smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NC[C@H]1CCCO1 8811418 QVHBBLZHCUIYLW-CQSZACIVSA-N 455.558 0.441 0 10 JCAE O=C(O)C[C@@H](SCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)O 9580830 QEKQGSIBICENOA-GFCCVEGCSA-N 466.921 0.961 0 10 JCAE CN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9994364 BCHLYRSZIPWJHK-UHFFFAOYSA-N 476.449 0.238 0 10 JCAE COC(=O)Cn1/c(=N\C(=O)C2CCN(S(C)(=O)=O)CC2)sc2c(OC)ccc(OC)c21 13789474 GLPAXXPTOIOSDS-FMQUCBEESA-N 471.557 0.992 0 10 JCAE COCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)/C=C/c1ccc(OC)c(OC)c1 14640234 ABWMPZTUZFESST-ZKKXHLJNSA-N 465.528 0.498 0 10 JCAE Cc1ccc(N2C[C@H](c3nnc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)s3)CC2=O)cc1 20367562 UDBKPSOLOWUGPC-CYBMUJFWSA-N 494.537 0.753 0 10 JCAE NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1 96395674 PVLCXEPRLYJADR-UHFFFAOYSA-N 456.532 0.280 0 10 JCAE CN1CCN(C(=O)c2ccc(NC(=O)C(=O)NCCS(=O)(=O)c3ccccc3)cc2)CC1 516345166 BFMYKIYCHXJBQY-UHFFFAOYSA-N 458.540 0.603 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1 524334574 BQOSFZSWCLFCNH-UHFFFAOYSA-N 479.584 0.296 0 10 JCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2c3c(nn2[C@@H]2CCS(=O)(=O)C2)CCC3)cc1 585188740 MXHJLZFGNKDJMB-CQSZACIVSA-N 466.541 0.809 0 10 JCAE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)C(=O)NCCCN3CCCS3(=O)=O)cc2)C1 587981887 YNPRGLDDSOBWLD-MRXNPFEDSA-N 486.616 0.588 0 10 JCAE COc1ccc(CN2CCN(C(=O)[C@@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)c(OC)c1OC 621632491 BVLUOINXTHFWCK-HXUWFJFHSA-N 490.601 0.537 0 10 JCAE C[C@@H](O)[C@H]1C(=O)N2[C@@H]1[C@@H](C)[C@H](S[C@@H]1CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C1)[C@H]2C(=O)O 1083818346 GNCDHYHYNSAATA-IGJAXWNNSA-N 477.539 0.466 0 10 JCAE C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCS(=O)(=O)N3CCCC3)cc2)C[C@H](C)O1 1134191938 FOLLWDVELXBGQP-HOTGVXAUSA-N 459.590 0.640 0 10 JCAE CN(C)CCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)[C@H]1CCS(=O)(=O)C1 1137189036 CNTGQTHPKROKOH-ROUUACIJSA-N 457.618 0.665 0 10 JCAE COc1cc(OC)cc(N2CC[C@@H](NC(=O)[C@@H](C)NS(=O)(=O)c3cnn(C)c3)C2=O)c1 1149249150 GOFPZNRILKQJHE-SJKOYZFVSA-N 451.505 0.026 0 10 JCAE CS(=O)(=O)CC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCO[C@@H]2COCC[C@@H]21 1179012072 CLTSHTCTVNZUNW-VKVGNIPASA-N 472.585 0.396 0 10 JCAE CN(C)CCn1cc(NC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1=O 1183124569 GKGICYFQQYQPOU-UHFFFAOYSA-N 450.517 0.488 0 10 JCAE COc1cc(OC)cc(N2CC[C@@H](N(C)S(=O)(=O)CCCN3CCN(C)CC3)C2=O)c1 1187862628 CGOLYILOLRDQQQ-HXUWFJFHSA-N 454.593 0.708 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CC[C@@H](N2CCOCC2)C(F)(F)F)CC1 1286866053 WNIIVJAATQILQV-DLBZAZTESA-N 487.527 0.941 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(-c4cnccn4)n3CCOCCCO)C[C@H]2C)CC1 1286887030 MDZFFMSYENWCPQ-YLJYHZDGSA-N 458.567 0.123 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCc2cnn(C)c2)C1 1286920864 DWCAZMMGFAGYQC-NVXWUHKLSA-N 466.612 0.607 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(-c2cc(-c3ccccc3)on2)n1CCNS(C)(=O)=O 1291190727 BWOYIBKMSPREEP-AWEZNQCLSA-N 459.532 0.816 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CC2(S(C)(=O)=O)CC2)CCN1CC(F)(F)F 1291240548 CJAAMYMQTISKCT-CHWSQXEVSA-N 464.514 0.879 0 10 JCAE CC[C@H](C)[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1)OC 1291418655 AOLKINDFKPXDDZ-JYJNAYRXSA-N 463.626 0.323 0 10 JCAE CC[C@@H](C)c1nnc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1Cc1ccc(F)cn1 1291642670 BRYZSGFMLMTVGK-CQSZACIVSA-N 457.514 0.841 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(c3cnccn3)CC2)n1CC(=O)NCC1CC1 1292121683 DYCZFWMPJHHSSC-UHFFFAOYSA-N 455.567 0.839 0 10 JCAE CCCC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)(C)C)C(=O)N1CC(n2cc(C(=O)OC)nn2)C1 1296188699 DDRYQIDQVXCQBP-DZGCQCFKSA-N 450.540 0.674 0 10 JCAE CCNC(=O)C1(Cn2c(N3CC[C@H](S(C)(=O)=O)C3)nnc2[C@]2(OCC)CCOC2)CCC1 1296267019 DOQZJIPEOKWHFM-KKSFZXQISA-N 469.608 0.860 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2CCOc2cccc(F)c2)CC1 1296282134 GDYQFKBRXHCMBM-UHFFFAOYSA-N 473.553 0.990 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2ccc([C@@H](C)O)cc2)CC1 1296290345 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0.630 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1CCCC(=O)N(C)C 1360233175 FTCFFENMWJTADV-UHFFFAOYSA-N 462.599 0.029 0 10 JCAE CC1(C)CN(CCn2c([C@H]3CCOC3)nnc2N2CCCN(S(C)(=O)=O)CC2)CCO1 1360829978 CFUHZDYADGMWIA-KRWDZBQOSA-N 456.613 0.365 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)N3CCO[C@H](C(=O)NC)C3)c2c1 1447551833 AVXINKRIPVTRJN-KRWDZBQOSA-N 450.517 0.558 0 10 JCAE CO[C@@H]1COCC[C@@H]1CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 1450135286 FYSMUCUIFQMCDC-IEBWSBKVSA-N 453.561 0.467 0 10 JCAE CCOC(=O)[C@H]1CCCN(C(=O)CN(C)[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1 1473136683 DHDUJTSKLKMKHU-CABCVRRESA-N 454.549 0.395 0 10 JCAE Cc1cc(OCCN2CCNC2=O)ccc1NC(=O)N1CCN(S(=O)(=O)N(C)C)CC1 1476480903 FLRBDEJDOFECRP-UHFFFAOYSA-N 454.553 0.355 0 10 JCAE Cc1nnc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(C(=O)N3CCOCC3)CC2)s1 1492769501 BMWXNGMZKSCIGY-UHFFFAOYSA-N 463.568 0.199 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2[C@H]2C[C@H]2C)C[C@@H](C)O1 1493378402 DANOCIZPAHOYHT-ZBRFXRBCSA-N 456.613 0.737 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCO[C@@H](C(F)(F)F)C2)n1CC(=O)N1CCOCC1 1497086937 HUODDKTWJNOWKH-CQSZACIVSA-N 462.473 0.823 0 10 JCAE CCN1CCN([C@@H](C)Cn2c(Cc3cccnc3)nnc2N2CCO[C@@H](C(=O)NC)C2)CC1 1502315029 FTKLXVZLOBLCGO-AZUAARDMSA-N 456.595 0.241 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H]2CSCCS2)CC1 1502420753 BHIRLUWCGQTPHV-HNNXBMFYSA-N 455.654 0.523 0 10 JCAE CCO[C@@]1(c2nnc(N(C)[C@H]3CCS(=O)(=O)C3)n2Cc2cccc(OCC(N)=O)c2)CCOC1 1502621226 ICHGGGYCTMLCLO-JTSKRJEESA-N 493.586 0.466 0 10 JCAE CCOc1ccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)OC[C@H]3C2)cc1OC 1502840980 CLHAPMAORYWCEA-GDBMZVCRSA-N 494.574 0.985 0 10 JCAE CNC(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(Cc2c(C)nn(C)c2C)CC1 1503807754 AAHPBIKZXBOYJX-UHFFFAOYSA-N 480.577 0.734 0 10 JCAE COc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)[C@@H](C)C3)n2C[C@@H]2COCCO2)cc1OC 1504198719 CENGBCBGPQVBFO-DOTOQJQBSA-N 481.575 0.848 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@](C)(O)c2ccccc2)CC1 1504526127 CHUMLYXHGYMHRE-IIBYNOLFSA-N 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CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CCO1 2311681814 RXMFJBIELZYHGK-QRJUGERDSA-N 459.540 0.516 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@H]2[C@H](C1)[C@@H]2CNC(=O)[C@H]1[C@H](O)[C@H](O)CN1C(=O)OC(C)(C)C 2311905925 SOMXQMSSWISOAU-XJTKPRQNSA-N 455.552 0.947 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H]1C(=O)N1CC(COCc2ccccc2)(C(=O)O)C1 2312976301 XOEWGACSVVYKGI-IXDOHACOSA-N 450.488 0.458 0 10 JCAE COC[C@@]1(C)C[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)C(CO)(CO)NC(=O)OC(C)(C)C 2320917569 QYSXJKFJSVZYOH-JLTOFOAXSA-N 461.556 0.765 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2O)C[C@@H]1CO 2332490284 PDZKRTDXYZJCCX-LUDNOHBGSA-N 473.567 0.453 0 10 JCAE CO[C@H]1CCN(C(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)[C@H](CNC(=O)OC(C)(C)C)C1 2332893999 FIMDQBRRQVJSDF-WOYTXXSLSA-N 473.567 0.858 0 10 JCAE CC(C)(C)OC(=O)NC[C@H]1CN(C(=O)[C@@H]2[C@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)CCCO1 2332908846 PZZBMZBELWCZAV-VVLHAWIVSA-N 473.567 0.860 0 10 JCAE CN1CCN([C@@H](CN)c2cc(I)nn2C)[C@H](CNC(=O)C(F)(F)F)C1 2335902640 QMUJMPCEWQEODX-KOLCDFICSA-N 474.269 0.319 0 10 JCAE CN(CC[C@](C)(C(=O)O)N1C[C@@H](C(N)=O)C[C@@H](NC(=O)C(F)(F)F)C1)C(=O)OC(C)(C)C 2346486292 JRQKXRAAKOZMIN-VNBZBWLYSA-N 468.473 0.941 0 10 JCAE CN1CCN([C@](C)(COCCNC(=O)OC(C)(C)C)C(=O)O)[C@H](CNC(=O)C(F)(F)F)C1 2351155697 QUDIRBJYNUXWLR-FZKQIMNGSA-N 470.489 0.666 0 10 JCAE CO[C@H](CNC(=O)OC(C)(C)C)[C@@H](CN)N1CCN(C(=O)OC(C)(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 2352308861 SFFJELHCRIXTTK-YYIAUSFCSA-N 492.639 0.572 0 10 JCAE CC(C)(C)OC(=O)N1CC(N2CCC[C@H]2C(=O)NC[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2359653984 AJDDZLWCZRKIAK-XLAORIBOSA-N 484.594 0.527 0 10 JCAE CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1 11343803 XTCYAIAEYLJYKE-UHFFFAOYSA-N 455.514 0.641 0 10 JCAE CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@H]1C(=O)NCCc1c(C)noc1C 21023368 ARZYTGQGORRPBQ-NRFANRHFSA-N 476.555 0.949 0 10 JCAE CN(CC(N)=O)C(=O)[C@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)c1cccn1C 25170910 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643589273 UCKJCZHNJKMZBX-OSFWOZTASA-N 453.499 0.602 0 10 JCAE Cn1nc(C(=O)N2CCN(CCOC(=O)c3cccc(NC(=O)[C@@H]4CCCO4)c3)CC2)ccc1=O 729207695 BWMIAXNHABEBEY-FQEVSTJZSA-N 483.525 0.513 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)N(C)C)cn3)cc2)CC1 1128516260 YBLPSOFYSIUUEE-UHFFFAOYSA-N 459.528 0.889 0 10 JCAE C[C@@]1(C(=O)NCCS(=O)(=O)C2CCOCC2)C[C@@H](O)CN1C(=O)OCc1ccccc1 1141127120 HNHCQHYFRJIZDO-UTKZUKDTSA-N 454.545 0.859 0 10 JCAE CN(C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)[C@H](c1ccccc1)c1nc[nH]n1 1141939048 HXVZPEWBWCEYSM-LJQANCHMSA-N 454.512 0.787 0 10 JCAE CCNS(=O)(=O)c1ccccc1S(=O)(=O)NCc1cnc(N2CCOCC2)c(F)c1 1211452782 AMFIUXKWSGTUOD-UHFFFAOYSA-N 458.537 0.834 0 10 JCAE O=C([C@@H](c1ccccc1F)N1CCOCC1)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1268868292 AEIXWNHAHSETGZ-YLJYHZDGSA-N 455.552 0.852 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C4CCCC4)n3CCCNS(C)(=O)=O)C[C@H]2C)CC1 1286887237 POROKWCQXFPSGM-XLIONFOSSA-N 481.667 0.864 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2nnc3n2CCCCC3)C1 1286906085 BHTPDWMOQPEQJF-WBVHZDCISA-N 493.638 0.554 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2CCCCC2=O)CC1=O 1287768002 HMRWBJWZYHFIRI-GOSISDBHSA-N 480.635 0.887 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@@H](C)CS(C)(=O)=O)n1CCc1nccs1 1288773034 HXBNMZXBJLNQQZ-RYUDHWBXSA-N 450.612 0.457 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC3(CC2)CNC(=O)C3)n1C[C@@](C)(O)c1cccs1 1288832504 HTWAEXZNVRVDNA-IFXJQAMLSA-N 482.632 0.964 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C[C@H]3CCOC3)CC2)n1CC(C)(C)N1CCOCC1 1288868285 DCKXNZRXQLPCKI-RBUKOAKNSA-N 499.682 0.158 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](CNC(=O)OC(C)(C)C)C2)n1C[C@H]1CCOC1 1288873518 AMYXALQNTITQJI-XHSDSOJGSA-N 488.611 0.655 0 10 JCAE Cc1nn(C)c(C)c1CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C1CC1 1290546489 AOXSKYKEKDCWHI-SFHVURJKSA-N 494.622 0.124 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2CCCN2S(C)(=O)=O)CCS1 1291252992 BOAQXORAHWMDTM-QLFBSQMISA-N 463.651 0.546 0 10 JCAE CCCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](Cn2nc(C)cc2C)C1 1294901213 BDTNYDUHHHWQKB-ZWKOTPCHSA-N 479.607 0.425 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(C)cc2OC)CC1 1296292704 CUGARMHOEZWESL-LJQANCHMSA-N 490.630 0.804 0 10 JCAE COC[C@@H]1CN(c2nnc(-c3cnccn3)n2CCCN2CCC[C@@H]2C(=O)N(C)C)CCO1 1301382534 HMJPRMVAOCWFSI-PKOBYXMFSA-N 458.567 0.529 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(CC4CC4)n3CC(=O)NCC(F)F)C[C@H]2C)CC1 1301708414 MOAUWAKZRVUMPN-QAPCUYQASA-N 467.565 0.991 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)N(C)C[C@@H]3C2)n1C[C@@H](C)N(C)c1ccccc1 1303865909 FHORHAAXSIQKHW-ZIFCJYIRSA-N 490.634 0.969 0 10 JCAE Cc1cccc(CN2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3Cc3nncn3C)CC2)c1 1304495075 AXSADHKSIAQHMU-QGZVFWFLSA-N 473.607 0.696 0 10 JCAE COc1ccc(S(=O)(=O)N2CC(NC(=O)N3CC[C@](C(N)=O)(c4ccccc4)C3)C2)cc1 1312657343 IEMICFJEIRNWJZ-JOCHJYFZSA-N 458.540 0.907 0 10 JCAE CCN(c1nnc(C(=O)NC(C)C)n1CCCN1CCCCC1=O)[C@H]1CCS(=O)(=O)C1 1313572421 FSOHLKJHGMIRIK-INIZCTEOSA-N 454.597 0.832 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cccnc2)nnc1N1CC[C@H](NC(=O)OC(C)(C)C)C1 1315067522 BIKPRNTVZPMDKW-HNNXBMFYSA-N 451.553 0.993 0 10 JCAE CS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(NC(=O)c2ccccc2)CC1 1316349304 IATPENZXWZOURE-KRWDZBQOSA-N 495.627 0.624 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](OC)c3cnn(C)c3)CC2)cc1 1355129127 ADDVJDAYWRRDOH-GOSISDBHSA-N 450.517 0.817 0 10 JCAE CC(C)NC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccccc1F 1360291868 GZYNWMULLRFCFZ-KRWDZBQOSA-N 468.555 0.911 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)C2CCN(S(C)(=O)=O)CC2)n1C[C@@H]1CCCOC1 1360650459 AEGRVSNVJGACFX-GJZGRUSLSA-N 478.641 0.175 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)c3ccccn3)CC2)n1C[C@H]1CCCOC1 1360702261 AREOBKTXGLKXBX-IAGOWNOFSA-N 477.591 0.672 0 10 JCAE CN1CCN(S(=O)(=O)N2CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C3CCC3)CC2)CC1 1441232229 AMKALZQJMTYEGJ-QGZVFWFLSA-N 459.613 0.316 0 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COc1ccc(-c2nnc(N3CC(=O)N(C)C[C@@H]3C)n2CCNS(C)(=O)=O)cc1OC 1518116234 CEAWNLUHYDZPIT-ZDUSSCGKSA-N 452.537 0.178 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@@H]3CCCCO3)n2CCS(=O)(=O)N(C)C)CC1 1518664784 CACZNHCJAJZUGR-INIZCTEOSA-N 458.585 0.143 0 10 JCAE COCCN(C)CCn1c(CN2CCCC2=O)nnc1N1C[C@H](C)O[C@@]2(CCO[C@@H]2C)C1 1519121865 GSHNLODVIFZXHJ-SVMVAKDDSA-N 450.584 0.751 0 10 JCAE CN(CCCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1)C1=NS(=O)(=O)c2ccccc21 1525049044 HNSBVOCCNORYFU-UHFFFAOYSA-N 456.528 0.817 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(=O)N4CCCC4)n3CCOCCN(C)C)C[C@H]2C)CC1 1541002521 UVLLEGFZEDWKGT-CTNGQTDRSA-N 490.653 0.081 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@](O)(c3ccc(F)cc3)C2)n1CCS(=O)(=O)NC(C)C 1541658893 FXBYKCIXAVOYII-OAQYLSRUSA-N 482.582 0.981 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCOC[C@H](C3CCC3)C2)n1CCCN1CCOC1=O 1541948767 CWWRSMOHGKRZLX-NVXWUHKLSA-N 470.596 0.984 0 10 JCAE Cc1noc(C)c1[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)C1 1543373450 AWJQSLJLNMUBHR-CJNGLKHVSA-N 481.579 0.298 0 10 JCAE CCN(C)C(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(CC(=O)N2CCCCC2)CC1 1547314830 DTUNQEQROPZESI-UHFFFAOYSA-N 457.583 0.291 0 10 JCAE CCN(CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C)C(=O)[C@@H]1C)CCC(F)(F)F 1547579071 HYHRIDNJQHGOGK-KGLIPLIRSA-N 483.561 0.830 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(C)CCCS1 1554126178 BFGWZBQMVFTCDD-BEFAXECRSA-N 457.622 0.761 0 10 JCAE CN1CC[C@](O)(Cn2c(Cc3ccccn3)nnc2N2CCC[C@H](CN(C)S(C)(=O)=O)C2)C1 1554357414 FSMLOESCZBNPOX-XMSQKQJNSA-N 477.635 0.438 0 10 JCAE CNC(=O)C1CCN(c2nnc(Cn3nc(C)cc3C)n2C[C@H]2CC(=O)N(CCOC)C2)CC1 1554437634 BXLJLQSEVMQZFH-SFHVURJKSA-N 472.594 0.597 0 10 JCAE COCCN1C[C@@H](Cn2c(CNC(=O)c3cccs3)nnc2N2CCOC[C@H]2C)CC1=O 1555574050 FQDKWBKBGTYOQY-CVEARBPZSA-N 462.576 0.990 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCN(CC(F)(F)F)CC3)n2CC2(O)CCCC2)C1 1555812277 CJOIFTTXLJXEPT-HNNXBMFYSA-N 496.556 0.600 0 10 JCAE CCCCN(C)c1ccc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 1565965269 CNAPFSRALFIDOC-IBGZPJMESA-N 450.605 0.984 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CC(F)(F)CO2)CC1 1596091578 JAPRNTWLZABIPC-JSGCOSHPSA-N 450.512 0.371 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCc3nn(C)c(=O)cc3C2)n1CCN1CCCCC1 1611693909 GNZFMHNLGWWENX-OAHLLOKOSA-N 464.596 0.031 0 10 JCAE Cc1nn(-c2ccccc2)c(C)c1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCNC(=O)C1 1612471999 DCBNKIHUJFYFAU-OAHLLOKOSA-N 472.575 0.675 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@H]1CCOC1 1612877288 GWKPQINHLHJSGQ-JKSUJKDBSA-N 462.576 0.899 0 10 JCAE CCc1nn(C)c(OC)c1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(N(C)C(C)=O)CC1 1613899211 HSFICRCDEGMHIK-MRXNPFEDSA-N 493.634 0.980 0 10 JCAE C[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)c2cc(ccc2O)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O 1616113169 TUUCAMPOHGLDLR-BAEHMKOMSA-N 471.466 0.294 0 10 JCAE CCO[C@]1(c2nnc(N3CCCO[C@H](C)C3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CCOC1 1616243190 FFDHOBCYFUHYJY-MZNJEOGPSA-N 486.573 0.809 0 10 JCAE CCOc1ccccc1OCc1nnc(N2CCN3C(=O)NC[C@H]3C2)n1CCS(=O)(=O)CC 1616482157 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1706017183 ABRVGCRUFNFMCW-XMSQKQJNSA-N 479.651 0.729 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2CC2)C1 1706037466 BANVHNLWEQGYFK-MSOLQXFVSA-N 454.597 0.764 0 10 JCAE CC(C)C(=O)N1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCCC2)CC1 1706213886 FFSBFTYPNGJCNN-LJQANCHMSA-N 497.666 0.402 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](C(=O)NC3CC3)C2)n1C[C@H](C)CN1CCOCC1 1706819981 ARTAJFZLMYAFKW-SQNIBIBYSA-N 497.666 0.352 0 10 JCAE Cc1ccc(OCc2nnc(N3CCC(CC(N)=O)CC3)n2CCNS(C)(=O)=O)cc1 1707541729 DCXYNYVFCFMSCE-UHFFFAOYSA-N 450.565 0.807 0 10 JCAE Cc1ccc(OCc2nnc(N3CCN(CC(=O)N(C)C)CC3)n2C[C@H]2COCCO2)cc1 1707548636 FXDGBFIHJZNMSS-FQEVSTJZSA-N 458.563 0.791 0 10 JCAE CCN(Cc1cnn(C)c1)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(N(C)C)CCOCC1 1710092447 CGISPOFHMUWIKI-INIZCTEOSA-N 468.628 0.759 0 10 JCAE CN(C)C(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCCN(S(=O)(=O)c2ccccc2)CC1 1710985488 BJECPPIBNGLRDF-UHFFFAOYSA-N 472.575 0.668 0 10 JCAE CN(C1CCN(c2nnc(Cc3ccccc3F)n2Cc2nnn(C)n2)CC1)S(C)(=O)=O 1711047619 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C[S@](=O)C1(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCCC[C@@H](S(C)(=O)=O)C2)CC1 1770366381 AMZHKZUAVFEFTO-ZKDVCIDWSA-N 478.662 0.495 0 10 JCAE COc1ccccc1OCc1nnc(N2CCC3(CCN(C)C3=O)CC2)n1CCNS(C)(=O)=O 1770509160 GGAGRPIXCQKYOQ-UHFFFAOYSA-N 492.602 0.864 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2CCCO[C@@H](C)C2)C[C@@H]1C 1771144918 HQJMYLGDESTNTD-PCCBWWKXSA-N 498.694 0.838 0 10 JCAE CC(=O)N1CCc2cc(S(=O)(=O)N3CC[C@H](NS(=O)(=O)c4c(C)n[nH]c4C)C3)ccc21 1858330536 WTHYSMJMVXGKMT-INIZCTEOSA-N 467.573 0.677 0 10 JCAE O=C(O)/C=C/C(=O)NCc1ccc(S(=O)(=O)NC(=O)NCc2ccc(C(=O)O)cc2)cc1 1858648550 ZWKJEDKHYRYEKL-MDZDMXLPSA-N 461.452 0.830 0 10 JCAE CC(=O)Oc1ccc(C(=O)N=c2nnc(CCC(=O)NCCNC(=O)OC(C)(C)C)c(O)[nH]2)cc1 1860910332 JNQBCLYUYMHCBE-UHFFFAOYSA-N 488.501 0.750 0 10 JCAE CCN(CC)CCCNC(=O)[C@H](CCC(N)=O)NC(=O)c1cc(C)ccc1S(C)(=O)=O 1861002660 UMHOFYOCBLLLNQ-KRWDZBQOSA-N 454.593 0.611 0 10 JCAE CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@H]2CCCN(C)C2)C(=O)NCCN2CCOCC2)cc1 1861223889 RKTAKYRZPGXENW-RBBKRZOGSA-N 460.575 0.429 0 10 JCAE COc1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)c2ccc(NS(C)(=O)=O)cc2)cc1OC 1861537360 ARWBJBFYIPQATK-QZTJIDSGSA-N 477.539 0.967 0 10 JCAE COc1ccc(CCN2C[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccco3)CC2=O)cc1OC 1861594248 RZNXCNXNPRDMCY-GGPKGHCWSA-N 485.537 0.966 0 10 JCAE COC(=O)c1ccccc1N1C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCNC=O)CC1=O 1861609884 QRJNNLDVMGVOAH-FPOVZHCZSA-N 494.548 0.806 0 10 JCAE CN(C)CCCNC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 1861842257 LGWSJVLGCIGOBK-OXQOHEQNSA-N 468.510 0.719 0 10 JCAE COC(=O)c1ccccc1N1C[C@H](C(=O)N2CCC[C@@H]2C(=O)N2CCC(C(N)=O)CC2)CC1=O 1862177242 CUDFLKOQAPDTRF-VQIMIIECSA-N 470.526 0.541 0 10 JCAE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C(=O)O)cc1)C(C(=O)NCCOc1ccccc1)=C(N)O2 1865717770 BYHMBBDDKOZUKV-KRWDZBQOSA-N 492.488 0.672 0 10 JCAE CCOc1ccc([C@H]2C(C(=O)NCCCN3CCOCC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865722919 CUBRRMWJMIHJAY-SFHVURJKSA-N 499.568 0.016 0 10 JCAE CCCCCOc1ccc([C@H]2C(C(=O)NCCCNC=O)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865727910 NFPYAPAPSDADRN-SFHVURJKSA-N 499.568 0.600 0 10 JCAE COc1cc(NC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(CCCN(C)C)C3=O)cc(OC)c1 1866609762 CFVXZWLHZMNUMQ-NRFANRHFSA-N 498.536 0.981 0 10 JCAE Cc1nc(CCNC(=O)[C@H](C)NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)O)C3=O)cs1 1867484017 CRDNQKAEFZTAIX-WDEREUQCSA-N 458.496 0.998 0 10 JCAE C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)NCC(=O)NCCCc3ncc4ccccn34)cc2C1=O 1867485403 WWJVYALIGVHCIG-CQSZACIVSA-N 477.477 0.882 0 10 JCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)CNC(=O)C2CCN(C(=O)C(F)(F)F)CC2)cc1 1868162353 FWOUCWNFZGPKMR-UHFFFAOYSA-N 478.449 0.367 0 10 JCAE CCCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)N1CCN(C)CC1 1868644617 ZOPWIHPOIOYKPW-PMACEKPBSA-N 499.655 0.710 0 10 JCAE C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)N1CCNC(=O)[C@@H]1c1ccc(F)cc1 1869624510 TYXLKLXOKPRGAH-BUXKBTBVSA-N 496.451 0.324 0 10 JCAE CN1CCN(c2nc(=NC(=O)c3ccc(N4C[C@@H](C(=O)O)CC4=O)cc3)n(C(C)(C)C)[nH]2)CC1 1869956847 TUIIWQNEPLNQIZ-INIZCTEOSA-N 469.546 0.897 0 10 JCAE COCCNC(=O)COc1cn(CCN(C)C)c(CN2CCN(c3ccccn3)CC2)cc1=O 1870527616 ZDUHIKZEPJHFNH-UHFFFAOYSA-N 472.590 0.269 0 10 JCAE CC[C@@H](C)NC(=O)COc1cn(CCCN2CCOCC2)c(CN2CCN(C(C)=O)CC2)cc1=O 1870527667 GOVYYBFOQZPDQR-HXUWFJFHSA-N 491.633 0.528 0 10 JCAE CCN(CC)Cc1cc(=O)c(OCC(=O)NC[C@H]2CCCO2)cn1CCN1CCOCC1 1870542263 PELMUOLGAIIFHT-HXUWFJFHSA-N 450.580 0.696 0 10 JCAE Cc1nnc(NC(=O)COc2cn(CCCn3ccnc3)c(CN(C)CCO)cc2=O)s1 1870572565 NQRDVDMMZFFGJM-UHFFFAOYSA-N 461.548 0.737 0 10 JCAE CCOC(=O)COc1cn(CCc2ccc(OC)c(OC)c2)c(CN(CCO)CCO)cc1=O 1870694151 PWEIUBONSDSSLP-UHFFFAOYSA-N 478.542 0.837 0 10 JCAE Cc1cc(Cl)ccc1NC(=O)COc1cn(C[C@H](C)O)c(CN(CCO)CCO)cc1=O 1870712736 CATUZHVMWBTTJW-INIZCTEOSA-N 467.950 0.995 0 10 JCAE C[C@H]1CN(c2nc(=NCCCCCO)nc(Nc3ccc(S(N)(=O)=O)cc3)[nH]2)C[C@H](C)O1 1871509606 FIWNURHNBMXCSP-GJZGRUSLSA-N 465.580 0.873 0 10 JCAE COc1cc(N=c2[nH]c(N(CCO)CCO)nc(=NCCC(C)C)[nH]2)cc(OC)c1OC 1871563840 LNMLEZIJDWZGPN-UHFFFAOYSA-N 450.540 0.734 0 10 JCAE CN1CCN(c2nc(=NCCCN3CCCC3=O)[nH]c(=Nc3cccc(N(C)C)c3)[nH]2)CC1 1871615198 NCPHFBSMJRKCDF-UHFFFAOYSA-N 453.595 0.701 0 10 JCAE COCCN(CCOC)c1nc(=NCCCN(C)C)[nH]c(=Nc2cc(OC)cc(OC)c2)[nH]1 1871690760 LVLPWSYKVUDOJD-UHFFFAOYSA-N 463.583 0.939 0 10 JCAE NC(=O)c1c(NC(=O)COc2nonc2CC(=O)N2CCC(O)CC2)sc2c1CCCC2 1872636681 BCEMVLPRJYWFII-UHFFFAOYSA-N 463.516 0.652 0 10 JCAE O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(C(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)CC1 1872920117 QXTORGMASKIHQA-AZUAARDMSA-N 479.574 0.759 0 10 JCAE O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)CC1 1872949245 SSCMGDYWEXBRGO-SJLPKXTDSA-N 491.566 0.671 0 10 JCAE COc1cccc(N2C[C@H](C(=O)N3CCN(C(=O)[C@@H]4CC(=O)N(C[C@H]5CCCO5)C4)CC3)CC2=O)c1 1873029118 FDJPMOZZPUWCDF-WOIUINJBSA-N 498.580 0.746 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](NS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)C1 1885958502 XZPLAUPNEQJOMD-HOTGVXAUSA-N 453.517 0.572 0 10 JCAE CCc1cnc(OC2CCN(S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)nc1 1890308638 TUHUZQBPRYEAER-UHFFFAOYSA-N 459.528 0.822 0 10 JCAE Cc1cnc2n(c1=O)C[C@H](C(=O)N1CCN(c3cc(N4CCOCC4)ncn3)CC1)CS2 1890768266 GKWAQDWDRSEIEV-INIZCTEOSA-N 457.560 0.249 0 10 JCAE Cn1c(=O)c2cc(C(=O)N3CCC[C@@H](NS(=O)(=O)C4CC4)C3)n(Cc3ccccc3)c2n(C)c1=O 1891179525 CPBPMPYSTJFVJF-QGZVFWFLSA-N 499.593 0.773 0 10 JCAE COCCCn1c(C(=O)N2CC[C@H](Oc3ncc(Cl)cn3)C2)cc2c(=O)n(C)c(=O)n(C)c21 1891529318 YYWBWWQVCIYKOY-AWEZNQCLSA-N 476.921 0.812 0 10 JCAE Cn1c(=O)oc2ccc(S(=O)(=O)N3CCN(Cc4nnnn4-c4cccc(F)c4)CC3)cc21 1891790641 HQDOOIGSZIBXNV-UHFFFAOYSA-N 473.490 0.753 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](C(=O)N[C@@]1(CO)CCN(C(=O)OC(C)(C)C)C1)C1CS(=O)(=O)C1 2076828708 NWHXUSSQPXTNLP-VLIAUNLRSA-N 477.580 0.412 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C[C@H]1CO 2080587037 GDTMZNDFRFUPPI-XFIYOXNOSA-N 459.540 0.062 0 10 JCAE CC(C)(C)OC(=O)NCc1cn(C2CN(C(=O)[C@@H](CO)CNC(=O)OC(C)(C)C)C2)nn1 2080905768 GNHQKKCEBUXTSD-CYBMUJFWSA-N 454.528 0.819 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CCNC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCS1(=O)=O)C(=O)O 2123750236 VUWYNZXWHCUMCG-ZIAGYGMSSA-N 493.579 0.895 0 10 JCAE CC(C)(C)OC(=O)NC1(C(N)=O)CCN(C(=O)[C@@H](F)C2(O)CN(C(=O)OC(C)(C)C)C2)CC1 2136186302 MVEJGKSYKFCUMB-CYBMUJFWSA-N 474.530 0.678 0 10 JCAE CC(C)(C)OC(=O)NC[C@]1(CO)COCCN1C(=O)C1=C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C1 2136309700 OBYIQKKMIJLNBL-VVBPWWLESA-N 471.551 0.685 0 10 JCAE CCn1nnc(Br)c1[C@H](CN)N1CCS(=O)(=O)CCN1C(=O)OC(C)(C)C 2195029977 SEXHCHMMHXJKBQ-NSHDSACASA-N 467.390 0.943 0 10 JCAE CN(C)c1cc(C[C@@H]2CN(C(=O)C=CCN3CCOCC3)CCN(C3CCOCC3)C2)ncn1 2296581964 GAGKKZNRERYAPV-NRFANRHFSA-N 472.634 0.913 0 10 JCAE CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N1CC(C(=O)O)(S(C)(=O)=O)C1 2306857381 VKYIZRUGOYYMKK-OAHLLOKOSA-N 456.517 0.807 0 10 JCAE CN(Cc1ccccc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](O)[C@@H](O)[C@@H]1C(=O)O 2310473899 GOZJKTMACGRZSU-BRSBDYLESA-N 451.520 0.419 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1C[C@@]2(NC(=O)[C@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)CO[C@H]1C2 2312840813 OERZARDUFSTZPB-QMOBFAHRSA-N 457.524 0.268 0 10 JCAE COC(=O)C1(N[C@@]2(C(=O)O)COC[C@H]2NC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C1 2326007780 LDUQUXRHVUVBKO-ODXCJYRJSA-N 459.496 0.485 0 10 JCAE COC(=O)[C@H](CCN[C@]1(C(=O)O)COC[C@H]1NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 2326049395 JEAGLKIDVSWODW-MRRFBWAASA-N 461.512 0.779 0 10 JCAE CC(C)(C)OC(=O)NCC(CO)(CO)N[C@@](C)(C(=O)O)[C@H]1[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 2351533168 GJHGJOIQIANMRP-TYTKBFJVSA-N 473.567 0.923 0 10 JCAE CCOC[C@](CNC(=O)OC(C)(C)C)(C(=O)O)N1C[C@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C1 2378070299 BMIJHIYZBRAGTI-SEDUGSJDSA-N 484.472 0.225 0 10 JCAE NC(=O)CSc1nnc(NC(=O)CSc2nnc(CCc3ccccc3)n2N)s1 20830334 KBEYLJFTTXAGDS-UHFFFAOYSA-N 450.575 0.937 0 10 JCAE CC(=O)O[C@H](CN1CCN(Cc2ccc(Cl)cc2)CC1)Cn1cnc2c1c(=O)n(C)c(=O)n2C 22042090 QAHKXGKBWZDJRZ-LJQANCHMSA-N 488.976 0.837 0 10 JCAE O=S(=O)(O)OC[C@@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@H]1O 22053068 FPLSCLTVKXSOHD-XPBAASLYSA-N 488.696 0.590 0 10 JCAE in-vitro CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 39813000 HVRRJRMULCPNRO-BZSNNMDCSA-N 459.551 0.011 0 10 JCAE CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)c3n[nH]c-2c31 44964122 MQKZTYSCFGLAOV-HCKJDXSSSA-N 453.499 0.506 0 10 JCAE COc1cccc(OC)c1C(=O)N1CNS(=O)(=O)c2cc(S(N)(=O)=O)c(Cl)cc21 58901759 VIZBCBCLWJTHCI-UHFFFAOYSA-N 461.905 0.901 0 10 JCAE Cc1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)no1 211612712 SZCZELGGTUIKGP-ZYHUDNBSSA-N 456.502 0.601 0 10 JCAE COC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1C(=O)NC[C@H]1C(=O)O 757539155 FOGKCRXJEYTXSW-YZGWKJHDSA-N 467.478 0.856 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3C[C@H](OC)[C@H](OC)C3)CC2=O)cc1 1139815443 HWVTYPIRXGDMQS-LZQZEXGQSA-N 453.561 0.942 0 10 JCAE CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)NC[C@H](CO)Cc1cc(Br)ccc1F 1140968686 CBBUHLZGIDWQKH-CXAGYDPISA-N 458.328 0.983 0 10 JCAE CS(=O)(=O)NC1CCN(C(=O)c2sccc2S(=O)(=O)N2CCC(O)CC2)CC1 1141411643 GPNFETOQCOHLFN-UHFFFAOYSA-N 451.592 0.047 0 10 JCAE C[C@H]1CN(C(=O)[C@H](CCC(N)=O)NC(=O)CCCc2ccccc2)CCN1S(C)(=O)=O 1266714471 FXEJXQRKQPKJTB-WMZOPIPTSA-N 452.577 0.252 0 10 JCAE CC(=O)N1CCC(Cn2c(C(=O)NC(C)C)nnc2N(C)[C@H](C)[C@H](C)S(C)(=O)=O)CC1 1286853806 FCAMZDCXCNBADW-CABCVRRESA-N 456.613 0.933 0 10 JCAE CC(C)CN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H]2CCCN2S(C)(=O)=O)CC1=O 1287740168 DWTNQLRJUGKSPQ-MRXNPFEDSA-N 469.612 0.145 0 10 JCAE CC(C)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCN2CCCCC2=O)CC1=O 1287768006 HMRWBJWZYHFIRI-SFHVURJKSA-N 480.635 0.887 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@H](C(=O)N(C)c3ccccc3)C2)n1CCS(C)(=O)=O 1288083791 HGFSHOLNYSJWLQ-INIZCTEOSA-N 462.576 0.950 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(Cc2cccnc2)n1CCNS(=O)(=O)c1ccccc1 1291191995 CKGDKQZDQYLGSL-KRWDZBQOSA-N 469.571 0.909 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CC[C@H](N3CCCC3=O)C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1292060369 BBCUIKPIQAJZSP-WMZOPIPTSA-N 495.650 0.679 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCO[C@]3(CCO[C@@H]3C)C2)n1C[C@]1(O)CCN(C)C1 1292158186 CBQGLIVOAGIBBT-URZJWIJPSA-N 450.584 0.647 0 10 JCAE CCN(C)C(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCCN(CC(F)(F)F)CC1 1295055257 IDJHQSGLZZOGNS-CYBMUJFWSA-N 469.534 0.441 0 10 JCAE CN(Cc1cnn(C)c1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)CCCO1 1298395818 FPCZAWMBVXWLSG-APWZRJJASA-N 453.569 0.550 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CC1(S(C)(=O)=O)CC1 1298962562 AFFBKBQMRMHXEL-CQSZACIVSA-N 483.616 0.744 0 10 JCAE CO[C@@H](C)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1299553102 AUZQCQIMCLNNPL-HOTGVXAUSA-N 489.602 0.993 0 10 JCAE CC(C)[C@@H](Cn1c(CN2CCCC2=O)nnc1N(C)CCN1CCOCC1)N1CCOCC1 1302527594 BXCVFOJKOZMZLU-HXUWFJFHSA-N 463.627 0.526 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC(OCC(N)=O)CC3)n2CC2(S(C)(=O)=O)CCC2)n1 1304753230 HDZVGRFZVJJSCQ-UHFFFAOYSA-N 479.607 0.578 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(C)(=O)=O)CCN1C(=O)OC(C)(C)C 1305187098 CRJKCJSNDISZCJ-HUUCEWRRSA-N 491.636 0.670 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2CN(C(=O)OC(C)(C)C)C2)C1 1314006453 AWCBJDFLJLWBRS-CVEARBPZSA-N 497.622 0.614 0 10 JCAE CCS(=O)(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CCC(N2CCCNC2=O)CC1 1314537977 HRNZSDIHZKFFNI-UHFFFAOYSA-N 478.623 0.959 0 10 JCAE CO[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](COC(C)C)C1)C1CC1 1315219287 IDXFUCVLRGTNQS-GUDVDZBRSA-N 487.623 0.666 0 10 JCAE COC[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(O)(C(F)(F)F)CC1)OC 1315802480 GJIUBSVXBIOACY-OLZOCXBDSA-N 456.487 0.735 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc([C@H]4CCS(=O)(=O)C4)n3CCCCCO)C[C@@H]2C)CC1 1359380403 KZJAUVRCEQSGSX-SESVDKBCSA-N 496.678 0.722 0 10 JCAE CC(=O)N1CCN(CCn2c(-c3cccc(C)n3)nnc2N2CC[C@H](S(C)(=O)=O)C2)CC1 1359400874 ABYBPRIPYDKZDA-SFHVURJKSA-N 461.592 0.436 0 10 JCAE CC(C)c1nnc(N2CCCN(CC(=O)N3CCCC3)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1359712027 BWBWRHNXZICTFM-NRFANRHFSA-N 468.624 0.086 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCc3nn(C)c(=O)cc3C2)n1C[C@H]1CCSC1 1360689635 GYTYSGMPJKQPBB-CHWSQXEVSA-N 453.594 0.298 0 10 JCAE O=C(CCNS(=O)(=O)c1cccnc1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1 1443914402 FZNKCFLXBBXTHV-UHFFFAOYSA-N 458.484 0.428 0 10 JCAE O=C(N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1)[C@@H]1COCCN1CC(F)(F)F 1464947622 DXUSMVULBSQCDY-CVEARBPZSA-N 458.485 0.661 0 10 JCAE COc1ccc(NC(=O)CNS(=O)(=O)c2cccnc2)cc1S(=O)(=O)N1CCCC1 1467605449 GEBYMICGYHKBQO-UHFFFAOYSA-N 454.530 0.792 0 10 JCAE CC(C)(C)OC(=O)N1CCO[C@@H](C(=O)N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)C1 1472490078 ALPRKBGUCMKMCM-QGZVFWFLSA-N 452.552 0.585 0 10 JCAE CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)CC(=O)N(C)Cc1cc(Br)cs1 1473254050 CMSGQDBEIZNIDD-LBPRGKRZSA-N 452.396 0.704 0 10 JCAE C[C@H]1CN(CCCn2c(-c3cnccn3)nnc2N2CCN(CC(=O)N(C)C)CC2)C[C@H](C)O1 1494522727 HUEKVRMUGMBYNL-OALUTQOASA-N 471.610 0.445 0 10 JCAE CCc1nnc(N2CCN(CC(=O)N[C@@H]3CCC[C@@H](C)C3)CC2)n1CCS(=O)(=O)NC 1499173945 BVAGOTSKLVVCQB-IAGOWNOFSA-N 455.629 0.207 0 10 JCAE CC[C@H]1CN(c2nnc(C(=O)NC(C)C)n2C[C@H](C)N2CCOCC2)CCN1CCOC 1499641631 HZGFQNVNOQILCX-OALUTQOASA-N 451.616 0.684 0 10 JCAE CCN(Cc1cnn(C)c1)c1nnc(Cn2nc(C)cc2C)n1CCN1CCCS1(=O)=O 1502065375 HRYHIQIUZZAWHV-UHFFFAOYSA-N 461.596 0.935 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(C)C)CC1 1502370325 GKXRVGUXOZMCAJ-MRXNPFEDSA-N 457.645 0.829 0 10 JCAE CCNC(=O)N1CCN(c2nnc(CNC(=O)c3cccs3)n2CC2(O)CCOCC2)CC1 1502458559 AZVCHCUGRZVUDQ-UHFFFAOYSA-N 477.591 0.663 0 10 JCAE COC[C@@H]1CN(c2nnc(-c3ccccc3F)n2C[C@]2(O)CCS(=O)(=O)C2)C[C@H](C)O1 1504719408 BNMVPGNAVAWZHQ-AUSJPIAWSA-N 454.524 0.874 0 10 JCAE COCCN1CCN(c2nnc(C3CCC3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1=O 1504916245 CHBDTVCHXXKSNA-UHFFFAOYSA-N 469.546 0.104 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(CN4CCCC4=O)n3CC(C)(C)O)C[C@@H]2C)CC1 1508233035 NMIFZNZPWXYRCN-PKOBYXMFSA-N 461.611 0.550 0 10 JCAE CC(C)Cc1nnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1CC1(O)CCS(=O)(=O)CC1 1509206894 CGSCPVRBSNBMAX-KRWDZBQOSA-N 469.608 0.244 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)c3ccccc3)CC2)n1C[C@@H]1CCOC1 1510206039 BJBFVRFJLDHAFI-SJORKVTESA-N 462.576 0.887 0 10 JCAE CCc1nnc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)s1 1513776073 FQUIHMWSTRZVAU-QWHCGFSZSA-N 468.609 0.457 0 10 JCAE CCN(CCC1CC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N1CCOCC1 1515702513 CCZPJOXWLWFVEF-GOSISDBHSA-N 484.623 0.486 0 10 JCAE CCN(CCCn1c(Cc2ccncc2)nnc1N1CC[C@](C)(C(=O)NC)C1)S(C)(=O)=O 1515709675 GIRQQYXNSNACKE-NRFANRHFSA-N 463.608 0.898 0 10 JCAE CCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CC2(C(N)=O)CCOCC2)C[C@H]1C 1515906744 DYLVVTJUGOWXRN-MRXNPFEDSA-N 456.551 0.738 0 10 JCAE CCNC(=O)C1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC(NC(C)=O)CC2)CCC1 1515971821 GKCBWQHRNNMXRL-CQSZACIVSA-N 469.612 0.300 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(F)(F)C3)n2CC2(O)CCS(=O)(=O)CC2)CCOC1 1516171258 GGSSIHMSAUXNKD-QGZVFWFLSA-N 450.508 0.715 0 10 JCAE CN(C)C1(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)CCC1 1516995577 ABWPWOURQSBIDH-IRXDYDNUSA-N 488.680 0.430 0 10 JCAE COC1(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)CCCC1 1517926748 BKZSOAHVJJADRR-HOTGVXAUSA-N 454.597 0.954 0 10 JCAE COc1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCS(=O)CC2)cc(OC)c1OC 1517996237 ABNJCVGFXRPRPI-ZDUSSCGKSA-N 487.604 0.531 0 10 JCAE COC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNC(=O)c2ccc(C)cc2)C[C@@H](C)O1 1518907666 BAHRFCCOUJSIMV-AOIWGVFYSA-N 494.618 0.867 0 10 JCAE NS(=O)(=O)C[C@H]1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 1536997687 HJFUPWLVWSRRKX-LBPRGKRZSA-N 451.954 0.112 0 10 JCAE CC(C)(C)n1ncnc1Cn1c(CN2CCCC2=O)nnc1N(CCS(C)(=O)=O)C1CC1 1541195196 FSJFJVATDTZZDF-UHFFFAOYSA-N 464.596 0.809 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc([C@H]3CCOC3)n2C[C@H]2CCCCS2(=O)=O)CC1 1541705526 GPNBPSMOWXMOMB-ZWKOTPCHSA-N 468.624 0.396 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@](C)(c3cnn(C)c3)C2)n1C[C@H]1CCCOC1 1541946987 DVXKPGXHXZHTFB-YRNRMSPPSA-N 467.596 0.800 0 10 JCAE CC[C@@H]1CN(c2nnc(-c3nn(CC)c(=O)c4ccccc34)n2CCNS(C)(=O)=O)CCO1 1546742292 HDSMMYKVPWYTPQ-OAHLLOKOSA-N 475.575 0.839 0 10 JCAE CCOCc1nnc(N(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)n1C[C@]1(O)CCN(C)C1 1548074562 FGVIZBZVRSSYMF-QRWLVFNGSA-N 452.581 0.726 0 10 JCAE CN(C)Cc1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)CCS(C)(=O)=O)c1 1552865942 ALEWCBXGTIXXSZ-SFHVURJKSA-N 469.633 0.771 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCO[C@@H]2CCCC[C@H]2C)CC1 1554492128 AJTYIGSRDAGAOW-IXDOHACOSA-N 471.628 0.945 0 10 JCAE COCc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2C[C@H](OC)[C@H](OC)C2)cc1 1555308448 HUHSCNKYFDKQCL-JCGIZDLHSA-N 453.565 0.933 0 10 JCAE CS(=O)(=O)C1(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC(O)(C(F)(F)F)CC2)CC1 1555792405 IDZHMFWKRIVQPO-LLVKDONJSA-N 451.471 0.700 0 10 JCAE CN(C)C(=O)CN1CCC(NC(=O)[C@@H]2CN(Cc3nc(O)c4ccccc4n3)CCO2)CC1 1565595846 CCWVJCBSLSPYTP-IBGZPJMESA-N 456.547 0.205 0 10 JCAE CS(=O)(=O)CCS(=O)(=O)c1ccccc1C(=O)N1CC[C@H](OCCN2CCCC2)C1 1566316576 FAUXXAOTUZAJOW-KRWDZBQOSA-N 458.602 0.832 0 10 JCAE Cc1ccc([C@H](NC(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)[C@H](C)S(C)(=O)=O)cc1 1568270384 GOOKGOZUJPDKGU-HFSMHLIXSA-N 451.589 0.766 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(c3cnn(C)c3)CC2)n1Cc1cccc(OCC(N)=O)c1 1608571178 DJPYDOGOYCQJHR-UHFFFAOYSA-N 481.561 0.389 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncccn3)CC2)n1CC[C@H]1CCCCO1 1611706635 BZPCNOTZGXTGCW-DLBZAZTESA-N 464.596 0.964 0 10 JCAE Cc1nc2n(n1)CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN(C)CC(F)(F)F)C2 1612514446 GUIPWDKXOCAAPK-LLVKDONJSA-N 465.506 0.303 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CCc1ccn(C)n1 1614068550 GQZVSQABSCIIIS-IBGZPJMESA-N 486.602 0.886 0 10 JCAE CO[C@@H]1CN(C(C)=O)CCCN(C(=O)c2ccnn2C(F)F)CCCCOC[C@@H](O)[C@H]1O 1615109146 OGUNFIIKERPEAA-KZNAEPCWSA-N 462.494 0.506 0 10 JCAE CC(=O)N[C@H](CC(N)=O)C(=O)N1CCC2(CC1)C[C@H](O)[C@H](c1ccccc1)N(CC(C)C)C2=O 1615131370 JWBPWQZEAAONJE-URVUXULASA-N 472.586 0.966 0 10 JCAE C[C@@H](CN1CCOCC1)N(CC(=O)NC1CCN(S(C)(=O)=O)CC1)Cc1ccccc1 1615440444 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biogenic CN1CCN(S(=O)(=O)c2ccc(NC(=O)C(=O)NC[C@@H](O)C3CCCCC3)cc2)CC1 514473358 JZQUOUCJNUZLSC-LJQANCHMSA-N 452.577 0.619 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)CSCC(=O)Nc2cc(C)on2)CC1 524350866 QHVMRLZOSYYBNM-UHFFFAOYSA-N 467.573 0.912 0 10 JCAE CSCC[C@H](N)C(=O)N(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 554303652 DYLIEDRTFVSZPY-HNNXBMFYSA-N 479.024 0.838 0 10 JCAE CN(CC(=O)Nc1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)s1)S(C)(=O)=O 585157082 YYSAGICIXKQKOD-UHFFFAOYSA-N 458.547 0.198 0 10 JCAE CC(=O)N1CCN(C(=O)N2CCC[C@@H](NC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)C2)CC1 585969568 NRUSDBIEGWLCPW-DOTOQJQBSA-N 455.515 0.536 0 10 JCAE CN1CCN(S(=O)(=O)c2ccc(NC(=O)C(=O)NCc3nccn3C(F)F)cc2)CC1 588322910 ZIMOLTTYIHIYNV-UHFFFAOYSA-N 456.475 0.469 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)CC1 590069091 NIWJUKHWCOPSKL-UHFFFAOYSA-N 481.600 0.670 0 10 JCAE O=C(NCCCCN1CCN(c2ncccn2)CC1)C(=O)Nc1ccc(N2CCOCC2)cc1 729790054 YLDCOKCXSKOLFG-UHFFFAOYSA-N 467.574 0.970 0 10 JCAE COc1cc(OC)c2cc(C(=O)N3CCN([C@H]4CS(=O)(=O)C[C@H]4O)CC3)[nH]c2c1OC 1160655922 FDASYJLELCKYED-LSDHHAIUSA-N 453.517 0.109 0 10 JCAE CC(C)[C@@H](CO)NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 1168381225 GJFQKIZRDYTVAE-LJQANCHMSA-N 454.593 0.853 0 10 JCAE CC(=O)Nc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS[C@@H](C)C2)cn1 1286894397 CZMBIHZOZSPIFH-YOEHRIQHSA-N 495.631 0.954 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(c3ncc(F)cn3)CC2)n1CCCN1CCOCC1 1288157812 CNBWDRPZYMGCMU-UHFFFAOYSA-N 461.546 0.394 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc(Cc2cn3ccccc3n2)n1CC1(S(C)(=O)=O)CC1 1288735494 CXFSHDBGBABQIE-HNNXBMFYSA-N 480.616 0.963 0 10 JCAE Cc1n[nH]cc1CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H](C)CS(C)(=O)=O 1289164514 ABBDXDCWVYEPRG-BBRMVZONSA-N 458.610 0.714 0 10 JCAE Cc1cccc(C)c1NC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ncn(C)n2)CC1 1289900326 CGTPYMAAPHSKKN-UHFFFAOYSA-N 494.604 0.971 0 10 JCAE C[C@@H]1OCC[C@]1(O)Cn1c(CC(C)(C)C)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1291322813 AYJBNAGWEKFRHO-MBSDFSHPSA-N 464.611 0.387 0 10 JCAE CC[C@H](Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1)N1CCCC1 1292170451 CZKXFHANLCKJDL-DLBZAZTESA-N 471.628 0.058 0 10 JCAE CCN(C1CCN(c2nnc(Cn3nc(C)cc3C)n2C[C@]2(O)CCO[C@@H]2C)CC1)S(C)(=O)=O 1295272423 BEWFXZLAFYWRLN-XMSQKQJNSA-N 495.650 0.930 0 10 JCAE CCN(CC)[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](NC(C)=O)C1 1295378527 GEZCCLYUTULEJW-QRQLOZEOSA-N 485.655 0.446 0 10 JCAE CCN(CCCn1c([C@@H]2CCC(=O)N2)nnc1N1C[C@H](C)O[C@]2(CCO[C@@H]2C)C1)S(C)(=O)=O 1295810219 FEPILZHFQAPTKH-GRXQJBFDSA-N 484.623 0.674 0 10 JCAE CCN1CCN(CCCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(CC)C2CC2)CC1 1296204157 HDAHCKCHSZUAIS-LJQANCHMSA-N 469.656 0.627 0 10 JCAE CCO[C@]1(c2nnc(N3CCNC(=O)C3)n2CCS(=O)(=O)Cc2ccccc2)CCOC1 1296660942 HYNBYPKMTTZZGB-OAQYLSRUSA-N 463.560 0.481 0 10 JCAE CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccco1 1297704980 AKXFHMBWCIYKKQ-HNNXBMFYSA-N 461.566 0.275 0 10 JCAE CCS(=O)(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1297715330 FJYWEUCSYQYAOV-QGZVFWFLSA-N 487.652 0.340 0 10 JCAE CN1CC[C@](O)(Cn2c(-c3cccc(OC(F)F)c3)nnc2N(C)CC(=O)N2CCOCC2)C1 1298877093 AYWHKFZZKOWLGD-JOCHJYFZSA-N 480.516 0.908 0 10 JCAE CC(=O)NC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCC2CCOCC2)CC1 1301842468 CTRGUOARJRZBKR-HXUWFJFHSA-N 498.650 0.923 0 10 JCAE COCCN1C[C@@H](Cn2c(-c3ccccn3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)CC1=O 1301862382 AOUNMMVMVLOEPM-ROUUACIJSA-N 491.618 0.601 0 10 JCAE CC(C)(C)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1302202331 FAVBJZOBUSBRGE-CVEARBPZSA-N 453.613 0.431 0 10 JCAE CC(C)[C@@H]1OCC[C@H]1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCNS(C)(=O)=O 1302792283 FGQAQHFVWGFKLN-JYJNAYRXSA-N 463.626 0.227 0 10 JCAE CC(C)OC[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCOCC2(C)C)CCO1 1303530446 DOEABEMPCHQGDV-ZWKOTPCHSA-N 488.655 0.629 0 10 JCAE C[C@@H]1OCC[C@]1(O)Cn1c(-c2cccnc2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1305245671 BNRSPYZUQYVMKH-YWZLYKJASA-N 450.565 0.740 0 10 JCAE CCC(CC)[C@@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1)N(C)C 1305711725 CMNCMMDMUGTMPJ-ZWKOTPCHSA-N 490.696 0.628 0 10 JCAE CCC[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCc1cnn(C)n1 1306575769 DIPFUAFGXFJNHX-NVXWUHKLSA-N 454.601 0.997 0 10 JCAE CCCN(CC)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1306803855 FJPFPKWLZKETSU-KRWDZBQOSA-N 455.629 0.821 0 10 JCAE CC(C)CN(C)S(=O)(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 1309264456 IFCLBKZHGQLWLB-UHFFFAOYSA-N 454.615 0.386 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(Cc3cccnc3)n2CCN2CCOC[C@@H]2C)CC1 1313698511 FZFKNTKZWONAQZ-NRFANRHFSA-N 484.649 0.975 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCN2CCC[C@@H]2C)CC1 1313703408 IBYALCDCBLQTPY-RBUKOAKNSA-N 460.627 0.704 0 10 JCAE CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC(N2CCCCC2=O)CC1 1314537678 DXDAFCJTUDZEIP-UHFFFAOYSA-N 466.608 0.817 0 10 JCAE CN(C)C(=O)CCCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1314632882 HIIXVUMHYJNDIT-SFHVURJKSA-N 474.610 0.012 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCC[C@H]1OC 1315029416 BJNWXFNKFYEPFG-BBWFWOEESA-N 472.612 0.389 0 10 JCAE COCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)N2CCCCCC2)CC1 1316109374 AXCZBKVRWRVHEI-GOSISDBHSA-N 468.624 0.351 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCSCCCO)CC1 1359352917 MHCTXNAWFBWBKN-INIZCTEOSA-N 459.638 0.743 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)NCCc2ccccc2)CC1 1359373616 CCIMMDORQHBYHA-KRWDZBQOSA-N 491.618 0.306 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCOC(C)(C)C2)CC1 1359376661 FRQCHJMFDRQXMI-GOSISDBHSA-N 468.624 0.350 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(CC3CC3)n2C[C@H](N2CCOCC2)C(F)(F)F)CCO1 1359450960 IBLXQIXXOPKKSM-SJORKVTESA-N 460.501 0.835 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2CC2(N(C)C)CCCC2)CC1 1360297731 ASXQDOGKOCQPDL-UHFFFAOYSA-N 462.643 0.937 0 10 JCAE O=C(OCc1ccccc1)[C@@H](O)CNS(=O)(=O)c1cnn2cc(Br)cnc12 1464345677 BZUCAWHFCPLJHN-ZDUSSCGKSA-N 455.290 0.874 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N[C@H]3CCN(C(N)=O)C3)CC2=O)cc1 1464899754 DYHNMBQFDGFXIW-GJZGRUSLSA-N 451.549 0.339 0 10 JCAE O=C(Cc1ccc(S(=O)(=O)CC(F)(F)F)cc1)N1CCS(=O)(=O)[C@@H]2COCC[C@H]21 1468849974 CAUBFHBTQYMPMW-HUUCEWRRSA-N 455.476 0.980 0 10 JCAE COC(=O)c1cn(CCNC(=O)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)nn1 1477655851 HINBHIXZEALMEN-UHFFFAOYSA-N 450.521 0.465 0 10 JCAE Cc1ccccc1CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ncn(C)n2)CC1 1492594749 AYHSAAGLBZJHCJ-KRWDZBQOSA-N 473.607 0.696 0 10 JCAE Cc1csc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(=O)NC(C)C)CC2)n1 1492648668 DZMXSZFZXIXIIN-HNNXBMFYSA-N 484.652 0.348 0 10 JCAE Cc1nc(CCn2c(C(=O)NC(C)C)nnc2N2CCN(CC(=O)N3CCCCCC3)CC2)n[nH]1 1492684542 CHZIQMMZFGRWFL-UHFFFAOYSA-N 486.625 0.610 0 10 JCAE Cc1noc([C@H](C)N2CCN(c3nnc(CN4CCCC4=O)n3CC(=O)NCC(F)F)CC2)n1 1492976419 DCKSCULFEITRJF-ZDUSSCGKSA-N 481.508 0.356 0 10 JCAE CCc1ccccc1OCc1nnc(N2CCN(CCOC)C(=O)C2)n1Cc1cnnn1C 1498103683 HNEQFUYPYTWYAS-UHFFFAOYSA-N 454.535 0.891 0 10 JCAE CN(C1CCN(c2nnc(Cc3ccncc3)n2C[C@H]2CCCN2CCCO)CC1)S(C)(=O)=O 1503436498 GEGAVWGWDFZDHF-OAQYLSRUSA-N 491.662 0.971 0 10 JCAE CNC(=O)N1CCN(c2nnc(CN3CCCC3=O)n2CCC(=O)N2CCCCCC2)CC1 1503825673 GQIBAYUFHGOZCX-UHFFFAOYSA-N 460.583 0.655 0 10 JCAE NC(=O)C[C@@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2CC2CCS(=O)(=O)CC2)C1 1505334589 GNXLNQUJHAFXAL-INIZCTEOSA-N 452.581 0.431 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(C)(C)C)n3CCS(=O)(=O)NC(C)C)C[C@@H]2C)CC1 