFAMQA-UHFFFAOYSA-N 461.280 5.197 0 50 JKAA O=C(O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 2801849 KHMBOGTUWOTHDG-UHFFFAOYSA-N 461.930 5.380 0 50 JKAA CCc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nnc2-c2ccc(Cl)cc2)cc1 2838337 QZEWZBGZRXFIPD-UHFFFAOYSA-N 479.005 5.890 0 50 JKAA C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(Oc2ccccc2)cc1 2876545 FCHPCNOQGYIPQI-CQSZACIVSA-N 465.358 5.091 0 50 JKAA CCc1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCCC4)cc32)cc1 3055455 GNZDMSFKVSSDNP-UHFFFAOYSA-N 485.609 5.235 0 50 JKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1 9495806 GHPLSOAYGOWYSA-ZEQRLZLVSA-N 487.357 5.262 0 50 JKAA COc1ccc([C@@H]2N(c3ccccc3)O[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@]32C)cc1 12402529 CLMOVBXGSYWPNR-SGIRGMQISA-N 483.351 5.443 0 50 JKAA Clc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)c(Cl)c1 13303779 DSZOOGFMXFRZJT-UNMCSNQZSA-N 474.185 6.998 0 50 JKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(Cc2cccc3cccnc23)CC1 14879967 GKMMFMSAUYZTTF-AREMUKBSSA-N 469.654 5.892 0 50 JKAA COC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccccn2)nc2c(C)c(Cl)ccc12 20344875 AWUDFULGTMAVLH-UHFFFAOYSA-N 451.935 5.667 0 50 JKAA Clc1cccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1 25577326 KOXJHZCPLWEQEX-AOYPEHQESA-N 479.794 8.042 0 50 JKAA O=C(CSC(=S)N1CCCCC1)N1N=C(c2cccs2)C[C@@H]1c1ccc(Cl)cc1 33814624 CKCMRUWAWCROLR-GOSISDBHSA-N 464.081 5.583 0 50 JKAA O=C(CSC(=S)N1CCCCC1)N1N=C(c2ccc3c(c2)CCCC3)C[C@@H]1c1ccccc1 39959679 DEHASKOLNKMMTP-RUZDIDTESA-N 477.699 5.747 0 50 JKAA Cc1cc(=O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc(C(C)C)cc3)C2)c(O)o1 199020858 XFLISNKHWJWDIO-QFIPXVFZSA-N 473.516 7.154 0 50 JKAA CN(C)[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1cccc(C(F)(F)F)c1 238900510 JBOYBROBOCSHJR-GOSISDBHSA-N 482.300 5.156 0 50 JKAA COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1ccccc1 242495109 FUYBLUSUWGRSTE-WATLYSKOSA-N 479.989 5.148 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1ccc2c(c1)OCO2)CC(=O)O3 254741031 CINYCWKQJMPHMI-OXJNMPFZSA-N 492.524 5.044 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3CC[C@@]2(Cl)C1 257348638 HNIYSGXUFDDONC-AGPIFURBSA-N 465.162 8.401 0 50 JKAA Cc1cc2nc(N3CCCN(Cc4cnc(-c5ccccc5C)nc4)CC3)nc(C)c2cc1C 299758413 KOCKJURJEJILIV-UHFFFAOYSA-N 452.606 5.033 0 50 JKAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)ccc1OC(C)C 409413517 FVRIETPZAHMFIQ-RUZDIDTESA-N 473.573 5.868 0 50 JKAA CC(C)c1cc(C2CCCC2)nc(=NC[C@]2(C)CCCN(C(=O)[C@]3(C)C[C@H]4CC[C@H]3C4)C2)[nH]1 1875338457 YNFXRNSOXRFGOQ-PJXYBYSVSA-N 452.687 5.546 0 50 JKAA CC(C)C[C@@H](Cn1cc(C2(C)CCCC2)nn1)NC(=O)c1ccc(N(C)C2CCCCC2)cc1 1875357387 FHKZQBVXIOQUFZ-QHCPKHFHSA-N 465.686 5.723 0 50 JKAA CC(C)(C)c1ccc(C(=O)CSc2nc3c(n2C(=O)c2ccc(Cl)cn2)CCCC3)cc1 623317 NGNNCLLUYHKHPT-UHFFFAOYSA-N 468.022 5.771 0 50 JKAA COc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 636933 OQWKGGLRAJZZPT-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA COc1cc(NC(=O)c2cccc(COc3ccccc3Br)c2)cc(OC)c1OC 662777 LDUWMXRYQVRMSD-UHFFFAOYSA-N 472.335 5.306 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1C 677101 HEWFLQLYFJJMIY-UHFFFAOYSA-N 470.594 5.875 0 50 JKAA COc1ccccc1N1CCN(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 725946 ZJOLNYFHANMPCT-UHFFFAOYSA-N 458.668 5.576 0 50 JKAA CCOc1cc(NC(=O)c2cc3ccccc3oc2=O)c(OCC)cc1NC(=O)c1ccccc1 950487 LXKMABAMNXVQCX-UHFFFAOYSA-N 472.497 5.095 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1cc(C)ccc1C)S(=O)(=O)c1ccc(SC)cc1 1057780 ODBRHCVZNBPEGH-UHFFFAOYSA-N 484.643 5.258 0 50 JKAA CCOc1ccccc1NC(=O)c1ccc(Oc2ccc(C(=O)Nc3ccccc3OCC)cc2)cc1 1141427 STRXDZXMEXGPGL-UHFFFAOYSA-N 496.563 6.781 0 50 JKAA Cc1ccc(CN(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1146667 CVQUWINJZJRMCK-UHFFFAOYSA-N 476.520 5.152 0 50 JKAA CC1=C(C(=O)OCC(=O)c2ccc(C)cc2)[C@H]2C=C(Br)C=C[C@@H]2N=C1c1ccc(C)cc1 1170851 REDOHNWJQVKVJV-GOTSBHOMSA-N 490.397 5.682 0 50 JKAA CCOc1ccc(-c2csc(NC(=O)[C@]3(C)CC3(Cl)Cl)c2C(=O)OC(C)C)cc1 2103387 GIJOKSOCFZXAIY-FQEVSTJZSA-N 456.391 5.901 0 50 JKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)c1 2985404 SDOQKAGJOXRBLT-UHFFFAOYSA-N 468.003 6.142 0 50 JKAA O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(Br)cc1 2997751 VGPJEKBFLIUTJC-UHFFFAOYSA-N 468.401 5.853 0 50 JKAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1 3051513 BMOFUXMLNWQJPO-OAHLLOKOSA-N 485.651 5.715 0 50 JKAA O=C(OCc1ccc(Cl)cc1F)c1ccc(-c2nnn(Cc3ccc(Cl)cc3F)n2)cc1 3629251 SDZSBOKDGKKYBE-UHFFFAOYSA-N 475.282 5.330 0 50 JKAA COc1ccccc1C(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 11786457 UCQKGRPEWMGFIE-UHFFFAOYSA-N 470.544 5.693 0 50 JKAA CCn1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c1C 12024496 SJZBCPCCKCUITD-UHFFFAOYSA-N 451.014 5.691 0 50 JKAA COc1cccc(C(=O)N2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1OC 12183675 BEMOFZANQAZXTR-JOCHJYFZSA-N 494.595 5.551 0 50 JKAA COC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2oc(Cc3ccccc3)nc2c1 12401123 DXAKLFNWYJBFOA-UHFFFAOYSA-N 478.570 5.304 0 50 JKAA Brc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc3ccccc13)O2 15932242 FMLRRJSAIUKZKQ-AOYPEHQESA-N 455.355 6.845 0 50 JKAA COc1cc(C)c(CN(CCc2cccc(Cl)c2)Cc2cc(C)c(OC)cc2C)cc1C 19771984 ZOVXQTMEDQPDDO-UHFFFAOYSA-N 452.038 6.836 0 50 JKAA O[C@@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1cccc(C(F)(F)F)c1 19909094 JOSYBHUUYCTSMP-HXUWFJFHSA-N 454.310 5.118 0 50 JKAA Cc1cccc(N2CCN(C(=O)c3cc(-c4cccnc4)nc4ccc(Cl)cc34)CC2)c1C 20417716 SLLFYPTXPDOGDV-UHFFFAOYSA-N 456.977 5.529 0 50 JKAA Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc(Br)cs1 20427684 NHCRWCNYIMDXKY-UHFFFAOYSA-N 478.224 5.344 0 50 JKAA COc1cc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)cc(OC)c1OC 20606896 JVCFBLQUKCPGNZ-UHFFFAOYSA-N 477.464 5.384 0 50 JKAA c1ccc(-c2[s+]c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1 25694673 ODWVFZMUGAJBBU-UHFFFAOYSA-N 477.652 10.364 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 43759923 PUUPGXQPWDWTPH-WKYPQMTMSA-N 456.755 8.596 0 50 JKAA COc1ccc(CCc2ccc(NC(=O)c3oc4c5ccccc5n(C)c4c3O)cc2)cc1OC 101174236 SVECFSJCXPUZHD-UHFFFAOYSA-N 470.525 5.685 0 50 JKAA Cc1ccc(Oc2ccc(NC(=O)c3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)cc2)cc1 101322527 XXNIEIPUPLVDFF-QSCAOHDJSA-N 464.521 5.351 0 50 JKAA C[C@H](c1nnc(SCC(=O)N2CCC[C@H]3CCCC[C@H]32)n1-c1ccc(F)cc1)N1CCCCC1 229990183 SWDRYKIBCUYQLM-TXTKFYIRSA-N 485.673 5.227 0 50 JKAA COCCn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)c2ccccc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c1ccc(C)c(NC(=O)[C@@H]2C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)c1 1775974981 AKTOJYNEIUTHGP-WUFINQPMSA-N 493.651 7.323 0 50 JKAA C[C@H]1CC2(CCN(c3cc(Cl)nc(C(C)(C)C)n3)CC2)CN1C(=O)[C@@H]1C[C@H]2C[C@H]2C[C@H]1C 1875337987 LDBNIZGZIUYPMO-USYVTKNRSA-N 459.078 5.317 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)N2CCOCC2)C1 643962 QWJHMNPJVIHSLZ-OAHLLOKOSA-N 461.027 5.277 0 50 JKAA CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(-c2ccc(F)cc2)o1 684498 CWOKUMKMNQUUGQ-QHCPKHFHSA-N 462.506 5.494 0 50 JKAA O=C(Oc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl)c1ccccc1 879759 KHIXISYOSJPPHV-UHFFFAOYSA-N 491.952 5.595 0 50 JKAA Cc1ccc2c(C)c(C(=O)Nc3sc4c(c3C(=O)NCc3cccnc3)CCCC4)oc2c1 1057214 OZVZXXSJPMCLKG-UHFFFAOYSA-N 459.571 5.567 0 50 JKAA CC(C)c1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1155358 DJGBFTPSGCSYBJ-UHFFFAOYSA-N 474.985 5.432 0 50 JKAA O=C(N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl)c1ccc(F)cc1 1170749 PFUJBEQVMXBPNE-CQSZACIVSA-N 499.620 5.001 0 50 JKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cncc(Br)c4)cc3)nc2c1 1183110 RZSDUIOXSYDZIN-UHFFFAOYSA-N 481.375 5.342 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 1208346 BGACTYFWHSRYMH-UHFFFAOYSA-N 472.994 5.190 0 50 JKAA O=C(COc1ccc(Br)cc1)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 1216773 WFJFWXUBVYQJDE-UHFFFAOYSA-N 459.727 5.372 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)N3CCC(Cc4ccccc4)CC3)cc(-c3ccccn3)nc12 1460615 BSFDQZPHRDHURT-UHFFFAOYSA-N 455.989 6.354 0 50 JKAA CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 2105402 AEAIRDGYNHULST-UHFFFAOYSA-N 472.006 6.604 0 50 JKAA Cc1ccc(-n2c(S)nnc2-c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(C)c(C)c2)N3)c(C)c1 2791061 CZWSRDXMAIEBGV-WIYYLYMNSA-N 498.578 6.313 0 50 JKAA CCOc1ccc(OCc2cccc(-c3nc4c5c(C)c(C(=O)OC)sc5ncn4n3)c2)cc1 2798976 QOKMXJLQPKURTO-UHFFFAOYSA-N 474.542 5.079 0 50 JKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3)nc2c1 2946452 UVHJLLBFKSICHV-UHFFFAOYSA-N 484.408 7.052 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc(-c2ccccc2)nc2ccccc12 3876773 HHKCXHBFEIVYLR-UHFFFAOYSA-N 479.561 5.955 0 50 JKAA Cc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)sc1C(=O)N(C)C 8686035 CZENQEBSMFTWFN-JPCAVARWSA-N 492.595 6.233 0 50 JKAA Cc1ccc(C(=O)NCc2nc(-c3cccc(NC(=O)CCc4cccnc4)c3)oc2C)cc1C 11997634 HGYATRCKAKXPMG-UHFFFAOYSA-N 468.557 5.163 0 50 JKAA CC(=O)Nc1ccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)cc1 14996314 KKEUXRNIHRDLFT-HHHXNRCGSA-N 493.648 5.441 0 50 JKAA O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1cccc(Br)c1 18045359 JLIXKQAOKIYEIN-UEQSERJNSA-N 458.355 5.692 0 50 JKAA CN(Cc1cccc(OC2CCN(C(=O)c3cccc(-c4ccc(F)cc4)c3)CC2)c1)Cc1ccon1 20110046 CCFCZGZFKOUJQQ-UHFFFAOYSA-N 499.586 5.796 0 50 JKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 25558625 LYDMVMCAYYVDDT-GMAHTHKFSA-N 453.767 6.653 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(Cl)c(Cl)c1)O2 25576362 RDVOSQKPCIZGAP-IFMALSPDSA-N 464.179 7.543 0 50 JKAA COc1ccc(OC)c(CN2CCOc3c(cc(-c4ccc(C(F)(F)F)cn4)cc3OC)C2)c1 55042162 AYFLJMVZRBRECK-UHFFFAOYSA-N 474.479 5.188 0 50 JKAA CC(C)CCNC(=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 206182788 RUCQZNHCAMTJQP-YMLCBJDSSA-N 461.731 5.556 0 50 JKAA CCOC(=O)CN1[C@H](c2ccccc2Cl)Nc2ccc(Br)cc2[C@H]1c1ccccc1 245267494 LZVYYGKXLJBVMU-DNQXCXABSA-N 485.809 6.181 0 50 JKAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245309155 BRYMWRQCRUSLGF-CGXNFDGLSA-N 469.368 5.124 0 50 JKAA Cc1ccccc1-c1csc2c(O)nc(N3CCC[C@H](C(=O)N[C@H]4CCCC[C@@H]4C)C3)nc12 253496385 YOTUHFMMCNRKFC-WFXMLNOXSA-N 464.635 5.284 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@H]32)C1 257349217 MOCXVMUOQCSGGF-OUQUJLGJSA-N 458.727 7.464 0 50 JKAA CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5C[C@H](C)C[C@@H](C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C 1857525783 LLKWFOGYGSHBRH-KRKOTDDDSA-N 497.764 6.680 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)Nc2nnc(C)s2)cc1C 1857798604 QNSKXFOMTAFUTR-NHCUHLMSSA-N 473.602 5.539 0 50 JKAA Clc1ccc2c(c1)nc(CN1CCCC[C@H]1c1cc3ccccc3[nH]1)n2Cc1ccccc1 1875317865 LFVKNDBGBOIBHU-SANMLTNESA-N 455.005 6.947 0 50 JKAA O=C(Nc1ccc(C(F)(F)CF)cc1)c1csc(N2CC[C@@H](OCCCc3ccccc3)C2)n1 1875360542 DEZHGWDVOMOJKW-OAQYLSRUSA-N 489.563 5.685 0 50 JKAA C[C@H](C(=O)O[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1)c1cccc(C(F)(F)F)c1 2325852331 AGADLOFPQVAAEO-HJPURHCSSA-N 485.458 5.139 0 50 JKAA O=C1C[C@@H](C(=O)N[C@H](CCc2ccccc2)c2ccccc2)c2cc(Br)ccc2N1 2325861212 IWCMEUBRSAHJKB-FGZHOGPDSA-N 463.375 5.365 0 50 JKAA CCc1ccccc1NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(C)cc1)C[C@@H]2C(F)(F)F 674909 MLSXIXRFDBFCIB-ZWKOTPCHSA-N 462.903 6.320 0 50 JKAA O=C(Nc1cc(Cl)ccc1O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 829554 ZYPIZLYSMRYRHQ-UHFFFAOYSA-N 473.263 5.741 0 50 JKAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(C(=O)OC(C)C)cc4)c3n2)cc1 1003205 YZXQPETUIDZYLE-UHFFFAOYSA-N 480.471 5.160 0 50 JKAA COC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)c3cc(OC)c(OC)cc3c2)cc1 1162461 RDUSINQKKVBWKX-UHFFFAOYSA-N 455.510 5.871 0 50 JKAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OCc3ccccc3)C2=O)c1 1165810 SOKILLOPRIOTOO-HAHDFKILSA-N 458.539 5.249 0 50 JKAA COc1ccc(CNC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 1189112 DCEMLUMVHUFOKS-UHFFFAOYSA-N 486.593 5.021 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4Br)c3C)nc2c1 2248090 LUNMWAQPGQHJII-UHFFFAOYSA-N 494.414 6.309 0 50 JKAA Cc1ccc(C)c(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)c1 2508642 HEIRHZCHZKCUPW-UHFFFAOYSA-N 451.393 6.001 0 50 JKAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1c(-c2ccccc2)noc1C 2752589 VAMRUECCPLQLAY-UHFFFAOYSA-N 450.491 5.947 0 50 JKAA CCOc1ccc2ccccc2c1C(=O)Nc1sc(C)c(-c2ccc(OC)cc2)c1C(=O)OC 2759898 VGMCRPHTPMSXED-UHFFFAOYSA-N 475.566 6.323 0 50 JKAA CCOc1ccc(-c2cc(C(=O)NCc3cn(C)nc3C)c3cc(Br)ccc3n2)cc1 2789139 ZIPROYKUUZLAHV-UHFFFAOYSA-N 479.378 5.035 0 50 JKAA Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccc(Cl)cc1Cl 2839698 DCNFZHHJYMZBIE-UHFFFAOYSA-N 495.435 6.345 0 50 JKAA CCc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2859561 TYCWBVVPJZNBBA-HSZRJFAPSA-N 474.354 5.863 0 50 JKAA CC(C)c1ccc2oc(-c3cccc(NC(=O)c4ccccc4I)c3)nc2c1 2968022 WEOWABGUYYTPFE-UHFFFAOYSA-N 482.321 6.475 0 50 JKAA COc1ccccc1OCCOc1c(Cl)cc(/C=C2\N=C(c3ccccc3)OC2=O)cc1Cl 2983713 YMCGSBBCSGYOHK-HKWRFOASSA-N 484.335 5.804 0 50 JKAA COc1cc(OC)c(-c2nc(-c3ccccc3)c(-c3ccc(C(=O)c4ccccc4)cc3)[nH]2)cc1OC 6458871 SKKXCSVAXPFVKU-UHFFFAOYSA-N 490.559 6.668 0 50 JKAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)N3c4ccccc4Sc4ccccc43)cc2)CC1 8623063 QKTXBDCGSCDRFT-UHFFFAOYSA-N 479.627 5.942 0 50 JKAA COc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2ccc(O)cc2)cc1 9210967 FWZJCAIESVRINO-UHFFFAOYSA-N 457.533 6.840 0 50 JKAA CCOC(=O)c1ccc(-c2ccc([C@H]3Nc4ccccc4-c4nnc(SCC)nc4O3)o2)cc1 9601839 XEGSDWKUSOOYBR-QFIPXVFZSA-N 474.542 5.590 0 50 JKAA CCSc1nnc2c(n1)O[C@@H](c1cccc(OC)c1OCc1ccccc1)Nc1ccccc1-2 9601929 LIJPDGCCDRCFEE-DEOSSOPVSA-N 472.570 5.741 0 50 JKAA C[C@H](c1cccs1)N1C(=O)c2cccc(N3CCC(C(=O)N4CCCCCCC4)CC3)c2C1=O 11912593 GFVOQBFKDGUAQT-LJQANCHMSA-N 479.646 5.114 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2nc3ccccc3[nH]2)c2n1-c1ccccc1S[C@H](c1cccs1)C2 12078217 FSURQIHNLPVMAH-DEOSSOPVSA-N 498.633 5.403 0 50 JKAA CC(=O)c1sc(N(C(=O)c2cc(C3CC3)nc3onc(C)c23)[C@@H](C)c2ccccc2)nc1C 13642275 XQRREPUDDLRRLU-HNNXBMFYSA-N 460.559 5.784 0 50 JKAA COc1cc(CNc2nc(C)c(-c3ccn(CCc4cccs4)n3)s2)cc(OC)c1OC 14959293 VCUCBFAVWNDOSO-UHFFFAOYSA-N 470.620 5.257 0 50 JKAA Cc1c(Cl)cccc1S(=O)(=O)NC[C@H](C)Oc1cccc(CN(C)Cc2ccsc2)c1 15069589 YJTMRSDFOIGPDW-KRWDZBQOSA-N 479.067 5.088 0 50 JKAA O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1 15685629 QTSUHZVYYUCJCB-USHMODERSA-N 459.549 5.451 0 50 JKAA Cc1ccc2[nH]c(SCC(=O)Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)nc2c1 15932036 ITNBJMJWSHEMRC-UHFFFAOYSA-N 474.630 5.757 0 50 JKAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2ccc(Br)o2)C(Cl)(Cl)Cl)c(C)c1 19800303 VUHSOGWWWWTUGA-AWEZNQCLSA-N 499.645 5.072 0 50 JKAA Cc1ccc(Cl)c(OCc2nnc(SCc3csc(-c4ccc5c(c4)OCO5)n3)n2C)c1 20357293 DVOSAFVYKJDIGU-UHFFFAOYSA-N 487.006 5.500 0 50 JKAA O=C(Nc1ccc2c(c1)CCN(Cc1ncn[nH]1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1 33972842 WNDIAFXQKOHFLV-UHFFFAOYSA-N 477.490 5.301 0 50 JKAA in-vitro COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)c3n2)cc1 100636464 OFPAUSVUAVAKJA-CPJLOUKISA-N 454.521 5.383 0 50 JKAA COC(=O)C[C@H]1c2cc3ccccc3nc2Oc2cc(C)n(CCc3c[nH]c4ccccc34)c(=O)c21 253413593 VEIDTQLJYPLTKC-NRFANRHFSA-N 479.536 5.230 0 50 JKAA biogenic CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)cc3CO2)cc1 263617477 NYVFLUIQJMBGHF-HXUWFJFHSA-N 456.424 5.289 0 50 JKAA CC(C)(C)C1=CC(c2ccccc2)=C/C(=C/C=C/c2cc(-c3ccccc3)cc(C(C)(C)C)[s+]2)S1 685944786 XLCJQAZDYDBANJ-UHFFFAOYSA-N 495.777 10.651 0 50 JKAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(c3ccnc4cc(Cl)ccc34)C[C@H]2N1 1875241778 GZWSHXMURGZFPU-LADGPHEKSA-N 485.971 5.421 0 50 JKAA CC(C)(C)N1CC[C@@H](NC(=O)c2ccc(Nc3ncccn3)cc2)[C@@H]1c1ccc(Cl)c(F)c1 1875325096 QWCVPVQUCQOJAT-YADHBBJMSA-N 467.976 5.357 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(-c2ccccc2)cc1 670631 WCAJXBMXGAWKEW-UHFFFAOYSA-N 454.551 5.357 0 50 JKAA O=C(CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)Nc1ccccc1F 705024 KLOBYZGXCYXELP-UHFFFAOYSA-N 483.366 5.567 0 50 JKAA Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OCc3ccccc3)cc2)s1 1129061 KPJNXDVDJQDYGH-HSZRJFAPSA-N 481.533 5.282 0 50 JKAA C[C@@H](C(=O)N1c2ccccc2-c2c(ssc2=S)C1(C)C)N1C(=O)c2ccccc2C1=O 1206329 MVMITLUDTKEFRJ-LBPRGKRZSA-N 466.609 5.472 0 50 JKAA Cc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Br)ccc4Cl)cc3n2)cc1 1218114 GHJYDLBYYUKOLO-UHFFFAOYSA-N 455.743 5.706 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2cc(Cl)ccc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 1944480 GUPDMIZWVVGZBK-CYBMUJFWSA-N 484.445 6.400 0 50 JKAA COc1cccc(-c2cc(C(=O)Nc3nc(-c4cccc5ccccc45)cs3)c3ccccc3n2)c1 2081967 XJBJKQFWEGFRBO-UHFFFAOYSA-N 487.584 7.439 0 50 JKAA COc1ccc(-c2c(C(=O)Nc3ccccc3)c(C)nc3sc(C(=O)c4cccs4)c(N)c23)cc1 2350718 AYBVJZXELTWIJH-UHFFFAOYSA-N 499.617 6.407 0 50 JKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(I)cc1 2742242 JSNDGQOTGRTAND-UHFFFAOYSA-N 450.103 5.396 0 50 JKAA Cc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=S)Nc3ccc(Cl)cc3)C2=O)cc1 2768569 OKXSKTGVSHBKRI-HSZRJFAPSA-N 478.017 5.222 0 50 JKAA COc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc(Cl)c1OCCOc1ccccc1 2822860 RFWPOSYJCCZVNJ-KGENOOAVSA-N 484.335 5.804 0 50 JKAA CCc1sc(N(C(=O)Cc2ccccc2)c2ccccc2Br)nc1-c1ccccc1 2838750 SVCIFSCRBSLLRM-UHFFFAOYSA-N 477.427 7.042 0 50 JKAA O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1c(F)c(F)c(F)c(F)c1F 2845520 RRPHXPPICCLDCK-UHFFFAOYSA-N 483.190 6.205 0 50 JKAA COc1ccc(CC(=O)Nc2ccc(-c3noc([C@@H](C)Oc4ccc(Cl)cc4Cl)n3)cc2)cc1 2846882 AFHNWBSPQCSIQR-OAHLLOKOSA-N 498.366 6.373 0 50 JKAA O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc(Br)c1 2982161 UKTSOULEORIGHL-UHFFFAOYSA-N 452.786 5.353 0 50 JKAA COc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2c1 6304539 GITMYVHWOVKUFK-UHFFFAOYSA-N 495.579 5.034 0 50 JKAA COc1ccc(OC)c(-c2csc(-c3c(N)c(C(=O)c4ccc(Cl)cc4)n4ccccc34)n2)c1 8611644 HCOSXJQEILDPJZ-UHFFFAOYSA-N 489.984 6.214 0 50 JKAA CN(Cc1cc2ccccc2s1)[C@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 11910841 KNTGAZNEZODPFA-SFHVURJKSA-N 456.995 5.297 0 50 JKAA CN(CCc1ccccc1)Cc1cccc(OC2CCN(C(=O)c3ccc4ccccc4n3)CC2)c1 12281089 QBXZCCPEIMMSFF-UHFFFAOYSA-N 479.624 5.593 0 50 JKAA O=c1c2sc3nc(-c4ccccc4)cc(-c4ccco4)c3c2nnn1-c1ccccc1C(F)(F)F 12376944 FPJBTFNRWPMMCB-UHFFFAOYSA-N 490.466 6.336 0 50 JKAA COC(=O)c1c(-c2ccc(C3CCCCC3)cc2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 20220612 ORRQFUITVLBLMF-WOJBJXKFSA-N 469.603 6.079 0 50 JKAA CCCCCOc1ccc(C(=O)Nc2scc(-c3ccc(F)cc3)c2C(=O)OCCC)cc1 20562480 ZADGTSLVMRHZEC-UHFFFAOYSA-N 469.578 6.942 0 50 JKAA CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 25578484 HCPSFARKPCRFOB-NRFANRHFSA-N 458.375 5.334 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccccc1Cl)O2 25578505 JGZPYRLBLPKDSA-RSXGOPAZSA-N 479.794 8.042 0 50 JKAA c1ccc(N(c2ccccc2)c2ccc3cc(N(c4ccccc4)c4ccccc4)ccc3c2)cc1 86036921 LEXCBRKPOZULQO-UHFFFAOYSA-N 462.596 9.779 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1OC 239274698 APCLAOYBMPAYNH-BWKNWUBXSA-N 469.368 6.561 0 50 JKAA CC(C)(c1ccccc1)c1ccc(Oc2ccc(NC(=O)[C@H]3[C@H]4C(=O)O[C@H]5C[C@H]3C[C@@H]54)cc2)cc1 239433984 YVYMOWYJDQXWCM-BCCCWFCZSA-N 467.565 5.941 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OCC(=O)O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257348495 GFIJGEUKERLGTC-IQRSDXJVSA-N 460.699 6.468 0 50 JKAA C[C@@H](CCC(=O)NCc1cccnc1)[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 334162372 RVZKCJDKHIMLLG-PSMHFMAHSA-N 482.709 5.105 0 50 JKAA O=C1C[C@@H](c2c(Cl)nc3sccn23)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415711 ZLBGIWUJXQXBDB-OAHLLOKOSA-N 450.926 5.665 0 50 JKAA COc1ccccc1N1C(=O)CS[C@@H]1c1cccc(C(=O)NCCCCc2ccccc2)c1 1775953395 BOSNKHFAOWELSW-HHHXNRCGSA-N 460.599 5.227 0 50 JKAA COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4ccccc4c3)on2)N2CCCCC2)cc1OC 1775975680 JZJRPVOGRPUNJT-RUZDIDTESA-N 485.584 5.469 0 50 JKAA COc1ccc(-c2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3c(C)cc(C)cc3C)no2)cc1 1857799439 CJZXYWLSERZJBZ-UHFFFAOYSA-N 492.579 6.058 0 50 JKAA CC(C)[C@H](NC(=O)N=c1[nH]nc(COc2ccc(Cl)cc2)s1)c1ccc(C(F)(F)F)cc1 1875329729 FYCDHRXSDDRWSE-SFHVURJKSA-N 484.931 5.730 0 50 JKAA C[C@@](C(=O)N1C[C@@H]2CCCN2c2ccc(Br)cc21)(c1ccccc1)C(F)(F)F 2325817640 JDRZDONJWOGRFP-JXFKEZNVSA-N 453.302 5.285 0 50 JKAA O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 538275 GZUITABIAKMVPG-UHFFFAOYSA-N 473.594 6.075 0 50 JKAA aggregator,biogenic,fda COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1 628886 HQSZMUDDDNWOQP-UHFFFAOYSA-N 493.563 5.273 0 50 JKAA O=C(Nc1ccc(F)c(Cl)c1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 674264 SMDATLBZJZHVFJ-CABCVRRESA-N 473.257 6.242 0 50 JKAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)N1CCc2ccccc21 1064328 WRPCNZCGRUQULA-UHFFFAOYSA-N 460.990 5.193 0 50 JKAA CS(=O)(=O)Nc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 1077338 ZYYZDMVREPHZMQ-UHFFFAOYSA-N 453.361 5.703 0 50 JKAA COc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1cccs1 1115626 SNHWUZOTKUWOIK-GFCCVEGCSA-N 465.358 5.722 0 50 JKAA CC[C@H](Sc1nnc(Cc2cccc3ccccc23)n1C)C(=O)Nc1ccc(C(C)=O)cc1 1165389 KIEOMZMLPIVLHJ-QHCPKHFHSA-N 458.587 5.271 0 50 JKAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 1166825 GDCMCOSVODHCLG-UHFFFAOYSA-N 497.831 5.154 0 50 JKAA COc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1 1807435 GPRIOHQCADJIQU-UHFFFAOYSA-N 486.398 5.841 0 50 JKAA biogenic O=C(NCc1ccc(F)cc1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2 2458800 UVUJEDPSNHZDHT-UHFFFAOYSA-N 458.917 5.187 0 50 JKAA CCCCCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc(F)cc2)c2ccccc2)C[C@@H]1C 2466362 RSAGAOIPPXNSKS-DWACAAAGSA-N 472.604 7.309 0 50 JKAA O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc2c(Cl)cccc12 2880034 CGHBBWCNDNBWSD-UHFFFAOYSA-N 460.386 5.110 0 50 JKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)ccc3o2)c1 2991017 APIWYFSHAVUERC-UHFFFAOYSA-N 451.935 5.592 0 50 JKAA COc1cc2c(cc1NC(=O)c1ccccc1SCc1ccc(F)cc1)oc1ccccc12 2999031 AIPDEJFYDPLKEN-UHFFFAOYSA-N 457.526 7.278 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 6925007 HEBAGMRSQMHYQB-FYYLOGMGSA-N 469.766 6.353 0 50 JKAA CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 9216373 WINKCKCXQGXDHR-ZCYQVOJMSA-N 469.368 6.643 0 50 JKAA CCn1c(SCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nnc1-c1ccccc1O 9235797 FHXYZGSUEMSIPX-UHFFFAOYSA-N 488.657 5.869 0 50 JKAA O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 13321653 VFCBHWZLOLVHQX-UHFFFAOYSA-N 452.602 5.023 0 50 JKAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)Nc5ccc(Cl)cc5)cc4c3)CC2)o1 14879450 XGEBHGRUCIXQPP-UHFFFAOYSA-N 464.949 5.724 0 50 JKAA O=C(/C=C/c1cccc(F)c1)N(Cc1ccc(OCc2cccs2)cc1)C[C@@H]1CCCO1 14987261 AYMXVPWYJFPQNB-MURVUTHMSA-N 451.563 5.687 0 50 JKAA O=C(CSc1nc2ccccc2s1)N1N=C(c2ccco2)C[C@H]1c1ccc(Cl)cc1 43198640 ZRTVMGBTBFHDCC-SFHVURJKSA-N 453.976 6.013 0 50 JKAA CCC(CC)C(=O)N1CCC[C@@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 55252290 JCVVNBXAUBPWIP-XMMPIXPASA-N 481.656 5.202 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1c(C)nn(-c3ccccc3)c1O)Nc1ccccc1-2 100524992 CXINGIIRSSPNSH-OAQYLSRUSA-N 460.563 5.134 0 50 JKAA O=C1N[C@H](c2cccc(Oc3ccccc3)c2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 100736384 RHFMOOIGEUEFAI-MIZPHKNDSA-N 490.865 5.236 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC(C)C)cc2)cc1 239310316 IIWIQSZPXHXEAZ-BDYUSTAISA-N 462.977 6.768 0 50 JKAA CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(Cl)cc21 252346949 MADIIQGSOCQSKO-MBDNFAEBSA-N 483.395 5.389 0 50 JKAA Cc1ccc(OC(=O)[C@]23C(=O)Oc4ccccc4[C@@H]2[C@]3(C)C(=O)c2ccc(Br)cc2)cc1 252431021 YNTDZWIQRRWQNG-QGDZQMKYSA-N 491.337 5.255 0 50 JKAA FC(F)(F)c1ccc(-c2ccc(C(=S)N3CCN(c4ccc(Cl)cc4)CC3)cc2)nc1 263639634 BDJSCUHRHLJHSW-UHFFFAOYSA-N 461.940 5.919 0 50 JKAA CC(C)[C@H](C(=O)O)N(Cc1ccc(Cl)cc1)C(=O)OCC1c2ccccc2-c2ccccc21 390753324 UIWVAVDYLPXQSG-RUZDIDTESA-N 463.961 6.200 0 50 JKAA O=S1(=O)[C@H]2CC[C@@H]1C[C@@H](c1nc(-c3cccc(Cl)c3)nn1-c1cc(Cl)cc(Cl)c1)C2 1875349354 UQAMJTRFRBNHBO-JNPLKDGNSA-N 482.820 5.718 0 50 JKAA CC(C)[C@@H]1CC[C@H](NC(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)[C@H](Cc2ccc(Cl)cc2)C1 1875352273 ZHTCGGCDFDAQPL-WIOYSNFSSA-N 487.047 6.643 0 50 JKAA CN(C)C[C@@H](c1ccccc1)N(C)C(=O)[C@@H](Oc1cccc(Cl)c1Cl)c1ccccc1 2325827996 WCNPUGYNYVAGGF-URXFXBBRSA-N 457.401 5.875 0 50 JKAA C[C@H](NC(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)CCCC2 2325860651 ONVVGTTUZVYVPO-QMHKHESXSA-N 474.432 5.153 0 50 JKAA O=C(CSc1ccccn1)Nc1cccc2c(NC(=O)CSc3ccccn3)cccc12 872275 TTZTZRFROIFDAZ-UHFFFAOYSA-N 460.584 5.091 0 50 JKAA O=C(Nc1ccc(Br)cc1)[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1 1157519 HMHPMIGDZGSYJY-INIZCTEOSA-N 451.320 5.233 0 50 JKAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc5ccccc45)ccc3o2)cc1 1179164 VKQFEKYISCEHNP-UHFFFAOYSA-N 453.523 5.783 0 50 JKAA COc1ccc(-n2c(SCc3cccc(Cl)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1837045 VOOZKAVLQSAUPA-UHFFFAOYSA-N 464.034 7.186 0 50 JKAA Cc1c(NC(=O)c2ccc(Cl)cc2)cc(C(C)C)c(O)c1S(=O)(=O)c1ccc(Cl)cc1 2192310 PFAOQRQBDRITQT-UHFFFAOYSA-N 478.397 6.216 0 50 JKAA CCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OCC)c(Cl)c2)cc1Cl 2868620 MMOTZLHKTZFIEP-UHFFFAOYSA-N 473.356 6.295 0 50 JKAA O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)c1ccc(-c2ccccc2)cc1 2878036 JWCBNMZTGAXUJW-UHFFFAOYSA-N 491.616 6.547 0 50 JKAA O=C(Oc1ccc(Br)cc1)c1ccc(C(=O)Oc2ccc(Br)cc2)cc1 2896463 GNPGWSHGSOVTSR-UHFFFAOYSA-N 476.120 5.650 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(Cl)cc3)o1)Nc1ccccc1-2 2912723 QILMPWAZZSFIAI-NRFANRHFSA-N 450.951 6.457 0 50 JKAA COc1cc2c(-c3ccc(Cl)cc3)nc3c(c(-c4ccccc4)nn3-c3ccccc3)c2cc1OC 2934270 XCVKGTXXBBSWMH-UHFFFAOYSA-N 491.978 7.578 0 50 JKAA COc1cc(Cl)cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c1OC 3003332 RAUADWNPZMRLLH-HSZRJFAPSA-N 492.988 6.005 0 50 JKAA CN1/C(=C\C=C2CCCC(/C=C\C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21 3845432 GDIYMWAMJKRXRE-UHFFFAOYSA-N 484.107 8.164 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 6924979 JIJGXPKBVJHJFQ-JTHBVZDNSA-N 459.760 6.898 0 50 JKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccn1 8666812 BUFYTZCBLZYIGM-MHZLTWQESA-N 451.526 5.436 0 50 JKAA CCOC(=O)c1cnn(-c2ccc(C)cc2C)c1CN(C)[C@@H](C)c1cc(-c2ccccc2)[nH]n1 12242179 ZXOKZUHIXUONTE-FQEVSTJZSA-N 457.578 5.249 0 50 JKAA O=C(NC1CCCCC1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccccc2)C1 14536317 QJYPQMDBWCOSKV-FCHUYYIVSA-N 474.567 5.671 0 50 JKAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3ccc4c(c3)OCCO4)cc(C(F)(F)F)c12 20604827 AOJHYEDPARYUNO-UHFFFAOYSA-N 459.855 5.898 0 50 JKAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(COc3ccccc3)cc2)c1 22496904 LVJTUDXMIQGIOV-UHFFFAOYSA-N 461.587 5.521 0 50 JKAA COc1ccc(Br)cc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(C)cc3)=NN12 25783154 YHUYPDOUPNNQDF-QPPBQGQZSA-N 483.793 6.662 0 50 JKAA Cc1ccc(S(=O)(=O)N=c2scc(-c3c(C)oc4ccccc34)n2-c2ccccc2)cc1 245391931 OANPURKHIBIUOC-UHFFFAOYSA-N 460.580 5.858 0 50 JKAA COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 575598449 AKQFVWUCZTWDKB-XMMPIXPASA-N 451.353 6.271 0 50 JKAA in-vitro CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CN1C[C@H](C(=O)NCC2CC2)CC1=O 888090635 LUBAADJHYHEKET-SAYYPRSJSA-N 450.667 5.195 0 50 JKAA Cc1ccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc(Br)cc4)cc3)s2)cc1 1857800591 IECKMOUERWCQDB-UHFFFAOYSA-N 466.360 6.321 0 50 JKAA O=C1CC(C(F)(F)F)=NN1c1ccc(-c2nc(-c3cccc(Cl)c3)nn2[C@H]2CCCOC2)cc1 1875346730 AKUINOVQNWLSHS-SFHVURJKSA-N 489.885 5.272 0 50 JKAA O=S(=O)(Nc1cc(C2CCCC2)nn1-c1ccccc1)c1cccc(Br)c1Cl 2325841634 BUSJDMBTRZMZCG-UHFFFAOYSA-N 480.815 5.747 0 50 JKAA CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccc(Cl)cc1 639460 PWVGVYOGPHQDHL-UHFFFAOYSA-N 479.831 5.729 0 50 JKAA O=C(Nc1ccc2c(c1)OCO2)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865948 VEVFPDOUKMMJFB-HZMBPMFUSA-N 470.860 5.239 0 50 JKAA CCOC(=O)c1cc(NC(=O)c2cc(-c3ccncc3)nc3ccc(C)cc23)cc(C(=O)OCC)c1 1074016 RUHDZXFPCODRFF-UHFFFAOYSA-N 483.524 5.211 0 50 JKAA COc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(SC)cc2)cc1 1122946 IEHRFFXXPVFDAP-QHCPKHFHSA-N 461.514 5.408 0 50 JKAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(Br)ccc2OCc2ccccc2)NC(=O)N1 1126994 MPWRPNCBEUNSSQ-HSZRJFAPSA-N 492.373 5.295 0 50 JKAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Oc2ccccc2)cc1 1152070 XREPXQFXCRCXEO-UHFFFAOYSA-N 490.556 5.448 0 50 JKAA O=C(COc1ccc(Cl)cc1Cl)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 1159148 PFYWUZVXTNLHKG-UHFFFAOYSA-N 479.385 5.474 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)S(C)(=O)=O)cc1C 1173431 GSNOSBZWBGNKJT-UHFFFAOYSA-N 476.520 5.541 0 50 JKAA O=C(Nc1nnc(COc2ccc(Br)cc2)s1)Nc1ccc(Cl)cc1Cl 1259753 KVYFBKHNIVSABQ-UHFFFAOYSA-N 474.167 5.830 0 50 JKAA Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C)cc4)c(Cl)c3)cc2Cl)cc1 2023256 DSFZQBXQMDYGCU-UHFFFAOYSA-N 499.415 8.028 0 50 JKAA O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc(COc2ccccc2Cl)o1 2084755 OHJTVJNBYVHQJW-UHFFFAOYSA-N 479.772 7.195 0 50 JKAA O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccc(F)cc1)c1ccc(Br)cc1 2343600 MHCQJZFPDYMVLP-NRFANRHFSA-N 484.321 5.068 0 50 JKAA CCOc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(Cl)cc2)cc1 2351645 JLIFXXPTUDRPDK-UHFFFAOYSA-N 479.989 5.970 0 50 JKAA CC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 2576946 MCELVTKIIIBSDU-ATIYNZHBSA-N 465.615 5.496 0 50 JKAA in-vitro COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)COc1ccc(C)cc1 2868961 LCCFLDGMWFIUPT-UHFFFAOYSA-N 463.584 5.172 0 50 JKAA COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1Br 2880172 DTTKSNLXWPZYHL-UHFFFAOYSA-N 453.361 6.295 0 50 JKAA Cc1oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 2976648 FIGSRTQMNJHPJE-UHFFFAOYSA-N 483.347 6.816 0 50 JKAA O[C@H]1[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)[C@@H](Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H]1O 4565607 GHVYWPLJWNNPKE-LDEGSGOCSA-N 476.660 6.157 0 50 JKAA O=C(C1CC1)N1CCOc2c(cc(-c3ncc(C(F)(F)F)cc3Cl)cc2OC[C@H]2CCCO2)C1 12051723 SLDCUCOCIJNRDZ-GOSISDBHSA-N 496.913 5.110 0 50 JKAA CN(C)CCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 12285143 IMXKJUWJMHLQQZ-UHFFFAOYSA-N 485.672 5.068 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3ccccc3F)CC2)c1 14888567 ZEHUWWBPIPYQCC-QHCPKHFHSA-N 482.625 5.066 0 50 JKAA CSc1ccc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)cc1 14955442 KTMRWMBDFYXTCU-MHZLTWQESA-N 459.659 5.399 0 50 JKAA CC1(C)CC[C@@]2(C(=O)O)[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[C@H]2O 35566926 YKOPWPOFWMYZJZ-YJGSXPEOSA-N 472.710 6.204 0 50 JKAA biogenic CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(Cc1nc(C(C)C)cs1)CC2 55133252 NEERRDSWCVDOMI-RPWUZVMVSA-N 481.687 5.362 0 50 JKAA O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1 82158411 LIPNXDIBECKOMJ-UHFFFAOYSA-N 472.976 5.252 0 50 JKAA in-vitro O=C(O)[C@H]1[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 100445415 AUEIDCNWVWJAST-VAXLJCBTSA-N 498.404 5.441 0 50 JKAA COC(=O)C1=C(C(C)C)NC(C(C)C)=C(C(=O)OC)C1c1ccc(F)cc1OCc1ccccc1 214471582 SYCHADDPLRWTGO-UHFFFAOYSA-N 481.564 5.258 0 50 JKAA COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]32)c2ccc(OC)cc2)cc1 222347697 QWHCTKJGSFEBNJ-RZCBTRPQSA-N 493.559 5.136 0 50 JKAA COc1cccc([C@@H]2CC(c3ccccc3)=NN2c2nc(-c3ccccc3)c3ccccc3n2)c1 225518312 IDFVILDWRANSJU-NDEPHWFRSA-N 456.549 6.661 0 50 JKAA C[C@H](Sc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)C(=O)N[C@@H](C)c1ccc(F)cc1 230036241 CFUGSYMBFDJHCA-NPPFBWRTSA-N 453.583 5.226 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1 248378198 IVAVEEJWAYWDBL-CUNXSJBXSA-N 460.530 5.353 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H]4[C@@H](C[C@H]32)O[C@]2(CC[C@@H](C)CO2)[C@@H]4C)C1 253498823 LVRAKYNQYKVPIK-YCRCUJGISA-N 458.683 6.365 0 50 JKAA COc1ccc(C[C@H]2CCN2C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)cc1 1776002941 NNIHJSMMSKXCHZ-QGZVFWFLSA-N 451.979 5.515 0 50 JKAA O=C(Nc1sc([C@H]2C[C@@H]2c2ccccc2)nc1-c1ccccc1)c1ccc(Br)cc1 1857799082 NCDSJFGOBGMFSL-RTWAWAEBSA-N 475.411 7.096 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC(Cc4cccs4)C3)c12 1875318166 OFIDVYQSOKQYRI-UHFFFAOYSA-N 457.477 5.593 0 50 JKAA COc1ccc(-c2cc(C(=O)Nc3cccc(NC(=O)c4ccc(Br)cc4)c3)no2)cc1 1875358746 IQRGSENBOMKRCO-UHFFFAOYSA-N 492.329 5.617 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccc(F)cc3)on2)cc1 2050024971 LAZNQTXRMLXGDT-UHFFFAOYSA-N 482.515 5.662 0 50 JKAA C[C@H](NC(=O)C[C@H]1CCc2sccc2C1=O)c1ccc(Br)cc1Br 2325824086 ONCCULGMNDTEOF-WDEREUQCSA-N 471.214 5.286 0 50 JKAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 1072696 CQEPVZZQPFQPHU-UHFFFAOYSA-N 478.492 5.141 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3ccccc3c2=O)cc1 1111418 VJIDHTURWXNBQQ-UHFFFAOYSA-N 479.989 5.477 0 50 JKAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 1220305 ISOQSJPCVLALQI-UHFFFAOYSA-N 496.938 5.231 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2736399 GUBQTLXEBRAMEU-UHFFFAOYSA-N 461.270 7.480 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nnc2-c2ccncc2)cc1 2838250 KUJHXXGXOSDDNR-UHFFFAOYSA-N 465.966 5.112 0 50 JKAA CCOP(=O)(OCC)[C@H](Nc1ccc(Cl)cc1Cl)c1cc(Cl)cc(Cl)c1OC 2895756 HRHLULMNWJDBIL-SFHVURJKSA-N 487.147 7.686 0 50 JKAA CC1(C)OC(=O)N(c2ccccc2)[C@@]12C=Cc1cc(Br)cc(Br)c1O2 2920522 LFBCRWZUQOQCPN-LJQANCHMSA-N 465.141 5.749 0 50 JKAA O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1cccc(C(F)(F)F)c1 2929933 KTRDUYAGRKLMFA-UHFFFAOYSA-N 466.488 5.955 0 50 JKAA COc1ccccc1OCCOCCn1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1=O 3003166 LSCLVCZUGNXKRP-UHFFFAOYSA-N 485.367 5.475 0 50 JKAA O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(-c2cc3ccccc3oc2=O)c1 6460779 RNXOTHYKLQFVFG-UHFFFAOYSA-N 457.489 6.256 0 50 JKAA COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 8818381 SMHVVBRUAPCGFP-UHFFFAOYSA-N 465.966 5.031 0 50 JKAA CCCCc1c(C(O)(c2ccccc2)c2ccccc2)cccc1C(O)(c1ccccc1)c1ccccc1 8989772 LMLAQAMMBUPGEA-UHFFFAOYSA-N 498.666 7.598 0 50 JKAA COc1ccccc1-c1nc2cc(Cl)ccc2cc1CN(Cc1ccc2c(c1)OCO2)C(C)=O 12243961 GJCGHRMMXCQPGW-UHFFFAOYSA-N 474.944 5.841 0 50 JKAA C[C@@H]1CCO[P@@](=O)([C@@H](Nc2ccc(Br)cc2)c2ccc(Br)cc2)O1 15635804 BOVVATZIAPROOQ-FWXBFDHOSA-N 475.117 6.341 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c3cccc(C)c3n2)cc1C 20418355 XCFYQMYKQNAHRQ-UHFFFAOYSA-N 470.016 6.443 0 50 JKAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5CCC[C@@H]6CCCC[C@@H]65)C4=O)cc3)sc2c1 169620582 AAUUMHAFSZYNOZ-TZYHBYERSA-N 459.615 5.558 0 50 JKAA O=C(NC[C@@H](c1cccc(C(F)(F)F)c1)N1CCCC1)c1cc(=O)c2cc(Cl)ccc2o1 238899374 GBDUPSDITBFKLW-SFHVURJKSA-N 464.871 5.032 0 50 JKAA O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253623674 FMCAAZWYLLYYCW-INIZCTEOSA-N 485.879 5.514 0 50 JKAA biogenic CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@@]4(Br)CCCC[C@]4(C)[C@H]3CC[C@]12C 257349192 MJAQGDXOCRWNQT-AKQNBDMOSA-N 465.560 8.194 0 50 JKAA CC(=O)O[C@H]1C2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@]2(C)CC[C@H]1OC(C)=O 257349447 OFAGQSDJVOSJMA-VMNNMHHOSA-N 486.737 7.501 0 50 JKAA CC(=O)O[C@@H]1C(=O)C[C@]2(C)[C@@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C 257350199 VNIAPRSUVBTROP-SJWKYTQMSA-N 484.765 7.855 0 50 JKAA O=C(Nc1ccc(Cl)cc1)N1CC2(CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)OC1=O 263639676 DDIYQYVEOUPZMZ-UHFFFAOYSA-N 489.281 5.431 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3cc4ccccc4nc3N(C)C)C2=C1O 409414656 ZOUOKHXYMPSJDZ-RUZDIDTESA-N 479.584 5.686 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc4c(c3)OCCO4)C2=C1O 409415440 IKDQXIHHOYHNBO-VWLOTQADSA-N 471.557 5.308 0 50 JKAA Cc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(Br)cc23)c(C)cc1Cl 1875302559 WMIKHAHINHZIBT-UHFFFAOYSA-N 455.805 5.030 0 50 JKAA Cc1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccc5c(c4)CCCC5)on3)cc2)cc1C 2050024898 GWDYDUWXCDPYNE-UHFFFAOYSA-N 452.554 6.560 0 50 JKAA C[C@@](C(=O)N1C[C@H]2CCCN2c2ccc(Br)cc21)(c1ccccc1)C(F)(F)F 2325817643 JDRZDONJWOGRFP-UZLBHIALSA-N 453.302 5.285 0 50 JKAA O=C(Nc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccccc1 724384 KUQVYFNXFYQRLD-UHFFFAOYSA-N 465.578 5.584 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1Br 881853 CPSKLTIUZAKUTG-UHFFFAOYSA-N 496.386 5.701 0 50 JKAA COc1ccc(NC(=O)c2sc3nc(C(F)(F)F)cc(-c4ccccc4)c3c2N)cc1OC 1000003 AIILVXVLAKEFPE-UHFFFAOYSA-N 473.476 5.834 0 50 JKAA CC1(C)C(=O)[C@@](C)(CC(=O)c2ccc(Br)cc2)C(=O)O[C@H]1c1ccc(Cl)cc1 1140117 ZKWDOXDHFOHMPP-PGRDOPGGSA-N 463.755 5.575 0 50 JKAA C[C@H](C(=O)Nc1ccccc1C(F)(F)F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1146647 WTHQAQVYDZYWCF-MRXNPFEDSA-N 478.492 5.291 0 50 JKAA CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C)c1 1148735 YOXWVYZBFOYITA-UHFFFAOYSA-N 479.389 5.085 0 50 JKAA Cc1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)nc3sc4c(c3c2=O)CCCC4)cc1 1827078 LAJOYDRPVPCMMP-UHFFFAOYSA-N 487.477 7.234 0 50 JKAA CCCCOC(=O)c1cc(-c2cc(C(=O)OCCCC)c3ccccc3n2)nc2ccccc12 2270552 ZKOHXQGFGKJWGU-UHFFFAOYSA-N 456.542 6.364 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 2750048 BGEMBHOAPKDZFD-UHFFFAOYSA-N 494.466 5.896 0 50 JKAA Cc1ccc(NC(=O)CSC2=N/C(=C/c3cccs3)C(=O)N2C2CCCCC2)c(C)c1 2785492 DCFSHGNDEDPQOR-KGENOOAVSA-N 453.633 5.609 0 50 JKAA Cc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(Br)c2)cc1 2862117 NHORZAJFOUVJTN-HSZRJFAPSA-N 474.354 5.918 0 50 JKAA Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnn(C)c3C)c3cc(Br)ccc3n2)cc1 2867639 WACJYTLYYGHICB-OAHLLOKOSA-N 463.379 5.506 0 50 JKAA Nc1ccc(-c2ccc(N3C(=O)c4cccc5c(C(=O)c6ccccc6)ccc(c45)C3=O)cc2)cc1 2924246 HQJSXLNNTZHMOA-UHFFFAOYSA-N 468.512 6.121 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 3130844 ZBRCWGFTQYJPAB-HNNXBMFYSA-N 485.651 5.715 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[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 3785416 MIJYXULNPSFWEK-GTOFXWBISA-N 456.711 7.234 0 50 JKAA endogenous,in-man COC(=O)c1ccccc1NC(=O)CCc1c(C)nc2cc(-c3ccc(Cl)cc3)nn2c1C 8598419 MXHGZRKOPHERGT-UHFFFAOYSA-N 462.937 5.024 0 50 JKAA Cc1ccc(CN2CCSc3ccc(C(=O)N4CCN(c5cc(C)ccc5C)CC4)cc32)cc1 8604368 YWNOUYVDSUBZMP-UHFFFAOYSA-N 471.670 5.687 0 50 JKAA CCCCCOc1c(Cl)cc(C(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1Cl 8869661 KHTSTYZXSDKHFS-INIZCTEOSA-N 490.474 5.453 0 50 JKAA Clc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 12192726 OSHDLPNREINMOV-IRLDBZIGSA-N 474.185 6.998 0 50 JKAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2ccccc2C(F)(F)F)CC3)cc1Cl 12457090 TUPAIAIQUPZXHW-QGZVFWFLSA-N 466.887 5.248 0 50 JKAA Cc1ccccc1-c1cccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC(C)C)c1 14752977 PZINRVVNGSVXGV-UHFFFAOYSA-N 496.655 5.512 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCC(C)CC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccccc1F)C2 14989234 ZCLFYPLLFPPXPV-XMMPIXPASA-N 497.035 6.200 0 50 JKAA COc1ccc(CN(C(=O)[C@H](C)c2n[nH]c(=O)c3ccccc23)C2CC2)cc1OC1CCCCCC1 15007315 LHDSONKJWJSQQJ-LJQANCHMSA-N 489.616 5.328 0 50 JKAA O[C@@H](CN1CCN(C/C=C/c2ccccc2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 19313135 UAAIAELDYVRREY-BSBODGDASA-N 494.466 5.793 0 50 JKAA CCC1(C)c2ccc(o2)C(C)(CC)c2ccc(o2)C(C)(CC)c2ccc(o2)C(C)(CC)c2ccc1o2 25784032 MKDWUNHBQOPTAI-UHFFFAOYSA-N 488.668 9.236 0 50 JKAA Cn1ncc2c1-c1c(Oc3ccc(OCc4ccc5ccccc5n4)cc3)sc(C(N)=O)c1CC2 33973075 QGAMAWMLTUNPAB-UHFFFAOYSA-N 482.565 5.266 0 50 JKAA c1ccc(-c2c3c(c(-c4ccccc4)c(-c4ccccc4)c2-c2ccccc2)CCCCC3)cc1 71782964 ZUYWCIPMPSEROX-UHFFFAOYSA-N 450.625 9.624 0 50 JKAA Cc1cc(C)cc(OC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)c2)c1 239173743 OOKIURRGWGGKCX-RMUDUWAUSA-N 453.538 5.596 0 50 JKAA COc1ccccc1N1C(=S)N[C@H]2c3ccccc3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(Cl)cc1 242463636 DGFUQPASFYBDFS-SLSDLSHTSA-N 479.989 5.148 0 50 JKAA C[C@H](CCC(=O)NCc1ccccn1)[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 252548518 PZIMRCURBIMAQI-CYKNIFSVSA-N 482.709 5.105 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=C([N+](=O)[O-])C[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253497485 HBNDZPJHNAAEAB-HYZZZALXSA-N 473.698 7.564 0 50 JKAA CCCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(OC)c(Cl)c2)cc1 822995991 IQTQOTOOLAJBRZ-UHFFFAOYSA-N 492.044 6.633 0 50 JKAA CCOc1ccc2nc(S[C@H](C(=O)Nc3ccc(F)c(F)c3)c3ccccc3)sc2c1 823388008 ORTLJRDKFBJCOK-NRFANRHFSA-N 456.539 6.445 0 50 JKAA COc1ccccc1[C@@H]1CCN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)C1 1776003012 QVAZTCPNBRNTIA-MRXNPFEDSA-N 451.979 5.687 0 50 JKAA CC(C)CCNC(=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 1857525635 RUCQZNHCAMTJQP-PORDPGEHSA-N 461.731 5.556 0 50 JKAA COc1ccc([C@@H](O)[C@@H](C)NC(=O)Cc2sc(-c3cccs3)nc2-c2ccccc2)cc1 2325860862 XNZGVRKXFHNLDH-GYCJOSAFSA-N 464.612 5.328 0 50 JKAA Cc1ccc(N(C[C@H](O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 623541 BJZDJDCSGPGGSG-XMMPIXPASA-N 484.621 5.668 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)NC(=S)Nc3ccccc3O)c3ccccc3n2)c1 647919 IPVGQFLHGVMYGF-UHFFFAOYSA-N 471.582 5.769 0 50 JKAA CC(C)Oc1ccccc1NC(=O)CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1 704488 JAQMSMDTSRTYAG-UHFFFAOYSA-N 462.550 5.591 0 50 JKAA COc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(=O)c3cccs3)c3ccccc3)C[C@@H]2C)cc1 841611 LGVZJFGNTDADCD-FNZWTVRRSA-N 482.605 6.584 0 50 JKAA CCOc1ccc(-c2csc3ncn(CC(=O)Nc4c(CC)cccc4CC)c(=O)c23)cc1 958890 RIDZXCZOXHAQPC-UHFFFAOYSA-N 461.587 5.287 0 50 JKAA NC(=O)c1c(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)sc2c1CCC2 999913 OPNUZZCDICDJQN-UHFFFAOYSA-N 451.331 5.067 0 50 JKAA O=C(NCc1cccc(Br)c1)c1cc(-c2ccccn2)nc2c(Cl)cccc12 1073515 GOJXRHVTTDFQFN-UHFFFAOYSA-N 452.739 5.643 0 50 JKAA CC(C)c1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 1132904 DGTUPSXLKCGFFA-UHFFFAOYSA-N 461.993 5.678 0 50 JKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4C)cc3n2)cc1 1154863 RLOIIWFWVJUTKY-UHFFFAOYSA-N 450.926 5.107 0 50 JKAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1 1161267 TXLFUTMVOGJQQB-MRXNPFEDSA-N 491.034 5.577 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)cc1 1172223 REYRVXMIBYSDOX-UHFFFAOYSA-N 467.554 5.099 0 50 JKAA COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)C)c3)c3ccccc23)cc1 1179636 XAICWUQDFVDKFA-UHFFFAOYSA-N 476.602 5.434 0 50 JKAA COc1ccc(-n2c(SCc3ccc(F)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 1828377 MKXYPXXPBVFUCO-UHFFFAOYSA-N 452.576 5.766 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)sc2c1CCCCCC2 2081376 DSPHQTOVTHXNDW-UHFFFAOYSA-N 484.621 6.970 0 50 JKAA CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c3ccccc13)Nc1ccc(Br)cc1-2 2087102 CALIAIHQDBCQJX-OAQYLSRUSA-N 495.402 6.078 0 50 JKAA CC(C)Oc1cccc(-c2cc(C(=O)NC(=S)Nc3ccccc3Cl)c3ccccc3n2)c1 2108693 SZLRCGQUNCVUAY-UHFFFAOYSA-N 476.001 6.469 0 50 JKAA O=C(Oc1cccc2ccccc12)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 2578190 FVDIBXLXCAIZDQ-UHFFFAOYSA-N 488.768 7.690 0 50 JKAA CCOC(=O)c1c(N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 2688082 AUQNGRNYKVJGKO-LJQANCHMSA-N 475.825 5.342 0 50 JKAA CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6nc(C)cc6C)o5)nc4c23)C1 2799611 ZDBSZSUJTVEOJG-KRWDZBQOSA-N 474.634 6.002 0 50 JKAA FC(F)(F)c1ccccc1NC(=S)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl 2809060 QGZUJTSIUUOIFD-UHFFFAOYSA-N 479.742 6.719 0 50 JKAA CCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1 2984377 AXMBMMYINNXHSE-UHFFFAOYSA-N 459.571 6.027 0 50 JKAA Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)CCn3nc(C)cc3C)c(-c3cccs3)nc2c1 11785607 QXFNTCWILAPJEK-XMMPIXPASA-N 488.657 5.683 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccc(F)cc1F)C1CCN(Cc2ccc3c(c2)CCO3)CC1 11786929 JQIWPYDABQICDH-VWLOTQADSA-N 480.555 5.088 0 50 JKAA CC[C@@H](NC(=O)[C@H]1CC(=O)c2sc(NC(=O)c3c(F)cccc3Cl)nc2C1)c1cccs1 12282026 FFCBEUJDTACGKZ-BXUZGUMPSA-N 491.997 5.262 0 50 JKAA COc1ccc(OC)c([C@H]2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)c1 13124569 OPVSAEQTOOVKEQ-AREMUKBSSA-N 468.557 5.707 0 50 JKAA Cc1ccc2c(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)cc(-c3ccccn3)nc2c1C 13321667 YHXUBZBMCXDIIQ-UHFFFAOYSA-N 480.656 5.640 0 50 JKAA Cc1ccc(-c2ccc(/C=C3\NC(=O)N(c4cccc(Cl)c4)C3=O)o2)c(Br)c1 14009868 VYLPTGLNRJVCKT-WQRHYEAKSA-N 457.711 5.768 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc(F)cc2)CC1 14963268 MHTMESMJSGUOQP-SANMLTNESA-N 452.545 5.462 0 50 JKAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)c2c1 16392103 WWLTUEGKKPSNGL-UHFFFAOYSA-N 491.448 5.659 0 50 JKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1cccc2c(-c3ccccc3)ccnc12 18268911 LDFAPPOTGLLGMW-QYVRTBTHSA-N 478.551 6.298 0 50 JKAA CCCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3ccccn3)nc3c(C)c(Cl)ccc23)s1 20568630 QSKNEOWDSUBWBJ-UHFFFAOYSA-N 479.989 6.312 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(OC)ccc2OC)cc1 25582201 HQRZAYHIFPLNHY-WIOPSUGQSA-N 450.922 5.608 0 50 JKAA OC1=C[C@@]2(CCC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc4ccccc4c3)=NN12 100671099 HGBYSQGUFMWMCE-ILBGXUMGSA-N 461.359 6.468 0 50 JKAA CSc1nc2n(n1)[C@H](c1ccc(Br)cc1)C=C(c1ccc(Br)cc1)N2 100701058 JBTADPFNARNLAA-INIZCTEOSA-N 478.213 5.581 0 50 JKAA O=c1/c(=C\c2ccccc2)sc2n1[C@H](c1ccccc1)[C@H]1CCCC(=C3SCCCS3)[C@@H]1N=2 226325467 FGZWXCFYVCSFAJ-WWHNSDQPSA-N 490.719 5.212 0 50 JKAA CO[C@]12C(=Nc3ccccc31)[C@H](c1ccccc1)[C@H](c1ccccc1)[C@]21C(=O)c2ccccc2N1C 239302538 FKMVZEYQIQFFGM-RMVGYSHESA-N 470.572 6.267 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc(C(F)(F)F)cc3)C2=C1O 409415371 CZLDOGUQGMJGQF-HSZRJFAPSA-N 481.518 6.556 0 50 JKAA CCCC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 1772492017 FIZHQYRFEXOULK-FNTRZRGDSA-N 483.737 6.326 0 50 JKAA C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(-c4ccc(C(F)(F)F)cc4)n3)c2)C[C@@H](C)O1 1775964870 JDIKYLZWNAJNFZ-GASCZTMLSA-N 482.549 5.294 0 50 JKAA COc1cccc([C@H]2[C@@H](C(=O)N(CC3CC3)c3ccc(Cl)c(Cl)c3)CC(=O)N2C2CC2)c1 1875346844 NRJOKIFUWJHNIS-RDPSFJRHSA-N 473.400 5.497 0 50 JKAA CCOC(=O)[C@H](Cc1cc(Cl)sc1Cl)NC(=O)[C@@H](c1ccccc1)c1ccccc1C 1875347061 PZTMPNUDZCYYLE-FPOVZHCZSA-N 476.425 5.786 0 50 JKAA Cc1ccc(O)c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)c1 726439 CPJDXDIKRCACAV-UHFFFAOYSA-N 491.267 5.444 0 50 JKAA COC(=O)c1cc(NC(=O)c2c(C)c(-c3ccc(OC)cc3)nc3ccccc23)cc(C(=O)OC)c1 1140237 FUEBCDWHFDAEFQ-UHFFFAOYSA-N 484.508 5.044 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 1144199 RXGXBODRORQGSO-UHFFFAOYSA-N 474.557 5.635 0 50 JKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 1204127 WEGYKKLVNZQNJI-UHFFFAOYSA-N 456.371 5.748 0 50 JKAA CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)nc2c1 1840485 ZFPQSGLEQMMYAB-HNNXBMFYSA-N 494.975 6.940 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(O)c1)Nc1ccc(Br)cc1-2 2094793 YYIMPNUIGNZACP-LJQANCHMSA-N 489.395 5.411 0 50 JKAA CCOc1cc(OCC)c(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 2164617 BKBQRTUMBFFOLA-NVMNQCDNSA-N 482.783 6.141 0 50 JKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 2210288 MHHKPQSTMXPLKP-UHFFFAOYSA-N 489.906 5.789 0 50 JKAA O=c1c2ccccc2nc(SCc2cccc(C(F)(F)F)c2)n1-c1ccc(Br)cc1 2259680 WCUJTFQYGHCBIJ-UHFFFAOYSA-N 491.332 6.459 0 50 JKAA CCOc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nc3ccccc3c2=O)cc1 2259751 KMGSSUQFBJJMFV-UHFFFAOYSA-N 457.382 6.384 0 50 JKAA O=C(CSc1nnc(CNc2ccc(Cl)cc2)n1-c1ccccc1)c1ccc(F)cc1 2544647 HZJXGEIMUJOENZ-UHFFFAOYSA-N 452.942 5.647 0 50 JKAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Br)c1 2585890 KGNRGFVZQISFCT-QFIPXVFZSA-N 466.331 5.504 0 50 JKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(C(F)(F)F)cc2)cc1 2872949 YSLXBRWORJQABJ-UHFFFAOYSA-N 457.492 6.078 0 50 JKAA CCOC(=O)c1c(NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)sc2c1CCCC2 2972274 JGTDEELIATVZHC-OAQYLSRUSA-N 476.598 5.304 0 50 JKAA CCCCCC(=O)N[C@@H](NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 3183877 VTWDZJJJVKZFMK-ZDUSSCGKSA-N 499.213 6.038 0 50 JKAA CCOC(=O)c1cc(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)cc(C(=O)OCC)c1 6385980 PMLOLVWZHKWOOM-UHFFFAOYSA-N 483.524 5.211 0 50 JKAA O=C(OC[C@@H]1CCCN2CCCC[C@H]12)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 8868886 OFMRCMZEVATFDR-WMLDXEAASA-N 480.968 5.167 0 50 JKAA O=C1N/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C(=O)N1Cc1ccccc1F 9262785 LDTMQUYPDCXUBY-VCHYOVAHSA-N 475.701 5.595 0 50 JKAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N(C)Cc2ccsc2)C1 12099502 NENUIJRJMPPSHP-HXUWFJFHSA-N 492.641 5.413 0 50 JKAA CCOc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(OC3CCCC3)cc2)cc(OCC)c1OCC 12411419 YMJIJUXVNJPZKI-QFIPXVFZSA-N 485.577 5.150 0 50 JKAA Cc1cccc2c(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)cc(-c3ccncc3)nc12 13321647 KOZWAAIXIZMVRM-UHFFFAOYSA-N 466.629 5.332 0 50 JKAA O=c1c2c3c(sc2ncn1Cc1cc2ccccc2s1)C[C@H](NCc1ccccc1F)CC3 14978377 JOVWAGKDKAQNSP-GOSISDBHSA-N 475.614 5.507 0 50 JKAA CC(C)(C)[C@@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1[C@H](c1ccccc1)N1CCOCC1 15636808 POXRSYZUPTXBOI-ZMENTAJCSA-N 486.447 5.702 0 50 JKAA CCCCOc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1 19732696 ZRGRHAVWRIADIQ-NDEPHWFRSA-N 466.021 6.684 0 50 JKAA CCCOC(=O)c1c(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)sc(C)c1-c1ccc(OC)cc1 20562501 YFGDDTLEFQMYCL-LEWJYISDSA-N 484.017 6.695 0 50 JKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4)c3)c12 20606503 KIKQDESWAXXJQW-UHFFFAOYSA-N 482.975 5.757 0 50 JKAA CCCCCC[C@@H](Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)C(=O)O 40393731 FQMPYBCEABTPIK-OAQYLSRUSA-N 470.038 6.925 0 50 JKAA in-vitro Cc1cc(=O)c(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c(CCc2ccccc2)n1Cc1ccncc1 102453593 TYIQEBOMCNBLIS-NJHZRGNWSA-N 483.656 5.426 0 50 JKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCC(C)(C)N5[O] 118915375 ODDFHESUNMAHDN-PIJLTLNDSA-N 472.778 8.260 0 50 JKAA Cc1oc2c(C)c3oc(=O)c(CCC(=O)NC[C@H]4CCCN5CCCC[C@@H]45)c(C)c3cc2c1C 170613379 CRQJLYHMKYQRQL-YKSBVNFPSA-N 464.606 5.086 0 50 JKAA CCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)cc1 245309341 CFBQIAMWYCHNHS-JCYYIGJDSA-N 498.623 6.214 0 50 JKAA CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@H]([C@@H](C)C(=O)OC)CC[C@H]1C 247818850 HGSNVZBVAOWESL-SQVPXGIBSA-N 479.661 6.301 0 50 JKAA O=C(c1cccs1)N1N=C(c2cccs2)C[C@@H]1c1ccccc1NS(=O)(=O)c1ccccc1 252499413 SAGPKTALEIWXMK-OAQYLSRUSA-N 493.635 5.602 0 50 JKAA Cc1c(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)ccc2c(-c3ccccc3)cc(=O)oc12 252694856 QWADFNNXNMEPJP-XUTJKUGGSA-N 491.584 6.005 0 50 JKAA biogenic CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@H](Nc2cccc(-n3cnc4ccccc43)n2)C1 952878550 ALKPXHJHHMCGAW-FYYLOGMGSA-N 487.579 5.765 0 50 JKAA O=C(N=c1[nH]nc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 1857799984 SOQNCNSONLTLLH-UHFFFAOYSA-N 492.391 6.039 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(-c3nnc(NC(=O)[C@H]4C[C@H]4c4cc(C)cc(C)c4)s3)o2)cc1 1857800413 ARXPGKYDACIGFS-SFTDATJTSA-N 487.581 6.001 0 50 JKAA Cn1cc(S(=O)(=O)N[C@@H](c2ccc(Cl)cc2)c2cccc(C(C)(C)C)c2)c(C2CCC2)n1 1875342892 LZJADOZEIKXUBJ-QHCPKHFHSA-N 472.054 5.706 0 50 JKAA CN(Cc1ccccc1Oc1ccc(Cl)cc1Br)c1ccc2ncnc(O)c2n1 2325823830 GAEAOLXUHSSJJR-UHFFFAOYSA-N 471.742 5.575 0 50 JKAA CCOC(=O)c1sc(CC2CCN(C(=O)c3[nH]c4ccc(Cl)cc4c3Cl)CC2)nc1C 2325875452 SJHSIGBRUZWSSP-UHFFFAOYSA-N 480.417 5.511 0 50 JKAA C[C@](NC(=O)Cc1c[nH]c2cccc(OCc3ccccc3)c12)(C(=O)O)c1ccc(C(F)(F)F)cc1 2325877532 SXSUKYFIFGBTBA-AREMUKBSSA-N 496.485 5.424 0 50 JKAA Clc1ccc([C@H]2C[C@@H](c3ccc(I)cc3)Nc3ncnn32)c(Cl)c1 633974 BUEMMNABSZLGJH-JKSUJKDBSA-N 471.129 5.336 0 50 JKAA Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C(=O)NCc4ccc(Cl)c(Cl)c4)c3N2)cc1 650949 UALCOCHCYPZBGP-MOPGFXCFSA-N 465.331 5.791 0 50 JKAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc(Br)cc1 1095595 NJDJLLBIZFEDFT-HSZRJFAPSA-N 470.750 5.110 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 1127117 AFUUHATUXCWXIP-UHFFFAOYSA-N 491.440 5.952 0 50 JKAA Cc1cc(C)cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 1154379 BZUMNVFGTQLCEL-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5ccccc5c4Cl)cc3n2)cc1Cl 1166142 OVLRIHHATKEYFS-UHFFFAOYSA-N 483.380 6.511 0 50 JKAA Cc1ccccc1CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3 1816367 AXORDIIDUBLGKC-UHFFFAOYSA-N 453.032 6.580 0 50 JKAA CCCOc1ccc(-c2cc(C(=O)N3CCCCCC3)c3cc(Br)ccc3n2)cc1 2766931 TWGLCCGKVTZFTC-UHFFFAOYSA-N 467.407 6.469 0 50 JKAA Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccc(Cl)cc5)nnc23)CCC4)cc1 2867406 QWGBQFHEGHTFTK-UHFFFAOYSA-N 479.030 5.838 0 50 JKAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 2876902 BZUQCTUXRCMXTL-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA COc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2939331 GESWSAJJYQKKHX-UHFFFAOYSA-N 482.380 6.237 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCCC2 2947414 TXSNRCHCHGSNMV-UHFFFAOYSA-N 452.551 6.059 0 50 JKAA O=C(CSc1nc2ccccc2c2nc(-c3ccccc3)nn12)Nc1ccc(Br)cc1 2969583 NOFIEFRKZFBTNQ-UHFFFAOYSA-N 490.386 5.438 0 50 JKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1c2ccc(F)cc2CC[C@H]1C 5948073 PHLLXKWEKBKLDK-MRXNPFEDSA-N 468.619 6.193 0 50 JKAA CCCCN(CCCC)c1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCCCC2)n1 8857513 BRDCDTOFXJGYIX-UHFFFAOYSA-N 483.007 6.180 0 50 JKAA CSc1ccccc1C(=O)N1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 12039086 ZVIBRPRULYJFGX-HSZRJFAPSA-N 496.673 5.845 0 50 JKAA Nn1c(SCc2ccc(Cl)cc2Cl)nnc1SCc1ccc(Cl)cc1Cl 12428495 XSKBBTWRTPDECC-UHFFFAOYSA-N 466.246 6.190 0 50 JKAA O=C(NC1CCCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc3ccccc3c2)C1 14746407 VNJPNKFLPYYUTQ-PWUYWRBVSA-N 482.668 5.904 0 50 JKAA C[C@H](Cc1cncs1)NC(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 14885187 FJSIDKVIKLUXOQ-QGZVFWFLSA-N 473.602 5.221 0 50 JKAA CCN(CC)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1cccc(F)c1 14959196 YQMSUPSWPVWEAR-UHFFFAOYSA-N 450.510 5.081 0 50 JKAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)c3cccc(F)c3)CC2)cc1OC 14984751 UEROTGUQCJIHSG-UHFFFAOYSA-N 477.511 5.476 0 50 JKAA COc1ccc(Cl)cc1-c1nnc(SCc2csc(-c3cccc(C(F)(F)F)c3)n2)n1C 20427883 BJVHWMDWCIKAFS-UHFFFAOYSA-N 496.967 6.579 0 50 JKAA CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12 49112229 HTOJZPHWNDZOPQ-UHFFFAOYSA-N 471.509 5.619 0 50 JKAA in-vitro CC(=O)CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253611210 IEVKDEIMGJZYNI-MKCGYBHQSA-N 470.738 7.919 0 50 JKAA CSc1ccc2cc(CNCCc3nc4ccccc4[nH]3)c(=O)n(Cc3ccccc3Cl)c2c1 299785092 JLLTWVUGQDMEHI-UHFFFAOYSA-N 489.044 5.634 0 50 JKAA Cc1ccccc1[C@H]1CCN(c2nnc(-c3nnc(O)c4ccccc34)n2Cc2cccc(F)c2)C1 1875322369 QIGSDCAEBMOPCL-FQEVSTJZSA-N 480.547 5.084 0 50 JKAA COc1ccc(-c2oc3c(ccc4cccnc43)c2CC(=O)NCC2(N(C)C)CCCCC2)cc1 2049513422 RYTRGNAMWFDVHN-UHFFFAOYSA-N 471.601 5.580 0 50 JKAA C[C@@H](C(=O)Nc1cc(-c2cccc(Cl)c2)nn1-c1ccccc1)c1cn(C)c2ccccc12 2325842855 KUGGPKRSXWDWAH-GOSISDBHSA-N 454.961 6.427 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)Nc2ccccc2C)c1C 648375 OHMFTXFAOVHEEF-UHFFFAOYSA-N 452.532 5.055 0 50 JKAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)CCC5)cc3N2)cc1 1070185 ZWXDKAHSJJDXSH-TZIWHRDSSA-N 456.468 5.293 0 50 JKAA O=C(CCC(=O)Nc1ccccc1Oc1ccccc1)Nc1ccccc1Oc1ccccc1 1114628 FTHCEQXOETUEBO-UHFFFAOYSA-N 452.510 6.629 0 50 JKAA Cc1ccccc1NC(=O)c1sc(NC(=O)CSc2ccccc2)c(C(=O)OC(C)C)c1C 1116699 HISFYZKISDKTDT-UHFFFAOYSA-N 482.627 5.913 0 50 JKAA COc1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)cc1 1204939 GGQWXJQFOMDJBY-UHFFFAOYSA-N 472.566 5.343 0 50 JKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccc(Br)cc1 1935442 IVAWPDDCRXGQSW-UHFFFAOYSA-N 494.794 6.025 0 50 JKAA COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1Cl 2812415 HUPJQYGQLLLQOB-UHFFFAOYSA-N 496.032 6.025 0 50 JKAA CSc1cccc(NC(=O)c2ccccc2OCC(=O)N2c3ccccc3CCc3ccccc32)c1 2839841 UZCGBNJKBRPJFP-UHFFFAOYSA-N 494.616 6.503 0 50 JKAA COc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccccc1Cl 2850372 HQXPRPJPJIKQTA-ZDUSSCGKSA-N 493.774 6.314 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 2981760 YSSUENPLAQNIIS-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OCCOc1ccc(C)cc1C 2986624 GOIDNDUAKUTXRO-JCMHNJIXSA-N 477.944 5.768 0 50 JKAA COc1ccc(CSc2nnc3n(-c4ccccc4)c(=O)c4c5c(sc4n23)C[C@@H](C)CC5)cc1 8432448 MPNHPIMXNFEKMP-INIZCTEOSA-N 488.638 5.521 0 50 JKAA Cc1ccc(C)c(N2CCN(C(=O)c3ccc(NC(=O)c4nsc5ccccc45)cc3)CC2)c1 8599432 FJLMMPNUVHJFGL-UHFFFAOYSA-N 470.598 5.128 0 50 JKAA CC(=O)Nc1ccc(C(=O)N(Cc2ccncc2)Cc2ccc(OCc3cccc(F)c3)cc2)cc1 11785401 JWTPARUPLIHHJV-UHFFFAOYSA-N 483.543 5.601 0 50 JKAA COC[C@@H]1CCCCN1C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 11786282 ADWJKAIINJMHIQ-QFIPXVFZSA-N 460.578 5.045 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCOc4ccc([C@H](O)c5cccnc5)cc4C3)ccc21 11996155 FGRCNYDXJQYPAI-PMERELPUSA-N 463.581 5.686 0 50 JKAA Cc1c(Cl)cccc1NC1=C2C[C@H](C(C)(C)C)CC=C2N(c2cccc(Cl)c2C)C1=O 12372472 LCEWCVODCXRCPJ-QGZVFWFLSA-N 455.429 7.663 0 50 JKAA Cc1ccc(CN2CCC(c3nnc(SCc4ccc(F)cc4)n3Cc3ccccc3)CC2)o1 12509075 LMXKNNOHIZOCMR-UHFFFAOYSA-N 476.621 6.039 0 50 JKAA O=C(Nc1nc(-c2cccc(Br)c2)cs1)Nc1ccccc1Br 13746007 ZXWVTOJNVMISTP-UHFFFAOYSA-N 453.159 5.979 0 50 JKAA CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1ccc(SC)cc1)CC2 14531116 LKPVPPXPAWRJHF-UHFFFAOYSA-N 473.642 5.381 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 16361590 YYWCZTWLXKXLQH-UHFFFAOYSA-N 481.021 5.963 0 50 JKAA Cc1ccccc1-n1c(SCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O 16448689 KQQLUCZWZSZVEI-UHFFFAOYSA-N 465.372 5.432 0 50 JKAA COc1ccc([C@@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)cc1 20248321 JOFRNLZJRWLTSM-SFHVURJKSA-N 461.490 5.906 0 50 JKAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(C(F)(F)F)c2)C(=O)N1c1ccccc1Cl 137928803 VMZODESNPGWALM-PCCBWWKXSA-N 472.850 5.410 0 50 JKAA CCCCSC(SCCCC)[C@@H]1O[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]21 222091916 AYAUVKWJVZMGEG-JQSCXEDISA-N 488.715 6.976 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cc(Br)ccc4OC)Oc4ccccc4[C@H]3C2)cc1 248260154 VQUBOJBLQPFYDX-QPPBQGQZSA-N 465.347 5.709 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]4[C@@]34CC[C@]2(C1)O4 257350463 XQOKXGRKPAHQGL-VKKRUJTFSA-N 456.711 7.481 0 50 JKAA CC(C)Cn1ccc2c(NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cccc21 263586657 WPGQJWTVZUAELH-DEOSSOPVSA-N 488.632 5.864 0 50 JKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc(-c4ccccc4)o3)C2=C1O 888090462 AQHRAVACPVRZIJ-NDEPHWFRSA-N 479.580 6.797 0 50 JKAA CN(C(=O)[C@@H]1C[C@@]12CCc1cc(Br)ccc12)[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 1875346829 NNPPCWWICFODAF-KYPHJKQUSA-N 498.823 6.694 0 50 JKAA CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2cccc(Cl)c2)c1C 666352 XXMIQXHYQAUGLB-UHFFFAOYSA-N 456.951 5.320 0 50 JKAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(Br)c2)cc1 716868 ZOZXMACHWZWICI-RUZDIDTESA-N 475.386 6.117 0 50 JKAA biogenic,in-vitro CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)cc1 1139501 BRMWHLZGCDEZJX-UHFFFAOYSA-N 459.575 5.076 0 50 JKAA CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)cc(OCC)c1OCC 1200606 DOKMTRJNOSKDJO-CQSZACIVSA-N 461.580 5.108 0 50 JKAA CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(=O)c1ccc(Cl)cc1 1452052 MSLHGAIDOARFPC-UHFFFAOYSA-N 473.385 5.707 0 50 JKAA Cc1ccc(NC(=O)Nc2sc(C)c(-c3ccc(C(C)(C)C)cc3)c2C(=O)OC(C)C)cc1 2089726 YAGNLUIBLFLYPJ-UHFFFAOYSA-N 464.631 7.539 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)O)cc1)Nc1ccc(Br)cc1-2 2094348 HVVFCWVHDHCVLN-GOSISDBHSA-N 487.379 5.395 0 50 JKAA O=C(Nc1ccc(Cl)cc1)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 2305295 GEVMNDMEFWXNRS-CABCVRRESA-N 489.712 6.756 0 50 JKAA CCOc1cc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc(OCC)c1OCC 2974382 BBLFBIOFMMFAAT-UHFFFAOYSA-N 462.571 6.412 0 50 JKAA COc1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc(OC)c1O 2977812 MHFATOCICPBSAC-HSZRJFAPSA-N 474.542 5.057 0 50 JKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)c3C)nc2c1 2986984 XEYCUZXROZMAIF-UHFFFAOYSA-N 473.598 6.334 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 8426653 QVLKBDVYCPYKEK-NZQKXSOJSA-N 457.744 6.399 0 50 JKAA Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)c1 9116956 KRYVKLITIYQYRP-UHFFFAOYSA-N 469.979 5.186 0 50 JKAA CC(=O)c1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccccc2Br)cc1 12380111 MOROEPQWQDLDGH-HYARGMPZSA-N 497.776 5.715 0 50 JKAA COc1ccc(CN(C(=O)c2ccc(N3CCCC3=O)cc2)C2CCCC2)cc1OC(C)C 12471107 KZRYIDSODKNPGC-UHFFFAOYSA-N 450.579 5.194 0 50 JKAA Cc1cc(CNC(=O)c2c3n(c(C)cc2=O)-c2ccc(Cl)cc2S[C@@H](c2ccsc2)C3)on1 14971037 QWSNNWJAEGYZFC-OAQYLSRUSA-N 498.029 5.477 0 50 JKAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCC[C@H](c4ccccc4)C3)c21 14972375 KUFHQCVGPLOGAD-QHCPKHFHSA-N 488.632 5.221 0 50 JKAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCCc1nc(-c2ccccc2)cs1)C3 14981954 XBAIUFKOAJNNJI-SFHVURJKSA-N 464.660 5.071 0 50 JKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(OC)c(OC)c1OC)CC2 16672243 DDOMRWXEWYORHL-RUZDIDTESA-N 483.992 5.531 0 50 JKAA C[C@@H](CN(C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)c1ccccc1 20256776 MVPHSRKJIRZQDV-IBGZPJMESA-N 464.038 5.844 0 50 JKAA Cc1oc2cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc2c(=O)c1-c1ccccc1 22780252 UQQNRWSCTFLSJE-QFIPXVFZSA-N 451.519 5.223 0 50 JKAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCCC[C@H]1c1cccnc1 244873587 WSNTXTHLXWKACR-AHKZPQOWSA-N 459.565 5.300 0 50 JKAA CC(=O)O[C@H]1C2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]34)[C@]2(C)CCC12OCCO2 257347374 GFUNUEKYZAURLO-URVZIPROSA-N 486.737 7.313 0 50 JKAA Cc1c([C@H]2CCC(=O)N2Cc2ccccc2)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1C 334163520 VPPJZGVITSHGQK-AREMUKBSSA-N 477.564 5.147 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3cccc(OC(F)F)c3)C2=C1O 409414646 