1508274694 RDXDHKIADWLIBL-HKUYNNGSSA-N 483.683 0.892 0 10 JCAE CC(C)(C)OC(=O)N1CCC(c2nnc(N3CCNC(=O)CC3)n2CCS(C)(=O)=O)CC1 1508633042 HHZVHMFVBHFSSR-UHFFFAOYSA-N 470.596 0.764 0 10 JCAE CC(C)Cc1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1509210070 DRMJYCMIMGWDBA-IBGZPJMESA-N 481.667 0.503 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1CC1CC(C)(C)C1 1510217181 GAUNJUAMDIVCHM-KBPBESRZSA-N 462.642 0.795 0 10 JCAE CC1CCC(N2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CC(=O)N(C)C)CC2)CC1 1512084034 BGNFMXDIDMHJJR-AQFXKWCLSA-N 455.629 0.677 0 10 JCAE CC[C@H](C)[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](N2CCCC2=O)C1)OC 1512759404 IALFDTVQSIQNLA-CADBVGFASA-N 498.650 0.873 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCN2CCOC2=O)CC1 1513197836 HANYJXXWSRPUJN-SJORKVTESA-N 476.582 0.108 0 10 JCAE CC[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](C(=O)NC)C1)N1CCCC1 1513430750 CFEYRFZMELKIJN-BRWVUGGUSA-N 455.629 0.725 0 10 JCAE CCN1CCN([C@@H]2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CCN3CCC[C@H](C)C3)C2)CC1 1515924458 ALSMSRZAIHQWMI-PWRODBHTSA-N 496.726 0.836 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(C(=O)N2CCC(C)CC2)CC1 1517628260 GVAKZFOMCVVFNZ-KRWDZBQOSA-N 481.623 0.253 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2CN(C(=O)OC(C)(C)C)C2)C1 1517653485 IBUSZRYDQGBVKW-DZGCQCFKSA-N 486.595 0.755 0 10 JCAE CO[C@]1(Cn2c(Cc3ccccn3)nnc2N2CCCN(S(C)(=O)=O)CC2)CCOC1 1517937839 DKUPEHAPWTWMCB-FQEVSTJZSA-N 450.565 0.541 0 10 JCAE COCCn1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC(N(C)C(C)=O)CC2)cn1 1519184578 BGXNGZJBTJNLKE-HNNXBMFYSA-N 482.611 0.227 0 10 JCAE C[C@@H](NC(=O)C1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 1523211745 GDSVVIKKESBHHT-CJNGLKHVSA-N 457.574 0.785 0 10 JCAE CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC3(CC2)COC(=O)N3)c1 1534649465 GRCLCRCDTWZREW-UHFFFAOYSA-N 452.533 0.488 0 10 JCAE CC(=O)Nc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(C(C)=O)CC2)cc1 1541010859 FXKLIAODOXMGQZ-AWEZNQCLSA-N 463.564 0.564 0 10 JCAE CC(C)OC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC=CO2)CCO1 1541746848 GSTLINVOUFWVHH-CEXWTWQISA-N 485.607 0.934 0 10 JCAE Cc1nccn1CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)NC(C)C)CC1 1542981201 AURONWKYIWPFMP-GOSISDBHSA-N 478.623 0.032 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCN(S(C)(=O)=O)[C@@H](C)C3)n2CC2([S@@](C)=O)CC2)n1 1543066509 FFMIUNSEWSSBPN-BEIWTESXSA-N 469.637 0.521 0 10 JCAE CCN(C)C(=O)Cn1c(COc2ccc(C)cc2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1547320062 FMWTVWQHNFEPHK-UHFFFAOYSA-N 499.616 0.625 0 10 JCAE 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CN1CCN(C(=O)OC(C)(C)C)[C@@H](CNC(=O)[C@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)C1 2332903585 JZUKOYHVJPXHDP-NXOAAHMSSA-N 472.583 0.385 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H]1CNC(=O)c1ccc(I)c(N)c1 2335087163 NBIKLCMSNRRVLO-MCIONIFRSA-N 477.299 0.944 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCNC(=O)[C@H]1C1CN(C(=O)OC(C)(C)C)C1)C(C)(C)O 2351780763 KNECFBDUIPMPKW-CABCVRRESA-N 470.567 0.845 0 10 JCAE CC(C)(C)OC(=O)N1CCN(CC2CN(C(=O)[C@H]3[C@H](O)[C@H](O)CN3C(=O)OC(C)(C)C)C2)CC1 2358723577 DKWWUCINWOGYRN-KZNAEPCWSA-N 484.594 0.339 0 10 JCAE COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)c3ccc(C)cc3)[C@@H](O)[C@@H](O)C2)C(N)=O)cc1 25428332 GADYXVGVIOECED-MYGLTJDJSA-N 467.522 0.367 0 10 JCAE biogenic COC(=O)CNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 33310058 ROQOJILUWYMBKS-UHFFFAOYSA-N 469.951 0.796 0 10 JCAE CC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@H](O)[C@H]1O 34000389 DXWGBJJLEDQBKS-CZIXKKEKSA-N 474.418 0.621 0 10 JCAE endogenous,in-man COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 257511800 PHHIEOZUONPPQY-HTKXWYGRSA-N 492.521 0.742 0 10 JCAE biogenic CC(=O)CCc1ccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 502063845 FWUWDHVSHNJMAD-SFHVURJKSA-N 453.561 0.697 0 10 JCAE CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCc1cnn(C)c1 510234533 BGBRNDJZEPSNJN-HXUWFJFHSA-N 477.587 0.554 0 10 JCAE CCCNC(=O)CN1CCC(NC(=O)C(=O)Nc2ccc(S(=O)(=O)C[C@@H]3CCCO3)cc2)CC1 514481296 KWONVXRDUIDDFM-IBGZPJMESA-N 494.614 0.685 0 10 JCAE CCOC(=O)c1csc(CN2CCN(S(=O)(=O)CCN3C(=O)CCCC3=O)CC2)n1 585194220 UWIFBLYGNVCCQK-UHFFFAOYSA-N 458.562 0.306 0 10 JCAE Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@H](c3nnc(-c4ccsc4)o3)C2)n(C)c1=O 585231931 ZHRVWGORDDZIFX-LBPRGKRZSA-N 455.500 0.951 0 10 JCAE CNC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)Cn2cnc3c(c(Br)nn3C)c2=O)c1 727221128 FYEUCRYVFRYWDC-JTQLQIEISA-N 491.302 0.823 0 10 JCAE CC(C)(C)OC(=O)N1CCN(CCNS(=O)(=O)c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)CC1 917916847 BLMGPDFEHOKZAG-INIZCTEOSA-N 496.586 0.955 0 10 JCAE CC(=O)N(c1nc(CN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cs1)C1CC1 1167772149 HVJUVYCNUGKRDM-OAHLLOKOSA-N 455.606 0.079 0 10 JCAE CCN(CC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1)Cc1cnn(C)c1 1191811247 IFAJIHLXZQQYQT-UHFFFAOYSA-N 451.549 0.910 0 10 JCAE O=C(Nc1cn2cc(Br)ncc2n1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 1269490911 DHDXLODAUSIWOD-VIFPVBQESA-N 455.294 0.596 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3cccc(C)n3)n2CCOCCS(C)(=O)=O)[C@H](C)C1 1286878137 OJLUWUARTRLIAD-MRXNPFEDSA-N 450.565 0.767 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCO[C@H](C)C2)n1Cc1ccc2c(c1)C(=O)NCC2 1291205078 DPAHGWMZVARNHD-CABCVRRESA-N 462.576 0.838 0 10 JCAE CCNS(=O)(=O)CCNC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 1292887711 FEDAGNFSMCUKIT-CYBMUJFWSA-N 453.970 0.466 0 10 JCAE CCCCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N1CCOCC1 1294195329 BJGYYZIJNZVBIV-MRXNPFEDSA-N 458.585 0.096 0 10 JCAE CCN(C1CCN(c2nnc(-c3cnn(C)c3)n2C[C@H]2CCCN2CCCO)CC1)S(C)(=O)=O 1295269032 AQBWFYWMSAYTIF-HXUWFJFHSA-N 494.666 0.776 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c(C)nnc2N2CCN(CC(=O)N3CCCCC3)CC2)CC1 1296183352 DHIJHQZVGATVFL-NRFANRHFSA-N 460.671 0.995 0 10 JCAE CCOc1cc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCN(S(C)(=O)=O)CC2)ccc1OC 1296714438 AEQORKPZDYNMEL-INIZCTEOSA-N 478.575 0.766 0 10 JCAE CNC(=O)c1cccc(CCn2c([C@@H]3CCC(=O)N3)nnc2N(C)[C@@H]2CCS(=O)(=O)C2)c1 1299049876 BWFDGJFBHRFREC-SJORKVTESA-N 460.560 0.455 0 10 JCAE COc1cccc(-c2nnc(N3CCN(CC(=O)NC(C)C)CC3)n2Cc2cnnn2C)c1 1300388170 CSCHORZASFAGJX-UHFFFAOYSA-N 453.551 0.777 0 10 JCAE COCC[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)N2CCOCC2)C1 1301514462 AJUOSDISXDCTLV-CEXWTWQISA-N 486.639 0.195 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(C)(C)O 1301994672 CYTUYLJCBANZQJ-KFWWJZLASA-N 481.641 0.030 0 10 JCAE CC(C)Cc1nnc(N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)n1CCN1CCOC[C@@H]1C 1302928276 DOKUHJKMIXQVTD-PMACEKPBSA-N 484.667 0.828 0 10 JCAE CC(C)Cc1nnc(N2CCN(CC(=O)N3CCCCC3)CC2)n1C[C@]1(O)CCS(=O)(=O)C1 1302958680 GTGIEJKEXHSJQD-JOCHJYFZSA-N 482.651 0.161 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC(=O)N[C@@H]3CCCC[C@H]32)n1CCS(=O)(=O)C(C)(C)C 1303346502 BNFGMDJJUDVFAB-HUUCEWRRSA-N 454.597 0.877 0 10 JCAE Cc1occc1CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N1CCOCC1 1304091818 GMYGGKVKCLXDOL-KRWDZBQOSA-N 482.563 0.008 0 10 JCAE Cc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)CCN2C[C@H](C)O[C@H](C)C2)c(=O)n1C 1304348683 DLHFXFAWRVMDOZ-KSZLIROESA-N 495.650 0.489 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCO[C@@H]([C@H]4CCCO4)C3)n2CCS(=O)(=O)N(C)C)n1 1304762162 AJLYXPARDPQVDM-QZTJIDSGSA-N 467.596 0.415 0 10 JCAE C[C@H]1C[C@@H](C)CN(CCCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](S(C)(=O)=O)C2)C1 1304923864 GKKURMXGIQTSSC-XDNAFOTISA-N 490.696 0.880 0 10 JCAE CC[C@@H]1C[C@H](C)CN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N1CCOCC1 1306295645 BFDPDKUELXETSK-GVDBMIGSSA-N 470.596 0.095 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCSCC2)CCS1 1306433039 HBLAUDJOBIJNHD-IAGOWNOFSA-N 490.721 0.992 0 10 JCAE COCCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCN2CCOCC2(C)C)C[C@@H]1C 1316117601 COMWLYHGGONUDS-IBGZPJMESA-N 463.627 0.782 0 10 JCAE CS(=O)(=O)NCCn1c(C2CC2)nnc1N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 1316362116 HARXKLBAPGLNHF-UHFFFAOYSA-N 465.555 0.605 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3cnn(C)c3)n2C[C@H](Cc2ccc(F)cc2)C(N)=O)CC1 1359388316 FHLXOVGSXDDCFU-KRWDZBQOSA-N 454.510 0.830 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3Cc3ncccc3N(C)C)C[C@@H]2C)CC1 1359397811 KGYFJRLVEFUSGB-PGRDOPGGSA-N 497.648 0.914 0 10 JCAE CC(C)NC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccccc1F 1360291869 GZYNWMULLRFCFZ-QGZVFWFLSA-N 468.555 0.911 0 10 JCAE Cn1ncc2c1CN(C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1cccc(C(F)(F)F)c1)C2 1449934464 GRJUAIMXLXFPIG-CQSZACIVSA-N 459.450 0.894 0 10 JCAE O=C(CN1C[C@H](CO)Cc2ccccc21)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1460160692 HUEXBBDZOJHHEH-LJQANCHMSA-N 459.568 0.995 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CC[C@@H](C)[C@@H](NC(=O)C(F)(F)F)C2)c1 1463466024 DUIIFBJPJZRCQR-HIFRSBDPSA-N 480.509 0.794 0 10 JCAE O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(OC[C@H]3CCOC3)c(F)c2)CC1 1474810021 DQJPBPFEJRWPFK-INIZCTEOSA-N 457.524 1.000 0 10 JCAE C[C@H]1CSCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N1CCCCC1 1494619655 CAHXJXRFTVQCEU-DLBZAZTESA-N 486.664 0.955 0 10 JCAE CCc1nc(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC[C@@H](C(N)=O)C2)cs1 1498302724 ANAKWPCIKKEHLU-CHWSQXEVSA-N 455.610 0.852 0 10 JCAE CCCCN(C)C(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2COCCO2)CC1 1500361037 FINTWJSDMLALAT-AEFFLSMTSA-N 486.639 0.779 0 10 JCAE CCn1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)[C@@H](C)CS(=O)(=O)CC)c1=O 1502235216 GDEUHQIXFPJUKU-RDJZCZTQSA-N 485.632 0.670 0 10 JCAE CCOC(=O)N[C@@H]1CCCN(c2nnc([C@]3(OCC)CCOC3)n2CCNS(C)(=O)=O)C1 1502524904 HTSBNPGHAVYDNO-BEFAXECRSA-N 474.584 0.194 0 10 JCAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc(C(=O)N2CCCC2)n1CCNC(=O)C(C)(C)C 1503234925 BTFAPKKVTAADTE-HNNXBMFYSA-N 456.613 0.936 0 10 JCAE CN(C)C(=O)CCn1c(Cc2cccnc2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1503367650 GEQSDZPFKCDQJZ-UHFFFAOYSA-N 454.579 0.487 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(CCCc3ccccc3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CCO1 1503775998 GFKAKSYGINXUBV-PMACEKPBSA-N 490.630 0.686 0 10 JCAE CNC(=O)CCn1c(-c2cc(OC)ccc2Br)nnc1N(C)CCNS(C)(=O)=O 1503809286 DYBHYQKQJSVZRL-UHFFFAOYSA-N 489.396 0.838 0 10 JCAE COC[C@H]1CN(c2nnc(CNC(=O)c3cccs3)n2CCCC(=O)N(C)C)CCO1 1504733706 DCRRGVGOLBUXTM-OAHLLOKOSA-N 450.565 0.990 0 10 JCAE COCCN1CCN(c2nnc(CNC(=O)c3cccs3)n2C[C@@]2(OC)CCOC2)CC1=O 1504924687 DKXYQHIDFLAAOC-NRFANRHFSA-N 478.575 0.370 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(C)n(C)c2=O)C1 1508190798 AJQMKSHQOOQDGG-MJGOQNOKSA-N 476.603 0.540 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2([S@](C)=O)CCC2)C1 1508344948 CZGBRSKGLDBSMC-JOIQHEEQSA-N 474.653 0.542 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@]2(C)CCCO2)CC1 1509883546 FMLCVDYXZAJJGX-UWJYYQICSA-N 484.623 0.675 0 10 JCAE 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CC[C@@H](C)N(C)CCn1c(C(=O)NC(C)C)nnc1N1CCN(c2ccc(C(N)=O)cn2)CC1 1727068450 ALEMJXQHMSWEEA-QGZVFWFLSA-N 471.610 0.967 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(C(N)=O)nc2)CCS1 1727815294 CVCQOAGMDFXDEB-NVXWUHKLSA-N 495.631 0.485 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3ccccc3OC)n2CC(=O)NCC2CC2)C1 1728680741 CUOGCOQURIURLB-INIZCTEOSA-N 462.576 0.998 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2Cc2c(C)nn(C)c2C)CCOC1 1728815882 DPJRXQCLXXATOK-HSZRJFAPSA-N 474.610 0.539 0 10 JCAE CCS(=O)(=O)NCCn1c(C2CCC2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1729224610 BCDXYAHXDASGLW-QGZVFWFLSA-N 453.613 0.228 0 10 JCAE CN1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CCS(=O)(=O)C(C)(C)C)CC1=O 1729601017 GGWQCGCDUWDVSC-UHFFFAOYSA-N 487.586 0.684 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(C2CCN(C(C)C)CC2)CC1 1729742324 FPEUFMOJQXKYNM-UHFFFAOYSA-N 479.655 0.223 0 10 JCAE COCCN1C[C@@H](Cn2c([C@H]3COc4ccccc4O3)nnc2N(C)CCS(C)(=O)=O)CC1=O 1730777404 DGFJZAMYEQCRKH-QFBILLFUSA-N 493.586 0.766 0 10 JCAE COCCN1CCN(c2nnc(-c3cccc(C)n3)n2C[C@]2(O)CCS(=O)(=O)C2)C[C@@H]1C 1730790716 ADHTWCCJQJZYAB-LAUBAEHRSA-N 464.592 0.355 0 10 JCAE CC(C)N1CCC(O)(Cn2c(-c3cnccn3)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)CC1 1741620232 DJPRQLODSKVRIV-KRWDZBQOSA-N 478.623 0.441 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ccccn3)CC2)n1CC(=O)NCC(F)(F)F 1741938164 HRHKUUSWVOVBMM-CYBMUJFWSA-N 490.512 0.288 0 10 JCAE CC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(C(N)=O)CC2)CCCC1 1742011671 CPCCTQVXGWJHNT-MRXNPFEDSA-N 454.597 0.893 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2C[C@@H](C)O[C@@]3(CCOC3)C2)n1C[C@@]1(O)CCSC1 1743223724 BJBDMIZBTNNHDP-BODMPHMZSA-N 461.610 0.141 0 10 JCAE CCc1cnc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@H](OC)C2)s1 1744428081 FLFAQKMLJSEYDH-ZFWWWQNUSA-N 456.594 0.903 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCCOC2)CC1 1745855185 CVDRHLBSDQBFDO-WBVHZDCISA-N 454.597 0.954 0 10 JCAE CCO[C@]1(c2nnc(N3CCO[C@@H](COC(C)C)C3)n2CCN2CCN(C(C)=O)CC2)CCOC1 1746736182 DIOCEKUTHIBSAV-ZJSXRUAMSA-N 494.637 0.725 0 10 JCAE CN1CC[C@](O)(Cn2c(Cc3cccnc3)nnc2N2CC[C@@H](C(=O)NCC(F)(F)F)C2)C1 1748053600 FDJQVZRKCJIURM-OXQOHEQNSA-N 467.496 0.835 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCCS2)C1 1748176976 CXWIYKOTDZXXCZ-OWCLPIDISA-N 472.637 0.469 0 10 JCAE CNC(=O)CCn1c(Cc2ccccc2OC)nnc1N1CCC(NS(C)(=O)=O)CC1 1748275023 GEPVBRIWKQMCSU-UHFFFAOYSA-N 450.565 0.532 0 10 JCAE COCCN(C)S(=O)(=O)[C@@H]1CCCN(c2nnc(Cc3ccc(F)cc3)n2CC(=O)N(C)C)C1 1749781454 GVYFMIKWJIUDSM-LJQANCHMSA-N 496.609 0.973 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(CC(C)C)n3CCCn3cnnn3)C[C@@H]2C)CC1 1749841236 PUOKHYQYXDVTMC-ICSRJNTNSA-N 458.615 0.932 0 10 JCAE CO[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2ccccc2F)C[C@H]1OC 1750188475 GVKGYMFULPZERO-OTWHNJEPSA-N 483.566 0.843 0 10 JCAE CC(C)[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(N(C)C)nc2)CCO1 1750680237 CDXYAHQENGHLFE-RBUKOAKNSA-N 493.634 0.982 0 10 JCAE Cc1ccc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(C)C(=O)C2)c(N2CCOCC2)c1 1751512563 CQIRPIBMLNXPLH-UHFFFAOYSA-N 455.563 0.888 0 10 JCAE C[C@H]1COCCN1CCn1c(N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)nnc1C(C)(C)C 1752419125 AXONVMCQHHZDIM-OALUTQOASA-N 484.667 0.927 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc([C@@H]2CCC(=O)N2)n1Cc1cccc(OCC(=O)N(C)C)c1 1761253629 HAPVFSMEZDSLET-SFHVURJKSA-N 471.562 0.705 0 10 JCAE C[C@H](c1ccco1)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1761351250 DGJQQFKTYZUVAE-HBUWYVDXSA-N 458.562 0.520 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(OC[C@@H]3CCOC3)CC2)n1CCc1ccn(C)n1 1761484161 CPGKWLDYWIMURU-IAGOWNOFSA-N 481.623 0.886 0 10 JCAE Cc1nc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(=O)N(C)C)CC2)sc1C 1761602779 HNBHQCLKLSAXOG-AWEZNQCLSA-N 484.652 0.220 0 10 JCAE Cc1ccc(N(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCCS2(=O)=O)cc1 1761798068 CPVCXYQMQBNLJT-SFHVURJKSA-N 498.631 0.723 0 10 JCAE CCC[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2CCN(C(C)=O)CC2)CCO1 1765644810 CVCNHPKOCMXDJJ-PMACEKPBSA-N 498.650 0.875 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3cccc(OC)c3)n2C[C@H](C)N2CCOCC2)CC1 1767214002 GWGHJISDBMVCHB-IBGZPJMESA-N 471.606 0.933 0 10 JCAE CNC(=O)c1cccc(Cn2c(C(=O)NC(C)C)nnc2N2CC[C@H](NC(=O)NC3CC3)C2)c1 1767640966 CLYUFQYYKZMGHG-SFHVURJKSA-N 468.562 0.865 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@@H]3CCCCO3)n2CCS(=O)(=O)N2CCSCC2)CC1 1767692997 GGKASVVZVFVBAI-KRWDZBQOSA-N 486.664 0.861 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(Cc3ccccc3F)n2CCC(=O)N2CCOCC2)CCO1 1767720858 GBAICGUDQFDKNA-GOSISDBHSA-N 460.510 0.208 0 10 JCAE CCS(=O)(=O)C1CCN(c2nnc(C)n2CCS(=O)(=O)N2CCSCC2)CC1 1768201883 GUZWHAABRQBBJZ-UHFFFAOYSA-N 451.640 0.369 0 10 JCAE COc1ccccc1-c1nnc(N2CCC[C@@H](CNS(C)(=O)=O)C2)n1CCS(C)(=O)=O 1768881243 COGSHEYGNYRWKP-HNNXBMFYSA-N 471.605 0.764 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(-c2ccccc2Cl)n1CC(=O)N1CCOCC1 1768942533 AOJOARPVJDSPGV-UHFFFAOYSA-N 456.956 0.443 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2ccccc2OC)nnc1N1CCC(C(=O)OC)CC1 1769376075 HRBGGDXSQJOSQE-UHFFFAOYSA-N 451.549 0.816 0 10 JCAE COc1ccc(CCC(=O)N2CCN(c3nnc([C@H]4CCC(=O)N4)n3CC(=O)N(C)C)CC2)cc1 1770114708 BGPOILCRINMKKH-LJQANCHMSA-N 483.573 0.607 0 10 JCAE COCCN(C)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)c2ccco2)CC1 1771076112 FWJOWWMLYFGMCA-GOSISDBHSA-N 494.618 0.704 0 10 JCAE CS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC2(CCCC2)C1 1771357084 FUSRCZDRHYBGML-HNNXBMFYSA-N 461.610 0.426 0 10 JCAE CS(=O)(=O)NC[C@@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2CCc2ccc(O)cc2)C1 1771364351 GIJBIUBDQVVCPR-FUHWJXTLSA-N 462.576 0.943 0 10 JCAE CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3C(=O)CCCNS(C)(=O)=O)cc2)CC1 1859256848 OTXUKRURBPWNBU-IBGZPJMESA-N 451.593 0.697 0 10 JCAE COc1cc(C(=O)NCCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 1859258440 JQIKVQMKLJCWJU-UHFFFAOYSA-N 451.501 0.796 0 10 JCAE Cc1c(NC(=O)[C@@H]2CSCN2C(=O)CCCNS(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 1860929482 HPDPDQGYBVFJIX-INIZCTEOSA-N 481.600 0.654 0 10 JCAE NC(=O)C[C@@H](NC(=O)c1ccc2nc(CCc3ccccc3)[nH]c2c1)C(=O)NCCN1CCOCC1 1860968259 MFVZECUIJUMLTL-JOCHJYFZSA-N 492.580 0.770 0 10 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CNS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccc(=O)n(-c4cnn(C)c4)c3)CC2)cc1 1133189304 DBMIVRPHHFABEK-UHFFFAOYSA-N 456.528 0.442 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@@H](c2nccn2C)C(C)(C)CO)c1 1143508950 DXCJQGWMXZNKLQ-SFHVURJKSA-N 453.565 0.488 0 10 JCAE CC(C)OCCS(=O)(=O)NCC(=O)N1c2ccccc2C[C@@H]1CNC(=O)C(F)(F)F 1162391192 BSBCARIJFNVHRQ-CQSZACIVSA-N 451.467 0.967 0 10 JCAE CCC[C@@H](C(=O)OCC)S(=O)(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1 1185769746 FMBIPGFNKBSEKM-HNNXBMFYSA-N 458.562 0.931 0 10 JCAE COc1ccc(CN2CC[C@H](NC(=O)N[C@H]3CCCN(CCN4CCOCC4)C3)C2=O)cc1 1221957624 HOACOSMHKJFIIG-UNMCSNQZSA-N 459.591 0.892 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)OC[C@@]3(C)C2)C1 1286855407 BOAMKCHHWZJNNW-DKICVRJWSA-N 483.595 0.178 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccc(-n3cncn3)c2)C1 1286906330 DHOKAFUXTWROJT-CRAIPNDOSA-N 487.590 0.622 0 10 JCAE CC(C)NC(=O)Cn1c(Cc2cn3ccccc3n2)nnc1N1CCN(S(C)(=O)=O)CC1 1288242249 HUHFCZHFYASYAQ-UHFFFAOYSA-N 460.564 0.123 0 10 JCAE CC(C)OC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2([S@@](C)=O)CC2)CC1 1288349092 HLMRFEGWOQEEFQ-NMEJYPJZSA-N 489.664 0.916 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)CCS(C)(=O)=O)n1Cc1ccc(-n2ccnc2)c(F)c1 1288791591 FKRHKKXGUQARHR-CQSZACIVSA-N 499.594 0.742 0 10 JCAE Cc1nc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)sc1C 1289148265 GZINWURFUHTFOW-SMDDNHRTSA-N 453.594 0.821 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc(-c2ccc(-n3cnnn3)cc2)n1CCCC(=O)N(C)C 1290978171 GKSKHADWCLTHAI-HNNXBMFYSA-N 452.523 0.456 0 10 JCAE CCN(c1nnc(Cc2ccncc2)n1CCS(=O)(=O)NC(C)C)[C@@H]1CCS(=O)(=O)C1 1295234492 CQQCSPKSTYHGPH-QGZVFWFLSA-N 470.621 0.605 0 10 JCAE CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)c2ccc(C)cc2)CC1 1297703528 AQYQQBDUVWLSOA-SFHVURJKSA-N 474.587 0.935 0 10 JCAE CCS(=O)(=O)NCCn1c(N2CCN(C(=O)N3CCOCC3)CC2)nnc1C(C)(C)C 1297789966 BJZYSOKOHGJALH-UHFFFAOYSA-N 457.601 0.089 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCOc1ncccc1F 1298781162 DBRAAICTGBFUSN-ZDUSSCGKSA-N 461.541 0.274 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1scnc1C 1299191371 CMPUHJWBVBOAAE-HNNXBMFYSA-N 485.636 0.581 0 10 JCAE CNC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(c2ccc(O)cc2)CC1 1299250609 DOADGPMTFRSJMO-LJQANCHMSA-N 492.602 0.837 0 10 JCAE COc1cc2c(cc1OC)CN(c1nnc(-c3cnccn3)n1CCNS(C)(=O)=O)CC2 1299961343 HDYKHHHWKMFMDM-UHFFFAOYSA-N 459.532 0.864 0 10 JCAE O=S1(=O)CC[C@H](c2nnc(N(CCO)Cc3ccccc3)n2CCCN2CCOCC2)C1 1303119678 GCWNHWDZEPREBE-FQEVSTJZSA-N 463.604 0.901 0 10 JCAE CC(C)Oc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)CC[C@@H]3C2)cn1 1303509466 HKFINTAWCSMJOB-DOTOQJQBSA-N 477.591 0.930 0 10 JCAE C[C@@H](CC(N)=O)N(C)c1nnc(COc2ccccc2F)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1303651674 CUPNZTLJBWQFTE-LSDHHAIUSA-N 468.555 0.978 0 10 JCAE C[C@@H](CN1CCOCC1)Cn1c(CNC(=O)c2cccs2)nnc1N1CC(=O)N(C)C[C@H]1C 1303760082 AUHVCTGYTCBMOD-DLBZAZTESA-N 475.619 0.905 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](c3ccnn3C)C2)n1CCc1ccn(C)n1 1303846648 BBFRAKNFHZAPRI-HZPDHXFCSA-N 461.596 0.982 0 10 JCAE Cc1nc(C)c(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N(C)C[C@H]2C)s1 1304637948 AWUZEIRWQKQUKP-DGCLKSJQSA-N 455.610 0.871 0 10 JCAE C[C@H]1CN(c2nnc(-c3cnccn3)n2CCS(=O)(=O)N(C)C)C[C@H]1NC(=O)OC(C)(C)C 1305164134 DKQODVGQRYZZJF-GOEBONIOSA-N 480.595 0.976 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)N(C)C)C[C@@H](C(F)(F)F)O1 1305187747 FIDHQMOIGIDPEG-MCIONIFRSA-N 498.528 0.245 0 10 JCAE CC[C@@H](C)N(C)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)N1CCOCC1 1305616583 HCXMFZOZNRQSOP-IAGOWNOFSA-N 456.613 0.206 0 10 JCAE CCCN1CC[C@@H](Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(C(=O)NCC)CC2)C1 1307042687 FSPVDNBLKMTVSA-QZTJIDSGSA-N 467.640 0.764 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@@H](C(N)=O)C3)n2CCN2CCOC(C)(C)C2)CCOC1 1314118550 DLIBKJPEGJJNPJ-VGOFRKELSA-N 450.584 0.743 0 10 JCAE CCO[C@]1(c2nnc(N3CCCN(C(=O)C(C)C)CC3)n2CCS(=O)(=O)N(C)C)CCOC1 1314122695 GZRNJOQOWOWLAX-OAQYLSRUSA-N 486.639 0.516 0 10 JCAE CCOc1ncccc1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(NC(=O)COC)CC1 1314233281 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C[C@H]1CCCN(S(=O)(=O)c2ccc(CNC(=O)N[C@@H]3CCN(S(C)(=O)=O)C3)cc2)C1 1468122723 HARCOMZIVUXNRY-DOTOQJQBSA-N 458.606 0.940 0 10 JCAE NS(=O)(=O)c1cccc2c1CCN(C(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C2 1471428759 FUEGUYNLQCZNIQ-UHFFFAOYSA-N 459.496 0.866 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCS(=O)(=O)N(C)C)CC(C)(C)C1 1494362835 IFYNQMVAUZFXMV-JKSUJKDBSA-N 492.668 0.375 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc(C(=O)N3CCCC3)n2CCN2CCOC[C@@H]2C)C[C@@H](C)O1 1494589856 FSBNHSSXXDEFMF-SLFFLAALSA-N 463.627 0.780 0 10 JCAE CCN(C)C(=O)Cn1c(Cc2cn3ccccc3n2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1501426589 GVPSCPSDJGOFHF-SFHVURJKSA-N 454.535 0.336 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@@H](S(C)(=O)=O)C3)n2C[C@H]2CCCCS2(=O)=O)CCOC1 1502684513 HDVLMEXLAPQOFX-GPMSIDNRSA-N 476.621 0.521 0 10 JCAE CO[C@]1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS[C@@H](C(C)C)C2)CCOC1 1504053890 FQJPHLPIMQZEOL-QKLQHJQFSA-N 489.664 0.994 0 10 JCAE COc1ccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCCC[C@@H](S(C)(=O)=O)C2)cn1 1504263037 DYAVJRSXCIPOAF-GDBMZVCRSA-N 486.620 0.744 0 10 JCAE COCCN1CCN(c2nnc(Cc3ccncc3)n2CCS(=O)(=O)C(C)(C)C)CC1=O 1504922228 GRYUHKPWZZPYMB-UHFFFAOYSA-N 464.592 0.772 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2OCCC2(C)C)CC1 1508176306 DTXDOYKKQIFOLJ-RTBURBONSA-N 498.650 0.873 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@H]3CCCOC3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1508192424 GJUXSMICIFTBJQ-UWVAXJGDSA-N 455.581 0.026 0 10 JCAE CC(C)(O)CCn1c(Cc2ccccn2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1508727444 BIJTVEDWGKGHGB-UHFFFAOYSA-N 457.579 0.406 0 10 JCAE CC[C@H](C)N(C)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(CC)[C@H]1CCS(=O)(=O)C1 1513149317 FQWGFXNTFQSXFN-ULQDDVLXSA-N 461.654 0.924 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCCN1CCCCCC1=O 1513972556 ARVSOXJUDWMPSG-HZPDHXFCSA-N 469.612 0.396 0 10 JCAE CC[C@@H]1C[C@H](C)CN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1 1514026197 FUCHJEHKNXPKPM-PFRQMTDMSA-N 456.613 0.302 0 10 JCAE CCN(CCCn1c(-c2cnccn2)nnc1N1CC[C@H](S(C)(=O)=O)C1)S(C)(=O)=O 1515710359 BGSFAXRJSCZLCV-AWEZNQCLSA-N 457.582 0.030 0 10 JCAE CCOC(=O)N[C@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2CCCN(CC)S(C)(=O)=O)C1 1516073928 HGEOGFGBRHFRTF-JKSUJKDBSA-N 485.611 0.616 0 10 JCAE CCOC[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cccc(S(=O)(=O)NC)c2)C1 1516659059 DENUFPHEFDXHTQ-ZWKOTPCHSA-N 497.643 0.999 0 10 JCAE CN(C)C(=O)CC1CCN(c2nnc(CN3CCCC3=O)n2CC2(S(C)(=O)=O)CC2)CC1 1516957476 DYMZSTCPBIHKEK-UHFFFAOYSA-N 466.608 0.672 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc(-c2cnn(-c3ccccc3)c2)n1CC(=O)N1CCOCC1 1517452743 BBLZLTUKVZQWET-QGZVFWFLSA-N 466.546 0.808 0 10 JCAE COC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@](C)(C(N)=O)C2)CCCCC1 1517937208 HTXGCVWKVXMWBA-OXJNMPFZSA-N 484.623 0.662 0 10 JCAE COc1cccc(C(=O)NCCn2c(C(=O)N3CCCC3)nnc2N2CCS(=O)CC2)c1 1518346303 BGBHISGJZRYMJB-UHFFFAOYSA-N 460.560 0.521 0 10 JCAE C[C@H]1CN(c2nnc(Cc3ccccn3)n2CC(C)(C)N2CCOCC2)CCN1S(C)(=O)=O 1520802107 HBVQGRRJNOFSAH-SFHVURJKSA-N 477.635 0.845 0 10 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CC(C)NC(=O)c1nnc(N(C)CCN2CCOC(C)(C)C2)n1C[C@@H](C)N1CCOCC1 1509603582 BIKMGEGBGPUCFH-GOSISDBHSA-N 451.616 0.684 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)c3ccc(O)cc3)CC2)n1C[C@H]1CCOC1 1510206396 CYWOMAVRKAGXQO-JKSUJKDBSA-N 478.575 0.593 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCOc1ccc(Cl)cn1 1511967806 BWLRFBBEOKQPRH-UONOGXRCSA-N 468.967 0.975 0 10 JCAE CC[C@]1(C)CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(C(N)=O)CCCC2)CCO1 1513581621 BAJXVTQTBOVUMF-OXJNMPFZSA-N 484.623 0.662 0 10 JCAE CCN1CCN([C@@H](C)Cn2c(CN3CCCC3=O)nnc2N2CCC[C@@H](CNC(C)=O)C2)CC1 1515902462 FIMFLAYSYHAOMB-FPOVZHCZSA-N 474.654 0.779 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@]2(CCO[C@H]2C)C1 1515963261 GEBOXEQNLJKGJF-MRUHUIDDSA-N 469.608 0.727 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccc(NC(C)=O)cc2)C1 1516015190 HHNUINKFFNVZDC-GOSISDBHSA-N 477.591 0.941 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(C)(C)CCOC)C1 1516022606 FOUXNRXPANVZOL-HZPDHXFCSA-N 477.653 0.761 0 10 JCAE COc1cc(F)cc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2C[C@H](OC)[C@H](OC)C2)c1 1518027184 FHAGTOGJIARJSK-CEXWTWQISA-N 499.565 0.657 0 10 JCAE COC[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)c2ccc(O)cc2)CC1)OC 1518725786 BQQPKJATWTUGLT-HKUYNNGSSA-N 493.586 0.510 0 10 JCAE COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCO[C@H](c2ccnn2C)C1 1536598156 HZQXYQKRBBEEMS-IBGZPJMESA-N 450.517 0.663 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@](C)(C(=O)N(C)C)C(F)(F)F)c1 1538632664 IAQBKBQXCIXSMC-MRXNPFEDSA-N 454.471 0.404 0 10 JCAE CC(C)[C@](C)(O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(C(=O)N2CCOCC2)CC1 1541296419 DPJHATNBYFSMAA-XMSQKQJNSA-N 483.635 0.662 0 10 JCAE Cc1nc(CCn2c(C(=O)N3CCCC3)nnc2N2CCCC[C@@H](S(C)(=O)=O)C2)n[nH]1 1542932832 BMVQSFLVCGKAFZ-OAHLLOKOSA-N 450.569 0.587 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc(-c2nnc(O)c3ccccc23)n1CCCS(C)(=O)=O 1543488635 CTPGJHCSFDBELH-ZDUSSCGKSA-N 459.532 0.696 0 10 JCAE CC[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CCOC)C(=O)C1)N1CCCC1 1545992077 DSFNCBBUZSWNND-QZTJIDSGSA-N 468.624 0.350 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H]3COc4ccccc4O3)n2CCNS(C)(=O)=O)CCN1CCOC 1546752611 ARTMVBIVJXGIOU-YLJYHZDGSA-N 494.618 0.887 0 10 JCAE CCOCc1nnc(N2CCN(CC(F)(F)F)CC2)n1CCS(=O)(=O)N1CCSCC1 1548177483 BXJUIAMKQUMEEQ-UHFFFAOYSA-N 486.586 0.878 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2cccc(OC)c2)nnc1N(C)CC(=O)N1CCOCC1 1552378406 BWKAGUMFRIJDOK-UHFFFAOYSA-N 466.564 0.188 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H]1CCN(CC(F)(F)F)C1 1554303859 HVCQLHSZYLNYAO-OLZOCXBDSA-N 467.518 0.099 0 10 JCAE CO[C@H](C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](CNC(=O)OC(C)(C)C)C1 1554599955 ADMFWEZAYRUXEG-BZUAXINKSA-N 473.596 0.945 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2N(C)CCCC2(C)C)CC1=O 1555578655 AFTLWNDQLVUULE-IRXDYDNUSA-N 485.655 0.304 0 10 JCAE O=C(Cn1c(Cc2ccccn2)nnc1N1CC[C@H](NC(=O)NC2CC2)C1)NCC(F)(F)F 1556014559 DWQYTAQEOYPZJY-HNNXBMFYSA-N 466.468 0.983 0 10 JCAE C[C@@H]1CCN(C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)CCS1 1556193793 BKRQJDCHSBBQKJ-UKRRQHHQSA-N 457.574 0.724 0 10 JCAE COc1ccc(CCN2C[C@@H](C(=O)NC3CCN([C@@H]4CCOC4=O)CC3)CC2=O)cc1OC 1597140814 CZWDDIHQOQMHCV-PKOBYXMFSA-N 459.543 0.991 0 10 JCAE CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CSC[C@@H]2C(=O)NC(C)(C)C)c1 1598441597 CAJDHJRDVVFQMU-OAHLLOKOSA-N 456.590 0.483 0 10 JCAE CC(C)NC(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(F)(F)F)[C@H](C)C1 1609522377 DSAMIAYOQUUGCO-ZIAGYGMSSA-N 483.561 0.876 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCCN(C(=O)C2CC2)CC1 1610292875 GPZATWGXLISPLA-UHFFFAOYSA-N 464.596 0.455 0 10 JCAE Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N[C@H](C)C(=O)N1CCS(=O)(=O)CC1 1611544078 ABXSFYAYMJOMPW-CQSZACIVSA-N 459.590 0.447 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](Cn3cccn3)C2)n1C[C@@]1(C)CCCO1 1611713294 HPGRJDGZUQNWRO-TXPKVOOTSA-N 453.569 0.559 0 10 JCAE C[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(C(N)=O)nc2)CCN(C2CCC2)C1 1612894208 AHMLARAQWOLYJJ-HZPDHXFCSA-N 490.634 0.741 0 10 JCAE CC[C@@H](C)NC(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1613433357 BJZTZVYHUNXFMU-CVEARBPZSA-N 492.606 0.072 0 10 JCAE CN1CCN(C(=O)CN2CCC(N(C)C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)CC1 1615428777 DLXPVVDCPWVOJX-SFHVURJKSA-N 459.566 0.875 0 10 JCAE CCN(CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)O[C@]2(CCOC2)C1)C1CC1 1615627825 AVHLJXYUCGYKOG-TWOQFEAHSA-N 456.613 0.757 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](N2CCCC2=O)C1 1615902628 BVOSILGJMCBPNJ-CVEARBPZSA-N 483.639 0.642 0 10 JCAE COc1ccccc1N1CCN([C@@H]2[C@H](CNC(=O)c3cccc(F)c3)O[C@@H](CO)[C@H]2O)CC1 1616085625 ZIVLUUFIRLMNCK-MYDTUXCISA-N 459.518 0.876 0 10 JCAE COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)c3ccccc3)[C@H](O)[C@@H]2O)CC1 1616174347 RUPBMYUQZJVAHL-SCDRESIJSA-N 469.538 0.653 0 10 JCAE CCO[C@]1(c2nnc(N3CCO[C@H](COC)C3)n2CC2(C(N)=O)CCOCC2)CCOC1 1616266812 FSPBRIYCQCSEHL-HRAATJIYSA-N 453.540 0.064 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)N3CCOCC3)CC2)n1Cc1cnn(CCOC)c1 1616899086 AGNBXCHNODWFIA-UHFFFAOYSA-N 462.555 0.280 0 10 JCAE CN(C)C(=O)C1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)CCCC1 1617568082 HEKXPNXHYOVPQK-HZPDHXFCSA-N 487.648 0.452 0 10 JCAE CN(C1CCN(c2nnc(C3CCC3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1)S(C)(=O)=O 1617788527 CARPRNQCVACAMQ-OAHLLOKOSA-N 474.653 0.687 0 10 JCAE CC[C@@](O)(C(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1)c1cccc(Cl)c1 1618484077 DYAJORAJXRTNDV-XLIONFOSSA-N 457.980 0.385 0 10 JCAE COc1ccc(-c2nnc(N3CC[C@H](C(N)=O)C3)n2CCS(=O)(=O)N(C)C)cc1OC 1619184836 CGSJDXTZLLICSX-AWEZNQCLSA-N 452.537 0.165 0 10 JCAE COc1ccc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)CCNC(=O)C(C)C)cn1 1619284352 HHVOUNFUZWFAOC-QGZVFWFLSA-N 495.606 0.271 0 10 JCAE COCC1(CCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@H](C(=O)OC)C2)CCC1 1619639716 FQJGXVIWGQMWJU-IAGOWNOFSA-N 485.607 0.817 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCNC(=O)CC3)n2CCSC(F)(F)F)C1 1620171555 DTYAFNZSMRHDPW-NSHDSACASA-N 472.515 0.190 0 10 JCAE COc1cc(OC)cc(C(=O)NCC(=O)Nc2cnn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c1 1620981939 GIMOSACKLVIMAV-HUUCEWRRSA-N 459.503 0.905 0 10 JCAE COc1ccc(C(=O)N(C)C[C@H](O)CN2CCOCC2)cc1S(=O)(=O)NC1CCCC1 1621729880 HLXYMSLQRXKMJC-SFHVURJKSA-N 455.577 0.681 0 10 JCAE O=C(CCC(=O)N1CCN(c2ccccn2)CC1)N1CCCN(CC(=O)N2CCCC2)CC1 1627180754 HNHBKTFYVRULKD-UHFFFAOYSA-N 456.591 0.667 0 10 JCAE COc1ccc(C(=O)N2CCO[C@@H](c3nn[nH]n3)C2)cc1S(=O)(=O)N1CCCCCC1 1628288290 GLZLESKIQABZKH-MRXNPFEDSA-N 450.521 0.987 0 10 JCAE C[C@H]1CN(C(=O)c2sccc2S(=O)(=O)N2CCC(CO)CC2)CCS(=O)(=O)C1 1632938569 BKHYKITVHJIVAU-ZDUSSCGKSA-N 450.604 0.648 0 10 JCAE CO[C@@H]1CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)N2CCS(=O)(=NS(C)(=O)=O)CC2)C1 1637547646 GOFULAQVDSKNLU-GUYCJALGSA-N 453.583 0.671 0 10 JCAE Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)N2CCC[C@H](C(=O)N(C)C)C2)cc1C 1645229126 CIUJQROYNKBLEW-FUHWJXTLSA-N 452.577 0.543 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)CN1CCN(S(C)(=O)=O)CC1 1647968940 DRWAHPFBWZDKGB-IEBWSBKVSA-N 452.577 0.871 0 10 JCAE CN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)CC1 1665529659 BSIDQHLWDMIUHI-FQEVSTJZSA-N 456.568 0.869 0 10 JCAE COC(=O)[C@@H]1CCN(C(=O)Nc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)C[C@@H]1C 1667039080 AJAGUMLEJCRXPR-YSVLISHTSA-N 473.573 0.815 0 10 JCAE CN(C[C@@H]1CCCN(C(=O)NC2CCN(S(=O)(=O)C(C)(C)C)CC2)C1)S(C)(=O)=O 1671590673 CKOFOTQGOAZVMO-HNNXBMFYSA-N 452.643 0.892 0 10 JCAE CC(C)NS(=O)(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)CN2CCOCC2)CC1 1677852560 FVHILPMPHFTBGV-FQEVSTJZSA-N 453.609 0.500 0 10 JCAE Cn1nc2c(cc1=O)CN(C(=O)NC[C@H](Cc1cccc(F)c1)C(=O)N1CCOCC1)CC2 1686368174 AQGACWVQHXVSHJ-KRWDZBQOSA-N 457.506 0.705 0 10 JCAE CC(C)(C)Cc1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1C[C@H]1CCS(=O)(=O)C1 1691173227 DTSUBSMOEHOECT-GOSISDBHSA-N 482.651 0.282 0 10 JCAE CC(C)Cc1nnc(N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1692224626 HCOJVDFKAOURMR-XXBNENTESA-N 496.678 0.549 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(=O)N3CCCC3)CC2)n1C[C@@]1(O)CCC[C@@H]1C 1692536199 BMVMRICQTMSDPO-MBSDFSHPSA-N 461.611 0.712 0 10 JCAE C[C@H](CN1CCCC1)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CC(N)=O 1692728054 FFKJVDLQHRDGTB-BRWVUGGUSA-N 471.628 0.043 0 10 JCAE CCCC(=O)NC[C@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2(O)CCN(C)C2)C1 1695023614 CDGMDILNZWSWLA-WZONZLPQSA-N 461.611 0.713 0 10 JCAE CCCNC(=O)Cn1c(-c2nn(CC)c(=O)c3ccccc23)nnc1N1CCO[C@@H](CNC(C)=O)C1 1695443037 AGZAIGIEZTWRGM-KRWDZBQOSA-N 496.572 0.542 0 10 JCAE CN(C)C(=O)CCn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCC(CC(N)=O)CC1 1696584805 IAHIYNSWFSQKEI-UHFFFAOYSA-N 466.546 0.762 0 10 JCAE CN(C1CCN(c2nnc(C(C)(C)C)n2Cc2nnnn2CC2CC2)CC1)S(C)(=O)=O 1696649602 AGNYBOIFHIBVDX-UHFFFAOYSA-N 451.601 0.881 0 10 JCAE CO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(N(C)C)CCSC2)C1 1698275856 CZYWOSRVROVEHW-GJYPPUQNSA-N 474.653 0.273 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(-c4ccccc4)n3CCCNS(C)(=O)=O)C[C@@H]2C)CC1 1706000242 INVPDLAUHPRPED-GHTZIAJQSA-N 489.646 0.873 0 10 JCAE 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C[C@H](NC(=O)OC(C)(C)C)[C@](C)(C(=O)O)N1C[C@@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C1 2323413611 RLKIMSMWVFYYJS-VZVWNTEVSA-N 454.446 0.597 0 10 JCAE COc1cc(C=CC(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCCN2CCOCC2)cc(OC)c1OC 2323701172 OTSNIHCKHJHOSI-ZWKOTPCHSA-N 463.531 0.136 0 10 JCAE CC(C)(C)OC(=O)NC1(C(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2C(=O)O)CCN(Cc2ccccc2)CC1 2332874272 VQAMBQYMTASXFW-KZNAEPCWSA-N 463.531 0.563 0 10 JCAE CC(C)(C)OC(=O)N(CCO)[C@H]1CCCN(C(=O)[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2332880794 ZAUGQMORXNYTHB-NXOAAHMSSA-N 473.567 0.548 0 10 JCAE CC(C)(C)OC(=O)N(CCCO)CCC(=O)N1C[C@@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C1 2342683598 RCDUURPVHXAEPP-OLZOCXBDSA-N 468.473 0.377 0 10 JCAE CS(=O)(=O)Nc1cc(C(=O)N2CCCN(c3ncccn3)CC2)ccc1N1CCNCC1 33033156 JIUKRGDPNBNZBW-UHFFFAOYSA-N 459.576 0.610 0 10 JCAE CCOC(=O)/C=c1/s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1CC(=O)NCc1ccco1 33528074 HEIULPJSRXOHGP-IVGCYQQZSA-N 470.503 0.778 0 10 JCAE CC(C)(CC(=O)O)CC(=O)N[C@@H]1CO[C@H]2[C@@H](n3nnnc3Oc3ccc(-n4cncn4)cc3)CO[C@@H]21 36364124 MSMJRSLRGKSZIB-GJJHYRHESA-N 498.500 0.761 0 10 JCAE biogenic Nc1ccc(C[C@@H]2CN(CC(=O)O)CCN(CC(=O)O)Cc3cccc(n3)CN2CC(=O)O)cc1 165542098 IIAXZQMTBYDWOZ-OAQYLSRUSA-N 485.541 0.449 0 10 JCAE CCN1C[C@@]2(C)CC[C@H](OC)[C@@]34[C@H]2[C@H](O)[C@@]2(OCO[C@]25C[C@H](OC)[C@H]2C[C@]3(O)[C@H]5[C@@H]2OC)[C@@H]14 253590371 GLMFFCVWRKKBJB-DHCROILASA-N 465.587 0.779 0 10 JCAE biogenic NC(=O)C1CCN(C(=O)C2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)CC2)CC1 514338617 HNHIRMKRWHWNIE-KRWDZBQOSA-N 482.628 0.864 0 10 JCAE CCOC(=O)N1CCC(NC(=O)NCCNC(=O)c2ccc(CS(C)(=O)=O)cc2)CC1 586429830 DHMHHYHMTMNNCL-UHFFFAOYSA-N 454.549 0.881 0 10 JCAE COCCNC(=O)C1CCN(C(=O)C(=O)Nc2ccc(S(=O)(=O)C[C@H]3CCCO3)cc2)CC1 596472145 AHKNASFAUVSKSA-GOSISDBHSA-N 481.571 0.579 0 10 JCAE Cc1nn(C)c(C)c1CCNC(=O)[C@@H]1CC(=O)NCCC(=O)N(C)CCOc2ccccc2C(=O)N1 643567905 CXSDASZYCFWTAB-FQEVSTJZSA-N 498.584 0.241 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](CNS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)[C@@H](O)C1 703973644 NQLADNQIBVBIDF-CJNGLKHVSA-N 453.517 0.430 0 10 JCAE CO[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)O 757338495 ZVIXBPODJJPQFD-IBGZPJMESA-N 455.467 0.857 0 10 JCAE COC(=O)[C@]1(C)CCCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)cc(OC)c1OC 1128082231 GHIUMGQNLVSYDK-FQEVSTJZSA-N 456.517 0.892 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H]1CN(C(=O)CNS(=O)(=O)c2ccc3c(c2)COC3)CCO1 1138304793 GSDCNXCKOWPPRE-MRXNPFEDSA-N 455.533 0.747 0 10 JCAE CCS(=O)(=O)CC(=O)N1CC[C@H]2[C@H](C1)NC(=O)N2C1CCN(C(=O)OC(C)(C)C)CC1 1161790798 ACHJONAYTMFGIH-HOTGVXAUSA-N 458.581 0.815 0 10 JCAE CC(C)c1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)N2CC[C@H]3COC(=O)N[C@@H]3C2)cc1 1164685861 BKBHQXSAZHGTSV-DKKFBQAASA-N 451.545 0.891 0 10 JCAE CCOC(=O)Cc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccon3)CC2)c1 1210350011 GISGXXKPBDDSFW-UHFFFAOYSA-N 457.530 0.617 0 10 JCAE C[C@@H](NC1(CNC(=O)NCCS(=O)(=O)N2CCOCC2)CCOCC1)c1ccccc1 1221550554 DKLCMWBDYCMHKX-GOSISDBHSA-N 454.593 0.848 0 10 JCAE COc1ccc(CN2CC[C@@H](NC(=O)N[C@@H]3CCCN(CCN4CCOCC4)C3)C2=O)cc1 1221957621 HOACOSMHKJFIIG-IFMALSPDSA-N 459.591 0.892 0 10 JCAE CN(C)C(=O)[C@@H]1CCC[C@H](NC(=O)N2CCN(S(=O)(=O)NCc3ccccc3)CC2)C1 1222024988 CFCBXAZITHVEOF-MOPGFXCFSA-N 451.593 0.995 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](C)Oc2ccccc2F)CCO1 1286936416 CTYBBANLGWAPQC-HLLBOEOZSA-N 498.581 0.836 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(-c2ccc[nH]2)nnc1N1CCC(N2CCCNC2=O)CC1 1288267514 BUXNWZVAVNNCRW-UHFFFAOYSA-N 464.596 0.985 0 10 JCAE COCC(=O)Nc1cccc(CNC(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2)c1 1290721818 DSWBILVEQGNZDM-KRWDZBQOSA-N 455.920 0.881 0 10 JCAE CC1CCN(CCCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(C)C(=O)[C@H]2C)CC1 1291182183 GMWPSJWKSWRUOD-QZTJIDSGSA-N 452.625 0.969 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CC1(O)CCC1 1295873046 CBWROZGVTCZHJC-UHFFFAOYSA-N 485.632 0.981 0 10 JCAE CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2cnn(CCOC)c2)C[C@@H]1C 1296156711 CASFMQOTGIUESZ-WMZOPIPTSA-N 451.597 0.602 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](C)OC2(CCOCC2)C1 1298914490 BCEYBEALVPAGQY-HUUCEWRRSA-N 472.612 0.435 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(COc3ccc(OC)cc3)n2CCN2CCSCC2)CCO1 1299156889 FIAHGNKILMIMIE-IBGZPJMESA-N 476.603 0.866 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(Cc3ccncc3)nnc2N2CCN(C)C(=O)[C@H]2C)c1 1299295372 FKFVFJPGYAFYJR-MRXNPFEDSA-N 469.571 0.887 0 10 JCAE COc1ccc(CCc2nnc(N3CCN(C(=O)[C@H]4CCCO4)CC3)n2CCS(C)(=O)=O)cc1 1300125394 CTXMTBAKOHVEKO-HXUWFJFHSA-N 491.614 0.944 0 10 JCAE CC(=O)N1CCN(CCn2c(-c3cc(Br)c[nH]3)nnc2N(C)[C@@H](C)CC(N)=O)CC1 1301763635 GURQLWQPLLVFQG-ZDUSSCGKSA-N 481.399 0.900 0 10 JCAE COCCN1CCN(c2nnc(C(=O)NC(C)C)n2Cc2cccc(OC)c2OC)CC1=O 1301869384 BZZJPTZTSGGTKB-UHFFFAOYSA-N 460.535 0.777 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[C@H]2CCCCO2)CC1=O 1303195946 FUXKTXKGBYCUOC-MOPGFXCFSA-N 498.650 0.875 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCN(C)C(=O)OC(C)(C)C 1303433248 DBAUTRXRKNKVCI-AWEZNQCLSA-N 475.616 0.716 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H](C)CC(N)=O)n1CC1(N(C)C)Cc2ccccc2C1 1303805263 CKQFNRHNVLACNZ-CVEARBPZSA-N 477.635 0.688 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)[C@H]2C)n1Cc1cccc(N2CCCC2=O)c1 1303858429 CRYZWOBGXLDBMB-JKSUJKDBSA-N 489.602 0.730 0 10 JCAE CCS(=O)(=O)c1ccc(CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1 1307571141 BZYZNBASRZGGED-KRWDZBQOSA-N 450.604 0.115 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCC=CO2)C1 1314001461 GHHQKDDETMHUTP-RRFJBIMHSA-N 462.598 0.099 0 10 JCAE CN(CCN1CCOC(C)(C)C1)c1nnc([C@@H]2CCOC2)n1CCC(=O)N1CCOCC1 1314871442 BGGFQLFKPZWCOG-GOSISDBHSA-N 450.584 0.578 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccc(Br)s2)nnc1N1CCS(=O)CC1 1315063888 CGQCMIWXBPERLJ-UHFFFAOYSA-N 468.424 0.887 0 10 JCAE COc1cc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@H](C(N)=O)C2)ccc1C 1315315137 AAYBLLFMWIHSKT-FUHWJXTLSA-N 478.575 0.288 0 10 JCAE COC[C@H](Cn1c(-c2cc(OC)cc(OC)c2)nnc1N1CCN(S(C)(=O)=O)CC1)OC 1315795171 IANHKCRVTOQPGB-SFHVURJKSA-N 469.564 0.705 0 10 JCAE COCC1(C)CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N2CCOCC2)CC1 1315827072 AZIOQFKGYMCGIM-MRXNPFEDSA-N 472.612 0.390 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(c2nnc(C(C)(C)C)n2C[C@]2(O)CCN(C)C2)C1 1316072287 ICNMRGPCXHFBLV-UWJYYQICSA-N 472.656 0.519 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@](C)(O)c2ccccc2)CCO1 1359449065 BSOXOTHEIJOFIC-LRXVAGHRSA-N 477.587 0.429 0 10 JCAE CC(C)C(=O)NC1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1359624572 DKDNCQNCQSKTAO-NVXWUHKLSA-N 481.623 0.252 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)C[C@@H]2CCCOC2)n1C[C@H]1CCCN1S(C)(=O)=O 1360660385 BWOZUUULIWESJN-OWCLPIDISA-N 478.641 0.175 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](C(N)=O)C2)n1C[C@@H](c1ccsc1)N(C)C 1360671603 HBUQQHGJBJPEOH-GUTXKFCHSA-N 455.610 0.564 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](CN3CCOCC3)C2)n1C[C@H](C)N(C)C1CC1 1360702601 HZVNNIFNNAVMQM-GBESFXJTSA-N 483.683 0.920 0 10 JCAE Cc1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN([C@H](C)C(=O)N3CCCC3)CC2)no1 1361070181 FFRSMRGDGHIWNX-IAGOWNOFSA-N 494.622 0.366 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](CO)[C@@H]3CCOC3)CC2)cc1 1447005893 GDTGERBRHQLHIY-IEBWSBKVSA-N 454.545 0.778 0 10 JCAE Cc1nc(S(=O)(=O)N2CCC(C(=O)N3CCNC(=O)[C@@H]3c3cccs3)CC2)cn1C 1457111122 GEUHIBYZKVIOKM-KRWDZBQOSA-N 451.574 0.890 0 10 JCAE COC[C@H]1COCCN1CC(=O)N(CC(C)C)c1c(O)nc(=O)n(Cc2ccccc2)c1N 1460817278 HAUVWKKQEMQNHO-SFHVURJKSA-N 459.547 0.916 0 10 JCAE COc1cc(CN[C@H]2CCN(c3cc(C)nn3C)C2=O)ccc1OCC(=O)N1CCOCC1 1461250897 BWEAONAHCALAJK-SFHVURJKSA-N 457.531 0.870 0 10 JCAE CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@@H](C)CS(=O)(=O)c1ccc(Br)cc1 1461472241 CMPVTYQFAQVXTK-LEWSCRJBSA-N 454.364 0.787 0 10 JCAE CNS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2CN2CC[C@H](O)C2)cc1C 1463501558 GPHGBGISKGPKKV-SFHVURJKSA-N 453.586 0.948 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CCCS(C)(=O)=O 1494112241 BATFUUCKKPCFDL-CQSZACIVSA-N 473.559 0.294 0 10 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451.549 0.520 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](c3cccc(F)c3)C2)n1CC(=O)N(C)C 1360713456 HWRNJZHWESYVKP-BBRMVZONSA-N 454.528 0.694 0 10 JCAE Cc1ccc(Cn2c(C(=O)NC(C)C)nnc2N(C)Cc2ncnn2CC(F)F)c(=O)n1C 1361261640 GKNOKONODWJGSX-UHFFFAOYSA-N 463.493 0.965 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(C(=O)N(C)C)nc3)c2)CC1 1439158032 CVPRROYJBMASEO-UHFFFAOYSA-N 459.528 0.889 0 10 JCAE CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N1CCN([C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1 1450820056 BAPJIDDGCWEIOK-ZWKOTPCHSA-N 451.568 0.267 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)cc1 1464105899 CADHDYKIJDZQGP-SJORKVTESA-N 477.605 0.976 0 10 JCAE CCCCN(C(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)[C@@H]1CCS(=O)(=O)C1 1464380319 DQXWWVDDUGLZBY-GOEBONIOSA-N 457.574 0.503 0 10 JCAE CNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(CC(=O)Nc3nncs3)CC2)c1 