ZIKMYWLYIZIBOO-NRFANRHFSA-N 451.473 5.673 0 50 JKAA O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 1875256913 YTRRYAOTOWPCDW-MUUNZHRXSA-N 472.588 6.746 0 50 JKAA CC(C)Oc1cccnc1-c1nc([C@H]2CN3CCC[C@H]3CO2)n(-c2ccccc2Oc2ccccc2)n1 2325840016 MABSABMYVIKKSX-HFZDXXHNSA-N 497.599 5.445 0 50 JKAA COc1cc(OC2CC2)ccc1-c1nc(-c2ccc(N3CCCCC3)cc2)nn1C[C@H]1CCCO1 2325840113 PTCGSUUABTWXHK-XMMPIXPASA-N 474.605 5.331 0 50 JKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc(OC(F)F)c(OC)c1 655859 YZXFNCUUIWPJBB-UHFFFAOYSA-N 477.485 5.463 0 50 JKAA COc1ccc(CCN2C(=O)[C@@H](Oc3ccccc3C)[C@H]2c2ccccc2Cl)cc1OC 1080600 MEGMIXKCNCRCHB-RPBOFIJWSA-N 451.950 5.239 0 50 JKAA Cc1c(Br)ccc(NC(=O)CSc2nnc(CSCc3ccccc3)n2C)c1C 1108705 ZAJFHJHEEFEANG-UHFFFAOYSA-N 491.480 5.359 0 50 JKAA C[C@@H]1CCCc2sc3ncn4c(SCC(=O)c5ccc(Br)cc5)nnc4c3c21 1158255 LNCWJGYKBKQZQS-LLVKDONJSA-N 473.421 5.516 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OC(=O)c3ccccc3C)cc12 1799023 DFQJKFXXUCKZFF-UHFFFAOYSA-N 479.326 6.567 0 50 JKAA biogenic CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(CC)s3)nc3ccccc23)sc2c1CCC2 2112202 DWTLVELSTIBOPL-UHFFFAOYSA-N 476.623 6.505 0 50 JKAA O=C(COC(=O)C(c1ccccc1)c1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1 2751264 MELCBHBKTVQBGT-UHFFFAOYSA-N 450.490 5.464 0 50 JKAA COC(=O)c1sc2ncn3nc(-c4ccc(COc5ccc(Cl)cc5Cl)o4)nc3c2c1C 2799098 DSBYBVMTBXGEPD-UHFFFAOYSA-N 489.340 5.580 0 50 JKAA O=C1OC(c2cccs2)=N/C1=C/c1cc(Br)ccc1OCc1ccccc1F 2822716 IAFSVZHSAJDNKB-GZTJUZNOSA-N 458.308 5.573 0 50 JKAA C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(-c2ccccc2)cs1 2860367 IRJHFUSMQUNROO-UTKZUKDTSA-N 467.591 5.247 0 50 JKAA Cc1ccccc1Cn1ccc(NC(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)n1 2877022 QNDDCAUDCKMMIF-IEBWSBKVSA-N 486.523 5.410 0 50 JKAA COc1cccc2cc(-c3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(=O)oc12 2883537 KFRCPQJCAWDALK-UHFFFAOYSA-N 482.311 5.461 0 50 JKAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc(Oc2ccccc2)c1 2921130 KDBFLFAKNILNFA-UHFFFAOYSA-N 473.500 5.331 0 50 JKAA COc1cccc(/C=C/C2=NN(c3ccccc3F)[C@@H](c3cccc(OC)c3OC)C2)c1OC 4256661 MVXAARUJQPCYLQ-POICXBNUSA-N 462.521 5.881 0 50 JKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC(=S)N1CCCCC1 9679174 QFFNXCYUBUXBOO-UHFFFAOYSA-N 496.770 6.300 0 50 JKAA O=C(c1cncs1)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCc2ccccn2)C1 11786512 ZVPWOOQNJPHKBI-UHFFFAOYSA-N 499.617 6.034 0 50 JKAA c1ccc(Cn2c(SC[C@H]3CCCO3)nnc2C2CCN(Cc3ccc4ncccc4c3)CC2)cc1 12247334 BDEDBQYGCZMRFB-AREMUKBSSA-N 499.684 5.525 0 50 JKAA COc1cc2c(cc1NC(=O)c1cc3nc(C(F)F)cc(C(F)F)n3n1)oc1ccccc12 13958062 GLNYTFZIHBVURY-UHFFFAOYSA-N 458.371 5.765 0 50 JKAA O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(CN2CCc3ccccc3C2)cc1 14186215 LVSCYNINSGTEKI-UHFFFAOYSA-N 465.553 5.020 0 50 JKAA COc1ccc(C(=O)N[C@H](Nc2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)cc1OC 19799946 VDLGQZCNTBQWPZ-INIZCTEOSA-N 472.583 5.549 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)sc2c1CC[C@@H](C)C2 20562517 PYJHIQUHKQCOTP-OAHLLOKOSA-N 491.012 6.780 0 50 JKAA FC(F)Oc1ccc(-c2cc(C(F)(F)F)c3c(-c4ccc5c(c4)OCO5)noc3n2)cc1 20615682 GSWUJAGMOARLHA-UHFFFAOYSA-N 450.319 5.906 0 50 JKAA O=C(c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1)N1CCN(Cc2ccccc2F)CC1 20616359 AYTMHVHQVVDPML-UHFFFAOYSA-N 488.510 5.203 0 50 JKAA COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1Br 22108621 HBGANYCMIGTRMR-UHFFFAOYSA-N 453.361 6.295 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3ccc4ccccc4c3)cc12 25580674 XIRMGBZZJIHADN-UHFFFAOYSA-N 470.528 6.715 0 50 JKAA CC(=O)O[C@@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C 28646881 PQNTWKDHNSWVPU-XUGVLKDKSA-N 468.766 8.740 0 50 JKAA O=C(c1ccc(Br)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN12 100708110 PFXFAFDNZKSOGF-UWJYYQICSA-N 473.779 5.917 0 50 JKAA COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@H]2NC(=S)N1c1cccc(C)c1 242548472 LMNWFECRYMLTQQ-UFPGJGBJSA-N 494.016 5.456 0 50 JKAA O=c1/c(=C\c2ccccc2)sc2n1[C@H](c1ccccc1)[C@@H]1CCCC(=C3SCCCS3)[C@H]1N=2 245255065 FGZWXCFYVCSFAJ-QPJPDWKMSA-N 490.719 5.212 0 50 JKAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C(C)(C)C)cc4)[C@H]3C2=O)c(C)c1 245312507 VFGVPJFOWZWFSG-TWJOJJKGSA-N 454.570 5.652 0 50 JKAA CC/C(=C/C=C/[C@@H]1C=C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@H]([C@@H](C)C(=O)O)CC[C@H]1C 245325921 HSZFOQSMGNAIJM-QHBPOGSUSA-N 465.634 6.213 0 50 JKAA CC(C)(C)[C@H]1CC[C@H]2OCCOCCO[C@H]3CC[C@@H](C(C)(C)C)C[C@@H]3OCCOCCO[C@@H]2C1 248198450 SHJRQDXUSZYABF-ZIPLCZFHSA-N 484.718 5.266 0 50 JKAA CCOC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@H]([C@H](C)CCC(=O)OC)CC[C@H]32)C1 257347944 ZVEMQMLASDHXDY-CKOPQQEISA-N 490.637 5.134 0 50 JKAA CC(=O)OC[C@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 257350567 YMUBNMQWOJKNJR-DODZERLZSA-N 462.627 5.072 0 50 JKAA CCOc1ccc([C@@H]2CN(C(C)=O)[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c32)cc1OC 1775965223 XUWJBHVGYAVSDX-RBISFHTESA-N 474.988 6.312 0 50 JKAA Cc1nnc(NC(=O)[C@@H]2C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)s1 1775977291 SPQHCQVCNYAJRK-DHIUTWEWSA-N 487.629 5.866 0 50 JKAA CC(C)[C@H](C(=O)Nc1ccc(Cl)cc1-c1cccc(Cl)c1Cl)N1Cc2ccccc2C1=O 1875347783 XEEWLBHOJGUZJU-HSZRJFAPSA-N 487.814 6.933 0 50 JKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cc(Cc2ccccc2)[nH]n1 2325825072 CNBHQHZGRHBBJC-VWLOTQADSA-N 478.379 5.762 0 50 JKAA O=C(NCc1cccs1)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 659113 GDURRSFHJLQNFK-HOTGVXAUSA-N 485.329 5.297 0 50 JKAA CO[C@H](C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H](OC)c3ccccc3)cc2)cc1)c1ccccc1 972814 JBNBXBVEUDKRCV-NSOVKSMOSA-N 480.564 6.006 0 50 JKAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)CCC5)c3N2)cc1OC 1068081 GLJCAUULMCIKRG-DENIHFKCSA-N 486.494 5.302 0 50 JKAA COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(Br)c(C)c4)nc3c2)c1 1172472 GILPOHKVBFSBNH-UHFFFAOYSA-N 467.319 5.835 0 50 JKAA Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1C 1186117 WQHHENTULOLSGV-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA O=C(Nc1cccc(NC(=O)Nc2ccc(Cl)cc2Cl)c1)Nc1ccc(Cl)cc1Cl 1226041 CGRHWFADALUTFD-UHFFFAOYSA-N 484.170 7.588 0 50 JKAA Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc2)c1 1904166 WTFWPMPLLODLAW-UHFFFAOYSA-N 484.552 5.318 0 50 JKAA O=C(CSc1nccc(-c2ccc(Br)cc2)n1)c1ccc(Cl)cc1Cl 2805431 MVVVTKRFYJGWIF-UHFFFAOYSA-N 454.176 6.188 0 50 JKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc2ccc3ccccc3n12 2830478 MLJMDFUGYVOKGO-UHFFFAOYSA-N 488.594 5.519 0 50 JKAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC(C(C)C)C(C)C)cc1 2979825 ASRWBPWAMTVCBH-UHFFFAOYSA-N 494.657 5.501 0 50 JKAA N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1ccc(OC(F)(F)F)cc1 3619482 QQQMLLGINNUKKH-OVWOPLSRSA-N 464.852 6.554 0 50 JKAA COC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 3634513 AKNZPLGRLJFZQL-ROUUACIJSA-N 455.576 5.413 0 50 JKAA O=C(N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)OCc1ccccc1 5119207 AXGBGCZDGIBZPI-MHZLTWQESA-N 497.616 6.091 0 50 JKAA Cc1ccc(OCc2nc(-c3ccc(C(=O)NCc4ccc(OC(C)C)cc4)cc3)oc2C)cc1 8592397 IXEQVGUVWKPHOB-UHFFFAOYSA-N 470.569 6.255 0 50 JKAA CCOc1ccc2nc(NC(=O)c3nc(SCc4ccccc4)ncc3Cl)sc2c1 8869002 XJKIJZBYWOAUSW-UHFFFAOYSA-N 456.980 5.683 0 50 JKAA CN(Cc1ccc(OCC[C@H]2CCCCN2C(=O)c2cccc(Cl)c2)cc1)Cc1cccs1 12158908 LEDBOLWAOKFVDL-XMMPIXPASA-N 483.077 6.497 0 50 JKAA COc1cc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc(OC)c1OC 12656284 VHGHQPVYSFVISC-NRFANRHFSA-N 453.516 5.038 0 50 JKAA biogenic O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NCc1cc(-c2ccccc2)on1)CC3 14879034 QBVGFKYMFKGEFQ-QFIPXVFZSA-N 496.636 5.393 0 50 JKAA O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCN(Cc2ccc(Cl)cc2)CC1 20028693 LJJZJFVSHFEIOT-UHFFFAOYSA-N 450.753 5.260 0 50 JKAA CCc1sc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Br 20191197 HACNXJPYILRBCO-UHFFFAOYSA-N 469.448 5.620 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)sc2c1CC[C@H](C)C2 20562515 PYJHIQUHKQCOTP-HNNXBMFYSA-N 491.012 6.780 0 50 JKAA CCCCc1oc2ccc(N)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 34587279 SPIIBUQYWNFELT-UHFFFAOYSA-N 478.677 7.260 0 50 JKAA in-vitro O=C(COc1ccc(-c2nnco2)cc1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 229517980 PXTUPXIDLSXONF-NFPHFAEXSA-N 470.485 5.125 0 50 JKAA CCCc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)c(Cl)cc12 238900270 IIXRMFGCDCVVOZ-WKILWMFISA-N 477.985 5.635 0 50 JKAA biogenic COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 245247573 WFWWQLUGFSTYAW-YKSBVNFPSA-N 489.786 6.906 0 50 JKAA O=C(c1ccc(F)cc1)[C@@H]1C[C@@H]1c1ccc([C@H]2C[C@H]2C(=O)c2ccc(Br)cc2)cc1 247798124 DQPSWZARSINVRR-MOUTVQLLSA-N 463.346 6.561 0 50 JKAA CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]23C)O1 253624627 PVLHOJXLNBFHDX-ZKOLIUNKSA-N 460.743 6.741 0 50 JKAA endogenous,in-man CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C 256602946 UMRPOGLIBDXFNK-WBSWLDKXSA-N 468.766 8.740 0 50 JKAA biogenic,in-vitro CCOC(=O)c1c(C)[nH]c(-c2ccccc2)c1[C@@H]1C(=O)N2c3c(cc(OC)cc31)C(C)=CC2(C)C 1848442433 MYZKBDZLWRNNPB-HSZRJFAPSA-N 470.569 5.849 0 50 JKAA C/C(=C\C=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857525166 WIDIORLKUZCAMX-GNUILMGHSA-N 492.747 9.005 0 50 JKAA CCOC(=O)c1ccc2nc(NC(=O)c3cc(-c4ccc(OC(C)C)c(C)c4)on3)sc2c1 1857799427 BCLSXHSAPFMJCB-UHFFFAOYSA-N 465.531 5.476 0 50 JKAA Cc1cc(CN(CC(C)C)C(=O)[C@@](C)(CC(F)(F)F)c2ccccc2)nc(N2CCCCC2)n1 1875347870 YDJHENZGQIHTTA-VWLOTQADSA-N 476.587 5.670 0 50 JKAA CC(C)(C)c1ccc(N(C(=O)c2ccccc2)[C@@H](C(=O)NC2CCCCC2)c2ccccn2)cc1 1875362922 YYPSCRRCNLPPAG-HHHXNRCGSA-N 469.629 6.216 0 50 JKAA COc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)c(Br)c(OC)c1OC 937370 XQOGNOTWWORKAS-UHFFFAOYSA-N 497.798 5.813 0 50 JKAA COc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4)ccc3o2)cc1Br 1180512 ZGBCOCUPMLXSTM-UHFFFAOYSA-N 459.321 5.067 0 50 JKAA COc1cccc(COc2ccc3c4c(c(=O)oc3c2OCc2cccc(OC)c2)CCC4)c1 2146195 KFLKGMCOYDDDGG-UHFFFAOYSA-N 458.510 5.457 0 50 JKAA biogenic COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(-c4nnc(S)n4-c4ccccc4C)c3N2)cc1 2793160 RFTLJWMEBOOFBF-IEBWSBKVSA-N 486.523 5.397 0 50 JKAA CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Oc3ccccc3)c2)s1 2842288 MYYCLXUOIQBEEC-HSZRJFAPSA-N 495.560 6.310 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2ccsc2C(=O)OC)sc2c1CCCCCC2 2853653 MUQYQJIVDHGFDQ-UHFFFAOYSA-N 452.623 5.241 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[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 3881983 MIJYXULNPSFWEK-KDQGZELNSA-N 456.711 7.234 0 50 JKAA endogenous,in-man COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 4122804 RZTDCACEPLKKQR-UHFFFAOYSA-N 479.580 5.372 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Br)cc2)cc1 6925006 SRIFLGRMEAYLCI-FYYLOGMGSA-N 469.766 6.353 0 50 JKAA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccc(Cl)cc1 8399524 QAOMWNBMQLBBHH-MTJSOVHGSA-N 483.376 5.351 0 50 JKAA O=C(NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1)c1cccc2ccccc12 11912897 ICYPQXFLONNTPM-UHFFFAOYSA-N 469.545 5.177 0 50 JKAA COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cc(OC)ccc3OC)CC2)c1 12150589 AJVCXSCCUCMFQZ-UHFFFAOYSA-N 496.611 5.611 0 50 JKAA O=C(c1ccccn1)N(C1CC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(F)c(F)c2)CC1 12244790 LLYQYPRIKJROMJ-NDEPHWFRSA-N 475.583 5.488 0 50 JKAA COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=S)Nc2ccccc2)cc1 13496997 POKYFHULMBELKE-QFIPXVFZSA-N 466.404 6.006 0 50 JKAA COC(=O)c1c(NC(=O)Nc2ccccc2Br)sc(C)c1-c1ccc(C)cc1C 13746468 RQEZKZABJBJMSG-UHFFFAOYSA-N 473.392 6.533 0 50 JKAA Cc1cc(=O)c(C(=O)NC[C@@H]2CCCO2)c2n1-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 14995981 LZIQGPGDOOWNLL-AOMKIAJQSA-N 487.046 5.159 0 50 JKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3ncccc3c2)CC1 14997177 OYIQIBDTTASWNN-LJAQVGFWSA-N 485.603 5.871 0 50 JKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccccc3)=NN12 19893802 NFNSAINBUNLRDQ-NFBKMPQASA-N 457.744 6.399 0 50 JKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc4ccccc4c3)nc21 20603889 KEYHTVFIMMNZAN-UHFFFAOYSA-N 493.510 6.681 0 50 JKAA Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@H](C)N2C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 20606159 WWIGFOIFFCLXRP-SJCJKPOMSA-N 474.512 5.053 0 50 JKAA CC(=O)n1cc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)c2ccccc21 25560143 QPLNRMBTVZHCSE-XUZZJYLKSA-N 476.330 5.899 0 50 JKAA O=C1[C@@H]2[C@H](C(=O)N1c1cccc3ccccc13)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 105311228 KIKOTLHHUZMWIV-FVEFGIFQSA-N 496.004 5.791 0 50 JKAA COc1cc(OC)cc(C2=NN(C(C)=O)[C@@H](c3cn(-c4ccccc4)nc3-c3ccccc3)C2)c1 170615609 KUXSVWMDZLNGMV-HHHXNRCGSA-N 466.541 5.254 0 50 JKAA COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n(Cc2ccccc2)c(=O)c1-c1ccc(Cl)cc1 221529253 LFJDEBIWMVUSKT-UHFFFAOYSA-N 487.939 5.457 0 50 JKAA O=C(Nc1cc(F)ccc1C(=O)N[C@@H]1CCNc2ccccc21)c1cccc(Br)c1 2325862184 MADDVCJGNSBJQI-HXUWFJFHSA-N 468.326 5.127 0 50 JKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)c1 1073874 ITNXQLNDMMHQAY-UHFFFAOYSA-N 476.330 5.407 0 50 JKAA COc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccc(F)cc5)c(N)c24)CC(C)(C)CC3=O)cc1 1100343 UMXXYFBHPBUPKA-UHFFFAOYSA-N 489.572 6.101 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@H]12 1101586 GIYGWRIKMADGQE-JFCXWDENSA-N 469.540 5.493 0 50 JKAA CC(=O)c1cccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 1121817 DYIQUQCHEUPVKG-UHFFFAOYSA-N 491.396 5.026 0 50 JKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)o1 1185274 CCDKQEANYUUTCK-UHFFFAOYSA-N 465.336 7.066 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C(=O)OC(C)C)c1C 1200530 HRKDHAWTSBUCCP-UHFFFAOYSA-N 471.406 5.663 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2)S(C)(=O)=O)cc1C 1204450 POKVINJLKBIABY-UHFFFAOYSA-N 450.604 5.645 0 50 JKAA O=S(=O)(c1ccc(-c2csc(Nc3ccc(Cl)c(Cl)c3)n2)cc1)N1CCCC1 1215209 WOVREXWUYSJLQF-UHFFFAOYSA-N 454.404 5.645 0 50 JKAA Cc1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)cc1C 1219381 YAJPFTBTBIEUGK-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccc(Br)cc1 2056964 IFRUQLPBVHWVNW-UHFFFAOYSA-N 453.361 6.052 0 50 JKAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 2585899 CUOIPSCYWJDJNE-JOCHJYFZSA-N 455.432 5.760 0 50 JKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc(OCc3ccccc3)c2)N1Cc1ccccc1 2859366 HYYWGWFVJRYHDW-NDEPHWFRSA-N 491.518 6.257 0 50 JKAA COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1c(C)cc(C)cc1C 2897810 HCKSWZPIAWSPTM-UHFFFAOYSA-N 485.367 6.210 0 50 JKAA COc1cccc(OCc2cc([C@@H]3Nc4ccccc4C(=O)N3Cc3ccccc3)ccc2OC)c1 2954303 JSFKCMRZOKQSFI-GDLZYMKVSA-N 480.564 6.050 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccccc1Cl 2972711 SQJBFFHOTUQUGD-UHFFFAOYSA-N 476.772 6.582 0 50 JKAA COc1ccc(C[C@@H]2c3c(cc(OC)c(OCc4ccccc4)c3OC)CCN2C)cc1OC 3124392 KOPLJIMOJIHJFE-JOCHJYFZSA-N 463.574 5.072 0 50 JKAA CCOc1ccc([C@H]2Oc3c(Br)cc(Br)cc3C=C2[N+](=O)[O-])cc1OC 3618885 ZMKLYBASIXPGGQ-GOSISDBHSA-N 485.128 5.370 0 50 JKAA CCOC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)CC1 8583032 SSKWGAWXTGVSBN-UHFFFAOYSA-N 474.992 5.829 0 50 JKAA COc1ccc(CCCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)c(C)c1 9302489 KTIIWBYJQXCFAE-UHFFFAOYSA-N 493.658 5.162 0 50 JKAA O=C(C1CCCCC1)N(Cc1ccc(OCc2ccc3c(c2)OCO3)cc1)C[C@H]1CCCO1 11999665 OJJQPCQMVVLMHN-XMMPIXPASA-N 451.563 5.082 0 50 JKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)COc3ccccc3)c2)cc1 12381688 JIFAJVFZJZULAB-UHFFFAOYSA-N 461.587 5.128 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3n2)cc1 15659843 OLFAIGBOGVENSA-UHFFFAOYSA-N 458.465 5.398 0 50 JKAA CC(=O)N(CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccc(Cl)c(Cl)c1 18246853 XGUMHKCKESBFNH-XIGIHCPSSA-N 491.374 5.196 0 50 JKAA CCCCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Br)ccc2n1 21985658 GDVZNKRMLBEKNY-UHFFFAOYSA-N 492.414 5.011 0 50 JKAA CCCc1ccc([C@@]23C(=O)c4ccccc4[C@@]2(OC(C)=O)Oc2c3cc(O)c3ccccc23)cc1 22781015 XNCOHYVDLPUWMN-LOYHVIPDSA-N 464.517 5.789 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccncc2)cc1OC 25579235 DUXHASAXTAZXLM-AUSIDOKSSA-N 456.329 5.648 0 50 JKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1Br 25782747 TZIMDTRXTONFTM-IRLDBZIGSA-N 457.730 6.484 0 50 JKAA O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1 66111849 BATCTBJIJJEPHM-UHFFFAOYSA-N 455.440 5.394 0 50 JKAA investigational CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(CC)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 100405052 NAIONMLETDEKLK-BAVAKQCBSA-N 491.587 5.801 0 50 JKAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 101359038 MJRCEDLKCFAVGE-KBJUPQRZSA-N 475.544 5.287 0 50 JKAA CCCC[Sn](CCCC)(CCCC)O[C@H](C1=CCCCC1(C)C)c1ccoc1 169827582 KVHFXNUJNCYOAR-KCOFNFEMSA-N 495.336 8.820 0 50 JKAA O=C(CSc1nnc(C2CC2)o1)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 229506480 PTECMDPURARXSD-KGYUKEBGSA-N 470.598 5.862 0 50 JKAA COc1ccc(C2=NN3[C@H](c4cccc(F)c4)Oc4ccc(Br)cc4[C@H]3C2)cc1 248187576 IYOUVWDOVNURRT-GGAORHGYSA-N 453.311 5.839 0 50 JKAA CCCN(CCC)CCCOc1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 252512563 SHYWOYJOARYYQG-JIBACQESSA-N 485.112 7.029 0 50 JKAA CC(=O)O[C@@H]1CCC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@@]12OC(C)=O 254840013 AVMYLYDWLFJTGS-DYEDIUJMSA-N 488.753 7.725 0 50 JKAA O=C(c1cc(-c2ccc3c(c2)CCCC3)on1)N(Cc1ccc(F)cc1Cl)c1ccccn1 1775977982 ZDOZXQNRJTYAIL-UHFFFAOYSA-N 461.924 6.255 0 50 JKAA O=C(OCc1ncc(Br)cc1F)c1ccccc1-c1ncc(-c2ccccc2)o1 1875338064 MYLCBWWNNIVVQD-UHFFFAOYSA-N 453.267 5.662 0 50 JKAA Cc1c(S(=O)(=O)Nc2cc(Br)cc(CC(=O)O)c2)sc2cccc(Cl)c12 2325877154 KURBEEFFCJWPBW-UHFFFAOYSA-N 474.785 5.054 0 50 JKAA O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 1058461 ACJRNDVIZCTCKZ-UHFFFAOYSA-N 468.531 5.044 0 50 JKAA O=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1 1065408 VFNYVBWPLZDDEQ-UHFFFAOYSA-N 476.385 5.217 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1cc(Cl)ccc1Cl 1126042 PURWKQOKISVCCO-UHFFFAOYSA-N 465.358 5.190 0 50 JKAA Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)o1 1134288 MMGBXBDBUXVEOT-UHFFFAOYSA-N 466.588 5.428 0 50 JKAA O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F 1138933 QBUIRQHDHPJMLA-UHFFFAOYSA-N 471.312 5.106 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)C(Cl)(Cl)Cl)ccc3o2)cc1Br 1186300 ZYNILAANUIRICC-UHFFFAOYSA-N 464.530 5.575 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 1894232 DCFVRLNQJWAFRU-UHFFFAOYSA-N 486.641 6.280 0 50 JKAA O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)Nc1ccc(OC(F)(F)F)cc1 2791113 CVTDTNIIEIUJHS-UHFFFAOYSA-N 471.407 5.374 0 50 JKAA O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2795221 MLKPBHUHPFIKSD-UHFFFAOYSA-N 459.815 5.073 0 50 JKAA O=C(Nc1ccc(I)cc1C(F)(F)F)c1ccc(-c2ccc(Cl)cc2)o1 2849777 MNRQRZIMPZGYDV-UHFFFAOYSA-N 491.634 6.476 0 50 JKAA S=C(Nc1cccc(Cn2cc(Cl)cn2)c1)Nc1ccc(Br)cc1Cl 2856022 BCSKKHYRENQXGP-UHFFFAOYSA-N 456.196 5.810 0 50 JKAA COc1ccc([C@@H](NC(C)=O)c2c(OC(=O)COc3ccccc3)ccc3ccccc23)cc1 2873336 BXILDFBDHOPQHW-MUUNZHRXSA-N 455.510 5.058 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1cccc(Br)c1 2978703 GZPZZYQXRYIJKF-UHFFFAOYSA-N 486.778 6.038 0 50 JKAA COc1ccc(-c2nc3cc(NC(=O)c4cc(Cl)c(OC)c(Cl)c4)ccc3o2)cc1OC 2979296 JPRQXIAPVJPQTD-UHFFFAOYSA-N 473.312 6.080 0 50 JKAA Cc1ccccc1NC(=S)N[C@H](NC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl 3051626 XXDOOINGXHMAPU-HNNXBMFYSA-N 495.657 5.170 0 50 JKAA Cc1cc(=O)c(C(=O)NCc2ccccn2)c2n1-c1ccccc1S[C@@H](c1ccc(F)c(F)c1)C2 11996119 SWHSJVMENDNQEV-RUZDIDTESA-N 489.547 5.139 0 50 JKAA COc1ccc(NC(=O)c2cc(CNCc3ccc(C(F)(F)F)cc3)cc(NC(C)=O)c2)cc1 12056171 OHAVDFPMMHXABI-UHFFFAOYSA-N 471.479 5.215 0 50 JKAA CC[C@H](C)n1cc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)c(=O)c(C(=O)N2CCCCCC2)c1 12325210 VYOLANXWJJHYEH-BITABPLHSA-N 481.681 5.124 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC[C@@H]3CC=CCC3)cnc2n1CC(C)C 14745449 KVYXDHGKXFEVRM-QGZVFWFLSA-N 450.539 5.092 0 50 JKAA COc1ccccc1CCn1c(C)cc(=O)c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c1C 14961155 PGCPMDUNGLXCMD-XMMPIXPASA-N 458.602 5.126 0 50 JKAA Fc1cccc(COc2nc3cc4c(cc3cc2CN[C@H](c2ccccc2)c2ccncc2)OCO4)c1 15070024 SIEHAPDCDJQQBH-GDLZYMKVSA-N 493.538 5.956 0 50 JKAA CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2Cl)CC1 16189141 ZQOPFNYMKOQZSP-UHFFFAOYSA-N 464.780 5.911 0 50 JKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 16361985 NLIFUWOETMZUES-UHFFFAOYSA-N 457.618 5.194 0 50 JKAA COc1ccc(-c2nc(NCc3ccc(Cl)cc3)n(C(=O)Cc3ccc(OC)c(OC)c3)n2)cc1 16425419 VQGRRPAJKZIHQZ-UHFFFAOYSA-N 492.963 5.119 0 50 JKAA O=C(Cc1ccccc1)c1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19811200 LEUCRHXCHYJIEX-UHFFFAOYSA-N 474.604 5.659 0 50 JKAA Brc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](C1CCCCC1)O2 25576604 PHRGDDJKJIVPLR-AOYPEHQESA-N 461.403 7.052 0 50 JKAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(CC)C(c3ccccc3)=C2c2ccccc2)cc1 100405044 NAIONMLETDEKLK-PDPQZYGGSA-N 491.587 5.801 0 50 JKAA Cc1c2c(c(C)c3c1[C@@]1(C)C=C[C@@]3(C)N1Cc1ccccc1)[C@@]1(C)C=C[C@]2(C)N1Cc1ccccc1 100694991 BXCLCQQOJIDXOR-PZMYXVABSA-N 472.676 7.335 0 50 JKAA O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1 144630718 GERJIEKMNDGSCS-DQEYMECFSA-N 481.552 5.291 0 50 JKAA CC(C)C(=O)SCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NC12CC3CC(CC(C3)C1)C2 209536812 DQZMLPMCOMRJOR-FMSQDJPCSA-N 480.715 5.441 0 50 JKAA Cc1ccc2c(c1)[C@H]1NC(=S)N(c3cccc(Cl)c3)[C@@](C)(O2)[C@H]1C(=O)Nc1ccc(Cl)cc1 216177750 ZTABINYHHIZHAV-RQTOMXEWSA-N 498.435 6.101 0 50 JKAA COc1cccc(C2=NN3[C@H](c4cc(OC)ccc4OC)Oc4ccc(Cl)cc4[C@H]3C2)c1 229923669 FKPKIKJFYMOBSH-RDGATRHJSA-N 450.922 5.608 0 50 JKAA Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 238899869 HEFWBRVSCFCCMX-FIOBRGGZSA-N 497.085 6.163 0 50 JKAA COc1ccc(C2=NN3[C@H](c4ccccc4Cl)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 248175694 ABRBIDKYZXPUQW-GGAORHGYSA-N 459.760 6.898 0 50 JKAA Cc1c(OC(=O)[C@H]2CC[C@H](CNC(=O)OCc3ccccc3)CC2)ccc2c3c(c(=O)oc12)CCC3 252383406 ZBNWDFJZWLYTJL-XUTJKUGGSA-N 489.568 5.228 0 50 JKAA Cc1ccc(-c2csc3c(O)nc(N4CCC[C@H](C(=O)N[C@H]5CCCC[C@@H]5C)C4)nc23)cc1 253531162 MQWORZVVJBJNOI-CUWPLCDZSA-N 464.635 5.284 0 50 JKAA C[C@H](CCC(=O)Nc1ccccn1)[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 334161667 GOJBEOINRRYZJJ-BPEFBERRSA-N 468.682 5.427 0 50 JKAA O=c1c(-c2c(-c3ccc4c(c3)OCCO4)oc3c2c(=O)oc2ccccc23)c(O)oc2ccccc12 888089652 VGMXFYRDKVDOBT-UHFFFAOYSA-N 480.428 5.456 0 50 JKAA CC[C@H](/C=C/[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@]12C)C(C)C 1848443612 IZEUIYYDWBKERE-HOBKYXCISA-N 454.739 8.372 0 50 JKAA COc1cc(C(=O)Oc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc(OC)c1OC 1875253400 NQMHSNLSLVDYAY-UHFFFAOYSA-N 463.530 5.481 0 50 JKAA CCCOc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl 1875317603 FFKPMAGOEBBEDJ-UHFFFAOYSA-N 485.049 5.225 0 50 JKAA COc1cccc(N=c2[nH]nc(SCc3nc4cccc(F)c4n3-c3ccccc3)s2)c1 1875342279 IKZABRWMXOPUTP-UHFFFAOYSA-N 463.563 5.483 0 50 JKAA COc1ccc(Cl)cc1NC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 674011 KIVFFJOXZJLATH-BXUZGUMPSA-N 491.322 6.173 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 862311 FNBBVEOXLRWLNL-VUUXHMSQSA-N 462.332 5.133 0 50 JKAA O=C(NCCc1ccccc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 870087 UWIKBUVSHWXQGL-UHFFFAOYSA-N 470.594 5.055 0 50 JKAA COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCc1cccc(C)c1 1160851 XZVDKMVTYBFYJV-WSDLNYQXSA-N 480.923 5.468 0 50 JKAA CC(C)C(=O)Nc1ccc2oc(-c3cc(I)ccc3Br)nc2c1 1264726 JFBUIUWDHKSPDM-UHFFFAOYSA-N 485.119 5.456 0 50 JKAA COc1cccc(C(=O)NC(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)c1 1427954 IHLLNQPKIICUFJ-UHFFFAOYSA-N 480.446 5.529 0 50 JKAA Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 1533883 XWAONOGAGZNUSF-UHFFFAOYSA-N 454.589 6.614 0 50 JKAA investigational CCOc1ccc(-n2c(SCC(=O)C(C)(C)C)nc3sc4c(c3c2=O)CCCC4)cc1 1804771 LDERLBFMXVUGPZ-UHFFFAOYSA-N 456.633 5.432 0 50 JKAA S=C(NCc1ccc(Cl)cc1)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl 2858147 DUSFDGUSHDKSRJ-UHFFFAOYSA-N 460.217 6.032 0 50 JKAA COc1cc(OC)c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1Cl 2859453 DADNUPZWFXDYHF-UHFFFAOYSA-N 480.977 5.336 0 50 JKAA CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc4ccccc4c3)=NN12 9067107 TVUYDYPAMRGARW-QHCPKHFHSA-N 462.391 5.568 0 50 JKAA CCC(CC)C(=O)N(Cc1cc2ccc(OC)cc2nc1N(C)Cc1csc(C)n1)C1CC1 12218142 OFFKAWRWXCDOPE-UHFFFAOYSA-N 466.651 5.572 0 50 JKAA COc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2cccc(F)c2)c(OC)cc1Cl 12416661 HKYMCITYQBUPGM-XMMPIXPASA-N 492.938 5.774 0 50 JKAA CCOc1cc(-c2nc3ccccc3s2)c(Br)cc1OCC(=O)Nc1ccccc1C 16382784 PLGGSVAFKABULT-UHFFFAOYSA-N 497.414 6.450 0 50 JKAA Cc1cccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nc3sc4c(c3c2=O)CCCC4)c1 18021434 URZNBCHVKNUCGU-HDICACEKSA-N 481.687 5.516 0 50 JKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccccc1Cl)O2 36372951 JGZPYRLBLPKDSA-AZGAKELHSA-N 479.794 8.042 0 50 JKAA CC(C)(C)CN1C(=O)[C@@H](CC(=O)O)S[C@H](c2cccc3ccccc23)c2cc(Cl)ccc21 44123828 KGJWJWANAXKLRA-ISKFKSNPSA-N 468.018 6.552 0 50 JKAA C[C@@H](C[C@@H](C)CC1(C)c2ccccc2-c2ccccc21)CC1(C)c2ccccc2-c2ccccc21 71782713 LEBUIFYYDUCTEL-PLQXJYEYSA-N 456.673 9.402 0 50 JKAA COc1ccc(C(=O)[C@@H](C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(OC)cc2)cc1 100721977 ZFPWTCLXQVTCPP-RUZDIDTESA-N 499.485 5.677 0 50 JKAA COc1ccc([C@H]2CCCN2Cn2nc(-c3cccs3)n(C[C@H]3CCCO3)c2=S)c(OC)c1 245285103 VUXZWLGRORIQBQ-UYAOXDASSA-N 486.663 5.133 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)C[C@H](O)[C@@H]32)C1 257350701 ZIXFYFURYSAVIY-PRKPPLKTSA-N 458.727 7.320 0 50 JKAA CC[C@H](C)[C@@H](NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12)c1nc2ccccc2[nH]1 1776111654 JOZYTQHHXNUKSU-UPCLLVRISA-N 469.541 5.684 0 50 JKAA Cc1cc(Br)ccc1CN(C)C(=O)c1cc2sc(N3CCCC3)nc2s1 1875343753 SZKLVTSIVBFHOS-UHFFFAOYSA-N 450.427 5.301 0 50 JKAA CC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 702451 MFSYOHBNWQQLKF-FQEVSTJZSA-N 494.831 5.455 0 50 JKAA COc1ccc(CN(CC[C@@H](c2ccc3c(c2)OCO3)c2ccccc2OC)C(=O)c2ccco2)cc1 779467 KBDQAIBJUFKZBK-DEOSSOPVSA-N 499.563 5.890 0 50 JKAA biogenic O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(-c2ccccc2)cc1 828810 IOMGCYYDHGKWMU-UHFFFAOYSA-N 453.450 5.795 0 50 JKAA CCOc1ccc([C@H](C)NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 1003109 CERDZNBJAUEOJO-HNNXBMFYSA-N 466.488 5.232 0 50 JKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(N2CCOCC2)c(Cl)c1 1054006 CZZASZILRIMVPS-UHFFFAOYSA-N 450.149 5.154 0 50 JKAA CCc1ccc(N(CC(=O)Nc2c(CC)cccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 1062290 POILDKXXWGEPII-UHFFFAOYSA-N 464.631 5.516 0 50 JKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1075541 OUGQQMCDLKJNAW-UHFFFAOYSA-N 488.634 6.340 0 50 JKAA Cc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1 1154740 QPSDHQVHYOOMME-UHFFFAOYSA-N 463.386 5.131 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(Cl)cc3)cc2)c(C)c1 1165889 HLDFWPIEUAKEQL-KRWDZBQOSA-N 475.035 5.877 0 50 JKAA O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc2c1)[C@@H]1CCCO1 1777161 QZUAAOWXDKYNMY-HNNXBMFYSA-N 473.230 5.870 0 50 JKAA O=C(O)C[C@H](Cc1csc2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21 2575631 AOUNLYYDVNQRKT-SFHVURJKSA-N 457.551 5.826 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3n2)c1 2789107 FSFOBGLGAZDXJE-UHFFFAOYSA-N 498.932 7.861 0 50 JKAA C[C@@H](NC(=O)c1ccccc1OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccccc1 2862905 CZJCYBUGQKHKBY-JOCHJYFZSA-N 476.576 6.020 0 50 JKAA O=C(Nc1ccccc1OC(F)(F)[C@H](F)C(F)(F)F)C(c1ccccc1)c1ccccc1 2870320 NPSLRFMGCJJKOT-OAQYLSRUSA-N 453.382 6.329 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1OC)Nc1ccccc1-2 2911602 WAEJAMJBRSPZQU-SFHVURJKSA-N 459.369 5.315 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4ccccc4)sc3n2)cc1OC 6181948 SKIBNASPCCACHT-UHFFFAOYSA-N 473.476 5.834 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Cl)c2)sc2c1CCC2 8768940 HAZKKAPSZUFQNZ-HNNXBMFYSA-N 485.005 5.947 0 50 JKAA Cc1ccccc1-n1c(/C=C/c2ccco2)nc2ccc(I)cc2c1=O 8770182 NYTLLURPMKECGM-PKNBQFBNSA-N 454.267 5.062 0 50 JKAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc(OC(C)C)cc1)C2 11785548 BXWRYGSTPUOQKO-UHFFFAOYSA-N 489.641 5.028 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(Cc2cccc3ncccc23)CC1 11870241 WEEQWVIVQGRKKK-MHZLTWQESA-N 469.654 5.892 0 50 JKAA CC(C)(C)[C@H](/C=C\c1ccc(Cl)cc1Cl)n1nnnc1[C@H](c1ccccc1)N1CCOCC1 15636810 POXRSYZUPTXBOI-FYJJWJDBSA-N 486.447 5.702 0 50 JKAA CCc1ccc(-c2cc(C(=O)Nc3sc(C(C)C)cc3C(=O)OC)c3cc(Cl)ccc3n2)s1 20212970 JRJUTBWEAAQWOK-UHFFFAOYSA-N 499.057 7.403 0 50 JKAA COC(=O)c1c(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)sc2c1CC[C@@H](C)C2 20562775 RPUMKQVZSCJJIP-JZBBYPHDSA-N 484.691 5.590 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@]2(OC(C)=O)C1)C1=CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3 25553066 PQUXPZGXDZDGDJ-ATXDSUFSSA-N 496.732 7.731 0 50 JKAA CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](CCC=C(C)C)C(=O)O)[C@@]1(C)CC3 28640509 FIWGZIBLJWZUEA-NFOHWCJDSA-N 498.748 8.115 0 50 JKAA Brc1ccc(Oc2ccc(Br)c(Br)c2)c(Br)c1 34574481 DHUMTYRHKMCVAG-UHFFFAOYSA-N 485.795 6.529 0 50 JKAA biogenic,in-vitro C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 198014381 DSAHZJYWMDAZSA-KNUIFBHBSA-N 484.589 5.639 0 50 JKAA biogenic COc1cc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc(OC)c1OC 253400780 FECRIIBAJZNZDK-LJQANCHMSA-N 472.493 5.235 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)C[C@@H](O)[C@H]32)C1 257349277 MYTBRYDTPUQNOA-QGDDCSALSA-N 458.727 7.032 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)C(=C3CC[C@@]2(O)C1)CC[C@H]4[C@H](C)CC[C@H](C)C(C)C 257350165 VFKGROIRTKLJCN-XZXVPPAJSA-N 458.727 7.465 0 50 JKAA COC(=O)C1(NC(=O)Nc2cccc(Oc3c(F)c(F)c(F)c(F)c3F)c2)CCCCC1 951726825 LOCCLRPWGNWZMS-UHFFFAOYSA-N 458.383 5.172 0 50 JKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cc(-c3ccccc3)on2)cc1F 1775965298 ZSAAGIGEHISVRP-UHFFFAOYSA-N 482.515 5.662 0 50 JKAA CCC(C)(C)C1CCC(C(=O)N[C@H]2CCCC[C@@]23CCCN(c2cc(C)nc(C)n2)C3)CC1 1875337991 LNSDPTLVHTVGHD-CCEREENXSA-N 454.703 5.981 0 50 JKAA C[C@@H](c1ccc(Cl)cc1)N1C[C@@H](C(=O)N2Cc3cc(Cl)ccc3C[C@@H]2c2ccccc2)CC1=O 1875347874 YFDPEQRTCTWXDL-QFMFQJCFSA-N 493.434 6.229 0 50 JKAA CC(=O)Nc1cccc(-n2nc(C3CCCCCC3)nc2[C@H]2CN(Cc3ccccc3)C[C@H]2C)c1 1875348712 ZRGZZMSYRXTCSR-ZBLYBZFDSA-N 471.649 5.899 0 50 JKAA CC(C)(C)OC(=O)Cn1ccc2cc(NC(=O)Nc3ccc4nc(-c5ccccn5)oc4c3)ccc21 1875350870 DCIFCCCDXYKOPO-UHFFFAOYSA-N 483.528 5.830 0 50 JKAA CC1(C)Cc2cc(Sc3nc(CN4CCCCC4)nc4sc5c(c34)CCCC5)ccc2O1 1875357577 MFSGLQMQPOFGIV-UHFFFAOYSA-N 465.688 6.421 0 50 JKAA CC(C)(C)OC(=O)N1CCOc2cc(OCc3cc(-c4cccc(F)c4F)ccc3F)ccc2C1 1875359660 LZVWLCBCERPSIT-UHFFFAOYSA-N 485.502 6.479 0 50 JKAA CN1c2ccccc2C(=O)N(c2ccccc2Cl)[C@@H]1c1c(F)ccc(Br)c1Cl 2325867047 IWQKZLHCQNSJBM-HXUWFJFHSA-N 480.164 6.690 0 50 JKAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=S)N1c1cccc2ccccc12 625224 JULXWANBQGKZAM-BDYUSTAISA-N 494.019 6.622 0 50 JKAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Cl)cc1Cl 634850 LIKYVYSSFBQYHJ-UHFFFAOYSA-N 459.370 5.095 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)cc1OC 881558 IKKLIXCBRMDNEU-UHFFFAOYSA-N 475.570 5.564 0 50 JKAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccnc2)n2nc(SCc3ccccc3)nc2N1 1127379 UEYXYVJSCHCUDG-QHCPKHFHSA-N 468.586 5.201 0 50 JKAA Cc1cccc(OCC(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c1 1174240 VAFOFVJEECGMMG-UHFFFAOYSA-N 484.293 5.425 0 50 JKAA COc1cc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)ccc1NC(=O)c1cc2ccccc2o1 1198270 UBCNCKZSOQJBEC-UHFFFAOYSA-N 485.323 6.261 0 50 JKAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 1751131 KCKDPJUWRJWNFC-FNORWQNLSA-N 458.197 6.999 0 50 JKAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 1837869 HMOUGZKENXMVAV-UHFFFAOYSA-N 451.514 5.220 0 50 JKAA COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(C5CCCCC5)cc4)cc3C2=O)cc1 1863017 IHUDCPJSLBNDHU-UHFFFAOYSA-N 497.547 5.583 0 50 JKAA O=C(Oc1ccc(Br)cc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2308343 YKEPBXVHKZNQMU-UHFFFAOYSA-N 483.159 6.646 0 50 JKAA Cc1cccc(C)c1NC(=O)CSCc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 2338836 IDBCNYZSKAIEKQ-UHFFFAOYSA-N 497.542 5.893 0 50 JKAA CC(C)CC(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 2565316 NMSWPZCPZKDYCS-GFCCVEGCSA-N 451.634 5.138 0 50 JKAA COc1ccc(-c2nnc(SCc3csc(Nc4ccccc4)n3)n2-c2ccccc2)cc1 2812138 LMUJORKGVYDALP-UHFFFAOYSA-N 471.611 6.435 0 50 JKAA COc1cc(/C=C2/N=C(c3cccs3)OC2=O)ccc1OCCSc1ccc(C)cc1 2823957 PCRVHABBMRQORI-XMHGGMMESA-N 451.569 5.581 0 50 JKAA CCOc1ccccc1N(CC(=O)Nc1ccccc1SC)S(=O)(=O)c1ccc(Cl)cc1 2858366 QWVUXBSROOJWDL-UHFFFAOYSA-N 491.034 5.295 0 50 JKAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1 2862901 PTOYZNDXNWJRLD-UHFFFAOYSA-N 482.831 5.147 0 50 JKAA COc1ccc(CSc2nnc(-c3ccc(O)cc3)n2-c2ccccc2)cc1Br 2887205 WHONVYXYQKAUHY-UHFFFAOYSA-N 468.376 5.703 0 50 JKAA COc1ccccc1NC(=O)Nc1nnc(CCCOc2ccc(Cl)cc2Cl)s1 2977295 BLZIJSXCNIEABE-UHFFFAOYSA-N 453.351 5.509 0 50 JKAA Cc1cccc(C)c1NC(=O)CSc1nc2ccc(NC(=O)CSc3ccccn3)cc2s1 6456386 PKPNUASRIMVSJC-UHFFFAOYSA-N 494.667 5.770 0 50 JKAA CCCSCCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(OCC)cc3)cn12 8588649 PHXGBWUHGPIOMO-UHFFFAOYSA-N 453.633 5.878 0 50 JKAA O=C(CSc1nc(-c2cccc(F)c2)[nH]c1-c1ccccc1)Nc1ccc2c(c1)OCCO2 8594739 XMGDDVQIJNWODC-UHFFFAOYSA-N 461.518 5.385 0 50 JKAA COc1ccc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cc1O 11817078 IUTPUWWHMIMGLU-UHFFFAOYSA-N 450.966 5.572 0 50 JKAA Cn1c([C@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)N3CCc4ccccc4C3)c21 12099774 BNHJGZLKJCWWFS-RUZDIDTESA-N 486.616 5.142 0 50 JKAA COc1ccc(OC)c(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1 12332263 MOENAUCYFYCYRL-VWLOTQADSA-N 496.648 5.500 0 50 JKAA CN(C(=O)C1CC1)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2scc3c2CCCC3)CC1 12454538 ALNITSVNFCAUKB-DEOSSOPVSA-N 486.628 5.237 0 50 JKAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1coc3ccccc3c1=O)CC2 14992874 QOCRQBBGPICKBA-VWLOTQADSA-N 470.613 5.023 0 50 JKAA CC(=O)Nc1cc(CNCc2cn(-c3ccccc3)nc2-c2ccccc2)cc(C(=O)N2CCCC2)c1 15001406 KVRAEZMYZAEDPQ-UHFFFAOYSA-N 493.611 5.024 0 50 JKAA O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1 16115671 IYSXLQUAOPZRLO-UDWIEESQSA-N 499.748 5.210 0 50 JKAA COc1ccc([C@@H](c2nccc3cc(OC)c(OC)cc23)[C@@H](O)C(Cl)(Cl)Cl)cc1OC 16227232 YTQUEGANAUQFCR-PZJWPPBQSA-N 486.779 5.132 0 50 JKAA COc1ccc(CNC(=O)c2cc(-c3ccccc3OC)nc3c(C)c(Cl)ccc23)cc1OC 16392191 OOIPJBVSPMJQDV-UHFFFAOYSA-N 476.960 5.819 0 50 JKAA COc1ccc(Br)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc4c(c3)OCO4)=NN12 25583030 CUPJYLOYTDLRFW-DVECYGJZSA-N 479.330 5.429 0 50 JKAA COc1ccc(Br)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(F)cc3)=NN21 25583182 ANDJFFSZKOHUOW-NZQKXSOJSA-N 453.311 5.839 0 50 JKAA Brc1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2cc(-c3ccccc3)ccc12 113462084 NGUZRYYKSIYQOV-UHFFFAOYSA-N 485.424 9.757 0 50 JKAA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 137794846 GZLGLBXVRQSDAT-TUNNFDKTSA-N 453.325 5.353 0 50 JKAA O=C(Nc1nc2scc(-c3ccccc3)n2n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 170514622 YECBONCHTBYHBU-UHFFFAOYSA-N 456.371 5.748 0 50 JKAA Cc1ccc([C@@H](C)CCN2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)o1 299759378 GWTSVMMSRSJFLE-MUAVYFROSA-N 485.672 6.105 0 50 JKAA CC(C)c1ccccc1-n1c(SC[C@H]2CCC[C@@]3(CCOC3)O2)nc2ccccc2c1=O 2325867084 KHCHFENJJJMZAN-BCHFMIIMSA-N 450.604 5.329 0 50 JKAA COc1cc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)c(OC)cc1Cl 1003224 ANYFXTRAFRPTNL-UHFFFAOYSA-N 472.879 5.565 0 50 JKAA COc1ccc(NC(=S)Nc2cccc(Cn3nc(C)c(Br)c3C)c2)cc1OC 1119791 QKYFVJSILIQOIP-UHFFFAOYSA-N 475.412 5.137 0 50 JKAA c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncn4nc(-c5ccccn5)nc4c23)cc1 1130853 PKLVRZKATYAETM-UHFFFAOYSA-N 468.520 6.116 0 50 JKAA CCc1cccc(CC)c1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 1145532 YIIJWVYSULEECJ-UHFFFAOYSA-N 464.631 5.571 0 50 JKAA COc1cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)c(OC)cc1Cl 1195766 GNCGOXRDWOHAGP-UHFFFAOYSA-N 480.011 5.009 0 50 JKAA O=C(COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1)Nc1cccc2ccccc12 1781909 WPRIFEMDSQSCOU-UHFFFAOYSA-N 465.336 6.416 0 50 JKAA Cc1ccc2c(c1)N(C(=O)c1ccccc1Br)C(C)(C)c1ssc(=S)c1-2 2217472 GAUXBVCFSOWOJB-UHFFFAOYSA-N 462.459 7.173 0 50 JKAA O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1cc(-c2ccc(Cl)cc2Cl)on1 2798751 AZBPXGDQMVWGBH-UHFFFAOYSA-N 473.282 5.561 0 50 JKAA Cc1ccc(-c2csc3nnc(SCC(=O)Nc4nsc(-c5ccccc5)n4)n23)cc1 2859336 RQCMBGOLKWZWSI-UHFFFAOYSA-N 464.601 5.016 0 50 JKAA aggregator Oc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4F)nc3O2)cc1Cl 2978126 BHBCMGAIZGNMPU-NRFANRHFSA-N 466.925 5.832 0 50 JKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1 2984186 WNYGCVDGVUBUPE-UHFFFAOYSA-N 451.935 5.674 0 50 JKAA O=C1C[C@@H](c2cc3c(cc2Br)OCO3)c2cc(Br)c3ccccc3c2N1 9559790 QYYNGJBLJVVNJS-LBPRGKRZSA-N 475.136 5.568 0 50 JKAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2ccccc2C(F)(F)F)O3)n1 11998448 VNIZJTRMMCPGAV-AWEZNQCLSA-N 479.911 5.271 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)CCC3CCCCC3)CC2)N(C)C(=O)c2cccnc2)c1 14878783 GRPQXKJEXIBDFS-MUUNZHRXSA-N 491.676 5.373 0 50 JKAA COC(=O)c1sc2nc(CN3CCC(c4ccccc4)CC3)ccc2c1NC(=O)C(C)C 14883854 GIVMIHDBAHRDBI-UHFFFAOYSA-N 451.592 5.057 0 50 JKAA COc1ccc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)cc1 14990224 WKMPKFCZXKWLME-DEOSSOPVSA-N 450.586 5.902 0 50 JKAA COc1ccc(OCCOc2cccc(C(F)(F)F)c2)c(/C=C2\SC(=S)N=C2O)c1 16213100 VUHRRTVITBEPDA-YVLHZVERSA-N 455.479 5.501 0 50 JKAA CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1 17281952 HYUSSMRNVKEDBR-VWNXMTODSA-N 467.338 6.229 0 50 JKAA CCn1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CCCCCC3)n1 20215413 MXULYKQOFRRNFE-UHFFFAOYSA-N 482.606 5.145 0 50 JKAA COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc(C)c1-c1ccc(C)cc1 20368431 PFIYSUWJQRMLLE-UHFFFAOYSA-N 472.006 6.578 0 50 JKAA O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)c1ccccc1)c1ccccc1 25559136 FHHHOPLTCCEUHM-UHFFFAOYSA-N 494.543 5.495 0 50 JKAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4cccs4)=NN23)cc1 25783048 XRTWHEZZNKXZQY-GCJKJVERSA-N 469.360 5.272 0 50 JKAA CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 239347125 MDVLMXTZTAIPGX-GYCJOSAFSA-N 490.442 5.336 0 50 JKAA COc1ccc([C@H]2CC(c3cc(OC)ccc3OC)=NN2C(=O)c2ccccc2Cl)cc1 239654289 BNHPVTJETQKWJR-HSZRJFAPSA-N 450.922 5.357 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(C(=O)OC)cc2)cc1 252429500 VXZMKGFYWAMJEN-ZCYQVOJMSA-N 462.933 5.768 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4[C@@]3(O)CC[C@@]2(O)C1 253612330 IRPZLAGQSDBAOW-NLYPPWNMSA-N 472.710 6.211 0 50 JKAA COc1ccc([C@H]2CC(=O)Oc3cc4c(c(OC)c32)C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)cc1 254439646 WHEJRHZMODLJHN-FDDCHVKYSA-N 492.568 5.627 0 50 JKAA biogenic CCOC1=C[C@@H]2SC(NC(=O)[C@@H](Sc3ccc4ccccc4n3)c3ccccc3)=N[C@H]2C=C1 334160666 JOJBSPXKXQTYQX-FIXSFTCYSA-N 473.623 5.515 0 50 JKAA O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccc4c(c3)OC(F)(F)O4)[nH]c2c1 1775986634 FJWZGUVNVXNWOX-UHFFFAOYSA-N 497.401 5.371 0 50 JKAA Cc1nc(N2CC[C@@H](C3CC3)[C@@H]2CNC(=O)C23CCC(CC2)CC3)c2c(C)c(C)sc2n1 1875337077 RZLWVQSNYQHSFA-UGWRYHMVSA-N 452.668 5.308 0 50 JKAA CO[C@H](c1ccc(Cl)cc1)[C@@H](C)NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2c(Cl)cccc12 1875347949 ZHPUROVEYJRXDK-JWIGPWBQSA-N 499.413 7.106 0 50 JKAA CC(=O)NC[C@@H](C)CCC1=C(C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 2080792960 FASZIBYTQUHVDL-YWONCNMBSA-N 497.720 6.332 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)cc1OC 881512 BKBHYCNGDZCAQB-UHFFFAOYSA-N 461.543 5.256 0 50 JKAA Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1 939283 KHGBBGXFMLBRBC-UHFFFAOYSA-N 469.364 5.245 0 50 JKAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)c1 1079397 JGRAPIXKRURIJJ-UHFFFAOYSA-N 468.884 5.720 0 50 JKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)Nc1ccccc1C(F)(F)F 1147606 NZDPZWDDHVQBJL-UHFFFAOYSA-N 457.836 5.588 0 50 JKAA COc1ccc(-n2nc3ccc(NC(=O)c4sc5ccccc5c4Cl)cc3n2)cc1Cl 1167216 KLTXVQGLQXBNTP-UHFFFAOYSA-N 469.353 6.203 0 50 JKAA O=C(Nc1ccc(Cc2ccc(NC(=O)OCc3ccccc3)cc2)cc1)OCc1ccccc1 1768171 ULMJIAHHZHZRNF-UHFFFAOYSA-N 466.537 6.775 0 50 JKAA Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@H]2c1cccc(Br)c1 2255264 PZLAQUPOYSUPAB-GOTSBHOMSA-N 475.321 5.392 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1OC 2257597 PSIBAQWJGQTALV-RPBOFIJWSA-N 490.922 5.301 0 50 JKAA CCCCCC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2F)c2ccccc2)C[C@@H]1C 2317328 KPGUNPHLWXYQCD-KDYSTLNUSA-N 458.577 6.919 0 50 JKAA CCOc1ccc([C@H](C)NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1 2769207 DOAPUCBBTKZCKE-SFHVURJKSA-N 456.542 5.809 0 50 JKAA CCOCCCn1c(S)nnc1-c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 2792643 MAGCRXWZTWILQY-HOCLYGCPSA-N 486.951 5.171 0 50 JKAA Clc1cc(Cl)c2ccccc2c1OCCCCOc1c(Cl)cc(Cl)c2ccccc12 2880489 UHXBWLPXCMLBDW-UHFFFAOYSA-N 480.218 8.845 0 50 JKAA Cc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccc(Oc4ccccc4)cc3)[nH]2)o1 3876214 ZACSARCOTSENBG-UHFFFAOYSA-N 484.555 8.897 0 50 JKAA CCOc1ccc2cc([C@@H]3CC(c4ccc(OC)cc4)=NN3C(=O)c3ccccc3)c(Cl)nc2c1 8398577 CCDBKAQNNIOHRP-SANMLTNESA-N 485.971 6.287 0 50 JKAA O=C(Nc1ccc(Br)cn1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 8444923 GQGCDGHHONBVAS-ZWNOBZJWSA-N 472.290 5.015 0 50 JKAA CCOc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nc3sc4c(c3c2=O)CCCC4)cc1 8922874 LOMWZWJMIKNKMB-UHFFFAOYSA-N 488.638 5.893 0 50 JKAA CC(C)CC[C@]1(C2CCN(C(=O)c3ccc4ccccc4c3)CC2)NC(=O)N(Cc2ccccn2)C1=O 11790187 AWPFXJPOEJSCGO-SSEXGKCCSA-N 498.627 5.014 0 50 JKAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)C1(c2ccccc2)CC1 12035625 UJWLIFUZSYEDBM-UHFFFAOYSA-N 465.553 5.179 0 50 JKAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C(=O)c2ccc(C)s2)C2CC2)c1 12048823 HSFCPHCAJOGEPR-UHFFFAOYSA-N 474.651 6.807 0 50 JKAA COc1cccc(-n2c(SC[C@@H]3CCCO3)nnc2C2CCN(Cc3cccc(F)c3)CC2)c1 12151956 YVUACMJOPQKLOA-DEOSSOPVSA-N 482.625 5.066 0 50 JKAA COc1ccc(C(=O)NC[C@H](C)Oc2ccc(CN3CCC(c4ccccc4)CC3)cc2)cc1 12244414 AEPIYIWIORWVCZ-QFIPXVFZSA-N 458.602 5.272 0 50 JKAA COc1ccccc1[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(F)cc3)=NN12 13382022 XRDJFMNRAINCCB-OFNKIYASSA-N 453.311 5.839 0 50 JKAA CSc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc1 14979463 FLJMIABZNJIWEN-QFIPXVFZSA-N 468.692 5.412 0 50 JKAA Cc1ccc(C(=O)N2CCCC[C@@H]2CCOc2ccc(CN(C)Cc3cccs3)cc2)cc1 14989753 LNQVYSINXXADOT-RUZDIDTESA-N 462.659 6.152 0 50 JKAA O=C(Nc1ccc(N2CCOCC2)c(C(=O)c2ccccc2)c1)c1ccc(Cl)cc1Cl 16320037 JGUKWCSUPPYLCM-UHFFFAOYSA-N 455.341 5.313 0 50 JKAA CCCCc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 16399931 BXVZQIDDCSXMHL-UHFFFAOYSA-N 482.602 5.124 0 50 JKAA COc1c(Cl)cc(Cl)cc1[C@H](Nc1ccc(Cl)c(Cl)c1)P1(=O)O[C@H](C)[C@@H](C)O1 22017826 ZDZLPMXHEMRSTA-CLFVBBPSSA-N 485.131 7.436 0 50 JKAA Cc1ccccc1CSc1nnc(CN(C)Cc2cccc3cccnc23)n1C[C@H]1CCCO1 55133198 DWXCARUUYLEYIP-XMMPIXPASA-N 473.646 5.238 0 50 JKAA CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1[C@H](c1cccc(O)c1)c1c(C)nn(-c2ccc(C)cc2)c1O 100503550 MHQATLOBZQMIKT-VPUSJEBWSA-N 480.568 5.380 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC[C@@]2(O)C1 257347783 UJZUPCLEQOADBH-GZELFPTKSA-N 454.695 7.017 0 50 JKAA CCCC[Sn](CCCC)(CCCC)[C@@H](CCCN)NC(=O)OC(C)(C)C 585091567 CFFHYDBHHGMGNW-UHFFFAOYSA-N 477.322 6.007 0 50 JKAA C[C@](N)(C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1)c1cccc(Br)c1 2325861254 KMAADYLEIPHDMM-LJQANCHMSA-N 495.240 5.072 0 50 JKAA O=C(/C=C/c1ccccc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1 1153612 KUETTXIVPNDQMG-XNTDXEJSSA-N 467.616 5.027 0 50 JKAA COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Br)c4)nc3c2)c1 1206499 PPLWTQWTNYRQOB-UHFFFAOYSA-N 483.318 5.535 0 50 JKAA O=C(NC(=O)c1cccs1)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1 1427950 IJIZFKXUVQYLEE-UHFFFAOYSA-N 456.449 5.582 0 50 JKAA O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl 1489691 GFMMXOIFOQCCGU-UHFFFAOYSA-N 478.664 5.038 0 50 JKAA investigational CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)cc12 1799072 BQHRGSZLOMGJHX-UHFFFAOYSA-N 458.135 6.566 0 50 JKAA biogenic Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc(C(=O)O)cc2)Nc2ccccc2-3)cc1 2113848 GDJSUWKILGVFCJ-QFIPXVFZSA-N 456.527 5.341 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Cl)cc23)cc1 2312828 UVQGGTBAXDVRLV-INIZCTEOSA-N 464.348 6.945 0 50 JKAA COc1cccc2cc(C(=O)Nc3scc(-c4ccc(F)cc4)c3C(=O)OC(C)C)c(=O)oc12 2768552 BGEVSPQDFBZFJD-UHFFFAOYSA-N 481.501 5.487 0 50 JKAA Cc1sc2nc(SCC(=O)NCc3ccccc3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 2836602 SEPBOFFTBLZFQD-UHFFFAOYSA-N 470.019 5.126 0 50 JKAA CCc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccccc2Cl)C(Cl)(Cl)Cl)cc1 2976372 JZAYHGCHTWASNP-QGZVFWFLSA-N 495.259 5.080 0 50 JKAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2cccnc2)nc2ccccc12 6394738 LSSPMSDXIZOQIQ-UHFFFAOYSA-N 465.534 6.064 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 6924975 QLXIMMWAOQJJLJ-JTHBVZDNSA-N 453.311 5.839 0 50 JKAA COc1ccc(C2=NN(c3nc(-c4ccc(OC)c(F)c4)cs3)[C@@H](c3ccc(OC)cc3)C2)cc1 8404382 RBGFRERQEWBEPT-RUZDIDTESA-N 489.572 6.331 0 50 JKAA Cc1cccc(N2CCN(C(=O)C3CCN(Cc4cccc(OCc5ccccc5)c4)CC3)CC2)c1C 9246626 PMWOWTQIFUSHID-UHFFFAOYSA-N 497.683 5.443 0 50 JKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2ccc(Br)cc2)n1 9561197 SLSBDJVKEOIBAM-UHFFFAOYSA-N 463.166 6.245 0 50 JKAA Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCc6ccccc6C5)cc4c3)CC2)o1 12040481 YYCLYYSSAKIRBC-UHFFFAOYSA-N 470.569 5.016 0 50 JKAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cc(F)cc(F)c3)CC2)[C@H]1OC 12204660 BIGQJBHXAHMFAP-SXOMAYOGSA-N 492.566 5.007 0 50 JKAA CSc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccoc3)c(-c3ccc(Cl)cc3)nc2c1 12247400 VIERCIXOSQBXHY-QHCPKHFHSA-N 493.028 6.692 0 50 JKAA Cc1ccc(C(=O)N2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@@H]3CCOC3)C2)s1 12450085 CUZYYXPRBZOZLD-HXUWFJFHSA-N 491.634 6.141 0 50 JKAA CCOc1ccc(C(=O)CSc2nc(-c3ccc(Cl)cc3)cn2-c2ccccc2C)cc1 13232291 BWYIVTLOQPUZKV-UHFFFAOYSA-N 463.002 6.875 0 50 JKAA COc1cc2nc(-c3ccccc3)c(CNCc3nc4ccccc4[nH]3)cc2c(OC)c1OC 14999270 KTLVQNPBUGEQHU-UHFFFAOYSA-N 454.530 5.094 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc(F)c(F)cc2F)CC1 15069794 YVYMSNNHWFGCMF-QHCPKHFHSA-N 486.559 5.401 0 50 JKAA Cc1ccc(S(=O)(=O)Nc2cc3c(c4ccccc24)O[C@@]2(N4CCOCC4)CCCC[C@@H]32)cc1 19774837 HFRLHXRUNICERG-IGKIAQTJSA-N 478.614 5.028 0 50 JKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCC[C@H]1c1ccccc1F 21150774 FYOPTTUZPYYRTL-KRWDZBQOSA-N 460.456 5.593 0 50 JKAA COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)CCC3=O)CC[C@H]12 31356787 CJHWFIUASFBCKN-VVAPRYPQSA-N 466.666 5.219 0 50 JKAA COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)cc1 100448781 CHWDDCWAPXNCJP-UAPGQXJBSA-N 463.533 5.021 0 50 JKAA CCCC[C@H](CC)CC1(C[C@@H](CC)CCCC)c2ccccc2-c2ccc(Br)cc21 138790870 JAWAIXIROBPNSH-GOTSBHOMSA-N 469.551 9.929 0 50 JKAA CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)C(C)(C)C)[C@H](C(=O)c1ccncc1)[C@@]21C(=O)Nc2ccccc21 245309335 CDKPVMWAAKYWAN-XZSHTLEFSA-N 491.591 5.060 0 50 JKAA CC1(C)CCC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1 253629644 QFJUYMMIBFBOJY-SLNTWNBCSA-N 476.742 5.712 0 50 JKAA endogenous,in-man CC1=CC[C@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@H](C)CCC1 1772502235 XOZIUKBZLSUILX-HSRSZQKHSA-N 491.694 5.266 0 50 JKAA CCOc1ccc([C@H]2C[C@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(OCC)c(F)c2)cc1 1775964943 NASXFFMZELCOEU-CLJLJLNGSA-N 499.586 5.896 0 50 JKAA Cc1ccc(N(Cc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)S(C)(=O)=O)cc1C 840229 MSPFKSHCRVBSPZ-UHFFFAOYSA-N 476.520 5.541 0 50 JKAA COc1cc(C(=O)Oc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)cc(OC)c1OC 1132498 SHYGSEFLFMMYRC-UHFFFAOYSA-N 474.509 5.246 0 50 JKAA biogenic Cc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1Cl 1171306 RAIGZRRTKZRZAF-UHFFFAOYSA-N 463.386 5.444 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc(OCC)c1OCC 1174684 HEIQXTDNMWNPAJ-UHFFFAOYSA-N 490.931 5.682 0 50 JKAA CCCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(NC(C)=O)cc3)nc21 2746282 WBRLIHSNKULRGS-OAQYLSRUSA-N 476.606 5.247 0 50 JKAA COc1ccc(C(F)(F)F)cc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2769545 ZOYHIJNFGUKWTD-UHFFFAOYSA-N 462.378 5.614 0 50 JKAA Clc1ccccc1OCc1ccc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1 2800319 ZRNPXGZVOQNUKF-UHFFFAOYSA-N 452.905 5.363 0 50 JKAA O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1cc(F)c(F)cc1Cl)c1cc(F)c(F)cc1Cl 2877219 XKEZIMNPIMUYTA-ROUUACIJSA-N 463.258 5.021 0 50 JKAA CCc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc(-c2ccccc2)c1C 2948384 SOIRZMBYTXYCDF-UHFFFAOYSA-N 454.595 6.719 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1cccc(F)c1 2980774 OLQNSLUUVJYUQR-UHFFFAOYSA-N 481.377 5.456 0 50 JKAA CN(CCCN1c2ccccc2CCc2ccccc21)c1nc(-c2ccc(Cl)cc2Cl)cs1 6287698 IACBZTBCTYYAFD-UHFFFAOYSA-N 494.491 7.880 0 50 JKAA Clc1ccc(C2=NN(c3ccccc3Br)[C@@H](c3ccc(Br)cc3)C2)cc1 8386751 SOVRKQFSVCQEHP-OAQYLSRUSA-N 490.626 7.221 0 50 JKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(OC(C)C)c4)c3)nc2c1 9892085 JPCMTPDKXDWVFX-UHFFFAOYSA-N 473.598 6.280 0 50 JKAA CN(Cc1cscn1)C(=O)c1cc2cc(C3(O)CCN(CC4CCCCC4)CC3)ccc2o1 12034376 MKOQXKISNCQSCP-UHFFFAOYSA-N 467.635 5.025 0 50 JKAA COc1ccc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@H]2CCCO2)c(OC)c1 12038452 SROPQPKHGQBUSJ-HSZRJFAPSA-N 481.614 5.208 0 50 JKAA O=C(Cc1c[nH]c2ccccc12)N1CCC(n2c([C@@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 12079414 XNGIALPJFVXVRG-DEOSSOPVSA-N 496.533 5.794 0 50 JKAA Brc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 12194480 YCFRDBYHNWLJNY-RSXGOPAZSA-N 455.355 6.845 0 50 JKAA Cc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)[C@@H]3CCOC(C)(C)C3)c(N(C)C)nc2c1 12572026 IFZSDQCUPWYOES-HSZRJFAPSA-N 477.624 5.525 0 50 JKAA CCCC[C@H](C(=O)Nc1cc(C)ccc1C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18101513 XPXYADZVDSSRNE-YRTLPSOASA-N 492.619 5.693 0 50 JKAA Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccoc4C)n3C[C@@H]3CCCO3)n2)cc1 20394103 OQROIODNWIRMTQ-SFHVURJKSA-N 495.630 5.188 0 50 JKAA COCc1ccc(C(=O)N2CCC(Oc3ccc(CN(C)Cc4ccc5ncccc5c4)cc3)CC2)o1 20780587 HNIQLBFLACEQNP-UHFFFAOYSA-N 499.611 5.290 0 50 JKAA COc1cccc(C2=N/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C(=O)O2)c1 22478351 WOSFFKLBTMWUOY-FBHDLOMBSA-N 484.335 5.934 0 50 JKAA C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O 33831316 HUTCYUJPLOTDMX-SPPZYOJVSA-N 454.695 7.320 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N/O)[C@H]3[C@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 36371701 XVMUKKUTHYOZKD-ZOPAPHCWSA-N 457.699 7.400 0 50 JKAA Cc1cc(C(C)(C)CC(C)(C)C)cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(C)c2O)c1O 59653676 OYTVKGAPXOVTAR-UHFFFAOYSA-N 452.723 8.733 0 50 JKAA Cc1ccc(N2C(=O)C[C@H](SCCC(=O)Nc3ccc(Oc4ccccc4)cc3)C2=O)cc1 101160326 LBNZATDEECHMAH-QHCPKHFHSA-N 460.555 5.181 0 50 JKAA CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OC(F)(F)F)cc2)C1=O 136444912 CICFCRFDQMHNBT-RJGXRXQPSA-N 498.457 5.035 0 50 JKAA O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccc2c(c1)OCCO2 165324619 RXHLVJIHZQDMNR-UHFFFAOYSA-N 451.276 5.281 0 50 JKAA Cc1ccc(C2=NN3[C@H](c4ccc5noc(-c6ccc(C)cc6)c5c4)Oc4ccccc4[C@H]3C2)cc1 170621015 WKKVHBGGEIGFET-MVSFAKPFSA-N 471.560 7.354 0 50 JKAA Cc1ccc(C(C)C)c(OCCNC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)c1 226848222 BIUSGELAHDWQHH-DEOSSOPVSA-N 493.648 5.241 0 50 JKAA Nc1nnc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)s1 229528819 DUIGSUYGHODUNI-IJSVIJOASA-N 473.674 5.159 0 50 JKAA O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 1775975339 ACBNUKXLSLNQOB-WOJBJXKFSA-N 450.321 6.713 0 50 JKAA CCOc1ccc(N(Cc2cccs2)C(=O)c2cc(-c3ccc4ccccc4c3)on2)cc1 1857798552 MYDVCAVSVBEMKR-UHFFFAOYSA-N 454.551 6.802 0 50 JKAA COc1ccc(C(=O)Nc2sc(-c3ccc(C(F)(F)F)cc3)nc2-c2ccccc2)cc1 1857799310 WCYXNOCIUQGZHG-UHFFFAOYSA-N 454.473 6.757 0 50 JKAA COc1cccc(C(=O)NCc2ccc([C@H](C)NC(=O)c3ccccc3-c3ccccc3)cc2)c1OC 1875303572 DQKHATTUAVEQBR-NRFANRHFSA-N 494.591 5.792 0 50 JKAA O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(OCc2ccc(Br)cc2)nc1 1875329794 JPTQKXOYQWNAAZ-UHFFFAOYSA-N 465.269 5.372 0 50 JKAA CCOc1ccc(C(C)(C)C(=O)NCc2ccc(-n3cnc4ccccc43)cc2)cc1OCC 1875337324 QWYIGPCATLPMFK-UHFFFAOYSA-N 457.574 5.417 0 50 JKAA Cc1c(Cl)nc(C2CC2)nc1N1CC[C@@]2(CCCN(C(=O)C3CCC(C4CC4)CC3)C2)C1 1875338126 ODKOSRKOTRLIKW-WGJJQBRPSA-N 457.062 5.351 0 50 JKAA Cc1cc(-c2nc(Cc3cccc(C(F)(F)F)c3)nn2C2CCCCCC2)cnc1C(F)F 1875349327 UCOTZDVJSYZPLK-UHFFFAOYSA-N 464.482 7.091 0 50 JKAA Cc1cc(C)cc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccccc2)c1 1875362676 OPTKYUYFYWCWIH-NDEPHWFRSA-N 454.614 6.136 0 50 JKAA O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)cc1)c1ccc2c(c1)OCO2 656021 KFUWSAPEKQMPSQ-UHFFFAOYSA-N 494.503 5.239 0 50 JKAA Cc1cccc(-c2nc3cc(NC(=O)c4ccccc4I)ccc3o2)c1 726888 LQAUGSCSIGRLRU-UHFFFAOYSA-N 454.267 5.660 0 50 JKAA CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(Cl)cc2)cc1Cl 822110 XDHUBRRCHIAHAC-UHFFFAOYSA-N 458.363 5.221 0 50 JKAA COc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 1069576 VNUWXUDMXIDBLN-UHFFFAOYSA-N 461.587 5.372 0 50 JKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 1110767 XHGISBYVBWPVGP-UHFFFAOYSA-N 468.884 5.720 0 50 JKAA Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC(C)(C)OC4)cc1 1135187 KUOADPBCNXTSQZ-UHFFFAOYSA-N 491.638 5.338 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc1Cl 2301223 CJQGZERIFRDOBU-UHFFFAOYSA-N 486.380 6.245 0 50 JKAA COc1ccc(NC(=S)NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)cc1 2777222 DBMYXCNRQJCSTM-UHFFFAOYSA-N 485.609 6.072 0 50 JKAA Cc1nn(Cc2ccc(-c3n[nH]c(=S)n3[C@@H](C)c3ccccc3)cc2)c(C)c1Br 2793099 CULJIEHYJAZLJF-HNNXBMFYSA-N 468.424 5.841 0 50 JKAA O=C(Nc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1)c1cccs1 2880103 ADULXCCCBLHCFZ-UHFFFAOYSA-N 465.987 5.934 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(Cl)cc2)cc1 2891238 KUAVUKQIYYYBDH-UHFFFAOYSA-N 482.911 5.501 0 50 JKAA CC(C)(C)Oc1c(Br)c(Br)c(O)c(Br)c1Br 3121818 DMZXQEODVUWLQX-UHFFFAOYSA-N 481.804 5.620 0 50 JKAA Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccc(C(F)(F)F)cc4)ccc32)cc1 8608707 BGKBVHHZBNHAOF-UHFFFAOYSA-N 474.504 5.408 0 50 JKAA aggregator Cc1cc(O)c(-c2n[nH]c3c2[C@H](c2ccccc2F)N(Cc2ccccc2Cl)C3=O)cc1C 8845343 WALFYEPSFBZORV-VWLOTQADSA-N 461.924 5.937 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccc(OC)cc2)cc1 9301333 NQRAZPROMDMJJQ-LADGPHEKSA-N 455.341 6.253 0 50 JKAA COc1ccccc1NC(=O)c1cc(CNCc2cccc(C(F)(F)F)c2)cc(NC(C)=O)c1 12035334 NIFHQHTVGDQMEK-UHFFFAOYSA-N 471.479 5.215 0 50 JKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12455054 NNNMOVPYHVDTJA-MIFWMJNYSA-N 458.627 5.383 0 50 JKAA Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)Cc1ccc(Cl)cc1 14889566 HXTOWWPELDDNBU-UHFFFAOYSA-N 488.975 5.129 0 50 JKAA CCCCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OCC 18093842 VZJWMWSHTCKURJ-HSZRJFAPSA-N 453.608 5.004 0 50 JKAA COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1 25582237 ASFNMKMZGBKNTR-URXFXBBRSA-N 455.341 6.253 0 50 JKAA C[C@H]1CCc2sc3ncnc(N4CCN(CCOC(c5ccccc5)c5ccccc5)CC4)c3c2C1 54290466 QDBUGDAQKRWYAB-QFIPXVFZSA-N 498.696 5.744 0 50 JKAA CCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(O)c2ccccc21 100331725 UMHLUXZETXYINC-UHFFFAOYSA-N 467.978 5.927 0 50 JKAA Cc1ccc(C)c(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c1 100478798 SWLHXUUOTLGHAR-GJVGYNRESA-N 461.561 5.629 0 50 JKAA CC(C)(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc1 137773281 FWTOXAOGUDVTRJ-JCYYIGJDSA-N 476.576 6.188 0 50 JKAA Cc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]5[C@@]6(C)CCC[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C=C4C(C)C)[C@@H]3C2=O)c1 169682912 MRRXYEYSIFOGFP-MBZYPRJPSA-N 489.656 6.010 0 50 JKAA biogenic O=C(C1[C@@H]2CCCC[C@@H]12)N(CCN(C(=O)C1[C@@H]2CCCC[C@@H]12)c1ccccc1)c1ccccc1 229925979 HBCYPGZSUKDUQV-VEYUFSJPSA-N 456.630 5.925 0 50 JKAA CC[C@]12C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1C(C)=C(CC[C@H](C)CNC(C)=O)O2 253498145 XDYAORUBBXVCPQ-HWXAMSOOSA-N 483.737 6.542 0 50 JKAA CC(=O)OC[C@H](C)CCC1=C(C)[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O1 253500000 SYAZYBRDBNTORM-MXKBDVDKSA-N 498.704 6.759 0 50 JKAA biogenic CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@@]3(C)CC[C@H]2C1(C)C 257347077 RIXNFYQZWDGQAE-YEEOLXSKSA-N 498.748 7.804 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)CC[C@H](C)C(C)C)C3=CC[C@]2(O)C1 257355971 DYOAKNMHUOEBOA-ZTQIRNEQSA-N 456.711 7.241 0 50 JKAA O=C(NC[C@H](c1ccsc1)N1CCCC1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 2325822352 RMUQMUWFDMBBTM-HXUWFJFHSA-N 469.998 5.007 0 50 JKAA CC1(C)C[C@]1(NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)c1ccccc1 2325862558 ZBIBEJTYDAQJGP-PMERELPUSA-N 473.580 5.597 0 50 JKAA CN(Cc1cc(F)ccc1Oc1ccc(Cl)c(F)c1)Cc1c(C(=O)O)oc2ccccc12 2325867365 UADNJWJXLXPCQX-UHFFFAOYSA-N 457.860 6.487 0 50 JKAA COC(=O)c1ccc2sc(Cc3ccc(Cc4nc5cc(C(=O)OC)ccc5s4)o3)nc2c1 936594 GIMCULRHHRJTLO-UHFFFAOYSA-N 478.551 5.254 0 50 JKAA CCOc1ccccc1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(Br)cc2)cc1 937840 IYGCJYJKGLYJOW-INIZCTEOSA-N 483.362 5.506 0 50 JKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 1157954 GYTMKOHBVUNPSY-UHFFFAOYSA-N 479.713 6.157 0 50 JKAA Cc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c1C 1165948 PFUXVIHLAPCDHY-UHFFFAOYSA-N 477.413 5.440 0 50 JKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)COc1ccccc1 1181472 BVOAMYFLXRDSRR-UHFFFAOYSA-N 451.935 5.349 0 50 JKAA O=C(/C=C/c1cc(Cl)ccc1Cl)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 1751199 QJBZMCBILPZXSX-QPJJXVBHSA-N 457.304 6.711 0 50 JKAA O=C(CSc1nc2ccccc2s1)Nc1ncc(Cc2ccc(Br)cc2)s1 1803281 HJICHTGMZQLREM-UHFFFAOYSA-N 476.446 5.837 0 50 JKAA CC(C)(C)c1ccc(CSc2nc3sc(-c4ccccc4)cc3c(=O)n2-c2ccccc2)cc1 1895933 IKKMEASXZALNPU-UHFFFAOYSA-N 482.674 7.704 0 50 JKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccccc4I)c3)nc2c1 2053471 XZZROEXSWROZSB-UHFFFAOYSA-N 488.712 6.314 0 50 JKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3cccc(Br)c3)o1)Nc1ccccc1-2 2749754 YCMFAVFFYKVTGQ-LJQANCHMSA-N 467.348 5.786 0 50 JKAA CCOC(=O)c1c(NC(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)sc2c1CC[C@H](C(C)(C)C)C2 2783324 BNAKNGWFPOPPED-GHTZIAJQSA-N 471.663 6.489 0 50 JKAA CCCCc1ccc(-c2cc(C(=O)NC[C@@H]3CCCO3)c3cc(Br)ccc3n2)cc1 2789149 SEAHYSBYZTYJDI-FQEVSTJZSA-N 467.407 5.916 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1cccc2ccccc12 2824231 SRPJPDVBWGHJII-UHFFFAOYSA-N 475.932 6.567 0 50 JKAA COC(=O)c1sc2cc(NC(=S)Nc3cc(OC)c(Cl)cc3OC)ccc2c1Cl 2852506 YRRDWVAPWKYLNO-UHFFFAOYSA-N 471.387 5.821 0 50 JKAA Cc1ccccc1NC(=O)COc1ccccc1C(=O)NCCOc1ccc(C(C)(C)C)cc1 2862515 SSAKQVHPNRTPNJ-UHFFFAOYSA-N 460.574 5.119 0 50 JKAA COc1ccc(C)cc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 2979363 FEAOMTWEMCCRAP-UHFFFAOYSA-N 479.385 5.144 0 50 JKAA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cccc2ccccc12 3051434 ZABDUHMMJXCDOL-SFHVURJKSA-N 452.794 5.253 0 50 JKAA COc1ccccc1[C@H]1CCCN1C(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11786301 UHXJWSBPOARAAE-VAVYLYDRSA-N 456.586 5.184 0 50 JKAA Cc1cccc(CN2CCC(c3nnc(SCC4CCCCC4)n3C[C@H]3CCCO3)CC2)n1 11912872 LLVYHZPARWLTSC-XMMPIXPASA-N 469.699 5.213 0 50 JKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3cc(C4CC4)nc4ccccc34)C2)n1 12194700 FGOSCXHZZGOVHZ-OAQYLSRUSA-N 466.560 6.037 0 50 JKAA O=C(NCC1(c2ccccc2)CCCCC1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12279065 GQYOXMNIKURSHF-UHFFFAOYSA-N 489.660 5.221 0 50 JKAA CCOC(=O)c1sc(N(C(=O)c2ccc(C(F)(F)F)cc2)C2CC2)nc1C(F)(F)F 13961224 WGNCPYPDFFCYJB-UHFFFAOYSA-N 452.376 5.167 0 50 JKAA C[n+]1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 15770868 MCHWTSAYYOWTOZ-UHFFFAOYSA-N 474.627 8.846 0 50 JKAA CCOc1ccc(CCN[C@@H](c2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)cc1OCC 20178281 ANFGBIDVTGIOOF-VWLOTQADSA-N 477.992 6.109 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@]2(OC(C)=O)C1)C1=CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3 25553070 PQUXPZGXDZDGDJ-GERILBMNSA-N 496.732 7.731 0 50 JKAA C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O 38431997 DORJGGFFCMZTHW-KXVAGGRESA-N 486.693 5.019 0 50 JKAA biogenic,in-vitro Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(=O)O[C@@H]2C[C@@]3(C(C)C)CC[C@@]2(C)O3)cc1 221672786 YXOIJWVOPLUIGT-QLBJFCOMSA-N 457.592 5.059 0 50 JKAA O=C1[C@H]2[C@@H](c3cccc4ccccc34)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Br)c1 229954296 LKKNGOPEDJTLJJ-ISJGIBHGSA-N 499.364 5.653 0 50 JKAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245246454 MCXRWGDUDUJXOW-CZYKHXBRSA-N 494.494 5.165 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1(C)C 253597592 KIHVUPUMCAPAPA-HHDCMNQGSA-N 454.739 8.516 0 50 JKAA C[C@H](CCC(=O)NCc1ccccc1)[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 334162726 YJXVFRWCHMYWTD-VHRGSUMFSA-N 481.721 5.710 0 50 JKAA O=C(O)c1cc2c(N3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)cccc2s1 725240828 HBBGMAXOMNGBFW-UHFFFAOYSA-N 484.577 5.671 0 50 JKAA COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(-c3ccncc3)cc2F)c(OC)c1 888095922 KXUMYETVHMAWRU-SANMLTNESA-N 455.489 5.676 0 50 JKAA Cc1cc(NC(=O)c2cccc(-c3noc(CC(C)(C)C)n3)c2)ccc1NC(=O)OC(C)(C)C 2325776683 LDLFFADBNBJLMR-UHFFFAOYSA-N 464.566 6.233 0 50 JKAA COc1ccc(C(=O)C[C@H](c2ccccc2Cl)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 641496 FRVGQQQDILAJOH-XMMPIXPASA-N 471.962 5.095 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(C)c(C)c4)c(C)s3)c3ccccc3n2)o1 