1465169962 ADSXNPMOZHMFRN-UHFFFAOYSA-N 458.953 0.496 0 10 JCAE CCC(=O)NCc1cc(S(=O)(=O)N2C[C@@H](C(=O)OC)CC[C@H]2C(=O)OC)ccc1OC 1475501810 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1503420125 GZKOJLGCIYNWBN-SFHVURJKSA-N 478.600 0.895 0 10 JCAE CNC(=O)N1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCCc2cnn(C)c2)CC1 1503821469 HJXMWVCIWVTPGB-UHFFFAOYSA-N 452.523 0.753 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H]1c1ccc(COC)o1 1503838916 AEKPCJVRLQVWIQ-GDBMZVCRSA-N 487.604 0.810 0 10 JCAE COc1ccccc1CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)N1CCOCC1 1504414934 GLLVQUACWYOOIY-SFHVURJKSA-N 477.587 0.727 0 10 JCAE COC[C@H]1CN(c2nnc(C(=O)NC(C)C)n2Cc2ccc(N3CCO[C@H](C)C3)nc2)CCO1 1504708484 HYTKZCHGJWXELT-IEBWSBKVSA-N 473.578 0.936 0 10 JCAE CSc1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(=O)N(C)C)CC2)ccn1 1505199756 CGISRXRTLLMXPO-HNNXBMFYSA-N 496.663 0.264 0 10 JCAE CC(=O)N1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CCC(=O)N2CCOCC2)CC1 1508235436 DVGUJVODPVZLGM-QFIPXVFZSA-N 464.567 0.236 0 10 JCAE CC(C)OC[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(S(C)(=O)=O)CCC2)CCO1 1509846134 CHOCEXJNWDXLAA-HOTGVXAUSA-N 455.581 0.827 0 10 JCAE CC(C)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNC(=O)c2ccccc2F)CC1 1510207906 DQVCVKADJPMNFL-MRXNPFEDSA-N 481.598 0.988 0 10 JCAE CCCNC(=O)Cn1c(-c2nn(C(C)C)c(=O)c3ccccc23)nnc1N1CCS(=O)(=O)CC1 1515105979 HMSNFFPTJQLNTR-UHFFFAOYSA-N 487.586 0.997 0 10 JCAE CCOC(=O)N(C)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1516031915 GEEGVEDWUCUKIS-IAGOWNOFSA-N 497.622 0.710 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1Cc2ccccc2[C@H]1C 1516850820 HRKRBDKZUOLRED-CRAIPNDOSA-N 498.631 0.632 0 10 JCAE Cn1cc(-c2nnc(N3CCC[C@@H](CNS(C)(=O)=O)C3)n2C[C@@H]2CCCCS2(=O)=O)cn1 1517368321 BPCIDQICKFDPIT-RDJZCZTQSA-N 485.636 0.412 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)[C@@H]2CCCC[C@H]21 1517624873 GGSIZMCJAVKQNG-NXOAAHMSSA-N 490.652 0.175 0 10 JCAE COCCN1C[C@H](Cn2c([C@H]3CCC(=O)N3)nnc2N2CCCC[C@H](S(C)(=O)=O)C2)CC1=O 1519191419 HLLRMNSVHORQRE-IXDOHACOSA-N 482.607 0.128 0 10 JCAE CN1CC[C@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)C1=O 1529906611 GEIYXIAVDYMLON-SFHVURJKSA-N 450.561 0.658 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N3C[C@@H]4CCC[C@]4(C(N)=O)C3)ccc2F)CC1 1538485716 AQAIMGNJDLFRLM-KKSFZXQISA-N 466.535 0.406 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncc(F)cn3)CC2)n1CCN1CCC[C@H]1C 1541942569 GOHKTQCDSHATOD-HZPDHXFCSA-N 481.602 0.628 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3C[C@H](C)O[C@]4(CCCOC4)C3)n2CCS(=O)(=O)N(C)C)n1 1543032993 BXFQXOWDTDSMLQ-GHTZIAJQSA-N 481.623 0.805 0 10 JCAE C[C@@H]1CN(C(C)(C)Cn2c([C@H]3CCOC3)nnc2N(C)CCNS(C)(=O)=O)C[C@@H](C)O1 1544533390 FMIYDPYZLMQEQM-ZACQAIPSSA-N 458.629 0.655 0 10 JCAE CC[C@@]1(C)CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)C(=O)NC)CCO1 1546092890 HDKGWJZCQCZTJC-QRWLVFNGSA-N 472.612 0.389 0 10 JCAE CCc1nnc(N2CCCN(S(C)(=O)=O)CC2)n1C[C@H]1CCCN1c1cc(NC)ncn1 1546518412 BWPBBEBEOICIIG-MRXNPFEDSA-N 463.612 0.813 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCO[C@@H](C)C1 1547598336 FKZZNOBYNWQRAG-KKUMJFAQSA-N 451.615 0.574 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)C[C@@H]2CCOC2)CC1 1547703356 DGABVXFQSQBJPD-CEXWTWQISA-N 454.641 0.679 0 10 JCAE CCOCc1nnc(N2CCC(OC[C@H]3CCOC3)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1548135188 DOQZXPYZWZHRQK-JXFKEZNVSA-N 458.581 0.386 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](COCc2ccccc2)C1 1554506502 AULXDHGRLZBNHP-OALUTQOASA-N 497.643 0.773 0 10 JCAE COC1(CCn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)CCC1 1554706744 CHEACOKWXKGNLN-JKSUJKDBSA-N 454.597 0.954 0 10 JCAE COCC(=O)NC1CCN(c2nnc(-c3ccccn3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1555205989 BAUVMLSPVNNWJC-MRXNPFEDSA-N 477.591 0.353 0 10 JCAE COCCN1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@H]2CCCCS2(=O)=O)C[C@@H]1C 1555585909 FNMJIIXLJZORJF-WMZOPIPTSA-N 451.597 0.803 0 10 JCAE CS(=O)(=O)NC[C@H]1CCCN(c2nnc(CC3CC3)n2CC2(C(N)=O)CCOCC2)C1 1555814065 CFUWDPYJPLJHHR-MRXNPFEDSA-N 454.597 0.278 0 10 JCAE C[C@H](NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N(C)C 1556143636 GMTSEKFRKKGATD-SMDDNHRTSA-N 453.970 0.015 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCCN2C(=O)OC(C)(C)C)CC1 1596157158 FFSJKGXMLKRZAD-DOTOQJQBSA-N 499.638 0.956 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccncc2Cl)[C@H](C)C1 1596214883 YSBBCAOXGLRSBR-RDTXWAMCSA-N 498.009 0.765 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H]3COc4ccccc4C3=O)cc2)CC1 1596232559 BXXFWXSNINRWSK-IBGZPJMESA-N 457.508 0.913 0 10 JCAE CCCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCC[C@H](SC)C1 1614983248 BIFYFQVNHYGJHQ-JKSUJKDBSA-N 474.653 0.859 0 10 JCAE COC(=O)c1cccc(C(=O)N2CC3(CN(C(=O)c4cccnc4)C[C@@H]4C[C@H](O)CN43)C2)c1 1615258852 SFXBWHICQACFAK-PMACEKPBSA-N 450.495 0.654 0 10 JCAE C[C@H]1NC(=O)COc2cc(O)cc(c2)C(=O)NCCCN(C(=O)C2CC2)CCCCN(C)C1=O 1615708232 HHCOMNVMDPAXKO-MRXNPFEDSA-N 474.558 0.886 0 10 JCAE CCOCc1nnc(N2CCCN(S(C)(=O)=O)CC2)n1Cc1ccc2c(c1)C(=O)NCC2 1616886190 FGXVVEISTWDTEX-UHFFFAOYSA-N 462.576 0.621 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCn2ccnc2C)CC1 1617362109 FKTMLENQEDHGQZ-KRWDZBQOSA-N 499.663 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GNHNYHLQHWVQIZ-OAQYLSRUSA-N 469.608 0.814 0 10 JCAE CCOc1cccc(N2CCN(C(=O)[C@H](NS(=O)(=O)c3cccs3)[C@H](C)O)CC2)n1 1616480325 HFYCNNVJYPCJPX-KBXCAEBGSA-N 454.574 0.918 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCO[C@@H](C)C1 1617298339 DJSOXMDZPTUZTI-BBWFWOEESA-N 493.652 0.297 0 10 JCAE CN(CCc1cnccn1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCCCC1 1618186702 AMHNCASEYQSLDH-GOSISDBHSA-N 479.607 0.775 0 10 JCAE CN1CCN(c2nnc(COc3ccc(Cl)cc3)n2CCN2CCCS2(=O)=O)CC1=O 1618487884 GVJMHIFZALPZDD-UHFFFAOYSA-N 468.967 0.824 0 10 JCAE CNC(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(O)(Cc2cccc(C)c2)CC1 1618781109 AOSCRMVDNNRMSY-KRWDZBQOSA-N 478.619 0.907 0 10 JCAE COC(=O)N1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H](C(C)C)N2CCOCC2)CC1 1618903183 FVXYKVCADNLRRJ-SFHVURJKSA-N 463.583 0.646 0 10 JCAE COCCN1CCN(c2nnc(C(=O)NC(C)C)n2Cc2cccc3c2OCCCO3)CC1=O 1619932596 ABHJKQXPCZBVSE-UHFFFAOYSA-N 472.546 0.921 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(N(C)C)CCCC2)C[C@H]1C 1619933376 BYVAOXDIJKYUBO-MSOLQXFVSA-N 471.672 0.920 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2occc2C)CC1 1619945532 BNVWPOFCUAKKCH-GOSISDBHSA-N 468.580 0.329 0 10 JCAE C[S@](=O)C1(Cn2c(-c3cccc(S(C)(=O)=O)c3)nnc2N2CCS(=O)CC2)CC1 1620178226 BFXPNINRAOZXOT-MHZLTWQESA-N 456.615 0.828 0 10 JCAE Cn1cc([C@@H]2C[S@](=O)CCN2S(=O)(=O)c2ccccc2S(=O)(=O)NC2CC2)cn1 1622026396 AMWRMNPFNKTLHD-KUNJGFBQSA-N 458.587 0.355 0 10 JCAE COc1cc(S(=O)(=O)N2CCN(CC(=O)N(C)C)CC2)c(OC)cc1Br 1653414901 DFWJZBFYIDFGDU-UHFFFAOYSA-N 450.355 0.861 0 10 JCAE COC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)C[C@@H]1CCN(C(=O)OCc2ccccc2)C1 1659299959 GQAAVJIZKAWTJD-IAGOWNOFSA-N 453.517 0.338 0 10 JCAE CCOC(=O)N1CCN(S(=O)(=O)N(C)[C@H](C)C2CCN(S(=O)(=O)CC)CC2)CC1 1663679819 DYPREBZEFFPOMZ-OAHLLOKOSA-N 454.615 0.387 0 10 JCAE CCN(C(=O)Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)[C@@H]1CCS(=O)(=O)C1 1668245375 IDTXCTWADSDNFU-LJQANCHMSA-N 451.593 0.938 0 10 JCAE Cc1ccc([C@H](CNC(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)N2CCOCC2)o1 1674575783 ATTDTSSPXRTFRW-INIZCTEOSA-N 452.537 0.401 0 10 JCAE CO[C@@]1(CNC(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCOC1 1681331770 AYUJORXNGNNUKW-HXUWFJFHSA-N 455.533 0.669 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)Oc3ccccc3F)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1690834302 FZFCOZJDMLEBFC-YCRPNKLZSA-N 481.550 0.775 0 10 JCAE CC(C)C(=O)NCCN(C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CC(=O)N(C)C 1691493136 AWHLQJIWUNRXDA-UHFFFAOYSA-N 450.565 0.645 0 10 JCAE CC(C)Cc1nnc(N2CCN([C@@H](C)C(=O)N3CCCC3)CC2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1692207321 GRKHSOXQFDOOGS-PMACEKPBSA-N 495.694 0.891 0 10 JCAE CC(F)(F)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](C(N)=O)C1 1692750512 IACSIAXTBZOCNH-STQMWFEESA-N 450.512 0.358 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)C2CCN(C(=O)c3ccccc3)CC2)n1CC(=O)N(C)C 1692757215 HZLAWOIHYUHSHG-MRXNPFEDSA-N 491.618 0.718 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCS(=O)CC2)n1Cc1cccc(OCCN(C)C)c1 1692800308 DBPYMBXYONVVNJ-INIZCTEOSA-N 484.648 0.446 0 10 JCAE Cc1noc(C)c1CCn1c(CN2CCCC2=O)nnc1N1CCC(NS(C)(=O)=O)CC1 1693532373 DDPRLSAHPQWQOM-UHFFFAOYSA-N 465.580 0.766 0 10 JCAE CCC(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1693900217 FLVQEDTZTAYNSG-CVEARBPZSA-N 469.612 0.603 0 10 JCAE CCc1nc(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)CCNS(C)(=O)=O)cs1 1694586416 HFKWJVUAQILALU-CYBMUJFWSA-N 476.650 0.427 0 10 JCAE CCN(C)C(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C[C@H](O)c2ccccc2)CC1 1695501497 FWYZMNGPSYGNJU-FQEVSTJZSA-N 469.590 0.848 0 10 JCAE CC(=O)NCC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[C@H](O)C2)CC1 1706044793 COAFDFBMCQMNLP-AABGKKOBSA-N 498.650 0.515 0 10 JCAE CC(C)[C@H]1OCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCCN(S(C)(=O)=O)CC1 1706884147 BSRSEAKFDXIZNC-GVDBMIGSSA-N 492.668 0.421 0 10 JCAE CCn1cc(CN(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC(C)(C)O)cn1 1710181359 CHZLOBWMLVAVKZ-INIZCTEOSA-N 455.585 0.625 0 10 JCAE CNC(=O)CCN(C)c1nnc([C@@H]2CCC(=O)N2)n1Cc1ccccc1CN1CCC[C@@H]1CO 1711389050 DSIRGODRNHEBEI-UXHICEINSA-N 469.590 0.807 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(CCOC)CCC2)CC1 1711411046 BQXXNYPMLYMGFN-MRXNPFEDSA-N 454.597 0.848 0 10 JCAE CSCC[C@@H](C)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNC(=O)c1cc[nH]n1 1712798765 AXHAOJVDXLNERO-ZIAGYGMSSA-N 455.610 0.911 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCN(C3CC3)C2)C1 1722750637 HNEWDVDUTPOHLY-CGTJXYLNSA-N 467.640 0.677 0 10 JCAE CC(=O)N1CCN(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2C[C@@H](C)[C@H](C(F)(F)F)C2)CC1 1722797735 NHHAYAULLXCPAC-DJIMGWMZSA-N 492.568 0.979 0 10 JCAE CC(=O)N1CCN(CCn2c(C(=O)NC(C)C)nnc2N2CC[C@H](c3cnn(C)c3)C2)CC1 1722800181 YTIXLNWAQMWHFB-SFHVURJKSA-N 457.583 0.308 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H](C)CN2CCCCC2)CCO1 1722842988 AIZIHIINMKXBLJ-YZGWKJHDSA-N 482.651 0.644 0 10 JCAE CC(C)(C)S(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N[C@H]2CCCC[C@@H]21 1723017747 AYDFXWBRXKHTRC-PMPSAXMXSA-N 487.648 0.641 0 10 JCAE CC(C)[C@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCCC2)CCO1 1723234539 BBGVXCAQAXJJFE-IAGOWNOFSA-N 457.597 0.777 0 10 JCAE CC(C)COC(=O)N1CCCN(c2nnc(C(=O)NC(C)C)n2CCS(=O)(=O)N(C)C)CC1 1723475207 HDFGIANRVLMOCH-UHFFFAOYSA-N 487.627 0.612 0 10 JCAE CC(C)NC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCOc1ccc(F)cc1 1723647247 DRPULDILMGEEIB-SFHVURJKSA-N 498.581 0.790 0 10 JCAE Cc1cc(C)n(Cc2nnc(N(C)CCNS(C)(=O)=O)n2CCN2CCC[C@H](C)C2)n1 1725999908 AAPZBSAVCJFIED-INIZCTEOSA-N 452.629 0.857 0 10 JCAE CCN(CCCn1c([C@@H]2CCCCO2)nnc1N1CCO[C@H](C(=O)NC)C1)S(C)(=O)=O 1728495603 CSKDHHBSTKPEOA-HOTGVXAUSA-N 458.585 0.143 0 10 JCAE CCN1CCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC2(CC1)COC(=O)N2 1728574168 CVCJEJIOKGGVJD-HUUCEWRRSA-N 455.585 0.451 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@H]3CCOC3)nnc2N2CCC(NC(=O)COC)CC2)CC1 1728603597 CIABNODMSHBNEO-MOPGFXCFSA-N 463.627 0.539 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2ccccn2)CC1 1728699998 DUWXDBFJRPFJCV-SFHVURJKSA-N 493.590 0.527 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc(-c3ccc4c(c3)OCO4)n2CCNS(C)(=O)=O)C1 1729636715 DMNZCLHWIHEJMN-LJQANCHMSA-N 450.521 0.185 0 10 JCAE CO[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(N(C)C(C)=O)CC1)C1CC1 1729884745 CLEZCMBCPZRGOF-RTBURBONSA-N 484.623 0.483 0 10 JCAE COCCN1CCN(c2nnc(Cc3cccnc3)n2C[C@@H]2CCCS(=O)(=O)C2)CC1=O 1730793871 BNVRXNLKROKSGE-SFHVURJKSA-N 462.576 0.384 0 10 JCAE CS(=O)(=O)N1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCc2nccs2)CC1 1731011392 CTDXIWWOFUYLHT-CQSZACIVSA-N 474.634 0.351 0 10 JCAE CS(=O)(=O)NC1CCN(c2nnc([C@@H]3CCOC3)n2Cc2ccc(S(C)(=O)=O)cc2)CC1 1731013684 HTXSUVJOCGIDAD-MRXNPFEDSA-N 483.616 0.752 0 10 JCAE O=C(Cn1c(Cc2ccncc2)nnc1N1CCN(C(=O)N2CCOCC2)CC1)NCC(F)F 1731208333 AZNYCYJGTWZVNT-UHFFFAOYSA-N 478.504 0.219 0 10 JCAE CC(C)C(=O)NCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N2CCCC[C@H]2C)CC1 1741294617 DZSKLTVPEKULJR-RTBURBONSA-N 488.637 0.524 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC(=O)N[C@@H]3CCCC[C@H]32)n1CCN1CCOCC1(C)C 1741912481 ARYCSVPVRUABHD-GVDBMIGSSA-N 483.639 0.247 0 10 JCAE Cc1cccc(O[C@@H](C)Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS(=O)CC2)c1 1742146058 GDBLZAHAIATTBH-HKUYNNGSSA-N 497.643 0.956 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCn2ccnc2C)CC1 1743905176 GVASZIKXGBVKPE-HKUYNNGSSA-N 492.650 0.422 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(-c3cnn(C)c3)n2Cc2cccn(CC)c2=O)C1 1746534714 HGJILFMOICYKHJ-QGZVFWFLSA-N 460.564 0.427 0 10 JCAE CCO[C@@]1(c2nnc(N3CCCN(S(C)(=O)=O)CC3)n2CCC2(O)CCC2)CCOC1 1746723602 ICFNRIXRDNJINV-FQEVSTJZSA-N 457.597 0.707 0 10 JCAE CCOC1CC(O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)CC(C)(C)CN2CCOCC2)C1 1746955046 DMSITZFIOAONKS-HGCBZUSOSA-N 499.678 0.905 0 10 JCAE CNC(=O)C1CCN(c2nnc(Cc3ccccc3OC)n2CCNS(C)(=O)=O)CC1 1748198443 ANPFUGGTPXPGGT-UHFFFAOYSA-N 450.565 0.389 0 10 JCAE CO[C@@H](C)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1748376159 GNHMGAZARAZYIY-KRWDZBQOSA-N 456.551 0.705 0 10 JCAE CO[C@@H](Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(CN2CCOCC2)CC1)C1CC1 1748415738 CLSHMBTVNLWBLW-LPHOPBHVSA-N 470.640 0.862 0 10 JCAE 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36085226 NDFXSUSBPROQOL-UHFFFAOYSA-N 467.501 0.952 0 10 JCAE COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 59737062 ZVIIYPXWZIMUGT-YNGRWOSQSA-N 476.434 0.403 0 10 JCAE biogenic Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)c1C 96376630 YXSDFRSAEBNJEL-UHFFFAOYSA-N 483.616 0.792 0 10 JCAE COCCn1/c(=N\C(=O)[C@H]2CCCCN2S(C)(=O)=O)sc2cc(S(C)(=O)=O)ccc21 101587946 RYAOCYXRYBNCRX-AMGRQBIBSA-N 475.614 0.994 0 10 JCAE CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)C[C@H](SC[C@@H](N)C(=O)O)C3=O)cc2)s1 102310177 DTYDXZBZHOIGGS-NEPJUHHUSA-N 485.569 0.678 0 10 JCAE COC(=O)c1c(OC)cc(OC)cc1[C@@H]1N[C@](Cc2ccc(O)cc2)(C(=O)O)[C@H]2C(=O)NC(=O)[C@@H]21 102483044 GDQGGBVQCAVSID-YDLHNXBPSA-N 484.461 0.795 0 10 JCAE COc1ccc2c(c1)N1CCN(c3ncccn3)C[C@H]1[C@@H](C(=O)NCCN1CCOCC1)C2 230137755 SPRTXBACEJXLHN-UNMCSNQZSA-N 452.559 0.801 0 10 JCAE O=C(CN1C(=O)c2ccccc2C1=O)N[C@@H]1CCN[C@H](C(=O)CCN2C(=O)c3ccccc3C2=O)C1 585824231 LMGUYRSARBXNRM-QRWLVFNGSA-N 488.500 0.775 0 10 JCAE COC(=O)c1ccc(NC(=O)C[S@@](=O)CC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 586284858 DGGQTGVIBPOFGL-GDLZYMKVSA-N 452.510 0.974 0 10 JCAE Cc1c(NC(=O)C[S@@](=O)CC(=O)Nc2ccccc2C(N)=O)c(=O)n(-c2ccccc2)n1C 586343238 IIDGHFSZFIBIIU-XIFFEERXSA-N 469.523 0.909 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(C(=O)[C@H](c2ccccc2)N2CCN(C)CC2)C1 1128568649 IDMVTBREEXWCMR-SFTDATJTSA-N 452.621 0.874 0 10 JCAE COC(=O)[C@@H](NC(=O)CNS(=O)(=O)c1cccc(S(C)(=O)=O)c1)c1ccccc1F 1137536877 BDVWXKZCHBUVPS-KRWDZBQOSA-N 458.489 0.538 0 10 JCAE COCc1noc(CN2CCN(C(=O)CCNS(=O)(=O)c3cc(C)ccc3C)CC2)n1 1138284062 AGJNNNBFHRPCPF-UHFFFAOYSA-N 451.549 0.846 0 10 JCAE CNS(=O)(=O)CCNC(=O)[C@@H](CCS(C)(=O)=O)Cc1cccc(Br)c1 1138308291 GUEWSKJGRJFIQH-ZDUSSCGKSA-N 455.396 0.708 0 10 JCAE O=C(N[C@@H]1CCOC1)OC[C@@H]1CCCCN1C(=O)Cc1ccc(S(=O)(=O)CCO)cc1 1140241553 AHVSPPRAANLNLZ-MSOLQXFVSA-N 454.545 0.891 0 10 JCAE COc1ccc(C(=O)N2CCN(C(=O)c3ccc(CNS(C)(=O)=O)o3)CC2)cc1OC 1141329856 DRCYZORKSNAFOD-UHFFFAOYSA-N 451.501 0.944 0 10 JCAE COC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)cc1F 1188537226 GFQMLXSEKTWDAA-CQSZACIVSA-N 450.510 0.427 0 10 JCAE C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)Nc3cccc4c3CCNC4=O)CC2)C[C@@H](C)O1 1206312519 DHPLRLQDBRRYDI-HUUCEWRRSA-N 451.549 0.476 0 10 JCAE CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)N1C[C@@H](CO)[C@H](CO)C1 1214484589 GACLQSWKHFMJIM-IRXDYDNUSA-N 470.592 0.618 0 10 JCAE CC[C@H]1CN(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[C@@H](C)S1(=O)=O 1220728962 FXBFHVGRDLYNNI-WBVHZDCISA-N 459.590 0.815 0 10 JCAE C[C@H](CN1CCOCC1)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(F)(F)F 1288709024 HXQDYBXOBMYUGW-CABCVRRESA-N 484.545 0.578 0 10 JCAE CC(C)N(C)CC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCN(C)C2)CC1 1288816422 DXLWLKJILJUIMM-LAUBAEHRSA-N 471.672 0.512 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3n[nH]c(C)n3)CC2)cc1 1290171109 ABHCLLUNWBUDAE-UHFFFAOYSA-N 453.546 0.915 0 10 JCAE Cc1nnc(N2CCO[C@@H](CNC(=O)OC(C)(C)C)C2)n1CCS(=O)(=O)N1CCSCC1 1290887031 HCYHHSDMNVCIMC-INIZCTEOSA-N 490.652 0.695 0 10 JCAE C[C@H]1CN(c2nnc(-c3cnn(C)c3)n2CCN2CCCS2(=O)=O)C[C@@H](C(F)(F)F)O1 1291236197 AXEGJHASGHOVTA-JSGCOSHPSA-N 463.486 0.870 0 10 JCAE CC[C@@H]1CN(c2nnc(Cc3ccncc3)n2CC(=O)N2CCOCC2)CCN1CCOC 1293616104 CIIZHPZBXHAXRB-HXUWFJFHSA-N 457.579 0.670 0 10 JCAE CCC[C@](C)(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(C(=O)C2CC2)CC1 1293822232 HVWKRPYVYSDURM-AVRDEDQJSA-N 498.650 0.611 0 10 JCAE CCO[C@]1(c2nnc(N(CC)[C@@H]3CCS(=O)(=O)C3)n2CC2(CS(C)(=O)=O)CC2)CCOC1 1296561929 CTDPKKIBORVYNW-OXQOHEQNSA-N 490.648 0.768 0 10 JCAE CCOC[C@@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCN(S(C)(=O)=O)C2)C1 1297372595 BOVMWLUSBYUECZ-BBWFWOEESA-N 454.597 0.764 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H](c1ccccc1)N(C)C 1298745130 CDGJVOWDEOWMNJ-ZWKOTPCHSA-N 484.648 0.469 0 10 JCAE COc1ccc(-c2nnc(N3CCC(NC(=O)C4CC4)CC3)n2CCNS(C)(=O)=O)cc1 1300043472 FVIFBSVHTMQQRE-UHFFFAOYSA-N 462.576 0.998 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(c3cnn(C)c3)CC2)n1CCS(=O)(=O)NC(C)C 1303363461 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CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCOc1ncccc1F)[C@@H]1CCS(=O)(=O)C1 1313577061 CJJNMYVVDGRVPD-UONOGXRCSA-N 490.583 0.515 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CCC2)C[C@@H](C)C1 1314549922 ARUVJNUUTKJSLC-CVEARBPZSA-N 491.684 0.138 0 10 JCAE CN(C)CCN1CCC(Cn2c(-c3cnn(C)c3)nnc2N2CCS(=O)(=O)CC2)CC1 1314669302 ALRLZWCRGBQTDQ-UHFFFAOYSA-N 450.613 0.187 0 10 JCAE Cn1nnc(Cn2c(CN3CCCC3=O)nnc2N2CCC([C@](C)(O)C(F)(F)F)CC2)n1 1314934369 DIBLMCNDMATNCJ-KRWDZBQOSA-N 457.461 0.502 0 10 JCAE CNS(=O)(=O)CCn1c(Cn2ccc3ccccc32)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1315072419 DTFDLHXGAARGEW-KRWDZBQOSA-N 480.616 0.844 0 10 JCAE COCC[C@](C)(O)Cn1c(C(=O)NC(C)C)nnc1N1CC[C@@H](C(=O)NCC(F)(F)F)C1 1315963778 GDVKFRIIAWBHFO-ACJLOTCBSA-N 464.489 0.709 0 10 JCAE NC(=O)[C@@H]1CCCN(c2nnc(-c3cnccn3)n2C[C@@H](N2CCOCC2)C(F)(F)F)C1 1316541718 ALCNXCRKKUBKFX-UKRRQHHQSA-N 454.457 0.700 0 10 JCAE CC(=O)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCc3ccccc32)CC1 1359425511 DSJIWRJIOBTRFH-OYHNWAKOSA-N 476.603 0.827 0 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CC(C)(C)OC(=O)N1CCN(C(=O)CNC(=O)[C@H]2C[C@H](O)CN2C(=O)OC(C)(C)C)CC1 2080576697 BIJJBSMGAVWZEH-LSDHHAIUSA-N 456.540 0.552 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNC(=O)[C@@H]2[C@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)C[C@@H]1O 2127607317 RUENAJCKZHPQRY-QEOLJSOUSA-N 473.567 0.498 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CN(C(=O)CC3(O)CN(C(=O)OC(C)(C)C)C3)CCN2C1=O 2136152060 XWTXTKGGFDPUFO-HUUCEWRRSA-N 468.551 0.695 0 10 JCAE CC(C)(C)OC(=O)NC[C@]1(CO)COCCN1C(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 2136179930 NAHURQOQIPSXLC-VVBPWWLESA-N 473.567 0.719 0 10 JCAE CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC(O)(C2CCN(C(=O)C(F)(F)F)CC2)C1 2180874887 ZPITWKIFNYZJJO-ZDUSSCGKSA-N 481.468 0.817 0 10 JCAE CN1CCN(C2(CN)[C@H]3COC[C@H]2CN(Cc2ccccc2)C3)[C@@H](CNC(=O)C(F)(F)F)C1 2195005885 BCGRDMQDVINZJJ-AQNXPRMDSA-N 469.552 0.757 0 10 JCAE CC(C)(C)OC(=O)NCCC(F)(F)C(=O)NC[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2213509182 VCVXANDHGRUPFS-AGIUHOORSA-N 453.483 0.994 0 10 JCAE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)COC1 2244232207 MUWULTQYGPADSB-OAHLLOKOSA-N 487.531 0.579 0 10 JCAE COC(=O)[C@H](CS(=O)(=O)N(C)C1(CO)CCSCC1)NC(=O)OCc1ccccc1 2286018229 NVHDBZSSIDQZRY-INIZCTEOSA-N 460.574 0.974 0 10 JCAE COC(=O)[C@@H](CS(=O)(=O)N=[S@](C)(=O)c1cnn(C)c1)NC(=O)OCc1ccccc1 2286057049 KLQJUXUSDLZGKG-MHTXLSKPSA-N 458.518 0.675 0 10 JCAE CC(C)(C)OC(=O)NC[C@H]1C[C@H](C(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CO1 2312325174 RUOLFQCCASAOBE-CQJMVSDSSA-N 459.540 0.374 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CS(C)(=O)=O)C(=O)NC[C@H]1C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C1 2313917597 DDMZKJPGPVYHOW-TUVASFSCSA-N 479.596 0.705 0 10 JCAE CC(C)(C)OC(=O)N1CCC[C@@H]1CN(CCO)C(=O)[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2332880954 BJRVUJJMSOBADK-TWMKSMIVSA-N 473.567 0.548 0 10 JCAE CC(C)(C)OC(=O)NCCCN1CCN(C(=O)[C@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)CC1 2358582904 MPUKMJFFWXDIQY-KSZLIROESA-N 486.610 0.777 0 10 JCAE CN(CC(=O)NC(C)(C)C)C(=O)COC(=O)c1sccc1S(=O)(=O)N1CCOCC1 12786125 BPKZKDQUJAILQK-UHFFFAOYSA-N 461.562 0.299 0 10 JCAE O=C(NCCN1CCOCC1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccccc1 20614628 VWKRKTIHQSZNLW-SFHVURJKSA-N 451.570 0.828 0 10 JCAE COc1ccccc1CC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)c4cccc(F)c4)[C@@H]3C(=O)N2C1 25175448 VORQXIKMHAQDEQ-URFJDIBFSA-N 494.523 0.876 0 10 JCAE biogenic C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)NCCS(=O)(=O)c3ccccc3)CC2)C[C@@H](C)O1 517861616 CJVMRGJUSYDUMU-CALCHBBNSA-N 474.605 0.142 0 10 JCAE Cc1cc(C)n(-c2cc(NCCNS(=O)(=O)c3ccc(F)c(-c4nn[nH]n4)c3)ncn2)n1 585423168 QOGZMZYPULFWSE-UHFFFAOYSA-N 458.483 0.989 0 10 JCAE CN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)ncn2)CC1 585478844 AWWBJVRHADNVJE-UHFFFAOYSA-N 460.560 0.511 0 10 JCAE CCO[C@H]1COCC[C@H]1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 1138136423 BMIZIMSVZYXGEK-MOPGFXCFSA-N 453.561 0.610 0 10 JCAE CCOC(=O)C1([S@](C)=O)CCN(C(=O)C2=NN(c3ccc(F)cc3)[C@H](C(N)=O)C2)CC1 1140997885 IBHQDEXKRDJUKG-ZYSBOAIWSA-N 452.508 0.549 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCS(C)(=O)=O)n1C[C@@H](C)N1CCc2ccccc21 1288791174 BOWHMAHBARCNQA-CVEARBPZSA-N 484.648 0.820 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(N(C)S(C)(=O)=O)CC2)n1CC1CC(F)(F)C1 1288825545 HHUWHWRMPNTUNM-LBPRGKRZSA-N 484.595 0.794 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1ccccc1OCCN(C)C 1291192200 GMNRRQHUHQWFST-IEBWSBKVSA-N 490.630 0.836 0 10 JCAE CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1294280100 HRMQFSXASIITCS-SFHVURJKSA-N 483.639 0.156 0 10 JCAE CCN1CCC[C@H]1Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(N(C)S(=O)(=O)CC)CC1 1296067165 HPYDFKYTSMQWIQ-ZWKOTPCHSA-N 467.640 0.964 0 10 JCAE CCO[C@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)NC(C)(C)C)C1 1296980075 BUWMZJVOVPWFPE-IRXDYDNUSA-N 486.639 0.921 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(Cc3ccccn3)n2C[C@@]2(O)CCO[C@@H]2C)CC1 1297748709 BYMVTRSJGFDYOK-IERDGZPVSA-N 464.592 0.712 0 10 JCAE CN(Cc1ncnn1CC(F)F)c1nnc([C@@H]2CCOC2)n1CCC(=O)N1CCOCC1 1298461899 BZBUCRSESVLBCY-CQSZACIVSA-N 454.482 0.524 0 10 JCAE COCC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)OC 1298874766 CSGXCLSEUFTNSD-MRXNPFEDSA-N 456.517 0.553 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCn2nc(C)cc2C)CC1 1299282255 DXLUWQIVUNVNNJ-QGZVFWFLSA-N 464.596 0.545 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCOc2ccc(F)c(F)c2)CC1 1299282304 GEDSVMHEEAUYRZ-AWEZNQCLSA-N 484.529 0.999 0 10 JCAE COC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)SC)CC1 1299388514 ATFAECAXSQWGET-HIFRSBDPSA-N 461.610 0.752 0 10 JCAE COCCN(C)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCCN(C(=O)C2CC2)CC1 1301721384 GTTZHFSBFPEUBZ-UHFFFAOYSA-N 470.578 0.952 0 10 JCAE CC(=O)NCC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNC(=O)c2cccs2)CC1 1301878907 HJAQCYRHNVVHEB-AWEZNQCLSA-N 497.647 0.732 0 10 JCAE CC(C)(C)c1nnc(N2CCN(C(=O)N3CCOCC3)CC2)n1C[C@H]1CCS(=O)(=O)C1 1302086669 BMOINFQGSALANP-MRXNPFEDSA-N 454.597 0.585 0 10 JCAE CC(C)CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1)C1CC1 1303057231 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1315496745 GTDYOMDUYYOUPU-INIZCTEOSA-N 463.560 0.708 0 10 JCAE COc1cccc(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N(C)C[C@H]2C)c1 1315572287 GSDFCNWCCZTGKL-HUUCEWRRSA-N 450.565 0.807 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[C@]2(O)C[C@H]3CC[C@H]2C3)CC1 1315752344 HLTJHBRESXAFED-DOWNOZBLSA-N 498.650 0.561 0 10 JCAE C[C@@H](CNC(=O)OC(C)(C)C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C)C(=O)C1 1360610013 DIUJAWRGTGQQHL-LSDHHAIUSA-N 470.596 0.619 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1CC1(N(C)C)CCC1 1360702543 GYWMOPSANOFHDX-SJORKVTESA-N 483.639 0.200 0 10 JCAE COC(=O)[C@@H]1CN(C(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)C[C@H]1c1ccc(O)cc1 1450094257 BZNWHIYLTLSCPR-XYVMCAHJSA-N 450.513 0.143 0 10 JCAE C[C@@H]1OC(=O)N[C@@H]1C(=O)N1CC[C@@H]2[C@H](C1)NC(=O)N2C1CCN(C(=O)OC(C)(C)C)CC1 1469001416 HLIRLXWYSPTCMB-HNKHHVNMSA-N 451.524 0.878 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCCN1CC[C@H](O)C1)n2C 1470843883 DPRHSCZTBOGRBZ-INIZCTEOSA-N 451.593 0.719 0 10 JCAE C[C@@H]1CCC[C@H](N(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cnnn2C)C1 1493540341 BVWHRKNQNIZKAL-VYDXJSESSA-N 452.585 0.803 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(COc2ccccc2F)n1CCN1CCCS1(=O)=O 1494126623 BXOHSLOETXVEQE-HNNXBMFYSA-N 466.539 0.699 0 10 JCAE CCN1CCC[C@H]1Cn1c(CNC(=O)c2cccs2)nnc1N1CCN(CC(=O)N(C)C)CC1 1502288869 DXKZGPUNJMXSNR-SFHVURJKSA-N 488.662 0.964 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(C(=O)NC(C)C)n2CC[C@@]2(O)C[C@H]3CC[C@H]2C3)C1 1502463030 DDPQMEIDPIGFNW-ZGPJWRFFSA-N 468.624 0.876 0 10 JCAE CCO[C@]1(c2nnc(N3C[C@@H](C)N(CC)C[C@H]3C)n2CC2(O)CCS(=O)(=O)CC2)CCOC1 1502663532 BCOVPZKJRCLUCG-JBYIUTFZSA-N 485.651 0.789 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(NC(=O)COC)CC3)n2CC2(O)CCOCC2)CCOC1 1502682695 BZCUFHDSJMLDPO-JOCHJYFZSA-N 467.567 0.203 0 10 JCAE CN(C)[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCCC[C@H](S(C)(=O)=O)C1)C1CC1 1503379728 FGNFOJNNSSTLTM-OKZBNKHCSA-N 473.665 0.924 0 10 JCAE CN(c1nnc(-c2cnn(C)c2)n1CCNC(=O)c1ccccc1F)[C@@H]1CCS(=O)(=O)C1 1503420172 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CC(=O)O[C@@H]1O[C@@H](C(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 106385437 NMPOAPYFTBNPQO-KWLWEVDOSA-N 452.412 0.813 0 10 JCAE CC(=O)O[C@H]1O[C@@H](CNC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 168407069 PXUSXRWIFQOZFN-MERXZDIISA-N 451.428 0.500 0 10 JCAE O=C(CNS(=O)(=O)c1ccc(Br)s1)NCCCN1CCCS1(=O)=O 585733408 LBHQTGSGGCNECD-UHFFFAOYSA-N 460.397 0.331 0 10 JCAE CSC[C@@H](C(=O)N1CCN(C(=O)c2ccc(O)nc2)CC1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 609170992 BXTIZHPILWTTEJ-BBWFWOEESA-N 460.556 0.978 0 10 JCAE CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2CC2)CCC(=O)N[C@@H](CO)C(=O)N1 643577060 BYUUTAWWFRXKBQ-GBESFXJTSA-N 474.558 0.102 0 10 JCAE CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)OC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)C1 854882416 GTNSZMOBOOKGMP-DOTOQJQBSA-N 497.570 0.999 0 10 JCAE CC(=O)NC[C@@H]1CCCN(C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1 1142578843 DVXGGLXQNNBIMK-HKUYNNGSSA-N 452.577 0.591 0 10 JCAE COc1cc(CNC(=O)N[C@H]2CCN(c3cc(C)nn3C)C2=O)ccc1OCC(=O)N(C)C 1220866882 DGBUUGPAAHUEKM-INIZCTEOSA-N 458.519 0.809 0 10 JCAE Cc1cc(C(=O)N[C@@H](C)[C@H]2CN(Cc3ccccc3)CCO2)nc2c1c(=O)n(C)c(=O)n2C 1265399691 BSVYZVJDFWXSJK-QFBILLFUSA-N 451.527 0.960 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@@H](CN3CCOCC3)C2)n1Cc1ncnn1C(C)(C)C 1288098372 DIJUWKSDZFBPQO-KRWDZBQOSA-N 459.599 0.970 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC3(CC2)CNC(=O)C3)n1C[C@@](C)(O)c1cccs1 1288832503 HTWAEXZNVRVDNA-AUUYWEPGSA-N 482.632 0.964 0 10 JCAE C[C@@H]1CN=C(N2CCN(C(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)S1 1293434818 AUQFUCXAGMVPTE-CQSZACIVSA-N 454.574 0.762 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(C2CC2)nnc1N1CCN(CC(=O)N2CCCCC2)CC1 1297735787 FSLMDMLIYAKCFW-UHFFFAOYSA-N 481.667 0.962 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(Cc2ccccc2F)n1C[C@@H]1CCCS(=O)(=O)C1 1298745098 BEMYKDQLAXVQTL-HNNXBMFYSA-N 473.596 0.818 0 10 JCAE COC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ncccc2N(C)C)C[C@H](C)O1 1301351975 GKLZKGKHFRYGRZ-JYJNAYRXSA-N 467.596 0.638 0 10 JCAE COCC[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCSCC2)C1 1301514997 CYHVWSWKCUEVPL-MSOLQXFVSA-N 488.680 0.523 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc(Cc3csc(C)n3)n2CC(=O)N2CCOCC2)C1 1301663101 IAQIGJVEDWHRCH-KRWDZBQOSA-N 461.592 0.797 0 10 JCAE CC(=O)NC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC=CO2)CC1 1301842410 BHCBYOHLHZTFQM-ROUUACIJSA-N 468.580 0.409 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CC2CN(C(=O)OC(C)(C)C)C2)CCO1 1301898543 BWNYOQXSMSXDCT-SJORKVTESA-N 477.566 0.437 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(CCN3CCN(c4ccccc4)CC3)n2C[C@@H](C)N(C)C)CCO1 1301910672 FPXXRTRXHXMDOW-QPPBQGQZSA-N 498.676 0.934 0 10 JCAE CS(=O)(=O)CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCc1cccnc1)C1CC1 1302456792 BALDOXGAFFTCET-INIZCTEOSA-N 453.590 0.831 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@@](O)(c3ccc(F)cc3)C2)n1CCC(=O)N1CCOCC1 1303372722 CJQCFRRPRKSILO-QHCPKHFHSA-N 474.537 0.902 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](C(N)=O)C2)n1Cc1cccc(N2CCOCC2)c1 1303856701 DQRYAOIQYLOLOP-WMZOPIPTSA-N 491.618 0.475 0 10 JCAE C[C@H](CNC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1)Oc1cccc(Cl)c1 1312085213 HJBGLFLAKZZTMN-MRXNPFEDSA-N 460.000 0.927 0 10 JCAE CCCn1nc(-c2nnc(N3CCN(C)C(=O)[C@@H]3C)n2CCC(=O)NC)c2ccccc2c1=O 1313458360 DRBRNZYXHYPCOR-HNNXBMFYSA-N 466.546 0.868 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)OC(C)(C)C)C1 1315099165 BBNYHCRWDRMWLK-ZIAGYGMSSA-N 457.553 0.704 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(CC(C)C)n3CCOCCS(C)(=O)=O)C[C@H]2C)CC1 1359380564 OGLGWGZZOCIGFS-CTNGQTDRSA-N 498.694 0.917 0 10 JCAE CC(C)C[C@@H](Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)CN2CCCC2)CC1)N(C)C 1359768759 FLZRKMXHSVNVLB-PMACEKPBSA-N 474.654 0.950 0 10 JCAE CC(C)OCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccc(C(N)=O)cc1 1360403161 DCBZHOKREYSFCW-SFHVURJKSA-N 480.591 0.771 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](N3CCCCC3)C2)n1CC1(C(N)=O)CCOCC1 1360683223 CLLFXTHBABFSNV-DLBZAZTESA-N 483.639 0.235 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)CCC3CCCC3)CC2)n1C[C@H]1COCCO1 1360702325 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CNC(=O)c1cccc(Cn2c(C(=O)NC(C)C)nnc2N2CCc3nn(C)c(=O)cc3C2)c1 1503740257 GFEQHSODHWEOLI-UHFFFAOYSA-N 464.530 0.481 0 10 JCAE CNC(=O)N1CCN(c2nnc(CNC(=O)c3cccs3)n2CCC(=O)NC(C)C)CC1 1503825690 HJOCJBREPSXQDF-UHFFFAOYSA-N 462.580 0.646 0 10 JCAE COCCN1CCN(c2nnc(-c3ccc(OC)cc3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1=O 1504912819 CUNBMKIPBLXWKR-KRWDZBQOSA-N 492.602 0.530 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC(F)(F)C3)n2C[C@H]2CCCS(=O)(=O)C2)C1 1505138214 AOTBWAGNDMGMAS-KGLIPLIRSA-N 483.563 0.281 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2C[C@]2(N(C)C)CCSC2)CCO1 1508368216 AKWVTTPKLKIJRO-HTAPYJJXSA-N 488.618 0.704 0 10 JCAE C[C@@H]1COCCN1CCn1c(-c2ccc[nH]2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1512550134 BKOAUBPEPGASKG-MRXNPFEDSA-N 451.597 0.854 0 10 JCAE CCN(CC)C(=O)CCCn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1515474899 AUXNHVWIEFPSQG-HXUWFJFHSA-N 491.637 0.411 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2C[C@H](C)O[C@H](C)C2)CC1 1515895464 BYWKATQQSUBLEW-YRXWBPOGSA-N 454.641 0.820 0 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0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2Cc2c(C)nn(C)c2C)CCOC1 1728815889 DPJRXQCLXXATOK-QHCPKHFHSA-N 474.610 0.539 0 10 JCAE CN(CC(C)(C)CN1CCOCC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C1CC1 1729383825 FVQJGTYPCLAZKA-KRWDZBQOSA-N 456.613 0.741 0 10 JCAE NC(=O)COC1CCN(c2nnc(COc3ccc(Cl)cc3)n2CC(=O)N2CCOCC2)CC1 1731201813 FKUYRIPHGBYQRM-UHFFFAOYSA-N 492.964 0.840 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCC[C@H](O)C2)CCO1 1741107325 GNARFNBTDCXRPO-XWTMOSNGSA-N 455.581 0.073 0 10 JCAE CC(C)(C)Cc1nnc(N2CCC[C@@H](CNS(C)(=O)=O)C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1741191275 BTXGGGHBBJKANB-IRXDYDNUSA-N 490.696 0.914 0 10 JCAE CCN(CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)CN2CCCC2)CC1)C(C)C 1746322248 GBQDJPXRFCJLHV-IBGZPJMESA-N 460.627 0.704 0 10 JCAE CCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCN2CCN(C(C)=O)CC2)C[C@H]1C 1746439548 ASFYTPXLJGSHNH-GOSISDBHSA-N 469.594 0.620 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(OC)c(O)c2)CC1 1746549815 CEFXNSZWVCOCOH-AWEZNQCLSA-N 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462.667 0.829 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)N(C)C[C@H]3C2)n1CC1(C(=O)N(C)C)CCCC1 1751229422 DBPOIZBXCNTSQJ-CVEARBPZSA-N 496.638 0.093 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCN(c4ncccc4C(N)=O)CC3)n2C[C@@H](C)N(C)C)n1 1751852127 CNMRARINHLOJLQ-GOSISDBHSA-N 466.594 0.910 0 10 JCAE CC(C)(C)[S@](=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](NC(=O)NC2CC2)C1 1760804708 AUUUCNPIXOOMJO-ODKGUZTMSA-N 486.664 0.768 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)N(C)C[C@H]3C2)n1CCN(C)C1CCCC1 1761500050 DMJFUOJCPGSINY-RDJZCZTQSA-N 468.628 0.319 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCSC[C@H]2C)n1CCNS(=O)(=O)c1ccccc1 1761505078 DJFGOLDJUAOBKH-CABCVRRESA-N 488.661 0.809 0 10 JCAE CC[C@@H](C)NC(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCOC2(CCOCC2)C1 1762029177 BSEAAHQAVIKUKN-CVEARBPZSA-N 472.612 0.579 0 10 JCAE CCC(O)(CC)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](CN2CCOCC2)C1 1762401851 FPKHISLTBGEAND-IRXDYDNUSA-N 458.629 0.598 0 10 JCAE CCN1CCN([C@H]2CCN(c3nnc([C@@H]4CN(S(C)(=O)=O)CCO4)n3CC(F)(F)F)C2)CC1 1765548701 BZJTTXNCPZJKJC-HOTGVXAUSA-N 495.572 0.390 0 10 JCAE CN(C1CCN(c2nnc(C(=O)Nc3ccccn3)n2CC(C)(C)O)CC1)S(C)(=O)=O 1766999512 AEGNOGIJQHHPRM-UHFFFAOYSA-N 451.553 0.557 0 10 JCAE CN(CCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)NC[C@@H]2C1)C(=O)OC(C)(C)C 1767346840 AEPUISLSQXXRNI-OAHLLOKOSA-N 462.555 0.595 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCC[C@H](C)C2)CC1 1767824460 GECUWWHTOQAEIE-HOTGVXAUSA-N 456.617 0.082 0 10 JCAE CN(C)C(=O)COc1cccc(Cn2c(-c3cnn(C)c3)nnc2N2CC[C@@](C)(C(N)=O)C2)c1 1768464344 FBTNBJBIHUQGQA-HSZRJFAPSA-N 466.546 0.896 0 10 JCAE CNC(=O)CCn1c(CCc2ccccc2)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1769338894 HHSCFGJKUGNOKQ-GOSISDBHSA-N 453.591 0.989 0 10 JCAE CS(=O)(=O)NCCn1c(C(=O)Nc2ccccn2)nnc1N1CC[C@H](C2CCOCC2)C1 1770360401 DUQVFROSZUNUOO-INIZCTEOSA-N 463.564 0.728 0 10 JCAE COC[C@H]1CCN(c2nnc(Cc3ccccc3OC)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1770927076 AKHGWTVZOOOPLV-KKSFZXQISA-N 450.561 0.900 0 10 JCAE COCC[C@](C)(O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC2(CCC2)C1 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CC(=O)Nc1ccc(C2=C(NCCCn3ccnc3)C(=O)N(CCN3CCOCC3)C2=O)cc1 1863550604 YRYSTTYJNYOPBR-UHFFFAOYSA-N 466.542 0.934 0 10 JCAE CCOc1ccc(C2=C(NCc3ccc(S(N)(=O)=O)cc3)C(=O)N(C[C@@H](C)O)C2=O)cc1 1863570666 LDBRAIVYNDXWTL-CQSZACIVSA-N 459.524 0.983 0 10 JCAE CCN(CC)c1ccc([C@H]2C(C(=O)NCCCO)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865719948 ICBQOBVGDCMYHF-INIZCTEOSA-N 457.531 0.123 0 10 JCAE CCCCOCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OC)c(O)c1 1865722800 ZXHWDAZKUIBFPQ-KRWDZBQOSA-N 488.541 0.816 0 10 JCAE CCOc1ccc([C@H]2C(C(=O)NCCN(CC)CC)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865723062 GRXBSDUXSNYDTI-KRWDZBQOSA-N 471.558 0.635 0 10 JCAE COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC 1865729560 HYYMUQRYQKKAND-INIZCTEOSA-N 486.525 0.817 0 10 JCAE Cc1cccc(N2C(=O)c3ccc(C(=O)N(CC(=O)O)[C@@H]4CS(=O)(=O)C[C@H]4O)cc3C2=O)c1C 1866308744 IPWQDTHHOLJYPY-RTBURBONSA-N 486.502 0.789 0 10 JCAE CCOc1ccc(/C=C(/C(=O)N(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN)c2ccccc2)cc1 1866314149 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0 10 JCAE O=C1COc2cc(S(=O)(=O)N3CCN(C(=O)CO[C@H]4CCOC4)CC3)c(Cl)cc2N1 1354486854 FDVYNYPHWDXDTQ-LBPRGKRZSA-N 459.908 0.309 0 10 JCAE C[C@@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(C(=O)N2CCCC2)n1CC1(S(C)(=O)=O)CCC1 1359479115 FDNPVCSMFSTOFY-GJZGRUSLSA-N 475.637 0.739 0 10 JCAE CCS(=O)(=O)N1CCC(C(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)CC1 1435262278 ANJVRONFKJLXPW-UHFFFAOYSA-N 452.581 0.024 0 10 JCAE CN(CC1(C)COC1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 1461678746 AFLMDMSZTPOYLJ-UHFFFAOYSA-N 453.561 0.653 0 10 JCAE COCCN(C[C@@H](O)C(F)(F)F)C(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1 1469647894 BDCIFZSYQSGXDH-SMDDNHRTSA-N 453.439 0.085 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCCN3C[C@@H](C)OC[C@H]3C)cc2)CC1 1470001591 DFZGLENNYXLCCT-IAGOWNOFSA-N 452.577 0.378 0 10 JCAE CCO[C@@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)N1CCN(S(=O)(=O)c2cc[nH]n2)CC1 1470554428 DVQZLSROVGQXRG-WOJBJXKFSA-N 476.603 0.963 0 10 JCAE CCCOc1ccc(-c2nnc(N3CCO[C@H](C(=O)NC)C3)n2CC(=O)N(C)C)cc1OC 1501241077 FBQJWCXFWSEFSU-SFHVURJKSA-N 460.535 0.782 0 10 JCAE CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC1(COC)CCOCC1)[C@@H]1CCS(=O)(=O)C1 1501595333 CXYATYNOAHKPFZ-CVEARBPZSA-N 455.581 0.686 0 10 JCAE CCn1cc(CN(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)cn1 1502223639 FPFIWNBNBCEABA-WBVHZDCISA-N 485.636 0.315 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@]2(O)CCO[C@H]2C)CC1 1503265502 BZBKZTJRKOEFKC-DKICVRJWSA-N 470.596 0.019 0 10 JCAE CN(CCN1CCOCC1)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@@H]1CCS(=O)(=O)C1 1503618082 FFQDAGISKLZGIO-KRWDZBQOSA-N 497.643 0.552 0 10 JCAE CNC(=O)CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@]1(O)C[C@H]2CC[C@H]1C2 1503804841 GQADTMZSOQIJNZ-OPOADAIRSA-N 484.623 0.125 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N(C)Cc1ccc2c(c1)OCO2 1503829268 IEPBSFGMMNCSHY-UHFFFAOYSA-N 450.521 0.428 0 10 JCAE COC[C@H]1CCN(c2nnc(COc3ccc(OC)cc3)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1504704688 BBPKEWDNPUAINU-HRAATJIYSA-N 466.560 0.888 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCCOCC3)n2CCc2cccc(C(N)=O)c2)C1 1505137092 GPOSZHJOOALYHG-SFHVURJKSA-N 478.575 0.179 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC(F)(F)CC3)n2CC2CCS(=O)(=O)CC2)C1 1505138473 BOELXKCDZNCHTH-OAHLLOKOSA-N 497.590 0.671 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@@H]3CCCOC3)nnc2N2CCN(C(=O)C(=O)NC(C)C)CC2)C1 1508209058 HVDHARVGBNHHNS-VQTJNVASSA-N 489.621 0.604 0 10 JCAE CC(C)(C)NC(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1508628807 CNJSKAURYUAMOB-MRXNPFEDSA-N 470.578 0.907 0 10 JCAE CC(C)(Cn1c(C(=O)Nc2ccccn2)nnc1N1CCC[C@H](C(N)=O)C1)N1CCOCC1 1508703191 GQOSLWOZSFLCBO-INIZCTEOSA-N 456.551 0.738 0 10 JCAE CCNC(=O)c1cccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC(C)(OC)C2)c1 1515987925 GUBYBANEVYDNHC-AWEZNQCLSA-N 450.565 0.911 0 10 JCAE CCO[C@]1(c2nnc(N(C)CCc3cnccn3)n2Cc2ccc(C(N)=O)nc2)CCOC1 1516143180 BNNISVMIKWDXLC-JOCHJYFZSA-N 452.519 0.941 0 10 JCAE CNC(=O)C1CCN(c2nnc(Cc3ccc(F)cc3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1517525996 CMAQXQDBPSWRHP-OAQYLSRUSA-N 465.551 0.520 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)[C@@H]2CCCC[C@@H]21 1517624877 GGSIZMCJAVKQNG-QAETUUGQSA-N 490.652 0.175 0 10 JCAE COc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCCN(C(C)=O)CC2)c(OC)n1 1518262383 FEDVBPKRLREHAG-AWEZNQCLSA-N 481.579 0.407 0 10 JCAE COCC[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NCC(F)(F)F)C1 1519006624 FEWQTLAXLKHRIP-KGLIPLIRSA-N 498.528 0.152 0 10 JCAE CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)cc1 1521093231 CMXGSMHJLZZPGP-UHFFFAOYSA-N 452.558 0.960 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N[C@H]3C[C@@H](C)n4ncnc43)ccc2F)CC1 1528550932 KKVVJMSQUYXTMI-WBMJQRKESA-N 450.496 0.706 0 10 JCAE CC(C)c1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1CC1(O)CCS(=O)(=O)CC1 1541359887 CHQIQJMGHLBFFI-KRWDZBQOSA-N 468.624 0.084 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@H](C(=O)NCC(F)(F)F)C2)n1CCCC(=O)N(C)C 1541650386 ACVVGYAPONPUJN-ZDUSSCGKSA-N 461.489 0.790 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2C[C@@H](C)O[C@H](C3CC3)C2)n1C[C@H]1CCCN1CCCO 1544650573 GKLLPQXNQPCLBZ-JFRXWTBNSA-N 470.640 0.739 0 10 JCAE CCCNC(=O)Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CC[C@@H](C(=O)OC)C1 1547247858 BLHGKYQRKZYJDR-MRXNPFEDSA-N 478.575 0.721 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2cc(C)nn2C)CC1 1547295215 CXYVQKWNMFRNBE-UHFFFAOYSA-N 478.623 0.903 0 10 JCAE CCOC1CC(Cn2c(-c3cnn(C)c3)nnc2N(C)CCC(=O)NC)(N2CCOCC2)C1 1548018852 DRNRWZYSAJJCFH-UHFFFAOYSA-N 460.583 0.521 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc(Cc2cn3ccccc3n2)n1CCC(=O)N1CCOCC1 1548310648 BZTYXNMZOVEXIX-UHFFFAOYSA-N 489.602 0.636 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(F)c(C)c2)CC1 1555194613 GRWAAWGDXVKPGS-OAHLLOKOSA-N 468.555 0.679 0 10 JCAE COCCn1cc(Cn2c(-c3cccnc3)nnc2N2CCN(CC(=O)N(C)C)CC2)cn1 1555569544 BOMQVVNHUROURA-UHFFFAOYSA-N 453.551 0.442 0 10 JCAE NC(=O)C1(Cn2c(-c3cc(Br)c[nH]3)nnc2N2CCNC(=O)CC2)CCOCC1 1555997161 GPLBYWWMYLOHNY-UHFFFAOYSA-N 466.340 0.644 0 10 JCAE O=C(Cc1ccc(NC(=O)N2CCC(O)(CO)CC2)cc1)N1CCN(c2ncccn2)CC1 1562135041 ASDBQZIPUJWIFB-UHFFFAOYSA-N 454.531 0.719 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CCC(=O)Nc2ccccc2)CCO1 1596665823 GLDYNPQVVVVCLZ-LJQANCHMSA-N 469.546 0.771 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](CNS(C)(=O)=O)C2)n1CC1CC(F)(F)C1 1611696133 CLUWFDRDSWDKDP-STQMWFEESA-N 484.595 0.699 0 10 JCAE C[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(O)CCOCC2)CCN(C2CCC2)C1 1612894496 CLRDVKSBCSVZEW-IRXDYDNUSA-N 470.640 0.740 0 10 JCAE CCCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)c2ccc(O)cc2)CC1 1614980770 FVELUNQGAPUDAU-QGZVFWFLSA-N 455.519 0.423 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@]3(OCC)CCOC3)n2C[C@H]2CCCCO2)CC1 1615937756 GOSRGPMKKFSPRZ-GCJKJVERSA-N 450.584 0.757 0 10 JCAE CN(C)C(=O)CCCn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1617587264 HOQZHKYVEDMVPW-HNNXBMFYSA-N 487.586 0.684 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc([C@@H]3CCCCO3)n2CCN2CCSCC2)CC1 1617625319 HFRHPMDHRQEPCR-SFHVURJKSA-N 451.641 0.779 0 10 JCAE CN(c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@](C)(O)C1CC1)[C@@H]1CCS(=O)(=O)C1 1617726433 CLIVGFZTAIVMAY-UTKZUKDTSA-N 497.643 0.980 0 10 JCAE CNC(=O)c1cccc(Cn2c(CN3CCCC3=O)nnc2N2CCN(CCOC)[C@@H](C)C2)c1 1618616050 AVPIWAOFCJINOE-SFHVURJKSA-N 469.590 0.965 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(c2ccc(F)cc2)CC1 1618838734 DWBCSMNIPIDSDA-UHFFFAOYSA-N 453.544 0.431 0 10 JCAE COC(=O)C1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1618871039 CWLWDCPMGROSRI-CQSZACIVSA-N 451.553 0.350 0 10 JCAE CO[C@]1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC[C@@H](CN3CCOCC3)C2)CCOC1 1619049181 GMVIUBNNMAUDBK-WFXMLNOXSA-N 486.639 0.242 0 10 JCAE COc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)n2C[C@@]2(O)CCN(C)C2)cc1OC 1619209727 FCRNIWRXBQRDMQ-OAQYLSRUSA-N 480.591 0.111 0 10 JCAE Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)N[C@@H]1CC(=O)N(c2c(F)cccc2F)C1 1624164862 ALSRQBUMSCGZJH-DGCLKSJQSA-N 455.487 0.904 0 10 JCAE NC(=O)C[C@H](NC(=O)c1ccccc1F)C(=O)N1CC[C@H]2CN(C(=O)C(F)(F)F)C[C@H]2C1 1627475452 GBNOTOILDWDOAG-ZOWXZIJZSA-N 458.412 0.669 0 10 JCAE COCc1nc2n(n1)C[C@@H](NC(=O)[C@H]1CC(=O)N(CCc3ccc(OC)c(OC)c3)C1)CC2 1629938862 HTYHVPAMBICWEK-IRXDYDNUSA-N 457.531 0.964 0 10 JCAE COC(=O)[C@H](CNC(=O)[C@H]1CC(=O)N(CCN(C)C)C1)Oc1ccc(Br)cc1 1635144842 IEBGYELMMXMILB-BBRMVZONSA-N 456.337 0.896 0 10 JCAE CC(C)c1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)NC[C@@H]2CCCN2CCCO)cc1 1637313554 CLLOKFVWKFYIMF-QKNQBKEWSA-N 453.605 0.897 0 10 JCAE CCCCN(C(=O)CCC(=O)Nc1ccc2c(n1)n(C)c(=O)n2C)[C@@H]1CCS(=O)(=O)C1 1654435646 HOCCIVJQTFMDQJ-CQSZACIVSA-N 451.549 0.807 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C4CC4)n3CCS(=O)(=O)N(C)C)C[C@@H]2C)CC1 1690863149 BVDFOMCXNCNZIN-YJBOKZPZSA-N 453.613 0.036 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(c2nnc(-c3ccccc3)n2C[C@@]2(O)CCN(C)C2)CC1 1692625237 DVMCNBXMBFKJHX-HSZRJFAPSA-N 492.646 0.889 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)N3CCCC3)CC2)n1Cc1ccc(F)cn1 1692790192 CVIMBAKCPFFTGX-OAHLLOKOSA-N 480.570 0.809 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(C)(F)F 1693551459 FWVOITRGAXYZBD-STQMWFEESA-N 450.512 0.323 0 10 JCAE C[C@@H]1CCCCN1CCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N(C)C[C@H]1C 1693655902 AXDHWNHJABQETC-GUDVDZBRSA-N 497.666 0.542 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCc2cnn(C)c2)CCS1 1693815777 FDXPKMMPIWKWCJ-WBVHZDCISA-N 469.637 0.919 0 10 JCAE CC[C@@H](C)NC(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1694220645 GURXXWLPTQIMTI-GDBMZVCRSA-N 469.612 0.394 0 10 JCAE CCN(C)C(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](C(=O)NCC2CC2)C1 1695500886 BIALGKDPWYBODN-HOCLYGCPSA-N 469.612 0.109 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2CC2([S@](C)=O)CCC2)CCOC1 1696084456 FWCCVGGPGPBYEA-KATKFWMUSA-N 482.651 0.442 0 10 JCAE CCOC1CC(O)(Cn2c(CN3CCCC3=O)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)C1 1696205616 BYPZUTJTRBJIBF-ZGGTZUKQSA-N 484.623 0.096 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(C)(C)C)CC1 1696490326 BSSKKNWPBJVYDY-QGZVFWFLSA-N 490.696 0.772 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC2CC2)CC1 1696492996 DXPCFQFTMCUYHZ-QGZVFWFLSA-N 490.652 0.319 0 10 JCAE CN(C)C(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)c2ccc(F)cc2)CC1 1696586439 COZORWZJKOLKBD-UHFFFAOYSA-N 457.510 0.704 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(-c3ccc(Cl)cc3F)n2Cc2nnn(C)n2)CC1 1696592606 COPJGFPSLJAUJZ-UHFFFAOYSA-N 462.921 0.520 0 10 JCAE COCC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2CCS(=O)(=O)CC2)CC1 1697864982 GPBCQIKBORTXGY-AWEZNQCLSA-N 463.626 0.576 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCc2cccc(C(=O)N(C)C)c2)CC1=O 1698091200 HRYNIMHNRXJOSE-LJQANCHMSA-N 483.573 0.469 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc(-c3cccn3C)n2CC2(O)CCS(=O)(=O)CC2)C1 1705959830 GHMUXYBTHVSHBA-QGZVFWFLSA-N 464.592 0.528 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H]3CCCOC3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1 1705978977 YVEVIGSSNQHDAV-HXUWFJFHSA-N 483.573 0.494 0 10 JCAE CC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H](Cc2ccc(F)cc2)C(N)=O)[C@H](C)C1 1705983848 HGLKJUCDKSFLQB-QAPCUYQASA-N 473.553 0.957 0 10 JCAE CC(=O)N1CCN(c2nnc(Cc3c(F)cccc3F)n2C[C@@]2(O)CCS(=O)(=O)C2)[C@@H](C)C1 1706000003 KCQUOUOQNAYFJZ-QKKBWIMNSA-N 483.541 0.754 0 10 JCAE CC(C)NC(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1706633859 FPTBJLUYOFHKLR-HNNXBMFYSA-N 455.585 0.004 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCNC(=O)C2)n1Cc1ccccc1OCC(F)(F)F 1706889294 FHDSGDNACSIURY-LBPRGKRZSA-N 476.481 0.814 0 10 JCAE CCN1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CCC(=O)NC)C[C@H]1C 1710273333 GZELQLZLSVFECY-MRXNPFEDSA-N 463.608 0.862 0 10 JCAE CCS(=O)(=O)NCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@@H](OCC(F)(F)F)C1 1710900093 DYOPDXYUUNNFPY-OLZOCXBDSA-N 468.502 0.716 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N(C)CC(=O)Nc1cccc(Cl)c1 1711421894 DDYSWQGYANDOCZ-CQSZACIVSA-N 469.955 0.507 0 10 JCAE COc1ccc(-c2nnc(N3CCCN(C(=O)C4CC4)CC3)n2CCNS(C)(=O)=O)cc1 1711769142 FLHRQMQYPAZMHW-UHFFFAOYSA-N 462.576 0.952 0 10 JCAE O=C(NCc1nnc(N2CCS(=O)(=O)CC2)n1C[C@@H]1CCCS(=O)(=O)C1)c1cccs1 1712911949 FWUMUKDXSAFTFH-AWEZNQCLSA-N 487.629 0.329 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](C(=O)NC3CC3)C2)n1CCN(C)CC(F)(F)F 1723939032 BPTFUGMOCLHRBA-ZIAGYGMSSA-N 495.572 0.877 0 10 JCAE CCN(C)C(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN([C@@H](C(N)=O)c2ccccc2)CC1 1728262366 GUGPMUVGYHQBOQ-AZUAARDMSA-N 455.563 0.609 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc(C(=O)Nc2ccccn2)n1CCC1(O)CCOCC1 1728520633 FYEKBERLSYOFSD-UHFFFAOYSA-N 466.564 0.728 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc([C@@H]2CCC(=O)N2)n1CC1(SC)CCN(C)CC1 1728522151 BCVDSKWXNCZPSU-HNNXBMFYSA-N 458.654 0.928 0 10 JCAE CCN1CCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N[C@@H]2CCCC[C@H]21 1728574496 FCEUKQSOODVIMM-YLFCFFPRSA-N 453.613 0.620 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(-c3ccccn3)nnc2N2CCN(C)C(=O)[C@@H]2C)c1 1729735864 DTTZGOJDTPKWMN-HNNXBMFYSA-N 455.544 0.963 0 10 JCAE COCCN1C[C@H](Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)CCN2CCOC(C)(C)C2)CC1=O 1730777087 BMDBNKRXCGNCHM-MSOLQXFVSA-N 477.610 0.271 0 10 JCAE CSC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@H](C(N)=O)C2)CCC1 1731063890 GCBZKUVHPKJCAA-CABCVRRESA-N 472.637 0.598 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(CN3CCCC3=O)n2CC2(C(N)=O)CCCC2)CC1 1741705306 AOFXTPPNCVURGN-UHFFFAOYSA-N 474.610 0.093 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCO[C@H](C)C2)n1Cc1nnc2n1CCCCC2 1743223840 CZMJVLQCZZZRRZ-CABCVRRESA-N 452.585 0.870 0 10 JCAE C[C@H]1COCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN(C)Cc1ccccc1 1743357074 BRQXHLBETBLFCK-AZUAARDMSA-N 478.619 0.968 0 10 JCAE CCN(c1nnc(-c2cnccn2)n1C[C@@H]1CC(=O)N(CCOC)C1)[C@@H]1CCS(=O)(=O)C1 1745962672 HZVJWKVORBWQGR-HZPDHXFCSA-N 463.564 0.243 0 10 JCAE CCN(C1CCN(c2nnc(-c3cnccn3)n2C[C@H]2CCS(=O)(=O)C2)CC1)S(C)(=O)=O 1746010036 IAWZLZDSNCIYOW-OAHLLOKOSA-N 483.620 0.420 0 10 JCAE CCO[C@@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2CCS(=O)(=O)N2CCSCC2)C1 1746975332 AFQMUZOLOBCJEO-HZPDHXFCSA-N 472.637 0.613 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc(C(=O)N2CCCC2)n1CCN1CCN(C)C(C)(C)C1 1747992391 GJWOMQPKUPACRZ-UHFFFAOYSA-N 455.629 0.021 0 10 JCAE CNC(=O)c1ccc(CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2nnc3n2CCC3)cc1 1748150891 CHEOBKSGVRMVPO-CQSZACIVSA-N 487.590 0.470 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc(C(=O)NC(C)C)n2CCNC(=O)c2ccccc2F)C1 1748165539 DAYVLQSWSUGBJA-HNNXBMFYSA-N 459.526 0.948 0 10 JCAE CNC(=O)CCCN(C)c1nnc(C2CCN(c3ncccn3)CC2)n1C[C@H]1CCS(=O)(=O)C1 1748244630 CAPLDBZVKFAMES-QGZVFWFLSA-N 490.634 0.849 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@](C)(O)c2ccccc2)CC1 1748284955 DHMXSGXWZCGMCJ-IIBYNOLFSA-N 462.576 0.549 0 10 JCAE CC(=O)N1CCN(CCn2c(COc3ccc(F)cc3)nnc2N2CC[C@@H](C(N)=O)C2)CC1 1749889161 IAEWIZKONXCPKB-QGZVFWFLSA-N 459.526 0.472 0 10 JCAE CC(C)C(=O)NCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(Cc2cscn2)CC1 1750567875 BFLAQRHRXJQHCS-OAHLLOKOSA-N 484.652 0.439 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1C[C@@H]1CCO[C@@H](C)C1 1750963913 CDMAMWYQDWYSRF-RBUKOAKNSA-N 477.610 0.212 0 10 JCAE C[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCNS(C)(=O)=O)C[C@@H](C(F)(F)F)O1 1752280080 GDNVNGWDWNMGGN-NEPJUHHUSA-N 454.475 0.219 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc(C(=O)N3CCCC3)n2CCCCN2CCOCC2)C1 1760576452 FMHBHRFKCJPPJK-HXUWFJFHSA-N 461.611 0.931 0 10 JCAE CC(=O)N1CCCN(c2nnc(Cc3ccc(F)cc3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1760600136 DOGWBPFCLJNIGE-NRFANRHFSA-N 465.551 0.616 0 10 JCAE CC(C)(C)c1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1C[C@@H]1CCS(=O)(=O)C1 1760734334 AAESDQNTVCLDCO-KRWDZBQOSA-N 452.625 0.755 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(C(F)(F)F)CC2)n1C[C@@]1(O)CCN(C)C1 1761477420 DRSIDMLTOWKKIH-BLLLJJGKSA-N 454.519 0.734 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@](C)(c3ccccc3)C2)n1Cc1cnnn1C 1761501342 FVQDCRNTKKCHMC-FOIQADDNSA-N 460.564 0.817 0 10 JCAE C[C@]1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS(=O)(=O)CC2)CCCS1 1761570041 FCNZWPKUUHAWGW-WMLDXEAASA-N 479.650 0.132 0 10 JCAE Cc1ccc([C@]2(O)CCN(c3nnc([C@H]4CN(S(C)(=O)=O)CCO4)n3C[C@H](C)N(C)C)C2)cc1 1761732818 DYOMDFSJUMNADK-NOXFTYBFSA-N 492.646 0.967 0 10 JCAE Cc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCS(=O)CC2)c(N2CCOCC2)c1 1761780429 FONMRIYGFMQCMR-KRWDZBQOSA-N 496.659 0.650 0 10 JCAE CCC(O)(CC)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1762413061 DEUCAQFUJNUPBH-GJZGRUSLSA-N 463.626 0.201 0 10 JCAE CC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)CN2CCOCC2)CC1 1762986660 AUWBTIZEWYZLCI-RTBURBONSA-N 470.640 0.816 0 10 JCAE CCc1nnc(N2CCN(Cc3cc(F)ccc3OC)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1763123209 FTKUJWAJDCUZRA-NRFANRHFSA-N 467.567 0.860 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC2CC2)CC1 1764983257 GIILQHBMYRBYIC-LJQANCHMSA-N 497.666 0.402 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)Cc2ccon2)CC1 1765495034 HPUOHWFQBKVONY-CVEARBPZSA-N 454.601 0.539 0 10 JCAE CCS(=O)(=O)CCn1c(C2CC2)nnc1N1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 1766686607 DYJVITVMUZSPDN-LJQANCHMSA-N 454.641 0.821 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CC2CCOCC2)CC1 1766879860 AQOQKEVKLOUGPA-UHFFFAOYSA-N 456.551 0.562 0 10 JCAE CN(Cc1cccc(F)c1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1767095961 DOYBVTJQZCYXIZ-SFHVURJKSA-N 483.566 0.928 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3cc(Br)c[nH]3)n2CCNC(=O)C2CC2)CC1 1767213996 GVTBTUBUUYILSK-UHFFFAOYSA-N 493.410 0.820 0 10 JCAE CCO[C@]1(c2nnc(N3CC(=O)N(C)C[C@@H]3C)n2CCCN2CCC(O)CC2)CCOC1 1767412366 DVIPKRCTIWFQQC-HTAPYJJXSA-N 450.584 0.444 0 10 JCAE Cn1cccc1-c1nnc(N2CCN(S(C)(=O)=O)CC2)n1C[C@H]1CCCS(=O)(=O)C1 1767495398 AGCNZCFRSMFMMJ-OAHLLOKOSA-N 456.594 0.190 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@@H](CN2CCCC[C@@H]2C)C1 1767850712 HTVJAOVEWLTQRH-BZSNNMDCSA-N 467.640 0.869 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1ccc(C[S@@](C)=O)cc1 1769141355 HZVCZJVDYONLJE-WTSXDXBNSA-N 481.644 0.925 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCC(=O)N2CCCCC2)CC1 1769157828 FAQHNHZBIQFTFI-QGZVFWFLSA-N 461.567 0.363 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC(=O)Nc2ccccc2)CC1 1769353493 AXMSWHBTWVSMRV-INIZCTEOSA-N 475.575 0.670 0 10 JCAE CO[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNS(=O)(=O)c2ccccc2)C[C@H]1OC 1770302252 HZBAEUUSRMMHHT-RYQLBKOJSA-N 499.615 0.009 0 10 JCAE O=C(Cn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)c2ccc(O)cc2)CC1)NCC(F)F 1770816197 HSMFLTAVXLHFOI-UHFFFAOYSA-N 491.499 0.450 0 10 JCAE COCCN(C)CCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN2C(=O)CC[C@@H]2C1 1771079883 CVIOSTSOWDPOAA-GOSISDBHSA-N 476.603 0.738 0 10 JCAE CO[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2nccnc2C)C1 1771333258 CXWUFRJUFVKMPM-DOTOQJQBSA-N 451.553 0.177 0 10 JCAE O=C1NCCNC(=O)C2(C/C=C/COc3ccccc31)CCN(S(=O)(=O)N1CCOCC1)CC2 1848354379 LAUIVLYXCVIISC-ONEGZZNKSA-N 492.598 0.531 0 10 JCAE COc1ccc(CNC(=O)[C@H]2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)cc1OC 1858385588 XNEVYYVGISIBEK-KRWDZBQOSA-N 453.561 0.840 0 10 JCAE COc1ccc(N2CCCC2=O)cc1S(=O)(=O)N1CCN(CCN2CCOCC2)CC1 1858633683 OGDYPJOHWYCCAG-UHFFFAOYSA-N 452.577 0.461 0 10 JCAE CN1CCC(C(=O)Nc2nnc(CCC(=O)NCCNC(=O)OC(C)(C)C)c(O)n2)CC1 1859092926 DGSDRJNCUOAUEX-UHFFFAOYSA-N 451.528 0.431 0 10 JCAE O=C(NCCc1cnc[nH]1)[C@H]1C[C@H](O)CN1C(=O)c1cccn(Cc2ccccc2F)c1=O 1861312691 AUTKVXGIZJCFDZ-FXAWDEMLSA-N 453.474 0.693 0 10 JCAE 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CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@@H](F)C1)[C@H]1CCS(=O)(=O)C1 1515421755 DYDYNIAPQDEXGW-NCOADZHNSA-N 493.627 0.763 0 10 JCAE CCN1C[C@H](C)N(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCS(=O)(=O)C2)C[C@@H]1C 1515807833 FXNIMHYZUCFCNB-LUKYLMHMSA-N 459.638 0.534 0 10 JCAE CCN1CCN(CCCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(C)CC2)CC1 1515942909 FGPBMZIENLSKHF-HXUWFJFHSA-N 483.683 0.875 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(Cc3ccccn3)n2C[C@]2(O)CCSC2)C1 1516025034 DVPXGYXIVHXJAX-VQIMIIECSA-N 452.606 0.650 0 10 JCAE CCO[C@@]1(c2nnc(N3CC[C@](C)(C(=O)NC)C3)n2CCNC(=O)c2cc[nH]n2)CCOC1 1516166218 BSAITEMKKZTLIN-SFTDATJTSA-N 460.539 0.046 0 10 JCAE COc1ccc(-c2nnc(N3CCN(C)C(=O)[C@@H]3C)n2CCC(=O)N2CCOCC2)cc1OC 1518163128 GVKQTDAVVTUXML-INIZCTEOSA-N 472.546 0.878 0 10 JCAE COCC(=O)N1CCN(c2nnc(C(C)(C)C)n2CCS(=O)(=O)N2CCSCC2)CC1 1518660460 BJZGJPCBQXAVSJ-UHFFFAOYSA-N 474.653 0.249 0 10 JCAE CS(=O)(=O)CCCn1c(C(=O)N2CCCC2)nnc1N1CCCN(CC(=O)N2CCCC2)CC1 1519521703 FMXCCVISERJLCK-UHFFFAOYSA-N 495.650 0.083 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCCC3)n2C[C@H](N2CCOCC2)C(F)(F)F)C1 1519561081 APCOSWYOOARYDA-GJZGRUSLSA-N 482.529 0.474 0 10 JCAE CS(=O)(=O)NCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](c2ccccc2F)C1 1519612393 BQUUGQCASSZUFI-RHSMWYFYSA-N 487.579 0.446 0 10 JCAE CS(=O)(=O)NCCn1c(COc2ccccc2F)nnc1N1CC[C@H](NC(=O)NC2CC2)C1 1519619876 GRUQWSPGMHBSQN-HNNXBMFYSA-N 481.554 0.586 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCCC(C)(C)S(C)(=O)=O)c2)CC1 1525626987 DVVDLVRNMNGIEJ-UHFFFAOYSA-N 459.590 0.483 0 10 JCAE CC(C)(C)Cc1nnc(N2CCCN(CC(=O)N3CCCC3)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1541182202 DVUFPXGSNUAABQ-QHCPKHFHSA-N 496.678 0.551 0 10 JCAE Cc1ccc(S(=O)(=O)NCCN(C)c2nnc(-c3cnn(C)c3)n2C[C@]2(O)CCN(C)C2)cc1 1542498661 HDZFQLGQVFAETH-QFIPXVFZSA-N 488.618 0.468 0 10 JCAE Cc1ccccc1-c1nnc(N2CCN(S(C)(=O)=O)CC2)n1CC1(O)CCS(=O)(=O)CC1 1542723278 DTZNSBPQDSTPKP-UHFFFAOYSA-N 483.616 0.275 0 10 JCAE CCN(c1nnc(C(=O)N2CCCC2)n1CC1CCS(=O)(=O)CC1)[C@@H]1CCS(=O)(=O)C1 1547339613 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1158657565 DBSWHDMFXKIQPC-HONMWMINSA-N 459.318 0.509 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CN(CC(C)C)CCO2)C1 1286849508 CQFHKCKPWWREQL-NJDAHSKKSA-N 496.678 0.842 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc(C(=O)NC(C)C)n1Cc1ccc(N2CCOCC2)nc1 1288210671 IAJCBGIKXSIZBU-UHFFFAOYSA-N 458.567 0.657 0 10 JCAE CC(C)NC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CCCCC2)CC1 1288227970 HCZFQSIQKDPAQM-MRXNPFEDSA-N 455.629 0.868 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC([C@H]3CCOC3)CC2)n1CC1(S(C)(=O)=O)CC1 1288816143 CDXBHPWOGFAJNJ-ZBFHGGJFSA-N 475.637 0.718 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(N3CCNC3=O)CC2)n1C[C@@](C)(O)C1CC1 1288828534 FKTSGLRNSLJGSH-ORAYPTAESA-N 455.585 0.043 0 10 JCAE CCN1CCC[C@H]1CN1C[C@@H](C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)CC1=O 1290485853 GTHQQSDURZEDFU-VXKWHMMOSA-N 455.603 0.780 0 10 JCAE C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(c3nnc(-c4ccc[nH]4)n3CCNS(C)(=O)=O)CC2)C1 1290988061 HNWBPXVRUDMKJK-QZTJIDSGSA-N 492.650 0.449 0 10 JCAE C[C@H]1CN(c2nnc(CN3CCCC3=O)n2CCS(=O)(=O)N2CCSCC2)CCCO1 1291276036 FBSZXVHRNKOHHJ-INIZCTEOSA-N 472.637 0.394 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(COc2ccccc2OC)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1293245769 GEUKGDXKZLDDIV-SJORKVTESA-N 492.602 0.862 0 10 JCAE CCNC(=O)C1(Cn2c(Nc3cnn(C)c3)nnc2[C@@H]2CN(S(C)(=O)=O)CCO2)CCC1 1296269821 GVLZVFKDCFVMAS-HNNXBMFYSA-N 466.568 0.395 0 10 JCAE CN(C[C@@H]1CCCN(c2nnc(-c3cnn(C)c3)n2Cc2cccc(C(N)=O)c2)C1)S(C)(=O)=O 1298546690 DPAYPGXMMUXXIM-KRWDZBQOSA-N 486.602 0.934 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CC2(C)C)CC1 1299282265 FBJPFMZQYAUEMI-LSDHHAIUSA-N 455.585 0.119 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCCN(c2nccs2)CC1 1299295476 GYBPSDXBBJDSBH-UHFFFAOYSA-N 456.598 0.139 0 10 JCAE COC(C)(C)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N(C)CC(=O)N1CCOCC1 1299479033 FPZMIGBKYDINKE-UHFFFAOYSA-N 469.546 0.912 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CC(F)(F)CO2)[C@H](C)C1 1301738546 PHRODXYTHBGSAB-BMFZPTHFSA-N 492.549 0.092 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(SC)CCN(C)CC2)CC1 1301908694 IFKSNVMTUTWPPV-GOSISDBHSA-N 486.708 0.776 0 10 JCAE CC(C)C(=O)N1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCn2ccnn2)CC1 1302396032 AFNYWBIJUAGGTO-KRWDZBQOSA-N 464.596 0.557 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(OCC(N)=O)CC2)n1C[C@H](N1CCOCC1)C(F)(F)F 1303372220 CKWPDSTYKFOEDK-HNNXBMFYSA-N 491.515 0.150 0 10 JCAE CC(C)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2CCS(=O)(=O)CC2)CC1 1303858216 BHLYPILCIJTVOP-HNNXBMFYSA-N 462.642 0.244 0 10 JCAE C[C@]1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCNC(=O)CC2)CCCS1 1303990105 CPUGTQOIBWLVLC-KBXCAEBGSA-N 458.610 0.223 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc(C(=O)Nc2ccc(C)c(C)c2)n1CCS(=O)(=O)N(C)C 1306241541 DILMZNUJWOPOHP-QGZVFWFLSA-N 477.591 0.753 0 10 JCAE CC[C@@H]1CN(c2nnc(Cc3ccccn3)n2CC2(O)CCS(=O)(=O)CC2)CCN1CCOC 1306437534 FGWZHHRCIVOAQL-HXUWFJFHSA-N 492.646 0.751 0 10 JCAE CCN(CC(C)C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N1CCOCC1 1313630160 GSSUIONUKUABBZ-ROUUACIJSA-N 458.629 0.814 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(-c3ccc(C)o3)n2CCNS(C)(=O)=O)CC1 1313699096 HIUVXCBCHRPVCI-UHFFFAOYSA-N 467.596 0.386 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(N2CCN(C(=O)[C@H]3CCCN3C)CC2)nnc1C(C)(C)C 1314541686 AOXJWJPVFCMMQE-GOSISDBHSA-N 483.683 0.990 0 10 JCAE COC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC(=O)NC2CCCCC2)CC1 1315123378 HIKCRGKRXLCVAA-INIZCTEOSA-N 482.607 0.908 0 10 JCAE COc1ccccc1OCc1nnc(N2CCN3C(=O)N(C)C[C@H]3C2)n1CCS(C)(=O)=O 1315652902 BUPSBBRLRPCKDJ-HNNXBMFYSA-N 464.548 0.466 0 10 JCAE COC[C@H](Cn1c(Cn2nc(C)cc2C)nnc1N1CCCN(S(C)(=O)=O)CC1)OC 1315802503 HQBVXJIBTVMQKR-KRWDZBQOSA-N 455.585 0.273 0 10 JCAE O=C1CCCN1Cc1nnc(N2CCO[C@H](C(F)(F)F)C2)n1CCN1CCCS1(=O)=O 1316571046 GWXLNEVIQFNMMU-ZDUSSCGKSA-N 466.486 0.204 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2OCCC2(C)C)CC1 1359376701 HDQFLBNWKRQZDQ-MSOLQXFVSA-N 484.623 0.485 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCn3cc(Cl)cn3)C[C@H]2C)CC1 1359397357 ALBUJHYQTMIIDZ-VQIMIIECSA-N 492.028 0.955 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CC(C)(C)O)CCO1 1359447762 BTJTUWNTDVOQOC-OAHLLOKOSA-N 455.519 0.304 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(Cc3ccccn3)n2C[C@@H]2CCCCS2(=O)=O)CCO1 1359450951 HZKQNUHUVWHZQR-MOPGFXCFSA-N 462.576 0.573 0 10 JCAE CC(C)Cc1nnc(N2CCN(CC(=O)N(C)C)CC2)n1C[C@]1(N2CCOCC2)CCSC1 1359855863 DXIBBKLGVOWXTN-HSZRJFAPSA-N 479.695 0.895 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](Cc3ccccc3)C2)n1CCn1cncn1 1360712392 AWOUAXQNCMSWSD-AEFFLSMTSA-N 460.564 0.628 0 10 JCAE Cc1nc(S(=O)(=O)N2CCC(C(=O)N3CCNC(=O)[C@H]3c3cccs3)CC2)cn1C 1457111123 GEUHIBYZKVIOKM-QGZVFWFLSA-N 451.574 0.890 0 10 JCAE CC(C)(C)OC(=O)NCc1cccc(C(=O)N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1 1457592552 ASCRUPTUQBOLDB-ROUUACIJSA-N 453.561 0.627 0 10 JCAE Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NC3(C(N)=O)CCCC3)CC2)cc1 1465198010 FGWRBWXAAUVONB-UHFFFAOYSA-N 450.561 0.522 0 10 JCAE COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N(C)CC2(O)CCOCC2)CC1 1466896852 ARPVTCAEHKYVLA-UHFFFAOYSA-N 454.545 0.874 0 10 JCAE Cc1ccc(NC(=O)CN2CCN(C(=O)[C@H]3CCCN3C)CC2)cc1S(=O)(=O)N(C)C 1473295969 HAPRMKQSQKRMBP-GOSISDBHSA-N 451.593 0.422 0 10 JCAE CN(C)S(=O)(=O)CCn1c(-c2ccc3c(c2)OCO3)nnc1N1CCC(CC(N)=O)CC1 1503406213 FOWCPGJXIHRXDW-UHFFFAOYSA-N 464.548 0.657 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc(-c2cccnc2)n1CCNS(=O)(=O)c1ccccc1 1503437629 BCAWKFRIGNYVSM-UHFFFAOYSA-N 485.570 0.614 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc(C(=O)N3CCCC3)n2CCS(=O)(=O)C(C)(C)C)C1 1503718277 BCINKPKTOJGOFQ-HXUWFJFHSA-N 454.597 0.690 0 10 JCAE CNS(=O)(=O)CCn1c(-c2c[nH]c3ccccc23)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1503835762 GLJYFNXDZIWBSE-AWEZNQCLSA-N 466.589 0.989 0 10 JCAE CO[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(C(C)=O)CC1)C1CC1 1503983042 AURGDMUTEJARLK-MSOLQXFVSA-N 470.596 0.095 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCc2cccc(C(N)=O)c2)CCO1 1504725059 ATJWENAIEBNEIO-MSOLQXFVSA-N 463.560 0.373 0 10 JCAE CS(=O)(=O)[C@@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC(=O)N2CCCCC2)C1 1505128641 BVYQTVCLCADHCH-CVEARBPZSA-N 452.581 0.645 0 10 JCAE C[C@@H](Cn1c(CN2CCCC2=O)nnc1N1CCN(CC(=O)NC2CCCCC2)CC1)N(C)C 1510076113 GCYUVUNVWLTSHH-IBGZPJMESA-N 474.654 0.922 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCSC3(CCOCC3)C2)n1CC1([S@@](C)=O)CC1 1510222996 GOHVMLOUTWFIPV-MLNJSSBLSA-N 477.678 0.902 0 10 JCAE Cc1nc(C)c(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@H](C(N)=O)C2)s1 1511493023 FCHMNBAODKCCEI-CABCVRRESA-N 483.620 0.434 0 10 JCAE CC[C@H](C)N(C)CCn1c(C(=O)N2CCCC2)nnc1N1CCC(NS(C)(=O)=O)CC1 1513139094 HYMUQENBYMGYFP-INIZCTEOSA-N 455.629 0.762 0 10 JCAE CCC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@H](C(=O)NC)C2)CCC1 1513616077 GCWJDTKDFLQDCK-CVEARBPZSA-N 470.596 0.143 0 10 JCAE CCC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1514086182 DVMQKGZNKBPWBA-GOEBONIOSA-N 462.642 0.939 0 10 JCAE CCN1CCN(C2CCN(c3nnc(C(=O)NC(C)C)n3CCCN3CCOC3=O)CC2)C1=O 1515924308 AHJQBSAHUOXEMP-UHFFFAOYSA-N 476.582 0.985 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(COCC)n2Cc2nncn2-c2ccccc2)C1 1516023039 CGBORTWKSVKVNP-KRWDZBQOSA-N 460.564 0.962 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc([C@@H]2CCOC2)n1Cc1ccccc1CN1CCC(O)CC1 1517333938 CUMALXHVUUFGLI-HXUWFJFHSA-N 492.646 0.772 0 10 JCAE CS(=O)(=O)[C@H]1CCN(c2nnc(-c3ccccc3F)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1519507739 FSBBRQNUNBELNT-SCLBCKFNSA-N 458.537 0.257 0 10 JCAE O=C(N[C@H]1CCO[C@]2(CCS(=O)(=O)C2)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1520582280 BVGPVABZDXBAKR-QFBILLFUSA-N 458.558 0.174 0 10 JCAE CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N(CC(F)F)C1CCN(S(C)(=O)=O)CC1 1524500171 IUGMIYFHUAIKDZ-UHFFFAOYSA-N 454.540 0.314 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc(Cc3cn4ccccc4n3)n2CCCNS(C)(=O)=O)C1 1540944736 ZLSJRLVUMBOPIL-GOSISDBHSA-N 488.618 0.761 0 10 JCAE CC(C)C(=O)NCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(c2ccnn2C)CC1 1541283676 HAQUVIJNPYNDTC-OAHLLOKOSA-N 466.612 0.778 0 10 JCAE CC(C)c1ccnc(N2CCN(c3nnc([C@H]4CCC(=O)N4)n3CCS(C)(=O)=O)CC2)n1 1541314145 HQIXKPWIRDKXMA-MRXNPFEDSA-N 462.580 0.514 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCO2)[C@H](C)C1=O 1541563025 GNZKMWXXSYXQJX-KURKYZTESA-N 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COCCN1C[C@H](Cn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C(F)(F)F)C2)CC1=O 1316121348 GDSRCRSCSKUFDM-HUUCEWRRSA-N 474.484 0.663 0 10 JCAE O=C(Cn1c(CN2CCCC2=O)nnc1N1CCN(CC(F)(F)F)CC1)NCC(F)F 1316560362 ADPLPDBEEYQUPJ-UHFFFAOYSA-N 453.416 0.466 0 10 JCAE Cc1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(c3cnn(C)c3)C(=O)C2)ccc1F 1361070038 AVDQOMYHWPQZNX-OAHLLOKOSA-N 490.565 0.971 0 10 JCAE COC(=O)[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 1460815255 FBZHEROUYRTAPU-MRXNPFEDSA-N 455.533 0.174 0 10 JCAE Cc1ccccc1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCCN(S(C)(=O)=O)CC1 1492593853 BNVZTBMNDVZSMF-MRXNPFEDSA-N 470.621 0.717 0 10 JCAE CC[C@]1(C)CN(c2nnc(CNC(=O)c3cccs3)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1 1497653044 CBZXWJJXKQSCAE-WOJBJXKFSA-N 483.616 0.825 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCSCC2)C[C@H](C)O1 1499747700 FOZMDQLHXWWIII-KSZLIROESA-N 488.680 0.664 0 10 JCAE CCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@](C)(c2cnn(C)c2)C1 1500895071 BSQMCXLMGKXLFY-APWZRJJASA-N 453.569 0.507 0 10 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CJUMHLYOBMVQOV-HNNXBMFYSA-N 451.553 0.822 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cc(C3CC3)ccc2F)CCO1 1517533971 HTVGORDHDILKQI-ACJLOTCBSA-N 480.566 0.904 0 10 JCAE COc1ccccc1OCc1nnc(N2CCN(C)C(=O)[C@H]2C)n1CCNC(=O)c1cc[nH]n1 1518522073 ABKBGQIGBSYJDU-OAHLLOKOSA-N 468.518 0.686 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(c2nnc(C3CCC3)n2CC2(S(C)(=O)=O)CC2)C1 1519124704 FYGXGLCGZXIWCP-KRWDZBQOSA-N 489.664 1.000 0 10 JCAE CS(=O)(=O)NCCn1c(Cc2ccncc2)nnc1N1CCC[C@H](C(=O)NCC2CC2)C1 1519619783 CSUCKGKKQGSCRQ-SFHVURJKSA-N 461.592 0.556 0 10 JCAE CC(=O)NCC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C(C)C)N2CCOCC2)CC1 1541063307 HGIKAOXWBFLBNT-FXAWDEMLSA-N 499.682 0.598 0 10 JCAE CC(C)(C)OC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2CCC(=O)N2CCOCC2)CC1 1541204454 CPTBDSYSZRVESS-UHFFFAOYSA-N 491.593 0.820 0 10 JCAE CC(C)C(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(OCC(N)=O)CC1 1541290844 GIMSYTGDUFSZFB-KRWDZBQOSA-N 486.639 0.764 0 10 JCAE C[C@H](CC(N)=O)N(C)c1nnc(-c2cc(Br)c[nH]2)n1CC(=O)N1CCOCC1 1541807415 GWWYXKBRGYQZRA-LLVKDONJSA-N 454.329 0.595 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@](O)(c3ccc(F)cc3)C2)n1CCNC(=O)C1CC1 1541928593 DHTCZAITEPWCBW-SPLOXXLWSA-N 480.566 0.652 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)NC[C@@H]3C2)n1Cc1ccc(Cl)cc1F 1541945284 FCXHACQHWFSYJE-BXUZGUMPSA-N 471.946 0.943 0 10 JCAE CCN(C1CCN(c2nnc(-c3cnn(C)c3)n2C[C@H]2CCCCS2(=O)=O)CC1)S(C)(=O)=O 1547390700 GQYIYIDDARLHRB-GOSISDBHSA-N 499.663 0.896 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCCO[C@H](C)C2)CC1 1547699349 GFOLMGJYPBRDED-KZNAEPCWSA-N 457.645 0.530 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCOC3)n2CCNC(=O)c2ccc(C)c(F)c2)CC1 1547767150 GJBRGDHFCJWIKA-IBGZPJMESA-N 487.580 0.918 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCC(=O)N2CCCCC2)CC1 1547797776 CUKOLCOAIXPSSE-QGZVFWFLSA-N 482.607 0.861 0 10 JCAE CCO[C@]1(c2nnc(N3CCS(=O)(=O)CC3)n2CC2CCN(C(C)=O)CC2)CCOC1 1547921556 FEYDLHOXYDZQJW-HXUWFJFHSA-N 455.581 0.424 0 10 JCAE CN(C)CCN1CCC(Cn2c([C@H]3CCOC3)nnc2N2CCN(S(C)(=O)=O)CC2)CC1 1552866750 FGFQRPYRVWXCBK-IBGZPJMESA-N 469.656 0.137 0 10 JCAE CN(C)S(=O)(=O)CCn1c(-c2ccc3c(c2)OCCO3)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1552884467 BIHHMGPWBGFGBV-MRXNPFEDSA-N 499.615 0.621 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3cc(OC)ccc3Br)n2CCn2cncn2)CCO1 1554441066 CNUGXUPBPGFNKC-INIZCTEOSA-N 491.350 0.959 0 10 JCAE COCCN1C[C@H](Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)CC(F)(F)F)CC1=O 1555572885 IBCSFGDXHHJADS-ZIAGYGMSSA-N 498.528 0.104 0 10 JCAE O=C1CC[C@H](c2nnc(N3CC[C@@H](C(=O)NCC(F)(F)F)C3)n2C[C@]2(O)CCSC2)N1 1556023715 HWOOLHLUDTZZRN-PSTGCABASA-N 462.498 0.602 0 10 JCAE O=C([C@@H](CNS(=O)(=O)CCCN1CCOCC1)Cc1cccc(F)c1)N1CCOCC1 1561538342 DWHQZTYMIYABAD-LJQANCHMSA-N 457.568 0.485 0 10 JCAE CC(=O)Nc1ccc(OC[C@@H](O)CN(C(=O)NCC2CN(S(C)(=O)=O)C2)C(C)C)cc1 1564625006 BAQNOAHIKLAMLV-SFHVURJKSA-N 456.565 0.696 0 10 JCAE CC(C)N(C)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(S(C)(=O)=O)CC1 1607903969 HPEHNLLOFISELT-INIZCTEOSA-N 461.654 0.924 0 10 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FVZDZUOOMLIDPU-UHFFFAOYSA-N 459.599 0.630 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2CCOCC2)CC1 1509883400 DNEOLVNXXCZHBB-SFHVURJKSA-N 484.623 0.533 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCOC[C@H]2C)n1Cc1cccc(CS(C)(=O)=O)c1 1510217853 BZSKMXLDYGGBRU-HUUCEWRRSA-N 471.605 0.706 0 10 JCAE C[C@@H]1CCC[C@H](N(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1512101022 BRZXMCQEBSCFEG-PASDCYSWSA-N 460.622 0.745 0 10 JCAE CCc1nnc(N2CCO[C@H](Cn3nc(C)cc3C)C2)n1CCS(=O)(=O)N1CCSCC1 1513941916 ALOFPXUQIRLBIT-SFHVURJKSA-N 483.664 0.938 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(-c3cccnc3)n2C[C@@H]2CCCS(=O)(=O)C2)CC1 1516979665 GDEASZCBDHRANG-KRWDZBQOSA-N 461.592 0.375 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(C3CC3)nnc2N2CCC(NS(C)(=O)=O)CC2)c1 1517620467 HIOAMTRVNSCFCL-UHFFFAOYSA-N 468.605 0.630 0 10 JCAE CNS(=O)(=O)CCn1c(CCN2CCN(c3ccccc3)CC2)nnc1N1CCC[C@H](OC)C1 1517631912 FIRXYZCMMDXVJR-NRFANRHFSA-N 491.662 0.807 0 10 JCAE COC1(C)CN(c2nnc(CNC(=O)c3cccs3)n2C[C@H]2CCN(S(C)(=O)=O)C2)C1 1517910264 GGUDZEIAMABZOI-AWEZNQCLSA-N 468.605 0.776 0 10 JCAE COC1CCN(C(C)(C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](C(N)=O)C2)CC1 1518589992 AYRDZDGCUURDPH-GJZGRUSLSA-N 471.628 0.089 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCSC2)CC1 1519218487 FPHJCOPGJVWQCP-QZTJIDSGSA-N 488.680 0.523 0 10 JCAE CCOC(=O)[C@H](C)N(C)C(=O)c1cc(O)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 1539933822 FMQPYVTYCHXIRZ-ZDUSSCGKSA-N 451.501 0.985 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCCN2CCC[C@@H]2CO)C1 1540941793 AMNOMEBMZIOMAK-NJDAHSKKSA-N 496.678 0.722 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(N(C)C)CCC2)C1 1540942088 DPBSVTDFBFCGSH-ROUUACIJSA-N 452.625 0.969 0 10 JCAE CC(C)[C@@H]1C[C@H]1n1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(=O)N(C)C)CC1 1541773038 ABMXOZHXUKUPSR-RCCFBDPRSA-N 483.639 0.038 0 10 JCAE O=C(CNC(=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)NCCN1CCOCC1 1542881376 GVMLUCNGDAQBOU-UTKZUKDTSA-N 450.536 0.281 0 10 JCAE C[C@H]1CN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CCNS(C)(=O)=O)CCCO1 1544697607 FXXKQKXYPXYRQW-HNNXBMFYSA-N 486.620 0.360 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc(C(C)(C)C)n2CCN2CCN(C(C)=O)CC2)CC1 1545710759 GWHFVNXULVDKOR-LJQANCHMSA-N 476.670 0.776 0 10 JCAE CCCN(C)C[C@H]1CCN(c2nnc(CN3CCCC3=O)n2CC2(C(N)=O)CCOCC2)C1 1547102886 CBSBCQMBQJJKDJ-GOSISDBHSA-N 461.611 0.851 0 10 JCAE COc1ccc(OCC(=O)N2CCC(O)(Cn3cc(C(=O)N4CCOCC4)nn3)CC2)cc1 1548343709 NHKDKFNSGDAROM-UHFFFAOYSA-N 459.503 0.192 0 10 JCAE O=C1NC2(CCNCC2)CCOc2cc(C3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 1548889087 GFNVAGAJJFQLKL-MOPGFXCFSA-N 479.599 0.725 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2cccc(F)c2)C1 1554426900 BIGDSJREKSRRQK-HKUYNNGSSA-N 494.593 0.955 0 10 JCAE COC(=O)[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cnccc2OC)C1 1554510465 FGXJFLLRZRDGDP-UONOGXRCSA-N 452.537 0.730 0 10 JCAE COC1(C)CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCCCCC2)C1 1554702480 DMJXQLIPGBIHBV-QGZVFWFLSA-N 456.613 0.712 0 10 JCAE CS(=O)(=O)NCCn1c(Cc2ccc(F)cc2)nnc1N1CC[C@@H](CN2CCOCC2)C1 1555818896 HMOZQKNQVKMSPC-SFHVURJKSA-N 466.583 0.716 0 10 JCAE COc1ccccc1OCc1ccc(C(=O)N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)o1 1558920501 DZMHFIGRJHNIRU-SJORKVTESA-N 450.513 0.783 0 10 JCAE CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)cc1 1567567583 FSAYAZPQECVDAC-UHFFFAOYSA-N 455.562 0.633 0 10 JCAE CN(C)C(=O)COc1ccc(C(F)(F)C(=O)N2CCC(n3cc(C(N)=O)nn3)CC2)cc1 1584691450 GNQZEAFTUNUIHL-UHFFFAOYSA-N 450.446 0.800 0 10 JCAE Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCN(Cc3c(C)noc3C)CC2)[C@@H](C)O)cc1 1595872799 BXXQTCPQULCNBQ-OXQOHEQNSA-N 450.561 0.972 0 10 JCAE CC(C)(C)NC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCCS(=O)(=O)C2)CC1 1597428039 GABQPKKRWXXMRW-QGZVFWFLSA-N 495.650 0.969 0 10 JCAE O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@@H]1CCC2(C1)OCCO2 1597805725 FKXXVRMPFWWNRQ-QGZVFWFLSA-N 451.545 0.712 0 10 JCAE CC(C)[C@](C)(O)Cn1c(-c2cnn(C)c2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1598210233 DYNWURHHYKIQPX-WIYYLYMNSA-N 481.623 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452.964 0.907 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc(C(=O)NC(C)C)n2Cc2ccc(-n3cncn3)nc2)C1 1541050042 CRCRDPASNJRWRL-QGZVFWFLSA-N 466.550 0.793 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@@H](S(C)(=O)=O)C2)n1CCOc1ccc2c(c1)OCO2 1541660550 CXTJLPOWOOLVMP-OAHLLOKOSA-N 465.532 0.847 0 10 JCAE O=C(CNS(=O)(=O)c1c[nH]c2ncccc12)NCc1ccc(C(=O)N2CCOCC2)cc1 1544817126 CYWFMXXKUHJJTB-UHFFFAOYSA-N 457.512 0.630 0 10 JCAE C[C@H]1CSCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCOCC1 1545130726 ARGGMTMYONJUCL-IRXDYDNUSA-N 488.680 0.664 0 10 JCAE CCN(CC)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(C(N)=O)CCOCC2)CC1 1547468070 FVUXJHNZWQESFI-MRXNPFEDSA-N 485.655 0.481 0 10 JCAE CCOC(=O)N1CCN(c2nnc(Cc3ccccc3OC)n2CCS(=O)(=O)NC)CC1 1547797980 CKCRKRKENRODMS-UHFFFAOYSA-N 466.564 0.705 0 10 JCAE CN(C)S(=O)(=O)CCn1c(COc2ccccc2F)nnc1N1CCN2C(=O)CC[C@H]2C1 1552889356 CTTSETZLPQLPDY-HNNXBMFYSA-N 466.539 0.699 0 10 JCAE COC1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](NC(=O)NC3CC3)C2)CCCC1 1554710926 DBTVIOPIMACYQG-ZBFHGGJFSA-N 469.612 0.888 0 10 JCAE CO[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNS(=O)(=O)c2ccc(C)s2)C1 1555782807 ALQJOPGIIXUMFX-GJZGRUSLSA-N 489.645 0.754 0 10 JCAE CS(=O)(=O)[C@H]1CCN(c2nnc(-c3ccccc3Cl)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1555796421 DOAFALRODTZVQP-UGSOOPFHSA-N 474.992 0.771 0 10 JCAE CS(=O)(=O)NCCn1c(CC2CCCC2)nnc1N1CCN(c2ccc(C(N)=O)cc2)CC1 1555818786 FQTBZAKBOZIHDM-UHFFFAOYSA-N 475.619 0.986 0 10 JCAE CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)Cc1ccc(Br)cc1 1561062978 IBFWXUGDOAAIOG-CQSZACIVSA-N 453.380 0.904 0 10 JCAE Cc1cc2c(N3CCC[C@@H]3C(=O)NCCN3CCN(S(C)(=O)=O)CC3)ncnc2s1 1583407731 BISMPYBIAHJXCV-MRXNPFEDSA-N 452.606 0.662 0 10 JCAE CC(C)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](N2CCCS2(=O)=O)C1 1606973964 DOARALTUWCMLOF-JKSUJKDBSA-N 462.642 0.939 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)C2)n1Cc1ccc(OC2CCCC2)nc1 1611704610 FKNZLMCBEASPIZ-OAHLLOKOSA-N 477.591 0.931 0 10 JCAE Cc1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)CC(C)(C)CN2CCOCC2)n(C)n1 1612466771 AMEABPMULBDMAB-QGZVFWFLSA-N 482.655 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C[C@@H](CC(N)=O)N(C)c1nnc([C@H]2COc3ccccc3O2)n1CCN1CCCS1(=O)=O 1360491978 ADDRTVWDKKHQKO-WMLDXEAASA-N 464.548 0.526 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncccc3F)CC2)n1CC1(O)CCOCC1 1360707638 HVAGZSHJYMVDPH-OAHLLOKOSA-N 483.570 0.291 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC3CC3)CC2)n1CC1(C(N)=O)CCCC1 1360708719 BQGRFZODEWIFCB-HNNXBMFYSA-N 453.613 0.466 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](CO)[C@@H]3CCOC3)CC2)cc1 1447005895 GDTGERBRHQLHIY-MJGOQNOKSA-N 454.545 0.778 0 10 JCAE CCN1C[C@H](NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1=O 1450001842 FUAACXHCKKGZBF-CQSZACIVSA-N 450.517 0.506 0 10 JCAE CN1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2cccs2)CC1 1455639491 GRGAGLJBHBYNOV-QGZVFWFLSA-N 450.586 0.528 0 10 JCAE CNS(=O)(=O)[C@@H]1CCCN(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1 1459735388 IFABBDHCGVCVCE-GOSISDBHSA-N 458.606 0.813 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc(CC3CC3)n2CC2(C(N)=O)CCOCC2)CC1 1496322203 FVYUTXVCMCCXDG-QGZVFWFLSA-N 461.611 0.549 0 10 JCAE CCCNC(=O)Cn1c(COc2ccc(F)cc2)nnc1N1CCN(S(C)(=O)=O)CC1 1501217836 IEBQBIYXASOGMM-UHFFFAOYSA-N 454.528 0.604 0 10 JCAE CCN(C[C@H]1CCCO1)c1nnc(C(=O)Nc2ccccn2)n1CCN1CCCS1(=O)=O 1502111846 BDGKCRTUXNXGBM-MRXNPFEDSA-N 463.564 0.966 0 10 JCAE CCN(CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)OC(C)(C)C)CC1)S(C)(=O)=O 1502181858 ARQGYJGYOMKCMX-INIZCTEOSA-N 499.638 0.958 0 10 JCAE CCN(CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCCN(C(C)C)CC1)S(C)(=O)=O 1502181960 DJHCQZOFMPFUSF-KRWDZBQOSA-N 455.629 0.821 0 10 JCAE CCN(CCCn1c(CC(C)C)nnc1N1CCc2nn(C)c(=O)cc2C1)S(C)(=O)=O 1502182755 CFFWSFAEUCVAFC-UHFFFAOYSA-N 451.597 0.805 0 10 JCAE CCN1CCN([C@@H]2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CC(C)(C)OC)C2)CC1 1502333360 GPFAPWMGVXAMMX-DLBZAZTESA-N 457.645 0.530 0 10 JCAE CCN1CCN([C@H]2CCN(c3nnc([C@H]4CCC(=O)N4)n3CCC(=O)NC(C)(C)C)C2)CC1 1502334126 AFOLQLNLZMKHSC-ZWKOTPCHSA-N 460.627 0.750 0 10 JCAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc(-c2cccc(C)n2)n1CCS(=O)(=O)N(C)C 1503238920 HIXITEQHPWECJT-HNNXBMFYSA-N 458.610 0.799 0 10 JCAE CN(C)C(=O)CCCn1c(Cc2cn3ccccc3n2)nnc1N1CCC(NS(C)(=O)=O)CC1 1503362572 HGFPAVXVFRLEDD-UHFFFAOYSA-N 488.618 0.903 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)C(C)(C)C)CC1 1503766014 GJTMKSPXYHOORA-HNNXBMFYSA-N 475.637 0.356 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCCN2C(=O)OC(C)(C)C)nnc1N1C[C@H](OC)[C@H](OC)C1 1503835424 DCPHOAJPBUCWCI-HRCADAONSA-N 488.611 0.749 0 10 JCAE COc1ccc(CN2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CC(=O)N(C)C)CC2)cc1F 1504285146 BFZAVXROLQNDHI-OAHLLOKOSA-N 497.597 0.446 0 10 JCAE COCC(=O)NC1CCN(c2nnc(CN3CCCC3=O)n2C[C@H](C)CN2CCCC2)CC1 1504541018 ASAFMYQJPLNULH-GOSISDBHSA-N 461.611 0.864 0 10 JCAE COCC[C@](C)(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](CN2CCOCC2)C1 1504753751 CCLWDUCEBFHUSC-LQWHRVPQSA-N 471.624 0.126 0 10 JCAE COCC[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@](C)(O)C(C)C)C1 1504779198 ACZHAEHKWJFOEV-SQGPQFPESA-N 459.613 0.881 0 10 JCAE CC(=O)N1CCCN(c2nnc(C(=O)N3CCCC3)n2CCNS(=O)(=O)c2ccccc2)CC1 1508218408 COZWTNQOMSIITR-UHFFFAOYSA-N 489.602 0.551 0 10 JCAE CC(=O)N1CCN(CCn2c(Cc3cccnc3)nnc2N(C)CC(=O)NC(C)(C)C)CC1 1508277900 JDIXWNCKYKFUPQ-UHFFFAOYSA-N 456.595 0.779 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC2(O)CCOCC2)CCO1 1508372285 DWSJVQQZKRYFCP-SFHVURJKSA-N 493.586 0.231 0 10 JCAE Cc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)cc1 1510887863 CAIWLEOWCYVKAA-MSOLQXFVSA-N 483.616 0.591 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cnn(C)c2)CC2(CCOCC2)O1 1512384337 BSQFTBKAJDWISJ-HUUCEWRRSA-N 453.569 0.444 0 10 JCAE C[C@@H]1CN(CCCn2c([C@H]3CCOC3)nnc2N2CCCN(S(C)(=O)=O)CC2)CCCO1 1512520266 BBKYPUPGEXOFDZ-MOPGFXCFSA-N 470.640 0.755 0 10 JCAE CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ncnn1CC(F)F 1514470838 BMEUUWULEAKTKL-ZDUSSCGKSA-N 462.527 0.904 0 10 JCAE CCCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cc(C)no2)CC1 1515041945 HLWDRKFLLSVGIC-GOSISDBHSA-N 495.606 0.698 0 10 JCAE CCNC(=O)C1(Cn2c(C(=O)Nc3ccccn3)nnc2N(C)CC(=O)N2CCOCC2)CCC1 1515970563 AORURYFERYGHLR-UHFFFAOYSA-N 484.561 0.527 0 10 JCAE CCOC(=O)N[C@@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N(C)C)C1 1516058329 GCFZDBLUDJCEBT-ZIAGYGMSSA-N 459.573 0.082 0 10 JCAE CCO[C@]1(c2nnc(N3CCO[C@H](C(=O)NC)C3)n2CC2(O)CCN(C(C)C)CC2)CCOC1 1516222814 IFMOIPNZYCNQQQ-FDDCHVKYSA-N 480.610 0.117 0 10 JCAE CNC(=O)C(C)(C)Cn1c(-c2cccnc2)nnc1N1CCN(S(=O)(=O)CCOC(C)C)CC1 1517431750 ADLPAMHBZKLECS-UHFFFAOYSA-N 493.634 0.989 0 10 JCAE COc1ccc(Cn2c(-c3cnn(C)c3)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)cc1O 1518267351 FGBNDRBQUDHWTR-AWEZNQCLSA-N 461.548 0.911 0 10 JCAE CCOC(=O)[C@H](COC)N(C(=O)c1ccc2c(c1)S(=O)(=O)N(CCOC)C2=O)C1CC1 1538814985 GCQRSIKWGPZCMH-INIZCTEOSA-N 454.501 0.660 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCOCC3(CC3)C2)C1 1540954545 FIAMDKSXJSXLTP-RDJZCZTQSA-N 454.597 0.764 0 10 JCAE CC(C)[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)CCS1 1541398841 FECRJYUEEDZMIP-HOTGVXAUSA-N 457.622 0.617 0 10 JCAE CC(C)CN1C[C@H]2CN(c3nnc(Cc4ccccn4)n3CCS(C)(=O)=O)CCN2C1=O 1541551302 BPAXXYPYEVJVDJ-GOSISDBHSA-N 461.592 0.891 0 10 JCAE CC(C)CN1CCN(c2nnc(CN3CCCC3=O)n2CCNC(=O)c2ccco2)CC1=O 1541565788 DAAZGPWACAQSSQ-UHFFFAOYSA-N 457.535 0.728 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](CNC(=O)C(C)(C)C)C2)n1CC(=O)N(C)C 1541934593 BDPWDZBIMMBSSO-GJZGRUSLSA-N 471.628 0.355 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc(-c3cnn(C)c3)n2CCCS(C)(=O)=O)CC1 1547296331 GOVKAMGGBLZCTA-UHFFFAOYSA-N 473.625 0.412 0 10 JCAE CCOC(=O)N[C@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2cc(C)nn2C)C1 1547815057 ALONBDSHDQWVQH-HOTGVXAUSA-N 465.580 0.985 0 10 JCAE CCOC(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](C(=O)OC)C1 1547826157 COIYVZKVRIPKQD-HOTGVXAUSA-N 473.596 0.816 0 10 JCAE CCO[C@]1(c2nnc(N3CCN([C@H](C)C(=O)N4CCCC4)CC3)n2CCOC)CCOC1 1547912398 DEEGAZKDAWCRPZ-XMSQKQJNSA-N 450.584 0.710 0 10 JCAE CCOCc1nnc(N2CCC[C@@H](NC(=O)C(C)(C)C)C2)n1CCN1CCCS1(=O)=O 1548150525 BVJDPKFPUBVFJS-MRXNPFEDSA-N 456.613 0.981 0 10 JCAE CN(CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCN1CCOCC1)CC(F)(F)F 1554278412 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492.532 0.808 0 10 JCAE CCN(CCO)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(N(CC)CC)cc1 1865730938 VVWZDUORHNYFHJ-QGZVFWFLSA-N 471.558 0.466 0 10 JCAE CC(C)OCCNC(=O)[C@@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O 1867481453 PDYGQQSZWDTZRT-LJQANCHMSA-N 454.483 0.510 0 10 JCAE C[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)NCc1cccc(N2CCCC2=O)c1 1867646632 SIEFIODOUCDOFR-CQSZACIVSA-N 492.488 0.929 0 10 JCAE COC(=O)CNC(=O)CCNC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1868024189 CESYXONPKHHTFY-SFHVURJKSA-N 481.461 0.388 0 10 JCAE CCC[C@H](NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)N1CCN(C(C)=O)CC1 1868738420 KFGIUNWIBNYDOJ-SFHVURJKSA-N 483.587 0.843 0 10 JCAE Cc1nc(C2CCN(C(=O)[C@H](C)NC(=O)c3ccc4c(c3)C(=O)N(CC(=O)O)C4=O)CC2)nn1C 1869623512 AGSQABAKRSTVCC-LBPRGKRZSA-N 482.497 0.329 0 10 JCAE CC(C)N1C[C@@H](C(=O)Nc2nc(N3CCC(CO)CC3)nn2[C@@H]2CCS(=O)(=O)C2)CC1=O 1869982338 VYSMCQOQHVYHDZ-JKSUJKDBSA-N 468.580 0.042 0 10 JCAE COCCNC(=O)COc1cn(CCc2ccc(OC)c(OC)c2)c(CN2CC(O)C2)cc1=O 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CC(C)(C)OC(=O)NCC1(O)CN(C(=O)[C@@H]2CO[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3O2)C1 2253994667 GBBCPNJTWXUAAH-KKUMJFAQSA-N 457.524 0.488 0 10 JCAE O=C(N[C@H](CS(=O)(=O)NCCn1cc(Br)cn1)C(=O)O)OCc1ccccc1 2258177358 KFZLSOPETGDVAI-CQSZACIVSA-N 475.321 0.945 0 10 JCAE O=C(N[C@H](CS(=O)(=O)NCCS(=O)(=O)C(F)(F)F)C(=O)O)OCc1ccccc1 2270535269 KUSIWQJKYPUDDG-LLVKDONJSA-N 462.424 0.220 0 10 JCAE C[C@@H]1C[C@H](CNS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)CCS1(=O)=O 2286025437 GCVUKIIENOANSB-FVQBIDKESA-N 462.546 0.499 0 10 JCAE CCCS(=O)(=O)C[C@@H](C)NS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC 2286037082 URYZKAQQSAOVAI-ZBFHGGJFSA-N 464.562 0.587 0 10 JCAE O=C(Cn1nc(O)ccc1=O)N1CCO[C@]2(CC=CCc3ccccc3OCCNC2=O)C1 2297699960 TXCCMJHCISAVEE-HSZRJFAPSA-N 454.483 0.244 0 10 JCAE CC(C)(C)OC(=O)NCC[C@@H]1CN(C(=O)[C@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)CCO1 2332904397 SBUHQHXLBBRLGH-TWMKSMIVSA-N 473.567 0.860 0 10 JCAE CO[C@@H]1[C@H](OC)CN(C(=O)OC(C)(C)C)[C@H]1C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 2333213954 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NC(=O)CN1C(=O)/C(=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c2ccccc21 95959920 OUBIDVWMKZTVAN-ZDBRSUKYSA-N 461.459 0.413 0 10 JCAE COc1cc2oc(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)cc(=O)c2c(O)c1OC 238767534 RETJLKUBHXTIGH-UTMPCQRGSA-N 476.434 0.362 0 10 JCAE O=C(Nc1ccc(S(=O)(=O)C[C@@H]2CCCO2)cc1)C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1 517525567 UNBCNCKFXJUADK-HKUYNNGSSA-N 479.555 0.428 0 10 JCAE CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3COCC(=O)N3Cc3ccccc3)cc2)CC1 524035350 JDBNNZFQEXODSK-OAQYLSRUSA-N 472.567 0.989 0 10 JCAE Cn1ccnc1S(=O)(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1 585322308 GFDHGPBSZPKOBC-UHFFFAOYSA-N 478.955 0.956 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)C(=O)Nc2cccc(-c3nnco3)c2)CC1 590203551 GVGWMBAHLOOWPJ-UHFFFAOYSA-N 470.511 0.932 0 10 JCAE CC(C)[C@H]1NC(=O)CC[C@@H](C(=O)N2CCC(O)CC2)NC(=O)c2ccccc2OCCNC1=O 643566169 BNZKOEMDGZGHAH-GHTZIAJQSA-N 474.558 0.198 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)C(=O)Nc2ccc(-n3ccnc3)nc2)CC1 727952277 YFHQQRBIDBGYDH-UHFFFAOYSA-N 469.527 0.463 0 10 JCAE CN(C)C(=O)CN1CCC(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1 1136638478 BGSAYIHJVUNAQZ-SFHVURJKSA-N 452.577 0.426 0 10 JCAE NS(=O)(=O)[C@H]1CCCN(C(=O)CCNS(=O)(=O)c2cccc(Br)c2)C1 1137584803 FYNRVTVGABZHEY-ZDUSSCGKSA-N 454.368 0.397 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C/C=C/c2ccccc2)CC1 1286880400 OEUWPIBCBOTSPL-AQDCRGGLSA-N 474.587 0.993 0 10 JCAE COc1ccc(C(=O)N2CCN(C(=O)[C@H](CC(N)=O)NC(=O)c3ccccc3F)CC2)cc1 1290694136 BCEVBECPDYBFFK-IBGZPJMESA-N 456.474 0.793 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(C(N)=O)nc2)C[C@@H]1C 1291255368 HRMFPQVZAWAVNN-JKIFEVAISA-N 463.564 0.245 0 10 JCAE CCc1nnc(N2CCN(C(=O)Cn3cnnn3)CC2)n1C[C@H](c1ccc(F)cc1)N(C)C 1293085524 GHURIVZDPJCRRL-GOSISDBHSA-N 456.530 0.618 0 10 JCAE CC[C@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(S(C)(=O)=O)CCC2)CCO1 1293595003 AFVJUTHQPJWYBU-JKSUJKDBSA-N 491.636 0.194 