651134 JHUYVHXXEXSXCF-UHFFFAOYSA-N 453.567 7.104 0 50 JKAA COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1OC 706867 WMTWNTBJLYMKIS-UHFFFAOYSA-N 476.428 5.777 0 50 JKAA O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1ccccc1Cl 1025060 YVDXNMPXLJIBGH-UHFFFAOYSA-N 480.014 5.883 0 50 JKAA CN(c1cccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1)S(C)(=O)=O 1141907 MXOLWCKHQBTVGL-UHFFFAOYSA-N 461.008 5.280 0 50 JKAA O=C(CSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2)N1CCCCC1 1826781 WVUCPRTZDUZYMS-UHFFFAOYSA-N 499.680 5.762 0 50 JKAA O=C(N[C@H](Nc1cccc(Cl)c1Cl)C(Cl)(Cl)Cl)c1ccc(Br)cc1 2068923 AVLDHGLUGYAGRV-AWEZNQCLSA-N 491.427 6.294 0 50 JKAA COc1ccc(C(=O)N(CCN(C(=O)c2ccc(OC)cc2)c2ccccc2)c2ccccc2)cc1 2131966 IQJZOIPVPICGKI-UHFFFAOYSA-N 480.564 5.698 0 50 JKAA biogenic Clc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2N=CNC2=N3)c1 2542295 GKDJMEHTQRPPDY-DHIUTWEWSA-N 481.770 6.451 0 50 JKAA Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](C1CC1)N2C(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 2802971 DSERWAPWWAWMRD-WMZOPIPTSA-N 485.293 6.086 0 50 JKAA O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1cccc2c(Br)cccc12 2828295 OFPVETQWTHGGGQ-UHFFFAOYSA-N 454.176 6.036 0 50 JKAA O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)N1Cc1ccccc1 2829624 XXKPNKRUESNUQP-VWLOTQADSA-N 490.426 6.076 0 50 JKAA O=C(CCCOc1ccc(Cl)cc1Cl)NC(=S)Nc1ccccc1Br 2857358 LCTKYHBMLHHXBY-UHFFFAOYSA-N 462.196 5.428 0 50 JKAA C[C@@H](C(=O)Nc1ccc(CSc2ccccc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2876378 GZOYQFBXENMAIK-KRWDZBQOSA-N 475.035 5.426 0 50 JKAA Cc1cc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)n(-c2ccccc2)n1 2876494 DABOFLKPYCUDIK-PMACEKPBSA-N 466.467 5.290 0 50 JKAA CCN(c1ccccc1)S(=O)(=O)c1cccc2c(S(=O)(=O)N(CC)c3ccccc3)cccc12 2887295 OGABIIFTHJAYOY-UHFFFAOYSA-N 494.638 5.270 0 50 JKAA CCCCOc1ccc([C@H]2C=C(Nc3ccc(C)c(C)c3)C(=O)N2c2ccc(C)c(C)c2)cc1 3668653 BENGFHRSFODCDY-GDLZYMKVSA-N 454.614 7.183 0 50 JKAA Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)N(C)c4ccccc4)sc3c2)cc1 8673787 WGSROIYSLHPGBQ-UHFFFAOYSA-N 477.611 5.377 0 50 JKAA aggregator CCOc1cc(C(=O)Nc2cccc(-c3nc4ccc(C)cc4o3)c2)cc(OCC)c1OCC 8984930 NWGMNABHWAFYCH-UHFFFAOYSA-N 460.530 6.252 0 50 JKAA O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl 9635879 BYWJENFFTCNHHB-UHFFFAOYSA-N 451.762 6.566 0 50 JKAA C1=C(c2ccc3c(c2)CN(Cc2ccc(Oc4ncccn4)cc2)CCO3)CCc2ccccc21 12040637 OEBFLRRGJBQUSU-UHFFFAOYSA-N 461.565 6.150 0 50 JKAA COC(=O)c1c(NC(=O)c2ccco2)c2cc(N[C@H](C)CC(F)(F)F)cnc2n1CCC(C)C 14539181 XDZNUOARHJCYQB-CQSZACIVSA-N 480.487 5.467 0 50 JKAA Cc1csc([C@@H](C)N(C)C(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)n1 14883074 ZXQLVXPUUPPAFM-GOSISDBHSA-N 489.645 5.586 0 50 JKAA O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@H]1CCCO1 14954123 HDPRAYSHGFIBPT-AREMUKBSSA-N 470.544 5.774 0 50 JKAA C[C@H](Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)C(=O)c1ccccc1 18057046 VFDWXUJPPVWZPS-JCGDYVMLSA-N 499.566 5.733 0 50 JKAA CC(C)c1ccccc1NC(=S)NCCN1CCN(C(=S)Nc2ccccc2C(C)C)CC1 19857130 UTSJEODIZLQFCL-UHFFFAOYSA-N 483.751 5.234 0 50 JKAA Cc1cccc(NC(=O)C(=O)[C@@H](C(=O)c2ccc3ccccc3c2)[C@@H]2OC(=O)c3ccccc32)c1C 100721372 PISVECFSJKJLAU-LEAFIULHSA-N 477.516 5.375 0 50 JKAA CC/C(=C\C(=O)OC)N/N=c1\cc(-c2ccc(OC)cc2)c2cc3c(cc2o1)OC(C)(C)CC3 886024563 DSALDWGZTFWCMN-OJFYTCTLSA-N 462.546 5.084 0 50 JKAA O=C(Nc1ccc(Oc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2)cc1)C1CCCCC1 952994302 YXJHDQIOBSEYKV-BJKOFHAPSA-N 464.562 5.827 0 50 JKAA Cc1c(C(=O)N[C@@H](c2nc(-c3ccccc3)no2)C(C)C)oc2ccc(Br)cc12 1857800981 WSOJCTREESKHJP-GOSISDBHSA-N 454.324 5.681 0 50 JKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3cccc(Br)c3)cc12 623907 KOWDTXQQMNXKKK-UHFFFAOYSA-N 454.114 5.632 0 50 JKAA biogenic Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc(C)c(-c2ccccc2)c1C(N)=O 649009 BBLAWVNYIAJPQE-UHFFFAOYSA-N 469.925 5.831 0 50 JKAA CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)o1)c1nnc(-c2ccccc2Cl)s1 1069184 CYXZTCRBIMXKID-UHFFFAOYSA-N 487.994 5.062 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccccc3c2=O)cc1 1088231 NJEDVFPJSSHGBV-UHFFFAOYSA-N 485.487 5.144 0 50 JKAA COc1ccc2c(c1)c(CC(=O)OCc1ccccc1F)c(C)n2C(=O)c1ccc(Cl)cc1 1089569 SQNZCGJOVDFXQL-UHFFFAOYSA-N 465.908 5.725 0 50 JKAA biogenic,in-vitro CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 1110613 MQQVZOLUHBTMSZ-UHFFFAOYSA-N 458.967 5.409 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2cccc(C)c2)cc1 1145566 OADWFLVINDJRGJ-UHFFFAOYSA-N 470.594 5.804 0 50 JKAA S=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CC[C@@H](c2ccccc2)C1 1162793 XPZABJHBEQHTMV-LJQANCHMSA-N 466.566 6.336 0 50 JKAA O=C(COc1ccc2ccccc2c1)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 1216952 JRYGZSPMQJNPHM-UHFFFAOYSA-N 465.336 6.416 0 50 JKAA O=c1oc2ccccc2cc1-c1csc(-c2nc(-c3cc4ccccc4oc3=O)cs2)n1 2496946 BWYQWNVOMFGISY-UHFFFAOYSA-N 456.504 5.813 0 50 JKAA biogenic CC(C)OC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)sc2c1CCCC2 2809405 CGZDOJQJDIILDO-UHFFFAOYSA-N 485.627 5.148 0 50 JKAA COc1ccc(C(C)=O)cc1CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1 2839785 KJSCWXDWRCTLAW-UHFFFAOYSA-N 494.414 6.200 0 50 JKAA Cc1sc2nc(SCC(=O)c3ccc(Br)cc3)n(-c3ccccc3)c(=O)c2c1C 2846796 YUPHLEPSRHRVDR-UHFFFAOYSA-N 485.428 5.802 0 50 JKAA O=C(COc1ccccc1)Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 3957246 AIJOCQHFMDCEAG-UHFFFAOYSA-N 469.584 7.087 0 50 JKAA CCOc1ccc(OCc2ccc(C(=O)Nc3cc4oc5ccccc5c4cc3OC)o2)cc1 8455202 UIIAYGFZZDOQJU-UHFFFAOYSA-N 457.482 6.418 0 50 JKAA O=C(COc1ccc(Cl)cc1)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 9907527 SKSLCPNYBLIYBN-UHFFFAOYSA-N 483.906 5.153 0 50 JKAA CCn1nc(C)c(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1C 11872009 ANWMFPZGCZBQOD-AREMUKBSSA-N 482.669 5.316 0 50 JKAA Cc1cccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c1 12080138 VGHUVLJRUBZEAL-GGAORHGYSA-N 474.655 5.682 0 50 JKAA O=C(/C=C/c1ccccc1)Nc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccccc4)ccc3[nH]2)cc1 13284638 NKDCOFBHGMELTM-AYKLPDECSA-N 484.559 6.534 0 50 JKAA O=C(NC1CCCCC1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 14540339 UVZTZASBEDEEJN-LEWJYISDSA-N 475.555 5.066 0 50 JKAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5ccc(F)cc5)CC4)ccc3o2)cc1 14992419 GEZIUXRVFKZEGQ-UHFFFAOYSA-N 474.532 5.316 0 50 JKAA O=C(c1cn2ccsc2n1)N1CCC(n2c([C@@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 15006893 UIVKPINGDUCTRR-IBGZPJMESA-N 489.523 5.093 0 50 JKAA c1ccc(-c2csc3ncnc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)c23)cc1 19808605 OIPUHMUBGSZVNI-UHFFFAOYSA-N 462.622 6.270 0 50 JKAA Cc1cccc(N2CCN(C(=O)c3cc(-c4cccc(Cl)c4)nc4ccccc34)CC2)c1C 20417726 FFWOTZBQVNCOPE-UHFFFAOYSA-N 455.989 6.134 0 50 JKAA CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 25582000 UKKSAVQEZUSJAA-ISKFKSNPSA-N 467.794 6.907 0 50 JKAA CN(Cc1cccc(F)c1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 55575460 UDPPWEMFTLAMAL-UHFFFAOYSA-N 453.974 5.379 0 50 JKAA N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1Cc1ccccc1 100546719 CUPZHICIEZAUQQ-UHFFFAOYSA-N 456.549 6.341 0 50 JKAA Cc1ccc(-n2nc(C)c([C@H](c3ccccc3O)c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)c2O)cc1 100971415 IILMZXXOUJZTBM-HHHXNRCGSA-N 480.568 5.176 0 50 JKAA O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc2ccccc12 101360496 VGTQURCBKMLVFM-HWUWQJTLSA-N 453.541 6.263 0 50 JKAA CN1C(=O)[C@H](NC(=O)Nc2cccc(Oc3ccccc3)c2)N=C(c2ccccc2)c2ccccc21 169621113 SKMYPTWTDGPAPV-MHZLTWQESA-N 476.536 5.441 0 50 JKAA O=C1N[C@H](c2ccc(-c3cc(Cl)ccc3Cl)o2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 169689180 YNUDWGNMYMRHDI-UEXGIBASSA-N 499.272 5.357 0 50 JKAA C[Si](C)(C)CCC[C@@H](O[P@@](=O)(OCC(F)(F)F)Oc1ccccc1)C(F)(F)F 195801166 CPFLXYRTNYNIRE-ASHKIFAZSA-N 452.404 6.818 0 50 JKAA CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CN3CCCC[C@H]3C)cc12 245238390 MTJUAQXHZQBOCH-NFBKMPQASA-N 464.606 5.038 0 50 JKAA CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccs4)C[C@H](C)C[C@H]3[C@H]2c2cccs2)n1 245241083 XEKLZCIREFFVCS-SJCRFCNRSA-N 471.051 6.362 0 50 JKAA COc1cccc(C2=NN(C(=O)c3ccco3)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)c1OC 328597698 IRPXLXDJZGYXOB-LJQANCHMSA-N 491.931 5.499 0 50 JKAA O=C1C[C@H](c2ccc(OCc3ccccn3)cc2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415681 XEOSDTTWVJCERY-RUZDIDTESA-N 477.539 6.277 0 50 JKAA CCCCc1nc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c(Cl)[nH]1 526061668 YDLKVAMYKVCOFK-UHFFFAOYSA-N 492.915 5.210 0 50 JKAA O=C(N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1)c1cc2ccc(Br)cc2s1 1775972262 VWDATRVFCBZUHB-RHDGDCLCSA-N 483.431 5.608 0 50 JKAA CC(=O)NCCN(Cc1ccc(Br)s1)C(=O)c1ccccc1-c1cccc(C)c1 2325862365 RGJJHSPMBDIONS-UHFFFAOYSA-N 471.420 5.265 0 50 JKAA COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3F)n2-c2ccc(Cl)cc2)cc1 633456 WUKZWAPVNHJRBJ-UHFFFAOYSA-N 468.941 5.466 0 50 JKAA Cc1ccc(NC(=O)Nc2cccc(Cl)c2C)cc1NC(=O)Nc1cccc(Cl)c1C 641388 SQXACYTWRNPCNR-UHFFFAOYSA-N 457.361 7.207 0 50 JKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 659860 SCRILRFPKPQZLL-UHFFFAOYSA-N 467.399 5.525 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2ccncc2)cc1 664259 OQOJZCGKDOGPPB-UHFFFAOYSA-N 499.518 5.478 0 50 JKAA O=C1c2ccccc2CC[C@H]1[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 1069935 LWPADFJPLJHZNJ-CLOONOSVSA-N 452.337 5.173 0 50 JKAA CCOCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)coc2c1 1775181 GXHBBUWNPWYJDL-MRXNPFEDSA-N 460.910 5.203 0 50 JKAA COc1ccc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1COc1ccccc1Cl 2113066 VPTBJEBKMLNZLU-GOSISDBHSA-N 451.994 6.716 0 50 JKAA CCc1ccc(OCC(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1 2145259 KDQWXFSFBLEBDL-UHFFFAOYSA-N 461.612 5.726 0 50 JKAA Cc1c(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)oc2ccccc12 2317768 RESOUGSXYJISNN-UHFFFAOYSA-N 498.391 6.427 0 50 JKAA CCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc2c(C)cc(=O)oc2c1 2722683 XDLMOCVKPBDGQH-HSZRJFAPSA-N 479.573 5.060 0 50 JKAA CCc1c(C)sc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c1C(=O)OC 2745474 CSDCTNPNYCEFBN-UHFFFAOYSA-N 490.581 5.890 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)c3)oc2c1 2814049 KTKPBKWOYKHODF-UHFFFAOYSA-N 457.599 6.536 0 50 JKAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)c1 2831603 AMOILYUPKZLBHS-UHFFFAOYSA-N 465.549 5.777 0 50 JKAA O=C(CCc1ccccc1)Nc1nnc(SCC(=O)n2c3c(c4c2CCCC4)CCCC3)s1 2997913 CWWSOXWBFZFTLF-UHFFFAOYSA-N 480.659 5.101 0 50 JKAA COc1cc(Cl)cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)c1OC 3003331 RAUADWNPZMRLLH-QHCPKHFHSA-N 492.988 6.005 0 50 JKAA O=c1/c(=C/c2cc(Cl)cc(Cl)c2OCc2ccc(F)cc2)sc2nc3ccccc3n12 6460713 UZWWVSORERZGIH-JMIUGGIZSA-N 471.340 5.482 0 50 JKAA Cc1ccc(-c2csc(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C(C)C)cc3)n2)cc1C 8443303 NXJYZCDPQYXXQO-MUUNZHRXSA-N 469.629 8.045 0 50 JKAA CCOc1cc(C(=O)NC(=S)Nc2ccc(N(CC)CC)cc2C)cc(OCC)c1OCC 10003794 YBIZEPFXONBZOZ-UHFFFAOYSA-N 473.639 5.164 0 50 JKAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(N3CCOc4ccccc4C3)CC2)cc1 11783028 GYQHDLIDXKQWEA-UHFFFAOYSA-N 455.602 5.121 0 50 JKAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N(C)Cc2ccsc2)C1 12099503 NENUIJRJMPPSHP-FQEVSTJZSA-N 492.641 5.413 0 50 JKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1 12240128 RCVJSIJKOYFJKJ-MHZLTWQESA-N 498.652 5.374 0 50 JKAA CCc1nc2cc(NC(C)=O)cc(C(=O)N3CCC[C@H](c4ccccc4C)C3)c2n1Cc1cccnc1 12242619 NGFVQKAJEWDHLU-QHCPKHFHSA-N 495.627 5.329 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2ccc(CSC)o2)C1 12586708 ZXUVOKGXQAYJHC-OAHLLOKOSA-N 450.988 5.076 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccc(C)c(C)c3)cnc2n1CC(C)C 14743037 YVPMLIBRFFDNDR-UHFFFAOYSA-N 474.561 5.553 0 50 JKAA COc1ccc(C(=O)N(Cc2cc3cccc(C)c3nc2-c2cc(OC)ccc2OC)C2CC2)cc1 14987554 GSGMFSKOHYDAQL-UHFFFAOYSA-N 482.580 6.041 0 50 JKAA Cc1ccc(NC(=O)C2=C(c3ccccc3)NC(=S)N[C@@H]2c2ccccc2OC(C)C)cc1 18254768 QBLPYIJKRGGTAW-RUZDIDTESA-N 457.599 5.351 0 50 JKAA Cc1c(Cl)ccc2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc(-c3cccnc3)nc12 20295496 OBRLNZOTHZDPFA-UHFFFAOYSA-N 477.395 5.874 0 50 JKAA Cc1ccc(C)c(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4ccc5c(c4)OCO5)nc32)c1 20615371 YKHYFFKXRPVRKF-UHFFFAOYSA-N 453.470 5.393 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3cccnc3)nnc2SCc2cccc(Cl)c2)c1 55042380 GZIXTMVPDCEPEI-UHFFFAOYSA-N 466.010 5.249 0 50 JKAA c1ccc(CC(Cc2ccccc2)(C2=N[C@@H](c3ccccc3)CO2)C2=N[C@@H](c3ccccc3)CO2)cc1 142036285 VUHWEWXNPGCLJE-LOYHVIPDSA-N 486.615 6.798 0 50 JKAA CC(C)[C@H](NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccc2c(c1)OCCCO2 195530956 ISWFVMBKDLBHIK-JTMURSBZSA-N 476.455 5.785 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 245326146 JLTSKKZAJIFHAW-UPVQGACJSA-N 455.341 6.253 0 50 JKAA CCN1/C(=C/C(=N)/C=C2/Sc3ccccc3N2CCCS(=O)(=O)O)Sc2ccccc21 334157713 UOPGUEGTEGFAKJ-KHGNKTMWSA-N 473.645 5.211 0 50 JKAA Cc1ccc2c(CC(=O)Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)c[nH]c2c1 1775985808 SGFQKWUHBQUWJY-UHFFFAOYSA-N 465.475 6.237 0 50 JKAA O=C(Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)s1)c1ccccc1F 1857799907 MSMIPNKOSSPPNL-UHFFFAOYSA-N 475.936 6.103 0 50 JKAA C[C@H](NC(=O)c1cc(COc2ccc(Cl)cc2Cl)on1)c1ccc(C(F)(F)F)cc1F 1875329588 DWXCJZQYWBTDHH-JTQLQIEISA-N 477.241 6.209 0 50 JKAA CC(C)(C)[C@H]1CCc2nc(O)c(-c3noc(CCc4cccc(OC5CCCC5)c4)n3)cc2C1 1875343830 WARILKWGZQDQER-FQEVSTJZSA-N 461.606 6.095 0 50 JKAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(=O)(=O)c2ccccc2)c1 1013632 HTBYFEBDKXEAPV-UHFFFAOYSA-N 485.609 5.123 0 50 JKAA Cc1ccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 1118416 JBUVURIJNAJBJZ-UHFFFAOYSA-N 491.012 6.149 0 50 JKAA Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1 1474844 NBZCRFPBOFUEJB-UHFFFAOYSA-N 494.418 5.439 0 50 JKAA O=C(Nc1cccc(Cl)c1Cl)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl 2855977 XPXUHUYRDRFBGM-UHFFFAOYSA-N 464.567 6.842 0 50 JKAA CC(=O)N[C@@H](c1ccc(Cl)cc1)c1c(OC(=O)COc2ccccc2)ccc2ccccc12 2870149 CPZKLFLRHNTNSP-MHZLTWQESA-N 459.929 5.703 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl 2994779 FCGRTQGFYLKRNC-UHFFFAOYSA-N 468.003 6.142 0 50 JKAA Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O 8022594 HWVNEWGKWRGSRK-UHFFFAOYSA-N 471.497 6.341 0 50 JKAA biogenic,in-vitro CCOc1ccccc1N1C[C@H](c2nc3ccccc3n2CCCOc2ccc(OC)cc2)CC1=O 8606500 RBAZTIAUAYNQOK-OAQYLSRUSA-N 485.584 5.433 0 50 JKAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)n1C 9235272 LCNPDUCWBULYBV-UHFFFAOYSA-N 487.796 5.094 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nnc2-c2ccccc2O)c(C)c1 9273528 YNIUPHSFALOLJV-UHFFFAOYSA-N 487.610 5.597 0 50 JKAA CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12 9777541 DVHOLFIMQUBUPJ-QYRZKEDASA-N 479.551 5.931 0 50 JKAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccccc2Cl)C4)c1 14994422 QCLDDLFUTSUWKH-HXUWFJFHSA-N 494.060 5.052 0 50 JKAA Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc5ccccc45)c3)oc2c1 16348570 DIBSDSPIIKMNMC-UHFFFAOYSA-N 451.551 6.392 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)c(Br)c2)cc1 25783253 BOVSVCUIZZRMRD-XUZZJYLKSA-N 499.792 6.362 0 50 JKAA CCCc1c(OCCCCN2CCN(Cc3ccc(Cl)cc3)CC2)ccc(C(C)=O)c1O 45068681 JCANVGQHEHYLRA-UHFFFAOYSA-N 459.030 5.178 0 50 JKAA C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C 72119878 JLYBBRAAICDTIS-HYBNOKSXSA-N 476.742 5.471 0 50 JKAA CC(C)CCNC(=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 206182805 RUCQZNHCAMTJQP-OQKUEYTCSA-N 461.731 5.556 0 50 JKAA COc1cccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)c1 226820724 HYGAUVLNAWWTMG-TUNNFDKTSA-N 469.324 5.053 0 50 JKAA Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H](c4cccc(Br)c4)N(c4ccccc4)O[C@H]3C2=O)c1 229969469 UEVQERKSIRJSAR-YTFSRNRJSA-N 477.358 5.117 0 50 JKAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1 239275102 BERGJMBALGOTIP-DWXRJYCRSA-N 485.049 6.541 0 50 JKAA O=S(=O)(N[C@@H]1c2ccccc2[C@@H]2C=CC=C[C@@H]12)c1ccc(Br)c2ccccc12 247304613 GCQXMZAEILYAQL-YWBKXGLFSA-N 452.373 5.461 0 50 JKAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4C2=Cc3ccccc3OC2)cc1OC 263586513 VDJSOVMZKIXPMQ-SFHVURJKSA-N 498.487 5.052 0 50 JKAA biogenic O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527921 GUZHZPXRBVDHRG-XZOQPEGZSA-N 465.958 5.790 0 50 JKAA CC(=O)O[C@@H]1C=C2CC[C@@H]3[C@@H]4CC[C@](OC(C)=O)([C@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 1772492814 GPFQIFZERGQIHH-SXFJQQGLSA-N 460.611 5.134 0 50 JKAA C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(-c4ccc(C(F)(F)F)cc4)n3)c2)C[C@@H](C)O1 1775964872 JDIKYLZWNAJNFZ-HUUCEWRRSA-N 482.549 5.294 0 50 JKAA COc1ccc(Oc2ccc(-c3nc(-c4ccc(F)cc4)c(NC(=O)c4ccccc4)s3)cc2)cc1 1775975089 DLDJRWWTVMIJLE-UHFFFAOYSA-N 496.563 7.669 0 50 JKAA COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)N2Cc3ccccc3C2)cc1Cl 1857799874 KSADMKXYEBORRE-DHIUTWEWSA-N 469.972 5.847 0 50 JKAA CS(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)ccc1F 1875307964 XRBOQAYUTUBNDF-UHFFFAOYSA-N 488.751 6.234 0 50 JKAA CC(C)(C)OC(=O)N1C[C@H](Cc2nc(-c3ccnc(Cl)c3)nn2[C@@H]2CCSC2)c2ccccc21 1875348216 JJNYJZURZKCERF-ZWKOTPCHSA-N 498.052 5.753 0 50 JKAA Cc1ccc(Nc2nc(CSc3nnc(-c4cc(-c5ccc(C)cc5)[nH]n4)n3N)cs2)cc1 1875352439 HILYXTQUPGVUSB-UHFFFAOYSA-N 474.619 5.158 0 50 JKAA C[C@H](Oc1ccc(I)cc1)C(=O)Nc1ccc(Br)c2cccnc12 679907 XAPNREQNWZFVHJ-NSHDSACASA-N 497.130 5.008 0 50 JKAA COc1cccc(NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c1 681985 DWIFLOBMMZHIHF-UHFFFAOYSA-N 472.566 5.343 0 50 JKAA COC(=O)c1sc(NC(=O)c2cc(-c3ccccn3)nc3c(C)c(Cl)ccc23)nc1C 1074013 AFIKBWXSJCYECW-UHFFFAOYSA-N 452.923 5.062 0 50 JKAA Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 1115986 HZFVFCAUTDDYAE-NSHDSACASA-N 462.362 5.182 0 50 JKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cccc(I)c1 1166122 ZOAULURLPPKFJN-UHFFFAOYSA-N 454.267 5.660 0 50 JKAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 1417206 AQCQXMOKEPLVQS-UHFFFAOYSA-N 479.565 5.852 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2ccc(Cl)cc2)cc1 2195079 XVPJDBWGPOSKHQ-UHFFFAOYSA-N 470.932 5.905 0 50 JKAA Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3 2259662 SDVADQVXQIUBHS-UHFFFAOYSA-N 482.030 5.629 0 50 JKAA COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1OCc1ccccc1Cl 2756072 ZBGMKLFQAIANDH-UHFFFAOYSA-N 466.968 7.652 0 50 JKAA O=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)C1c2ccccc2Oc2ccccc21 2844240 RPGMNIZQMJQZDP-UHFFFAOYSA-N 456.519 5.500 0 50 JKAA CCn1c(SCc2ccc(Cl)cc2Cl)nnc1[C@@H](CO)NC(=O)c1ccccc1Cl 2871878 ZIABLYABNUWXOZ-QGZVFWFLSA-N 485.824 5.014 0 50 JKAA CCC(=O)c1ccc(Br)cc1NN1c2cc(Br)ccc2C(=O)[C@@]1(C)OC 2963980 YYRVMFISLRQZHL-LJQANCHMSA-N 482.172 5.197 0 50 JKAA biogenic COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)cc1 2979661 JHWUPNHBFLYORE-UHFFFAOYSA-N 472.353 5.937 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3C(=O)c2ccc(Br)cc2)cc1 6924986 GAKJQOLHAOPVMC-XUZZJYLKSA-N 463.331 5.210 0 50 JKAA COc1cccc(C[C@@]2(CCC(=O)NCCC(c3ccccc3)c3ccccc3)CCC(=O)N2)c1 12134936 HPPVQODNSNIABE-SSEXGKCCSA-N 470.613 5.005 0 50 JKAA CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2cccc(F)c2)CC1 12279087 NLIOVASRZRTENI-DEOSSOPVSA-N 454.973 5.668 0 50 JKAA COc1cc(C)c(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1C 14135691 KTLCITWPFHKHEQ-UHFFFAOYSA-N 450.589 5.352 0 50 JKAA CC(C)c1csc(CN2CCc3c(cc(-c4cccc(Cl)c4)c(=O)n3Cc3cccnc3)C2)n1 14541418 VPVPFGOGERQSBR-UHFFFAOYSA-N 491.060 5.750 0 50 JKAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)/C=C/c3ccccc3Cl)C2)cc1)Cc1ccon1 14965956 LGSURZLSZFODIJ-KCQSEKJDSA-N 480.008 5.291 0 50 JKAA O=C(c1ccco1)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCCc2ccccn2)C1 14984240 WJJCMZAUAVLBHR-UHFFFAOYSA-N 496.588 6.213 0 50 JKAA COc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC(C)C)c2ccccc12 14993765 TXPQCJCECQQSDC-QPPBQGQZSA-N 452.595 5.247 0 50 JKAA Cc1csc([C@@H](C)N(C)C2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)n1 15004895 YBBDUEFBXWTVAD-GOSISDBHSA-N 469.054 6.019 0 50 JKAA COc1ccc(/C=C(/NC(=O)c2cccc(Br)c2)C(=O)Nc2ccc(C)cc2)cc1OC 15722902 WODSJJPYIQHJOG-FYJGNVAPSA-N 495.373 5.184 0 50 JKAA Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C 17180775 FLHHRCGZRSFLID-UHFFFAOYSA-N 462.575 5.131 0 50 JKAA CCOc1cc(/C=C2\SC(=S)N=C2O)ccc1OCCOCCOc1ccc(C)cc1 20175944 QCDDWFLVDKFSQK-QNGOZBTKSA-N 459.589 5.197 0 50 JKAA CC(C)(C)OC(=O)N1CCC([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1 35629875 RFNIKSZJOGGMPH-DEOSSOPVSA-N 494.588 5.016 0 50 JKAA Cc1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccc3ccccc3c2)[C@H]2OC(=O)c3ccccc32)c(C)c1 100721615 DARHRRKLYKFAEK-NAKRPHOHSA-N 477.516 5.375 0 50 JKAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Br)cc1 241644451 PQWABBNZUKVQMB-OAQYLSRUSA-N 455.377 5.298 0 50 JKAA CCCC(=O)O[C@@H]1C=C2C(Cl)=C[C@@H]3[C@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 252441451 WMNKNTNQPACBNC-JHSLWHLTSA-N 477.041 5.895 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H]4[C@@H](C[C@H]32)O[C@@]2(CC[C@@H](C)CO2)[C@@H]4C)C1 253498821 LVRAKYNQYKVPIK-FAQPYDRDSA-N 458.683 6.365 0 50 JKAA Cc1ccc(-c2csc3c(O)nc(N4CCC[C@H](C(=O)N[C@H]5CCCC[C@H]5C)C4)nc23)cc1 253531164 MQWORZVVJBJNOI-LMNJBCLMSA-N 464.635 5.284 0 50 JKAA C[C@@H](CCC(=O)Nc1cccnc1)[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 334162044 MSLLTPAWMJEVBY-QRFRNTONSA-N 468.682 5.427 0 50 JKAA O=C(c1ccc(CCC(F)(F)F)cc1)N1CC[C@H](c2cn(C[C@@H]3CCC=CCCC3)nn2)C12CC2 1875337908 IXLXLGWQRPDXPI-FYYLOGMGSA-N 486.582 6.072 0 50 JKAA C[C@@H]1CN(C(=O)c2cccc(Oc3ccccc3)c2)CCc2cc(Br)c(O)cc21 1875343002 CDGURKQZPZKBBF-MRXNPFEDSA-N 452.348 5.749 0 50 JKAA CC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2084292149 JXAZKNVJWYDQJY-UWGXMBRISA-N 455.683 5.546 0 50 JKAA CC1(C)C[C@H](NC(=O)Nc2cccc(C(=O)N3CCc4ccccc43)c2)CN1Cc1ccccc1 2325850008 IXKVNBMTQQHVBA-VWLOTQADSA-N 468.601 5.064 0 50 JKAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccccc2Br)cc1 827572 VOBTUQMMNSMONL-UHFFFAOYSA-N 493.810 5.321 0 50 JKAA CCOc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(SC)cc2)cc1 854616 VAOLIRRUAMCUOQ-UHFFFAOYSA-N 491.034 5.295 0 50 JKAA COc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cc1OC 865942 HLTPPEMTNFCFNA-ABAIWWIYSA-N 486.903 5.528 0 50 JKAA COc1ccc(-c2csc3ncn(CC(=O)Nc4c(C(C)C)cccc4C(C)C)c(=O)c23)cc1 956582 KOYOWAMFMNOKAA-UHFFFAOYSA-N 475.614 6.019 0 50 JKAA Cc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2S(=O)(=O)c2ccccc2)cc1 1151485 COOISNJEPFDTLI-QFIPXVFZSA-N 455.377 5.298 0 50 JKAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CC[C@H](C)C2 1747144 DDMVLJVRPQXQPO-LBPRGKRZSA-N 458.967 5.919 0 50 JKAA CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2N)cc1 2382445 ACIZNAHOPLOPPD-UHFFFAOYSA-N 473.602 5.480 0 50 JKAA COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cc(C)ccc2C)cc1 2507712 HBRZSYSOWZZOOG-UHFFFAOYSA-N 472.570 5.069 0 50 JKAA O=C(Nc1ccc(I)cc1C(F)(F)F)c1cc(Cl)ccc1Cl 2850283 ORQRPCGPNUFDBC-UHFFFAOYSA-N 460.020 5.869 0 50 JKAA O=C(NC(=S)Nc1cccc(Cl)c1Cl)c1cccc2c(Br)cccc12 2852117 BITOCJZGIISUFA-UHFFFAOYSA-N 454.176 6.036 0 50 JKAA O=c1oc(-c2cccc(F)c2)nc2cc(Cc3ccc4nc(-c5cccc(F)c5)oc(=O)c4c3)ccc12 2908937 XZCWLAQJRMMUPG-UHFFFAOYSA-N 494.453 5.892 0 50 JKAA COc1cc2c(cc1OCc1ccccc1)[C@H](Cc1ccc(OCc3ccccc3)cc1)N(C)C2 3124388 JRVRJAICROYIRM-LJAQVGFWSA-N 465.593 6.582 0 50 JKAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(C(C)(C)C)cc1 3619554 VIFLWMXTJSJZPC-ITYLOYPMSA-N 469.585 5.497 0 50 JKAA biogenic,in-vitro COc1cc([C@@H]2C(=O)N(C3CCCCCC3)CC(=O)N2CCC2=CCCCC2)ccc1OC(C)C 8583278 VYXNBTPTDGIVDS-MUUNZHRXSA-N 482.665 5.808 0 50 JKAA COc1ccc(CNC2CCN(c3cccc(NC(=O)CCCc4ccccc4)c3)CC2)cc1OC 12055300 CPKWBABRXXFNCR-UHFFFAOYSA-N 487.644 5.424 0 50 JKAA CC(C)Cc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cc1 12297428 MBBDMGDCWNOQLZ-UHFFFAOYSA-N 451.014 5.824 0 50 JKAA CCc1cc(C(=O)OC)c(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)s1 13961176 WKCBFWRUHDCVQB-UHFFFAOYSA-N 479.505 5.769 0 50 JKAA COc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)c(Cl)c1OC 14975440 HDHJXSXRXWYFBW-UHFFFAOYSA-N 461.012 5.708 0 50 JKAA CCOc1cc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)ccc1OC 14987051 ZLNDCNIEPQDNGR-HSZRJFAPSA-N 496.677 5.097 0 50 JKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)c(OC)cc4OC)CC3)ccc21 19369753 LUSVBYOQZWTIPR-UHFFFAOYSA-N 473.617 5.158 0 50 JKAA COc1cc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)ccc1OC(F)F 20604288 ZKIFRIGDYXAUGB-UHFFFAOYSA-N 475.417 6.594 0 50 JKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 20616002 IPZAVUALWMWGMR-UHFFFAOYSA-N 467.904 5.421 0 50 JKAA O=C(/C=C/c1cc(Cl)ccc1Cl)Nc1ncc(Cc2ccc(Br)cc2)s1 25577901 NRPNZCLYKGVCBM-FPYGCLRLSA-N 468.203 6.455 0 50 JKAA CCCC1CCC(C2CCC(C(=O)Oc3ccc([C@H]4CC[C@H](CCC)CC4)cc3)CC2)CC1 252265764 OJUPRLOTNSQRBL-HZLPRIADSA-N 452.723 9.079 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](C(=O)O[C@@H]5C=C[C@@H]6[C@H]7CC[C@@H](C7)[C@H]56)[C@H]4CC[C@@H]32)C1 253612217 CHZMTBWMPMVSCS-IWNTUINCSA-N 478.673 6.251 0 50 JKAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C)cc3C)CC2=O)cc1 334163255 XYNUSRTXBZVBCJ-UPVQGACJSA-N 499.611 5.012 0 50 JKAA O=C(C[C@@H]1CCC[C@H]2CCCC[C@H]12)N1CC[C@@H]2CN(c3ncnc4c3CCCC4)C[C@@H]2CC1 1875338056 MWNGAMMGUAMVFK-KNOCVWDGSA-N 450.671 5.027 0 50 JKAA O[C@H](CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3)c1ccc2ccccc2c1 1875358568 AJOLGTALGFOBHY-OAQYLSRUSA-N 453.571 5.326 0 50 JKAA CN(C1CCCCC1)S(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 1875391275 XRMFWCCNDXAOIU-UHFFFAOYSA-N 464.513 5.345 0 50 JKAA C[C@H]1CC[C@](NC(=O)c2cc3c(Br)ccc(Cl)c3[nH]2)(C(=O)O)c2ccccc21 2325861708 YORVTBMEYPPPGC-WIUDPPPLSA-N 461.743 5.191 0 50 JKAA COc1cc(NC(=O)c2cccc3c(Cl)cccc23)ccc1NC(=O)c1cc2ccccc2o1 1066946 VUAWIGOJJZGXEO-UHFFFAOYSA-N 470.912 6.753 0 50 JKAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)C1 1111681 WEXKFGFFVXPAFP-GJZGRUSLSA-N 463.024 5.474 0 50 JKAA CO[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccccc1 1112223 AYWOKPSHUGPNCE-FQEVSTJZSA-N 498.910 5.486 0 50 JKAA CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)sc2c1CC[C@@H](C)C2 1807815 XLDRPYPDZMCSDU-GOSISDBHSA-N 485.690 6.781 0 50 JKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 1839240 FJFJWVWWIBGRTO-UHFFFAOYSA-N 461.612 6.186 0 50 JKAA COc1cccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)c1 2051074 UIJSLXVIQAEOBC-UHFFFAOYSA-N 487.559 6.934 0 50 JKAA CCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 2088417 VESPCTGNIQBIRA-RYUDHWBXSA-N 465.701 5.099 0 50 JKAA COc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCCCC4)cc1 2277350 XDJCJPHOQFBUCF-UHFFFAOYSA-N 476.623 5.700 0 50 JKAA Cc1ccccc1OCC(=O)Oc1ccc(-c2ccc(OC(=O)COc3ccccc3C)cc2)cc1 2821167 GSBTXAAHSRLLMT-UHFFFAOYSA-N 482.532 5.939 0 50 JKAA CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2843076 UHOYQTXEKMLXAH-UHFFFAOYSA-N 498.958 5.897 0 50 JKAA CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1 3471562 WNKTXHYBRVZQSC-FQEVSTJZSA-N 499.585 5.446 0 50 JKAA biogenic CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)c1 5946342 VBFYXFJZBGZBCI-UHFFFAOYSA-N 471.601 5.389 0 50 JKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 8444994 ILXNQDLKTRNVFE-VJYSTVOCSA-N 478.946 5.895 0 50 JKAA O=C(Cc1ccsc1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 11973940 XSRIAMMWZWWSSC-NRFANRHFSA-N 491.634 5.761 0 50 JKAA Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc4c(c3)OCO4)c(-c3cccs3)nc2c1 12129986 AKUKCEJTKLRQTD-QFIPXVFZSA-N 486.593 5.822 0 50 JKAA CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cccc(Cl)c1)CC2 12135349 YFCMWBXRFUPSQH-FTJBHMTQSA-N 481.061 5.364 0 50 JKAA CN(C[C@H](O)c1ccccc1)C1CCN(c2cccc(NC(=O)CCCc3ccccc3)c2)CC1 12151834 BGTPAVPOIQCZLT-LJAQVGFWSA-N 471.645 5.282 0 50 JKAA CCOc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(Cl)c(F)c1)C(=O)N3C(C)(C)C[C@H]2C 12411645 DRQDMXBXMIYYEV-OZAJXLCCSA-N 474.985 5.443 0 50 JKAA Cc1ccsc1C(=O)N(Cc1cccc(OCc2ccc3c(c2)OCO3)c1)Cc1ccccn1 14886418 MKRCCNDPHLVTPY-UHFFFAOYSA-N 472.566 5.602 0 50 JKAA O=C(c1cn2ccsc2n1)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 15006895 UIVKPINGDUCTRR-LJQANCHMSA-N 489.523 5.093 0 50 JKAA CCOc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc1 15072883 SLUQRTLDTUKPCE-DEOSSOPVSA-N 466.651 5.089 0 50 JKAA COc1cc(OC)c(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1Br 16677766 DILKKXWIKPXINY-JOCHJYFZSA-N 469.423 6.013 0 50 JKAA COCCCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)NC(=O)c1ccc(C)cc1 16790662 DUAHCMVDVYNJOC-JCMHNJIXSA-N 487.383 5.485 0 50 JKAA O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccc2c(c1)oc1ccccc12 17197010 KNRBKYVYWRMNIK-UHFFFAOYSA-N 494.985 6.074 0 50 JKAA COc1ccc(CN(C(=O)c2cccc(-c3ccc(F)cc3)c2)C2CC2)cc1OCc1ccncc1 20998549 UMQHXFWHBKMUHZ-UHFFFAOYSA-N 482.555 6.280 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C 43756689 UVZUFUGNHDDLRQ-MALPIRADSA-N 490.772 9.253 0 50 JKAA biogenic c1ccc(C2C(c3ccccc3)C(c3ccccc3)C(c3ccccc3)C2c2ccccc2)cc1 60290829 CRTLYASWNBOMPY-UHFFFAOYSA-N 450.625 8.919 0 50 JKAA C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C 96023790 GDWGKJJMMBZZDX-ITPHIMIFSA-N 456.711 6.295 0 50 JKAA CCc1ccc(N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)c(Cl)c2)cc1 239248028 XXAASYXVLIWCKO-KHTMQFLISA-N 495.406 5.213 0 50 JKAA C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 245232192 QHHUMTMWLBXVNP-YAEBDLLGSA-N 463.569 6.070 0 50 JKAA CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 257349163 MAIIZFGSYSUIIV-RKQUWTMSSA-N 456.755 8.596 0 50 JKAA CC(=O)OC1=C2[C@H](CC[C@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H]([C@@H](C)OC(C)=O)[C@@]2(C)C1 257350625 YUZHMMQYLURHEY-GMZUMGQQSA-N 460.611 5.340 0 50 JKAA Cc1ccc(Oc2ccc(-c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)cc2)cc1C 1857800499 ASXWFIDIWIXUIB-UHFFFAOYSA-N 470.381 7.173 0 50 JKAA Cc1cc(C)c(C[C@H](C(=O)NCCc2cccc(OCC(F)(F)F)c2)C(F)(F)F)c(C)c1 1875343772 UJOZYCOJOSWWRR-HXUWFJFHSA-N 461.446 5.633 0 50 JKAA CCOC(=O)CN(C(=O)[C@@H]1[C@@H]2Cc3cc(Cl)ccc3[C@H]21)[C@@H](C)c1cccc(Br)c1 1875346579 IDMXXJIDMVQNJV-AWEXJBFHSA-N 476.798 5.141 0 50 JKAA O=C(C[C@@H](c1ccccc1)c1ncc[nH]1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2325853832 CZDREIFCRYTHOP-QFIPXVFZSA-N 478.474 5.842 0 50 JKAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)c1 1053352 BHNWIQOWGVNDOB-JAIQZWGSSA-N 487.364 6.237 0 50 JKAA O=C(NCc1ccccc1)c1cccc(NC(=S)Nc2ccc(Br)cc2Cl)c1 1120048 HRYVXXPSXLJMEL-UHFFFAOYSA-N 474.811 5.841 0 50 JKAA Cc1sc(NC(=S)NC(=O)c2ccccc2Br)nc1-c1ccc(C(C)C)cc1 2765661 KSOIMKNRFIVYES-UHFFFAOYSA-N 474.449 6.131 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3n2)cc1C 2789412 ISKKWJUZJBYJIU-UHFFFAOYSA-N 454.879 7.443 0 50 JKAA Cc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)Nc1cccc(C)c1C 2882348 OKGQWXGALFLTAD-UHFFFAOYSA-N 491.382 5.567 0 50 JKAA COc1ccccc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 2980972 DAYMMASYGMZJAS-UHFFFAOYSA-N 