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H](C)N2CCOCC2)CC1 1295353433 APKQKWQTITUHBO-OALUTQOASA-N 497.666 0.485 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC[C@@H]2c2cnn(C)c2)CC1 1296120086 DNHRLXXDRFDHFG-QWFCFKBJSA-N 493.682 0.989 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc([C@H](C)O)cc2)CC1 1296290343 DDQKNHMHBZGPSG-LPHOPBHVSA-N 455.563 0.589 0 10 JCAE CCO[C@]1(c2nnc(N(C)[C@H]3CCS(=O)(=O)C3)n2C[C@H](C)CN2CCN(CC)CC2)CCOC1 1296520064 AVKPOWABLDMQOF-ZRCGQRJVSA-N 498.694 0.827 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c([C@@H]2CCOC2)nnc1N1CC(=O)N[C@H]2CCCC[C@H]21 1297737883 CPJGKNSMNURXHE-IXDOHACOSA-N 454.597 0.701 0 10 JCAE CNC(=O)CCn1c(-c2cc(-c3ccccc3)on2)nnc1N1CCN(S(C)(=O)=O)CC1 1299242339 BWKVKFOBCPSTOG-UHFFFAOYSA-N 459.532 0.818 0 10 JCAE CNC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 1299251052 HSMDPFTZVFDGKI-MRXNPFEDSA-N 495.005 0.932 0 10 JCAE COCC(=O)N1CCN(c2nnc(Cc3ccccn3)n2CC(C)(C)N2CCOCC2)CC1 1300889515 AKINBSSDVTZZGA-UHFFFAOYSA-N 457.579 0.670 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@@H]3CCCCO3)n2CCCN2CCOCC2)CC1 1300907540 HUEJXKDUMGKTKI-IBGZPJMESA-N 450.584 0.973 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(-c3ccccn3)n2CCNC(=O)c2cc[nH]n2)CC1 1303458631 BIPBJUDPNASEBV-UHFFFAOYSA-N 466.550 0.140 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](c3ccccc3F)C2)n1Cc1cnnn1C 1303867291 HJQRELWJWAJVLJ-SUMWQHHRSA-N 464.527 0.782 0 10 JCAE CC[C@@H](C)c1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1C[C@@H](C)CN1CCOCC1 1305511697 BDOLFYASRSEUOS-LEWJYISDSA-N 477.654 0.741 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)N[C@H]2CCN(S(C)(=O)=O)C2)c(Br)c1 1309640045 AZUIZXVWDMIAMK-NSHDSACASA-N 455.352 0.938 0 10 JCAE CCCNC(=O)[C@@H]1CCCN(c2nnc(-c3cccc(C)n3)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1313460787 HDOFSTRJTMFTCI-VGOFRKELSA-N 476.603 0.941 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCS(=O)(=O)C2)CC1 1315021968 DKPKQXDURRHUDI-IRXDYDNUSA-N 487.648 0.358 0 10 JCAE CS(=O)(=O)[C@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccs2)C1 1316338759 IDFKRLQGLFHNMV-JKSUJKDBSA-N 489.645 0.734 0 10 JCAE CC(=O)NCC1CCN(c2nnc(Cc3ccccn3)n2CCNC(=O)c2cc[nH]n2)CC1 1359442719 CHCCDFVIJWVUMC-UHFFFAOYSA-N 451.535 0.770 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CC[C@@H](Cc2cnn(C)c2)C1 1360313034 GHUJOTZIPBWUBO-INIZCTEOSA-N 459.580 0.865 0 10 JCAE CC(=O)NCC(=O)N1CCCN(C(=O)CNS(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 1454602971 GDOQGKWNFWZDCB-UHFFFAOYSA-N 452.577 0.396 0 10 JCAE O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCCN2CCNC2=O)cc1 1455864695 DTYAKNPXXUPVCY-INIZCTEOSA-N 458.544 0.864 0 10 JCAE CCOCc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)n1 1472645577 CVFVXAYAPZWJHW-UHFFFAOYSA-N 455.562 0.480 0 10 JCAE COC(=O)C[C@@H]1CN(CC(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)CCO1 1473197363 GWPCRLVXMOQOGW-GOSISDBHSA-N 453.561 0.741 0 10 JCAE O=C(Cn1cc(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cn1)NC1CC1 1476194299 IDLYRGIAHPBCHY-UHFFFAOYSA-N 450.496 0.839 0 10 JCAE Cc1noc([C@H](C)N2CCN(c3nnc(C(=O)NC(C)C)n3CC(=O)NCC(F)(F)F)CC2)n1 1492976394 CXCMTYRGQIQREF-LBPRGKRZSA-N 487.487 0.669 0 10 JCAE CCCNC(=O)CCn1c(-c2nn(CC)c(=O)c3ccccc23)nnc1N1CCNC(=O)CC1 1501164341 AXIYODKYBICLJW-UHFFFAOYSA-N 466.546 0.918 0 10 JCAE CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNC(=O)OC(C)(C)C)C[C@H]1C 1502318783 GGLSSGZKXLUPLZ-CABCVRRESA-N 459.617 0.943 0 10 JCAE CCO[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cnn(C)c2)C1 1502975073 HOQQSSBKKBBODU-SJORKVTESA-N 453.569 0.398 0 10 JCAE COc1cc(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CCN(CC(=O)N(C)C)CC2)ccc1C 1504083427 AACGVIGAPVEIKZ-IBGZPJMESA-N 469.590 0.999 0 10 JCAE COC[C@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCN2CCC(O)CC2)C1 1504672578 GBVAJFTZKDFESV-IRXDYDNUSA-N 458.629 0.598 0 10 JCAE CSC1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@@H](S(C)(=O)=O)C2)CCOCC1 1505186213 AJGGKRWIHOMZSU-UONOGXRCSA-N 481.666 0.424 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc3c(n2)CCCC3)CCO1 1508371715 BNRIBDFFBVEKLQ-KXBFYZLASA-N 491.618 0.552 0 10 JCAE CC(C)(C)Cc1nnc(N2CCC[C@H](C(=O)NC3CC3)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1508574401 ASQOEQHLOILNFZ-BTYIYWSLSA-N 453.609 0.911 0 10 JCAE CC(C)NC(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC[C@@H](CN2CCOCC2)C1 1509723207 BJVMHSHBSDRMKU-IBGZPJMESA-N 461.611 0.864 0 10 JCAE C[C@H](CC(N)=O)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1CCN(CCN(C)C)CC1 1509972834 FZQYWINSGZGRRN-SJLPKXTDSA-N 469.656 0.154 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O)n1Cc1ccc2c(c1)OCO2 1510147442 CBHOQIHSHXHMKB-MELADBBJSA-N 487.604 0.923 0 10 JCAE CCc1nnc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1C[C@H]1CCCO[C@@H]1C(C)C 1513934232 CWOBCHODKLBXCC-OXQOHEQNSA-N 460.583 0.758 0 10 JCAE CCCN(CCC)S(=O)(=O)N1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2COCCO2)CC1 1514763251 BTMOEWLFHFLMJU-QZTJIDSGSA-N 499.638 0.133 0 10 JCAE CCOC(C)(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](C)(C(=O)NC)C1 1516087562 DUOZCLYYJICUNN-QRWLVFNGSA-N 472.612 0.389 0 10 JCAE CCO[C@]1(c2nnc(N(C)CC(=O)N3CCOCC3)n2C[C@@H](C)N2CCN(CC)CC2)CCOC1 1516123105 IAGOCCAKXUXREY-HYBUGGRVSA-N 493.653 0.251 0 10 JCAE CCO[C@@]1(c2nnc(N3CCNC(=O)[C@H]3CC)n2CC2(N(C)C)CCOCC2)CCOC1 1516217499 ACWMBWCDVZVQGJ-VGSWGCGISA-N 450.584 0.756 0 10 JCAE CN(C)C(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](N2CCCC2=O)C1 1516963353 CFYNKMCRDYRQOC-HZPDHXFCSA-N 452.581 0.250 0 10 JCAE Cn1cc(N2CCN(c3nnc(CN4CCCC4=O)n3CCC(=O)NC(C)(C)C)CC2)cn1 1517380997 DZFZRIILNOCZFI-UHFFFAOYSA-N 457.583 0.765 0 10 JCAE COc1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CC[C@@](C)(C(N)=O)C2)c1OC 1518401362 CIXWUOPTCXWWBA-YCRPNKLZSA-N 463.560 0.947 0 10 JCAE COCc1ncc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)s1 1529317431 GLIAVASUTRTXJM-UHFFFAOYSA-N 452.514 0.767 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N3CC[C@@]4(CNC(=O)C4)C3)ccc2F)CC1 1530884971 SHEDSLXIRSGTTP-HXUWFJFHSA-N 452.508 0.031 0 10 JCAE Cc1c(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)nnn1CC1CCCC1 1540760416 GBZCAGCRZJSJEV-HOTGVXAUSA-N 454.597 0.889 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(C)C)n3Cc3ccc(C(N)=O)nc3)C[C@@H]2C)CC1 1541000530 BXRDFZRCBZKURN-JXFKEZNVSA-N 454.579 0.933 0 10 JCAE 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456.595 0.661 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(-c3ccc4c(c3)OCO4)n2CC(=O)N(C)CC)C1 1547779201 DWIVMYJHOGSJRS-OAHLLOKOSA-N 464.548 0.670 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(OCC(N)=O)CC3)n2C[C@]2(N(C)C)CCSC2)CCOC1 1547896063 HYPNIUKUDZIMAX-FGZHOGPDSA-N 482.651 0.838 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(=O)COC)CC3)n2C[C@H](C2CC2)N(C)C)CCOC1 1547911764 IDYKEUPCLHCXGK-GCJKJVERSA-N 450.584 0.565 0 10 JCAE CCOc1ccccc1OCc1nnc(N(C)[C@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCN(C)C1 1547996020 GANUMXFNXCUARL-JTSKRJEESA-N 479.603 0.946 0 10 JCAE CCOCc1nnc(N2CCC[C@@H](N3CCCS3(=O)=O)C2)n1C[C@@H]1CCS(=O)(=O)C1 1548150533 BWELSFCWWYYQQK-JKSUJKDBSA-N 461.610 0.254 0 10 JCAE CN(C1CCN(c2nnc(CN3CCCC3=O)n2C[C@@](C)(O)C2CC2)CC1)S(C)(=O)=O 1554124884 FLZLAININUPKOG-HXUWFJFHSA-N 454.597 0.422 0 10 JCAE CN(Cc1ncc(Cl)n1C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCS(C)(=O)=O 1554199349 AVXLTQLBUCIHNU-LLVKDONJSA-N 450.974 0.248 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2cccc(F)c2)C1 1554426902 BIGDSJREKSRRQK-MJGOQNOKSA-N 494.593 0.955 0 10 JCAE COC(=O)N1CCN(c2nnc(-c3cccc(OC)c3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1554555697 DHGJCGAHBSWTQZ-HXUWFJFHSA-N 465.532 0.392 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC[C@@H](C(N)=O)C3)n2Cc2ccccc2F)C1 1555812379 DNSDLYOGNFKTGN-NVXWUHKLSA-N 466.539 0.500 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2C[C@@H](C)[C@H](CS(N)(=O)=O)C2)cc1 1558607138 OAWNIMHDLQTTIH-PBHICJAKSA-N 459.590 0.673 0 10 JCAE O=C(CCC(=O)N1CCN(c2ccccn2)CC1)N[C@@H]1CCCN(CCN2CCOCC2)C1 1588861165 CNWINWDANVEQIE-OAQYLSRUSA-N 458.607 0.423 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNS(=O)(=O)c2ccc(C)s2)C1 1596437554 ABRWKDBVHIAWPC-HOTGVXAUSA-N 495.631 0.683 0 10 JCAE Cc1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)nn1-c1nc[nH]n1 1597165249 BUKMKFUGYSCWMP-UHFFFAOYSA-N 454.875 0.633 0 10 JCAE Cc1cc(C(=O)N2CCc3c(cccc3NS(C)(=O)=O)C2)nc2c1c(=O)n(C)c(=O)n2C 1597251918 AWKQOGXQDYVUDD-UHFFFAOYSA-N 457.512 0.511 0 10 JCAE CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2 1610065502 GXHWUPBAOZCVSO-WNRNVDISSA-N 456.586 0.842 0 10 JCAE Cc1cccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)n2CCCN2CCC(O)CC2)n1 1612210793 FOIYWAYLEXXSDQ-UHFFFAOYSA-N 463.608 0.577 0 10 JCAE Cc1nnc(N2CCN(C[C@H](O)COc3ccccc3)CC2)n1C[C@@H]1CCCS(=O)(=O)C1 1612603527 BUXQAEOZYKBSCS-PMACEKPBSA-N 463.604 0.973 0 10 JCAE CCN1CCN(C(=O)[C@H]2CC(=O)N[C@H](C(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)CC1 1615134113 OFCXQOKJEQPMKN-DENIHFKCSA-N 487.601 0.331 0 10 JCAE COc1cc2ccc1OCCn1cc(nn1)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC2=O 1615696741 QVSGGRZTPHCQMF-YOEHRIQHSA-N 458.519 0.645 0 10 JCAE CCN1C[C@H](C)N(c2nnc(-c3cnn(C)c3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)C[C@H]1C 1615763564 HHPGQRCLZPBFFD-SJORKVTESA-N 479.589 0.861 0 10 JCAE Cc1nn(C)c(C)c1CCC(=O)N1C[C@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@@H]2C1 1616091867 PWRWDIRTBOQDOP-TZIWHRDSSA-N 494.556 0.575 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(CC3CCCC3)n2CCNC(=O)c2cc[nH]n2)CC1 1617624700 FYWHPKUHJLWSHT-UHFFFAOYSA-N 457.583 0.374 0 10 JCAE COCc1ccc(Cn2c(C(=O)N3CCCC3)nnc2N(C)CCNS(C)(=O)=O)cc1 1619657687 BNMWSKOHWFOMPY-UHFFFAOYSA-N 450.565 0.694 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCCCO3)n2C[C@@H]2CC(=O)N(CCOC)C2)CC1 1619944410 FBULFLCPTHVMKW-MOPGFXCFSA-N 450.584 0.783 0 10 JCAE COc1cc(C(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)cc(NS(C)(=O)=O)c1OC 1629097163 BWWDUNKVFVXZEQ-CYBMUJFWSA-N 454.549 0.500 0 10 JCAE CN(C)[C@@H]1CC[C@H]2[C@@H](C1)OCCN2C(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1 1631020671 FIEVMSCTXNOGTN-OMZCVMJRSA-N 455.552 0.660 0 10 JCAE O=C(CCN1CCN(C(=O)[C@H]2CCCO2)CC1)N1CCN(Cc2nccn2C(F)F)CC1 1631283142 DJVLPYAXWUEPCR-QGZVFWFLSA-N 454.522 0.636 0 10 JCAE CCNS(=O)(=O)c1ccc(CC(=O)N2CCN(CC(=O)Nc3nncs3)CC2)cc1 1633684628 BNEWKIYFJNKQEG-UHFFFAOYSA-N 452.562 0.162 0 10 JCAE CC(C)(C)OC(=O)NCc1cn([C@@H]2CCCN(C(=O)NCCN3CCNC(=O)C3)C2)nn1 1634159639 ACCYXPHHTHJYMV-MRXNPFEDSA-N 450.544 0.081 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N[C@@H](C)c3nn(C)cc3O)ccc2F)CC1 1640030822 MJWPOHIELQEWHD-LBPRGKRZSA-N 453.496 0.609 0 10 JCAE CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccncc3)C[C@@H]2C)s1 1644944590 DCPPPAIQXPBPHG-AWEZNQCLSA-N 451.574 0.795 0 10 JCAE O=S(=O)(NCc1cc2n(n1)CCCO2)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1 1662835998 DZGFITNYJNCECA-UHFFFAOYSA-N 454.452 0.985 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)CC)cc2OC)C1 1663078821 DWSJFMWCKYGIEL-CYBMUJFWSA-N 455.580 0.159 0 10 JCAE O=C1CCc2ccc(NC(=O)N3CCN(S(=O)(=O)[C@@H]4CCS(=O)(=O)C4)CC3)cc2N1 1668608488 GRJGDIAZTLZDRO-OAHLLOKOSA-N 456.546 0.238 0 10 JCAE CS(=O)(=O)N1CC[C@@H](NC(=O)N2CCC(N(CC(F)(F)F)S(C)(=O)=O)CC2)C1 1683743763 CVNHBCBAXJOLQA-LLVKDONJSA-N 450.505 0.018 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC(C)(C)O)CC1 1692426736 BVVGKVSGEAXWNX-KRWDZBQOSA-N 458.629 0.550 0 10 JCAE CC(F)(F)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1692748734 CRAMDSRNBJNKHS-ZIAGYGMSSA-N 485.579 0.670 0 10 JCAE C[C@@H](N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)N2CCOCC2)CC1)C(F)(F)F 1692754035 AGFKZAROQOZPIO-KGLIPLIRSA-N 459.473 0.161 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cccc(O)c3)CC2)n1CC1([S@](C)=O)CC1 1692794925 GWRJDLXMLRFONW-QLCIJSRNSA-N 482.632 0.832 0 10 JCAE Cc1nccnc1N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(N(C)C)CCC2)CC1 1693391768 HIUWIFPHVHMEOQ-KRWDZBQOSA-N 477.639 0.798 0 10 JCAE CCc1nn(C)c(OC)c1Cn1c(Cc2ccccn2)nnc1N1CCO[C@H](C(=O)NC)C1 1694610389 DGNIDSHMOFVXNM-SFHVURJKSA-N 454.535 0.568 0 10 JCAE CCCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1695442159 HIKZVWPYVNRNQT-MRXNPFEDSA-N 452.585 0.184 0 10 JCAE CCN(C)C(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CCN(C)Cc2ccccc2)CC1 1695503181 HYGWGMHREQILCG-NRFANRHFSA-N 482.633 0.962 0 10 JCAE CCN1CCN([C@H]2CCN(c3nnc(Cc4ccccn4)n3CCCS(C)(=O)=O)C2)CC1 1695889216 AJXMQCOFIGQARU-FQEVSTJZSA-N 461.636 0.915 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc(CC3CC3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1696486645 GWVSJTQQEHRVHN-UHFFFAOYSA-N 489.664 0.421 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cc(F)cc(OC)c1 1696985079 IDFOUCBMSDWQRO-SFHVURJKSA-N 498.581 0.769 0 10 JCAE CO[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](C(C)C)N2CCOCC2)C[C@H]1OC 1698287390 AGXSGAGMEYJXAY-XLAORIBOSA-N 474.628 0.095 0 10 JCAE CS(=O)(=O)N1CCN(c2nnc([C@@H]3CCCCO3)n2Cc2cccc(OCC(N)=O)c2)CC1 1698311517 BOSUUVQEWCMUCM-SFHVURJKSA-N 478.575 0.514 0 10 JCAE NC(=O)[C@H]1CCCN(c2nnc(CNC(=O)c3cccs3)n2CCC(=O)N2CCOCC2)C1 1698496402 AZVFWHXPBZWSTK-HNNXBMFYSA-N 475.575 0.220 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2CC2)C1 1706037468 BANVHNLWEQGYFK-ROUUACIJSA-N 454.597 0.764 0 10 JCAE CC(C)(O)Cn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1706202761 HNDFNHLEIXIWDV-QGZVFWFLSA-N 492.650 0.989 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc(C(C)(C)C)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1709998325 DZRWOLLSOLBNHX-GOSISDBHSA-N 483.683 0.990 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C(=O)N4CCCCC4)CC3)n2CCNS(C)(=O)=O)CCOC1 1710475416 DFSAGWKLHFLPFW-OAQYLSRUSA-N 499.638 0.207 0 10 JCAE CCOc1ccccc1OCc1nnc(N2C[C@H](OC)[C@H](OC)C2)n1CC(=O)N1CCOCC1 1710570509 HSCPBBIUSXRYDH-BGYRXZFFSA-N 475.546 0.965 0 10 JCAE CN(CC1CC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCN1CCCO 1711133726 GZJPPVUXDPIDLG-QZTJIDSGSA-N 456.613 0.304 0 10 JCAE CNC(=O)c1cccc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCS(=O)CC2)c1 1711328991 DJJVDLYXQMMPJU-AWEZNQCLSA-N 468.605 0.059 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCCC2(C)C)CC1 1711407472 CPDABYDIDOMNLZ-KUHUBIRLSA-N 457.601 0.291 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1C[C@@]1(O)CCc2ccccc21 1723613242 AZACXCVESBTJAC-AOMKIAJQSA-N 476.603 0.720 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCc2ccc(Cl)cc2)n1Cc1nnn(C)n1 1723922724 GBJOOZDYIZZLCD-LBPRGKRZSA-N 453.960 0.792 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](CN(C)S(C)(=O)=O)C2)n1CCC1CC1 1723941368 GIEJJSQHWBQYPZ-HOCLYGCPSA-N 462.642 0.796 0 10 JCAE CC[C@H](C)NC(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1727099015 GCCZDSYZTWERMV-ROUUACIJSA-N 463.583 0.661 0 10 JCAE 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C[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(S(C)(=O)=O)CCCC2)C1 1726612964 CPXFVNZMSITMME-HOTGVXAUSA-N 475.637 0.815 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)N(C)C)C[C@@H](C)S1 1726697535 FITVLJDVHINBTF-KFWWJZLASA-N 460.626 0.420 0 10 JCAE CCOC(=O)N[C@H]1CCCN(c2nnc(C(=O)NC(CC)CC)n2C[C@@]2(O)CCN(C)C2)C1 1728712301 FZWASFWXEGAIBD-HTAPYJJXSA-N 465.599 0.978 0 10 JCAE CCOC[C@@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CCS(=O)(=O)CC2)C1 1729099360 GLBFKXCOWWGEAX-SJORKVTESA-N 490.648 0.373 0 10 JCAE Cn1cc(-c2nnc(N3CCN([C@H](C(N)=O)c4ccccc4)CC3)n2CC(=O)NCC(F)F)cn1 1729570598 HIUXTWVAVTURCJ-IBGZPJMESA-N 487.515 0.409 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCSC(C)C 1729628125 GNCIDJZPQCROIZ-GJZGRUSLSA-N 462.642 0.571 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCC(C)CC2)C1 1729661624 CFHUOUIHWPGEOK-RTBURBONSA-N 497.666 0.305 0 10 JCAE COCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C[C@@H](O)c2ccccc2)CC1 1730765212 GJWXFRKBHPHMFA-FUHWJXTLSA-N 452.581 0.390 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[C@@H]2CCOC2)CC1 1741013797 YIMZVOYCIMYAMA-MJGOQNOKSA-N 484.623 0.485 0 10 JCAE CC(=O)N1CCN(CCn2c(C(=O)NC(C)C)nnc2N2CCC[C@H](NC(=O)C(C)C)C2)CC1 1741059609 SQJTZCGEKOTDRX-IBGZPJMESA-N 476.626 0.321 0 10 JCAE CC(C)Cc1nnc(N2CCC3(CC2)CNC(=O)C3)n1CCS(=O)(=O)N1CCSCC1 1741458163 DNXPOPPUDSTOSU-UHFFFAOYSA-N 470.665 0.962 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)C2)n1C[C@H](c1cccs1)N1CCOCC1 1741937865 FXDYYXLZDJRKHY-JKSUJKDBSA-N 497.647 0.302 0 10 JCAE C[C@](O)(Cn1c(CNC(=O)c2cccs2)nnc1N1CCC(OCC(N)=O)CC1)C1CC1 1741954336 FSKDUDUQEOTLMC-NRFANRHFSA-N 462.576 0.901 0 10 JCAE CC1(CCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(CC(N)=O)CC2)CC1 1742009063 BRZSYQSVCNIEHC-MRXNPFEDSA-N 454.597 0.893 0 10 JCAE Cc1cccc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(c3cnn(C)c3)C(=O)C2)n1 1742340620 BPXRNUMQFRUCRZ-INIZCTEOSA-N 487.590 0.421 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC[C@@H](S(C)(=O)=O)C3)n2CC2(CS(C)(=O)=O)CC2)n1 1742705087 GTJXJZIOKCENFK-QGZVFWFLSA-N 484.648 0.978 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCS(=O)(=O)c1ccccc1 1742908541 HBZFXTOQBHZFDB-SJORKVTESA-N 495.627 0.711 0 10 JCAE CCC[C@H](C)C(=O)NCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC[C@H]1C 1745206373 GXNYJDREEZQCEJ-BBWFWOEESA-N 472.612 0.389 0 10 JCAE CCO[C@@]1(c2nnc(N3CCO[C@@H](Cc4ccccc4)C3)n2CCNS(C)(=O)=O)CCOC1 1746736460 FDDXDZYATBFKMD-UGKGYDQZSA-N 479.603 0.927 0 10 JCAE CN(c1nnc([C@@H]2CCCCO2)n1CC1(S(C)(=O)=O)CC1)C1CCN(S(C)(=O)=O)CC1 1747634731 BJABUHSCZOCJRV-INIZCTEOSA-N 475.637 0.957 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@H]3CCCCO3)n2CCS(=O)(=O)c2ccccc2)CCO1 1748214153 BPTHTGBYILGNFJ-QZTJIDSGSA-N 463.560 0.945 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cc(F)ccc1F 1748244660 COPAKEFEGOFVDB-QGZVFWFLSA-N 486.545 0.900 0 10 JCAE COCCN1CCN(c2nnc(C3CCN(c4ncccn4)CC3)n2CCC(=O)N(C)C)CC1=O 1749890725 FKIFVDAOWJHDJB-UHFFFAOYSA-N 485.593 0.225 0 10 JCAE CC(C)c1nnc(N2CCC(C(=O)N3CCOCC3)CC2)n1CC1(O)CCS(=O)(=O)CC1 1750621317 DYZATRZYEQHMOR-UHFFFAOYSA-N 469.608 0.416 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCO[C@@H]([C@@H]3CCCO3)C2)n1CCCN1CCC(O)CC1 1750971781 DDVKTDGUVQOUHP-RBUKOAKNSA-N 450.584 0.647 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](N3CCCC3=O)C2)n1CCN1CCCC1 1751217798 DNZABETVHVRIHS-SJORKVTESA-N 453.613 0.575 0 10 JCAE CC(C)N1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)N2CCOCC2)CC1 1751224091 FVGGTBNMVDUUJZ-KRWDZBQOSA-N 471.628 0.058 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1CCn1cncn1 1751227504 AYDHAZKPUVXHBJ-OAHLLOKOSA-N 491.553 0.282 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCOC(C)(C)C)CC1 1760599332 GBRZNIPWDKCXRC-KRWDZBQOSA-N 472.612 0.485 0 10 JCAE CC(C)C(=O)NCCn1c(-c2cccnc2)nnc1N1CCN(S(=O)(=O)Cc2ccon2)CC1 1760854235 HAKLWAZBFKDMDX-UHFFFAOYSA-N 488.574 0.752 0 10 JCAE CC(C)NC(=O)Cn1c(C2CCN(c3ncccn3)CC2)nnc1N1CC(=O)N(C)C[C@@H]1C 1761267426 DWCRZADXEQQBAD-INIZCTEOSA-N 455.567 0.644 0 10 JCAE CC[C@H](C)c1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1CC1(C(N)=O)CCOCC1 1761857117 BEKWSBJVKGIVGD-SFHVURJKSA-N 461.611 0.818 0 10 JCAE Cc1cccc(NC(=O)CN2CCN(c3nnc(C(=O)NC(C)C)n3Cc3nncn3C)CC2)c1C 1761995904 GGLYQMVBIOSALV-UHFFFAOYSA-N 494.604 0.971 0 10 JCAE Cc1nc(C)c(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)s1 1762251718 AADQEMBCVSZQKM-FZMZJTMJSA-N 453.594 0.821 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc(C(=O)NC(C)C)n1Cc1ccc(OCCO)c(OC)c1 1763194691 FNYUVCBUUOBIGA-MRXNPFEDSA-N 460.535 0.559 0 10 JCAE CC[C@H](C)c1nnc(N2CCN3C(=O)OC[C@H]3C2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1763790046 HHZZACPPNVKQLY-WMLDXEAASA-N 455.519 0.696 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3ccccc3OC)n2CC(=O)NCC(F)F)C1 1767251761 CRVVILCRBRNADU-ZDUSSCGKSA-N 472.518 0.853 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC[C@H](C(N)=O)C3)n2C[C@@H](C(C)C)N2CCOCC2)CCOC1 1767467346 ACJYNDPLWUXCDG-YDHSSHFGSA-N 464.611 0.989 0 10 JCAE CNC(=O)CCN(C)c1nnc(-c2csc(N3CCOCC3)n2)n1Cc1ccc(C(N)=O)cc1 1767777034 IBEBQOBQRSPIHO-UHFFFAOYSA-N 484.586 0.958 0 10 JCAE CNC(=O)CCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCC(S(C)(=O)=O)CC1 1767789947 FNINWRUXZRILCO-UHFFFAOYSA-N 469.589 0.498 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N(C)CCOc1ccc(Cl)cc1 1767850409 DVJVZJGGHYSZQB-HNNXBMFYSA-N 456.956 0.947 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(Cc3ccccc3F)n2C[C@H]2CCS(=O)(=O)C2)CC1 1768465315 FPIWJVNJIZIGFF-QGZVFWFLSA-N 478.594 0.653 0 10 JCAE COc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)C[C@H]2CCOC2)cc1O 1768671121 DWHLKUGYHXAGJH-APWZRJJASA-N 481.575 0.846 0 10 JCAE COc1ccc(OCc2nnc(N3CCN(S(C)(=O)=O)CC3)n2C[C@H]2CCS(=O)(=O)C2)cc1 1770288038 HCKGHGYAAZRZPV-MRXNPFEDSA-N 499.615 0.382 0 10 JCAE COc1ccc(OCc2nnc(N3CCN4C(=O)NC[C@@H]4C3)n2CCCS(C)(=O)=O)cc1 1770288077 ICTFXOILTBVLPL-OAHLLOKOSA-N 464.548 0.514 0 10 JCAE CN1CCN(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)NC3CCCCC3)cc2)CC1 1858642709 YDCPEBGMNTWISN-UHFFFAOYSA-N 452.581 0.969 0 10 JCAE C[C@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)c1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 1859045245 MNGVOOMSZGLTTF-INIZCTEOSA-N 468.535 0.979 0 10 JCAE Cc1ccc(S(C)(=O)=O)c(C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCCCCN2CCCC2)c1 1861002224 PARIJIXUBISTRR-HKUYNNGSSA-N 451.589 0.966 0 10 JCAE CC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)C(=O)NCCO)cc1 1861599117 JICWKXSOKBXOHB-IRLDBZIGSA-N 467.522 0.796 0 10 JCAE C[C@H](O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 1861775089 UASISJBLAIRQRZ-IYOUNJFTSA-N 473.979 0.587 0 10 JCAE CC[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2C(=O)OC)C1)C(=O)N(CCOC)CCOC 1862182371 XYXNBTOGPOWUNQ-AEFFLSMTSA-N 463.531 0.842 0 10 JCAE COc1cc([C@@H]2C(C(=O)NCc3ccccn3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1O 1865716949 LZDMYYKMCWAJPR-MRXNPFEDSA-N 495.492 0.213 0 10 JCAE CN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(C(C)(C)C)cc2)CC1 1865736050 HSQYRKHUDDWSME-QGZVFWFLSA-N 467.570 0.850 0 10 JCAE COc1ccc(CCNC(=O)COc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1OC 1865751274 NOJSDNJBANNLNR-MRXNPFEDSA-N 495.488 0.843 0 10 JCAE CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 1866354058 NAVBMLOOJIFVLU-LRSLUSHPSA-N 474.554 0.744 0 10 JCAE Cc1ccccc1-c1ccc2[nH]cc(C(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c(=O)c2c1 1866475553 BTUGRSWOXYJGPI-BAMDZGJYSA-N 456.495 0.011 0 10 JCAE C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)NCC(=O)NC[C@](C)(O)c3ccccc3)cc2C1=O 1867485059 SKDNFMNZTMVBDG-NPMABZOXSA-N 453.451 0.509 0 10 JCAE CC[C@H](NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)N1CCN(C(C)=O)CC1 1868743271 GVJNNZLJXWJKII-IBGZPJMESA-N 466.560 0.394 0 10 JCAE Cc1ccc(C(=O)N=c2nc(N3CCN(CCO)CC3)[nH]n2[C@@H]2CCS(=O)(=O)C2)cc1C 1870015655 KZUXVJMPWJCASA-GOSISDBHSA-N 462.576 0.043 0 10 JCAE Cc1cc(C)n2[nH]c(=NC(=O)COc3cn(CCO)c(CSc4ncccn4)cc3=O)nc2n1 1870258803 IETUPKRNEYSJNO-UHFFFAOYSA-N 482.526 0.417 0 10 JCAE CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CN1CCC(O)CC1 1870429979 XPDAZHGENVTDAP-UHFFFAOYSA-N 455.519 0.319 0 10 JCAE COCCOC(=O)COc1cn(CCCN2CCOCC2)c(CN2C[C@H](C)O[C@@H](C)C2)cc1=O 1870476892 LEAVHAASOYKBSB-PMACEKPBSA-N 481.590 0.748 0 10 JCAE COCCNC(=O)COc1cn(Cc2cccnc2)c(CN(CCOC)CCOC)cc1=O 1870521486 MIRJALFJPXUPJT-UHFFFAOYSA-N 462.547 0.528 0 10 JCAE CCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870547236 CIUDWPLBFRNXJL-FQEVSTJZSA-N 470.574 0.997 0 10 JCAE CN(C)CCCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CN1CCC(C(N)=O)CC1 1870550357 RAIIVEFUVBSFNO-OAQYLSRUSA-N 491.633 0.514 0 10 JCAE C[C@@H](O)Cn1cc(OCC(=O)Nc2ccccc2Cl)c(=O)cc1CN(CCO)CCO 1870715833 GYMMRNLFBXWWHS-OAHLLOKOSA-N 453.923 0.687 0 10 JCAE CCN1CCN(c2nc(=NCCN3CCOCC3)nc(Nc3ccc(NC(C)=O)cc3)[nH]2)CC1 1871477948 RKGGGGQGJGWEAF-UHFFFAOYSA-N 469.594 0.882 0 10 JCAE CN1CCN(c2nc(=NCc3cccnc3)[nH]c(=Nc3ccc4c(c3)C(=O)N(C)C4=O)[nH]2)CC1 1871632536 OYOPHVWQESUGHC-UHFFFAOYSA-N 459.514 0.444 0 10 JCAE COc1cccc(NC(=O)COc2nonc2CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 1872645632 LAGZXYWPZMZHDJ-UHFFFAOYSA-N 489.510 0.645 0 10 JCAE CC(=O)Nc1ccc(NC(=O)Cc2nonc2OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cc1 1872666678 MTCQAFJTRISVSE-UHFFFAOYSA-N 479.457 0.703 0 10 JCAE COc1ccccc1CNC(=O)COc1nonc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 1872703053 QRLBZERHUDOACU-UHFFFAOYSA-N 489.510 0.393 0 10 JCAE CCCN1C[C@H](C(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)CC1=O 1872897599 YBDWDNIRPFXJKC-GOSISDBHSA-N 464.588 0.490 0 10 JCAE CN(C)CCCN1C[C@@H](C(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)CC1=O 1872933220 USIOSLYDVDHXLP-KRWDZBQOSA-N 479.603 0.311 0 10 JCAE O=C1C[C@H](C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CN1CCCN1CCOCC1 1873008593 VJXOPONVQKBSOB-UGKGYDQZSA-N 486.569 0.068 0 10 JCAE COc1ccc(CCN2C(=O)N[C@H](CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1874005349 CEBFYMHVDXAKEM-HXUWFJFHSA-N 488.566 0.945 0 10 JCAE Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)Nc1ccc(S(=O)(=O)Nc3ccccn3)cc1)C(=O)N2 1874185584 HYVIYARBLXBCJW-AWEZNQCLSA-N 484.494 0.344 0 10 JCAE Cc1cnc2n(c1=O)C[C@@H](C(=O)N1CCN(c3cnnc(N4CCOCC4)c3)CC1)CS2 1890768621 LDXVQNXHURDBKL-MRXNPFEDSA-N 457.560 0.249 0 10 JCAE COCCCn1c(C(=O)N2CC[C@H](Oc3nc(C)cc(C)n3)C2)cc2c(=O)n(C)c(=O)n(C)c21 1891519310 RVEAEYVHINAWSH-INIZCTEOSA-N 470.530 0.776 0 10 JCAE CC(C)(C)OC(=O)N1CC(CO)(NS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)C1 1985779457 JQNWERKXOAMRFY-HXUWFJFHSA-N 485.534 0.912 0 10 JCAE COC[C@@](C)(N)C(=O)Nc1c(I)ncnc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c1cc(Br)sc1Br 2177949713 UGXWTGQHUXBHRN-YEYCUWODSA-N 451.158 0.654 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H]2CCO[C@]2(C(=O)NC[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C1 2225625633 YIXMRMHZBKPBAF-LVYJLRIESA-N 471.551 0.470 0 10 JCAE CCS(=O)(=O)C[C@@H](C)N(C)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OC 2286039900 HWLLYYOAQGCTHX-GDBMZVCRSA-N 464.562 0.539 0 10 JCAE Cc1c(I)nc[nH]c1=NC[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2298019941 QTZIKPWIMBYXEH-GARJFASQSA-N 450.277 0.565 0 10 JCAE Cc1nc[nH]c(=NC[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)c1I 2301673330 WBTFAFPDZHSAHY-JBLDHEPKSA-N 450.277 0.565 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](O)CN1C(=O)[C@H]1[C@@H](O)[C@@H](O)CCN1C(=O)OC(C)(C)C 2310612590 QRGTZNXEZVPQRD-GVRJEKJASA-N 459.540 0.204 0 10 JCAE C[C@@H](NC(=O)OC(C)(C)C)c1nc(NC(=O)[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)n[nH]1 2311681025 BREKOLBSDBSAJH-KXNHARMFSA-N 456.500 0.670 0 10 JCAE C[C@@H]1CCN(C(=O)[C@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)C[C@H]1NC(=O)C(F)(F)F 2311697394 URYLEHIXXRZMKM-RGDJUOJXSA-N 453.458 0.633 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1COC[C@@H]1CC(=O)NC[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2312323194 HANLNLAEQQUBIU-CEEVZKBLSA-N 459.540 0.374 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@@H](O)C[C@H]1C(=O)NC[C@H]1[C@H](O)[C@H](O)CN1C(=O)OC(C)(C)C 2312324307 ZILIZZWGKCUZMV-CWVYHPPDSA-N 459.540 0.204 0 10 JCAE COc1cc(C=CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCCCNC=O)cc(Br)c1OC 2323791006 ALCGNSRHFFRXJD-ZBFHGGJFSA-N 484.347 0.694 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H]2OCC[C@@]2(C(=O)NC[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2335121486 GIALDNPWHZNZKK-DKOXSTJJSA-N 471.551 0.470 0 10 JCAE CC(C)(C)OC(=O)NCC(CO)(CO)N[C@]1(C(=O)O)[C@@H]2C[C@H]3[C@@H](C2)CN(C(=O)OC(C)(C)C)[C@H]31 2377352983 NCROBAGTFIQOBO-HRDWMIGASA-N 485.578 0.923 0 10 JCAE CC(C)NC(=O)N1CCN(C(=O)c2cccs2)[C@H](C(=O)N[C@H](Cc2cccnc2)C(N)=O)C1 4147136 LTLXTLDFCPCYOW-SJORKVTESA-N 472.571 0.600 0 10 JCAE biogenic COc1cc(C(=O)OCCn2c(=O)c3c(ncn3CCCN(C)C)n(C)c2=O)cc(OC)c1OC 9184735 BKGHLUSVAUNUKW-UHFFFAOYSA-N 489.529 0.731 0 10 JCAE CS(=O)(=O)CC[C@@H](C(=O)NCc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O 14795776 XSFUQYJBTUVUQN-KRWDZBQOSA-N 479.536 0.050 0 10 JCAE COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCCO)cc1)N(C)CC3)OCO2 15414847 UEEAFGJBIHAWMP-SFHVURJKSA-N 452.471 0.699 0 10 JCAE biogenic CCN1CCN(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)c3ccc(F)cc3)C2)CC1 21859379 JXIWKZJJUFNYLT-GOSISDBHSA-N 455.600 0.972 0 10 JCAE O=S1(=O)CC[C@@H](NC(=S)Nc2ccc(OC(=S)N[C@@H]3CCS(=O)(=O)C3)cc2)C1 40167021 QAFLMPGRNZVSMJ-CHWSQXEVSA-N 463.628 0.601 0 10 JCAE CS(=O)(=O)CCN1C(=O)[C@@H]2[C@@H](c3cccc(OC(F)(F)F)c3)N[C@@H](C(=O)O)[C@H]2C1=O 102462345 DTGDSSOEPRZESZ-WUHRBBMRSA-N 450.391 0.329 0 10 JCAE CC(C)[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)NCCC(=O)N[C@H]1CCS(=O)(=O)C1 504990102 BEICOPIUXDHWGW-FUHWJXTLSA-N 456.540 0.459 0 10 JCAE CCC(=O)Nc1ccc(C(=O)NCCNC(=O)c2cnc(O)n(Cc3ccccn3)c2=O)cc1 585153818 DZIIMMKPOFSRQL-UHFFFAOYSA-N 464.482 0.901 0 10 JCAE CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCN(S(O)(O)CCn2c(=O)[c-]3c#cc#c[c-]3c2=O)C1 725538316 WPNKQJKGCOBBAB-FQEVSTJZSA-N 465.484 0.720 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@H]3CN(C4CC4)C(=O)O3)cc2)CC1 1130218103 SBXWCOXDINJILC-KRWDZBQOSA-N 450.517 0.252 0 10 JCAE C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N[C@H]4CCS(=O)(=O)C4)cn1c23 1148157344 VEYIBPXFPVYANX-KBPBESRZSA-N 478.546 0.763 0 10 JCAE O=C([C@@H]1CC(=O)N(c2ccc(Cl)c(F)c2)C1)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 1182501577 FGPUBDCYUFEZPM-CSMYWGQOSA-N 459.927 0.134 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(OC[C@@H]3CCOC3)CC2)n1CC1(O)CCC1 1288827672 ACDJMESUALLYNW-HZPDHXFCSA-N 457.597 0.825 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCS(=O)(=O)CC3)n2CCCN2CCCO[C@H](C)C2)n1 1290653260 FLIARSXFTGFPIQ-LJQANCHMSA-N 465.624 0.875 0 10 JCAE CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2C[C@@H](SC)[C@H](N(C)C)C2)c1 1295851362 GCENDEIGJKMXLC-QZTJIDSGSA-N 456.634 0.951 0 10 JCAE CCn1cccc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS[C@H](C)C2)c1=O 1295942118 DNXSXBABVAPKIB-NVXWUHKLSA-N 482.632 0.783 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCC(C)(C)C)CC1 1296293127 GJSFWHXJEOSABH-GOSISDBHSA-N 499.682 0.695 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCCN(Cc2ccc(F)cc2)CC1 1298102950 CYITUHMTYKXRPX-IBGZPJMESA-N 493.609 0.972 0 10 JCAE CN(CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1)Cc1ccccc1 1298712868 CSCQWYLKENZHHW-LJQANCHMSA-N 496.659 0.394 0 10 JCAE COc1ccccc1Cc1nnc(N2CC[C@@H](S(C)(=O)=O)C2)n1CCS(=O)(=O)N(C)C 1300556406 BQIWECSPTPWFFT-MRXNPFEDSA-N 471.605 0.392 0 10 JCAE CC(=O)N1CCCN(c2nnc(C(=O)N3CCCC3)n2CCCCN2CCC[C@@H]2CO)CC1 1301689564 HJUWCNBEHXCFTN-HXUWFJFHSA-N 461.611 0.810 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CCC(C)(C)O)C[C@H]2C)CC1 1301768617 XYNNLEORAAJZTI-JFIYKMOQSA-N 485.655 0.038 0 10 JCAE CC(C)C(=O)NC[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCO[C@@H]2C)C1 1302430896 DUEKDNPZOXLONP-GRXQJBFDSA-N 486.639 0.417 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1CCc1cccc(C(=O)N(C)C)c1 1303404745 ARNPUJIQNOSLAE-UHFFFAOYSA-N 498.632 0.571 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCNS(C)(=O)=O)n1Cc1ccc(Cl)cc1 1303819201 BMCHGZSXZQRGFV-LBPRGKRZSA-N 465.001 0.575 0 10 JCAE CCCC(=O)N[C@@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CC(OCC)C2)C1 1306504070 BZBWERLGECGVJF-PWZMACLNSA-N 483.635 0.995 0 10 JCAE CCOC(=O)C1(S(C)(=O)=O)CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1 1309478340 HVBQBXYVPFJFAH-UHFFFAOYSA-N 453.560 0.221 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(O)(C(F)(F)F)CC1 1313962578 FVUDZXPGXFAKDW-GFCCVEGCSA-N 484.545 0.944 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)SC 1314524589 DAACKQJQHNROCE-CQSZACIVSA-N 483.682 0.624 0 10 JCAE CNC(=O)CCN(C)c1nnc([C@H]2CCC(=O)N2)n1Cc1cc(F)ccc1N1CCOCC1 1315035319 HHJFODZJOVVGSF-QGZVFWFLSA-N 459.526 0.826 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1C[C@@H]2[C@@H](C1)C2(C)C 1315063866 BNCDZPWMDHHKCW-HZPDHXFCSA-N 453.590 0.990 0 10 JCAE CO[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)NCCc2ccccc2)C1 1315689250 GAFCDOSAKATNPT-FUHWJXTLSA-N 464.592 0.862 0 10 JCAE COC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc3c(c2)C(=O)NCC3)C[C@H](C)O1 1315925820 AQQFNXAVLGSVJV-MPGHIAIKSA-N 492.602 0.463 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCCC1(C)C 1360650624 CMPVNJXXVOGTDY-DEYYWGMASA-N 463.626 0.453 0 10 JCAE CCn1c(=O)nc(O)c2c(C(=O)N3CCS(=O)(=O)[C@H]4COCC[C@H]43)cc(C(C)C)nc21 1451147821 DYOUTBNLGIAIHH-CABCVRRESA-N 450.517 0.669 0 10 JCAE COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(S(N)(=O)=O)CC2)cc1 1471559083 HAJJARKMKXGIST-UHFFFAOYSA-N 454.530 0.457 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3nnc(C(C)(C)C)n3CC3(S(C)(=O)=O)CC3)CC2)cn1C 1492693471 FRWJEOTVCICELU-UHFFFAOYSA-N 499.663 0.706 0 10 JCAE CC[C@H](C)NC(=O)CCn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CC(=O)N(C)C[C@H]1C 1496236335 DJGONKIHBZHGGO-JKSUJKDBSA-N 466.550 0.893 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2cc(C)nn2C)CC1 1501782864 CXRUPZGFGZUWHR-SFHVURJKSA-N 457.583 0.310 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCc2ccccc2OC)C1 1502476869 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CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C[C@@H]1CCO 2080686278 BNGVVRVCAVHXRS-YHUYYLMFSA-N 459.540 0.158 0 10 JCAE CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2[C@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)C[C@@H](O)C1 2080879431 AIVYAEMOYUPFFD-FXUDXRNXSA-N 459.540 0.158 0 10 JCAE Cn1nc(CNC(=O)[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)c(Br)c1Cl 2136163214 SYAAXTUBCXUZIJ-DVVUODLYSA-N 453.721 0.793 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1C[C@H]2CN(C(=O)[C@]3(NC(=O)OC(C)(C)C)C[C@@H](CO)C3)CCN2C1=O 2193953626 FLHYLVDDPXXBNK-MGTSEIBWSA-N 482.578 0.989 0 10 JCAE CCS(=O)(=O)CCN(C)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OC 2270527738 APCNNZSSWXMYOM-OAHLLOKOSA-N 450.535 0.151 0 10 JCAE C[C@@H](NS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O)[C@@H]1CCCS(=O)(=O)C1 2286022845 XVOAOYSTMRIKTE-BMFZPTHFSA-N 462.546 0.499 0 10 JCAE C[C@@H](CS(=O)(=O)C(C)(C)C)NS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2286053998 XYKVLRRBFCTHEU-ZFWWWQNUSA-N 464.562 0.887 0 10 JCAE C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CO1 2312327289 MDCPZBSWYPAAKF-CQJMVSDSSA-N 459.540 0.468 0 10 JCAE Cn1ncc(I)c1CNC(=O)[C@@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C 2313869347 GNRQAECUZTXKOP-SNVBAGLBSA-N 486.332 0.579 0 10 JCAE C[C@H](CNC(=O)[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)N1CCN(C(=O)OC(C)(C)C)CC1 2332894021 FVOGBRIHUFZMFH-TWMKSMIVSA-N 472.583 0.385 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@H]1C(=O)N[C@@H]1C[C@H]2[C@@H](C1)OCCN2C(=O)OC(C)(C)C 2342932724 KMPNRGVTOBFLLY-DYSFYUKASA-N 471.551 0.611 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)N1C[C@H]2[C@H]3CC[C@@H]([C@H]2C1)N(C(=O)C(F)(F)F)C3 2344090538 PMJFBONOXAOIBQ-XUXIUFHCSA-N 465.469 0.492 0 10 JCAE CC(C)(C)OC(=O)NC[C@@]12CN(C(=O)[C@@H]3[C@H](O)[C@H](O)CCN3C(=O)OC(C)(C)C)C[C@H]1CCO2 2357905981 YOBPIJGVTXJACH-WPZVUHSISA-N 485.578 0.860 0 10 JCAE CC(C)(C)OC(=O)NC[C@]12C[C@H](C1)[C@H](C(=O)NC[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)CO2 2368928435 XUMLVWUURASQEE-WDXOOCEESA-N 485.578 0.764 0 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CC(=O)OC[C@]1(O)[C@H]2CC[C@@H]3[C@@]45CCCC(C)(C)[C@@H]4[C@H](OC(C)=O)[C@@](O)(OC5)[C@@]3([C@H]2O)[C@@H]1O 257526793 QVVHQFHGOUAXTG-SRTSTDNVSA-N 468.543 0.505 0 10 JCAE biogenic Cc1noc(CS(=O)(=O)[C@@H]2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)n1 585329547 BNNGUPOZKQDHOS-QGZVFWFLSA-N 484.556 0.228 0 10 JCAE CN(C)S(=O)(=O)c1ccc(C(=O)[C@H]2C[C@H](NC(=O)CNC(=O)c3ccccc3)CCN2)cc1 585828024 MKHIMKQJKQLCAZ-UYAOXDASSA-N 472.567 0.786 0 10 JCAE CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCCN(C[C@H](O)CN2C(=O)c3ccccc3C2=O)C1 747092992 IBDJEDPDCQMMDE-SJORKVTESA-N 474.558 0.996 0 10 JCAE O=C(NCC(=O)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1)OCc1ccccc1 1136665229 GTJMIHWSABCATI-LJQANCHMSA-N 453.561 0.651 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N[C@@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)c1 1152433723 FOMIADZEXSFOKQ-APWZRJJASA-N 458.558 0.410 0 10 JCAE C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1 1167318023 CDFDSJIUBDTZOL-NSHDSACASA-N 451.886 0.488 0 10 JCAE COC(=O)[C@H]1CCN1C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccc(Cl)cc1 1179036344 DFAIIPLBPVFZDI-UONOGXRCSA-N 452.938 0.196 0 10 JCAE CN1C(=O)c2cccc3c(S(=O)(=O)NCCC(=O)N[C@H]4CCS(=O)(=O)C4)ccc1c23 1185411579 CIUNGNDDSQKZEW-LBPRGKRZSA-N 451.526 0.402 0 10 JCAE O=C(CN1CC(=O)N(CC(F)(F)F)C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 1194100878 GTIHIMIMVLXFNY-UHFFFAOYSA-N 450.439 0.310 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(CC(C)C)n3CC3(O)CCS(=O)(=O)CC3)C[C@@H]2C)CC1 1286886836 JNFHWSORECRLNM-AZUAARDMSA-N 496.678 0.405 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc(-c2ccc3c(c2)OCCO3)n1CCNC(=O)c1cc[nH]n1 1288216895 DRGINDROJMWCOB-UHFFFAOYSA-N 468.518 0.830 0 10 JCAE CC(C)NC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1288227977 HIGLYKPHSBTRMO-KRWDZBQOSA-N 483.577 0.193 0 10 JCAE CC(C)NC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN(C)C(C)C)CC1 1288261952 FJVAEWWARPKIMQ-LJQANCHMSA-N 471.672 0.918 0 10 JCAE C[C@H](CC(N)=O)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@]1(N2CCOCC2)CCSC1 1288547053 FAFBAYDTBDLCOW-GQIGUUNPSA-N 486.664 0.088 0 10 JCAE CCC[C@@H](C)C(=O)NCCn1c(C(=O)NC(C)C)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1293845604 ARBYWGRBPGILJL-MRXNPFEDSA-N 473.582 0.555 0 10 JCAE NS(=O)(=O)c1sc(Cl)cc1C(=O)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 1295499324 AZWLSOUHSYTJKH-JTQLQIEISA-N 457.983 0.316 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(CNC(=O)c3cccs3)n2Cc2cnn(C)c2)C1 1296336285 BGFLASMAHCGPRK-OAHLLOKOSA-N 478.604 0.569 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)N(C)C1CCCCC1 1298777284 CIDQAPDHFCQOLO-HNNXBMFYSA-N 475.637 0.452 0 10 JCAE CN1CCC2(CCN(c3nnc(CC(C)(C)C)n3C[C@]3(O)CCS(=O)(=O)C3)CC2)C1=O 1298884333 AQBBQVKTHLHARL-OAQYLSRUSA-N 453.609 0.865 0 10 JCAE CNC(=O)c1ccc(CN(C)c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCCN2S(C)(=O)=O)cc1 1299040696 BLKSFKUGBXRPEH-QZTJIDSGSA-N 489.602 0.649 0 10 JCAE COC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCn2ccnc2C)CC1 1299429722 FDEXPBYADPTRNI-AWEZNQCLSA-N 454.557 0.372 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)Nc4ccccn4)n3CC(C)(C)O)C[C@@H]2C)CC1 1301768614 XWLZJADGAVILRX-FUHWJXTLSA-N 470.578 0.685 0 10 JCAE COCCN1C[C@@H](Cn2c(C)nnc2N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)CC1=O 1301859930 GJTRWEUACQPAEP-HOCLYGCPSA-N 450.565 0.926 0 10 JCAE CC(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N(C)C[C@@H]1C 1302792045 DIYNBUQPSGWMDL-ZMMAXQRCSA-N 484.623 0.339 0 10 JCAE CC(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(=O)NCC(F)(F)F)C1 1303167084 DWTDBVZOGDKSSM-KGLIPLIRSA-N 482.529 0.772 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1Cc1cccc(-n2cncn2)c1 1303408543 AYPYLZAHXYPYOO-INIZCTEOSA-N 487.590 0.515 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)n1C[C@@H](C)N(C)C 1303838284 FZYLILUWXCJWDX-QLFBSQMISA-N 459.617 0.942 0 10 JCAE Cc1ccc(C)c(OCc2nnc(N3CCS(=O)(=O)CC3)n2C[C@]2(O)CCS(=O)(=O)C2)c1 1304290329 FEMKHSKOQQDVGL-HXUWFJFHSA-N 484.600 0.258 0 10 JCAE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(CC(=O)NC(C3CC3)C3CC3)C2)CC1 1307561224 GCPBDKHPLCBPMN-UHFFFAOYSA-N 456.609 0.858 0 10 JCAE O=C(CN1CCn2c(nnc2C(F)F)C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 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2351531422 JRBOUZHSCWMTQX-OAQYLSRUSA-N 491.607 0.774 0 10 JCAE O=C(Nc1ccc(I)cc1Br)NC(CO)(CO)C(=O)O 2370217919 KLELCPXQHFSWNJ-UHFFFAOYSA-N 459.034 0.983 0 10 JCAE CN(C[C@@]1(O)C[C@H]1C(F)(F)F)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2370436169 DFLGBTNMDDLDKW-ZENOOKHLSA-N 454.423 0.941 0 10 JCAE CC(C)(C)OC(=O)NCC(CO)(CO)N[C@]1(C(=O)O)C[C@@H]2OCCN(C(=O)OC(C)(C)C)[C@H]2C1 2378082166 LPUJERGVGLBOOR-DFFLPILJSA-N 489.566 0.446 0 10 JCAE Nc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2NC(=O)CSc2nc(N)cc(=O)[nH]2)n1 19926954 GGUKMOCUGUDERX-UHFFFAOYSA-N 474.528 0.479 0 10 JCAE COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCN(CCO)CC4)nn3)CC2)cc1 20777605 HNKXDBUFQBUJKC-UHFFFAOYSA-N 462.576 0.110 0 10 JCAE CN1C(=O)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)N=C(c2ccccc2)c2cc(Cl)ccc21 44028902 KFYGTOURBGCWNQ-RYBCORMDSA-N 476.869 0.389 0 10 JCAE biogenic CN(CC(=O)N1CCc2c(c(-c3nncn3-c3ccccc3)nn2C)C1)S(=O)(=O)c1c[nH]cn1 169785252 XFJDLMATLFBCPV-UHFFFAOYSA-N 481.542 0.596 0 10 JCAE CN(C)CCCN1C[C@@H](C(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)CC1=O 170586227 VAXMKQZYPVAZOI-IBGZPJMESA-N 465.620 0.039 0 10 JCAE CCOC(=O)c1sc(NC(=O)C[S@@](=O)CC(=O)N2CCOCC2)c(C(=O)OCC)c1C 526842383 QREQZVXXFZJHOE-WJOKGBTCSA-N 474.557 0.956 0 10 JCAE Cc1nc(O)nc(O)c1CCc1nnc(SCC(=O)NCc2ccc(S(N)(=O)=O)cc2)o1 585191257 LBXWQKBZUKEEDQ-UHFFFAOYSA-N 480.528 0.420 0 10 JCAE CS(=O)(=O)Cc1ccc(C(=O)N[C@H]2CCCN(C(=O)NCCN3CCOCC3)C2)cc1 585940671 UBXUTLXMLSVNNS-IBGZPJMESA-N 452.577 0.467 0 10 JCAE O=C(CCN1C(=O)c2ccccc2C1=O)NCCNC(=O)N1CCN(c2ncccn2)CC1 586435547 OOEBUHVWNXQEPP-UHFFFAOYSA-N 451.487 0.111 0 10 JCAE CCN1CCN(CC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)C(=O)C1=O 726167818 ADXDVSNXLAAXQI-UHFFFAOYSA-N 460.535 0.768 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCO[C@@H]4CCCC[C@@H]43)c2)CC1 918887188 PSADBBYIQVSELP-LEWJYISDSA-N 493.582 0.866 0 10 JCAE CC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@@H](C(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1083818395 NMPOAPYFTBNPQO-KKKDIUQISA-N 452.412 0.813 0 10 JCAE C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N(C)C[C@@H](O)CN3CCOCC3)c2)C[C@@H](C)O1 1137219688 FJXDPDRGKHCDMN-ZIFCJYIRSA-N 455.577 0.250 0 10 JCAE NC(=O)[C@@H]1CCCN1Cc1cccc(NC(=O)N[C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)c1 1199131751 DQGAOYMYEXNZOG-LVCYWYKZSA-N 450.561 0.994 0 10 JCAE O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)N[C@H]1CCN(c2ccc(F)cc2)C1=O 1226315587 BJZZZEQGCKHZEU-SFHVURJKSA-N 455.494 0.759 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(-c4ccc[nH]4)n3CCCNS(C)(=O)=O)C[C@@H]2C)CC1 1286887476 RSBKFAZQWWNMDO-QFBILLFUSA-N 478.623 0.201 0 10 JCAE Cc1cccc(OCc2nnc(N3CCC(NS(C)(=O)=O)CC3)n2Cc2ncn(C)n2)c1 1290062341 FIGYZKLHJQWCJJ-UHFFFAOYSA-N 460.564 0.860 0 10 JCAE Cc1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(C3CCOCC3)CC2)n(C)n1 1290562605 HQAHKOBHOVFHCD-INIZCTEOSA-N 466.612 0.280 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)CCNC(=O)N(C)C)CC2)o1 1295099758 AOWNNSDTWDTRSR-UHFFFAOYSA-N 458.537 0.587 0 10 JCAE CCN1CCN(C[C@@H](C)Cn2c(-c3cnn(C)c3)nnc2N2CCN(S(C)(=O)=O)CC2)CC1 1296191880 CIOAJRMTBPXRDM-GOSISDBHSA-N 479.655 0.034 0 10 JCAE CCOC(=O)N[C@@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCOC[C@@H]2OC)C1 1296422182 BMNYLVFRWJEFKQ-TVFCKZIOSA-N 485.607 0.947 0 10 JCAE CN(c1nnc([C@H]2COc3ccccc3O2)n1CCS(=O)(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1298160361 CZAVSDJGYSWURT-WMLDXEAASA-N 485.588 0.305 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(C)CC2)C1 1299021117 BLNJIPKJZKSARM-YWZLYKJASA-N 454.597 0.764 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2c(Cl)cccc2OC)CCO1 1299144613 HCVDWBPRSGPWTM-CXAGYDPISA-N 483.978 0.842 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(c3cnccn3)CC2)n1CCc1cccc(C(N)=O)c1 1303403795 HJBCRAHMDIREPG-UHFFFAOYSA-N 463.546 0.875 0 10 JCAE Cc1n[nH]cc1CCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C[C@@H]2CCCO2)CC1 1304061460 CKSKVFJOJIGLMH-MJGOQNOKSA-N 480.639 0.854 0 10 JCAE COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)c1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C2)[nH]n1 1304497601 HIWCBCHKOUBWFK-DOMZBBRYSA-N 456.521 0.546 0 10 JCAE Cc1cnn(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)c1 1304601633 BYDYTRZDGYMMNY-CVEARBPZSA-N 450.569 0.200 0 10 JCAE CC[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCN1CCOCC1)N1CCCC1 1305834238 DUUTYKUJTRNCSM-UXHICEINSA-N 499.682 0.254 0 10 JCAE CS(=O)(=O)N1CC[C@@H](NC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1 1312951757 AJIUEMQXAYZCHW-CYBMUJFWSA-N 450.970 0.390 0 10 JCAE CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCCN(CC(F)(F)F)CC1 1314533113 AGFGTBWWYPUXCJ-CQSZACIVSA-N 487.570 0.689 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCN2C[C@H](C)O[C@H](C)C2)C1 1314984621 GFDLFUXCESRQJV-XWTMOSNGSA-N 485.655 0.350 0 10 JCAE COC1(C)CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc([C@H](C)O)cc2)C1 1315260367 FMECSSOYUCDZJA-YJBOKZPZSA-N 465.576 0.938 0 10 JCAE COc1cc(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCS(=O)(=O)CC2)ccc1C 1315307205 DHEBRXDRJNDCJM-QGZVFWFLSA-N 468.601 0.975 0 10 JCAE O=C(Cn1c(C(=O)N2CCCC2)nnc1N1CCN(c2ncc(F)cn2)CC1)NCC(F)F 1316556434 IAZHXEIUADHUTR-UHFFFAOYSA-N 467.456 0.151 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCNC(=O)C(C)(C)C)C[C@H]2C)CC1 1359397775 JXBSWMWISZEJDS-IEBWSBKVSA-N 490.653 0.567 0 10 JCAE CC(C)[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CCO1 1359745181 CDUMNSMBOVWCFH-SJORKVTESA-N 454.597 0.657 0 10 JCAE CC(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)c2ccccn2)CC1 1360000371 HPTXJIGNFVVWDD-GOSISDBHSA-N 477.591 0.624 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1CCn1c(O)nc2ccccc21 1360245143 FQXGSKIRNSKVKI-UHFFFAOYSA-N 476.563 0.253 0 10 JCAE Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 1440674615 IFVREWYZOAXDGD-ZBFHGGJFSA-N 455.606 0.955 0 10 JCAE CC(=O)NCC(=O)N1CCc2cc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)ccc21 1463801977 FZJYIFMRSBOBAW-UHFFFAOYSA-N 455.559 0.482 0 10 JCAE COc1cccc(-n2c(C)nnc2SCC(=O)N2CCCC[C@H]2CNS(N)(=O)=O)c1 1468027598 AESUPNIBZYFWGF-HNNXBMFYSA-N 454.578 0.851 0 10 JCAE O=C(NCCS(=O)(=O)NC[C@H]1CCCCO1)N[C@@H]1CCCN(Cc2ccccc2)C1=O 1468856970 GVXUYIFWXHMDNR-RTBURBONSA-N 452.577 0.965 0 10 JCAE CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 1469308725 CETFRBWTKRMUAF-IBGZPJMESA-N 458.540 0.366 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](C)C3(S(C)(=O)=O)CC3)CC2)cc1 1470118279 SGICMAQPOOVWGU-OAHLLOKOSA-N 457.574 0.871 0 10 JCAE CCC[C@](C)(O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1499937635 GEJUHMVEZDHOQU-LZJOCLMNSA-N 485.655 0.182 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc([C@@H]3CCCCO3)n2CCCS(C)(=O)=O)CC1 1501785264 CSDHMDAXAOKPII-SFHVURJKSA-N 470.640 0.945 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2cccc(NC(C)=O)c2)CC1 1502429519 ABIWITVLEWSMRZ-LJQANCHMSA-N 468.562 0.494 0 10 JCAE CCS(=O)(=O)C[C@@H](C)N(C)c1nnc(-c2cnn(C)c2)n1CC1CCS(=O)(=O)CC1 1503239898 FTSJCLSIQJVUDF-CQSZACIVSA-N 458.610 0.763 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@@H]2COc3ccccc3O2)nnc1N1CCC(CO)CC1 1503406772 CNABRRJKFGISAG-SFHVURJKSA-N 451.549 0.891 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@](C)(O)c2ccccc2)CC1 1504526126 CHUMLYXHGYMHRE-IERDGZPVSA-N 480.591 0.091 0 10 JCAE CS(=O)(=O)c1ccc(Cn2c([C@@H]3CCOC3)nnc2N2CC[C@H](S(C)(=O)=O)C2)cc1 1505120397 CYIMAETUBQGTRG-WBVHZDCISA-N 454.574 0.857 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(F)c2)CCO1 1508373996 HLSXKYFUOXQMFA-RTBURBONSA-N 496.565 0.140 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCO[C@@H](CCc3ccccc3)C2)n1CCNS(C)(=O)=O 1509692435 DRVRKNIUQHQLFP-SFHVURJKSA-N 464.592 0.804 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCN(Cc3cnn(C)c3)CC2)n1CC1(O)CCCC1 1510206484 DDMLWECNTOLYAE-KRWDZBQOSA-N 480.639 0.639 0 10 JCAE CC(C)C(=O)NCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](C(F)(F)F)O[C@H](C)C1 1512384711 CGWRBSQYLYEBHQ-AGIUHOORSA-N 470.518 0.817 0 10 JCAE CCC(CC)[C@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C)C(=O)C1)N1CCOCC1 1513280141 DAEXSOKFAMHZJU-IBGZPJMESA-N 461.611 0.930 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ccccc1-n1ccnc1 1513974817 GEHXFPHPSNGRDB-NVXWUHKLSA-N 472.575 0.837 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)CC(=O)NC(C)C)CC1 1515965894 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CCNC(=O)C(C)(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCN1CCOC(C)(C)C1 1296240295 FVOBAXUUZZRQFF-KRWDZBQOSA-N 484.667 0.890 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[C@]2(O)C[C@H]3CC[C@H]2C3)CC1 1296300938 BOKMUOVBZVVANM-IAGYGMIVSA-N 483.639 0.681 0 10 JCAE CCOc1cccc(Cn2c(CC)nnc2N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c1 1296828921 HMFNQKUMEZFIOK-UHFFFAOYSA-N 454.535 0.754 0 10 JCAE CCS(=O)(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCN2CCCC2)CC1 1297636506 DHICHDQYRIBXTM-INIZCTEOSA-N 476.669 0.778 0 10 JCAE CCS(=O)(=O)C[C@@H](C)N(C)c1nnc(C(=O)NC(C)C)n1CC1(S(C)(=O)=O)CCC1 1297652616 FMDWDINHRMOTLF-CQSZACIVSA-N 463.626 0.643 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(-c2cnn(C)c2)nnc1N1C[C@@H](C)O[C@@]2(CCOC2)C1 1297735821 GQCXZPHIHUZABU-UZLBHIALSA-N 467.596 0.734 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cc(F)ccc2F)CC1 1298014711 CGBOIKCERFYYDT-OAHLLOKOSA-N 482.557 0.717 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@@H]2COc3ccccc3O2)n1CC1(S(C)(=O)=O)CC1 1298781041 BBWUINFHEMCBDV-INIZCTEOSA-N 470.573 0.849 0 10 JCAE CNC(=O)CCCN(C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@@]1(O)CCN(C)C1 1299184441 HCUWRHLAUNUBOQ-OAQYLSRUSA-N 464.592 0.378 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(C3CC3)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)c1 1299292062 GJKJQUVXSXQJPI-MRXNPFEDSA-N 482.632 0.878 0 10 JCAE COc1ccc(CCc2nnc(N(C)CC(=O)N3CCOCC3)n2C[C@H]2COCCO2)cc1 1300110364 CZYQQYAGIAHUPH-FQEVSTJZSA-N 459.547 0.782 0 10 JCAE CO[C@@H]1COCC[C@@H]1Cn1c([C@H]2CCOC2)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1300860695 FRSMOYNSJPJXEW-XWTMOSNGSA-N 457.597 0.599 0 10 JCAE COCCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCS(C)(=O)=O)C[C@H]1C 1301873898 BWHJTMIKULZCOA-OAHLLOKOSA-N 451.553 0.127 0 10 JCAE CC(C)[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](C)(C(N)=O)C1)N1CCOCC1 1302521285 BJPCHYNIDMMHGA-XGHQBKJUSA-N 468.624 0.239 0 10 JCAE Cc1ccc(O[C@H](C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@@H](C(N)=O)C2)cc1 1304392294 HYSVMFZPFRUUKQ-OWCLPIDISA-N 450.565 0.976 0 10 JCAE CC[C@@H](C)c1nnc(N2CCN(c3ccc(C(N)=O)cn3)CC2)n1CCS(=O)(=O)NC(C)C 1305521221 BZLGWIKBJZPUHG-MRXNPFEDSA-N 478.623 0.940 0 10 JCAE CC[C@@H]1[C@H](C)CCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOCC1 1306271631 GMKHSOXQVJJLSL-GUDVDZBRSA-N 470.640 0.958 0 10 JCAE CC(=O)N1C[C@@H]2[C@@H](CCC[C@H]2NC(=O)NC2CCN(S(=O)(=O)C3CCOCC3)CC2)C1 1312034482 FIMWKLYPNNSRGJ-PWIZWCRZSA-N 456.609 0.906 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(=O)COC)CC3)n2CC2([S@](C)=O)CCC2)CCOC1 1314134276 HVSLTZUFAHFFEM-MNAQKMTRSA-N 469.608 0.526 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCN1CCCCC1=O 1314888112 GUEXOBWNDMUDBV-HNNXBMFYSA-N 461.610 0.064 0 10 JCAE CN1CCN(c2nnc(CNC(=O)c3cccs3)n2CCN2CCOC(C)(C)C2)CC1=O 1314929915 FYWHCLJVPCTWIE-UHFFFAOYSA-N 461.592 0.659 0 10 JCAE CNC(=O)CCn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1315041695 GNAIOPYNHJPCBT-OAHLLOKOSA-N 468.967 0.621 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(C)CCCS2)C1 1315097795 ALMLHMXKOFQHLP-CLCXKQKWSA-N 473.621 0.896 0 10 JCAE COc1cc(Cn2c([C@H]3CCOC3)nnc2N2CCN(S(C)(=O)=O)CC2)cc(OC)c1OC 1315315218 BTFLXAIATXEUOJ-INIZCTEOSA-N 481.575 0.938 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3Cc3cccc(C(N)=O)c3)C[C@H]2C)CC1 1359397977 NUOPIMMBARRZQQ-DYESRHJHSA-N 496.616 0.552 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCc3ccccc3CC2)n1CC(=O)N1CCOCC1 1360689011 CDFKSGLKSGJEKJ-INIZCTEOSA-N 462.576 0.352 0 10 JCAE COc1ccc2c(c1)OC[C@@H](NC(=O)CNS(=O)(=O)c1ccc(CNC(C)=O)s1)C2 1447318266 DMUFKYRBYYIOPP-AWEZNQCLSA-N 453.542 0.791 0 10 JCAE CCOC(=O)C1(S(C)(=O)=O)CCN(C(=O)Cc2c(C)nc3c(c(O)nn3C)c2C)CC1 1449155755 CDIHDAUOVCPFRV-UHFFFAOYSA-N 452.533 0.802 0 10 JCAE COC(=O)[C@@]1(C)CN(CC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)C[C@@H]1C 1473712580 GXMSIZAFMYLSCP-AOMKIAJQSA-N 465.572 0.853 0 10 JCAE Cc1nn(C)c(C)c1CN(C)c1nnc(Cc2ccccn2)n1C[C@]1(O)CCS(=O)(=O)C1 1492718441 GCYSFOAHHHTHEM-OAQYLSRUSA-N 459.576 0.800 0 10 JCAE Cc1cc(C)n(C[C@@H]2CN(c3nnc(-c4cnccn4)n3CC(=O)NCC(F)F)CCO2)n1 1492759202 BIOMHPZONAGMKD-HNNXBMFYSA-N 461.477 0.835 0 10 JCAE CC[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C2CCC2)CC1)OC 1497326177 DSMDUKCQMYFRQE-QZTJIDSGSA-N 456.613 0.711 0 10 JCAE CCc1nn(C)c(CC)c1Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1498500584 HRRGBHQFYBSBEZ-WMLDXEAASA-N 478.623 0.606 0 10 JCAE CCN(c1nnc(C(=O)NC(C)C)n1C[C@H]1CCCN1CCCO)[C@H]1CCS(=O)(=O)C1 1501500089 GVVCFRYKLIPWDK-SJORKVTESA-N 456.613 0.277 0 10 JCAE CCN(CCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C)C1)S(C)(=O)=O 1502182713 BASSLHXTAKZXDS-HOTGVXAUSA-N 478.641 0.129 0 10 JCAE CCN1CCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(N2CCCNC2=O)CC1 1502281383 HBXCJSXGSLVGRV-FUHWJXTLSA-N 482.655 0.757 0 10 JCAE CCO[C@@]1(c2nnc(N3CCc4nn(C)c(=O)cc4C3)n2CC(=O)NCC(F)(F)F)CCOC1 1502686051 DQGQDOCUZKDPRX-IBGZPJMESA-N 485.467 0.265 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C(=O)NC(C)(C)C)CC3)n2CC(=O)NCC(F)F)CCOC1 1502711091 HRLMRKJZHUUVJC-OAQYLSRUSA-N 487.552 0.942 0 10 JCAE CCO[C@@]1(c2nnc(N3CCOC[C@H](C4CCC4)C3)n2CCNS(C)(=O)=O)CCOC1 1502735927 BQGONBJVCDPGOH-XLIONFOSSA-N 457.597 0.732 0 10 JCAE CN(CCc1cnccn1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCOC1 1503581108 GYITWXCCBTXSMR-WBVHZDCISA-N 451.553 0.116 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2occc2C)CC1 1503787101 AKYLQJHZZXLZDY-SFHVURJKSA-N 480.591 0.913 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(-c3ccccn3)nnc2N2CC[C@@](C)(C(N)=O)C2)c1 1503828124 FUEQWYPOHHBCHN-OAQYLSRUSA-N 455.544 0.998 0 10 JCAE COC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(N(C)C)CCC2)C1 1503847211 GEGKWVGJHXDOKR-IAGOWNOFSA-N 484.623 0.485 0 10 JCAE COc1cc(OC)cc(-c2nnc(N3CCS(=O)CC3)n2CCN2CCCS2(=O)=O)c1 1504129296 GLOZFOPYCQESGN-UHFFFAOYSA-N 469.589 0.567 0 10 JCAE COc1ccc(C[C@@H](C)Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCNC(=O)C2)cc1 1504216872 HGYTVXCXZSNBPL-APWZRJJASA-N 492.602 0.435 0 10 JCAE COC[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)CN(C)C)C1 1504700474 HOIWRUGSKYHGFP-IRXDYDNUSA-N 458.629 0.672 0 10 JCAE CS(=O)(=O)NC[C@@H]1CCCN(c2nnc(CN3CCCC3=O)n2CCCN2CCCC2)C1 1505142558 FLSDEZLRRYHWBA-SFHVURJKSA-N 467.640 0.652 0 10 JCAE CSC[C@H]1CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)nc1 1505227101 GIRCENJAYMWBAU-NVXWUHKLSA-N 495.631 0.485 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@@H]4CCOC4)n3CCOCCN(C)C)C[C@@H]2C)CC1 1508278003 ZWHARPXQZJJYID-CEWLAPEOSA-N 463.627 0.349 0 10 JCAE CC(C)(C)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCO2)CC1 1508622457 HMIDJCGHAXRYQC-SJORKVTESA-N 456.613 0.711 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(c2nnc([C@@H]3CCOC3)n2C[C@@](C)(O)C2CC2)CC1 1509884340 HUCPCBNMWFFONQ-DYESRHJHSA-N 471.624 0.820 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](N3CCCC3=O)C2)n1C[C@@H]1CCOC[C@H]1C 1510191583 HLUVVFAHXQCQEN-QZWWFDLISA-N 454.597 0.762 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(C(C)=O)CC2)n1CCNS(=O)(=O)c1ccccc1 1513391067 DLGBXHRBTODHEP-UHFFFAOYSA-N 491.618 0.844 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cc(C)on2)CC1 1515487970 AADOEMOWWLZFKJ-HNNXBMFYSA-N 468.584 0.817 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(C(C)C)CC2)CC1 1516010191 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CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1C(=O)NC1(C(=O)O)CCN(Cc2ccccc2)CC1 2332885148 UDPIPMURCLXCKI-KZNAEPCWSA-N 463.531 0.563 0 10 JCAE Cn1cnc(CCNC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)c1Br 2335417234 KDBFPLBRXPDLLI-NSHDSACASA-N 453.359 0.779 0 10 JCAE CC(C)(C)OC(=O)NCC1(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC(N)=O)CC(O)C1 2343319384 FDZJPNNLDQNHAJ-LJHBPXGCSA-N 470.567 0.976 0 10 JCAE CC(C)(C)OC(=O)NCC(CO)(CO)N[C@]1(C(=O)O)[C@@H](NC(=O)OC(C)(C)C)COC1(C)C 2351529151 KACDUXVERSKANB-ZSEKCTLFSA-N 477.555 0.350 0 10 JCAE CN(C[C@@]1(O)CCCN(C(=O)[C@@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)C1)C(=O)OC(C)(C)C 2359557549 OLAQKXOJIWLMDT-DSFVOBFGSA-N 487.594 0.938 0 10 JCAE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@](C(=O)O)(N2C[C@@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C2)C1 2371512779 ZTOOOKMFLSYTDK-XUOCYBMCSA-N 480.484 0.941 0 10 JCAE CC(=O)N1CCN(C(=O)CN2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)CC1 23262166 QLYBMHMTFBYADY-UHFFFAOYSA-N 455.481 0.952 0 10 JCAE CC(C)NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)[C@@H](C(=O)N[C@@H]2CCCNC2=O)C1 25428222 YPBCWZBNQGGHMU-IAGOWNOFSA-N 469.539 0.013 0 10 JCAE biogenic COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O 31168197 QDWGYCCSJIYJAE-PNDSMUPXSA-N 478.494 0.353 0 10 JCAE biogenic COC(=O)c1c(OC)cc(OC)cc1[C@@H]1N[C@](CO)(C(=O)O)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]12 33923522 LWRRKMUPAQTMNC-RAZUEPIFSA-N 490.509 0.884 0 10 JCAE Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 56938914 IGIHIQRNYFHPTH-MDZRGWNJSA-N 453.609 0.617 0 10 JCAE COCCCn1c(=O)/c(=C\c2ccc3c(c2)OCO3)s/c1=C(/C#N)C(=O)NC[C@H]1CCCO1 105502899 AGNQHOWNBOGAAM-ADGFPCDMSA-N 471.535 0.473 0 10 JCAE COC(=O)[C@@H]1C[C@@H](Oc2ccccn2)CN1C(=O)CNS(=O)(=O)c1c(F)cccc1F 585309062 APXFYSAXPZRDNJ-DOMZBBRYSA-N 455.439 0.860 0 10 JCAE O=C1CCCC(=O)N1CCS(=O)(=O)N1CCN(c2ccc(N=c3cc[nH]cc3)nn2)CC1 585486146 LBYVVRIJLWRJRS-UHFFFAOYSA-N 459.532 0.028 0 10 JCAE CC(=O)N1CCN(C(=O)N2CCC[C@H](NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)CC1 585963700 DSQKYUGSXSJVNV-SFHVURJKSA-N 465.576 0.415 0 10 JCAE CNS(=O)(=O)c1cccc(NC(=O)C(=O)NCCc2ccc(OC)c(OC)c2OC)c1 590196817 ZPOATRVIYNFMDY-UHFFFAOYSA-N 451.501 0.918 0 10 JCAE Cc1c(C(=O)NCc2nc3cc(Br)cnc3[nH]2)cnc2c1c(=O)n(C)c(=O)n2C 1136781940 DCQNWOYOKTXINL-UHFFFAOYSA-N 458.276 0.904 0 10 JCAE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(C(=O)CCn3ccccc3=O)C2)CC1 1136995735 CPZXXZSUGOHEIU-UHFFFAOYSA-N 454.549 0.332 0 10 JCAE CCN1CCC[C@@H]1CN1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)CC1=O 1138084696 HOEBQLSSZNUHBC-BHDDXSALSA-N 456.587 0.906 0 10 JCAE CCn1cc(C(=O)N2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)c(=O)c2cc(Cl)ccc21 1160655610 AJWZLUPXNOIQDP-QZTJIDSGSA-N 453.948 0.591 0 10 JCAE CN(CCN(C)C1CC1)C(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1161183890 AZTSCOPLALTNPU-UHFFFAOYSA-N 458.606 0.287 0 10 JCAE CC(C)c1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)N2CC[C@H]3COC(=O)N[C@@H]3C2)cc1 1164685890 BKBHQXSAZHGTSV-RNIPGJKVSA-N 451.545 0.891 0 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GAILFPNNJZFPCU-WOJBJXKFSA-N 461.519 0.622 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(Cc2ccccn2)nnc1N1CCN(C[C@H]2CCOC2)CC1 1360315338 AUGAPAKFLLXGLL-LJQANCHMSA-N 477.635 0.750 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCCC1(C)C 1360650625 CMPVNJXXVOGTDY-IYOUNJFTSA-N 463.626 0.453 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCc3ccccc3C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1360689171 CZNJDRNBZJZFDD-CVEARBPZSA-N 482.632 0.733 0 10 JCAE CS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccccc2OCC(=O)NC[C@@H]2CCCO2)C1 1441557316 GMRVEHOCRZPOQO-ROUUACIJSA-N 453.561 0.648 0 10 JCAE Cc1nc(N2CCOCC2)ccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1 1445694122 FOJMRKPKQQGILF-OAHLLOKOSA-N 459.528 0.866 0 10 JCAE CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1C 1459699413 FDVIQYKVIGIYRV-WBVHZDCISA-N 452.577 0.326 0 10 JCAE CC1=C(C(=O)N2CCN(CCNS(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)CCO1 1464904925 ABKDWLCRJQNGCJ-UHFFFAOYSA-N 457.574 0.094 0 10 JCAE Cc1nc(C)c(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@](C)(C(N)=O)C2)s1 1492659518 DBPKOSGBPVCLFG-KUHUBIRLSA-N 483.620 0.434 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2CC2CCS(=O)(=O)CC2)CC1 1496300950 HDCSSEPAWKSMAL-KRWDZBQOSA-N 497.666 0.278 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1C[C@@H]1CCOC[C@H]1OC 1497069911 FYQCGHDFWKELIP-DOTOQJQBSA-N 472.612 0.330 0 10 JCAE CC[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(F)(F)F)CC1)OC 1497325853 CUICXLVMMNDTDJ-CABCVRRESA-N 484.545 0.720 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C2CCC2)CC1 1503695508 AIKYHBUSPFNBMZ-KRWDZBQOSA-N 483.639 0.058 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(F)c(C)c1 1503715282 BTJNNGYPGBFZCD-CRAIPNDOSA-N 482.582 0.925 0 10 JCAE CC(C)C(=O)N1CCCN(c2nnc(C3CC3)n2CCNS(=O)(=O)Cc2ccon2)CC1 1508766333 CSPUCGWWYCBFGS-UHFFFAOYSA-N 465.580 0.958 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCS(=O)(=O)CC2)n1C[C@H]1CCCCN1C1CC1 1510219068 HQRHYSCGNCISNW-GOEBONIOSA-N 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470.567 0.928 0 10 JCAE O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20103699 TZMIWZVVRCBMBG-UHFFFAOYSA-N 477.521 0.976 0 10 JCAE O=C(CN1C(=O)c2ccccc2C1=O)NCCN1CCN(S(=O)(=O)c2ccccc2)CC1 20886562 CBRZEJMYYVWBEY-UHFFFAOYSA-N 456.524 0.405 0 10 JCAE CCNS(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 40176740 MJTJNAPHPCOPLF-UHFFFAOYSA-N 469.541 0.964 0 10 JCAE Cc1cc2c(s1)N([C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1N=C2N1CCN(C)CC1 44021808 GAMKTHIOQWRUNL-ZFORQUDYSA-N 488.566 0.726 0 10 JCAE in-vitro Cc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)CNC(=O)c3cccs3)CC1)OCC(=O)N2 64889573 HLQYFQAHVYXXOI-UHFFFAOYSA-N 478.552 0.650 0 10 JCAE Cn1c(=O)c2[nH]c(N3CCN([C@@H]4CC(=O)N(c5cccc(Cl)c5)C4=O)CC3)nc2n(C)c1=O 104022067 NZDDHZAQLUJFTH-CQSZACIVSA-N 471.905 0.068 0 10 JCAE CC(=O)O[C@H](C)[C@]1(O)C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O 257449460 IVVHMCWHYZBIAK-UCVZBWCWSA-N 483.514 0.317 0 10 JCAE biogenic COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O 257489767 NAQNISJXKDSYJD-BIIDHBLASA-N 478.406 0.497 0 10 JCAE biogenic CN(Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)CC1 514360755 RBKVLITYMLAEND-UHFFFAOYSA-N 454.535 0.308 0 10 JCAE COc1cc(=O)n(-c2ccccn2)cc1C(=O)N1CC[C@@H](S(=O)(=O)Cc2nc(C)no2)C1 585330333 YPWXHWNXCBEHEJ-CQSZACIVSA-N 459.484 0.762 0 10 JCAE O=S(=O)(c1ccc(F)c(-c2nn[nH]n2)c1)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 585482655 KRVRRAHJGNKTPF-UHFFFAOYSA-N 475.510 0.143 0 10 JCAE O=C(CN1C(=O)c2ccccc2C1=O)NC1CCN(C(=O)N2CCN(c3ncccn3)CC2)CC1 585955935 XOQMYAXPKKSJBB-UHFFFAOYSA-N 477.525 0.595 0 10 JCAE C[C@@H]1CN(C(=O)c2ccc(NC(=O)C(=O)NCCCN3CCCS3(=O)=O)cc2)C[C@@H](C)O1 587981046 HOGQKWVEBREKKE-HZPDHXFCSA-N 466.560 0.416 0 10 JCAE CN1CCN(CC(=O)N(C)c2ccc(NC(=O)NCCCN3CCCS3(=O)=O)cc2)CC1 590633881 LQNYROLOPSRVSS-UHFFFAOYSA-N 466.608 0.444 0 10 JCAE CS(=O)(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)NCc3ccccc3)CC2)c1 1165461692 AIHWDMSAWUXOLF-UHFFFAOYSA-N 452.558 0.851 0 10 JCAE CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CN(S(=O)(=O)N1CCN(S(C)(=O)=O)CC1)CC2 1187707544 GHFQWQMIYPKJGV-GJZGRUSLSA-N 452.599 0.282 0 10 JCAE O=C(NCCS(=O)(=O)NC[C@@H]1CCCCO1)N1CCN(C(=O)c2ccc(F)cc2)CC1 1221997130 FTVJHWNFSFPHDH-SFHVURJKSA-N 456.540 0.782 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)[C@@H](C)CS(C)(=O)=O)n1Cc1ccc(CS(C)(=O)=O)cc1 1288021958 FAWHDBCAYNVBKH-HNNXBMFYSA-N 485.632 0.879 0 10 JCAE Cc1nnc(N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)n1CCS(=O)(=O)NC(C)C 1290832578 FLBSKNQEQDMRBR-QGZVFWFLSA-N 462.642 0.745 0 10 JCAE O=C(N[C@@H]1CC(=O)N(CCN2CCOCC2)C1)C1CCN(C(=O)CCc2ccccc2)CC1 1293902338 DKHBFIUVTNRKST-JOCHJYFZSA-N 456.587 0.907 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(COCC)n2C[C@@H](N2CCOCC2)C(F)(F)F)CC1 1296298030 CSXHQQKAKNBTIM-MRXNPFEDSA-N 477.532 0.336 0 10 JCAE CCOCc1nnc(N2CCCN(S(C)(=O)=O)CC2)n1CC(=O)NCCc1ccccc1 1297251512 AUPWEMKEARCKOS-UHFFFAOYSA-N 464.592 0.645 0 10 JCAE CCS(=O)(=O)NCCn1c([C@@H]2COc3ccccc3O2)nnc1N1CC[C@H](C(=O)OC)C1 1297784395 AMPGYAMSYZJHAP-YOEHRIQHSA-N 465.532 0.729 0 10 JCAE CCS(=O)(=O)NCCn1c(Cc2ccccc2F)nnc1N1CCC[C@@H](C(=O)NC)C1 1297785264 FGJPZEBHQSEZDT-MRXNPFEDSA-N 452.556 0.910 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc(Cc3cn4ccccc4n3)n2CCCS(C)(=O)=O)C1 1299026703 DUOCQSQHDBIFHY-OAQYLSRUSA-N 459.576 0.914 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3Cc3cnn(C)c3)C[C@H]2C)CC1 1301764276 IVGLVRDIBGGESJ-VQIMIIECSA-N 457.583 0.187 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(Cc2cccnc2)n1CCS(=O)(=O)N(C)C 1301994917 DXRPKMJHQHPYES-HUUCEWRRSA-N 458.610 0.413 0 10 JCAE CC(C)C(=O)NC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@](C)(O)C2CC2)CC1 1302422141 HSVVEDRCNFKUIG-GCJKJVERSA-N 498.650 0.513 0 10 JCAE Cc1nccnc1CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](C(=O)NCC2CC2)C1 1304716827 AVWOWBDSXWXSOC-FUHWJXTLSA-N 490.634 0.972 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCN2CCC[C@@H]2C)C1 1314002464 DKDPXXNNTAYQDP-DLBZAZTESA-N 476.607 0.928 0 10 JCAE CCO[C@@]1(c2nnc(N(C)[C@H]3CCS(=O)(=O)C3)n2CC2(S(C)(=O)=O)CCC2)CCOC1 1314078960 GSODTGQKMODMDO-KXBFYZLASA-N 476.621 0.521 0 10 JCAE CN(c1nnc(-c2ccccn2)n1Cc1cccc(OCC(N)=O)c1)[C@@H]1CCS(=O)(=O)C1 1314684307 FCRIFYOTUKOLAX-MRXNPFEDSA-N 456.528 0.876 0 10 JCAE CN(CCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1)c1ccccc1 1314858888 FJNVJSWFKAQYHR-UTKZUKDTSA-N 497.643 0.302 0 10 JCAE CN1CC[C@@](O)(Cn2c([C@@H]3CCCN3C(=O)OC(C)(C)C)nnc2N2CCN(C)C(=O)C2)C1 1314925590 CLMNYQXRZSJQCO-AOMKIAJQSA-N 463.583 0.695 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cnccc2OC)CC1 1315021648 BMSVZAWYLZPUHH-MRXNPFEDSA-N 462.576 0.985 0 10 JCAE COC(=O)[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2c(C)nn(C)c2C)C1 1315077296 GUXVRPBRUVZRDT-DZGCQCFKSA-N 453.569 0.676 0 10 JCAE CO[C@H](C)Cn1c(CN2CCCC2=O)nnc1N1CCN(CC(=O)NCc2ccccc2)CC1 1315164343 FHLRSRKSNMTYHZ-LJQANCHMSA-N 469.590 0.874 0 10 JCAE COc1ccc(CN(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2COCCO2)cc1F 1315474385 DQDNXJPTAFOWCF-APWZRJJASA-N 499.565 0.811 0 10 JCAE COCCN1CCN(c2nnc(CN3CCCC3=O)n2Cc2ccc(NC(C)=O)nc2)CC1=O 1316137641 HLUMRGIFWJLPLN-UHFFFAOYSA-N 470.534 0.097 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c(C(=O)Nc3ccccn3)nnc2N(C)CC(=O)N2CCOCC2)C1 1359367015 AXBYADKUFQNVQB-GOSISDBHSA-N 484.561 0.479 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(C)C)C(=O)[C@@H]2C)C1 1359368233 FNUYENKQNDSFAT-LNLFQRSKSA-N 497.666 0.840 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3Cc3cccc(C(N)=O)c3)C[C@@H]2C)CC1 1359397978 NUOPIMMBARRZQQ-LAUBAEHRSA-N 496.616 0.552 0 10 JCAE CC(C)C(=O)NCCN(C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1Cc1ncn(C)n1 1359634729 CDISLVFHSVVXMD-UHFFFAOYSA-N 460.564 0.734 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC3(CCN(C)C3=O)CC2)n1C[C@H](C1CC1)N(C)C 1360687927 BPPIQTNBTBQUJS-DOTOQJQBSA-N 467.640 0.677 0 10 JCAE CO[C@@H]1COC[C@@H]1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 1436620348 ABFFODLLHWLGRR-AZUAARDMSA-N 453.561 0.841 0 10 JCAE O=C(NC[C@H](O)c1cc(Cl)c2c(c1)OCCO2)[C@H]1CC(=O)N(CCN2CCOCC2)C1 1465861318 CMFXOAANFJGGIG-RDJZCZTQSA-N 453.923 0.442 0 10 JCAE CCN(CC)C(=O)N1CCN(C(=O)NCc2ccccc2S(=O)(=O)N(C)CCO)CC1 1468665780 GCKHVPQTIJQUBJ-UHFFFAOYSA-N 455.581 0.588 0 10 JCAE Cc1nc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2C[C@H](C)O[C@@H](C(F)(F)F)C2)n[nH]1 1492686368 AABZQNPHQRLONB-JBLDHEPKSA-N 466.490 0.714 0 10 JCAE CCCC(=O)N[C@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2nncn2CC)C1 1499886231 DIEZRQODFCICTQ-CVEARBPZSA-N 464.596 0.725 0 10 JCAE CCN1CCN(C[C@@H](C)Cn2c(C(=O)Nc3ccccn3)nnc2N2CCC[C@H](C(N)=O)C2)CC1 1502337402 HOUXAUFEULANQH-MOPGFXCFSA-N 483.621 0.901 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(-c3cnccn3)n2CCNC(=O)c2cccs2)C1 1502474218 BTESJILTMXOSJH-CQSZACIVSA-N 476.588 0.745 0 10 JCAE CCO[C@]1(c2nnc(N3CCOC[C@H](C4CCC4)C3)n2CCNS(C)(=O)=O)CCOC1 1502735928 BQGONBJVCDPGOH-YLJYHZDGSA-N 457.597 0.732 0 10 JCAE CN(CC(C)(C)CN1CCOCC1)c1nnc(-c2cnn(C)c2)n1C[C@H]1CCCN1S(C)(=O)=O 1503449803 AGSLOAMLMXCZJC-LJQANCHMSA-N 494.666 0.897 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H]1c1ccc(COC)o1 1503838925 AEKPCJVRLQVWIQ-ZBFHGGJFSA-N 487.604 0.810 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H]3CCOC3)n2Cc2cccc(OCC(=O)N(C)C)c2)CC1 1504534121 HPCXOHVXDBROBC-IBGZPJMESA-N 486.573 0.592 0 10 JCAE CS(=O)(=O)NC[C@@H]1CCCN(c2nnc([C@@H]3CCOC3)n2CC(=O)NCC(F)(F)F)C1 1505142553 FLEKNLZCEBOYGC-QWHCGFSZSA-N 468.502 0.226 0 10 JCAE O=C(Cc1cccc(F)c1)NCCn1c(C(=O)Nc2ccccn2)nnc1N1CCNC(=O)C1 1505352404 FHMZCLKSBTVCOA-UHFFFAOYSA-N 466.477 0.360 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc(Cn3nc(C)cc3C)n2Cc2ccc(C(N)=O)nc2)C1 1508326190 BKOWYUILZWLELQ-SFHVURJKSA-N 451.535 0.787 0 10 JCAE CC(C)Cc1nnc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)n1Cc1nnn(C)n1 1509210252 HEMLRECATWERPR-UHFFFAOYSA-N 457.514 0.915 0 10 JCAE CC(C)N1CCC(O)(Cn2c(-c3cnn(C)c3)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)CC1 1509553172 HMYDPNZHCPPYCD-KRWDZBQOSA-N 480.639 0.384 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)OC[C@H]3C2)n1Cc1ccc(F)cc1F 1510217570 HUFFGNDZLBPOHS-SMDDNHRTSA-N 456.475 0.856 0 10 JCAE C[C@@H]1CN(CCCn2c(C(=O)Nc3ccccn3)nnc2N2CCS(=O)CC2)CCCO1 1512512194 AQZCFQRQFCFPEQ-QGZVFWFLSA-N 461.592 0.995 0 10 JCAE CC[C@H](C)c1nnc(N2CCN(S(=O)(=O)Cc3ccon3)CC2)n1C[C@]1(O)CCO[C@@H]1C 1513044022 BBYHYFFVXYDQQL-RZQQEMMASA-N 468.580 0.972 0 10 JCAE CCN(C)C(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(OC(C)(C)C)CC1 1515300346 FMHQRJQJKCMNBB-KRWDZBQOSA-N 486.639 0.873 0 10 JCAE CCN1C[C@H](C)N(c2nnc(C(=O)N3CCCC3)n2CCS(=O)(=O)NC(C)C)C[C@@H]1C 1515796160 HRWNUUSMCLHDPQ-IRXDYDNUSA-N 455.629 0.761 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(C)(C)CCOC)C1 1516022604 FOUXNRXPANVZOL-HOTGVXAUSA-N 477.653 0.761 0 10 JCAE CCS(=O)(=O)C[C@@H](C)N(C)c1nnc([C@H]2CCC(=O)N2)n1CC1(N2CCOCC2)CC1 1516786397 BWHLQQRWMOSAAO-HZPDHXFCSA-N 454.597 0.353 0 10 JCAE CN(C)C(=O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCC(Cn2cncn2)CC1 1516969499 FCCBOBPKCZQRAG-UHFFFAOYSA-N 472.575 0.945 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCc2cccc(F)c2)CC1 1516978999 BPLOALAWEHXGMN-SFHVURJKSA-N 478.594 0.772 0 10 JCAE CN(C)CC(C)(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1517011164 GZYHGOBFUPQLRK-SJORKVTESA-N 490.696 0.534 0 10 JCAE CNC(=O)C(C)(C)Cn1c(-c2cccnc2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1517432726 IFVKWXUECZAXLI-GOSISDBHSA-N 491.618 0.743 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CCC[C@@H](C(=O)OC)C1 1517622572 GXDGXXMQEGOTQS-OAHLLOKOSA-N 498.993 0.800 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cnccc2OC)C[C@@H]1C 1519197328 FKVSRRCBWOASEC-HOTGVXAUSA-N 467.596 0.497 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)[C@H](C)c2cccc(O)c2)n1CC(=O)N1CCOCC1 1541906361 HJVHOIWAQQDKJX-HUUCEWRRSA-N 466.564 0.650 0 10 JCAE C[C@H](NC(=O)CCN1CCN(c2cccc(Cl)c2)CC1)C(=O)N1CCS(=O)(=O)CC1 1542852566 DINJGXMBQIHUNH-INIZCTEOSA-N 456.996 0.614 0 10 JCAE C[C@@H]1CN(C(=O)Cn2cc(NC(=O)c3ccc(N4NC(=O)CCC4=O)cc3)cn2)C[C@@H](C)O1 1545117532 CBFDCTZTCWKXBV-HUUCEWRRSA-N 454.487 0.929 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(Cn2nc(C)cc2C)n1C[C@H]1CCCN1S(C)(=O)=O 1546585179 AFVXCLXXUOXLFU-SJORKVTESA-N 464.596 0.279 0 10 JCAE CCN1CCCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NC(C)C)CC1 1547680852 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C[C@@H]1[C@H](N(C)C)CCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 1559996596 BPPQDKCDGMQYCQ-SJLPKXTDSA-N 452.577 0.315 0 10 JCAE COc1ccc(CNS(C)(=O)=O)cc1NC(=O)N[C@@H]1C[C@@H](C)N(c2cnn(C)c2)C1=O 1562822331 DGFOQAGFAMGULM-MLGOLLRUSA-N 450.521 0.793 0 10 JCAE COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](CC(N)=O)N[C@]21C(=O)Nc2ccc(Br)cc21 1565532528 VEYPKXUHAPDKGR-JUIVLLAYSA-N 465.304 0.081 0 10 JCAE CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N[C@@H](C[S@@](C)=O)c2ccccc2)c1 1565735992 BPSUCSBSGYDASN-RBSBEOHCSA-N 451.570 0.903 0 10 JCAE CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)N[C@H]2CCO[C@H](c3ccncc3)C2)c1 1569215132 CVLZUWYRVXIUGR-YJBOKZPZSA-N 453.542 0.800 0 10 JCAE CC(C)CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCCS1(=O)=O 1606918162 DOUIOMUHRDJGRM-INIZCTEOSA-N 478.641 0.129 0 10 JCAE C[C@@H](Cn1c(C(=O)N2CCCC2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1)N(C)C1CC1 1611477689 FNBAMZQKADGJMK-INIZCTEOSA-N 467.640 0.857 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](NC(=O)C(C)(C)C)C2)n1CCCN1CCOCC1 1611696077 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1155202426 HVCJNGSSZRIKJI-UHFFFAOYSA-N 450.496 0.308 0 10 JCAE C[C@@H]1C[C@H](NC(=O)NC2CCN(S(=O)(=O)C(F)(F)F)CC2)C(=O)N1c1cnn(C)c1 1222582926 FGFXADYEJYHTKR-MFKMUULPSA-N 452.459 0.527 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C4CCCC4)n3CCS(=O)(=O)N(C)C)C[C@H]2C)CC1 1286888472 ZEYVOFXNIADLQM-XLIONFOSSA-N 481.667 0.816 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@H]3CCOC3)n2CC2CCN(CCN(C)C)CC2)CCO1 1286941513 CAGMZTPVCTUAHR-LEWJYISDSA-N 463.627 0.397 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCCC2(C)C)CC1 1288254168 GQMNLLCMKXMDMI-FDDCHVKYSA-N 496.678 0.768 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@@H]2CCS(=O)(=O)C2)n1Cc1cnn2ccccc12 1288779331 BNQAGPXEBKWKLR-DZGCQCFKSA-N 467.577 0.208 0 10 JCAE Cc1nn(C)c2sc(C(=O)N[C@@H](C)C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc12 1290246660 AFEMLYCUBQLTPJ-KBPBESRZSA-N 453.590 0.393 0 10 JCAE CCC1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(=O)NC(C)C)CC2)CC1 1292411464 BXESLQQRPNPAMR-INIZCTEOSA-N 455.629 0.725 0 10 JCAE CCc1nnc(N2CCCN(C(=O)C3CC3)CC2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1293061612 CQPPBPAJQQYGQG-UHFFFAOYSA-N 453.547 0.553 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@@](C)(C(N)=O)C3)n2C[C@H](N2CCOCC2)C(F)(F)F)CCOC1 1296589244 AXCAZZXNPKSWEB-CWFSZBLJSA-N 490.527 0.895 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(=O)COC)CC3)n2C[C@H](C)N(C)C2CC2)CCOC1 1296646898 FXIMZUGUXNFIOY-JTSKRJEESA-N 450.584 0.708 0 10 JCAE CN(C)CC(C)(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](Cn2cccn2)C1 1298075544 FNEBLZPCMUJJJI-MSOLQXFVSA-N 465.624 0.870 0 10 JCAE CN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCOCC1)C1CCC1 1298159338 FOUHBAGSYTZBQB-QGZVFWFLSA-N 456.613 0.711 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(C)CC2)C1 1299021116 BLNJIPKJZKSARM-QRWLVFNGSA-N 454.597 0.764 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(O)c2)C1 1299021609 CPKONNYQDRSKAQ-LAUBAEHRSA-N 478.575 0.327 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2c(Cl)cccc2OC)CCO1 1299144616 HCVDWBPRSGPWTM-SUMWQHHRSA-N 483.978 0.842 0 10 JCAE CNC(=O)NC1CCN(C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Cl)CC1 1299349126 CJIQANNTKNNTLV-MRXNPFEDSA-N 458.968 0.793 0 10 JCAE COCC(=O)N1CCN(c2nnc(CNC(=O)c3cccs3)n2Cc2cc(C)nn2C)CC1 1300899443 HJJJITCOCXILLB-UHFFFAOYSA-N 472.575 0.655 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(c3ncccn3)CC2)C1 1301677114 BUKMPXZHKCSDAM-FUHWJXTLSA-N 491.622 0.263 0 10 JCAE CC(=O)NCC1CCN(c2nnc(C3CC3)n2CCS(=O)(=O)N2CCSCC2)CC1 1301882815 FQDQXABVNUDKJO-UHFFFAOYSA-N 456.638 0.887 0 10 JCAE CC(C)(C)N1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN2CCCS2(=O)=O)CC1 1302194562 GSNDAJJKYJUSKH-INIZCTEOSA-N 453.613 0.575 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CCN(c2nnc(-c3ccccn3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1302243724 DPSVYUKPQWJZTH-VFNWGFHPSA-N 478.575 0.993 0 10 JCAE O=C(Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(N2CCCCC2=O)CC1)NCC(F)F 1303069015 GOWHMMDUUHMQLW-CQSZACIVSA-N 453.494 0.592 0 10 JCAE CC(C)OCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](CN2CCOCC2)C1 1303556050 HDRVDYFQADNGDV-ROUUACIJSA-N 458.629 0.862 0 10 JCAE C[C@@H](CN1CCOCC1)Cn1c([C@H]2CCC(=O)N2)nnc1N(CCS(C)(=O)=O)C1CC1 1303758412 BCRYZEBIAJBPDN-DOTOQJQBSA-N 454.597 0.211 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](Cn3cccn3)C2)n1CCCN1CCCCC1=O 1303867087 FSAMSIINCJAEEI-MSOLQXFVSA-N 494.622 0.393 0 10 JCAE Cc1cccc(CN2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3C[C@@H]3COCCO3)CC2)c1 1304495121 DABSGIFDBYMNEN-AZUAARDMSA-N 478.619 0.934 0 10 JCAE C[C@H](NC(=O)[C@@H](C)N1CCN(C(=O)CN2CCCC2)CC1)c1ccc(S(N)(=O)=O)cc1 1307454622 BWWSJGNVPHQDOH-DLBZAZTESA-N 451.593 0.140 0 10 JCAE CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)N(C)Cc1cn(-c2cccc(Br)c2)nn1 1312987248 ABUWSLCGKDXQJK-GJZGRUSLSA-N 458.338 0.983 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCN(CC(F)(F)F)C2)C1 1314006409 AFLQZOLSUROHFP-KFWWJZLASA-N 493.556 0.631 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(CN3CCCC3=O)n2Cc2ccc(OC)c(O)c2)C1 1314006631 AJYPFZFLPFZVQG-INIZCTEOSA-N 478.575 0.681 0 10 JCAE CCO[C@]1(c2nnc(N(CC)[C@H]3CCS(=O)(=O)C3)n2Cc2ccc(C)n(C)c2=O)CCOC1 1314091653 GYUGLNNJUUMBOG-PGRDOPGGSA-N 479.603 0.999 0 10 JCAE CCOc1ccc(-c2nnc(N3CCO[C@H](C(=O)NC)C3)n2CC2(S(C)(=O)=O)CC2)cc1OC 1314178301 FCXGQXYIZQUKNK-SFHVURJKSA-N 493.586 0.881 0 10 JCAE CN(C1CCN(c2nnc([C@@H]3CCOC3)n2Cc2ccc(C(N)=O)cc2)CC1)S(C)(=O)=O 1314703058 DPPRBZMREYGSAV-QGZVFWFLSA-N 462.576 0.789 0 10 JCAE CN1CCC[C@H]1C(=O)N1CCN(c2nnc(-c3ccccn3)n2CC(=O)NCC(F)F)CC1 1314923182 BSJGRFZGCJVOFA-INIZCTEOSA-N 462.505 0.464 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(-c3nn(C(C)C)c(=O)c4ccccc34)n2CC(=O)N(C)C)CCO1 1315011106 GCBYLWJNBFSVQO-QGZVFWFLSA-N 482.545 0.275 0 10 JCAE COc1ccccc1Cc1nnc(N(C)[C@@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)NC(C)C 1315614372 DLJMEPCSLDAPSK-QGZVFWFLSA-N 485.632 0.829 0 10 JCAE NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC(N3CCCOCC3)CC2)c1 1450965794 FKHVFXUUFBEEKG-UHFFFAOYSA-N 452.577 0.498 0 10 JCAE COC(=O)C[C@H]1CSCCN1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1459767888 AUQYGKOZTMWJNB-INIZCTEOSA-N 457.574 0.627 0 10 JCAE COC(=O)c1cc(NC(=O)CN2CCC[C@@H](N3CCCS3(=O)=O)C2)cc(C(=O)OC)c1 1473437929 HAWLVYPVQYYTGI-QGZVFWFLSA-N 453.517 0.698 0 10 JCAE CCc1ccccc1O[C@@H](C)C(=O)N1CCN(C(=O)N[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1478911247 DXAKMFVMDSMNNH-FUHWJXTLSA-N 452.577 0.904 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCO[C@@H](CNC(C)=O)C2)n1CCC1(O)CCOCC1 1497101067 FISCBYSXCMIBDK-SFHVURJKSA-N 466.583 0.469 0 10 JCAE CC[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN([C@@H](C)C(=O)N2CCCC2)CC1)OC 1497170895 CHAVVWRAGJLWBB-FGTMMUONSA-N 485.655 0.446 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCCCO3)n2CC2(CS(C)(=O)=O)CC2)CC1 1502429541 AONRBGQAYAFEQN-QGZVFWFLSA-N 468.624 0.603 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(NC(C)=O)CC3)n2C[C@@H]2CCCS(=O)(=O)C2)CCOC1 1502682774 DTDATGACLAXUKW-UWJYYQICSA-N 469.608 0.860 0 10 JCAE CN(Cc1ccc([S@@](C)=O)cc1)c1nnc([C@H]2CCC(=O)N2)n1CC1(C(N)=O)CCOCC1 1503475632 ICBXJFKVHICGLV-UAIZEJDJSA-N 474.587 0.885 0 10 JCAE COC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(C)n(C)c2=O)CC1 1503866955 CTGMTYLPMFKYQU-KRWDZBQOSA-N 463.560 0.625 0 10 JCAE COc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)CC(=O)N2CCOCC2)cc1F 1504262380 AJYBFTIRHPWJQM-AWEZNQCLSA-N 484.554 0.379 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2OCCC2(C)C)CC1 1508176303 DTXDOYKKQIFOLJ-OALUTQOASA-N 498.650 0.873 0 10 JCAE CC(C)(C)OC1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1508681002 CGXJQAQEMPMXFQ-FOIQADDNSA-N 455.581 0.563 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](S(C)(=O)=O)C2)n1C[C@@](C)(O)c1ccc(F)cc1 1510198610 DSTHMULTIAIRFW-IYJAJMOOSA-N 489.595 0.558 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(COC)CCOCC2)CCO1 1514157639 FHKVFCKWHSKPJT-QZTJIDSGSA-N 487.623 0.669 0 10 JCAE CNC(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(C(=O)NC2CCCCC2)CC1 1517582194 FMKMEJDEQUGOGW-OAHLLOKOSA-N 483.639 0.690 0 10 JCAE COC(C)(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)c2ccccc2O)CC1 1517726548 DNZFBWUTZHSCQZ-OAHLLOKOSA-N 480.591 0.981 0 10 JCAE COc1cc(OC)cc(-c2nnc(N3CCC(NS(C)(=O)=O)CC3)n2CCC(=O)N(C)C)c1 1518044950 CDGYRHOAQBZVPY-UHFFFAOYSA-N 480.591 0.959 0 10 JCAE COC[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CN(CC(C)C)CCO2)CCO1 1518897015 GLCQQZOYYLAXGE-RBUKOAKNSA-N 450.584 0.723 0 10 JCAE CSC1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN([C@H](C)C(=O)NC3CC3)CC2)CCC1 1519897288 AHBIKJTZPBOVDO-JKSUJKDBSA-N 499.707 0.963 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](c2ccsc2)N(C)C)CC1 1540975083 CYQLQKFHXBBWJA-WMLDXEAASA-N 469.637 0.921 0 10 JCAE CC(C)CN1C[C@@H]2CN(c3nnc(Cc4ccncc4)n3CCNS(C)(=O)=O)CCN2C1=O 1541551507 GMOPEUGDYQLCCY-SFHVURJKSA-N 476.607 0.395 0 10 JCAE C[C@H](C[S@](C)=O)N(C)C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 1546141222 AJTWBEQQXPKADU-ONSXPEOJSA-N 457.574 0.995 0 10 JCAE CCn1cccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2C[C@H](C)O[C@H](C)C2)c1=O 1547625639 IFJLYALONUMCJU-JZXOWHBKSA-N 480.591 0.455 0 10 JCAE CCS(=O)(=O)C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C)CC1 1548303104 FELSXYWHYXKHHO-CABCVRRESA-N 463.626 0.671 0 10 JCAE CN(c1nnc(-c2cnn(C)c2)n1CC1([S@@](C)=O)CC1)C1CCN(S(C)(=O)=O)CC1 1552932257 BFPBXBRCDAZDFZ-GDLZYMKVSA-N 455.610 0.450 0 10 JCAE CN(Cc1ccccc1)C(=O)Cn1c(-c2cnn(C)c2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1554169398 FWXNOFXQTUWPSF-SFHVURJKSA-N 457.560 0.961 0 10 JCAE CNS(=O)(=O)CCn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCS[C@H](C)C1 1554506803 HHEAKUYLXYIWTF-OAHLLOKOSA-N 466.637 0.943 0 10 JCAE CS(=O)(=O)N1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCN2CCCCC2=O)CC1 1555810019 BWWJFNGCRQUXHD-INIZCTEOSA-N 467.596 0.104 0 10 JCAE CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NCC(=O)NCCN2CCOCC2)cc1 1584967640 BLRKKEJGBGVLSC-UHFFFAOYSA-N 454.593 0.217 0 10 JCAE Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2CC(=O)N(C(C)(C)C)C2)cc1C 1587668649 GUFLKXOWRNRHPL-RDJZCZTQSA-N 452.577 0.731 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCC(CN3CCOCC3)CC2)cc1 1596141945 BCBHKPUNWOJZQX-UHFFFAOYSA-N 452.577 0.884 0 10 JCAE CC(=O)NC1CCC(N(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(N3CCOCC3)CC2)CC1 1596372001 ALDLOHZTVHFSLO-IPJUCJBFSA-N 497.666 0.637 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(c3ncc(F)cn3)CC2)n1CC1([S@@](C)=O)CC1 1608571072 BXNQCOREDGMXOW-WJOKGBTCSA-N 450.544 0.583 0 10 JCAE C[C@H](N1CCN(c2nnc(C(=O)N3CCCC3)n2CCCn2cc(CO)nn2)CC1)C(F)(F)F 1611646525 HXRNJJQYDCJMNH-HNNXBMFYSA-N 485.515 0.761 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](CN3CCOCC3)C2)n1CCc1ccccn1 1611686299 DKQRBDKYPXLTFG-QZTJIDSGSA-N 463.608 0.685 0 10 JCAE Cc1cccc(N2CCN(c3nnc(C(=O)NC(C)C)n3C[C@@]3(O)CCS(=O)(=O)C3)CC2)c1C 1612231824 DQURMZOHGGTBOJ-QHCPKHFHSA-N 490.630 0.909 0 10 JCAE CC[C@H](C)[C@](C)(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(=O)OC)CC1 1613113110 ANCLFDIFSFCWMU-HZUJVAHNSA-N 487.623 0.798 0 10 JCAE CCC(O)(CC)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)C)CC1 1613670408 GMKKVAOSLFQLAB-KRWDZBQOSA-N 458.629 0.693 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(-c2ccccc2OC)n1C[C@H]1CCN(S(C)(=O)=O)C1 1614072299 DVOOMDDALDNVFD-RDJZCZTQSA-N 462.576 0.950 0 10 JCAE CCCC(=O)NC[C@@H]1CCCN(c2nnc(C(=O)NC(C)C)n2C[C@@H]2CCS(=O)(=O)C2)C1 1614315643 HNIRTBKUZDXVPV-IRXDYDNUSA-N 468.624 0.984 0 10 JCAE CC[C@H](C)[C@H]1NC(=O)C[C@@H](C(=O)N2CCOCC2)NC(=O)c2ccccc2OCCN(C)C1=O 1615083339 LUDYLAAQYJTKLN-DJPFJPOOSA-N 474.558 0.416 0 10 JCAE COc1cc2ccc1OCCn1cc(nn1)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC2=O 1615696737 QVSGGRZTPHCQMF-PBHICJAKSA-N 458.519 0.645 0 10 JCAE CCN1CCC[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](CC(N)=O)C1 1615808217 FZGQFTLIBMBJDG-RCCFBDPRSA-N 483.639 0.187 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CCC(S(C)(=O)=O)CC2)CC1 1615878806 FMOOQKBMICZCON-SFHVURJKSA-N 483.683 0.703 0 10 JCAE CCOCc1nnc(N2CCC(N(C)S(=O)(=O)CC)CC2)n1Cc1ccc(C(N)=O)nc1 1616796646 FLTQCAWWKCSEAN-UHFFFAOYSA-N 465.580 0.607 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(-c3cnn(C)c3)n2CCNC(=O)C(C)C)CC1 1617358752 GZBDVOOSLZXSSZ-UHFFFAOYSA-N 452.585 0.359 0 10 JCAE CN(C)S(=O)(=O)CCn1c(-c2ccccc2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1617708259 BBKJNLKYARLRNN-UHFFFAOYSA-N 475.619 0.581 0 10 JCAE C[C@@H]1[C@H](NC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)CCS1(=O)=O 1623269192 AMHWUTZLPZIPOF-UKRRQHHQSA-N 460.578 0.471 0 10 JCAE CCN1C(=O)C[C@H](C(=O)N2CCN(S(=O)(=O)N=S(C)(C)=O)CC2)[C@H]1c1cccnc1 1624064890 DMVBNYZYCQXHPK-DOTOQJQBSA-N 457.578 0.108 0 10 JCAE COC(=O)CCN1CCN(C(=O)c2sccc2S(=O)(=O)N2CCC(O)CC2)C[C@@H]1C 1624145313 GJDFDQLJWGGYKW-AWEZNQCLSA-N 459.590 0.603 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N3CC[C@H](C)[S@](=O)CC3)ccc2F)CC1 1625121523 ACBDHORUWBPITB-MLNJSSBLSA-N 459.565 0.662 0 10 JCAE NS(=O)(=O)NC[C@H]1CCCCN1C(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl 1627513316 DJOLJBSRUNALCO-SNVBAGLBSA-N 459.377 0.446 0 10 JCAE CC(C)c1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H]2CCCN(CCCO)C2)cc1 1627864898 BTLIQGRVUKLOSG-SFHLNBCPSA-N 453.605 0.897 0 10 JCAE C[C@H]1CN(C(=O)NCc2ccccc2S(=O)(=O)N2CCN(C)CC2)C[C@@]2(CCOC2)O1 1631534028 BMFNEQWHEUBRQH-LAUBAEHRSA-N 452.577 0.712 0 10 JCAE CC(C)(C)c1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)NC2CC(CO)(CO)C2)cc1 1634395624 ARPMZTDTAXMRGW-SFHVURJKSA-N 454.589 0.767 0 10 JCAE CN1CCC[C@H]1C(=O)N1CCN(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCCO2)CC1 1635206983 BODDYFKQTDJCCV-MSOLQXFVSA-N 453.584 0.960 0 10 JCAE Cc1cc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1S(N)(=O)=O 1635577399 FOQGBVBJEVXKIU-UHFFFAOYSA-N 453.542 0.593 0 10 JCAE O=C([C@@H](CO)NS(=O)(=O)c1ccc(Cl)cc1)N1CCC2(CCC2)S(=O)(=O)CC1 1638138231 HOCFSRXLCDVKNJ-OAHLLOKOSA-N 450.966 0.549 0 10 JCAE O=C1N[C@H](C(=O)NCC2(N3CCOCC3)CCOCC2)CS[C@H]1Cc1ccccc1F 1642330737 GAIWEFITEJVVAR-OALUTQOASA-N 451.564 0.966 0 10 JCAE Cc1nn(C)c(C)c1[C@@H](O)CNC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1 1666984241 CHNPQRHEAJFQAT-INIZCTEOSA-N 451.553 0.369 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(Cc2cccnc2)nnc1N1CCO[C@@H]([C@H]2CCCO2)C1 1692572420 BRFZNZHNOLOOOE-RTBURBONSA-N 464.592 0.976 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)Cc2ccccc2)n1C[C@H]1CCCN1S(C)(=O)=O 1692761772 ATYGWWKOIOQQNI-DOTOQJQBSA-N 470.621 0.949 0 10 JCAE C[C@@]1(C(N)=O)CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCSC(F)(F)F)C1 1692850085 FLHBVLJFTVKGKN-IAQYHMDHSA-N 486.542 0.566 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCNC(=O)CC3)n2CCCN2CCC[C@H]2C(=O)N(C)C)n1 1693429326 GYTCIXLYFRJPBW-IBGZPJMESA-N 471.610 0.409 0 10 JCAE C[C@@H]1CCCN(CCn2c([C@H]3CCC(=O)N3)nnc2N(C)C2CCN(S(C)(=O)=O)CC2)C1 1693679236 AFZFRGFUOAEMRQ-SJLPKXTDSA-N 467.640 0.821 0 10 JCAE C[C@@H]1OCC[C@]1(O)Cn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](CNC(=O)OC(C)(C)C)C1 1693871672 AXVVPUXPVYOCKN-QQMNAOGKSA-N 494.593 0.784 0 10 JCAE CCCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCC[C@@H](COC)C1 1695439474 DSIQZTULHHHFKQ-SJORKVTESA-N 472.612 0.390 0 10 JCAE CCN(C)C(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@H](C(=O)NCC(F)(F)F)C1 1695501583 GUZNOTRRNNJNCA-ZDUSSCGKSA-N 459.473 0.497 0 10 JCAE CCN1CCN([C@H](C)Cn2c(CN3CCCC3=O)nnc2N2C[C@@H](COC)O[C@H](C)C2)CC1 1695872916 FJGAWDSVRVGBRB-AQNXPRMDSA-N 463.627 0.667 0 10 JCAE CCO[C@]1(c2nnc(N3C[C@@H](C)N(CC)C[C@@H]3C)n2CCS(=O)(=O)N(C)C)CCOC1 1696049873 HYOPFFMANBOFGM-FUHIMQAGSA-N 458.629 0.741 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc(-c3cnccn3)n2CC2(O)CCOCC2)CC1 1696485393 FIMJAJVGGHQWLH-UHFFFAOYSA-N 465.580 0.527 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2CCOCC2)C1 1696945684 DWVZYIOMSOBOJQ-SJORKVTESA-N 470.596 0.000 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(C)n(C)c2=O)CC1 1696972184 CKDHKDVZOOIEJN-HNNXBMFYSA-N 479.607 0.296 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C)C2)c1 1697018743 AZBJWGZPJYKTFJ-GDBMZVCRSA-N 469.589 0.362 0 10 JCAE COc1ccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@H](CNC(C)=O)C2)c(OC)n1 1697452925 FNFXNFBICMFPNQ-SJLPKXTDSA-N 