453.976 5.752 0 50 JKAA CN(Cc1ccco1)C(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2 3050058 DTYDEZSZDYFGSZ-UHFFFAOYSA-N 472.541 6.003 0 50 JKAA COc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 9462827 GHPLSOAYGOWYSA-BJKOFHAPSA-N 487.357 5.262 0 50 JKAA Cc1ccc2nc(C)cc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)NCC3(c4ccccc4)CCCC3)c2c1 12191650 AJIVTVPMAZDAKS-MHZLTWQESA-N 495.667 5.722 0 50 JKAA O=C(Nc1ccc(F)c(F)c1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4F)CC3)ccc2o1 12327570 GSHOMFYLHZVDOD-UHFFFAOYSA-N 498.476 5.725 0 50 JKAA CCCCc1nc2ccccc2c(NC(=O)CN(C)CCc2ccc(OC)c(OC)c2)c1CCC 13550838 HTDBFMNSYUMBNW-UHFFFAOYSA-N 477.649 5.660 0 50 JKAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 13558220 FMIMFCRXYXVFTA-FUAOEXFOSA-N 454.695 7.442 0 50 JKAA biogenic,in-vivo COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(Cc1ccc(C(F)(F)F)cc1)C2 14881648 AWCUIKVALMNTEY-UHFFFAOYSA-N 473.491 5.793 0 50 JKAA Fc1cccc(COc2nc3cc4c(cc3cc2CN[C@@H](c2ccccc2)c2ccncc2)OCO4)c1 15070022 SIEHAPDCDJQQBH-LJAQVGFWSA-N 493.538 5.956 0 50 JKAA C[C@@H]1CCc2sc3ncnc(N4CCN(CCOC(c5ccccc5)c5ccccc5)CC4)c3c2C1 54290462 QDBUGDAQKRWYAB-JOCHJYFZSA-N 498.696 5.744 0 50 JKAA CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccccc2)n1 95828733 QTCSXAUJBQZZSN-UHFFFAOYSA-N 456.424 5.118 0 50 JKAA O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)N1c2ccccc2Sc2ccc(Cl)cc21 226363784 UMHQCVJXUCXOIV-XYOKQWHBSA-N 498.818 8.750 0 50 JKAA O=C1[C@H]2[C@@H](c3cc4ccccc4nc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 229989292 MQPPHYGHLMXTPS-YTFSRNRJSA-N 490.346 5.593 0 50 JKAA COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)ccc1OCc1ccccc1 245392000 WMYNNKDBHMSULI-PUMRJJBSSA-N 451.613 5.676 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(OC)c(OC)cc2OC)cc1 248375036 AHBMFRSBHFCHNO-CUNXSJBXSA-N 460.530 5.353 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@@H]5[C@H](C)[C@H](C)CC[C@@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C 257358414 UDXDFWBZZQHDRO-MWHBLUEVSA-N 468.766 8.596 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccc(Br)s3)C2=C1O 888090808 VVTHKPPIGBIIAS-JOCHJYFZSA-N 498.446 6.361 0 50 JKAA CC(C)(C)OC(=O)N1C[C@H](Cc2nc(-c3ccnc(Cl)c3)nn2[C@H]2CCSC2)c2ccccc21 1875348215 JJNYJZURZKCERF-ROUUACIJSA-N 498.052 5.753 0 50 JKAA Cc1cc(Nc2ccc(NC(=O)Cc3cc(Br)cs3)cc2)nc(N2CCCC2)n1 2357001748 ACDZBXZERLBYOW-UHFFFAOYSA-N 472.412 5.134 0 50 JKAA O=C(c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 657519 ORJCFIVGPLSMNM-UHFFFAOYSA-N 471.944 5.246 0 50 JKAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1 1112642 LGTYYFHZOKPIOX-UHFFFAOYSA-N 461.543 5.256 0 50 JKAA Cc1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1C 1131965 JWFLOBNXMYYJGL-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA Cc1ccc(C(=O)N/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)NCc2ccncc2)cc1 1182061 UEBRRTACQKFIAY-ZXVVBBHZSA-N 463.537 5.270 0 50 JKAA Cc1cc(-c2ccc(NC(=O)c3ccccc3F)c(C)c2)ccc1NC(=O)c1ccccc1F 2086651 YGNYZXZNAITSLG-UHFFFAOYSA-N 456.492 6.753 0 50 JKAA CCN(CC)C(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2 2226150 DBBPBDVAQGOGEJ-UHFFFAOYSA-N 487.669 5.287 0 50 JKAA biogenic Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccccc4I)c3)nc2c1 2831724 KMDAJIBDPXCQNK-UHFFFAOYSA-N 468.294 5.969 0 50 JKAA COc1ccc(Cl)cc1NC(=S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 9846584 LPLOHNGZHYZEQG-UHFFFAOYSA-N 467.034 5.694 0 50 JKAA CC[C@H](NC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1)c1cccs1 11913322 QXFYSABUBRUBAT-SANMLTNESA-N 479.665 5.498 0 50 JKAA COc1cc(OC)c(CNc2nc(C)c(-c3ccn(Cc4cccc(F)c4)n3)s2)c(OC)c1 12190190 FNXQVISEVTYRQZ-UHFFFAOYSA-N 468.554 5.140 0 50 JKAA COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)c1ccc(C)s1 14996026 VEVSKDMYBHVTGK-UHFFFAOYSA-N 488.609 5.988 0 50 JKAA CCn1c(=O)n(CC)c2cc(NC(=O)c3ccc(Cl)cc3Cl)c(Br)cc21 16447773 SEZAFJNWPZWRBH-UHFFFAOYSA-N 457.155 5.164 0 50 JKAA Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)c2ccc(Br)o2)C(Cl)(Cl)Cl)c1 19912406 ZEKKWGQVINSOCR-AWEZNQCLSA-N 499.645 5.072 0 50 JKAA COC(=O)c1c(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1 20395053 XASCAWRZQVFJSP-RBUKOAKNSA-N 455.576 5.513 0 50 JKAA COc1cc(Cl)c(CN2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc1OC 20773928 WVGDRLSCUGCVCM-SFHVURJKSA-N 455.961 5.641 0 50 JKAA CCCc1ccc(C(=O)N2c3cccc([C@@]4(C)CC(C)(C)Nc5ccccc54)c3C(C)=CC2(C)C)cc1 22590422 VVXMXWSHTDRYDZ-UMSFTDKQSA-N 492.707 8.382 0 50 JKAA CC(C)OC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138476758 DVEXRUJJXLNOLZ-GNTOHDJUSA-N 496.412 5.973 0 50 JKAA O=C(C1[C@@H]2CCCC[C@@H]12)N(CCN(Cc1ccccc1)C(=O)C1[C@@H]2CCCC[C@@H]12)Cc1ccccc1 229891968 FPJXCYROJGCBAX-BIYDSLDMSA-N 484.684 5.916 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2c(F)cccc2Cl)cc1 248248356 NNRCVRQUVYMTPV-REWPJTCUSA-N 487.756 6.493 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@H]1[C@H]1C(=O)N(c2cccc(O)c2)C(=O)[C@H]13 252694388 JZCAMJGYCFMTGT-RYQCGZSFSA-N 491.628 5.407 0 50 JKAA biogenic COc1cccc(C2=NN(C(=O)c3ccco3)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)c1OC 328597690 IRPXLXDJZGYXOB-IBGZPJMESA-N 491.931 5.499 0 50 JKAA C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1772492130 ZSDQQAARIIJNOV-NICZFHQKSA-N 494.763 9.084 0 50 JKAA CCOC(=O)Nc1sc(-c2ccc(-c3ccc(C(=O)OCC)cc3)o2)nc1-c1ccccc1 1857800569 GCPXKKRXEUITIX-UHFFFAOYSA-N 462.527 6.482 0 50 JKAA COc1cccc([C@H](CNC(=O)c2ccc(Nc3cccnc3)cc2)c2c[nH]c3ccccc23)c1OC 1875325485 YYSPVAZBXHNURL-SANMLTNESA-N 492.579 5.886 0 50 JKAA CCCN(C(=O)c1cccc(COc2ccccc2C(N)=O)c1)[C@@H](C)c1ccccc1Br 1875362572 KRGXMYYRRCCVAA-SFHVURJKSA-N 495.417 5.740 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1Cl 881954 YSZDXJSTNDNUSV-UHFFFAOYSA-N 453.951 5.036 0 50 JKAA CCOC(=O)COc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 1011858 VCIFROBPQCVDGY-YVLHZVERSA-N 452.315 5.176 0 50 JKAA O=C(CCCC(=O)Nc1nc2ccc(Cl)cc2s1)Nc1nc2ccc(Cl)cc2s1 1114548 SLTLRTHWUHWMDJ-UHFFFAOYSA-N 465.387 5.960 0 50 JKAA CC1(C)Cc2nc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c2CO1 1122151 ASYDEBDQZAOYTC-UHFFFAOYSA-N 473.520 5.745 0 50 JKAA O=C(Nc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)[C@H]1COc2ccccc2O1 1163066 VTOFCDWDGAKMGB-MUUNZHRXSA-N 478.548 5.308 0 50 JKAA COc1cc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)cc(OC)c1OC 1165882 LVDXEOPYBNIGCG-UHFFFAOYSA-N 460.530 6.205 0 50 JKAA COc1cc(NC(=O)COc2cc(C)ccc2C(C)C)ccc1NC(=O)c1cc2ccccc2o1 1179028 KJQJBHWFMNBWDR-UHFFFAOYSA-N 472.541 6.143 0 50 JKAA COc1cc(C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OCc2ccccc2)ccc1O 1189732 PVMSCNTYPXJGEX-UHFFFAOYSA-N 499.563 5.122 0 50 JKAA C[C@H](OC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)C(=O)c1ccccc1 2079463 PROAMYMQGMPQJP-INIZCTEOSA-N 460.327 6.093 0 50 JKAA CCCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)cc1Cl)N(C(C)=O)c1ccccc1-2 2087239 KGRXBWBRGCDOKS-QFIPXVFZSA-N 486.981 5.155 0 50 JKAA CC[C@@H](C)c1ccc([C@@H](CC)NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 2108751 SFFKTKUOQXBBQE-UZUQRXQVSA-N 492.570 6.737 0 50 JKAA O=c1c2c(nc(SCc3ccccc3Cl)n1-c1ccccc1)-c1ccccc1CC21CCCCC1 2265107 VHLLVGPSJDQXLQ-UHFFFAOYSA-N 499.079 7.603 0 50 JKAA biogenic O=C(Nc1ccccc1C(F)(F)F)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 2375447 WRDQJHVWEQTJEZ-LSDHHAIUSA-N 488.819 6.468 0 50 JKAA CC(C)c1ccc(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)cc1 2841216 YZVOTDFYDDVYPL-UHFFFAOYSA-N 480.417 6.242 0 50 JKAA O=C(Nc1ccccc1I)c1ccc(-c2cc3ccccc3oc2=O)cc1 2861049 TWAGQWLWAMVTEJ-UHFFFAOYSA-N 467.262 5.317 0 50 JKAA CCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 2902629 ZDHCILPHHUDEBJ-UHFFFAOYSA-N 455.374 5.379 0 50 JKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(I)c1 2979664 PMBRIFNFBVXNRT-UHFFFAOYSA-N 499.333 5.226 0 50 JKAA CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C1=O 6491895 ZYZIHDPDMCPRIU-RQZCQDPDSA-N 484.332 5.311 0 50 JKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)c1 9009950 NPVHACJVCWBSAG-UHFFFAOYSA-N 460.559 5.504 0 50 JKAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1 9662963 WTRWOUZCKPAITB-QFIPXVFZSA-N 485.628 5.488 0 50 JKAA Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc4c(c3)OCO4)c(-c3cccs3)nc2c1 12129993 AKUKCEJTKLRQTD-JOCHJYFZSA-N 486.593 5.822 0 50 JKAA O=C(c1ccsc1)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 12150427 XVQHLTQWCXFKDQ-MHZLTWQESA-N 455.579 5.648 0 50 JKAA O=C(/C=C/c1ccccc1Cl)N(Cc1ccc(OCc2cccnc2)cc1)C[C@H]1CCCO1 12247154 YBRXGFQFUKLJRS-IGQYLQMFSA-N 462.977 5.535 0 50 JKAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3c(F)cccc3Cl)cnc2n1CC(C)C 14539499 LJDCNCXCXCSLGY-UHFFFAOYSA-N 498.942 5.729 0 50 JKAA O=C(Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Br)cc(Cc2ccccc2)c1O 19800214 TXFZUJBTCNXMJL-UHFFFAOYSA-N 485.592 6.958 0 50 JKAA C[C@@H]1CCc2c(sc3[nH]c(=S)n(NC(=O)CSCc4ccc(F)cc4Cl)c(=O)c23)C1 20568546 GXIAFNLGJOQBFX-SNVBAGLBSA-N 484.043 5.041 0 50 JKAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)c12 20603797 UHVYWGSLYGZHNA-UHFFFAOYSA-N 460.308 6.562 0 50 JKAA CCc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)/C=C/c4ccccc4)c3)n2C)cc1 22241918 PDHWVSQAGHJKFZ-SAPNQHFASA-N 497.624 5.427 0 50 JKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3cccc4ccccc34)cc12 25580689 VQRZBDAZVVMBHQ-UHFFFAOYSA-N 470.528 6.715 0 50 JKAA O=C(c1ccccc1)[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 33700505 GVQLYIVPLCTOBA-NZQKXSOJSA-N 467.750 5.855 0 50 JKAA CCC(CC)C(=O)N1CCC(Oc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2)CC1 55253355 QSELUYLMYVEYRE-UHFFFAOYSA-N 484.084 5.468 0 50 JKAA c1ccc(CCCC2(P(C3CCCCC3)C3CCCCC3)c3ccccc3-c3ccccc32)cc1 71769598 GXSYWEODAPRRHM-UHFFFAOYSA-N 480.676 10.081 0 50 JKAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N3CCCC[C@@H]3c3nccn3C)c2n1Cc1ccccc1 97259298 NGONJOWRJWSVDO-RUZDIDTESA-N 498.631 5.088 0 50 JKAA O=C(COc1ccc(-c2nnco2)cc1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229517963 PXTUPXIDLSXONF-GPHPDZPGSA-N 470.485 5.125 0 50 JKAA Cn1c(-c2ccncc2)nc2cc(C(=O)N[C@@H](c3ccco3)C(F)(F)F)cc(NC(=O)C3CCC3)c21 299778812 HPUJOFUWCJOQFD-NRFANRHFSA-N 497.477 5.000 0 50 JKAA Cc1ccccc1-c1cc(C(=O)Nc2nc(-c3cccc(Cl)c3)ns2)c2cnn(C(C)C)c2n1 1776005000 WSHUTMLMRYAXNU-UHFFFAOYSA-N 489.004 6.412 0 50 JKAA C[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 2325850463 ZSLQLSNOBRKQQF-MHECFPHRSA-N 496.533 5.600 0 50 JKAA O=C(Nc1ccccc1)Nc1cccc(CNC(=O)[C@H]2CCn3c(cnc3C3CCCCC3)C2)c1 2325878611 WEUURJOAKXMOPK-QFIPXVFZSA-N 471.605 5.454 0 50 JKAA CCc1c(C)sc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c1C(N)=O 657328 SAWVQWDWJVSFFP-UHFFFAOYSA-N 475.570 5.203 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccccc2OCC)c1C 1027232 RXXGAOZZZQTFAP-UHFFFAOYSA-N 470.522 5.276 0 50 JKAA Cc1ccc(C(=O)c2cc3c(cc2NC(=O)c2ccccc2Br)OCCO3)cc1 1079051 SWYLLWUJQJYJSC-UHFFFAOYSA-N 452.304 5.012 0 50 JKAA CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(F)cc3)o1)N(C(C)=O)c1ccccc1-2 1119848 MTIWLKJJADBBJP-QHCPKHFHSA-N 462.506 5.494 0 50 JKAA Cc1cccc(C)c1N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)S(C)(=O)=O 1147434 PITZGIDAGNDKPQ-UHFFFAOYSA-N 454.617 5.000 0 50 JKAA Cc1ccc(C(=O)[C@H](C)OC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 1173333 DXFRGQOGHYRZBR-VIFPVBQESA-N 489.138 5.019 0 50 JKAA CCOC(=O)c1sc(NC(=O)COc2cc(C)ccc2C(C)(C)C)c(C(=O)OCC)c1C 1808236 TXALZMCDBUTRBY-UHFFFAOYSA-N 461.580 5.033 0 50 JKAA COc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(Br)cc2)cc1 2093400 CWOFCVZSRYQUQB-UHFFFAOYSA-N 466.404 5.922 0 50 JKAA Cn1nc(-c2ccc(N3CCCCC3)c(NC(=O)c3ccccc3Cl)c2)c2ccccc2c1=O 2215167 YKGLQSRIHYHWHE-UHFFFAOYSA-N 472.976 5.497 0 50 JKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccccc2Br)cc1Cl 2245073 YWVIUEVROYOKOL-UHFFFAOYSA-N 484.733 6.341 0 50 JKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Br)ccc3o2)cc1 2303851 UXVSJRCPSYOIDK-UHFFFAOYSA-N 466.360 5.693 0 50 JKAA COc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1CSc1nc2ccccc2s1 2752152 HGUQCINILXPLOB-ZHZULCJRSA-N 489.647 5.859 0 50 JKAA COc1ccccc1OCc1ccc(C(=O)Nc2ncn(Cc3ccc(Cl)cc3Cl)n2)o1 2796257 KVHZIFJOHCZXFG-UHFFFAOYSA-N 473.316 5.066 0 50 JKAA CCOc1ccc(NC(=O)Cn2c(-c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 2849155 KQNLWBVIAYJHPN-UHFFFAOYSA-N 459.571 5.041 0 50 JKAA CC[C@@H](C(=O)c1ccc(Cl)cc1)[C@@H](c1ccc(Br)cc1)C(C(=O)OC)C(=O)OC 2856977 HFMIUFQFTMXNIF-QZTJIDSGSA-N 481.770 5.057 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2ccc(OC)cc2)c1C 2925926 PAFWRTQJTZMZJT-UHFFFAOYSA-N 472.950 5.400 0 50 JKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@H](c1cc(OC)ccc1OC)C2 9559834 SQNUIUNBZFOMES-GOSISDBHSA-N 453.579 5.634 0 50 JKAA O=C1NCCN1c1cccc(C(=O)N(Cc2cccc(OC3Cc4ccccc4C3)c2)C2CCCC2)c1 11812991 JXZSVLIQCUSSBD-UHFFFAOYSA-N 495.623 5.347 0 50 JKAA COc1cc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)ccc1F 12050762 PNHUZFOMUGWULX-DEOSSOPVSA-N 484.612 5.630 0 50 JKAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2Cl)CC1 12381873 BXHVXFOMUOVVQE-UHFFFAOYSA-N 466.434 5.029 0 50 JKAA Cc1cc(C)c2c(NC(=O)c3ccccc3Cl)c(C(=O)Nc3cc(Cl)ccc3C)sc2n1 12462390 RDGNCMNSBRRQKQ-UHFFFAOYSA-N 484.408 7.033 0 50 JKAA CCn1nc(C(=O)N2CCCC2)c2c1CCN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 14533412 LGXGOCRLYZQTMK-UHFFFAOYSA-N 464.997 5.143 0 50 JKAA Clc1ccc2[nH]c(CCNCc3cc4cc5c(cc4nc3-c3ccsc3)OCO5)nc2c1 15067625 HIGYABNVXWCZGH-UHFFFAOYSA-N 462.962 5.554 0 50 JKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc3c(c1)OCCO3)CC2 16677756 RUSCTWSNCDHZCJ-SANMLTNESA-N 451.950 5.276 0 50 JKAA CCCC[C@H](CC)CN(C[C@@H](CC)CCCC)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 19862750 OEWHFECVCCEXME-VXKWHMMOSA-N 468.704 6.077 0 50 JKAA CC(C)n1c(SCC(=O)N(c2ccccc2)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 19892220 CHVRKUWMUAFKIJ-UHFFFAOYSA-N 489.666 6.375 0 50 JKAA CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccc(Cl)cc34)c2C(N)=O)C1 20562568 WSEJKECZCPBOCZ-OAHLLOKOSA-N 490.028 6.483 0 50 JKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)(F)F)cc(-c4ccc5c(c4)OCCO5)nc32)cc1 20615457 JKZVXRKPTYDMCU-UHFFFAOYSA-N 467.447 5.764 0 50 JKAA CCNC(=S)NN=Cc1cc(Br)ccc1OCCOc1ccc([C@@H](C)CC)cc1 22130561 UYYHHVSNLGYRSD-INIZCTEOSA-N 478.456 5.238 0 50 JKAA O=C(Nc1ccc(N2CCC(N3CCCN(Cc4ccc(F)cc4)CC3)CC2)cc1)C1CCCC1 22912017 BVKZSRUWCSAYAM-UHFFFAOYSA-N 478.656 5.131 0 50 JKAA O=C1[C@@H](Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc2N1Cc1ccccc1 100543019 QAPVYNBLHNEAKC-VWLOTQADSA-N 457.533 5.259 0 50 JKAA COc1ccc(OC)c([C@H]2N[C@@H](c3cc(OC)ccc3OC)[C@H](C)[C@](O)(c3ccc(F)cc3)[C@@H]2C)c1 239425866 VJYRHMWHMJCQEM-VZMDVMMWSA-N 495.591 5.406 0 50 JKAA O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1Br 247747739 QWPBWDPNRXQNSM-NVXDSCFRSA-N 458.355 5.692 0 50 JKAA FC(F)(F)Oc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)n2)cc1 263616380 IJGNXEWCQSCGBX-GOSISDBHSA-N 462.815 5.424 0 50 JKAA CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(COc2ccc(Cl)cc2Cl)on1 1875330272 VUOAVTLXZSRAHS-UHFFFAOYSA-N 459.251 5.851 0 50 JKAA Cc1csc(Nc2ccc(C(=O)Nc3ccc(Oc4ccnc5ccccc45)cc3)cc2)n1 1875334936 LDJBWIXWFLZROT-UHFFFAOYSA-N 452.539 6.788 0 50 JKAA CC(C)(C)N1C(=O)C[C@@H](C(=O)O[C@H]2CCc3cc(Cl)ccc32)[C@H]1c1ccc(Cl)c(F)c1 1875342700 DIAJRHIHKSFPIO-PIPMEXSNSA-N 464.364 6.051 0 50 JKAA CCN(C(=O)c1csc(COc2ccc(F)cc2)n1)[C@H](c1ccc(C)cc1)c1cccnc1 2325827013 RWPJUUULSQKFEJ-RUZDIDTESA-N 461.562 5.816 0 50 JKAA CCOC(=O)c1ccc(NC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 628312 AOSOOYKUBJSUFV-IBGZPJMESA-N 457.357 5.751 0 50 JKAA COc1cc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c(C(C)=O)cc1OC 901535 GNSSYNBTVSIHBC-UHFFFAOYSA-N 497.520 5.175 0 50 JKAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4F)cc3)C2=O)c1 981414 LLEJOHVPLLQPPD-UCQKPKSFSA-N 476.529 5.388 0 50 JKAA COc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc5ccccc45)cc3)nc2c1 1065445 IOZSAXJXXBUXOA-UHFFFAOYSA-N 453.523 5.783 0 50 JKAA Clc1ccc(-n2c(SCc3ccc(Br)cc3)nnc2-c2ccncc2)cc1 1784581 PABNNARKXZUPNK-UHFFFAOYSA-N 457.784 6.038 0 50 JKAA COC(=O)c1c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)sc2c1CC[C@@H](C(C)(C)C)C2 2085508 WIWIEQFDRBKUKA-MRXNPFEDSA-N 488.609 6.746 0 50 JKAA CCSc1nnc2c(n1)O[C@@H](/C=C/c1ccc(OC)cc1)Nc1ccc(Br)cc1-2 2087026 MTGYZLFROCBOTQ-QKIXSCASSA-N 471.380 5.266 0 50 JKAA CCOc1cc(C(=O)Nc2cc(C)c(I)cc2C)cc(OCC)c1OCC 2856821 VUXRYZXVIJLTOS-UHFFFAOYSA-N 483.346 5.356 0 50 JKAA COc1ccccc1-c1noc(CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)n1 8614889 OQLTYMNUFFYZJY-UHFFFAOYSA-N 469.570 5.902 0 50 JKAA COc1ccc(CCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1OC 8683711 BFFBUVJTRFJVGD-UHFFFAOYSA-N 472.629 5.131 0 50 JKAA CC(C)CCNC[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 8754258 NMSFERQVNZXNBW-MRXNPFEDSA-N 468.233 5.316 0 50 JKAA CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 8782431 PXEZTIWVRVSYOK-UHFFFAOYSA-N 487.291 5.828 0 50 JKAA in-vitro CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(-n3ccnc3)cc2)CC1 12151343 BKKLSSRVIBUEIW-MHZLTWQESA-N 498.652 5.170 0 50 JKAA COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)cc1 12219037 VFUBFMUHYRTQME-QHCPKHFHSA-N 464.635 5.210 0 50 JKAA Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1 16292573 OSPWLGADZXQAPZ-UHFFFAOYSA-N 467.349 5.275 0 50 JKAA Cc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(Br)c2)cc1 16361382 JMEBGYPEDIDFDI-QFIPXVFZSA-N 478.317 5.748 0 50 JKAA O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 18085923 IKVVNVZYSFCTFY-XSHKJCDBSA-N 469.540 6.829 0 50 JKAA O=C(CCCSC1=N[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N1)Nc1ccc(Cl)c(Cl)c1 18209822 KUGQPXBNFJCFFL-GOEBONIOSA-N 480.339 6.060 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccc(Cl)c2)cc1OC 19912490 QTGLSCGENWGMJH-HYBUGGRVSA-N 499.792 6.362 0 50 JKAA COc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)cc1OC 20604351 GRRJWUCYJCMTHP-UHFFFAOYSA-N 471.485 5.074 0 50 JKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2ccn(Cc3ccc(Br)cc3)n2)c1 20617571 CHRBJYKQSOUMOM-UHFFFAOYSA-N 481.350 5.130 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCC[C@H]4c4ccccc4F)c3n2)cc1 21150762 CYMXCKWFOATXFN-NRFANRHFSA-N 450.464 5.759 0 50 JKAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1cc(Br)cs1 22077937 LJDGPTDRNHYRGD-HXUWFJFHSA-N 454.397 5.016 0 50 JKAA C/C(=C\CC/C(C)=C/CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O)CO 28094513 DRLJOZRXEKMJSC-LLCOEGNBSA-N 458.727 7.331 0 50 JKAA C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)CO 40860435 SDAWCNCFVWQZDP-GOUGDUPLSA-N 454.695 6.839 0 50 JKAA in-vitro CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 45789090 MDZKJHQSJHYOHJ-NHIMBASXSA-N 472.710 6.204 0 50 JKAA in-vitro O=C(N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95642256 QPJWCBIGYAOSPW-QFIPXVFZSA-N 471.431 5.120 0 50 JKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@H]5CC[C@]43C)[C@@H]2C1 110786850 BZXULBWGROURAF-FMVZXYMDSA-N 456.711 7.234 0 50 JKAA biogenic CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 143598215 VQZSFLRIFPUOGK-QZNHQXDQSA-N 467.352 5.607 0 50 JKAA Cc1cc(O)cc2c1[C@H](c1ccccc1)[C@@H]1CCC[C@@H]3[C@H](c4ccccc4)NC(=S)N[C@]13O2 253479115 OSMMFDTVBGGXAE-COCYKNGTSA-N 456.611 5.557 0 50 JKAA CCCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257359145 YRLNNPIPHGFZON-ZVQVGMEVSA-N 485.797 8.923 0 50 JKAA CC(C)CCNC(=O)CC[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]3CC[C@]12C 334162284 RUCQZNHCAMTJQP-DHDFETKCSA-N 461.731 5.556 0 50 JKAA COc1ccc([C@@H]2[C@H](c3nc(C4CCCC4)no3)CCC(=O)N2c2ccc(C)cc2)cc1OC 904356349 IOWVGXWYYXCQOC-PXDATVDWSA-N 461.562 5.705 0 50 JKAA COc1ccc(C(=O)Nc2sc(NC(=O)COc3ccccc3Cl)nc2-c2ccccc2)cc1 1857799995 UKTATVGXLVGACF-UHFFFAOYSA-N 493.972 5.742 0 50 JKAA CC(C)c1nc(C(C)(C)C)cc(=N[C@H]2CN(C(=O)C34CCC(CC3)C4(C)C)CC(C)(C)C2)[nH]1 1875336321 CLWCZTVZTSTEDV-VDIKJOOYSA-N 454.703 5.575 0 50 JKAA CC(C)c1cc(C2CCCC2)nc(=NC[C@@]2(C)CCCN(C(=O)[C@]3(C)C[C@H]4CC[C@H]3C4)C2)[nH]1 1875338455 YNFXRNSOXRFGOQ-LBYMPWFASA-N 452.687 5.546 0 50 JKAA Cc1cccc(Oc2ccc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)cc2)c1C 635004 GCSVLEUJESKFKL-AGTZKDDFSA-N 471.556 6.492 0 50 JKAA COc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)c(OC)cc1Cl 674612 HIXXYANSZXKFJT-IFXJQAMLSA-N 480.874 5.466 0 50 JKAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)c1 676201 HGFQELXXGGKKSF-ZWKOTPCHSA-N 450.848 5.458 0 50 JKAA COc1cc(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@H]3C(F)(F)F)c(OC)cc1Cl 714852 MKOUZVJQYWVRHE-GUYCJALGSA-N 470.835 5.059 0 50 JKAA COc1ccccc1NC(=O)NC[C@]1(C)C[C@H](NC(=O)Nc2ccccc2OC)CC(C)(C)C1 758088 PBCUGGDRLQROQN-WXTAPIANSA-N 468.598 5.232 0 50 JKAA CCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2ccc(OC)cc2)c1C 861296 UALXZSDWARSIGL-UHFFFAOYSA-N 466.559 5.065 0 50 JKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 943929 AKLMVYMQYJIQKT-HXUWFJFHSA-N 472.850 5.205 0 50 JKAA C[C@H](Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1 1113081 WKQJYCWYAFRKBF-LBPRGKRZSA-N 460.342 6.497 0 50 JKAA CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@H](C)Oc1ccccc1 1127531 MSQSVZMHNPEMOL-ZDUSSCGKSA-N 451.379 5.476 0 50 JKAA CC(C)c1ccc(OCC(=O)Nc2ccccc2NC(=O)COc2ccc(C(C)C)cc2)cc1 1165133 INBZMXOEEVYQBD-UHFFFAOYSA-N 460.574 5.968 0 50 JKAA O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1)NC1CCCCC1 1801997 RRJMJHRAOXQOIN-UHFFFAOYSA-N 494.469 6.396 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2ccccc2)sc(C)c1-c1ccc(OCC)cc1 2107946 HWDHHYAOHLKTTD-UHFFFAOYSA-N 455.601 6.030 0 50 JKAA CCOc1ccc(-n2c(SCc3cccc(Cl)c3)nc3sc4c(c3c2=O)CCCC4)cc1 2258725 QXKGXYWGHYIMHC-UHFFFAOYSA-N 483.058 6.670 0 50 JKAA COC(=O)c1sc2cc(NC(=O)c3cccc(COc4ccc5c(c4)CCC5)c3)ccc2c1Cl 2800175 DDZUYHGRYGWOTA-UHFFFAOYSA-N 491.996 6.661 0 50 JKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1C 2946769 LTMJVMMDDOBTNQ-UHFFFAOYSA-N 475.759 7.089 0 50 JKAA Cc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(Cl)cc2Cl)C(Cl)(Cl)Cl)c1 3137257 PMHHMJWJUVSETJ-OAHLLOKOSA-N 485.651 5.715 0 50 JKAA CC(C)(C)CC(=O)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F 3816089 FLDBYCWLLZBWSE-UHFFFAOYSA-N 457.549 6.456 0 50 JKAA CCN(CC)c1ccc2c(c1)Oc1ccc(Nc3ccccc3Cl)cc1[C@]21OC(=O)c2ccccc21 3879156 LRQZDCOOTPXRKM-SSEXGKCCSA-N 496.994 7.498 0 50 JKAA CCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)cc1OC 3959161 RZXNHNYMJRDLBQ-BJRSVTDJSA-N 485.646 6.279 0 50 JKAA Nc1c(-c2nc(-c3ccc(Cl)cc3)cs2)c2ccccn2c1C(=O)c1ccc2c(c1)OCO2 8611692 JRRIFPRZBKHWGU-UHFFFAOYSA-N 473.941 5.925 0 50 JKAA O=C(CSCc1ccc(Cl)cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 8829787 MMOZJYLRFLUAHM-UHFFFAOYSA-N 454.935 5.162 0 50 JKAA COc1cc2c(cc1NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)oc1ccccc12 9428648 FCVIOHXQAUGRGV-UHFFFAOYSA-N 450.869 7.076 0 50 JKAA CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)CC1 12381894 QTLRMQKLMHCYKR-UHFFFAOYSA-N 495.579 5.017 0 50 JKAA COc1cccc(-n2c(CN(C)Cc3cccs3)nnc2SCc2cccc(Cl)c2)c1 12456885 RMSZYKIBAZWJLM-UHFFFAOYSA-N 471.051 5.915 0 50 JKAA COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(C(=O)/C=C/c3cccs3)C2)n1 14991982 AKQNKIALFNNSDJ-CTDFXDFQSA-N 495.670 5.372 0 50 JKAA COc1cccc(CN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1 14993082 VMLVAWQCGZIVBO-UHFFFAOYSA-N 466.010 5.249 0 50 JKAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 15225866 PDFPIPPFNDGBIV-UHFFFAOYSA-N 493.456 5.274 0 50 JKAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1OC 16361356 CPRMWJBVVRLEED-SFHVURJKSA-N 483.874 5.033 0 50 JKAA O=C1C[C@@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 100155062 XIQDXIYSYGZSOQ-GOSISDBHSA-N 460.386 5.115 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 239331194 KGZJODOEMITZMW-JDXGNMNLSA-N 496.994 7.170 0 50 JKAA CC(=O)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC[C@@H]2C1 253609349 OUVBVUVUDJWLQL-XDJFDQHKSA-N 472.754 7.999 0 50 JKAA C[C@H](NC(=O)Cc1sc(-c2cccs2)nc1-c1ccccc1)c1ccc2c(c1)CC(=O)N2C 1875329597 FDYYIRBBYIDRKJ-INIZCTEOSA-N 473.623 5.477 0 50 JKAA CN(C(=O)[C@@H]1C(F)(F)C12CCC2)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 1875343408 HREMYOXZTIBYLZ-JHVJFLLYSA-N 450.356 6.854 0 50 JKAA O=C(NCc1ccc(-c2ccc3ccccc3c2)cc1)N[C@H]1Cc2n[nH]cc2[C@H](C(F)(F)F)C1 1875353185 XGBLJSVDTBAAMY-FYYLOGMGSA-N 464.491 5.690 0 50 JKAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2cccc(Cl)c2Cl)o1 636687 OCGMRTFFXWGPHI-UHFFFAOYSA-N 464.345 5.614 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2ccccc2C)c1C 647574 JVWOWSCVJIUAJU-UHFFFAOYSA-N 456.951 5.700 0 50 JKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccccc4C(F)(F)F)cc3n2)cc1 825533 QDXWJWCRBPSBDY-UHFFFAOYSA-N 480.368 5.695 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nnc2-c2cccnc2)cc1 1244855 OYWQDJIWXWGNQG-UHFFFAOYSA-N 473.602 5.582 0 50 JKAA COc1cc(NC(=S)NC(=O)c2ccccc2Cl)ccc1-c1cc2ccccc2oc1=O 2210116 GQBAEFVTBMGSAL-UHFFFAOYSA-N 464.930 5.249 0 50 JKAA COc1ccc(CSc2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)s2)cc1 2390708 YTXKVIBQQBUMLX-UHFFFAOYSA-N 495.651 6.362 0 50 JKAA COc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(OC)cc2)CCCC4)cc1 2506944 FSFGHZHVXNDJQG-UHFFFAOYSA-N 492.622 5.318 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2-c2ccccc2)cc1 2584222 CQPJRHGKNDFFHC-UHFFFAOYSA-N 457.603 5.535 0 50 JKAA CSc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(Br)c2)cc1 2871851 OEGXGPCCHVSWRR-NRFANRHFSA-N 478.367 6.027 0 50 JKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc(I)cc2Cl)o1 2970070 YGBSBOCNCLXDOV-UHFFFAOYSA-N 472.109 6.419 0 50 JKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3)sc2c1 2998539 GPBRTNUYRSSWGB-UHFFFAOYSA-N 472.422 6.705 0 50 JKAA S=C(Nc1ccccc1)Nc1ccc(Cc2ccc(NC(=S)Nc3ccccc3)cc2)cc1 3877467 FAYXNLKKXISAKI-UHFFFAOYSA-N 468.651 6.895 0 50 JKAA CCOC(=O)/C=C/COc1cc2c(C(=O)OCC)c(-c3ccccc3)oc2cc1Br 4531339 LJPWXOTYHDPRIU-DHZHZOJOSA-N 473.319 5.537 0 50 JKAA CCOc1ccccc1NC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc2c1CCC2 8589781 MHAHIKUYWJPDPT-UHFFFAOYSA-N 450.560 5.078 0 50 JKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Cl)cc23)cc1 8721554 UVQGGTBAXDVRLV-MRXNPFEDSA-N 464.348 6.945 0 50 JKAA O=C([C@@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)N1c2ccccc2CCc2ccccc21 8739611 MZUINXNGBDABOZ-CERRFVOPSA-N 478.592 5.236 0 50 JKAA CSCCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cc(Cl)ccc2F)CC1 12155774 NVEWZEIBFCZOCN-QHCPKHFHSA-N 495.035 5.293 0 50 JKAA Clc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)c(Cl)c1 12194433 NEGHQZVMDRIYIP-PXNSSMCTSA-N 464.146 6.591 0 50 JKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc3ccccc23)n2c(nc3ccccc32)N1 12447079 HQQGLFFPKDEFIA-NDEPHWFRSA-N 458.565 6.734 0 50 JKAA Cc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(Br)c2)cc1 16361384 JMEBGYPEDIDFDI-JOCHJYFZSA-N 478.317 5.748 0 50 JKAA CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=S)Nc3ccccc3)C2=O)cc1 16677508 ABZLCMMOYZDYTM-RUZDIDTESA-N 487.625 5.049 0 50 JKAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCCCOc1ccc(CC)cc1 23128381 GEUBNQGWKOJAKO-ZHZULCJRSA-N 460.983 5.288 0 50 JKAA Cc1cc([C@@H](C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)ccc1Cl 103273369 KYHUARFFBDLROH-MOPGFXCFSA-N 464.993 6.308 0 50 JKAA in-vitro Cc1ccc(N2C(=O)[C@H]3[C@@H](c4c(F)cccc4Cl)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 230050464 PINIHTSUYLLQKH-YTFSRNRJSA-N 450.897 5.147 0 50 JKAA COC(=O)[C@H]1c2cc(O)cc(C/C=C(\C)CCC=C(C)C)c2O[C@@]2(C)C=C[C@H](C(C)C)C[C@@H]12 1772820150 MQIWJNPHYIQWGN-GLBRGBMRSA-N 452.635 6.883 0 50 JKAA Cc1cc(=O)oc2cc(OCC=C3Oc4c(Cl)cc(Cl)cc4[C@@H]3N3CCCCC3)ccc12 2049286333 QCWOXBCCTOTUSS-DEOSSOPVSA-N 472.368 6.291 0 50 JKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2oc3cc(C)ccc3c2C)cc1C 2050025105 TZJXDTHAAJUDKZ-UHFFFAOYSA-N 493.607 6.930 0 50 JKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnc(-c2ccccc2)nc1 2325825620 XDVKRIWATBBZDL-XMMPIXPASA-N 476.363 5.905 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)cc1 694472 MEADHHHWCSVYAY-UHFFFAOYSA-N 455.533 5.402 0 50 JKAA CC(C)c1cc(C(N)=O)c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)s1 1002732 ZZIBIJOWXJPCJA-UHFFFAOYSA-N 459.527 5.167 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nnc2-c2ccco2)cc1 1057986 ZEXKTKOZBUOWBL-UHFFFAOYSA-N 492.910 6.239 0 50 JKAA CCOC(=O)c1sc2c(c1NC(=O)CSc1ncnc3sc(C)c(C)c13)CC[C@H](C)C2 1778600 JDFBTAWXHGYXIY-NSHDSACASA-N 475.661 5.402 0 50 JKAA COc1ccc(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2-c2ccccc2)cc1 1895422 CNHUCQBZWBZBFW-UHFFFAOYSA-N 484.602 6.098 0 50 JKAA O=c1c2c(nc(SCCc3ccccc3)n1C1CCCCC1)-c1ccccc1CC21CCCCC1 2060672 RXDKDPNVISZODL-UHFFFAOYSA-N 484.709 7.508 0 50 JKAA CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2ccc(OCc3ccccc3)cc2)CCO1 2393594 VUBPKHDNRXYMMK-XXBNENTESA-N 479.602 5.073 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(CSc3ccc(C)cc3)n2-c2ccccc2)cc1 2507686 FLOWLHNONVSXRK-UHFFFAOYSA-N 460.628 5.907 0 50 JKAA CCOCCCn1c(S)nnc1-c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 2792641 MAGCRXWZTWILQY-GOEBONIOSA-N 486.951 5.171 0 50 JKAA COC(=O)c1c(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCC2 2801913 VKENLJUUCSDWQV-UHFFFAOYSA-N 487.606 5.365 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N[C@@H](C)c1cc(OC)ccc1OC 2853372 STUWSDSGEKUCHD-AWEZNQCLSA-N 456.589 5.267 0 50 JKAA COc1ccccc1OCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 2997833 UOEPDBYCCBAUCF-UHFFFAOYSA-N 464.612 5.506 0 50 JKAA CCCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 2999695 OCGVSSOOIUKDKI-UHFFFAOYSA-N 471.604 5.133 0 50 JKAA Cn1c(SCc2cccc3ccccc23)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 2999858 XTJDGIGVJKKQQT-XMHGGMMESA-N 476.605 6.580 0 50 JKAA O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1cccc2c(Br)cccc12 3002410 QBJXWBJTCCHHRD-UHFFFAOYSA-N 478.733 6.711 0 50 JKAA Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2SC(=O)NC2=O)c2sccc12 3982111 HAAXAFNSRADSMK-FQEVSTJZSA-N 464.568 5.380 0 50 JKAA investigational Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)ccc1O 4006640 PTPUTUJNNSWOCA-UHFFFAOYSA-N 485.583 6.749 0 50 JKAA CCN(CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc(Br)cc2)nc2ccc(OC)cc12 9272647 NRGZLMUAJBBJHU-SKTWIKFTSA-N 497.481 6.494 0 50 JKAA COc1ccc(-c2nc3cc(Cl)ccc3cc2CN(C[C@@H]2CCCO2)C(=O)c2ccco2)cc1 11790913 QLHJLOPZTSOCKI-QHCPKHFHSA-N 476.960 5.978 0 50 JKAA COc1ccc(OC)c(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@H]2CCCO2)c1 12039561 OCLKUGDTGZWIRC-HSZRJFAPSA-N 481.614 5.208 0 50 JKAA O=C(Nc1cccc(N2CCC(NCCC(c3ccccc3)c3ccccc3)CC2)c1)C1CC1 12167278 BDNGSMBNKBKLBE-UHFFFAOYSA-N 453.630 5.816 0 50 JKAA Cc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)[nH]c1Cc1ccc(O)cc1 12372038 HNRDRIWUHDOOET-UHFFFAOYSA-N 459.596 5.936 0 50 JKAA CCC(CC)C(=O)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 12455140 IFILCRPDWSOHOB-UHFFFAOYSA-N 462.678 5.947 0 50 JKAA O=S(=O)(c1cccs1)N(Cc1ccc(OCc2cccc(F)c2)cc1)Cc1ccccn1 14974571 ZULQGVPLYKGIAT-UHFFFAOYSA-N 468.575 5.252 0 50 JKAA