492.602 0.993 0 10 JCAE CO[C@H]1COCC[C@H]1Cn1c(C(=O)N2CCCC2)nnc1N1CCC(OCC(N)=O)CC1 1697695116 CGKBCGOBYLIBGO-RDJZCZTQSA-N 450.540 0.036 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(C)(C)N2CCC[C@@H](C)C2)CC1 1697710285 BSVJYEGQLMYRTB-RTBURBONSA-N 496.678 0.986 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2occc2C)C1 1705963630 BOPSHPADPYVJRC-PKOBYXMFSA-N 480.591 0.865 0 10 JCAE CC(C)C(=O)NCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C(C)(C)C)C1 1706244419 CPTOPUUZTVYOMF-IAGOWNOFSA-N 486.639 0.635 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C[C@@H]3CCOC3)CC2)n1Cc1nccn1C(F)F 1706888280 AHJYNXBSSRCVOH-GJZGRUSLSA-N 488.565 0.687 0 10 JCAE Cc1cccc(C(=O)NCCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCn3nc(C)nc3C2)c1 1707571642 FKTLEKNBDIUQSV-HNNXBMFYSA-N 487.590 0.547 0 10 JCAE Cc1nccn1CCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](N2CCCC2=O)C1 1707786648 BYKRHLHWCLKVHC-RDJZCZTQSA-N 464.596 0.685 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CC[C@@H](C(=O)OC)C2)n1CCN1CCN(C(C)=O)CC1 1708718937 DXDJALTWGFLFAC-QGZVFWFLSA-N 463.583 0.360 0 10 JCAE CCN(CCC1CC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1CC 1710138457 HIPZCZJBPXUKHD-MRXNPFEDSA-N 452.585 0.897 0 10 JCAE CCN(CCCn1c(C(=O)N2CCCC2)nnc1N1CCC[C@H](CNC(C)=O)C1)S(C)(=O)=O 1710139690 BPRQJSYMRURRNL-GOSISDBHSA-N 483.639 0.538 0 10 JCAE CCNC(=O)N1CCN(c2nnc(C(=O)NC(CC)CC)n2C[C@H]2CCS(=O)(=O)C2)CC1 1710333760 GFRNNEZSWKFESZ-OAHLLOKOSA-N 469.612 0.483 0 10 JCAE CNC(=O)CC1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CCS(C)(=O)=O)CC1 1711373489 GLSULORSJDDXIR-UHFFFAOYSA-N 487.586 0.589 0 10 JCAE COc1cc(Cn2c(C(=O)NC(C)C)nnc2N2CCC3(CC2)CNC(=O)C3)ccc1OCCO 1711663524 BQINYYBDLOUKRY-UHFFFAOYSA-N 486.573 0.951 0 10 JCAE COC[C@@H]1CN(c2nnc(-c3cc(OC)cc(OC)c3)n2CCN2CCCS2(=O)=O)CCO1 1712282370 BLMUJDVBODGMHP-IBGZPJMESA-N 481.575 0.849 0 10 JCAE CC(=O)N1CCN(CCn2c(-c3cnn(C)c3)nnc2N2CCN(C(=O)OC(C)(C)C)CC2)CC1 1722796880 FEXIATPNDSEAPK-UHFFFAOYSA-N 487.609 0.900 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC([C@H]3CCOC3)CC2)n1CC1(CS(C)(=O)=O)CC1 1723927505 FHGIDAINPOMOJV-RDJZCZTQSA-N 489.664 0.966 0 10 JCAE CCc1nnc(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)n1Cc1cnn(CCOC)c1 1727583788 DDXMDIGPWLPYLP-GOSISDBHSA-N 467.596 0.363 0 10 JCAE CCc1nnc(N2CCN(C(=O)N3CCOCC3)CC2)n1CC1(S(C)(=O)=O)CCCC1 1727599915 GWLQBHSCOYMBMI-UHFFFAOYSA-N 454.597 0.772 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@]1(O)CCN(C)C1 1727647952 BTIZMNHGDRZLPX-UTKZUKDTSA-N 462.576 0.130 0 10 JCAE CC[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(S(C)(=O)=O)cc2)CCO1 1727782460 HYBFRPAMODYLKJ-HOCLYGCPSA-N 471.605 0.955 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H](C)N2CCOCC2)CC1 1728401131 FMHCVOKHAXWMHM-IBGZPJMESA-N 478.642 0.127 0 10 JCAE CCOC1CC(O)(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC(N3CCCC3=O)CC2)C1 1728935805 BGIYWUKUPNXSDB-FPPRHVDESA-N 484.623 0.410 0 10 JCAE Cn1nc2c(cc1=O)CN(c1nnc(CC(C)(C)C)n1C[C@H]1CCN(S(C)(=O)=O)C1)CC2 1729603136 CQPMJAFDAJRGSC-HNNXBMFYSA-N 463.608 0.805 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(Cc3ccccn3)n2CCCN2C[C@@H](C)O[C@H](C)C2)CCO1 1729685586 AUKHSQSPWGQSEX-GGPKGHCWSA-N 457.579 0.714 0 10 JCAE COC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CCCN2CCC[C@H]2C(=O)N(C)C)CC1 1729777371 CUEAKSSECNAPQM-IBGZPJMESA-N 489.621 0.733 0 10 JCAE COc1ccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)C2CCN(S(C)(=O)=O)CC2)cn1 1730157857 FRTSZBFCIXHXKN-INIZCTEOSA-N 463.564 0.541 0 10 JCAE COc1ccc(O[C@H](C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)NC[C@H]3C2)cc1 1730182530 DTNIRZXACCSUGU-PMPSAXMXSA-N 493.590 0.578 0 10 JCAE 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NS(=O)(=O)c1cccc(N2C[C@H](C(=O)N3CCN(C(=O)c4ccccn4)CC3)CC2=O)c1 1136423438 IEAVIJSDHGISCQ-OAHLLOKOSA-N 457.512 0.067 0 10 JCAE C[C@]1(C(=O)NCCS(=O)(=O)C2CCOCC2)C[C@H](O)CN1C(=O)OCc1ccccc1 1141127119 HNHCQHYFRJIZDO-LAUBAEHRSA-N 454.545 0.859 0 10 JCAE CNS(=O)(=O)[C@H]1CCCN(C(=O)c2cccc(NC(=O)CSc3nncn3C)c2)C1 1146409525 AZIQKALLFGPPJO-HNNXBMFYSA-N 452.562 0.700 0 10 JCAE Cc1c(C(=O)Nc2cccc(C(=O)N3CCC(O)CC3)c2)cnc2c1c(=O)n(C)c(=O)n2C 1153277835 GIBUUYCOUXKFPY-UHFFFAOYSA-N 451.483 0.790 0 10 JCAE CC(=O)N1CCN(CCn2c(C(=O)NC(C)C)nnc2N2CCc3c(ccnc3O)C2)CC1 1286888766 FESSNCCRNMCAGX-UHFFFAOYSA-N 456.551 0.244 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2ccco2)C1 1286925356 DNILFRCXCCSBQU-DLBZAZTESA-N 478.575 0.556 0 10 JCAE CC(C)(C)c1nnc(N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)n1CCNS(C)(=O)=O 1287004207 FXIBGDHYZZIIHN-INIZCTEOSA-N 476.669 0.956 0 10 JCAE CC(C)C[C@@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1)N(C)C 1287331619 GSJMMVUFRCGDJI-IRXDYDNUSA-N 476.669 0.156 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)n1C[C@H]1CCCS1 1288134497 HWXYZMGZAKHBHO-IAGOWNOFSA-N 486.664 0.943 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(c2nnc([C@H]3CCOC3)n2C[C@]2(O)CCSC2)CC1 1288415249 FALGBERDYHMUDE-FXAWDEMLSA-N 489.664 0.527 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cccc(F)c3)C(=O)C2)n1CC1(O)CCC1 1288858766 IDNVFVSASCSMAN-AWEZNQCLSA-N 466.539 0.796 0 10 JCAE Cc1nn(C)c2sc(C(=O)N[C@@H](C)C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc12 1290246668 AFEMLYCUBQLTPJ-UONOGXRCSA-N 453.590 0.393 0 10 JCAE Cc1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@@H](N3CCCC3=O)C2)n(C)n1 1290562060 AMZHEIUFVGBHKA-LSDHHAIUSA-N 450.569 0.180 0 10 JCAE O=C(Nc1cccnc1)c1ccc(CNC(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)cc1 1293658609 COANSFVPEFMWPT-PKOBYXMFSA-N 456.524 0.986 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(COc3ccccc3F)n2CC(=O)N2CCOCC2)C1 1296348194 HNBCMCBTUKCTAY-MRXNPFEDSA-N 496.565 0.373 0 10 JCAE CCOCc1nnc(N2CCC(CC(=O)N3CCN(CC)CC3)CC2)n1Cc1nncn1C 1297143690 GAGGYLBMPAYQDS-UHFFFAOYSA-N 459.599 0.762 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCSC2)CC1 1299172954 HVSNXVOSQYPXNY-HNAYVOBHSA-N 457.622 0.401 0 10 JCAE CNC(=O)CCn1c(CC(C)C)nnc1N1CCN(S(=O)(=O)c2csc(C)n2)CC1 1299250686 FXCSVFDSNZCHBA-UHFFFAOYSA-N 455.610 0.889 0 10 JCAE COCC(=O)N1CCN(c2nnc(-c3cc(OC)c(OC)c(OC)c3)n2CC(=O)N(C)C)CC1 1300880073 HICBJKLCWHEIPA-UHFFFAOYSA-N 476.534 0.354 0 10 JCAE COCCN(Cc1ccco1)c1nnc(C(=O)NC(C)C)n1CC1(O)CCS(=O)(=O)CC1 1301787278 BKPRCBCXULVHEX-UHFFFAOYSA-N 469.564 0.602 0 10 JCAE CS(=O)(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCCO[C@@H](c2ccccc2)C1 1302500057 DGQXQRKGBUDSDH-ZWKOTPCHSA-N 483.616 0.697 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1C[C@H]1CCCN1CCCO 1303399971 HQCPDLAHDODEHZ-UXHICEINSA-N 490.653 0.006 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(=O)N3CCCCC3)CC2)n1C[C@H]1CCOC1 1303864639 FDTRSVSMBDRNPX-QZTJIDSGSA-N 483.639 0.059 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)N(C)C[C@H]3C2)n1C[C@@H](C)N(C)c1ccccc1 1303865906 FHORHAAXSIQKHW-AOIWGVFYSA-N 490.634 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1303828430 AEMQHBCYTWKKIY-CQSZACIVSA-N 485.636 0.583 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](S(C)(=O)=O)C2)n1C[C@]1(C)CCCS1 1303841495 HVKQCUQIGNMGAO-ZENOOKHLSA-N 451.640 0.797 0 10 JCAE Cc1cccc(OCCn2c([C@@H]3CCC(=O)N3)nnc2N2CCN(CC(=O)N(C)C)CC2)c1 1304517246 CDBHPPBUXIXNOI-IBGZPJMESA-N 455.563 0.827 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC(C(N)=O)CC3)n2CCN2CCN(C)C(C)(C)C2)n1 1304749597 HTDZEHWQNBHQCR-UHFFFAOYSA-N 457.627 0.867 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N(C)C2CCCCC2)C1 1314988920 HMWBIVIFGSJMEG-IRXDYDNUSA-N 480.635 0.934 0 10 JCAE CNS(=O)(=O)CCn1c(COc2ccccc2F)nnc1N1CCn2nc(C)nc2C1 1315071453 HKOVBWZYTPEVKU-UHFFFAOYSA-N 450.500 0.466 0 10 JCAE CC(C)N(C)C(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)N(C)C)CC1 1360671315 DOMDSFWNZDTOCW-CQSZACIVSA-N 457.601 0.060 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 1459604777 ANXRXJXBHXTZDX-UHFFFAOYSA-N 456.584 0.847 0 10 JCAE CCCN(C(=O)[C@@H](C)N(C)CC(=O)N1CCC(C(=O)OCC)CC1)[C@H]1CCS(=O)(=O)C1 1473140250 HDFQPSXGFJFIOC-AEFFLSMTSA-N 459.609 0.534 0 10 JCAE Cc1ccc(NC(=O)C2CCN(c3nnc([C@@H]4CCOC4)n3CCNS(C)(=O)=O)CC2)nc1 1492279830 BDUTVYIABMFFGK-QGZVFWFLSA-N 477.591 0.890 0 10 JCAE CCN(C1CCN(c2nnc(C(C)(C)C)n2C[C@]2(O)CCS(=O)(=O)C2)CC1)S(C)(=O)=O 1501680457 FPUPOLPUJIQMOT-LJQANCHMSA-N 477.653 0.376 0 10 JCAE CN(C)C(=O)CCn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1503369651 HAVHJYWSNQKEBB-AWEZNQCLSA-N 473.559 0.294 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@H]2CCC(=O)N2)n1Cc1ccccc1CN1CC[C@H](O)C1 1503715166 HVWIDUZXWUGZIE-LSTHTHJFSA-N 469.590 0.662 0 10 JCAE COc1ccc(OCCN(C)c2nnc(CN3CCCC3=O)n2CC(=O)N2CCOCC2)cc1 1504317026 GKXIEAWPCMPHER-UHFFFAOYSA-N 472.546 0.783 0 10 JCAE COCC(=O)N1CCN(c2nnc(-c3ccc(OC)c(OC)c3)n2CCN2CCOC[C@H]2C)CC1 1504531320 IBJHLIXFIDSFIX-GOSISDBHSA-N 488.589 0.978 0 10 JCAE COC[C@H]1CCN(c2nnc(C(=O)NC(C)C)n2CCc2ccc(S(N)(=O)=O)cc2)C1 1504686882 DYNINHZTHRGGSQ-INIZCTEOSA-N 450.565 0.779 0 10 JCAE CSC1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](S(C)(=O)=O)C2)CCOCC1 1505186211 AJGGKRWIHOMZSU-KGLIPLIRSA-N 481.666 0.424 0 10 JCAE CC(C)C(=O)NCCn1c(CN2CCCC2=O)nnc1N1CCC[C@H](CN(C)S(C)(=O)=O)C1 1508826653 HROHFAZXWYFGAA-QGZVFWFLSA-N 483.639 0.281 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1C[C@H](C)O[C@@]2(CCCOC2)C1 1509783674 FGURXGPFFZTQHI-QKLQHJQFSA-N 457.597 0.884 0 10 JCAE Cc1nccn1CCn1c(CN2CCCC2=O)nnc1N1CCC[C@@H](CN(C)S(C)(=O)=O)C1 1511620580 HIJNESMCMUZXLF-SFHVURJKSA-N 478.623 0.713 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCSCC2)CC1 1517525716 GHOVHPCCFYYCOF-INIZCTEOSA-N 456.638 0.191 0 10 JCAE CNC(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(CC(=O)NC2CCC(C)CC2)CC1 1517592754 DYSUUZSONVSJJG-UHFFFAOYSA-N 471.610 0.632 0 10 JCAE O=C1CN(c2nnc(CNC(=O)c3cccs3)n2CCNC(=O)c2cccs2)CCN1 1521514836 DAPLCBXIAUDJQY-UHFFFAOYSA-N 459.557 0.697 0 10 JCAE C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H](CC(N)=O)C3CCOCC3)c2)C[C@@H](C)O1 1524661457 GZLMDJJSGITAAK-SPYBWZPUSA-N 453.561 0.885 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1540931446 CTWQTVQFDCTEPK-HOTGVXAUSA-N 473.621 0.062 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccccc2-n2ccnc2)CC1 1540975275 FLPCOCOTLOPNTF-MRXNPFEDSA-N 472.575 0.791 0 10 JCAE CC(C)N1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCOCC2)CC1 1541624227 CUCNUXOKMGSKJT-SFHVURJKSA-N 486.639 0.073 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(OCC(N)=O)CC2)n1Cc1cc(F)ccc1F 1541928548 COZXKOUMVAMFGL-LBPRGKRZSA-N 472.518 0.686 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCOCC3(CCC3)C2)n1C[C@@H](C)N1CCOCC1 1541948967 HCBGIHYSTOOWEU-SJORKVTESA-N 456.613 0.616 0 10 JCAE C[C@H]1CN(C(C)(C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC[C@H](C(N)=O)C2)C[C@@H](C)O1 1544533565 GUYNBIUBDOKFAC-YVSFHVDLSA-N 485.655 0.478 0 10 JCAE CCCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCOCC1 1547111868 CIKISACPJYEJFZ-KRWDZBQOSA-N 458.629 0.958 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc(-c3cnccn3)n2C[C@H]2CCOC[C@H]2OC)CC1 1547416036 DONQJROBKNRGNA-UYAOXDASSA-N 472.594 0.777 0 10 JCAE CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(CO)c2)C[C@H]1C 1547716348 CTNOOFMXYSDKSA-XLIONFOSSA-N 478.619 0.682 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)COC)CC1 1547774693 GIPZRWUKXDIHGB-MRXNPFEDSA-N 487.627 0.135 0 10 JCAE CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(CC(=O)N2CCCCCC2)CC1 1548317957 HGYPFBRQCJAUDD-UHFFFAOYSA-N 492.650 0.638 0 10 JCAE CCS(=O)(=O)CCn1c(COc2ccc(OC)cc2)nnc1N1CCS(=O)(=O)CC1 1548321750 CZGCXHXMWSJISR-UHFFFAOYSA-N 458.562 0.535 0 10 JCAE CN(CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1)C1CCCC1 1554293238 HRKSQUCLZMFRDZ-KRWDZBQOSA-N 474.653 0.054 0 10 JCAE CNC(=O)CCCN(C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@@H]1COCCO1 1554461124 FARGNOLVQUMONE-QGZVFWFLSA-N 480.591 0.573 0 10 JCAE COC[C@@H](Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)c2ccc(O)cc2)CC1)OC 1555253386 HGRYTRXEOJICFR-QZTJIDSGSA-N 458.519 0.559 0 10 JCAE COCc1ccc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@H](C(N)=O)C2)cc1 1555310964 CWJREKUETNYXDD-RTBURBONSA-N 492.602 0.507 0 10 JCAE COCC[C@@](C)(O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1555428458 DFDSCJLRSZLFCY-YLJYHZDGSA-N 454.597 0.941 0 10 JCAE CS(=O)(=O)NC1CCN(c2nnc(-c3cccnc3)n2C[C@@H]2CCCCS2(=O)=O)CC1 1555812764 HBPSRYAIVMUJIR-KRWDZBQOSA-N 468.605 0.825 0 10 JCAE O=C(Cn1c(Cc2cccnc2)nnc1N1CCS(=O)(=O)CC1)NCCc1ccccc1 1556014611 HIVVHZKUZJLCPJ-UHFFFAOYSA-N 454.556 0.858 0 10 JCAE COc1cccc([S@](=O)CC(=O)N2CCC(NS(=O)(=O)NCC(F)(F)F)CC2)c1 1556264355 FCBAXHGCUFNPRZ-MUUNZHRXSA-N 457.496 0.780 0 10 JCAE CC(=O)N1CCc2cc(S(=O)(=O)N3CCC[C@@H](CNS(N)(=O)=O)C3)c(Cl)cc21 1561428495 NPSBWDIIXQHIGP-LBPRGKRZSA-N 450.970 0.443 0 10 JCAE CS(=O)(=O)N1CCC(CNC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCC2)CC1 1564499547 GZMGKOIXZJZJHZ-IBGZPJMESA-N 452.577 0.427 0 10 JCAE CCCS(=O)(=O)N1CCC(NC(=O)N2CCN(c3nc(N)nc(C4CC4)n3)CC2)CC1 1565384119 BFJXEPQMXZXSJR-UHFFFAOYSA-N 452.585 0.367 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2C[C@@H]3CCC[C@H](C2)C3O)C1 1596042458 IYAMBVLPPRDPOA-TUHMIAJYSA-N 468.624 0.744 0 10 JCAE CC(C)(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)N2CCCCCC2)CC1 1597839629 CJWLMMAHRSNTGQ-SFHVURJKSA-N 482.651 0.476 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(N3CCNC3=O)CC2)n1CCN1CCCCC1 1611688833 GKVPHQRQMNPOPI-MRXNPFEDSA-N 468.628 0.368 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)NC(C)(C)C)CC2)n1CCN1CCCC1 1611704473 BUDKZVWMAWWYJR-INIZCTEOSA-N 470.644 0.614 0 10 JCAE CCc1nc(CCn2c(C(=O)N3CCCC3)nnc2N2CCN(CC(=O)NC(C)C)CC2)no1 1613866159 GFPGNVYFCKQRLQ-UHFFFAOYSA-N 473.582 0.349 0 10 JCAE CCc1nnc(N2CCN(C(=O)Cn3cnnn3)CC2)n1Cc1ccc(C(=O)N(CC)CC)cc1 1614018011 ALDXDLKJISQEMI-UHFFFAOYSA-N 480.577 0.706 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N(C)C2CCN(S(C)(=O)=O)CC2)CC1 1615841649 DOYUEVVMBGYQLF-IEBWSBKVSA-N 496.682 0.115 0 10 JCAE CNS(=O)(=O)CCn1c(Cn2ccc3ccccc32)nnc1N1CCC[C@@H](NC(C)=O)C1 1618846255 GPDAOVDCVLPAHW-GOSISDBHSA-N 459.576 0.935 0 10 JCAE CO[C@H](C)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCN(CC(=O)N(C)C)CC1 1618939904 AMCIPNOVGOUMSM-MRXNPFEDSA-N 468.562 0.437 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2CCCSC2)CC1 1619549546 HBKMCHMATLSFHD-CVEARBPZSA-N 457.622 0.618 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)c1 1623961869 FDRZIMOXXLWMAF-VAMGGRTRSA-N 453.561 0.669 0 10 JCAE CS(=O)(=O)N1CC(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)C1 1628351517 FGYASTIJRIJYPJ-UHFFFAOYSA-N 456.373 0.718 0 10 JCAE O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1629153942 AFCTXVMNSHGCMA-FUHWJXTLSA-N 459.478 0.024 0 10 JCAE CO[C@@H](CNC(=O)OC(C)(C)C)CC(=O)N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1 1631105045 GIVITLPYSUYLJB-OAHLLOKOSA-N 459.569 0.491 0 10 JCAE COC(=O)CN1CCN(C(=O)c2sccc2S(=O)(=O)N2CCCC[C@H]2CCO)CC1 1641671092 HUJXADDCYSPRNJ-HNNXBMFYSA-N 459.590 0.605 0 10 JCAE COC(=O)[C@@H]1CCN(S(=O)(=O)c2cc3c(cc2OC)CCCNC3=O)[C@@H](C(=O)OC)C1 1654717177 BDDKSEVGDPIZIA-UKRRQHHQSA-N 454.501 0.487 0 10 JCAE CN1CC[C@@H](N2CCC(NS(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)C1=O 1669996515 DEUQKVYDKVZOGC-GOSISDBHSA-N 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CC(C)(Cn1c(CN2CCCC2=O)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1)N1CCOCC1 1541242394 FMJIZVWDQBIGBY-GOSISDBHSA-N 497.666 0.277 0 10 JCAE CC1(C)CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCSC2)CC(C)(C)O1 1542009865 CKNUXZYJSOZXIV-YWZLYKJASA-N 489.664 0.873 0 10 JCAE Cc1noc(C)c1CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)CC[C@H]2C1 1543379850 CJXYFBXCOYOIHO-ZFWWWQNUSA-N 451.553 0.547 0 10 JCAE CC[C@H](C)[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(OCC(N)=O)CC1)OC 1545295936 BZMCYTMSAMDGCD-ZOBUZTSGSA-N 457.597 0.712 0 10 JCAE CC[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(=O)NC(C)C)N1CCCC1 1545991982 CQTHTVZZWBLVSK-MSOLQXFVSA-N 485.655 0.446 0 10 JCAE CCO[C@@]1(c2nnc(N3CC[C@H](C(=O)NCC(F)(F)F)C3)n2CCNC(=O)C2CC2)CCOC1 1547882930 AZRNYQDBOOLCKK-YWZLYKJASA-N 488.511 0.961 0 10 JCAE CCOCc1nnc(N2CCCN(CC(=O)N3CCCC3)CC2)n1CC1CCS(=O)(=O)CC1 1548162715 GNAITRBKKKERCG-UHFFFAOYSA-N 482.651 0.774 0 10 JCAE Cc1nn(C2CCOCC2)c2ncc(S(=O)(=O)N3CCCC[C@@H]3CS(N)(=O)=O)cc12 1561834539 HKWDGNREPCIZGL-OAHLLOKOSA-N 457.578 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JCAE CNC(=O)CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCn1cnc2ccccc21 1554473504 BMVJAVOCKBYEHK-SFHVURJKSA-N 490.590 0.233 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cc(Br)c[nH]2)nnc1N1CCO[C@@]2(CCO[C@@H]2C)C1 1554501747 BFVCMAMIWWTMHP-PXAZEXFGSA-N 489.396 0.969 0 10 JCAE COc1cccc(-c2nnc(N3CCN4C(=O)OC[C@H]4C3)n2CCS(=O)(=O)N(C)C)c1 1555011529 HNVWTRYYCLVZOB-OAHLLOKOSA-N 450.521 0.486 0 10 JCAE COCC(=O)NC1CCN(c2nnc(-c3cc(Br)c[nH]3)n2Cc2cnnn2C)CC1 1555205942 GQVQBMWGDTUJDW-UHFFFAOYSA-N 478.355 0.944 0 10 JCAE COCc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@H](C(N)=O)C2)cc1 1555310962 CWJREKUETNYXDD-OALUTQOASA-N 492.602 0.507 0 10 JCAE COC[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)N2CCOCC2)C1 1555369036 DGBIQHHOYRMZFB-ZWKOTPCHSA-N 486.639 0.195 0 10 JCAE CNC(=O)[C@@H]1CCCCN1CC(=O)N1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 1559652237 GZZYUUNHOAFYOY-IBGZPJMESA-N 450.561 0.323 0 10 JCAE CC(=O)Nc1ccc(OC[C@H](O)CN(C(=O)NCC2CN(S(C)(=O)=O)C2)C(C)C)cc1 1564625005 BAQNOAHIKLAMLV-GOSISDBHSA-N 456.565 0.696 0 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COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 257514885 PQCIBORQLVRFMR-TXZRGUEPSA-N 450.440 0.101 0 10 JCAE NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 504108533 NIFBNRWDNNIMEZ-BCJZVPSXSA-N 482.880 0.865 0 10 JCAE biogenic O=C(NCCCN1CCCS1(=O)=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1 586595688 YPZSVGCTPQIVMZ-UHFFFAOYSA-N 470.577 0.004 0 10 JCAE O=C(NCCCCN1CCN(c2ncccn2)CC1)C(=O)Nc1cccc(N2CCOCC2)c1 591751579 ASUQQKXXFCKUNE-UHFFFAOYSA-N 467.574 0.970 0 10 JCAE O=C1O[C@]2(c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3O[C@@H]3C=C(O)C=C[C@@H]32)c2ccccc21 1082873598 DCNBFPKCXJBNJG-ZMNZIRDYSA-N 496.468 0.668 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C)[C@@H]3CCN4CCO[C@H]3C4)c2)CC1 1129172965 IRLMPYOFLUUOSA-UXHICEINSA-N 450.561 0.085 0 10 JCAE CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](CO)CN3CCOCC3)CC2)cc1 1138758731 DIGPGBXACCYQCL-SFHVURJKSA-N 455.577 0.295 0 10 JCAE CC1(C)Cc2cc(S(=O)(=O)N3CCN(S(=O)(=O)N=S(C)(C)=O)CC3)ccc2O1 1190302441 GJQNEODCGDHSNN-UHFFFAOYSA-N 451.592 0.679 0 10 JCAE Cc1cc(NC(=O)CN2CCN(C(=O)NCCN3Cc4ccccc4OCC3=O)CC2)no1 1255283882 AAYIJRJWACBDAP-UHFFFAOYSA-N 456.503 0.670 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C)n3CCCN3CCC[C@H]3C(=O)N(C)C)C[C@@H]2C)CC1 1286887282 QFZBTXDVPPPZML-YUXAGFNASA-N 474.654 0.518 0 10 JCAE COc1ccc([C@@H](CNC(=O)[C@@H]2CC(=O)N(c3cnn(C)c3)C2)N2CCOCC2)cc1OC 1290547011 IAAJTINOZLZJNB-IEBWSBKVSA-N 457.531 0.980 0 10 JCAE C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2Cc2cnnn2C)C[C@H]1NC(=O)OC(C)(C)C 1291275858 ASHJTHIINVWUAX-GDBMZVCRSA-N 459.555 0.927 0 10 JCAE C[C@@H]1COCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN(C)C1CCCC1 1291303959 DIXDPIKFVULGIC-AEFFLSMTSA-N 456.613 0.711 0 10 JCAE CC[C@H](C)N(C)CCn1c(CN2CCCC2=O)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1291783064 IBHSETFHBUJKKN-KRWDZBQOSA-N 469.656 0.991 0 10 JCAE CCN(CC)C(=O)CN1CCCN(c2nnc(-c3ccccc3)n2Cc2nnn(C)n2)CC1 1295326931 HBJHXJWUAQHKBL-UHFFFAOYSA-N 452.567 0.897 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC(N(C)C(C)=O)CC2)CC1 1296129552 ALPMEYYARAUHNV-YLJYHZDGSA-N 460.627 0.702 0 10 JCAE CNS(=O)(=O)c1ccc(Br)c(C(=O)N2CC(n3cc(C(=O)OC)nn3)C2)c1 1296188398 AETWFIFFPMBXIM-UHFFFAOYSA-N 458.294 0.432 0 10 JCAE Cn1cc(-c2nnc(N3CCCC[C@H](S(C)(=O)=O)C3)n2CCC(=O)N2CCOCC2)cn1 1298816111 AFNAJIJGDHNUBN-KRWDZBQOSA-N 465.580 0.331 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(S(C)(=O)=O)CCC1 1299191344 BQQRWFUTEYPFJU-CQSZACIVSA-N 461.610 0.110 0 10 JCAE CNC(=O)CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](c1cccs1)N(C)C 1299218494 BAWUBTDSXGSKFI-HOTGVXAUSA-N 499.663 0.548 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2CCN(C(C)=O)CC2)CC1 1300910237 DQXKKLRTXRTDFK-SFHVURJKSA-N 496.634 0.170 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCOC[C@H]2CCCO2)[C@H](C)C1 1301715920 VZCKTXNNEBGCAO-SOLBZPMBSA-N 472.612 0.531 0 10 JCAE CSC1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C)C(=O)[C@H]2C)CCN(C)CC1 1302600257 HHAWIPPICWKEBS-HUUCEWRRSA-N 473.669 0.383 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N(C)CCN1CCOC(C)(C)C1 1303471638 HPSQEWQZYXDMKI-MRXNPFEDSA-N 471.628 0.104 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(Cn3cncn3)CC2)n1C[C@@]1(O)CCC[C@@H]1C 1303833599 IFKHCAOUCGLHNO-FTRWYGJKSA-N 466.612 0.948 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCOC[C@H]2C)n1CCc1ccc(S(C)(=O)=O)cc1 1303870447 FZGBXLGMOHCTDM-CABCVRRESA-N 471.605 0.760 0 10 JCAE COC(=O)c1ccc(S(=O)(=O)NC2CCN(S(=O)(=O)C3CCOCC3)CC2)s1 1309204883 DIHGADOAISEWFE-UHFFFAOYSA-N 452.576 0.786 0 10 JCAE COC(=O)Cc1ccc(S(=O)(=O)NC[C@@H](O)CS(=O)(=O)c2cccs2)cc1F 1309335180 DHEJTIHLFOXOOE-GFCCVEGCSA-N 451.519 0.716 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2occc2C)CC1 1313646250 GEBJNGLMFCPKCP-QGZVFWFLSA-N 481.623 0.828 0 10 JCAE CCN1CCN(C[C@@H](C)Cn2c(-c3cnn(C)c3)nnc2N2CCC[C@H](S(C)(=O)=O)C2)CC1 1313952517 FTLDXUYRNFLGRJ-QUCCMNQESA-N 478.667 0.966 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(Cc3cccnc3)n2C[C@@H](C)N2CCN(CC)CC2)C1 1314005768 BEYGIIFXOQECQT-TZIWHRDSSA-N 490.678 0.808 0 10 JCAE CCOc1cccc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@](C)(C(N)=O)C2)c1 1314208848 FGTNHAOGTCAJDF-XMSQKQJNSA-N 492.602 0.760 0 10 JCAE CCS(=O)(=O)CCn1c(-c2cccc(C)n2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1314533209 FZTBVYCBXJOWQS-UHFFFAOYSA-N 461.592 0.484 0 10 JCAE CN1CCN(CCn2c(C(=O)Nc3ccccn3)nnc2N2CCC[C@H](C(N)=O)C2)CC1(C)C 1314930173 CGNABLXJYKHYFB-KRWDZBQOSA-N 469.594 0.653 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCc2ccccc2F)CCO1 1315005125 CYKOGVSYOVQYGV-WMLDXEAASA-N 468.555 0.611 0 10 JCAE COC[C@@H]1CN(c2nnc(-c3ccccn3)n2CC2(O)CCS(=O)(=O)CC2)C[C@@H](C)O1 1315928093 BMTSPWFKVAXCRS-CVEARBPZSA-N 451.549 0.520 0 10 JCAE CS(=O)(=O)[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC(=O)Nc2ccccc2)C1 1316342306 GGOBOBAIQAABIY-RDJZCZTQSA-N 481.600 0.832 0 10 JCAE CS(=O)(=O)NCCn1c(C(=O)N2CCCC2)nnc1N1CCC[C@@H](Oc2ncccc2F)C1 1316359424 GXIRXNVIYNFXRU-OAHLLOKOSA-N 481.554 0.645 0 10 JCAE O=C1CCN(c2nnc(-c3cccc(OC(F)F)c3)n2CCN2CCCS2(=O)=O)CCN1 1316571602 GDFADRGJOFOFLA-UHFFFAOYSA-N 470.502 0.908 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1C[C@@]1(O)CCN(C)C1 1360233254 HPYNQJOXIQUTGO-HSZRJFAPSA-N 473.553 0.584 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(OC[C@@H]3CCOC3)CC2)n1CC1([S@@](C)=O)CC1 1360684415 AJJUIAOAZGNVOR-ADKURLETSA-N 489.664 0.821 0 10 JCAE C[C@]1(C(N)=O)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2ccc(F)cc2)C1 1360796844 FJLKSTIMQPOSQI-UWJYYQICSA-N 480.566 0.695 0 10 JCAE COc1ccc(C(=O)N[C@@H]2CCCN(CC(N)=O)C2)cc1S(=O)(=O)N1CCCCCC1 1443534851 HWFVYVBHULWIKE-QGZVFWFLSA-N 452.577 0.939 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@@H]1CCCN(CC(F)(F)F)C1=O 1446390573 HZTIUSHTKLKMBB-NWDGAFQWSA-N 459.487 0.984 0 10 JCAE COc1ccc(S(=O)(=O)NCCC(=O)NC2CCN([C@@H]3CCOC3=O)CC2)cc1OC 1466301517 AWBMIVSBZVRGAG-MRXNPFEDSA-N 455.533 0.268 0 10 JCAE Cn1nc(Br)c2c(=O)n(CC(=O)N3CCC[C@H](NC4CCOCC4)C3)cnc21 1471635667 AOFIFYPBNTYIGO-ZDUSSCGKSA-N 453.341 0.652 0 10 JCAE C[C@@H](C(=O)N1CCCC1)N1CCN(CC(=O)Nc2cc(S(N)(=O)=O)ccc2Cl)CC1 1473223850 IDHXDJQMOSOFNR-AWEZNQCLSA-N 457.984 0.554 0 10 JCAE CN(C)C(=O)Cn1cc(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cn1 1476194323 FALPTUNJZIWZNG-UHFFFAOYSA-N 456.475 0.788 0 10 JCAE CCCN1CCC[C@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC2(CC1)CNC(=O)C2 1501040120 FDHZFDZUZGYQNH-SJORKVTESA-N 467.640 0.869 0 10 JCAE CNS(=O)(=O)CCn1c(C2CCN(c3ncccn3)CC2)nnc1N1CC[C@@H](CCOC)C1 1503839549 CTMHRSFJXDOSDF-KRWDZBQOSA-N 478.623 0.864 0 10 JCAE Cc1cc([C@](C)(O)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)CC[C@H]3C2)c(C)o1 1510540811 BTFOMZUQRMTMIR-WDUKFBBWSA-N 480.591 0.817 0 10 JCAE C[C@@H]1CN(CCCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@@](C)(C(N)=O)C2)CCCO1 1512514236 GSWCYBZPMGDUIZ-JXXFODFXSA-N 471.628 0.091 0 10 JCAE CCN1CCN([C@H]2CCN(c3nnc(C(=O)N4CCCC4)n3CCC(=O)NC(C)C)C2)CC1 1515925405 GUKOQQAOFPRVIV-IBGZPJMESA-N 460.627 0.645 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3cnccn3)n2Cc2cccnc2OCC)CC1 1515996114 AJEVSPKSBIDFCM-UHFFFAOYSA-N 451.535 0.835 0 10 JCAE CO[C@]1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC[C@@H](N3CCCC3)C2)CCOC1 1517924983 FPZAWZHODAKGET-HLIPFELVSA-N 456.613 0.758 0 10 JCAE COc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCOCC2)cc1OC 1518280354 DFXPFXDRHCMNMR-SFHVURJKSA-N 467.548 0.513 0 10 JCAE COC[C@H](Cn1c(-c2cccn2C)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1)OC 1518734513 CGALTAQHDYENBZ-ZWKOTPCHSA-N 482.607 0.576 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3cc(Br)cn3C)n2CCNS(C)(=O)=O)CC1 1540978453 AYQGFGZDSDDLLV-UHFFFAOYSA-N 474.385 0.264 0 10 JCAE CC(C)NC(=O)c1nnc(N2C[C@H](C)OC3(CCOCC3)C2)n1C[C@@H]1CCS(=O)(=O)C1 1541648122 DMQBTSKZDJROKN-HOTGVXAUSA-N 455.581 0.625 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCNC(=O)CC2)n1Cc1ccccc1Cn1cccn1 1541945498 HZFIGGLGZPZQRN-INIZCTEOSA-N 472.575 0.508 0 10 JCAE Cc1nn(C)c(C)c1CN1CCN(c2nnc(C(C)C)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1542997226 AOOFSVFVKCFYAG-NRFANRHFSA-N 465.624 0.624 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc(C(=O)NCc2ccc(Cl)cc2)n1Cc1nnn(C)n1 1543474506 DBWXJXQYCAJTHY-GFCCVEGCSA-N 458.914 0.100 0 10 JCAE CCCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(N2CCCNC2=O)CC1 1547256244 GQHHYENYAABNRU-HNNXBMFYSA-N 467.596 0.091 0 10 JCAE CCOC(=O)N[C@@H]1CCCN(c2nnc(-c3cnn(C)c3)n2CC2(S(C)(=O)=O)CC2)C1 1547812816 GRIROMXYRNLQFP-OAHLLOKOSA-N 451.553 0.971 0 10 JCAE CN(C)C(=O)C1(Cn2c(-c3cccn3C)nnc2N(C)CCNS(C)(=O)=O)CCCC1 1552655743 GZUSGCQNJFTXET-UHFFFAOYSA-N 451.597 0.918 0 10 JCAE CNC(=O)CCn1c(-c2cc(OC)cc(OC)c2)nnc1N1CCC(NS(C)(=O)=O)CC1 1554480016 DBWWCNIBFUSDBF-UHFFFAOYSA-N 466.564 0.616 0 10 JCAE COC[C@H]1CN(c2nnc(CN3CCCC3=O)n2C[C@H](C(C)C)N2CCOCC2)CCO1 1555402692 AZMRRSTUHMPPNR-RTBURBONSA-N 450.584 0.609 0 10 JCAE CS(=O)(=O)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)c2ccco2)CC1 1555803844 BWTHGNJMBGWSNO-HNNXBMFYSA-N 485.588 0.170 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CC[C@@H](N4CCC4)[C@@H](F)C3)c2)CC1 1556464420 RVWQCMJGXPVCIP-VQTJNVASSA-N 452.552 0.798 0 10 JCAE COC(=O)[C@@H](CNC(=O)c1[nH]n(-c2nc(C)cc(C)n2)c(=O)c1CCO)c1ccc(F)cc1 1556490755 CJCWNXBYSGYNHQ-KRWDZBQOSA-N 457.462 0.933 0 10 JCAE COc1ccc(C[C@](C)(O)CNC(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)cc1OC 1564006289 CSKVTMADNZSQPF-XXBNENTESA-N 450.580 0.703 0 10 JCAE CCC[C@@H]1CN(C(=O)Cn2cnc3c(c(Br)nn3C)c2=O)CCN1CCOC 1566513802 FOOZOFVFJBLVBY-CYBMUJFWSA-N 455.357 0.852 0 10 JCAE CC(C)NS(=O)(=O)N1CCN(C(=O)C2(S(=O)(=O)c3ccccc3)CCOCC2)CC1 1570238742 DEBWPLMCALWXRS-UHFFFAOYSA-N 459.590 0.397 0 10 JCAE CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O 1583199141 CCQBEDSDOFBZNU-FHWLQOOXSA-N 452.554 0.543 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)CCN2CCOCC2)n1CCc1ccc(S(C)(=O)=O)cc1 1608290018 BUNWHRRTBNJGCL-UHFFFAOYSA-N 478.619 0.831 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)n1CCn1cncn1 1612659537 DALLKLSANBCKPP-RTBURBONSA-N 486.625 0.335 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1CC(=O)N(C)CC 1613583019 CWLXUYMKTCEOJI-SFHVURJKSA-N 476.626 0.418 0 10 JCAE CCOc1ccc(S(=O)(=O)NCCC(=O)N2CC[S@@](=O)C[C@H]2c2cnn(C)c2)cc1 1614579971 CAUJZVYLNRXVTE-RBSBEOHCSA-N 454.574 0.819 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC[C@@H](S(C)(=O)=O)C3)n2Cc2ccc(C)n(C)c2=O)CCOC1 1616232852 GNOROBHZFRNLAM-GCJKJVERSA-N 479.603 0.999 0 10 JCAE CCOc1ccc(-c2nnc(N3CCN(C)C(=O)[C@H]3C)n2CC(=O)N2CCOCC2)cc1OC 1616359519 AODVDNSSTQWIJI-MRXNPFEDSA-N 472.546 0.878 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(F)c2)C1 1618584827 COKRCDKUOSFWRL-LAUBAEHRSA-N 480.566 0.761 0 10 JCAE CNC(=O)N1CCN(c2nnc(Cc3ccncc3)n2C[C@H](N2CCOCC2)C(F)(F)F)CC1 1618834828 CIHYGPSMZQPUGL-KRWDZBQOSA-N 482.511 0.988 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc(COc3cccc(C)c3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1618879555 BOAMHEWPJIIAEO-IERDGZPVSA-N 464.544 0.714 0 10 JCAE COCCN1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CCC(=O)N(C)C)C[C@@H]1C 1619941740 HGBASCIZRVFURD-KRWDZBQOSA-N 482.589 0.827 0 10 JCAE O=C(NCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](C(=O)NCC(F)(F)F)C1)C1CC1 1620384496 AZPHCJDDRMZGEY-UONOGXRCSA-N 492.524 0.211 0 10 JCAE CS(=O)(=O)NC[C@H]1CCCCN1S(=O)(=O)c1ccccc1S(=O)(=O)NC1CC1 1621640191 FHUWJFZTRIVHFE-CQSZACIVSA-N 451.592 0.220 0 10 JCAE CN(C1CCN(S(=O)(=O)c2cnn3cc(Br)cnc23)CC1)S(C)(=O)=O 1621701993 FWXIIMQFZFARGP-UHFFFAOYSA-N 452.356 0.536 0 10 JCAE CNS(=O)(=O)c1cccc(NC(=O)[C@H](C)NC(=O)[C@@H]2CNC(=O)C[C@H]2C(F)(F)F)c1 1627255185 GAFVUYFVDNNTPD-ZWKOPEQDSA-N 450.439 0.353 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2(C(N)=O)CN(C(=O)OC(C)(C)C)C2)cc1 1632928385 CEZNHGBAWLQYLY-UHFFFAOYSA-N 454.549 0.922 0 10 JCAE CNS(=O)(=O)c1cccc2c1CCN(C(=O)NC1CCN(S(=O)(=O)C3CC3)CC1)C2 1633039280 AHVIFMGBTVFJMW-UHFFFAOYSA-N 456.590 0.619 0 10 JCAE CC(=O)N(C)C1CCN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 1653257328 BUNLBZIGYZLVQA-UHFFFAOYSA-N 452.577 0.266 0 10 JCAE COc1ccc(S(=O)(=O)NC[C@H](O)COc2ccc3c(c2)OCO3)cc1C(=O)N(C)C 1654301883 DVXRAXPVBAMIOF-ZDUSSCGKSA-N 452.485 0.844 0 10 JCAE O=C(NCc1nc(C(F)(F)F)n[nH]1)N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1 1678736706 BZCTWUGYWBOQPO-GFCCVEGCSA-N 455.445 0.918 0 10 JCAE CC(=O)NC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCCCC2)CC1 1690925260 CEXBNIJAVXAJCL-HXUWFJFHSA-N 497.666 0.592 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CC[C@@H](C)NC(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1513173750 IBAJAEYXAZVUBU-QGZVFWFLSA-N 473.582 0.558 0 10 JCAE CCCCN(C)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)[C@H]1CC 1514441650 BTIJILLONGWMNW-IAGOWNOFSA-N 471.628 0.058 0 10 JCAE CCNC(=O)c1cccc(Cn2c(C(C)C)nnc2N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c1 1515988035 HVHHSNIOWLLVFB-UHFFFAOYSA-N 495.588 0.666 0 10 JCAE CN(C[C@H]1CCCN(c2nnc(-c3cnccn3)n2CCNC(=O)C2CC2)C1)S(C)(=O)=O 1517223894 DAQJJKAPVBNWML-OAHLLOKOSA-N 462.580 0.369 0 10 JCAE COc1ccccc1OCc1nnc(N2CC[C@H](S(C)(=O)=O)C2)n1CCC(=O)N1CCOCC1 1518514081 CPWRIVBMHVAKFJ-KRWDZBQOSA-N 493.586 0.738 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H](C(C)C)N2CCOCC2)CC1 1540965629 GIBHXDSJUGFOOZ-VQTJNVASSA-N 482.651 0.596 0 10 JCAE CC(C)(C)S(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(c2cnccn2)CC1 1541231441 CSYUZDNGSKBOQO-UHFFFAOYSA-N 476.607 0.844 0 10 JCAE CC(C)NC(=O)Cn1c(-c2csc(N3CCOCC3)n2)nnc1N1CCC(CC(N)=O)CC1 1541699741 GAHWDTUXOHHJIO-UHFFFAOYSA-N 476.607 0.855 0 10 JCAE 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O=C(N[C@H](CS(=O)(=O)N1CCC2(C1)CC1(C2)OCCO1)C(=O)O)OCc1ccccc1 2258183307 QTDGQIUXOMFQLS-MRXNPFEDSA-N 454.501 0.925 0 10 JCAE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H](C(=O)O)[C@H](O)C(F)(F)F 2280033552 MWNSGAGCFVLZBN-ZETOZRRWSA-N 456.370 0.307 0 10 JCAE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H](CSCC(=O)O)C(=O)O 2288527611 MZCGQAGIAQTELX-ZDUSSCGKSA-N 458.514 0.499 0 10 JCAE CC(=O)N1CCC(CC(=O)N[C@@H]2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(c3nc(C)no3)C2)CC1 2297657424 KQWAOWZWEVVSLE-MBOZVWFJSA-N 453.565 0.434 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](NC(=O)[C@]2(CO)CCCN2C(=O)OC(C)(C)C)[C@H](S(C)(=O)=O)C1 2332892650 ZJPHVJNEAHMPDA-VTJXTGGHSA-N 491.607 0.897 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2C[C@H]1C[C@@]2(NCC(CO)(CO)NC(=O)OC(C)(C)C)C(=O)O 2350852224 YLGUUJJQWVOUKY-OUWJGKLISA-N 473.567 0.971 0 10 JCAE CCOCCOc1cccc(C(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OCCOC)c1 10275605 JQMREWLXRHJSMH-KRWDZBQOSA-N 467.544 0.497 0 10 JCAE Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)Nc3cccc(OC(F)(F)F)c3)n(C)c2n(C)c1=O 33274189 QKIXPLITVTWOLB-UHFFFAOYSA-N 489.432 0.672 0 10 JCAE COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC[C@H](O)CO)cc1)N(C)CC3)OCO2 37133154 UKHRMUIKGRIKJM-QFBILLFUSA-N 482.497 0.060 0 10 JCAE biogenic O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccc3nncn3n2)CC1 38510319 ZXRHYHBDYVJXKJ-UHFFFAOYSA-N 457.516 0.108 0 10 JCAE Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCN(C)CC2)cc1C 45945367 YJBJBKSBEPIDHO-UHFFFAOYSA-N 465.664 0.672 0 10 JCAE COc1ccc(C2=C(N3CCN(CCO)CC3)C(=O)N(Cc3ccccn3)C2=O)cc1OC 170053454 HITVRZATXCZJEW-UHFFFAOYSA-N 452.511 0.989 0 10 JCAE COc1ccc(-c2ccc(=O)n(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1OC 585172085 LUZOEMPNSZATAO-UHFFFAOYSA-N 472.523 0.934 0 10 JCAE Cc1cc(N2CCOCC2)nc(NCCNC(=O)c2ccccc2S(=O)(=O)C(F)F)n1 585426650 BUYQGWNMPCCPET-UHFFFAOYSA-N 455.487 1.460 0 10 JCAE CC(=O)NCc1ccc(S(=O)(=O)NCCNc2nc(C)cc(N3CCOCC3)n2)s1 585429307 MTOBIERDEDAFDY-UHFFFAOYSA-N 454.578 0.710 0 10 JCAE C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCCN3CCCS3(=O)=O)cc2)C[C@@H](C)O1 585737577 CFHPGVSLZRKCRE-IYBDPMFKSA-N 459.590 0.640 0 10 JCAE CC(=O)Nc1ccc(C)c(S(=O)(=O)NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c1 1187257353 DPHWWGYPHKUPMO-UHFFFAOYSA-N 455.562 0.819 0 10 JCAE O=C(CN1CCN(C(=O)[C@H](C[C@H]2CCCO2)C(F)(F)F)CC1)N[C@@H]1CCS(=O)(=O)C1 1293905717 GDHZECZXOVNILU-KFWWJZLASA-N 455.499 0.182 0 10 JCAE NS(=O)(=O)c1cc(C(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)ccc1Cl 1295499316 AQIOPPJVFIVZNP-ZDUSSCGKSA-N 451.954 0.254 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3C[C@@H](CO)O[C@H](C)C3)CC2=O)cc1 1296470598 GYAUSPOXEJQWQT-NUJGCVRESA-N 453.561 0.678 0 10 JCAE O=C(CCn1nnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CO)cc1 1297660700 DJIAHTFPCDUSJZ-INIZCTEOSA-N 457.512 0.966 0 10 JCAE CN(C)S(=O)(=O)c1cccc(-c2nnc(N3CCNC(=O)C3)n2CCC(=O)NC(C)(C)C)c1 1298096706 HAPWDYDGMWMHBO-UHFFFAOYSA-N 477.591 0.436 0 10 JCAE COc1ccc(-c2nnc(N3CCN(C(C)=O)CC3)n2CC(=O)N2CCOCC2)cc1OC 1300066779 GJDAUEARSRFYAD-UHFFFAOYSA-N 458.519 0.490 0 10 JCAE CCS(=O)(=O)N[C@H](C)C(=O)N1CCN(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 1301549969 CFXHESGEAYKIPB-GOSISDBHSA-N 451.593 0.396 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cn3ccsc3n2)CC1 1301713552 GTZAAULLZSZGGJ-GFCCVEGCSA-N 452.566 0.314 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCC(F)(F)F)CC1=O 1301908439 BDOYRWBYTNVIKH-CYBMUJFWSA-N 453.487 0.818 0 10 JCAE CO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN(C(C)C)C(C)C)C1 1302375201 DUFRYCIRYOCTQB-MSOLQXFVSA-N 458.629 0.955 0 10 JCAE CS(=O)(=O)[C@H]1CCCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2CC2)C1 1302427153 FZKNOPITUDIJEM-HOTGVXAUSA-N 461.610 0.425 0 10 JCAE CC(C)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2cccs2)CC1=O 1303191644 FTHLGKQVILSWIG-INIZCTEOSA-N 494.643 0.976 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C)C(=O)[C@H]2C)n1Cc1ccccc1CN1CC[C@H](O)C1 1303402185 HRZRNBLTNYRVLJ-XLIONFOSSA-N 469.590 0.698 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](N3CCCC3=O)C2)n1C[C@@]1(O)CCO[C@@H]1C 1303846828 CEYNLNIKQCOMRO-QOIOWGMHSA-N 470.596 0.019 0 10 JCAE Cc1cc(CN2CCN(c3nnc([C@H]4CN(S(C)(=O)=O)CCO4)n3CC(F)(F)F)CC2)no1 1304229513 BTHXCVSNTOHFQL-OAHLLOKOSA-N 493.512 0.792 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCO[C@H](C)C2)n1CCN1CCN(C)C(C)(C)C1 1305132080 HHDNSCNQQHMBJX-SJORKVTESA-N 457.645 0.530 0 10 JCAE CC[C@H](C)[C@](C)(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1305324196 BHOVZWMIEWGSEP-TWOQFEAHSA-N 491.680 0.838 0 10 JCAE CN(C[C@@H]1CCCN1C)C(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1306857552 BFVMDECUHWINNI-INIZCTEOSA-N 458.606 0.287 0 10 JCAE COC(=O)[C@@H]1CCCC[C@H]1S(=O)(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 1309070519 ATWMEMNRCGHWLT-NVXWUHKLSA-N 455.558 0.815 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCSC(C)C)C1 1314969128 GHNBCHYYNBPZIH-KXBFYZLASA-N 474.653 0.715 0 10 JCAE COc1ccc(CCc2nnc(N3CCCN(S(C)(=O)=O)CC3)n2C[C@@]2(O)CCN(C)C2)cc1 1315452440 AAAHYFONHJKURX-HSZRJFAPSA-N 492.646 0.610 0 10 JCAE COc1ccc(CCn2c(C(=O)N3CCCC3)nnc2N2CCN(S(C)(=O)=O)CC2)cc1F 1315457465 DMEPHSJWQOANDU-UHFFFAOYSA-N 480.566 0.986 0 10 JCAE CSC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)CC(=O)NC(C)C)CC1 1316406786 GYGLFAODYIPHFQ-AWEZNQCLSA-N 460.626 0.467 0 10 JCAE Cc1n[nH]cc1CCCn1c(C(C)C)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1360911336 HWOXRKZLOXAHEK-UHFFFAOYSA-N 456.555 0.532 0 10 JCAE O=C(CNS(=O)(=O)c1c(F)cccc1F)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 1442350846 GSWCWDYIMPKDEL-QWHCGFSZSA-N 452.501 0.438 0 10 JCAE CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)NC[C@]2(O)CCCc3ccccc32)c1 1443985972 BPAQUBJDHFSQBC-HXUWFJFHSA-N 452.554 0.709 0 10 JCAE C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)ccc2Cl)C1 1454440313 BWFRYPJKPFAWHJ-NILFDRSVSA-N 450.966 0.648 0 10 JCAE Cc1cnn(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@H](CN(C)S(C)(=O)=O)C2)c1 1492626180 IAMQDADFQGLZLL-MSOLQXFVSA-N 499.663 0.493 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCN(CC(=O)NC(C)C)CC3)n2C[C@@](C)(O)C2CC2)n1 1492752842 BXYIKJYXSACWKJ-HSZRJFAPSA-N 458.611 0.947 0 10 JCAE CCc1ccccc1OCc1nnc(N2CCS(=O)(=O)CC2)n1CCNC(=O)c1cc[nH]n1 1498113158 CXAQGCPQHGIWSU-UHFFFAOYSA-N 473.559 0.807 0 10 JCAE CCCNC(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C(F)(F)F)C1 1501166865 FCYUANXQKZOIRF-STQMWFEESA-N 453.487 0.864 0 10 JCAE CCN(c1nnc([C@H]2CCC(=O)N2)n1CC1(COC)CCOCC1)[C@H]1CCS(=O)(=O)C1 1501595336 CXYATYNOAHKPFZ-JKSUJKDBSA-N 455.581 0.686 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(-c3cccnc3)n2CCC(=O)N2CCOCC2)CC1 1501903751 HYSMGRSNXVVUDF-UHFFFAOYSA-N 484.605 0.579 0 10 JCAE CN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1ccccc1F)C1CC1 1503430603 CJIOTESESAOXQP-KRWDZBQOSA-N 466.539 0.779 0 10 JCAE CN(C[C@H]1CCOC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N1CCCCCC1 1503558360 FIWQHCXNZMPMKA-MOPGFXCFSA-N 498.650 0.876 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCOC1 1503795872 BZFRAUNDVIGNQA-CVEARBPZSA-N 458.585 0.000 0 10 JCAE COc1cccc(C(=O)NCCn2c(C)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)c1 1504319410 CJKLZHQPDOQIRU-INIZCTEOSA-N 450.565 0.791 0 10 JCAE COC[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)NC(C)(C)C)C1 1504699368 CNEMMUYEYNXRAI-HOTGVXAUSA-N 472.612 0.389 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(-c4ccc[nH]4)n3CCS(C)(=O)=O)C[C@H]2C)CC1 1508229673 BYCQOQZUMNOXPG-VQIMIIECSA-N 463.608 0.697 0 10 JCAE CC(C)n1nc(-c2nnc(N3CCN(C)C(=O)C3)n2CCNS(C)(=O)=O)c2ccccc2c1=O 1509579104 HZPOFCZNZKQBID-UHFFFAOYSA-N 488.574 0.064 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)Cc3ccccc3F)CC2)n1CCn1cncn1 1509678590 GDJSQXMNLPJVGP-UHFFFAOYSA-N 469.525 0.738 0 10 JCAE Cc1cnn(C[C@H]2CN(c3nnc(-c4cccn4C)n3CCS(=O)(=O)N(C)C)CCO2)c1 1511414675 FEMBEDKUQJJNPM-QGZVFWFLSA-N 462.580 0.585 0 10 JCAE CCc1nnc(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)n1CC1(S(C)(=O)=O)CC1 1513889179 ACEZNQLKOUKDIH-OAHLLOKOSA-N 461.610 0.049 0 10 JCAE CCn1cc(CN(C)c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(C)n(C)c2=O)cn1 1515762295 AYLAHBYPJYOOJZ-HNNXBMFYSA-N 462.580 0.797 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc(Cn2nc(C)cc2C)n1CCN1CCN(C(C)=O)CC1 1517464750 BOTNQXUOKABLPW-MRXNPFEDSA-N 459.599 0.122 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCCCO2)nnc1N1CCN(C2CCOCC2)C[C@H]1C 1517628311 HDXKGBZDMORJOU-SJLPKXTDSA-N 456.613 0.758 0 10 JCAE COCCN1CCN(c2nnc(COc3ccc(C)cc3)n2CCN2CCCS2(=O)=O)CC1 1519221689 BLQLJXQHMWFYFL-UHFFFAOYSA-N 478.619 0.969 0 10 JCAE CO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2([S@](C)=O)CCC2)C1 1519482819 AXCWXISAHIFZTO-YSVMAZNTSA-N 461.610 0.137 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2cccnc2OCC(F)F)CCO1 1541076003 BQIQDGXXOQHRSD-CVEARBPZSA-N 479.488 0.658 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ccccc3F)C[C@H]2C)n1C[C@@]1(O)CCN(C)C1 1541942304 AWUPPAKHDGUCFL-HYFFOGBASA-N 495.625 0.809 0 10 JCAE Cc1cccc(-c2nnc(N3CCC(CC(=O)N(C)C)CC3)n2C[C@]2(O)CCS(=O)(=O)C2)n1 1542614183 AYIOLCRJSSWQOE-JOCHJYFZSA-N 476.603 0.893 0 10 JCAE C[C@@H]1CCC[C@H](N(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCS(=O)(=O)N(C)C)C1 1543906964 DZUAHDLPTOUQTP-IKGGRYGDSA-N 492.668 0.517 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC[C@H]1C 1543942024 BDFXENIBKNXJPS-YYIAUSFCSA-N 454.597 0.714 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(O)CCS(=O)(=O)CC2)C[C@@H](C)S1 1544914046 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CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNC(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CCS2(=O)=O)C[C@H]1O 2332517750 JOEOWWJDMZCARH-FPCVCCKLSA-N 491.607 0.801 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)C2(S(C)(=O)=O)CN(C(=O)OC(C)(C)C)C2)C[C@@H]1CO 2351767112 HEVRQOACVAZQIK-CABCVRRESA-N 491.607 0.755 0 10 JCAE COC(=O)[C@@H](CS(=O)(=O)NN(C)S(=O)(=O)C1CCC1)NC(=O)OCc1ccccc1 2365304148 FIZBWFAENAXJSC-OAHLLOKOSA-N 463.534 0.103 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@](C(=O)O)(N2C[C@@H](C(N)=O)C[C@@H](NC(=O)C(F)(F)F)C2)[C@@H]2C[C@@H]21 2373860572 VXECZHHORJKUSW-BPVZKHEASA-N 478.468 0.693 0 10 JCAE CCN1CCN(CCCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)nnn3C(C)C)CC1 33023983 AUGKFQIDCBAGPD-UHFFFAOYSA-N 465.624 0.777 0 10 JCAE C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O 90629045 OJRCHIQIUNCFND-HSCHXYMDSA-N 469.542 0.609 0 10 JCAE COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC2 104885036 QBMSTEZXAMABFF-RMLPHRSBSA-N 496.465 0.084 0 10 JCAE CNCCCN1c2ccccc2CCc2cc(O[C@@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)ccc21 253588327 XJHAOJJEVSPMBA-WKKMNAASSA-N 458.511 0.804 0 10 JCAE COc1ccc(Cn2c(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)nc3ccccc32)cc1OC 256021403 DNGTWOGILVAFAX-SYAJIYQZSA-N 462.524 0.994 0 10 JCAE Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 504677712 RFEYWZJTNQNLBB-NQAQNOALSA-N 476.489 0.828 0 10 JCAE biogenic CC(=O)N1CCN(C(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 520760495 ASTNJISBRUUBOH-UHFFFAOYSA-N 485.006 0.938 0 10 JCAE O=C(NCCCN1CCCS1(=O)=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 586770129 KNYWCOQJWCEXDJ-UHFFFAOYSA-N 467.592 0.907 0 10 JCAE CS(=O)(=O)N1CC[C@@H](CNS(=O)(=O)[C@H]2CCCN(C(=O)OCc3ccccc3)C2)C1 1188245342 GBWQMBNXQVAREC-ROUUACIJSA-N 459.590 0.989 0 10 JCAE CS(=O)(=O)CCN1CCC(NC(=O)N[C@@H]2CN(Cc3ccccc3)CC[C@H]2CO)CC1 1221798286 DFSBWNFTGXGCIP-PZJWPPBQSA-N 452.621 0.678 0 10 JCAE COC(=O)CS(=O)(=O)Cc1ccc(CNC(=O)N2CCC([C@H](O)C(=O)OC)CC2)cc1 1230258301 AJCSXHHZRVJWIP-SFHVURJKSA-N 456.517 0.230 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@H]3CCC(=O)N3)nnc2N(C)C2CCN(S(C)(=O)=O)CC2)C1 1286858900 DFDRTJWVPXXIHI-FUHWJXTLSA-N 481.623 0.348 0 10 JCAE CC(=O)N1CCN(CCn2c(C(=O)N3CCCC3)nnc2N2CCC[C@H](NC(=O)C(C)C)C2)CC1 1286889739 KZGBYIVJJDDBGE-FQEVSTJZSA-N 488.637 0.419 0 10 JCAE CC(=O)NCC1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN2CCN(C)C(C)(C)C2)CC1 1286933366 CYOBCKDOHJVRJY-IBGZPJMESA-N 460.627 0.608 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)Cc2ccc([S@](C)=O)cc2)n1CC(=O)N(C)C 1288780323 AOFGYKFAPYCQOB-YBKRRLQSSA-N 456.594 0.350 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCNC(=O)C2)n1C[C@@H](C)N1CCc2ccccc2C1 1288868699 DMKIEBBFBRUOJR-CVEARBPZSA-N 461.592 0.271 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C(=O)N(CC)CC)CC3)n2CC(=O)NCC(F)F)CCOC1 1296646998 HTIOBHBYWOYUFV-OAQYLSRUSA-N 487.552 0.895 0 10 JCAE CCS(=O)(=O)C[C@@H](C)N(C)c1nnc(-c2cnn(C)c2)n1CCN1CCN(C)C(C)(C)C1 1297658359 BWCSEGRUDNFMIB-QGZVFWFLSA-N 466.656 0.964 