CCC[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 15223688 HUGFLTZMVAYXOU-KNWZFJHESA-N 496.006 6.446 0 50 JKAA CCCCSc1ccc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1 16362225 XCGAKPKYVQHVQJ-UHFFFAOYSA-N 457.665 6.160 0 50 JKAA COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@@H](C)Oc1ccccc1 19808976 PUPHFSCJKAKQBX-CQSZACIVSA-N 459.329 5.660 0 50 JKAA CCn1ncc(-c2cc(C(F)F)nc3sc4c(c23)N[C@H](c2ccc(C)s2)NC4=O)c1C 20608389 OKKJIPGGWSEIMJ-IBGZPJMESA-N 459.547 5.650 0 50 JKAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccc(C(F)(F)F)cc1F)C3 20920559 WAEJKSWQKMLHFI-HNNXBMFYSA-N 453.505 5.063 0 50 JKAA CC1(C)[C@@H]2[C@H]([C@@]3(c4ccccc4)O[C@@]2(c2ccccc2)c2cc4ccccc4cc23)S1(=O)=O 104312146 RWKPZDOWCZICDI-YJAMSFDDSA-N 452.575 5.563 0 50 JKAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(CC)cc4)[C@H]3C2=O)cc1 245329457 ZFEIGZFMWSEKRO-TWJOJJKGSA-N 456.542 5.089 0 50 JKAA Cc1ccc2ccccc2c1COc1cc(O)c2c(c1)C=CCCCC(=O)CCC[C@H](C)OC2=O 254872711 UINLHSBPGMDTHH-NRFANRHFSA-N 472.581 6.915 0 50 JKAA biogenic COC(=O)[C@]12CC[C@H](C)[C@H](C)[C@@H]1C1=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 257646324 YCBSMEKEDOHEQI-BELVKKEESA-N 470.738 7.178 0 50 JKAA biogenic COc1ccc(C[C@H](C)N[C@@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)cc1OC 584904369 LICYLSSNBDJWGY-YTZBVIFHSA-N 468.081 6.805 0 50 JKAA O=C(NCc1ccc2nsnc2c1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302143 BKRIUGUWNFQOFC-QHCPKHFHSA-N 490.460 5.196 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC(CC4CCOCC4)C3)c12 1875318146 NNCQKIWARZZHTR-UHFFFAOYSA-N 459.468 5.106 0 50 JKAA COc1ccc(NC(=O)[C@H](SC2CCC(c3ccccc3)CC2)c2ccccc2)cc1Cl 1875318811 VKZODUHRIKZRRF-UEFMTQSISA-N 466.046 7.488 0 50 JKAA COc1cc(Cl)cc(CCOC(=O)c2ccc(Oc3cccc(Cl)c3Cl)nn2)c1 1875335975 NVPKEIVYUWVBKQ-UHFFFAOYSA-N 453.709 5.637 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1 641030 ZHXLEECKZWQMOB-UHFFFAOYSA-N 451.089 5.427 0 50 JKAA O=C(NCc1ccc(Cl)cc1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 654421 RRHFXKZLNPCWFD-UHFFFAOYSA-N 471.291 5.713 0 50 JKAA CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 1013252 LYFMTQLYPYUZTG-UHFFFAOYSA-N 499.514 5.534 0 50 JKAA CCOC(=O)c1ccc(NC(=O)c2cc3c(n(-c4ccc(Cl)cc4)c2=O)CC(C)(C)CC3=O)cc1 1139592 XKEBISBVZCHEMG-UHFFFAOYSA-N 492.959 5.075 0 50 JKAA CCOC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)o2)cc1 1208196 DIXLCQZGMQXLAT-UHFFFAOYSA-N 452.466 6.184 0 50 JKAA Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 1446554 YPBNWSSATZZPFR-HNNXBMFYSA-N 451.206 5.061 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2c1CC[C@@H](C)C2 1778340 PYVYOIYMFCIMRR-OAHLLOKOSA-N 475.607 5.498 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1 2079228 OVDQYTROJSAYED-UHFFFAOYSA-N 460.327 6.012 0 50 JKAA CCCOC(=O)c1c(NC(=O)COc2c(Cl)cc(Cl)cc2Cl)sc2c1CCCCC2 2085837 KLWLJMWVMAABSL-UHFFFAOYSA-N 490.836 6.562 0 50 JKAA CC(C)COc1cccc(-c2cc(C(=O)Nc3ccc(F)c(F)c3F)c3ccccc3n2)c1 2789214 IOXUTUDTXRUREQ-UHFFFAOYSA-N 450.460 6.606 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccc(C(C)C)cc2)cc1 2838288 YUERKYYEFGHSDC-UHFFFAOYSA-N 464.631 5.878 0 50 JKAA O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cc2ccccc2o1 2845118 VCSFCZWINCYADG-UHFFFAOYSA-N 459.933 5.301 0 50 JKAA aggregator CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N[C@@H](C)c1ccc2c(c1)OCO2 2856743 RCYYVFRAJRTPEW-AWEZNQCLSA-N 454.573 5.368 0 50 JKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C3=O 2860840 JBRRNXJFWFJLDS-XMMPIXPASA-N 457.457 5.023 0 50 JKAA CCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2871218 BDWYHBMLVCAQSI-UHFFFAOYSA-N 489.641 5.428 0 50 JKAA biogenic O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccc(Br)c1 8589981 SXUNYZRIGZNOBI-UHFFFAOYSA-N 468.738 5.118 0 50 JKAA CSc1c(CC(=O)Nc2ccc(OC(F)(F)F)cc2)n(Cc2ccccc2)c2ccccc12 8892455 VOVBWGWKDPPWCF-UHFFFAOYSA-N 470.516 6.491 0 50 JKAA CCOC(=O)c1[nH]c2c(c1CCc1cccc(OC)c1)C(=O)C[C@H](c1ccc(Cl)cc1)C2 9559816 TWXIRHGPLWWXOZ-GOSISDBHSA-N 451.950 5.551 0 50 JKAA CN1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCCN(C(=O)c2cncs2)C3)C1 11910399 ZCDGPHHBYIRKGT-SFHVURJKSA-N 498.048 5.219 0 50 JKAA CSc1ccccc1C(=O)NCc1nc(-c2ccccc2NC(=O)CC2CCCC2)oc1C 12099346 STPJXKNUJOAGPS-UHFFFAOYSA-N 463.603 5.821 0 50 JKAA C/C(=C\c1ccccc1)CN1CCc2nnc([C@@H](CC(C)C)NC(=O)c3cc(C)cc(C)c3)n2CC1 12157830 AGPSQIUFHFOWSB-QEYQTOMISA-N 485.676 5.374 0 50 JKAA CC(=O)c1sc(N(C(=O)c2cc(C3CC3)nc3onc(C)c23)[C@H](C)c2ccccc2)nc1C 13642272 XQRREPUDDLRRLU-OAHLLOKOSA-N 460.559 5.784 0 50 JKAA CCc1c(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c(=O)cc(C)n1CCN1CCCCC1 14996246 MVZKTHPGDISULQ-NDEPHWFRSA-N 492.063 5.378 0 50 JKAA COc1ccc(CN2CCC(c3nnc(SCc4ccc(F)cc4)n3C[C@H]3CCCO3)CC2)cc1 14997905 LOGDEAJHXPSSIZ-RUZDIDTESA-N 496.652 5.277 0 50 JKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1Br 25582624 LNUAZCUFRPLPJV-NFBKMPQASA-N 487.756 6.493 0 50 JKAA C[C@H](c1nccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1ccc(F)c(F)c1 55088743 LHFYTGXJXWVAHS-GOSISDBHSA-N 493.579 6.299 0 50 JKAA CC(C)(C)C[C@H]1N[C@H](C(=O)O)[C@@H](c2cccc(Cl)c2F)[C@]1(C#N)c1ccc(Cl)cc1F 118168730 IIEWBFYJGJATRB-YGLGAKQISA-N 467.343 5.678 0 50 JKAA CCCCCCc1c(C)c2ccc(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c(C)c2oc1=O 238937211 UGEYFXNCYJMMDU-ACRUOGEOSA-N 485.621 5.307 0 50 JKAA Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)c2ccccc2)cc1 239402665 QXRAMXJUYICGJB-RGSZASNESA-N 479.532 5.232 0 50 JKAA COc1cccc(C2=NN3[C@H](c4cccc(F)c4)Oc4ccc(Br)cc4[C@H]3C2)c1 245254819 CFWLIGHCAPIIOY-GGAORHGYSA-N 453.311 5.839 0 50 JKAA C[C@@H](CCC(=O)NC[C@@H]1C[C@H]2C=C[C@H]1C2)[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 334162225 QEOLYXWMRHYDGQ-XJKJRFNSSA-N 497.764 5.722 0 50 JKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)C1CCN(c2ncccn2)CC1 888090894 ZMVFFBACDIONJG-BHBSRLOASA-N 474.693 5.643 0 50 JKAA Fc1ccc(C2(Cn3c(-c4ccc(Cl)nc4)nnc3N3C[C@@H]4CCCCC[C@@H]43)CCOCC2)cc1 1875347972 ZPGNWNVFYFGWGN-REWPJTCUSA-N 496.030 5.650 0 50 JKAA C[C@@H](NC(=O)N[C@H](C)c1ccc(Cl)c2ccccc12)c1ccc(OCC(F)(F)F)cc1 1875357993 FBXFUPZNVHHPRX-HUUCEWRRSA-N 450.888 6.556 0 50 JKAA CN([C@@H](c1ccccc1)c1ccc(F)cc1Cl)S(=O)(=O)c1ccc(Br)o1 2325817669 KBMIMZSHLPSMPL-SFHVURJKSA-N 458.736 5.245 0 50 JKAA CCOc1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1 635581 FTSSILVLNCXODW-IBGZPJMESA-N 464.949 5.309 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2ccccc2F)cc1 1058135 CRYZYOHPTGJXIH-UHFFFAOYSA-N 482.968 5.775 0 50 JKAA CCOc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1Br 1111779 XZZHVOULNLOYDD-UHFFFAOYSA-N 471.742 5.487 0 50 JKAA CCOc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)cc1 1821068 XYHOAWWZKPMLBO-UHFFFAOYSA-N 490.650 6.008 0 50 JKAA O=C(Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1)c1ccccc1 2029924 SSUSJEPNSRCLJQ-UHFFFAOYSA-N 474.685 6.005 0 50 JKAA Cc1ccccc1NC(=S)NC(=O)c1cc(-c2cccc(OC(C)C)c2)nc2ccccc12 2108634 SBWCLCHJYTVXQT-UHFFFAOYSA-N 455.583 6.124 0 50 JKAA CCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(OC)cc3)c3cc(C)ccc3n2)cc1 2269272 DJKPAUWYTOZVNB-UHFFFAOYSA-N 495.619 7.381 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cccc(COCC(F)(F)F)c1 2757377 YNWHGWMTVHMXGR-UHFFFAOYSA-N 498.910 5.472 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)sc2c1CCC2 2768769 PEXYDCDNCINRIT-UHFFFAOYSA-N 482.512 5.313 0 50 JKAA Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1 2855978 SVELOJUTGBDBHC-UHFFFAOYSA-N 459.615 5.980 0 50 JKAA CCCn1c(/C=C(/OC(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)nc2ccccc21 3876429 HPHRKTNBNXZLRQ-XQNSMLJCSA-N 451.353 7.108 0 50 JKAA CC(=O)Oc1c(Br)cc(Cl)cc1/C=C/c1ccc2cccc(OC(C)=O)c2n1 12380044 AJNPWWAQRFCJLD-VQHVLOKHSA-N 460.711 5.672 0 50 JKAA COc1cc(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cc(OC)c1O 14887480 FGKQTFBSVGHUPQ-QHCPKHFHSA-N 494.657 5.066 0 50 JKAA Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2nc(-c3ccccc3)cs2)C4)cc1 14979790 WEPYHDFBQNLJKB-OAQYLSRUSA-N 498.677 5.585 0 50 JKAA CC[C@@]12C(=O)[C@@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]12 16133872 VSUYPZIMYZCCMN-TVNKHIRZSA-N 491.587 5.801 0 50 JKAA O=C1[C@H]2CCCC[C@@H]2C(=O)N1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 18137366 GWNAZGKJKWKYQR-GJZGRUSLSA-N 460.477 5.010 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3cc(Cl)ccc3n2)s1 20407520 YHSMFMTWXZCZNS-UHFFFAOYSA-N 465.981 6.027 0 50 JKAA Fc1ccc(C(CCCN2CC=C(Oc3ccccc3Cl)CC2)c2ccc(F)cc2)cc1 95918150 WCVJKECOKMQFDX-UHFFFAOYSA-N 453.960 7.199 0 50 JKAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1C 101192413 ATJFGNRGMYXZLM-KDURUIRLSA-N 487.383 5.026 0 50 JKAA CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(c2ccc(O)cc2)C(=O)[C@H]13 105366194 FYZFYVOGEUZQNZ-BLOHFALZSA-N 491.628 5.407 0 50 JKAA biogenic CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245309339 CEMSFMQVNAQHFL-NCYKPQTJSA-N 469.368 5.124 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]12C 253497587 PUUPGXQPWDWTPH-HZHHWZQVSA-N 456.755 8.596 0 50 JKAA CC1(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C4[C@@H]5C[C@@](C)(C(=O)O)C[C@H](O)[C@@]5(C)CC[C@@]43C)[C@]2(C)CC[C@H]1O 253589615 JTBGJQZJEYVBJZ-XBBRWYPBSA-N 472.710 6.204 0 50 JKAA biogenic C[C@@H]1[C@H](C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)C[C@H]2C[C@H]1C2(C)C 585681225 BRPMVSMSRVAMSH-CTZUUEIXSA-N 458.669 8.293 0 50 JKAA COc1ccc(C(=O)c2ccc(Cl)cc2)c2c(OC)ccc(C(=O)c3ccc(Cl)cc3)c12 824640903 FTESRFDPECPVMH-UHFFFAOYSA-N 465.332 6.626 0 50 JKAA O=C(Nc1nc(SC(F)(F)F)n[nH]1)c1c(Cl)cccc1Oc1ccc(F)c(Cl)c1 1875307728 SSGVEMXCBISECY-UHFFFAOYSA-N 467.231 5.907 0 50 JKAA COc1ccc2c(c1)[C@H](C(=O)O)CCN2C(=O)[C@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 1875351136 MBMBITOTPLHITH-AUUYWEPGSA-N 462.933 5.692 0 50 JKAA CCN1CCC[C@H](CNC(=O)c2cc(/C=C/c3cccc(C)c3)nc3ccc(Br)cc23)C1 2325855637 IXFKXKOLFKCLBH-FKVRIVCVSA-N 492.461 5.938 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(Br)c3)cc2)cc1C 677109 ADVODPTWGMDCHY-UHFFFAOYSA-N 473.392 5.427 0 50 JKAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1)c1ccccc1 1118524 NTFOXMXPNSAVKU-UHFFFAOYSA-N 488.634 6.056 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(C)C)c2ccc(Cl)cc2C)cc1 1144727 AIKJRHJUHGKHNQ-UHFFFAOYSA-N 471.022 5.914 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3n2)cc1Cl 1181289 CJCKPEUZJVIPLO-UHFFFAOYSA-N 479.993 5.135 0 50 JKAA COc1ccc(OCc2c(C(=O)N3CCCCC3)c3cc(OC)c(Br)cc3n2C)cc1 1432725 TYPSUBSECVFCPB-UHFFFAOYSA-N 487.394 5.163 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2cccnc2)cc1 1476631 LFPDUZDRHRUXOE-UHFFFAOYSA-N 479.993 5.421 0 50 JKAA COc1cc(-c2ccc(Nc3ccccc3C(=O)O)c(OC)c2)ccc1Nc1ccccc1C(=O)O 1699287 IQZIRNIZQHVBMB-UHFFFAOYSA-N 484.508 6.254 0 50 JKAA in-vivo O=C(COc1ccc(Cl)cc1Br)Nc1ccccc1C(=O)NC1CCCCC1 2136964 ACVFVERPXGNJAI-UHFFFAOYSA-N 465.775 5.183 0 50 JKAA CC(C)(C)c1ccc(CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 2258527 LFDMWMUJFHAQFA-UHFFFAOYSA-N 479.447 6.682 0 50 JKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 2736687 YHMOFJQJGLFTFQ-OAHLLOKOSA-N 469.393 7.190 0 50 JKAA Cc1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1-c1ccc(Cl)cc1 2859322 UZGDSLVCZMUGPO-UHFFFAOYSA-N 477.895 5.744 0 50 JKAA Cc1ccc(NC(=S)N[C@@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)c(C)c1 3051476 GHWLVWILXPFYAC-HXUWFJFHSA-N 480.848 5.869 0 50 JKAA C[C@@H]1CCCCN1C(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 4177681 QOWDZCORUJVAOD-NQBHXWOUSA-N 477.350 5.382 0 50 JKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2)cc1F 8407221 RSMQXJQRRYGHDT-FQEVSTJZSA-N 453.539 6.514 0 50 JKAA Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)c4nsc5ccccc45)cc3)C[C@@H]2C)c1 8599481 RXZKBPWHJOZMLZ-IBGZPJMESA-N 470.598 5.208 0 50 JKAA aggregator C[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(=O)Nc2ccccn2)C1 9246781 QDPVZGIXKUMCNB-AWEZNQCLSA-N 455.967 5.191 0 50 JKAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)N2CCc2ccccc2)cc1 9851036 KFCVNDWKVPOZSJ-XMMPIXPASA-N 491.975 5.147 0 50 JKAA O=C(NCCc1c[nH]c2ccccc12)[C@H]1CC12CCN(Cc1nc(-c3ccccc3)cs1)CC2 14993482 GFHRQCLSWWFBFL-HSZRJFAPSA-N 470.642 5.252 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCC2)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccccn1)C2 15001511 UMBQNWUUXNIADY-JOCHJYFZSA-N 485.531 5.185 0 50 JKAA Cc1ccc(NC(=O)c2ccccc2OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl 16193202 RFKDBAVHDPURQN-UHFFFAOYSA-N 452.982 5.365 0 50 JKAA COc1ccc(Br)cc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(C)cc3)=NN21 25783156 YHUYPDOUPNNQDF-ZJSXRUAMSA-N 483.793 6.662 0 50 JKAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)nn2)c(C)c1C 82230573 MFVINKKANRSZPD-UHFFFAOYSA-N 466.467 5.602 0 50 JKAA CCOc1cccc2cc([C@@H]3CC(c4ccccc4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc12 170612699 XNVUOVKNRGARJF-QHCPKHFHSA-N 492.000 5.827 0 50 JKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)c5ccc(Br)o5)CC[C@]43C)[C@@H]1CCC2=O 257347974 AEFCGVLOWYXNQU-CSJLAJRASA-N 463.412 6.179 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C=C[C@@]2(C)[C@@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1 257348086 BGCCNRJWJYMBBE-AKAPMJFFSA-N 456.667 6.141 0 50 JKAA CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772491890 ILGNRIAATVOZEW-VUGWQJRHSA-N 452.635 5.821 0 50 JKAA CCOc1ccc([C@H]2C[C@@H]2C(=O)Nc2c(C(=O)Nc3ccc(F)cc3)oc3ccccc23)cc1 1775964788 CVAKMKHBAPLOGY-YADHBBJMSA-N 458.489 5.965 0 50 JKAA CCc1ncnc(N2CC[C@]3(CCCCN(C(=O)CC4CCC5(CCCC5)CC4)C3)C2)c1F 1875337951 KILYMXCIBKXWSF-MHZLTWQESA-N 456.650 5.528 0 50 JKAA Cc1cc(C)c(-c2csc(NC(=O)CN3C[C@H](CNC(=O)OC(C)(C)C)CC34CCC4)n2)cc1C 1875352537 KPSDTGZGEBKAJH-FQEVSTJZSA-N 498.693 5.443 0 50 JKAA Cc1ccccc1OCc1nc(-c2coc(-c3ccccc3)n2)n(-c2nnc(-c3ccccc3)n2C)n1 2325874349 JMBPHUNVKXRPTH-UHFFFAOYSA-N 489.539 5.272 0 50 JKAA Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)N=c1cc(-c2ccc(Cl)s2)[nH][nH]1 2325875300 MSEIUHALLPUKEX-UHFFFAOYSA-N 451.939 5.418 0 50 JKAA COc1cc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc(OC)c1OC 658189 GQUWQXDAHYJUGG-SANMLTNESA-N 487.581 5.340 0 50 JKAA O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1114483 HJDDCQJPSZMOSA-UHFFFAOYSA-N 467.516 5.945 0 50 JKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 1180742 FXWKHIKABSZXOZ-UHFFFAOYSA-N 489.984 5.881 0 50 JKAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccccc3c2=O)cc1 1476604 LIAIIZALIHEHDE-UHFFFAOYSA-N 483.952 5.308 0 50 JKAA Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc(C(F)(F)F)c2)cc1 1779603 WGWHLMKVFRNFBM-UHFFFAOYSA-N 480.486 5.737 0 50 JKAA COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1-c1nc2ccccc2s1 2859654 JHZZFZDNUDHFEL-UHFFFAOYSA-N 453.361 6.295 0 50 JKAA C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc(-c2ccccc2)cs1 2860366 IRJHFUSMQUNROO-UWJYYQICSA-N 467.591 5.247 0 50 JKAA Cc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 2860618 AZFCPFYITHFLOX-QHCPKHFHSA-N 459.885 5.229 0 50 JKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(C)nn4-c4ccccc4)c3n2)cc1 2884963 LAYWNUNQZSBXHC-UHFFFAOYSA-N 458.472 5.389 0 50 JKAA CC(=O)Nc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1 2974745 JIALHOHWBBQUAY-UHFFFAOYSA-N 467.960 6.751 0 50 JKAA CC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(Cl)c(C)c(Cl)c1O 3190271 GRPPLTVZUQVNQK-NRFANRHFSA-N 494.503 8.179 0 50 JKAA O=C(NCc1nnc(SCc2ccccc2Cl)n1-c1ccccc1)c1ccccc1F 9261542 ORLVKHSOHNYHFC-UHFFFAOYSA-N 452.942 5.282 0 50 JKAA COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(Cc2ccco2)C(=O)C(C)C)c1 12166037 GBBXTHGMKZYXLC-UHFFFAOYSA-N 458.558 6.005 0 50 JKAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2c(F)cccc2F)O3)c1 14991646 KTGRQHOPGVRRCY-MRXNPFEDSA-N 459.876 5.036 0 50 JKAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 15769619 XNYMYZNDCREZOI-UHFFFAOYSA-N 498.910 5.201 0 50 JKAA Cc1n[nH]c(O)c1[C@H](c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1c(O)n[nH]c1C 19940243 UPCSOSQACRJVRN-UHFFFAOYSA-N 459.333 5.227 0 50 JKAA CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 38601597 FPBODWXATDKICU-FLFWOSPYSA-N 484.809 9.520 0 50 JKAA in-vitro CCOc1ccc2nc(S[C@@H]3CC(=O)N(c4cc(Cl)ccc4Cl)C3=O)sc2c1 100683334 QDYDOUGVIAXEDX-MRXNPFEDSA-N 453.372 5.426 0 50 JKAA O=C(c1cccs1)C(C(=O)c1cccs1)C(C(=O)c1cccs1)C(=O)c1cccs1 100697971 BIDSEUTYISPCCU-UHFFFAOYSA-N 470.618 5.996 0 50 JKAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)c(OC)c1 137821835 YCKZIYVRIPZFNG-YTFSRNRJSA-N 499.350 5.062 0 50 JKAA COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3cccc(Cl)c3)C2)c1 170615729 AQWHXRMDKCMTRK-XMMPIXPASA-N 470.978 5.206 0 50 JKAA COc1ccccc1-c1c(C)oc2c3c(ccc2c1=O)OCN(C[C@H]1CCCN2CCCC[C@H]12)C3 207897211 QSUZPFPANNDICT-HYBUGGRVSA-N 474.601 5.193 0 50 JKAA C[C@H](C(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 239309924 HYBFQIXAQRMZGS-WDILITLYSA-N 458.602 5.072 0 50 JKAA O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263585947 OCIVQTMLXQDUMG-KRWDZBQOSA-N 453.425 5.294 0 50 JKAA biogenic CCCC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 1772492020 FIZHQYRFEXOULK-TZXRTRPASA-N 483.737 6.326 0 50 JKAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1nnc(-c2cc(F)cc(Br)c2)s1 1775975304 HARRNILDHPICKV-JQWIXIFHSA-N 465.175 5.636 0 50 JKAA COc1cccc(-c2nc(-c3c[nH]c4cc(Br)ccc34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526262 KMBGPCXCNVZUEY-UHFFFAOYSA-N 492.329 5.630 0 50 JKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 677084 CDTUULLRGLZFHH-SFHVURJKSA-N 466.603 5.635 0 50 JKAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)cc1OC 866081 IUKANMHXROVLEZ-OXQOHEQNSA-N 492.523 5.535 0 50 JKAA O=C(Cc1ccccc1)Oc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 990672 FBXZSYFFKOZGNW-RAWLKHAVSA-N 485.539 5.231 0 50 JKAA O=C(CCc1ccccc1)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1 1116879 MKCQFELNGFDEBN-UHFFFAOYSA-N 471.607 5.656 0 50 JKAA Cc1cccc(NC(=O)c2cc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)ccc2N2CCCCC2)c1 1123161 ZZXZIHFVLGWKTF-VXKWHMMOSA-N 463.578 5.067 0 50 JKAA CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 1143694 DTSLKUZUPPPABN-VUUXHMSQSA-N 462.332 5.133 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc1Cl 1169933 CHHCCNRCMAFBDM-UHFFFAOYSA-N 467.934 5.298 0 50 JKAA CCOC(=O)c1sc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c(C(=O)OCC)c1C 1886786 BZHZPIGCKMEWOZ-NSHDSACASA-N 474.362 5.123 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=O)COc4c(C)cc(Cl)cc4Cl)cc3O)nc2c1 2120981 SLNXCALAOZULRQ-UHFFFAOYSA-N 457.313 6.142 0 50 JKAA O=C1NC(c2cc(I)ccc2Cl)=N/C1=C/c1ccc(Cl)cc1Cl 2187717 HDUDZKHWYMTABA-LHHJGKSTSA-N 477.516 5.169 0 50 JKAA COc1ccc(-c2c(C)oc3cc(OCc4c(F)c(F)c(F)c(F)c4F)ccc3c2=O)cc1OC 2433600 LOCCSRRVEYBIFP-UHFFFAOYSA-N 492.396 6.060 0 50 JKAA biogenic Fc1ccc(-c2cc(C(F)(F)C(F)(F)F)n3nc(-c4nnc(-c5ccccc5)o4)cc3n2)cc1 2785025 YUVNDCDGJAMMAJ-UHFFFAOYSA-N 475.352 5.907 0 50 JKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccc(Cl)cc4C)cc3O)nc2c1 2843223 QZOPITVWDLQIQW-UHFFFAOYSA-N 481.961 5.363 0 50 JKAA CCc1cc(Br)ccc1NC(=S)Nc1sc(Cc2ccccc2)cc1C(=O)OC 2856887 PEYGLMCFQAJFRZ-UHFFFAOYSA-N 489.460 6.259 0 50 JKAA CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccc(C(C)(C)C)cc3)c3ccccc3[n+]2[O-])c1 2864172 XQGANYJGHKAHGJ-UHFFFAOYSA-N 488.584 5.026 0 50 JKAA CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Br)ccc3o2)cc1 2978420 GAIJKEQYALGRNC-UHFFFAOYSA-N 496.386 5.783 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1Br 2979293 SGVOLLBIAPZMOQ-UHFFFAOYSA-N 482.831 5.228 0 50 JKAA CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 3789437 IEKOTSCYBBDIJC-IBGZPJMESA-N 459.414 5.166 0 50 JKAA biogenic,world CCOP(=O)(OCC)[C@@H](Nc1ccc(I)cc1)c1ccc(O)cc1 3877418 IRCZNCWTQPJWEE-QGZVFWFLSA-N 461.236 5.374 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)C1(C)C 3984053 UDXDFWBZZQHDRO-NSTYLNEOSA-N 468.766 8.596 0 50 JKAA biogenic,in-vitro O=C(Nc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)n1)C(c1ccccc1)c1ccccc1 7017741 MPOYESOSEGAMEE-UHFFFAOYSA-N 497.598 6.623 0 50 JKAA CN1C(C)(C)CC(OC(=O)c2ccccc2C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C 8664580 WISMJHPPKTYCDW-UHFFFAOYSA-N 472.670 5.303 0 50 JKAA O=C(c1cc(-c2ccccc2)n[nH]1)N(Cc1ccc(OCCc2ccccn2)cc1)C1CCCC1 12244391 UHIUOGCXCMDZSH-UHFFFAOYSA-N 466.585 5.678 0 50 JKAA COc1ccc(CN(C(=O)c2[nH]c3ccc(Cl)cc3c2C)C2CC2)cc1OCCc1ccccn1 12245942 CVXPVLVRONMKFD-UHFFFAOYSA-N 490.003 5.960 0 50 JKAA CC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(F)cc3)nc2C(=O)Nc2ccc(Cl)cc2)CC1 12381518 LJSVDKFKACWGAX-UHFFFAOYSA-N 498.986 6.032 0 50 JKAA C[C@]12CCc3ccccc3[C@]1(C)N(CCN1C(=O)O[C@@]3(C)CCc4ccccc4[C@]13C)C(=O)O2 12402609 WQDHPYOQEAGRJY-LJWNLINESA-N 460.574 5.131 0 50 JKAA Cc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2-c2cc(C)cc(C)c2)cc1 12461975 KYNHXXBLPDFUBY-UHFFFAOYSA-N 453.589 8.051 0 50 JKAA CCOC(=O)C1CCN(C(=S)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1 16361788 SXLGRKOPNKSMSR-UHFFFAOYSA-N 496.636 5.936 0 50 JKAA Cc1cccc(N2CCN(C(=O)c3cc(-c4ccc5c(c4)OCCO5)nc4ccccc34)CC2)c1C 20417720 BZYSYAFCNZWRHE-UHFFFAOYSA-N 479.580 5.252 0 50 JKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@]3(C)c2ccncc2)cc1 36372923 LQIGTMNUEBHJEP-JTHBVZDNSA-N 450.336 5.269 0 50 JKAA CCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCC)cc2)c(O)c2ccccc21 100551182 MDLUYYGRCGDKGL-UHFFFAOYSA-N 450.535 5.107 0 50 JKAA in-vitro COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)c2ccc(Br)o2)c(OC)c1 170614134 VKYPATMZPZSUCH-SFHVURJKSA-N 473.298 5.190 0 50 JKAA COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@@H]2ON1c1ccccc1 226987777 XGKXKPRQITVARF-TUNNFDKTSA-N 469.324 5.053 0 50 JKAA Cc1cc(=O)oc2c(C)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)ccc12 238937260 UTWWJRALOAMHEY-XUTJKUGGSA-N 463.530 5.048 0 50 JKAA Cc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 239284801 CBGCLQALJOXUOP-GGAORHGYSA-N 478.206 7.851 0 50 JKAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)c3N2)c1 239425847 VJHBEKOTILEWGL-BYMXYVBLSA-N 476.543 5.593 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](c5ccccc5)[C@H](C(=O)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1 253499568 JWFNKWCLKCAFGV-FHNFUHDTSA-N 496.691 7.774 0 50 JKAA biogenic O[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCC[C@@H](Cc2ccc(Cl)cc2)C1 1875358385 UHDUVACHFHODSM-KDYSTLNUSA-N 486.002 6.040 0 50 JKAA CN(Cc1ccc(-c2cccnc2)c(F)c1)C(=O)[C@H]1C[C@]12CCc1cc(-c3cnn(C)c3)ccc12 2325828895 UTDZBLDULLYWHV-UHSQPCAPSA-N 466.560 5.151 0 50 JKAA Cc1coc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccccc3n2)c1 678364 COSOPBBSXFZNTA-UHFFFAOYSA-N 450.288 5.605 0 50 JKAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc5c(c4)CCC5)cc3N2)cc1 1070182 ZWXDKAHSJJDXSH-CTNGQTDRSA-N 456.468 5.293 0 50 JKAA O=C(Oc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1)c1cccs1 1102754 HDJIKSKBDQFLBW-CVQXOBEKSA-N 477.541 5.364 0 50 JKAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1)c1ccccc1 1119765 WJXJLRXOTWRZHC-UHFFFAOYSA-N 456.567 5.572 0 50 JKAA CCc1ccc(N(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccccc2)cc1 1126063 LWYOJOGNFJTVCI-UHFFFAOYSA-N 462.493 5.102 0 50 JKAA Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(I)cc2)cc1 1176418 LWLOZRDHIFMQJE-UHFFFAOYSA-N 479.321 5.705 0 50 JKAA CC1(C)Cc2c(sc3nc(SCc4ccc5ccccc5c4)n(-c4ccccc4)c(=O)c23)CO1 1823421 CLNULNWNXGZXMI-UHFFFAOYSA-N 484.646 6.744 0 50 JKAA COc1ccccc1[C@H](CCN(Cc1ccc(Cl)cc1)C(C)=O)c1ccc(OC(C)C)cc1 1843288 VGIVDHYZVUVDIT-AREMUKBSSA-N 466.021 6.707 0 50 JKAA biogenic CSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(Br)c3)o1)Nc1ccccc1-2 2749755 YCMFAVFFYKVTGQ-IBGZPJMESA-N 467.348 5.786 0 50 JKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc5ccccc45)c3)nc2c1 2817962 KZZQOLNHXMFIQX-UHFFFAOYSA-N 465.578 6.646 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=S)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c(C(=O)OC)c1C 2858158 QMTXGAGMJSEGEM-INIZCTEOSA-N 489.707 5.670 0 50 JKAA COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc(C(C)(C)C)cc1 2900022 NXLIYWQQAPSNEK-UHFFFAOYSA-N 499.394 6.582 0 50 JKAA COc1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc(Cl)c1OC 3461681 CBIDRAJAXITUQL-HSZRJFAPSA-N 492.988 6.005 0 50 JKAA CCCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1OCC 3640288 ANAJVTLYRBJEMD-RUZDIDTESA-N 494.613 5.268 0 50 JKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccccc2Cl)C1 4008922 WTHUQVCZEQRGPM-CYBMUJFWSA-N 462.999 5.608 0 50 JKAA CC1(C)C(=O)CCC(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)CCC(=O)C(C)(C)c2ccc1o2 5813233 UAUOFHMTNHCGSU-UHFFFAOYSA-N 468.590 5.534 0 50 JKAA Nc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 6457442 RQHAAAPYSGONGM-UHFFFAOYSA-N 481.421 6.835 0 50 JKAA Cc1ccc(-c2csc(N3N=C(c4ccc(CC(C)C)cc4)C[C@H]3c3ccco3)n2)cc1C 8407278 BMTNGXVVHDPSEH-SANMLTNESA-N 455.627 7.574 0 50 JKAA Cc1cc(=O)c(C(=O)NC(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@@H](c1ccsc1)C2 12158466 FACUBLUKDONVNN-HXUWFJFHSA-N 478.561 5.754 0 50 JKAA COc1ccccc1CN1CCC(c2nnc(SCC3CCCCC3)n2C[C@@H]2CCCO2)CC1 12200691 XNTUQQLBTDLLKL-DEOSSOPVSA-N 484.710 5.518 0 50 JKAA Cc1ccc2nc(NC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc3ccccc3)sc2c1 13576321 XDSHUSOWUCPMKY-OXQOHEQNSA-N 455.580 5.042 0 50 JKAA CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N[C@H]1CCCc2ccccc21 14974430 GSRVGQGFXKYULO-QHCPKHFHSA-N 471.626 5.598 0 50 JKAA CC(C)Cn1cc(C(=O)N(C)Cc2cc3ccccc3s2)c(=O)c(C(=O)N2CCCCCC2)c1 15006153 DXBRNKZHORJYCT-UHFFFAOYSA-N 479.646 5.007 0 50 JKAA COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4OC)c3n2)c1 20615184 SQPMNEYDZVXLRY-UHFFFAOYSA-N 489.475 5.155 0 50 JKAA COc1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)S2(=O)=O)cc1 22338997 QYDIYGJWSYGNHE-XOYGFPHKSA-N 474.365 5.503 0 50 JKAA Clc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 25575478 NJYCIRZRZFXRHS-DHIUTWEWSA-N 481.770 6.451 0 50 JKAA O=C(O)c1cc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)ccc1Cl 33313682 WOBPZFKXPCYOLU-ODLFYWEKSA-N 455.944 5.700 0 50 JKAA C[C@H](CNC(=O)Nc1ccc(Cl)c(Cl)c1)NC(=O)Nc1ccc(Cl)c(Cl)c1 43191245 MALJHGVCVLUWLG-SECBINFHSA-N 450.153 5.632 0 50 JKAA CSc1nnc(CN(C)Cc2cccc(Oc3ccc(Cl)cc3)c2)n1C[C@H]1CCCO1 55074269 PPAGJXJPCYFOGL-OAQYLSRUSA-N 459.015 5.257 0 50 JKAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2Cl)C1=O 226989642 CRYCDDDPTISSKT-FDFHNCONSA-N 453.325 5.353 0 50 JKAA COc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 242687245 UBFAXXXAXDGWSL-SLSDLSHTSA-N 479.989 5.148 0 50 JKAA C[C@H](CCC(=O)Nc1cccnc1)[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 334162046 MSLLTPAWMJEVBY-UMKDFIFESA-N 468.682 5.427 0 50 JKAA CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccccc2Cl)nc1O 1848442301 DSHTUPNETPZEOM-SFHVURJKSA-N 485.997 5.064 0 50 JKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](C4CCCC4)C3)c12 1875317893 MBJGZQQBSGHLCV-SFHVURJKSA-N 457.496 6.259 0 50 JKAA Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1C 954846 CXFWRJNMXIPROM-UHFFFAOYSA-N 469.632 5.244 0 50 JKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(Br)cc2)sc(C(=O)N(CC)CC)c1C 994605 ORTVFKMUYYQPHI-JLHYYAGUSA-N 493.423 5.130 0 50 JKAA O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1072139 DPPNRCPUIBYBEE-GOSISDBHSA-N 465.347 5.229 0 50 JKAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 1172142 RLTLPYAICCRDNT-UHFFFAOYSA-N 467.978 5.506 0 50 JKAA COc1cc(NC(=O)c2ccccc2)c(Cl)cc1NC(=O)c1c(C)c(C)c(C)c(C)c1C 1215551 AHUUTJSZTFYJLN-UHFFFAOYSA-N 450.966 6.395 0 50 JKAA CC(C)(C)c1ccc([C@H](CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 1829990 NPUZWFNGQOBMJR-DEOSSOPVSA-N 485.443 6.535 0 50 JKAA Cc1c(NC(=O)COc2ccc(Br)cc2)cccc1-c1nc2ccccc2s1 2056940 SPNPFHMOIHXABD-UHFFFAOYSA-N 453.361 6.052 0 50 JKAA CCC[C@H]1CCc2c(sc(NC(=O)c3cc(-c4ccc(C)s4)nc4ccccc34)c2C(N)=O)C1 2737053 YYKIYRAZJLBRJE-INIZCTEOSA-N 489.666 6.589 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(/C=C/c3ccccc3)cc2)cc1Br 2875725 YQUJPDHQYBEAPC-BQYQJAHWSA-N 467.388 5.755 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)cc1Cl 2982949 OEOXMVAZWOXGHX-UHFFFAOYSA-N 486.380 6.245 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12 6394795 XSBPPCCDYSDYRZ-UHFFFAOYSA-N 465.534 6.064 0 50 JKAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 8666917 REIDSGGUBCJVQW-UHFFFAOYSA-N 452.520 6.412 0 50 JKAA Cc1ncsc1CCC(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2cccs2)CC1 12149929 FVADHJWWFLMLGE-JOCHJYFZSA-N 481.687 5.068 0 50 JKAA Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2F)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641651 WUVVQKJHUJDLCE-UHFFFAOYSA-N 459.355 5.337 0 50 JKAA COc1cccc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C[C@@H]2CCCO2)c1OC 14880905 NICZKVWTTCHZRF-QFIPXVFZSA-N 481.614 5.208 0 50 JKAA COc1ccc2cc(CN(C(=O)CCn3nc(C)cc3C)C3CC3)c(-c3ccc(Cl)cc3)nc2c1 15072473 DMYVFPVBGVVDNV-UHFFFAOYSA-N 489.019 5.958 0 50 JKAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Sc3ccccc3)CC2)cc1C 16384010 FYNFKYVNVCPCSH-UHFFFAOYSA-N 496.654 5.194 0 50 JKAA CCc1ccc(-c2cc(C(=O)N(C)Cc3c(C)nn(C)c3C)c3cc(Cl)ccc3n2)s1 20212954 VPLLVLNCDKTFRW-UHFFFAOYSA-N 453.011 5.802 0 50 JKAA C/C=C/C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 33953751 WAPKZPLWLMQRHV-SSGLBJFFSA-N 454.739 8.516 0 50 JKAA biogenic COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 101418307 PMCHHCDXVNGUTR-YXVKNGOVSA-N 467.952 5.772 0 50 JKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)[C@H]3C[C@@H](c4ccccc4)CC[C@H]3C2=O)cc1 226424260 UXVOQSBMTIMSRK-BWAGFHJFSA-N 493.390 6.319 0 50 JKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc(OCC(C)C)cc3)C2=C1O 409413362 BKGOGCBVDVQJBI-RUZDIDTESA-N 457.574 6.107 0 50 JKAA Cn1cc(CCCC(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2ccccc21 1775971831 OBXBQLYBJNYTEL-RUZDIDTESA-N 465.597 5.057 0 50 JKAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)c2o1 1776111650 JLFVKAAHLYHZBU-QHCPKHFHSA-N 455.514 5.294 0 50 JKAA COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)C[C@@H](CN)c1ccc(Br)s1 2325860372 FWIDZNXTJGNEHG-AWEZNQCLSA-N 485.407 5.134 0 50 JKAA COc1cc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)cc(OC)c1OC 720202 HTJYPRSTESPTDD-UHFFFAOYSA-N 494.907 5.024 0 50 JKAA Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1 1150853 YDTQAUFUGNBVIJ-UHFFFAOYSA-N 461.008 5.488 0 50 JKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccc(Cl)cc3)cc2)cc1C 1166729 PTHHZVAKJJJBPO-QGZVFWFLSA-N 475.035 5.877 0 50 JKAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccc(C)cc2C)cc1 1173479 IUOBZSKNTAQBPD-UHFFFAOYSA-N 456.995 5.408 0 50 JKAA Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1 1201640 PNARQDCDPBEMKD-UHFFFAOYSA-N 493.997 5.790 0 50 JKAA COc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1 1206237 IGKJTTYYVHXGOO-UHFFFAOYSA-N 463.584 5.596 0 50 JKAA Cc1cc(OCC(=O)Nc2ccc(I)cc2Cl)cc(C)c1Cl 1217551 CBBMPDABUSNWLJ-UHFFFAOYSA-N 450.103 5.232 0 50 JKAA CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O 1494227 VPCSYAVXDAUHLT-UHFFFAOYSA-N 487.144 5.246 0 50 JKAA investigational CC(C)c1cccc(C(C)C)c1NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 2166049 BUQXQJGJQWLWRL-UHFFFAOYSA-N 463.188 7.498 0 50 JKAA CC(C)Cc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)s1 2751050 KSCKFSABCGHVAO-UHFFFAOYSA-N 461.616 5.591 0 50 JKAA CCOc1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(Cl)cc1Cl 2835192 OOVAKLJZLPXHEX-UHFFFAOYSA-N 463.748 6.550 0 50 JKAA O=C(Nc1c(F)cccc1F)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 2858100 ISJMDUOEGNYSBN-UHFFFAOYSA-N 478.520 5.613 0 50 JKAA CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)c3cc(Cl)ccc3n2)cc1 2867854 FNYBYZXRCLMNDZ-UHFFFAOYSA-N 489.978 6.055 0 50 JKAA O=C(Nc1cc(Br)ccc1O)c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 2879530 QGXCCVKYYBLXSP-IUODEOHRSA-N 487.301 5.325 0 50 JKAA COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 2995202 AQVSHDSMGHNJML-HYARGMPZSA-N 461.495 5.213 0 50 JKAA CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(OC)cc1 9304986 IIWZOJHKEAUOPY-UHFFFAOYSA-N 456.656 5.560 0 50 JKAA CCOc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(Cl)c(F)c1)C(=O)N3C(C)(C)C[C@@H]2C 12411643 DRQDMXBXMIYYEV-RZFZLAGVSA-N 474.985 5.443 0 50 JKAA C[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 12418165 XEKQRBOHMVAARW-XRHLQHRESA-N 474.387 7.559 0 50 JKAA COCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccc(Br)cc1)n1c-3nc2ccccc21 12445652 FKEXMWCYOFDUDS-JOCHJYFZSA-N 491.414 6.503 0 50 JKAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(F)cc3)cnc2n1CC(C)C 14745434 YKYKJDXTYYVUGO-UHFFFAOYSA-N 488.563 5.411 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc3ccccc23)cc1 14945387 NQXALJUHSCJMFR-UHFFFAOYSA-N 467.554 5.222 0 50 JKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCOc2c(O)cc(-c3cccnc3)cc2C1 14988237 HHWPNFZIWFPIAV-UHFFFAOYSA-N 492.575 6.579 0 50 JKAA O=C(/C=C/c1cccc(F)c1)N(Cc1ccncc1)Cc1ccc(OCc2cccc(F)c2)cc1 15070470 UJEFVCLTIRYDEH-FMIVXFBMSA-N 470.519 6.181 0 50 JKAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N3CCCC[C@H]3c3cccnc3)c2n1Cc1ccccc1 15071084 SKZRIRDLDGNUCA-MHZLTWQESA-N 495.627 5.750 0 50 JKAA O=C(c1cc(-c2ccncc2)nc2ccc(Br)cc12)N1CCC(Cc2ccccc2)CC1 16392077 UIMIPEIOIBYRRV-UHFFFAOYSA-N 486.413 6.154 0 50 JKAA COc1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)S2(=O)=O)cc1 22339001 QYDIYGJWSYGNHE-YJADQXIJSA-N 474.365 5.503 0 50 JKAA Cc1cccc(OCC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@@H]2c2ccc(F)cc2)c1 229638129 AMBDXRWQYPLDNW-ZCCOFNPKSA-N 472.535 6.475 0 50 JKAA Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3Cl)N(c3ccccc3)O[C@H]2C1=O 229995878 QUZFCEYKBMIPLK-BHDDXSALSA-N 487.770 6.006 0 50 JKAA Cc1ccc(-c2ccc(OC(=O)c3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c3)c(C)c2)cc1 239174033 PDXRVMBIJVEXJQ-QWQRAZBHSA-N 489.571 5.747 0 50 JKAA CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cn(C)c5ccccc45)[C@H]3C2=O)cc1 245309462 DEHFZJUHONNBRJ-ZONZVBGPSA-N 481.552 5.018 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OCC)c2O[C@H]3c2ccc(F)c(F)c2)cc1 248381324 STTLOFLPZUTTGM-OZXSUGGESA-N 450.485 6.005 0 50 JKAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4CCC(C)C)ccc1O 409415559 POIVWQATPVOEMR-DEOSSOPVSA-N 459.546 5.251 0 50 JKAA C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1772492131 ZSDQQAARIIJNOV-NPFIJANZSA-N 494.763 9.084 0 50 JKAA CC(C)n1ccc2c(OCC(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)cccc21 1775968602 ZVKMZHHNCIVGLQ-DEOSSOPVSA-N 481.596 5.157 0 50 JKAA COc1cccc(NC(=O)CC[C@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)c1 1857525542 FZLYZYQGEJXUFV-LBLZLVNJSA-N 497.720 6.041 0 50 JKAA O=C(N[C@H](c1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1)[C@H]1[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]2[C@@H]53)[C@@H]41 1875343272 GYVSDZXZJKVLFK-QFZMENOFSA-N 492.368 6.612 0 50 JKAA Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)N=c1cc(-c2ccccc2C)[nH][nH]1 2325875520 UXXYUFYILMKLJU-UHFFFAOYSA-N 493.489 6.031 0 50 JKAA CCOC(=O)c1c(NC(=S)Nc2cccc(Br)c2)sc2c1CC(C)(C)OC2 658187 DDLINDLEOJIXLF-UHFFFAOYSA-N 469.426 5.348 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1OC 881652 JHJRKMSRSGJBMB-UHFFFAOYSA-N 467.934 5.292 0 50 JKAA Cc1cc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)ccc1Br 1150680 FJJPDDJNJZIEFF-UHFFFAOYSA-N 487.419 5.208 0 50 JKAA O=C(Nc1cccc(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1178849 WHNBIJIIQCQWSD-FQEVSTJZSA-N 473.743 5.493 0 50 JKAA CC(C)c1ccc(CNC(=O)CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)cc1 2147729 DTACYSZESQSRDI-UHFFFAOYSA-N 460.578 5.605 0 50 JKAA Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nnc2-c2ccc(Cl)cc2)cc1 2225054 MFUOYJCEKBUTEG-UHFFFAOYSA-N 483.424 6.589 0 50 JKAA Nc1c(C(=O)c2ccc(-c3ccccc3)cc2)sc2nc3c(c(-c4ccc(Cl)cc4)c12)CCCC3 2497059 ABJMNALXPGJARK-UHFFFAOYSA-N 495.047 7.976 0 50 JKAA COc1ccc(C(=O)Nc2cc3cc(Cl)ccc3[nH]2)cc1COc1ccccc1Br 2784747 VZDAHXHENXGNAF-UHFFFAOYSA-N 485.765 6.424 0 50 JKAA Cc1ccc(C2=N/C(=C/c3ccc(OS(=O)(=O)c4ccc(Cl)cc4)c(Cl)c3)C(=O)O2)cc1 2813880 COZAUVXPDDWUEE-DEDYPNTBSA-N 488.348 5.414 0 50 JKAA C[C@H](NC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccccc1 2980490 NAGWITDHBMDOIA-KRWDZBQOSA-N 477.413 5.062 0 50 JKAA CCOc1ccc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2cc(Cl)ccc2OCC)cc1 3106255 RSXYSKUAMDRZAB-UHFFFAOYSA-N 473.356 6.295 0 50 JKAA CCOC(=O)c1c(NC(=O)C(C(F)(F)F)C(F)(F)F)sc(C(=O)Nc2ccccc2)c1C 3622225 HFOISKXWWYCINC-UHFFFAOYSA-N 482.402 5.165 0 50 JKAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 4542487 DECWPTMALFXWDM-AUAHOFGGSA-N 497.554 5.115 0 50 JKAA Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)CC1 9669125 UCLFJVIBIWBRJW-UHFFFAOYSA-N 492.019 5.245 0 50 JKAA COc1cccc(CCNC2CCN(c3ccc(NC(=O)c4ccc(C)cc4C)cc3)CC2)c1 11968600 CYBULTDJIYPFRA-UHFFFAOYSA-N 457.618 5.365 0 50 JKAA C/C=C(\C)CN1CCC(O)(c2ccc3oc(C(=O)N(C)Cc4ccc5ncccc5c4)cc3c2)CC1 12040656 QUWUAYBNQPAILO-IPBDZQFASA-N 483.612 5.503 0 50 JKAA Cc1scc(-c2nnc(SCC(=O)Nc3ccc(Cl)cn3)n2C)c1-c1ccccc1 13330596 MNRBIRNXZUGSPH-UHFFFAOYSA-N 455.996 5.298 0 50 JKAA COC(=O)c1ccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)cc1 14980911 PNRBAWGMSCBBIV-VWLOTQADSA-N 494.632 5.269 0 50 JKAA Cc1cc(=O)c(C(=O)N2CCCCCC2)c2n1-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 15008541 FSNASCJFBDQOTO-QHCPKHFHSA-N 485.074 6.267 0 50 JKAA COc1ccc(-c2cc(=O)oc3cc(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)ccc23)cc1 252548773 QKNZCSQZZUOFKJ-HSZRJFAPSA-N 495.572 5.704 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 253609224 IHOQNBAZWVTKFK-PFTHFIKUSA-N 488.756 9.174 0 50 JKAA CC(=O)O[C@@H]1[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1CC[C@@H]1[C@H]3CC[C@@H]([C@H](C)CCCC(C)C)[C@]3(C)CC[C@H]12 257350751 ZXMOVNUGIHNXOB-SNUVQDQQSA-N 488.753 7.581 0 50 JKAA COC(=O)[C@]12CC[C@H](C)[C@H](C)[C@@H]1C1=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C)CC2 257646325 YCBSMEKEDOHEQI-HORICODWSA-N 470.738 7.178 0 50 JKAA biogenic CCS[C@@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 309851539 AZQPSLVUJGSMNT-ZCCUTQAASA-N 494.653 5.213 0 50 JKAA Cc1ccc(Sc2ccc(N3CCN(C(=O)c4sc(N(C)C)nc4C)CC3)cc2)c(C)c1 1875343264 GURBHDCKVVFVFR-UHFFFAOYSA-N 466.676 5.248 0 50 JKAA Cc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)[nH]c(C(=O)OCc2ccccc2)c1C 639905 CYNZLUUUTZXXHF-UHFFFAOYSA-N 470.569 5.881 0 50 JKAA Nc1c(C(=O)N2CCc3ccccc3C2)sc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c12 804138 FOAHQQQSBUWVHE-UHFFFAOYSA-N 497.498 5.492 0 50 JKAA biogenic,in-vitro Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2cccc3ccccc23)C(Cl)(Cl)Cl)c1 836727 QLDGTJVOTMIGRN-IBGZPJMESA-N 466.821 5.561 0 50 JKAA CCOc1ccc2nc(S[C@@H]3CC(=O)N(c4ccccc4C(F)(F)F)C3=O)sc2c1 1103170 NNZDMQDSIYKRPP-MRXNPFEDSA-N 452.479 5.138 0 50 JKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 1151530 YCHAFPDQKJMERO-UHFFFAOYSA-N 482.671 5.815 0 50 JKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 1180513 FICNIDOTRDDILQ-UHFFFAOYSA-N 465.336 7.066 0 50 JKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cc1C 2079465 ABGFJSWFVWQZCR-UHFFFAOYSA-N 474.354 6.321 0 50 JKAA Cc1ccc(C)c(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccccc2)c1 2507688 NJTICZXIYSPTNP-UHFFFAOYSA-N 478.021 5.880 0 50 JKAA CCCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccccc2)c1 2861906 HZAFOFSUZIXBBP-AREMUKBSSA-N 453.538 5.944 0 50 JKAA COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)c(C)c1 9261980 YENRAIZBUNMLTQ-UHFFFAOYSA-N 479.433 5.345 0 50 JKAA CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccc(OC)cc1 9678567 IBKGQHKXHFGGMI-UHFFFAOYSA-N 465.604 5.136 0 50 JKAA CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cc(-c2ccccc2)nc2ccccc12 9840802 YPGMQWKSSZZRKY-UHFFFAOYSA-N 469.570 5.182 0 50 JKAA O=C(/C=C/c1ccccc1Cl)NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1 12034516 ZKILQUQLGFDGOH-BJMVGYQFSA-N 479.968 5.077 0 50 JKAA Cc1nn(C)c(Cl)c1CN1CCC2(CC1)C[C@@H]2C(=O)NCCC(c1ccccc1)c1ccccc1 12037462 IXHQZNHTEJYUAI-AREMUKBSSA-N 491.079 5.322 0 50 JKAA CCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccc(F)cc1 12311686 FPQZZXHRAVDBNB-BJKOFHAPSA-N 469.354 5.667 0 50 JKAA CCC(=O)N(CC[C@@H](Cc1ccccc1)[C@H]1CCOC(C)(C)C1)Cc1ccc(OC)c(OC)c1 12660747 ISYXBEVIZTZMNB-DQEYMECFSA-N 467.650 5.897 0 50 JKAA biogenic COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 13809763 ZJPBXEJZXFEEBX-GGAORHGYSA-N 469.766 6.353 0 50 JKAA CC[C@H](NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2)c1ccc(C(C)C)cc1 13959822 IXWFAAUSESOWRL-SUYMTMFCSA-N 485.470 5.727 0 50 JKAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)c3)nn12 16162665 VIVYPRBOVNZYGS-UHFFFAOYSA-N 498.395 6.543 0 50 JKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1OC 19912475 VOBPYNJULQQCMY-HYBUGGRVSA-N 465.347 5.709 0 50 JKAA COc1ccc(Cl)cc1-c1nnc(SCc2csc(-c3ccccc3Cl)n2)n1C 20427896 SBVXWZVWIJUZOF-UHFFFAOYSA-N 463.415 6.213 0 50 JKAA Cc1ncsc1/C=C1\CCC[C@@H]2C1=NN(C(=O)c1scnc1C)[C@@H]2c1scnc1C 20602240 PNIUCFHDIMNVIK-SAURNMNWSA-N 455.634 5.418 0 50 JKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1Br 25582618 LNUAZCUFRPLPJV-OFNKIYASSA-N 487.756 6.493 0 50 JKAA CCN(CC)CC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2ccc(Cl)cc2)c2ccccc21 31880491 SSMPVWCSQTZZNU-MUUNZHRXSA-N 462.037 5.752 0 50 JKAA COC(=O)CN[C@H](c1ccccc1Cl)c1cc(Br)ccc1NC(=O)c1ccccc1 36003757 BIWIBLSGNJQCGW-JOCHJYFZSA-N 487.781 5.207 0 50 JKAA CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1 73277269 DWVJASHDNJMDNH-UHFFFAOYSA-N 461.543 5.336 0 50 JKAA in-vitro O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1cccc(Br)c1 101360567 LIKKPYHHTRGSFE-LIOHBJMPSA-N 482.377 5.873 0 50 JKAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@]3(c3ccccc3)C2=O)cc1 239338967 LMVBGQWMUPPPGU-CKIYMEHHSA-N 490.559 5.458 0 50 JKAA Cn1cnnc1SCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 253392378 OKRZBZMSOPAIGV-RHROFGQESA-N 479.556 5.009 0 50 JKAA CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(OCC(C)C)cc1)c1cn(C(C)C)c3cccc(c13)N2 263586729 XFRFWOXSMUYKNH-VWLOTQADSA-N 457.574 5.457 0 50 JKAA biogenic C[C@@H](CCC(=O)NCc1ccccn1)[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 334162219 PZIMRCURBIMAQI-KFFCRZGSSA-N 482.709 5.105 0 50 JKAA CCOc1ccc([C@@H]2C[C@@H]2C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(OCC)c(F)c2)cc1 1775964946 NASXFFMZELCOEU-UIOOFZCWSA-N 499.586 5.896 0 50 JKAA O=C(NCc1ccc2cccnc2c1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302587 XFLBHRDKVNUQKS-SANMLTNESA-N 483.443 5.739 0 50 JKAA O=C([C@H](CC1CCCCC1)c1ccccc1)N1CCCC[C@@H]1Cc1cn(-c2cccnc2)nn1 1875338049 MPSJLRBWLAZEGM-XNMGPUDCSA-N 457.622 5.340 0 50 JKAA O=C([C@H]1CCC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1)N1CCc2cc(Cl)cc(Cl)c2C1 1875346632 JXKMQODIIQGFGS-HOFKKMOUSA-N 493.434 6.058 0 50 JKAA O=C(NC[C@H]1CC(c2ccc3c(c2)CCO3)=NO1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 2325853418 OWRGDSAZQDOXCZ-FAFXCUDASA-N 471.601 5.404 0 50 JKAA CCN1CCC[C@@H](CNC(=O)c2cc(/C=C/c3cccc(C)c3)nc3ccc(Br)cc23)C1 2325855638 IXFKXKOLFKCLBH-ZUURVNMSSA-N 492.461 5.938 0 50 JKAA CO[C@@H](C(=O)Nc1cccc2c(NC(=O)[C@H](OC)c3ccccc3)cccc12)c1ccccc1 973027 PPABTXXGRIUTBU-CLJLJLNGSA-N 454.526 5.492 0 50 JKAA CCc1cccc(C)c1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1119649 LAFHVLUPCFEWAQ-UHFFFAOYSA-N 487.419 5.154 0 50 JKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1F 1300289 NPNGPMFWHBGMNY-UHFFFAOYSA-N 498.381 5.270 0 50 JKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1ncnc2sc(C)c(C)c12 1803384 BWCMKCVTIDMAGD-UHFFFAOYSA-N 469.613 5.554 0 50 JKAA O=c1c2c3c(sc2nc(SCc2c(F)cccc2Cl)n1-c1ccc(Cl)cc1)CCCC3 1807497 YNUGWOUXKZTYEW-UHFFFAOYSA-N 491.440 7.064 0 50 JKAA Cc1ccc(-c2csc3ncnc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c23)cc1C 2087952 MNGCJNMRXZMWNP-UHFFFAOYSA-N 468.548 6.321 0 50 JKAA O=C(NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1)c1cc2ccccc2o1 2860883 MXFVEBQRPNSSIZ-UHFFFAOYSA-N 463.518 6.521 0 50 JKAA O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 2937150 CGJDBGWWKWPHJI-UHFFFAOYSA-N 486.799 6.882 0 50 JKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)cc1Br 2972771 FMBBAQVUURQWSR-UHFFFAOYSA-N 471.738 6.562 0 50 JKAA O=C(c1cccc(F)c1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 12195238 LATMWVWMFCMKRI-UHFFFAOYSA-N 474.576 5.042 0 50 JKAA Cc1cc(Cl)ccc1O[C@@H](C)c1nnc(SCc2cccc(Br)c2)n1C 14089398 GLPNQVLZGNKNTI-ZDUSSCGKSA-N 452.805 5.972 0 50 JKAA Cc1nc(CC(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cs1 14998773 JZDVINIEDKTVOK-UHFFFAOYSA-N 475.589 5.379 0 50 JKAA Cc1cc(C)c(C(=O)/C(=C/c2ccc(I)cc2)c2ccccc2)c(=O)[nH]1 16662514 XUFPKUAREHEOHJ-CPNJWEJPSA-N 455.295 5.020 0 50 JKAA 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)(C)[C@@H]3CC[C@]12C 28770370 PYXFVCFISTUSOO-HWJAFUEDSA-N 460.743 6.501 0 50 JKAA biogenic Brc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccccc1)O2 36372935 WPYSAYANMIHQSO-AZGAKELHSA-N 455.355 6.845 0 50 JKAA CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 239425759 VFKPURSRIUGYQI-IEOSBIPESA-N 493.047 5.727 0 50 JKAA C[C@H]1CCCC(=O)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc2c(c1)OCO2)CC(=O)O3 254741030 CINYCWKQJMPHMI-JXFKEZNVSA-N 492.524 5.044 0 50 JKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccc(F)c(Cl)c3)C2=C1O 888089723 BAMDGNSQAKNGGV-HSZRJFAPSA-N 465.956 6.330 0 50 JKAA O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1875316306 HTGPDHDKGWPZCO-UHFFFAOYSA-N 462.781 5.135 0 50 JKAA Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)cc1C 2325703138 MBAZCEWFVUIGBO-UHFFFAOYSA-N 491.543 5.561 0 50 JKAA Clc1ccc([C@@H]2C[C@H](c3ccc(I)cc3)Nc3ncnn32)c(Cl)c1 633969 BUEMMNABSZLGJH-CVEARBPZSA-N 471.129 5.336 0 50 JKAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12 679989 IDYIXKVJHJKYRD-UHFFFAOYSA-N 462.527 5.328 0 50 JKAA COc1ccc(NC(=O)CSc2nnc(-c3cccc(Br)c3)n2-c2ccccc2)cc1 996989 NICQUXMGYLJHGP-UHFFFAOYSA-N 495.402 5.436 0 50 JKAA COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2OC)cc1Br 1064682 CYFLRPAEGCCVCF-UHFFFAOYSA-N 453.292 5.527 0 50 JKAA O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1119565 XRDYYYOOSUERRE-UHFFFAOYSA-N 491.805 5.248 0 50 JKAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)/C(=C/c1ccccc1)c1ccccc1 1135385 CBRXFYYDNWLPAE-HKOYGPOVSA-N 478.548 6.135 0 50 JKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O 1139606 SHFVSBZOKCYGDN-LJQANCHMSA-N 454.617 5.081 0 50 JKAA CCN(CC)C(=O)c1sc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(C(=O)OC)c1C 1218591 NOAXUGOBBJTXTH-JOCHJYFZSA-N 496.654 5.797 0 50 JKAA COC(=O)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN23)cc1 1307506 JEJXVHISISWCOK-NQIIRXRSSA-N 453.292 5.071 0 50 JKAA CCCCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1Br)Nc1ccccc1-2 2085805 JYZMPVRODUDPBT-LJQANCHMSA-N 473.396 5.705 0 50 JKAA O=C1S/C(=C\c2cc(Br)cc(Cl)c2O)C(=O)N1Cc1ccc(Cl)cc1 2162053 RRZNJECPGVVFTD-NSIKDUERSA-N 459.148 5.698 0 50 JKAA O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nc(-c2ccc(-c3ccccc3)cc2)cs1 2197014 GZWKVXMYRZNBBA-UHFFFAOYSA-N 450.346 7.557 0 50 JKAA O=C(COc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1)c1ccc(Br)cc1 2552230 MXQCNPGIEBSQFA-UHFFFAOYSA-N 453.263 5.623 0 50 JKAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc(OCc3ccccc3)c2)N1Cc1ccccc1 2859367 HYYWGWFVJRYHDW-MUUNZHRXSA-N 491.518 6.257 0 50 JKAA CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)c1ccc(Br)cc1 2872181 TZXKTLJVKGIRDS-UHFFFAOYSA-N 460.397 5.231 0 50 JKAA O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccccc1Oc1ccccc1 2876354 FRTRFTGDWKBBON-UHFFFAOYSA-N 450.560 5.342 0 50 JKAA Cc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1 2886894 JHCQYKLHMKCFNW-UHFFFAOYSA-N 487.507 5.761 0 50 JKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 4261773 UVZUFUGNHDDLRQ-LLHZKFLPSA-N 490.772 9.253 0 50 JKAA biogenic,in-vitro COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)cc1 9487369 QBFLERNJGAIGSN-BJKOFHAPSA-N 488.906 5.070 0 50 JKAA O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CC12CCN(Cc1c[nH]nc1-c1ccccc1)CC2 11789690 DVOJCDQCOPDZJD-QFIPXVFZSA-N 468.523 5.014 0 50 JKAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc(Cl)cc3)CC2)N(C)C(=O)CC(C)C)c1 11909688 FESQJAOLISUUFP-RUZDIDTESA-N 471.041 5.317 0 50 JKAA O=C(NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 12037426 ZMBMTGHQINMDCM-UHFFFAOYSA-N 495.583 5.691 0 50 JKAA COCCN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 14978628 SHAJYIPCPDRMDD-GLKAZLEZSA-N 483.656 5.093 0 50 JKAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N2CCCCCC2)C1 14980309 BKWARHSPVCTDME-OAQYLSRUSA-N 464.606 5.096 0 50 JKAA O=C(c1ccc2[nH]ccc2c1)N1CCC[C@@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 15000539 QZNCUWCVUOYEMR-JOCHJYFZSA-N 477.543 5.846 0 50 JKAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccccc2-c2ccco2)CC1 15067643 NVJTWDLZONWOAT-LJAQVGFWSA-N 479.624 5.937 0 50 JKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccccc1C(F)(F)F)C2 39420916 MGFBVOUVRKQFCG-UHFFFAOYSA-N 456.489 6.082 0 50 JKAA Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1 239030872 CMJIHECBGHQJOF-FTBPSBKWSA-N 452.554 5.629 0 50 JKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257356227 GXZZYWJQQLFOLH-LZEAODIUSA-N 498.836 9.576 0 50 JKAA CCCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)c(O)c2ccccc21 299738231 LHYDYCRHEPPAHI-UHFFFAOYSA-N 477.586 5.672 0 50 JKAA COc1cccc2cc([C@@H]3CC(c4cccc(Cl)c4)=NN3C(=O)CCCC(=O)O)c(Cl)nc12 328597468 HPAQFCRSNXXXCU-IBGZPJMESA-N 486.355 5.483 0 50 JKAA C1=CN2Cc3cccc(c3)CN3C=CC(=NCc4ccc(cc4)CN=C1c1ccccc12)c1ccccc13 334159151 HZWVJPDDZQOYGA-UHFFFAOYSA-N 492.626 7.046 0 50 JKAA in-vitro O=C(O)[C@H]1CS[C@@H](c2ccccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527919 GUZHZPXRBVDHRG-PKTZIBPZSA-N 465.958 5.790 0 50 JKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)N[C@@H](C)c2ccccc2)cc1 1775975762 LAHREUMWOUXFJJ-TWRBBEJXSA-N 493.651 6.945 0 50 JKAA CN(Cc1ccccc1)c1ccc(NC(=O)/C=C/c2ccc(I)o2)cc1 1875304058 YKXKSNRMBLVQLH-WYMLVPIESA-N 458.299 5.173 0 50 JKAA O=C1O[C@@H](C(=O)Nc2cc(Cl)ccc2OCCC2CCCCC2)Cc2cc(Cl)ccc21 1875342944 AOMPSHWRCWAHCB-JOCHJYFZSA-N 462.373 6.063 0 50 JKAA COc1ccc2cc(-c3nc([C@@H]4CCCO4)nn3C(c3ccccc3)c3ccccc3)[nH]c2n1 1875349457 XVNKBXCQGXLRJK-QFIPXVFZSA-N 451.530 5.319 0 50 JKAA Cc1ccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c(C)c1 836774 CZORSUPTHQRDCU-INIZCTEOSA-N 465.233 5.370 0 50 JKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc1OC 1068361 RXTWSNBLCDSISE-HNNXBMFYSA-N 492.373 5.568 0 50 JKAA Cc1cccc(OCC(=O)Nc2cccc3c(NC(=O)COc4cccc(C)c4)cccc23)c1 1172453 GOZLXTGBKJEALE-UHFFFAOYSA-N 454.526 5.492 0 50 JKAA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc5ccccc45)cc3n2)cc1 1177819 CTJMIMSUMUPCMJ-UHFFFAOYSA-N 467.554 5.018 0 50 JKAA Cc1ccc(C)c(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 1194067 UPTSPUCOOQGMRM-UHFFFAOYSA-N 462.493 5.156 0 50 JKAA CCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(OCC)c1OCC 1218924 ZUMSHAJKJUACDD-UHFFFAOYSA-N 481.936 5.992 0 50 JKAA Cc1cccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccccc2)c1 1438917 MWKBDCCBEMWTQQ-UHFFFAOYSA-N 463.994 5.572 0 50 JKAA C[C@H](Sc1ncnc2sc(-c3ccccc3)cc12)C(=O)Nc1cc(Cl)ccc1Cl 1789803 VOCXWXRQLIZHJE-LBPRGKRZSA-N 460.411 6.784 0 50 JKAA Cc1ccc(-c2cc(C(=O)N3CCc4ccccc43)c3cc(Br)ccc3n2)cc1C 2105637 LGIYGDADWQTJLM-UHFFFAOYSA-N 457.371 6.484 0 50 JKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2 2841253 NHIISIRIGPSEMK-UHFFFAOYSA-N 456.567 6.293 0 50 JKAA Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cccc1-c1nc2ccccc2s1 2847985 PSGFSIWYJZCDTN-UHFFFAOYSA-N 479.630 7.066 0 50 JKAA CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4Br)c3)nc2c1 2856350 XAFQUPKVWNVLNM-UHFFFAOYSA-N 494.414 6.508 0 50 JKAA CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 2868071 WCZSNTPTBSHGON-UHFFFAOYSA-N 474.941 5.839 0 50 JKAA Fc1cccc(Cl)c1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 3461411 BMWPTJLDNHATMK-OAQYLSRUSA-N 450.926 6.127 0 50 JKAA O[C@H]1[C@@H](Cc2ccccc2)[C@@H](Cc2ccccc2)[C@@H](Cc2ccccc2)[C@@H](Cc2ccccc2)[C@H]1O 4565605 GHVYWPLJWNNPKE-SSUIJILCSA-N 476.660 6.157 0 50 JKAA CCc1ccc(NC(=O)C2CCN(c3cc(C)nc4c(-c5ccc(Cl)cc5)c(C)nn34)CC2)cc1 8598253 AKWFTBYXCCVZHJ-UHFFFAOYSA-N 488.035 6.084 0 50 JKAA O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1cccc(C(F)(F)F)c1 9330963 SHCFWEGTBISWOX-UHFFFAOYSA-N 472.901 5.193 0 50 JKAA CC1(C)C[C@@H](NCc2cc3cc4c(cc3n(Cc3cccc(C(F)(F)F)c3)c2=O)CCC4)CCO1 12191662 CIIDQJQTPIHCAB-DEOSSOPVSA-N 484.562 5.605 0 50 JKAA Cc1cc(=O)c(C(=O)N(C)C)c2n1-c1cc(C(F)(F)F)ccc1S[C@H](c1ccccc1)C2 12217315 NLTXWIQEALOGKC-NRFANRHFSA-N 458.505 5.256 0 50 JKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C 13298265 UMRPOGLIBDXFNK-ZYGITSNFSA-N 468.766 8.740 0 50 JKAA biogenic,in-vitro Cc1c(C(=O)N(Cc2ccc(OC[C@H]3CCOC3)cc2)Cc2cccnc2)[nH]c2ccc(Cl)cc12 14975326 BKGMMALMAGDMAG-QFIPXVFZSA-N 490.003 5.783 0 50 JKAA COc1ccc(CN2C(=O)CC[C@@H]3CN(CCC4=C(C)CCCC4(C)C)CC[C@@H]32)cc1OC 14998984 NGNGKNPMXQNOSU-VWNXMTODSA-N 454.655 5.433 0 50 JKAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2ccc(-c3ccccc3)nc2N(C)Cc2ccccc2)C1 15006584 AQQYOSAJXVQKGP-VWLOTQADSA-N 484.644 5.106 0 50 JKAA COc1cc(OC)c(C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1Br 19320401 HSQJNLVMZSZAKG-UHFFFAOYSA-N 467.407 5.483 0 50 JKAA O=C(CSC1=N/C(=C/c2ccc(F)cc2)C(=O)N1c1ccccc1)c1ccc(Cl)cc1 19800098 YERYNGYMAYPZIV-KGENOOAVSA-N 450.922 5.839 0 50 JKAA Cc1cc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)nn1Cc1ccc(Cl)cc1Cl 20616376 CEGFCRQVSIGNKX-UHFFFAOYSA-N 488.322 5.766 0 50 JKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 25582467 IVAVEEJWAYWDBL-WXVAWEFUSA-N 460.530 5.353 0 50 JKAA c1ccc([C@@H]2COC(c3cccc4c3oc3c(C5=N[C@H](c6ccccc6)CO5)cccc34)=N2)cc1 34544831 YNAUPJHAAOZVLV-UIOOFZCWSA-N 458.517 6.622 0 50 JKAA Clc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc4c(c3)OCO4)n2)cc1 35325057 PHEFJUVDAXHAHD-IBGZPJMESA-N 465.987 6.609 0 50 JKAA CC(C)Cn1c(=O)c([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc2ccccc21 253407557 JYTBCMHXDJDBRL-OAQYLSRUSA-N 467.521 5.035 0 50 JKAA biogenic CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(Br)ccc2OC)cc1 253613361 KABUFLXPVRLQGO-DHLKQENFSA-N 463.375 6.262 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@H]2[C@H]1OC(C)=O 257359388 ZXMOVNUGIHNXOB-FNOHLHJKSA-N 488.753 7.581 0 50 JKAA Cc1ccc(N2C[C@@H](c3nc4ccccc4n3CCN(c3ccccc3)C(C)C)CC2=O)c(C)c1 334161373 ANJXATGAAUFYFK-DEOSSOPVSA-N 466.629 6.089 0 50 JKAA O=C(N=c1nc(-c2ccccc2C(F)(F)F)[nH]s1)c1cc(Cl)cc(Br)c1 1875303632 GLUJFXYFJVNNNR-UHFFFAOYSA-N 462.678 5.314 0 50 JKAA COc1cc(-c2nc(-c3ccccc3Br)nn2CCOC(C)C)cc2c1O[C@H](C)C2 1875347526 OQYCVLBHDAHVPE-OAHLLOKOSA-N 472.383 5.132 0 50 JKAA COc1ccc(-c2csc(CNc3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)n2)cc1 1875356652 OUVKEHFGOAXZFC-UHFFFAOYSA-N 473.480 5.863 0 50 JKAA COc1ccccc1COc1cccc(NC(=O)Nc2ccc(Cl)cc2-c2ccccc2)c1C 1875359612 KWWGDMXXQPDGMP-UHFFFAOYSA-N 472.972 7.547 0 50 JKAA O=C(Nc1c(C(=O)Nc2ccc(Cl)cc2)cnn1-c1ccccc1)c1ccccc1Cl 1188336 DNDMYDBVMLXXGH-UHFFFAOYSA-N 451.313 5.684 0 50 JKAA CC(C)(C)c1ccc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1760161 DFXTTWUPWMTEDG-UHFFFAOYSA-N 477.004 6.110 0 50 JKAA CCCCCCOC(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 2062892 AAIIHKACPPHAIB-UHFFFAOYSA-N 489.182 6.838 0 50 JKAA COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCCCCCCCC2 2103182 BHUURWAJBJIREH-UHFFFAOYSA-N 498.472 7.078 0 50 JKAA O=C(c1ccc(Br)cc1)N(Cc1ccc(Cl)cc1Cl)c1cccc(Cl)c1 2495347 XZOVKWYBMRUVJN-UHFFFAOYSA-N 469.593 7.256 0 50 JKAA COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 2825043 CKVVVZAIQLEDAR-UDWIEESQSA-N 454.309 5.926 0 50 JKAA CCCCCCC(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3137316 IMBRNIPJHNWRGW-GOSISDBHSA-N 460.858 5.909 0 50 JKAA Cc1cccc(C)c1OCC(=O)Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3655426 MFAFXLNAQAOEBD-UHFFFAOYSA-N 478.342 6.061 0 50 JKAA O=C1N(Cc2ccccc2)C(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)N1Cc1ccccc1 4991002 CSJKONBGSNIAHW-UHFFFAOYSA-N 488.587 5.649 0 50 JKAA Cc1ccc(C2=NN(c3nc(-c4ccc(C)c(C)c4)cs3)[C@H](c3ccc(Cl)cc3)C2)cc1 8443319 RZSGOXRGCRMNHZ-SANMLTNESA-N 458.030 7.744 0 50 JKAA O=C(NCCc1cccc(F)c1)c1cc2cc(C3(O)CCN(C/C=C/c4ccco4)CC3)ccc2o1 12134793 JULOMMDKLDNUFU-QHHAFSJGSA-N 488.559 5.134 0 50 JKAA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C2Cc3ccccc3C2)CC1 12152591 OONQAOBBFTWKAN-HKBQPEDESA-N 469.673 5.021 0 50 JKAA O=C(c1ccc(F)cc1)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccccc3)=NN12 13616393 JXNWIJMOCNBXED-OFNKIYASSA-N 451.295 5.341 0 50 JKAA CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1 13839742 UKHRBBLEQRQUEC-UHFFFAOYSA-N 466.006 5.724 0 50 JKAA Clc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN32)c1 19881086 WJRCSDSEKBVLBU-IFMALSPDSA-N 474.185 6.998 0 50 JKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 19893818 FISIBNOJFJUBPJ-VWNXMTODSA-N 483.793 6.744 0 50 JKAA COc1cc(Cl)c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl 19942820 DWGLPFNOXVITGS-UHFFFAOYSA-N 491.440 5.098 0 50 JKAA CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O 25783998 OYXZPXVCRAAKCM-SANMLTNESA-N 497.595 5.244 0 50 JKAA in-vitro CCN(CC)CC[C@@]1(c2ccccc2)CN(N(C)Cc2cccc(OC)c2Cl)c2ccccc21 31518884 PHGQOXNHZGZZQS-LJAQVGFWSA-N 478.080 6.234 0 50 JKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)C1 100607960 GFEIGPCFLRGGCC-KSFYIVLOSA-N 467.532 5.821 0 50 JKAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4C[C@@]5(C)C[C@H]4CC(C)(C)C5)c3N2)c1 239425848 VJHBEKOTILEWGL-YBNJHJSASA-N 476.543 5.593 0 50 JKAA O=C1C[C@@H](c2cc3ccccc3nc2N2CCOCC2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263588767 YDHYORFPSGXBJV-QHCPKHFHSA-N 488.591 5.549 0 50 JKAA COc1ccc([C@H](NC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)C(C)C)cc1OC 886025705 VUKYGCWKRDSUIU-HJHRPTCCSA-N 467.654 5.006 0 50 JKAA CC(=O)[C@@H]1[C@H](c2ccccc2)c2c(C)nc3sc(C(=O)Nc4ccc(C)cc4)c(N)c3c2C[C@]1(C)O 1857795499 LHDNQFNJDIHJRY-AAEPNQCFSA-N 499.636 5.392 0 50 JKAA CN(C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)[C@H](c1ccc(Cl)cc1)c1cnccn1 1875346486 FKCDRCJFNKJWJS-HSZRJFAPSA-N 466.025 6.292 0 50 JKAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)cc1 674242 FMWDKVUELQBQNI-UHFFFAOYSA-N 495.384 5.210 0 50 JKAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3N2)c1 884192 AQBZFZDESRZZQR-FPOVZHCZSA-N 456.468 5.145 0 50 JKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1Br 1174628 CUZZEMKJLGHZAY-UHFFFAOYSA-N 498.402 5.227 0 50 JKAA CCC(C)(C)c1ccc(OCCCCNC(=O)c2ccc3ccccc3c2O)c(C(C)(C)CC)c1 1609166 DHEJKONKJWLHGP-UHFFFAOYSA-N 475.673 7.510 0 50 JKAA CCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)sc(C)c1C 2086569 GREJQWBDLMQMOI-UHFFFAOYSA-N 474.538 5.738 0 50 JKAA Cc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(C)c(C)c4)c(C)s3)c3ccccc3n2)s1 2112190 BNKGZNZWNUPFRX-UHFFFAOYSA-N 469.635 7.573 0 50 JKAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)cc1Cl 2285142 VNZKZQFGNVTSOZ-UHFFFAOYSA-N 455.898 5.423 0 50 JKAA COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc3ccccc3c2=O)cc1 2349205 CSAZETONFZOEJP-UHFFFAOYSA-N 465.962 5.087 0 50 JKAA c1csc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)s5)s4)s3)s2)c1 2509481 KUJYDIFFRDAYDH-UHFFFAOYSA-N 494.778 10.391 0 50 JKAA in-vitro O=C(NC(c1ccccc1)c1ccccc1)c1ccccc1C(=O)NC(c1ccccc1)c1ccccc1 2753082 BYDUOIUZGGCSNE-UHFFFAOYSA-N 496.610 6.725 0 50 JKAA C[C@H]1CCc2cc(F)ccc2N1C(=O)c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12 2781058 KNZIFZIYBRJBAK-ZDUSSCGKSA-N 454.427 5.594 0 50 JKAA CCOC(=O)c1c(NC(=O)CSc2nccc(-c3cccs3)n2)sc2c1CC[C@@H](CC)C2 2805513 YVKIRRWZRIPCKU-CQSZACIVSA-N 487.672 5.689 0 50 JKAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1cc(Cl)c(Cl)cc1Cl 2866357 JATUHVGOWJPKMT-UHFFFAOYSA-N 476.596 5.358 0 50 JKAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2 2994812 AZVQDQSFUGHWHW-UHFFFAOYSA-N 453.361 5.156 0 50 JKAA CCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCC)c3ccccc3n2)nc2ccccc12 4256964 ZVTKZSFDOBPADF-UHFFFAOYSA-N 484.596 7.144 0 50 JKAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(-c3ccccc3)cc2)cc1 12247456 BERKIIHSLOSOAN-UHFFFAOYSA-N 450.582 6.626 0 50 JKAA C/C=C(\C)CN1CCC(c2nnc(SCc3cccc(F)c3)n2-c2cccc(OC)c2)CC1 12512569 ISDNMSYJYYJQFL-RMOCHZDMSA-N 466.626 5.853 0 50 JKAA O=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)NCc1ccccc1F 14963491 WZWGHWXAXSATKG-UHFFFAOYSA-N 490.600 5.235 0 50 JKAA Cn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(OC2CCCC2)cc1 20427754 IUNJLAZYJVJMKG-UHFFFAOYSA-N 465.604 5.144 0 50 JKAA CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 20573246 HOCUFTGHGLVUDN-UHFFFAOYSA-N 465.644 5.590 0 50 JKAA CC(=O)Nc1nc(-c2ccccc2)c(Sc2sc(NC(C)=O)nc2-c2ccccc2)s1 22342989 BHCZYMHDEWGFDW-UHFFFAOYSA-N 466.613 6.002 0 50 JKAA O=C(OCC1c2ccccc2-c2ccccc21)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1 39959778 HCHUJZOMVHQOQO-UHFFFAOYSA-N 461.945 5.707 0 50 JKAA CCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sccc3CCCCCC)s2)s1 43199403 MLDVGCCQHBDHDR-UHFFFAOYSA-N 498.848 11.179 0 50 JKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H](CO)[C@@H]([C@]3(C)CC[C@@H](OC(C)(C)C)C[C@H]3O)CC[C@H]12 248271595 QFWWBUVZEIEDDX-KHWQALDYSA-N 450.748 6.845 0 50 JKAA COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccc(Cl)cc3)C2)cc1OC 253426638 HYVWGNLSAZNERP-NRFANRHFSA-N 470.978 5.206 0 50 JKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)CC(=O)[C@@]32C)C1 257349292 NBQNTITVZWMVQL-YVZPUJCHSA-N 468.722 7.551 0 50 JKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3C[C@@H]3O[C@]4(CC[C@H](C)CN4C(C)=O)[C@H](C)[C@@H]32)C1 1772492113 XBYGONLLFUVZNC-SKTITBOVSA-N 499.736 6.197 0 50 JKAA COc1cccc([C@@H]2[C@H](C(=O)N(CC3CC3)c3ccc(Cl)c(Cl)c3)CC(=O)N2C2CC2)c1 1875346842 NRJOKIFUWJHNIS-HYBUGGRVSA-N 473.400 5.497 0 50 JKAA COC(C)(C)CCCCc1nc(-c2cccc(COc3ccccc3)c2)nn1-c1ccnc(F)c1 1875348029 GJQUENNSTTZJSA-UHFFFAOYSA-N 474.580 6.185 0 50 JKAA C[C@@H](NC(=O)c1cc2c(Br)ccc(Cl)c2[nH]1)[C@H](O)c1ccc(Br)cc1 2325851232 SQHROMKATQJIKE-XLFHBGCDSA-N 486.591 5.198 0 50 JKAA