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(CN2CCCC2=O)nnc1N1CCC[C@H](C(=O)OC)C1 1297737265 DNUXYQNEYUXGAG-INIZCTEOSA-N 470.596 0.462 0 10 JCAE CN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(N(C)C)CCSC1)[C@@H]1CCS(=O)(=O)C1 1298158978 CFLMRQSLQDJHHZ-IIDMSEBBSA-N 477.678 0.241 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)c2ccccn2)CC1 1298936637 FZRSLSRTBKUDLP-MRXNPFEDSA-N 489.602 0.310 0 10 JCAE CO[C@@H]1COCC[C@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ccccn2)CC1 1300853386 GWEPSYYCPSDTGV-OKZBNKHCSA-N 479.607 0.661 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@](C)(O)c2ccco2)CC1 1301630409 DQUOXNWOXLREFB-VBKZILBWSA-N 468.580 0.836 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@]2(N(C)C)CCSC2)C1 1301651830 FWQBXDNXKNQCCJ-DBXWQHBBSA-N 484.692 0.922 0 10 JCAE CC(=O)N1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2C[C@H]2CCS(=O)(=O)C2)CC1 1301714218 WXOUJWLWKLLTKC-XLIONFOSSA-N 455.581 0.422 0 10 JCAE CC(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CCNS(C)(=O)=O 1302792284 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BBBOTSKMDIZUCD-AWEZNQCLSA-N 460.626 0.469 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CC=CCO2)C1 1359360573 NOTGHFZHWYJLKW-CEXWTWQISA-N 482.607 0.261 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c(C(=O)N3CCCC3)nnc2N(C)CCCS(C)(=O)=O)C1 1359367400 JVWKZMUHEBBZDX-QGZVFWFLSA-N 454.597 0.644 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@@H](Cc3cnn(C)c3)C2)n1C[C@H]1CCCN1S(C)(=O)=O 1360203435 GDZLJAZBVHWGPT-FUHWJXTLSA-N 478.623 0.643 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ccc(N(C)C)nc1 1360704495 HRWQASRUYPVTDN-KGLIPLIRSA-N 450.569 0.065 0 10 JCAE CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCC(=O)N1CCN(C)CC1 1443475005 BWMJEGAIVRUOMW-SFHVURJKSA-N 456.634 0.675 0 10 JCAE CC[C@@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCOCC1 1445238410 HZDYGGVPRZUPKN-MRXNPFEDSA-N 455.533 0.270 0 10 JCAE CC(C)c1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC[C@@H](CNC(N)=O)C2)cc1 1464193916 BXYLPOILZCWXJS-WDYCEAGBSA-N 452.577 0.841 0 10 JCAE Cc1cnn(Cc2cc(C(=O)N3CCC(NS(=O)(=O)NCC(F)(F)F)CC3)no2)c1 1467267216 GGSZHRIHUXDQFU-UHFFFAOYSA-N 450.443 0.819 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(COc3ccc(C)cc3)n2CCC(=O)NC)C1 1502482227 FXJGMZSQTSMSIW-QGZVFWFLSA-N 450.565 0.820 0 10 JCAE CCOc1ccc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCN(C(C)=O)CC2)cc1 1502844393 AELYIZBWDYBASJ-HXUWFJFHSA-N 492.602 0.727 0 10 JCAE COCCN(C)S(=O)(=O)[C@@H]1CCCN(c2nnc([C@@H]3CCOC3)n2CCC2(O)CCC2)C1 1504860072 GPSCMVJGKIUIKO-QZTJIDSGSA-N 471.624 0.964 0 10 JCAE COCCN1CCN(c2nnc(C(=O)NC(C)C)n2CCc2ccc3c(c2)CCO3)CC1=O 1504902239 FXWQAWARAXBRMA-UHFFFAOYSA-N 456.547 0.889 0 10 JCAE CC(=O)N1CCN(CCn2c([C@@H]3CCCOC3)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)CC1 1508277204 FJWIAFGWYFECQE-WOJBJXKFSA-N 497.666 0.102 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCc3ccc(Cl)cc3C2)n1CCS(=O)(=O)N(C)C 1510191410 CUUWMXFXAORIAY-CYBMUJFWSA-N 491.039 0.996 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)C2)n1Cc1cnn(Cc2ccccc2)c1 1510207827 DAHPGBHQWRLYLP-INIZCTEOSA-N 472.575 0.460 0 10 JCAE Cc1cnn([C@@H]2CCCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CC(=O)NCC3CC3)C2)c1 1511401872 ATUUDPLRLHTOAC-NVXWUHKLSA-N 464.596 0.761 0 10 JCAE CCC[C@](C)(O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](Cn2cc(C)cn2)C1 1514246762 AILNSFHCODMLGW-ZWOKBUDYSA-N 469.612 0.850 0 10 JCAE CCN(C[C@H]1CCCO1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC 1515675877 CYAZVOJHSVQCJA-CVEARBPZSA-N 479.625 0.051 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3ccc(Cl)cc3F)n2CC(=O)N2CCOCC2)CC1 1515993343 ATFLTQKCQRLLRY-UHFFFAOYSA-N 493.971 0.855 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cccc(C(=O)NC)c2)CC1 1516011259 HTCKAIFGVRNKTD-GOSISDBHSA-N 489.602 0.440 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C(=O)[C@@H]4CCCN4C)CC3)n2C[C@@H](COC)OC)CCOC1 1516201299 BCIINFFBBUWFHA-SFYKDHMMSA-N 480.610 0.334 0 10 JCAE COC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](OC)C(C)C)CC1 1517716109 IBCVSUYABPVRAR-JKSUJKDBSA-N 474.584 0.170 0 10 JCAE NC(=O)c1ccc(N2CCN(c3nnc(C(=O)N4CCCC4)n3CC(F)(F)F)CC2)nc1 1521168346 GKUIMEFONJMWSM-UHFFFAOYSA-N 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CC(C)NC(=O)CCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N(C)CC(=O)N1CCOCC1 1360261247 DGRJVOSUOUHVKH-UHFFFAOYSA-N 492.602 0.558 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)C[C@H]2CCCCO2)n1CCN1CCN(C)C(C)(C)C1 1360660693 HEWPZNKONDYDRW-ZWKOTPCHSA-N 471.672 0.920 0 10 JCAE Cn1c(=O)c2c(ncn2CCC(=O)N2CCC[C@@H](CNC(=O)c3ccccc3)C2)n(C)c1=O 1457530597 GAIVZXSVPNVUSG-INIZCTEOSA-N 452.515 0.492 0 10 JCAE Cc1ccc(S(=O)(=O)N[C@@H]2CC(=O)N([C@@H]3C[C@@H]3C)C2)cc1S(=O)(=O)N1CCOCC1 1463191941 FAOIUTGICHYDHV-ZMSDIMECSA-N 457.574 0.304 0 10 JCAE Cn1cc(-c2cccc(C(=O)N3CCN(S(=O)(=O)[C@H]4CCS(=O)(=O)C4)CC3)c2)cn1 1464316828 GXKDQXJTTUHPIV-SFHVURJKSA-N 452.558 0.362 0 10 JCAE CCCN(CC(F)(F)F)C(=O)[C@H]1CCCN(C(=O)CNS(=O)(=O)c2cnn(C)c2)C1 1465542607 CXJVZAHDNIGVAE-ZDUSSCGKSA-N 453.487 0.738 0 10 JCAE Cc1ccc(N2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3Cc3cnn(C)c3)CC2=O)cc1 1492229953 HYEVSMDWSWNXED-MRXNPFEDSA-N 472.575 0.832 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(CO)c2)CCO1 1494341491 DALKXNVPUVKFNW-CRAIPNDOSA-N 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474.967 0.122 0 10 JCAE CC[C@H](NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)N1CCC(C(N)=O)CC1 1862131987 RSUJJARTBUIBKS-HNNXBMFYSA-N 464.519 0.061 0 10 JCAE Cc1nn(-c2ccccn2)c2c1[C@H](c1cccn1C)C(C(=O)N1CCN(CCO)CC1)=C(N)O2 1865346366 JOBNAAWSFRQHGV-FQEVSTJZSA-N 463.542 0.745 0 10 JCAE CN1CCC(N(C)C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cccc(F)c2)CC1 1865725900 QECKJNWJYWVTNV-INIZCTEOSA-N 457.506 0.470 0 10 JCAE CCOC(=O)N1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cccc(F)c2)CC1 1865733473 DFSPOHOPNLXGBA-OAHLLOKOSA-N 487.488 0.218 0 10 JCAE COc1cc(/C=C/C(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@H]2O)cc(Br)c1OC 1866312792 YQRJPYANUDKAME-HORCIZIBSA-N 478.317 0.551 0 10 JCAE Cc1cccc(C(=O)N[C@@H](CO)C(=O)NC[C@H](O)CN(C)S(=O)(=O)c2cccc(Cl)c2)c1 1867825997 SSEIMXVJVAPRPL-HKUYNNGSSA-N 483.974 0.537 0 10 JCAE C/C(=C\C(=O)NC(C)(C)C(=O)N1CCC(C(N)=O)CC1)c1cccc(S(=O)(=O)N(C)C)c1 1868920998 UUDSOPODEFAZHE-FYWRMAATSA-N 464.588 0.959 0 10 JCAE C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)N1CCC[C@H]1C(=O)NC1CCCCC1 1869623906 KGZFEAQVKNXZHD-LIRRHRJNSA-N 498.536 0.925 0 10 JCAE COC(=O)c1ccc(/C=C/C(=O)Nc2nc(N3CC(O)C3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 1870003407 KNBLBCHYLWNILJ-NFBGWVBBSA-N 461.500 0.257 0 10 JCAE CCc1ccc(OC(=O)COc2cn(CCNC(C)=O)c(CN(CCO)CCO)cc2=O)cc1 1870475610 IREGGHGIYXSGGT-UHFFFAOYSA-N 475.542 0.318 0 10 JCAE CC(C)OC(=O)COc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CC(O)C2)cc1=O 1870480860 GQRXIIFQKQYSGD-UHFFFAOYSA-N 479.555 0.245 0 10 JCAE CCN1CCN(Cc2cc(=O)c(OCC(=O)Nc3nccs3)cn2CCN2CCOCC2)CC1 1870503768 UNBIRTXRKGEGKS-UHFFFAOYSA-N 490.630 0.792 0 10 JCAE CN(C)CCCn1cc(OCC(=O)NC[C@H]2CCCO2)c(=O)cc1CN1CCC(O)CC1 1870544681 QFLZEOOEOQAMGT-HXUWFJFHSA-N 450.580 0.431 0 10 JCAE OCCOCCN=c1nc(Nc2ccc(Cc3ccccc3)cc2)[nH]c(=NCCOCCO)[nH]1 1871465684 RFBMXVZBXJFIRO-UHFFFAOYSA-N 468.558 0.891 0 10 JCAE COc1ccc(N=c2[nH]c(N(CCO)CCO)nc(=NCc3ccc(O)cc3)[nH]2)cc1OC 1871543918 IDRYVQTWYHBGEX-UHFFFAOYSA-N 456.503 0.585 0 10 JCAE COc1cc(N=c2[nH]c(N(CCO)CCO)nc(=NCCC(C)C)[nH]2)cc(OC)c1OC 1871565028 LNMLEZIJDWZGPN-UHFFFAOYSA-N 450.540 0.734 0 10 JCAE CC(=O)N1CCN(c2nc(=NCCCCCCO)[nH]c(=Nc3ccc4c(c3)C(=O)N(C)C4=O)[nH]2)CC1 1871630793 FTLYJOMEZBBREU-UHFFFAOYSA-N 496.572 0.318 0 10 JCAE COCCN=c1nc(N2CCN(c3ncccn3)CC2)[nH]c(=Nc2ccc3c(c2)OCCO3)[nH]1 1871709487 HFBVMAIKWADGBY-UHFFFAOYSA-N 465.518 0.405 0 10 JCAE O=C(CN1C(=O)c2ccccc2C1=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 1873696372 YEGCGSNGQTWXNX-AWEZNQCLSA-N 452.442 0.707 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)NCCCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 1873991152 HQHUBYRMXATUGZ-UHFFFAOYSA-N 468.557 0.667 0 10 JCAE COC(=O)c1cc(NC(=O)CNC(=O)N2CCN(c3ncccn3)CC2)cc(C(=O)OC)c1 1874168294 OKQPFXMJNZCPQX-UHFFFAOYSA-N 456.459 0.520 0 10 JCAE O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 1889633830 FIXSKIYOLFXERI-MRXNPFEDSA-N 483.598 0.744 0 10 JCAE O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CC[C@H](C(=O)N2CCOCC2)C1 1891558399 CJLNFPYTTBZJDN-KRWDZBQOSA-N 453.536 0.934 0 10 JCAE Cc1cnc(N(C)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)C2)nc1 1891645604 WCRRXNAMMHBTJS-HNNXBMFYSA-N 458.544 0.625 0 10 JCAE COc1ccc(-c2ccc(=O)n(CCCC(=O)N3CCO[C@H](C(=O)N4CCOCC4)C3)n2)cc1 1891727644 UYBXMBOWMVKPKE-NRFANRHFSA-N 470.526 0.785 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNC(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CCS2(=O)=O)C[C@@H]1O 1892779872 JOEOWWJDMZCARH-FZKCQIBNSA-N 491.607 0.801 0 10 JCAE Cn1ncc(C(=O)N2CCOC[C@@]2(CO)CNC(=O)OC(C)(C)C)c1I 1965276028 VBFUNNHGEDGUFP-INIZCTEOSA-N 480.303 0.753 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@]1(C(=O)O)CCS(=O)(=O)C1 2009991012 KHKBOCJKRYLEDZ-MGPUTAFESA-N 456.517 0.855 0 10 JCAE Cc1nc(I)c(NC(=O)[C@@H](CN)CO)c(I)n1 2014485405 KLJZTJYVYWOMRR-YFKPBYRVSA-N 462.029 0.500 0 10 JCAE CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCS(=O)(=O)[C@@H](C(=O)O)C1 2020855540 FUMPCFTUYUMNFP-HZPDHXFCSA-N 456.517 0.807 0 10 JCAE CC(C)(C)OC(=O)N1CCCO[C@H](CNC(=O)[C@@H]2[C@@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C1 2080687301 FENVBINXWKRGSH-WCVJEAGWSA-N 459.540 0.470 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H]1C(=O)N1CCC[C@H]2CC[C@]21CNC(=O)C(F)(F)F 2136173208 QHCOKRJFPUMHHX-NEXRYAKISA-N 465.469 0.777 0 10 JCAE CC(C)(C)OC(=O)N1CCn2[nH]c(=NC(=O)[C@@H]3[C@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)cc2C1 2136174429 UTSAUACUWZZANX-CWRNSKLLSA-N 467.523 0.335 0 10 JCAE O=C(N[C@@H]1C(=O)NC[C@H]1C(=O)O)c1ccc(I)c(Br)c1 2144404781 CPEXZHXVBLTWLX-MUWHJKNJSA-N 453.030 0.983 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CCO[C@@](C)(C(=O)NCC(CO)(CO)NC(=O)OC(C)(C)C)C1 2258285034 BRUNRUJFEHXAHZ-JLTOFOAXSA-N 461.556 0.813 0 10 JCAE CCOC(=O)C=CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N=c2[nH]ccnc2OC)cc1 2314109143 SGUJOWHCCVBFCG-UHFFFAOYSA-N 465.513 0.640 0 10 JCAE CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)C(CO)(CO)NC(=O)OC(C)(C)C)C(=O)O 2320919310 CUBHEZYVQGNKMG-CYBMUJFWSA-N 463.528 0.499 0 10 JCAE CC(C)(C)OC(=O)N1CC2(CC[C@@H](NC(=O)[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)CO2)C1 2337253580 WBMBSKNOSKEDGW-UGUYLWEFSA-N 471.551 0.612 0 10 JCAE CC(C)(C)OC(=O)N1CC([C@H]2C(=O)NCCN2C(=O)C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)C1 2379895553 LQUQQCXBNLNQLU-KYJSFNMBSA-N 482.578 0.798 0 10 JCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N2C(=O)c3ccccc3S2(=O)=O)cc1 10046085 VWPXMEUJXJMVFB-LLVKDONJSA-N 451.482 0.683 0 10 JCAE CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1 16045504 MRKXVDYPKGHKKK-GOSISDBHSA-N 469.541 0.819 0 10 JCAE CN1C(=O)c2ccc(NC(=O)[C@@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)cc2C1=O 29761554 NBFQFAIPHFEWSY-QGZVFWFLSA-N 469.475 0.950 0 10 JCAE O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(S(=O)(=O)N2CCCC2)CC1 31388899 VVUKNFGTUPYOGX-KRWDZBQOSA-N 488.607 0.711 0 10 JCAE Cn1c(=O)n(CCC(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)Nc3cccnc3)ccc21 33281398 HVNUMYSZJVUZIM-UHFFFAOYSA-N 457.512 0.909 0 10 JCAE Cc1ccc2nc(NCCO)c(/C=C3/SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(=O)n2c1 33723931 PAIUATKVGJCWKX-ACLQVGRQSA-N 480.593 0.795 0 10 JCAE CCn1c(N2CCC[C@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc(=O)n(C)c1=O 65023970 GKRXOTSTOYZKAT-IBGZPJMESA-N 483.569 0.856 0 10 JCAE C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)C2=O 65742880 JLYJQBHANCHTOW-STMKHMPUSA-N 462.495 0.705 0 10 JCAE CC(=O)OC[C@H]1O[C@@H](O[C@@H](C(N)=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 77313377 QXCHUKFHDDLXBX-MRVGAPFNSA-N 481.454 0.313 0 10 JCAE in-vitro NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CCCN(c3ccc(-n4cncn4)nn3)C2)cc1 96394922 MSTKNKRXKITGFR-INIZCTEOSA-N 456.532 0.280 0 10 JCAE CC(C)(C)c1cc(O)cc(SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1O 111483275 RIXJAQXYSDPXNL-QWHCGFSZSA-N 471.532 0.365 0 10 JCAE CN1CCN2c3ccccc3Cc3cc(O[C@@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)ccc3[C@H]2C1 253612928 ITNHGSGVULVUQW-YYMNHGJGSA-N 456.495 0.355 0 10 JCAE in-vitro Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(Br)s2)c1CN1CCOCC1 254393393 INOISIWAYAUUDN-UHFFFAOYSA-N 482.324 0.653 0 10 JCAE COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCCN3CCC[C@@H]3C(=O)N(C)C)CC2)cc1 523630126 GOXDYOXFKFOSQQ-HXUWFJFHSA-N 481.619 0.654 0 10 JCAE O=C(CN1C(=O)c2ccccc2C1=O)NC1CCN(C(=O)NCCCN2CCOCC2)CC1 585913608 VCOOOSKDIXWNRO-UHFFFAOYSA-N 457.531 0.295 0 10 JCAE O=C(Cn1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)nn1)NC[C@@H](O)C(=O)O 757356251 FKPPLXCOXZKUKG-HXUWFJFHSA-N 465.466 0.879 0 10 JCAE CN1CCN(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)ccc3-n3cncn3)CC2)CC1 1136201364 HOGLZSPCMWBIGG-UHFFFAOYSA-N 453.956 0.171 0 10 JCAE C[C@@]1(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)C[C@@H](O)CN1C(=O)OCc1ccccc1 1143775661 CEAQWLIWMPNAJR-YKSBVNFPSA-N 458.559 0.915 0 10 JCAE O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)N1CC[C@@H](CN2CCCC2)C1 1211154317 GRIXQZBZKWFECI-IBGZPJMESA-N 450.609 0.661 0 10 JCAE CCCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](O)[C@@H]2C(=O)OC)c(OC)c1 1211523559 CUUDKLAXXKJTPU-CZUORRHYSA-N 450.535 0.534 0 10 JCAE COc1ccc(S(=O)(=O)N2CC(NC(=O)N[C@@H]3CS(=O)(=O)c4ccccc43)C2)cc1 1248529659 GRNNUFDNKLDDRU-QGZVFWFLSA-N 451.526 0.896 0 10 JCAE CC(C)(C)c1nnc(N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)n1C[C@]1(O)CCS(=O)(=O)C1 1287007396 BAGMOGIWEOJUPS-WZONZLPQSA-N 490.630 0.474 0 10 JCAE C[C@@H](CN1CCOCC1)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC(C)(C)C1 1288708687 FFNMLQZFNACUQB-ZWKOTPCHSA-N 486.639 0.195 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@]2(O)CCO[C@H]2C)C[C@@H](C)O1 1291322828 BCFXBJHXVSVWPM-JUZZZCAGSA-N 471.624 0.266 0 10 JCAE CCCNC(=O)Cn1c(-c2ccc3c(c2)OCO3)nnc1N1CCN(CC(=O)NCC)CC1 1294887221 DSVLMPCUWSQABF-UHFFFAOYSA-N 457.535 0.458 0 10 JCAE CCN(C)C(=O)Cn1c(COc2ccccc2F)nnc1N1CCN(CC(=O)N(C)C)CC1 1295083609 DFWJCOXFHAAODU-UHFFFAOYSA-N 461.542 0.685 0 10 JCAE CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2nc(C)cs2)C[C@H]1C 1296157369 DZYPYJGNGPPSDW-HZPDHXFCSA-N 469.637 0.955 0 10 JCAE CO[C@@H]1COCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(N(C)C(C)=O)CC1 1300851938 BAOBOXJGXFSRKL-QGPMSJSTSA-N 472.612 0.387 0 10 JCAE COCC(=O)NC1CCN(c2nnc(-c3cccc(OC)c3)n2C[C@@]2(O)CCN(C)C2)CC1 1300904035 CDAVPYPQOBSQKT-HSZRJFAPSA-N 458.563 0.752 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCOCC(C)C)[C@H](C)C1 1301735760 BQHHZNVLBWOCDZ-MJGOQNOKSA-N 486.639 0.731 0 10 JCAE CC(=O)Nc1ccc(Cn2c([C@H]3CCC(=O)N3)nnc2N(C)C[C@H]2CCN(C(C)=O)C2)cn1 1301785026 DOYIEVJDVQYVPW-QZTJIDSGSA-N 454.535 0.936 0 10 JCAE CC(=O)NC1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)Cc2cccc(F)c2)CC1 1301842405 BDLUUMPRIRQDJF-IBGZPJMESA-N 471.537 0.832 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cn3ccc(C)cc3n2)CC1=O 1301874026 DRSBJRAZORZKQG-INIZCTEOSA-N 490.590 0.188 0 10 JCAE CS(=O)(=O)[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2CCCC2)C1 1302438099 DHFKTELJMXHHIA-SJORKVTESA-N 475.637 0.815 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(NS(C)(=O)=O)CC2)n1CCc1ccc(O)cc1 1303373226 HCGUWDBGWNPAKH-UHFFFAOYSA-N 450.565 0.883 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1CC1([S@@](C)=O)CC1 1303399786 BTUOITLEAFUPEW-JGCGQSQUSA-N 465.624 0.072 0 10 JCAE CC1(C)COCCN1CCn1c(CNC(=O)c2cccs2)nnc1N1CCNC(=O)CC1 1303981068 DVBKYGBERZHAPG-UHFFFAOYSA-N 461.592 0.707 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2ccccn2)C[C@@]2(CCOC2)O1 1305131323 FHEURMWFXDGRMV-JXXFODFXSA-N 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CCO[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1NC(=O)[C@@H]1[C@H](O)[C@H](O)CCN1C(=O)OC(C)(C)C 2332909667 XUDSHBKFOZMOJJ-ZBURPKILSA-N 473.567 0.905 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1CNC(=O)[C@@H]1C[C@@H]2OCC[C@@H]2N1C(=O)OC(C)(C)C 2333598448 GYXUDWWOCJPEAR-LTAJLKHCSA-N 471.551 0.611 0 10 JCAE CC(C)(C)OC(=O)N1CCN(C(=O)C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)[C@@H](CC(N)=O)C1 2343317970 MLNLJLAVJRBFQZ-OWCLPIDISA-N 470.567 0.928 0 10 JCAE CC(C)C[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)c2cccn2C)CN1C(=O)c1cccn1C)C(N)=O 25167334 TYVNWWARWGZHQR-JTDSTZFVSA-N 456.547 0.393 0 10 JCAE biogenic COc1ccccc1CC(=O)N1CC[C@@H]2NC(=O)[C@@H]3C[C@@H](NC(=O)C4CCC4)CN3C(=O)[C@@H]21 25172908 UMXSVNZNQCLPEU-OEMYIYORSA-N 454.527 0.223 0 10 JCAE biogenic C[C@H]1CN(c2ncnc3c2cnn3CCNC(=O)C2CCN(S(C)(=O)=O)CC2)C[C@@H](C)O1 38483774 VBTNFPAJWWOSGI-GASCZTMLSA-N 465.580 0.228 0 10 JCAE O=S1(=O)CC[C@H](NC(=S)Oc2cccc(NC(=S)N[C@@H]3CCS(=O)(=O)C3)c2)C1 40166989 RFPVMRWSMLIYCR-OLZOCXBDSA-N 463.628 0.601 0 10 JCAE CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCN1CCCC1)C(=O)[C@H]1CCCCN21 64966437 QYFDMCYFPHPDMF-LJQANCHMSA-N 463.604 0.854 0 10 JCAE CCn1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)NC[C@H](O)CO)c(=O)c2cc3c(cc21)OCO3 209088896 SZIPDZVHMHRQJG-QFBILLFUSA-N 481.505 0.561 0 10 JCAE COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2N2CCN(c3ncccn3)CC2)cc1 210961935 FJEWLCXPKHDDRI-MSOLQXFVSA-N 452.558 0.247 0 10 JCAE COC(=O)C1CCN([C@@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 210979874 HLXKLCCIBSLTSH-MSOLQXFVSA-N 458.558 0.469 0 10 JCAE CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2C[C@@](O)([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 249694967 QAFUNFQLCIKXQS-RUOGUESXSA-N 465.587 0.563 0 10 JCAE biogenic Cn1c(=O)c2c(ncn2CC(=O)N2CC(Oc3nc4c(Cl)cccc4s3)C2)n(C)c1=O 585241152 RBMDQXWIUISHMG-UHFFFAOYSA-N 460.903 0.987 0 10 JCAE Cc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)NC(Cn2nccn2)Cn2nccn2)c1C 585365913 FJASFXMSFGDXRN-UHFFFAOYSA-N 460.564 0.657 0 10 JCAE C[C@H](OC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ncccn1 728717644 FMIIUGURMTZBNL-WHOFXGATSA-N 454.892 0.824 0 10 JCAE CC(=O)N1CCC[C@@H](C(=O)OCC(=O)N2CCN(S(=O)(=O)/C=C\c3ccccc3)CC2)C1 791852928 XNUJKPDVJJPLCV-TXRMIHFUSA-N 463.556 0.933 0 10 JCAE CC(=O)N1CCC(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1 898243401 PHPFOGSFTSIYPW-UHFFFAOYSA-N 467.544 0.300 0 10 JCAE COc1ccc(CC(=O)N[C@H]2CC(=O)N(C(C)(C)C)C2)cc1S(=O)(=O)N1CCOCC1 1137221898 DCLNSQRMZUYTBM-INIZCTEOSA-N 453.561 0.774 0 10 JCAE CN(C)C(=O)[C@@H]1CCC[C@@H](NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 1209779158 GZOWNVANPLNZJG-HZPDHXFCSA-N 459.590 0.633 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c(C(=O)N3CCCC3)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)C1 1286855758 DUBDCQXLAIDOKV-QZTJIDSGSA-N 466.608 0.786 0 10 JCAE CC(C)OC[C@H]1CN(c2nnc(CN3CCCC3=O)n2CCN2CCOC[C@@H]2C)CCO1 1288360839 HYCGEWKTIZEAEI-RBUKOAKNSA-N 450.584 0.751 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](N3CCCC3=O)C2)n1C[C@](C)(O)c1ccco1 1288825278 BNMKZDNYXSBNIQ-AVYPCKFXSA-N 466.564 0.590 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCCCC1 1290979331 FOLUNZMGYRMUGP-QZTJIDSGSA-N 497.666 0.542 0 10 JCAE CCNC(=O)c1cccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCCN(C(C)=O)CC2)c1 1296277504 GEGNCXLMBMPLLT-MRXNPFEDSA-N 491.618 0.745 0 10 JCAE COC(=O)C1=NOC2(CCN(C(=O)CCNS(=O)(=O)c3ccc(C(C)=O)cc3)CC2)C1 1296310885 DCPZBBKQMCJJIK-UHFFFAOYSA-N 451.501 0.868 0 10 JCAE COC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCN(CC(F)(F)F)C2)CC1 1299429438 ARORVHDBMWGDHO-UONOGXRCSA-N 497.544 0.661 0 10 JCAE CS(=O)(=O)c1cccc(-c2nnc(N3CCCOCC3)n2C[C@@]2(O)CCS(=O)(=O)C2)c1 1302429113 FNKFTBJBECZCSI-IBGZPJMESA-N 470.573 0.125 0 10 JCAE Cc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(C(=O)N3CCCC3)CC2)cn1 1304348026 AGDDLLUUEQDABE-KRWDZBQOSA-N 476.607 0.978 0 10 JCAE CC[C@H](C)NC(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1305630208 AJWPQOGJCXNFMB-HNNXBMFYSA-N 454.539 0.570 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@H]2CCCN(C(C)=O)C2)C1 1314001169 DFDJUWUOOSYUPF-AEFFLSMTSA-N 464.596 0.455 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc(Cc2ccccn2)n1CCN1CCN(C)C(C)(C)C1 1314705398 HLCCYRCFKPEZCF-UHFFFAOYSA-N 470.622 0.585 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(F)(F)C1 1314941050 AGEYITONLXTUAS-GFCCVEGCSA-N 450.512 0.229 0 10 JCAE CO[C@@H]1COCC[C@@H]1Cn1c(C(=O)Nc2ccccn2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1315730232 DEGAUOKOVFJUPK-OWCLPIDISA-N 464.548 0.600 0 10 JCAE COC[C@@H](Cn1c(Cn2nc(C)cc2C)nnc1N1CCN(CC(=O)N2CCCCC2)CC1)OC 1315801969 DYUVAQAVZGQVKW-OAQYLSRUSA-N 488.637 0.936 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCS(=O)CC2)n1Cc1ccc(NC(=O)N(C)C)cc1 1360719258 CXUGOZNFKQIFHV-AWEZNQCLSA-N 483.620 0.599 0 10 JCAE Cc1cc(C(=O)N2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CC3(O)CCC3)CC2)c(C)o1 1360994285 GPRUWIYLRITUHK-HNNXBMFYSA-N 480.591 0.976 0 10 JCAE CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3cc(C)ccn3)CC2)s1 1445526813 BRZJRIREARLBSD-UHFFFAOYSA-N 451.574 0.715 0 10 JCAE CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)N1CCC[C@@H](CS(C)(=O)=O)C1 1463788971 BAAOANYSUCAZNP-CYBMUJFWSA-N 454.592 0.902 0 10 JCAE C[C@@H]1CCC[C@@]1(O)Cn1c(CN2CCCC2=O)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1493572391 ACIFCGYYAKDBJB-CBGDNZLLSA-N 468.624 0.717 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCNC(=O)C2)n1C[C@H]1CCCN1c1cc(NC)ncn1 1497084452 ASMMXNNUNBAWMQ-MRXNPFEDSA-N 470.582 0.633 0 10 JCAE CC[C@]1(C)CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(O)CCO[C@H]2C)CCO1 1497630831 CRILQJALXRCLEH-XAMWDVODSA-N 473.596 0.156 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2cc(C)nn2C)CC1 1501782863 CXRUPZGFGZUWHR-GOSISDBHSA-N 457.583 0.310 0 10 JCAE CN(C)S(=O)(=O)CCn1c(-c2cc(Br)c[nH]2)nnc1N1CC[C@@H](C(N)=O)C1 1503405084 FTDOTTXGVWWHMZ-SNVBAGLBSA-N 460.358 0.239 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc(CNC(=O)c3cccs3)n2CCCS(C)(=O)=O)C1 1503756596 BVEIUUIJFBAXFZ-CQSZACIVSA-N 468.605 0.667 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(C3CCC3)n2Cc2ccccc2S(=O)(=O)N(C)C)CCO1 1503776716 FJPHZXJRXXXOKC-KRWDZBQOSA-N 462.576 0.795 0 10 JCAE COc1cc2c(cc1Cn1c(CN3CCCC3=O)nnc1N(C)CCNS(C)(=O)=O)O[C@@H](C)C2 1504134440 AYBJZAGAXYACRN-HNNXBMFYSA-N 492.602 0.766 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCc2ccc(F)c(F)c2)CC1 1504533756 CYOBOSCOYPRGAF-INIZCTEOSA-N 483.541 0.996 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C(F)(F)F)C3)n2C[C@@H]2CCCO2)C1 1505136466 CEHWWSOSYMTVLN-IHRRRGAJSA-N 469.486 0.558 0 10 JCAE Cc1ccc(C(=O)NCCn2c(-c3cnccn3)nnc2N2CCN(CC(=O)N(C)C)CC2)cc1F 1510699458 GSVBTEIHJRIHNN-UHFFFAOYSA-N 495.563 0.823 0 10 JCAE Cc1cccc(OCc2nnc(N3CC[C@@H](N4CCCC4=O)C3)n2CCNS(C)(=O)=O)c1 1511198770 BTAJMHHORYJYAX-QGZVFWFLSA-N 462.576 0.916 0 10 JCAE Cc1cc(C)n(Cc2nnc(N(C)CCNS(C)(=O)=O)n2CCS(=O)(=O)C(C)(C)C)n1 1511688640 CFWQQMIYVWZGQL-UHFFFAOYSA-N 475.641 0.338 0 10 JCAE C[C@H]1CCC[C@@]1(O)Cn1c(CN2CCCC2=O)nnc1N1CCC(NS(C)(=O)=O)CC1 1512124014 DANQEZKAIASIAP-MGPUTAFESA-N 454.597 0.470 0 10 JCAE CC[C@H](C)[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](NC(C)=O)C1)OC 1512756436 FRIGBOGVPYUAPN-WZGPROSRSA-N 486.639 0.777 0 10 JCAE CCN(C)C(=O)Cn1c(-c2nn(CC)c(=O)c3ccccc23)nnc1N1CC[C@@H](C(N)=O)C1 1515326644 HOBNWOBSSMKTQJ-CQSZACIVSA-N 452.519 0.465 0 10 JCAE CCN1CCN([C@@H]2CCN(c3nnc(C(=O)NC(C)C)n3C[C@H]3CCCN3S(C)(=O)=O)C2)CC1 1515924391 AOHSCROHHZVHCF-RTBURBONSA-N 496.682 0.057 0 10 JCAE CCN1CCN(CCCn2c([C@@H]3CCC(=O)N3)nnc2N2CCC[C@H](S(C)(=O)=O)C2)CC1 1515946317 GXQIHZAHLLIFFI-ROUUACIJSA-N 467.640 0.270 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@H]2CN(CC(C)C)CCO2)C1 1516015117 FUPYPCCWORIXKP-OALUTQOASA-N 480.639 0.553 0 10 JCAE CN(C)S(=O)(=O)CCn1c(-c2ccc3c(c2)OCO3)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1517021484 DFCCOWPUXKKFOJ-OAHLLOKOSA-N 485.588 0.579 0 10 JCAE Cn1cc(N2CCN(c3nnc([C@H]4CCCCO4)n3CC(=O)NCC(F)(F)F)CC2=O)cn1 1517381412 HRMCMIQSBVHRQV-CQSZACIVSA-N 470.456 0.785 0 10 JCAE CNC(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(CC(=O)N[C@@H]2CCC[C@H](C)C2)CC1 1517593572 HZJIJRQNVZRGDO-IPMKNSEASA-N 461.611 0.735 0 10 JCAE O=C1CCN(c2nnc(C(=O)N3CCCC3)n2CCCS(=O)(=O)c2ccccc2)CCN1 1521462661 AVIDOBAXXTVIKF-UHFFFAOYSA-N 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C[C@@H](C(=O)OCCN1CCN(C(=O)Cc2ccncc2)CC1)N1C(=O)c2ccccc2C1=O 586385599 DXQHSKVTHMLLJQ-KRWDZBQOSA-N 450.495 0.996 0 10 JCAE Cc1occc1C(=O)NC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1 589395335 YYLDUJHWJXNMIX-UHFFFAOYSA-N 474.539 0.743 0 10 JCAE CN(Cc1ccccc1)C(=O)N1CCC(C(=O)NCCC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 589461876 LLKVWNJLUYDPFY-LJQANCHMSA-N 464.588 0.760 0 10 JCAE COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCCCN2CCCS2(=O)=O)CC1 608778756 YUAGOCBNRUSWQQ-UHFFFAOYSA-N 487.600 0.416 0 10 JCAE COc1ccc(CCNC(=O)[C@@H]2CC(=O)N[C@@H](C)C(=O)NCCCOc3ccccc3C(=O)N2)cc1 643565581 JKGPXJIFYRCXPL-UWJYYQICSA-N 496.564 0.946 0 10 JCAE CCOC(=O)C1=C(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)NC(=O)N[C@H]1C 749290555 FEDDOKZAMMSPEC-AAEUAGOBSA-N 457.530 0.963 0 10 JCAE CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCc1ccc(CS(=O)(=O)NC(C)C)cc1 1124689957 XGVMJKTXXFSDSM-UHFFFAOYSA-N 454.593 0.940 0 10 JCAE Cn1ncc2c(O)nc(CCC(=O)NCC3CCN(S(=O)(=O)C(F)(F)F)CC3)nc21 1126121495 BIJBNUADMIOMOU-UHFFFAOYSA-N 450.443 0.679 0 10 JCAE 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AAOMAMOHZKXSFK-IHPCNDPISA-N 454.593 0.578 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(-c4cnccn4)n3CCOCCN(C)C)C[C@H]2C)CC1 1286870543 JGRYOVOGGJJPAW-KNQAVFIVSA-N 485.637 0.692 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(Cc4ccncc4)n3CC(=O)NC(C)C)C[C@H]2C)CC1 1286887535 SGKJBDIPDGGZTA-NQIIRXRSSA-N 468.606 0.777 0 10 JCAE CC(=O)N1CCN(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC(C)=C(C)C2)CC1 1286891439 XNANSKUNVCDFBY-QGZVFWFLSA-N 453.613 0.599 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(CCCO)CC2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1288816259 CNTIMRBMTXHUFF-RDJZCZTQSA-N 492.668 0.159 0 10 JCAE Cc1n[nH]cc1CCCn1c(C(=O)NC(C)C)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1289160751 DIQAFXHHWDTMIK-INIZCTEOSA-N 466.612 0.846 0 10 JCAE C[C@H](CC(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1)N1CCc2ccccc21 1291776806 AXMJTZTVBJCZIU-SJLPKXTDSA-N 455.602 0.489 0 10 JCAE CCc1nnc(N2CCN(C(=O)Cn3cnnn3)CC2)n1C[C@@H](c1ccc(F)cc1)N(C)C 1293085525 GHURIVZDPJCRRL-SFHVURJKSA-N 456.530 0.618 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCCC2)C[C@H](C)O1 1293595045 AQUQSQGJRMSIGP-RCCFBDPRSA-N 456.613 0.711 0 10 JCAE CN(CC(=O)NC[C@@H](Cc1cccc(F)c1)C(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1297459724 CVGHXEBKUVCMRX-MJGOQNOKSA-N 455.552 0.078 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc(Cc3c[nH]c4ccccc34)n2CCNS(C)(=O)=O)C1 1299027264 HGBWDYWDIQHSGL-NRFANRHFSA-N 459.576 0.862 0 10 JCAE CO[C@@](C)(Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(N)=O)CC1)C1CC1 1299509238 CQXLKRLIOXWXDJ-JXFKEZNVSA-N 470.596 0.128 0 10 JCAE CO[C@]1(C)CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(C(N)=O)CCCC2)C1 1299762672 GPUZBSYZLXVVEW-OXQOHEQNSA-N 484.623 0.662 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CC[C@@H]2COCCO2)CC1 1301720898 IIDGBWAYZHVJOY-LJQANCHMSA-N 492.602 0.669 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCOCC(C)C)[C@@H](C)C1 1301735758 BQHHZNVLBWOCDZ-HKUYNNGSSA-N 486.639 0.731 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2C[C@H](C)OC)C1 1301739506 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CCS(=O)(=O)NCCn1c(Cn2nc(C)cc2C)nnc1N1C[C@@H](C)O[C@@]2(CCCOC2)C1 1314561311 BGXWPPZUYVBCGS-NQIIRXRSSA-N 481.623 0.853 0 10 JCAE CO[C@@H]1COCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(O)(C(F)(F)F)CC1 1315729767 CBQYSPZACGPNBL-MGPQQGTHSA-N 485.529 0.833 0 10 JCAE COCCN(C)CCn1c(CNC(=O)c2cccs2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1316074374 FRNWODJHKLYELE-CVEARBPZSA-N 477.591 0.783 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCn2cc(C)cn2)C1 1359435852 FAAMNEROTBQGCA-RBUKOAKNSA-N 494.622 0.169 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](NC(=O)NC3CC3)C2)n1Cc1ccc(F)cn1 1360683623 FXOUXISDTFXNDS-WBMJQRKESA-N 466.543 0.511 0 10 JCAE COc1ccc(C(=O)N2CCC[C@H]2C(=O)NCCS(=O)(=O)NC[C@@H]2CCCCO2)cc1 1435182136 BRCUJQYYLKJLOG-OALUTQOASA-N 453.561 0.905 0 10 JCAE COCCn1cc(C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)c(=O)cc1C 1440712012 DQWZJDKYVWBARW-UHFFFAOYSA-N 452.533 0.945 0 10 JCAE C[C@H]1Oc2ccccc2N(CCC(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(N)=O)C1=O 1445484733 DTAUZTOFNKTZDL-SJLPKXTDSA-N 452.511 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478.575 0.948 0 10 JCAE O=c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n(CCOCCO)cc1OCCCO 1870359668 FPMKLOMJRZDISU-UHFFFAOYSA-N 489.569 0.665 0 10 JCAE COCCOC(=O)COc1cn(Cc2cccnc2)c(CN(CCOC)CCOC)cc1=O 1870474388 FRMHKCPTRHUKMO-UHFFFAOYSA-N 463.531 0.955 0 10 JCAE O=C(COc1cn(Cc2cccnc2)c(CN2CCC(O)CC2)cc1=O)NC[C@@H]1CCCO1 1870544262 ZMEWNILDUJTSQG-NRFANRHFSA-N 456.543 0.922 0 10 JCAE NC(=O)COc1cn(C[C@@H](c2ccccc2)N2CCCC2)c(CN(CCO)CCO)cc1=O 1870669897 IQQLFDRADKATCF-NRFANRHFSA-N 458.559 0.336 0 10 JCAE OCCN1CCN(c2nc(=NCCCCN3CCCC3)[nH]c(=NCCCCN3CCCC3)[nH]2)CC1 1871473637 YNBJJYVHSUKSEN-UHFFFAOYSA-N 489.713 0.406 0 10 JCAE CCCCOC(=O)c1cccc(NC(=O)COc2nonc2CC(=O)N2CCN(CCO)CC2)c1 1872637755 XJWDAVDTERELDJ-UHFFFAOYSA-N 489.529 0.723 0 10 JCAE COc1cccc([C@@H]2c3[nH]cnc3CCN2C(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)c1OC 1872973819 CBSMRKNDIKWJQF-VTJXTGGHSA-N 488.566 0.937 0 10 JCAE CCCn1c(C(=O)NCCN2C(=O)CSC2=O)cc2c(N3CCN(CCO)CC3)ncnc21 1873576328 UGJPXZWOVVAHIT-UHFFFAOYSA-N 475.575 0.381 0 10 JCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1 1874177355 YUANJPKKUBEYPR-HNNXBMFYSA-N 454.530 0.937 0 10 JCAE COc1cc(S(N)(=O)=O)cc(C(=O)NCCN=c2ccc(=Nc3ccc(C)cn3)[nH][nH]2)c1OC 1891125834 IWPNAIAPHLOGLE-UHFFFAOYSA-N 487.542 0.274 0 10 JCAE O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCN(S(=O)(=O)N2CCCC2)CC1 1892380738 CHKHBPNZFYRWNV-OAHLLOKOSA-N 450.517 0.253 0 10 JCAE CN(CC(=O)NC1CCN(S(C)(=O)=O)CC1)c1nc2c(S(C)(=O)=O)cccc2s1 1892389542 JZXRPYKBLJQAKD-UHFFFAOYSA-N 460.603 0.676 0 10 JCAE N[C@@]1(C(=O)Nc2c(I)ncnc2I)CCOC1 2008292558 ZOBLFQXHGJRKQN-VIFPVBQESA-N 460.013 0.742 0 10 JCAE CS(=O)(=O)NCC(=O)Nc1c(I)ncnc1I 2008292816 CVMOJCCJOJAZIW-UHFFFAOYSA-N 482.041 0.174 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CO)CNC(=O)C[C@@H]1CS(=O)(=O)CCN1C(=O)OC(C)(C)C 2011516365 GQCYMFZAVOCWPC-UONOGXRCSA-N 465.569 0.412 0 10 JCAE CC(C)(C)OC(=O)NCCn1cc(C(=O)NCC2(O)CC(NC(=O)OC(C)(C)C)C2)nn1 2060577035 DCOXPJZIGIXONA-UHFFFAOYSA-N 454.528 0.951 0 10 JCAE CC(C)(C)OC(=O)NCC1(O)CN(C(=O)C[C@@H]2CN(C(=O)OC(C)(C)C)CCS2(=O)=O)C1 2066540474 PORBWWVBGGXEOT-CQSZACIVSA-N 477.580 0.509 0 10 JCAE CC(C)(C)OC(=O)NCCn1cc(C(=O)N2CC[C@](NC(=O)OC(C)(C)C)(C(=O)O)C2)nn1 2123660510 AMXLYFSWLKIZAE-HXUWFJFHSA-N 468.511 0.997 0 10 JCAE Cc1nc(I)c(I)n1-c1nc(=N)nc(-n2cncn2)[nH]1 2145233996 KINPCUAJOFXKMS-UHFFFAOYSA-N 495.026 0.568 0 10 JCAE C[C@@H](O)CN(CCNC(=O)OC(C)(C)C)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1=O 2257626639 DBJQGQYKRHBVCE-OAHLLOKOSA-N 458.556 0.800 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H]2OC[C@@H](C(=O)NCC3(CO)CN(C(=O)OC(C)(C)C)C3)O[C@@H]2C1 2265142019 KRWAHXYWPRCSNV-XHSDSOJGSA-N 471.551 0.735 0 10 JCAE COC(=O)[C@@H](CS(=O)(=O)N[C@@H](CN(C)C)C(F)(F)F)NC(=O)OCc1ccccc1 2286050907 DZRGWRDXUJPBJA-KGLIPLIRSA-N 455.455 0.866 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@H]1CNC1(C(=O)O)CC(NC(=O)OCc2ccccc2)C1 2305155323 VCYBKAQZPUBKIK-JOQXDGHVSA-N 479.530 0.829 0 10 JCAE CC(C)(C)OC(=O)N1CC(C[S@](C)(=O)=NC(=O)[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2311667336 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0.989 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCCO[C@@H]2[C@H]1NC(=O)[C@@H]1[C@H](O)[C@H](O)CCN1C(=O)OC(C)(C)C 2357907074 SCHIHGJTXVTQSA-NBPHDZRCSA-N 485.578 0.905 0 10 JCAE CC(C)(C)OC(=O)N1CC([C@@H]2C(=O)NCCN2C(=O)[C@]2(O)CCCN(C(=O)OC(C)(C)C)C2)C1 2379897354 KUDOPADXLFUYIQ-MWTRTKDXSA-N 482.578 0.942 0 10 JCAE CNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)c1 10443854 VHFIEBZATRJALE-UHFFFAOYSA-N 483.568 0.759 0 10 JCAE COC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C(=O)c1cccs1 25421377 GSTQLTGERVUBTA-HOTGVXAUSA-N 480.568 0.130 0 10 JCAE biogenic O=C(O)[C@H](CNCCN1CCOCC1)[C@@H](NCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1 35385423 HHTAJMVPJYUGTF-RTWAWAEBSA-N 465.551 0.180 0 10 JCAE O=S(=O)(O)OC[C@@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O 44167846 FPLSCLTVKXSOHD-HKQLPLSVSA-N 488.696 0.590 0 10 JCAE in-vitro Cc1nn(-c2ccccn2)c(C)c1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1 56938167 BLCYZZIGVDCHOE-UHFFFAOYSA-N 460.560 0.875 0 10 JCAE CCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(=O)CNC(=O)c4ccco4)CC3)ccc21 65032704 YHZJNTIRDJQFEK-UHFFFAOYSA-N 478.552 0.939 0 10 JCAE CCCCOC(=O)C[C@@H]1C(=O)NCCN1CC(=O)Nc1ccc(C(=O)NCCCOC)cc1 66228310 ITIPVQHGDKISDF-LJQANCHMSA-N 462.547 0.925 0 10 JCAE C[C@@]12C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C[C@@](C)(CO)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 100058689 QCOICVPTIKZOPU-YCROVFPPSA-N 484.630 0.938 0 10 JCAE CC(C)(N)C(=O)N[C@@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO 197760204 KJXOYJXMFGXDRR-KRWDZBQOSA-N 463.539 0.283 0 10 JCAE OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)c1ccc(Cl)c(Cc2ccc(O[C@@H]3CCOC3)cc2)c1 504171164 RKDDAJYLEWTGMU-RRWKQDFOSA-N 468.930 0.568 0 10 JCAE O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(OC[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12 504413465 QEDQGHBIRSFRIX-ILCIMEMOSA-N 472.446 0.452 0 10 JCAE biogenic CC[C@H](C)NC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(S(=O)(=O)C[C@@H]3CCCO3)cc2)CC1 520191904 RIKWPNVOEDVILQ-HKUYNNGSSA-N 494.614 0.637 0 10 JCAE CSCC[C@@H](N)C(=O)N(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 554303656 DYLIEDRTFVSZPY-OAHLLOKOSA-N 479.024 0.838 0 10 JCAE O=S(=O)(c1ccc(-n2cccn2)cc1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1 585474222 OESPLDZWOWBSBT-UHFFFAOYSA-N 498.613 0.288 0 10 JCAE NS(=O)(=O)c1ccc(CNC(=O)Nc2ccc(C(=O)NCCN3CCOCC3)cc2)cc1 586586326 DHCQJEVQGOHNBY-UHFFFAOYSA-N 461.544 0.718 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)C(=O)Nc2cccc(NC(C)=O)c2)CC1 590203633 JZRNNUXSHXZBGG-UHFFFAOYSA-N 459.528 0.840 0 10 JCAE CN(C)CCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1 590645680 CRSBXPANRFOLQY-UHFFFAOYSA-N 480.631 0.954 0 10 JCAE C[C@]1(C(=O)NCC2CCN(S(C)(=O)=O)CC2)C[C@H](O)CN1C(=O)OCc1ccccc1 1138007367 GEFIUCPCXAXTPD-GHTZIAJQSA-N 453.561 0.936 0 10 JCAE C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCCCN1S(=O)(=O)N1CCN(S(C)(=O)=O)CC1 1208936462 FBYFCGZXJIACAT-HUUCEWRRSA-N 454.615 0.576 0 10 JCAE CO[C@H](c1ccccc1F)[C@H](C)NC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 1230826392 FWYOSMHVIFDTDF-LPHOPBHVSA-N 457.572 0.721 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(C(C)C)n3CCOCCS(C)(=O)=O)C[C@H]2C)CC1 1286871755 PSNURJSKLXNPRU-QUCCMNQESA-N 484.667 0.842 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(OC[C@H]3CCOC3)CC2)n1C[C@H]1CCOC1 1288828542 FLHSBGMMKJOOJY-BBWFWOEESA-N 457.597 0.947 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](c3ccnn3C)C2)n1CCCN1CCC(O)CC1 1288842857 CWTFKDKVHCDLFB-ZWKOTPCHSA-N 494.666 0.853 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCNC(=O)CC2)n1CCOc1ccc(Cl)cn1 1288869526 IFZZCRFDVWFWRM-GFCCVEGCSA-N 457.944 0.342 0 10 JCAE CCc1nnc(N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)n1CCS(=O)(=O)CC 1292922006 HFEKCQSPDUTKAD-UHFFFAOYSA-N 454.597 0.216 0 10 JCAE CCc1nnc(N2CCC(Oc3cncc(Cl)n3)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1292990746 CATZMCHBKNFPNR-SFHVURJKSA-N 456.956 0.881 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc(-c2cccc(OC(F)F)c2)n1C[C@@]1(O)CCS(=O)(=O)C1 1293217141 FMSOFVSZRLOBRK-QRWLVFNGSA-N 485.513 0.811 0 10 JCAE CCC[C@@](C)(O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(CC(=O)N(C)C)CC1 1293795573 CYNIZYSDFYTLET-JOCHJYFZSA-N 458.567 0.687 0 10 JCAE 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JCAE COC(=O)Cc1ccc(Nc2nc(N3CCC(C(N)=O)CC3)nc(N3CCC(C(N)=O)CC3)n2)cc1 1871733370 DUKXMWIXYBWKAY-UHFFFAOYSA-N 496.572 0.734 0 10 JCAE COc1ccc(CCN2C[C@@H](C(=O)N3CCC(C(=O)N[C@H]4CCS(=O)(=O)C4)CC3)CC2=O)cc1 1872910070 PUVJXIIOYHTYOY-PMACEKPBSA-N 491.610 0.628 0 10 JCAE CCN(CC)CCCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)CC1 1872918280 XLFYTUPCUFYCGE-JOCHJYFZSA-N 479.666 0.644 0 10 JCAE NS(=O)(=O)c1ccc(CN2C[C@H](C(=O)N3CCC(C(=O)NCc4cccnc4)CC3)CC2=O)cc1 1872924829 CCLGAKGQTDNGMM-HXUWFJFHSA-N 499.593 0.633 0 10 JCAE COC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@]1(O)CCN(C(=O)OC(C)(C)C)C[C@H]1O 1890185036 OHYOFEFNTHWUSS-DMPWYTOCSA-N 473.567 0.814 0 10 JCAE CC(C)(C)OC(=O)N=S1(=O)CC2(CN(C(=O)[C@@]3(O)CCN(C(=O)OC(C)(C)C)C[C@@H]3O)C2)C1 1890209078 AXALKIDBSSCGCM-LHSJRXKWSA-N 489.591 0.965 0 10 JCAE CC(=O)N1CCN(C(=O)c2ccc(C(=O)N3CCC(C[C@@H]4NC(=O)N(C)C4=O)CC3)cc2)CC1 1891166723 DUNQJURHYWGXIH-FQEVSTJZSA-N 469.542 0.783 0 10 JCAE O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCO[C@@H](C(=O)N2CCCCC2)C1 1891726048 ULKYGZGMSXUBLY-MRXNPFEDSA-N 474.377 0.967 0 10 JCAE Cn1cc(S(=O)(=O)N2CCC[C@@H](COc3cc(C(F)(F)F)ccn3)C2)c(=O)n(C)c1=O 1892117312 FBFICZUALRVLEP-GFCCVEGCSA-N 462.450 0.978 0 10 JCAE Cc1nc(I)c(I)n1CC(CO)(CO)CO 1984600987 WCLHPMBLOGXORD-UHFFFAOYSA-N 452.030 0.364 0 10 JCAE Cn1nnc(CNC(=O)OC(C)(C)C)c1C(=O)N[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O 2063346938 VIVWPYDLOCMPOX-UONOGXRCSA-N 454.528 0.940 0 10 JCAE CN1CC[C@H]2CC(=O)N3CCO[C@@H](C3)C(=O)N(CCNC(=O)CC(C)(C)C)CC(=O)NCC[C@H]2C1 2080483220 LYOOOTGSWNAUAK-UFYCRDLUSA-N 493.649 0.073 0 10 JCAE CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N1CCn2c(CNC(=O)OC(C)(C)C)nnc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c1ccccc1 2286049966 SHUASYKRDUJNEC-AWEZNQCLSA-N 455.455 0.997 0 10 JCAE COC(=O)[C@@H](CS(=O)(=O)N(C)CC1(S(C)(=O)=O)CC1)NC(=O)OCc1ccccc1 2286050911 DZVWXAXNZUNQGS-OAHLLOKOSA-N 462.546 0.293 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)CN(C(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)C1 2299096510 FLKDNAPYEMCXFA-MCIONIFRSA-N 465.569 0.411 0 10 JCAE CC(C)(C)OC(=O)NCC1(O)CN(C(=O)C2(S(C)(=O)=O)CN(C(=O)OC(C)(C)C)C2)C1 2306886260 ILIZOTKENWJKLA-UHFFFAOYSA-N 463.553 0.119 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@H](CO)[C@@H](NC(=O)[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C1 2311674780 AEGWNBYCUZQXLR-DGADGQDISA-N 459.540 0.062 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)N1CCC[C@H]2CC[C@]21CNC(=O)C(F)(F)F 2320912300 WFQFZNNXJLHPSA-SGTLLEGYSA-N 453.458 0.684 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@](COCc2ccccc2)(C(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2C(=O)O)C1 2332872334 SHWPUXKVDOKMLM-NWFVXXGESA-N 464.515 0.848 0 10 JCAE NC(=O)[C@H]1C[C@H](NC(=O)C(F)(F)F)CN(C2(C(=O)O)CCN(Cc3ccccc3)CC2)C1 2345255615 RPZUDYDOPNTLLW-HOTGVXAUSA-N 456.465 0.960 0 10 JCAE NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1 15722006 FYRLHJWHYOTPFX-HJOGWXRNSA-N 490.560 0.908 0 10 JCAE C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)NC[C@H](c3cccnc3)N3CCOCC3)cc2)C1=O 16677214 VQDQGMQDPBBSEW-OXJNMPFZSA-N 494.595 0.746 0 10 JCAE CN(CC(N)=O)C(=O)[C@@H]1[C@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)c1cccn1C 25170917 ZJJWSEYSNXMGCR-QAPCUYQASA-N 462.457 0.652 0 10 JCAE biogenic COc1ccc(C(=O)N(CCCN2CCCC2=O)CCS(=O)(=O)N2CCNCC2)cc1 46140748 RDVVRMHIBUKZER-UHFFFAOYSA-N 452.577 0.385 0 10 JCAE CC(=O)N1CCN(C(=O)CN2C(=O)[C@H]3CCCCN3c3ccc(S(=O)(=O)N(C)C)cc32)CC1 64956352 XOLQTZIREARLJK-LJQANCHMSA-N 477.587 0.333 0 10 JCAE O=S(=O)(NC[C@H]1O[C@H](Cc2cc(CN3CCOCC3)on2)CC[C@@H]1O)c1ccccc1 77263461 LJYUZFQNMHSIQO-DZFGPLHGSA-N 451.545 0.936 0 10 JCAE COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1 104844255 FQRFUUHJHIJYFP-RXYORGTDSA-N 464.478 0.894 0 10 JCAE CC(C)(C)c1cc(O)cc(SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)c1O 111483277 RIXJAQXYSDPXNL-OLZOCXBDSA-N 471.532 0.365 0 10 JCAE O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCC(c2nc(C3CCOCC3)no2)CC1 169779935 MNNBURGFLRDKMX-UHFFFAOYSA-N 497.618 0.959 0 10 JCAE O=C1CCN(S(=O)(=O)c2ccccc2)CCC[C@@H](C(=O)NCCN2CCOCC2)CCN1 257183286 RFUDXTOKUAEEDP-LJQANCHMSA-N 466.604 0.432 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)C(=O)Nc2ccc(-n3nccn3)cc2)CC1 727949761 AGFXZXGORQKWFN-UHFFFAOYSA-N 469.527 0.463 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CC[C@H](CO)[C@H](O)C3)CC2=O)cc1 1138190557 BMCZFDHVYPYYLV-GPMSIDNRSA-N 453.561 0.272 0 10 JCAE CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCc3nn(C)c(=O)cc3C1)n2C 1148396604 BDOONQLLLSPQSL-UHFFFAOYSA-N 458.544 0.435 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)CCN(C)CC3)CC2)c1 1156956475 MMNJRKXJBDIOCK-UHFFFAOYSA-N 450.605 0.996 0 10 JCAE CS(=O)(=O)Cc1ccc(S(=O)(=O)N2CCC(Oc3ccnc(C(N)=O)c3)CC2)cc1 1188680348 GJPYILLCBQSWLA-UHFFFAOYSA-N 453.542 0.957 0 10 JCAE CN([C@H]1CCN(S(C)(=O)=O)C1)S(=O)(=O)c1cc2c(cc1Br)OCCO2 1211950557 FZHNHEOKBNSVGX-JTQLQIEISA-N 455.352 0.875 0 10 JCAE CC(=O)Nc1ccc(Cn2c(CNC(=O)c3cccs3)nnc2N2CCS(=O)(=O)CC2)cn1 1286896164 IALGDFRVIJLKLX-UHFFFAOYSA-N 489.583 0.906 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(OCC(N)=O)CC2)n1CC1(N(C)C)CCCCC1 1288827710 AMNWCOSHTVAYCG-INIZCTEOSA-N 485.655 0.624 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](Cn3cccn3)C2)n1CCc1ccc(O)cc1 1288874569 HZGVSJDULPBPOZ-QFBILLFUSA-N 475.575 0.939 0 10 JCAE CC1(C)CN(CCn2c([C@@H]3CCOC3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)CCO1 1289043062 HXLKPQPCWSOXOX-ZWKOTPCHSA-N 470.640 0.658 0 10 JCAE Cc1ccc(OCc2nnc(N(C)CCNS(C)(=O)=O)n2CC2(O)CCOCC2)cc1 1289786215 CVWFSBITNSBEHO-UHFFFAOYSA-N 453.565 0.692 0 10 JCAE O=C([C@@H]1CCO[C@H](c2ccccc2)O1)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 1291777538 HWOLTAZPVOMRTK-AOIWGVFYSA-N 458.558 0.152 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCC[C@H]2c2nncn2C)n1CCS(=O)(=O)N(C)C 1292099942 FUFLEHUKQLBQMH-HNNXBMFYSA-N 467.600 0.558 0 10 JCAE CCc1cnc(CN(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCCS2(=O)=O)s1 1292641320 HWMWCHXSSOXSTM-AWEZNQCLSA-N 488.661 0.871 0 10 JCAE COc1ccccc1-n1nccc1[C@@H]1OCC[C@H]1C(=O)NCC(=O)NCCN1CCOCC1 1292871375 BXMUKAXBQPPOSA-VGOFRKELSA-N 457.531 0.523 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H](C)CNC(=O)OC(C)(C)C)CC1 1296282111 FWQRGDBNWUNBSY-QGZVFWFLSA-N 494.641 0.835 0 10 JCAE CCOC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@H](C(=O)NC)C2)CCCC1 1296690422 HCNBPEOCECLZSG-QZTJIDSGSA-N 498.650 0.923 0 10 JCAE CNC(=O)CCN(C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@@H]1CCOC[C@@H]1OC 1299201547 CDWHNBUWPSEZBW-WMZOPIPTSA-N 465.576 0.972 0 10 JCAE CN1CCC(CNC(=O)[C@](C)(O)CN2C(=O)C(C)(C)c3ccccc32)(N2CCOCC2)CC1 1299359139 BCLCOBUBKIHGRK-XMMPIXPASA-N 458.603 0.975 0 10 JCAE COc1ccc(CCc2nnc(N3CC[C@@H](C(N)=O)C3)n2CCS(=O)(=O)N(C)C)cc1 1300115775 ADYVKUMCDORFRA-MRXNPFEDSA-N 450.565 0.275 0 10 JCAE COCC(=O)N1CCN(c2nnc(-c3cccnc3)n2CC2(S(C)(=O)=O)CCCC2)CC1 1300886698 GRLRBHNYECTLGC-UHFFFAOYSA-N 462.576 0.993 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(-c4cnn(C)c4)n3CC(=O)N(C)C)C[C@H]2C)CC1 1301708560 OQUGGTKTCOXLAN-VQIMIIECSA-N 457.583 0.146 0 10 JCAE CS(=O)(=O)N1CCCN(c2nnc(-c3ccccc3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1302474607 HAYABUNJKVLYFZ-INIZCTEOSA-N 453.590 0.852 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1CCCC(C)(C)C 1303864319 BWUISOWVBVIHNY-MRXNPFEDSA-N 457.645 0.925 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2CCS(=O)(=O)CC2)C[C@@]2(CCOC2)O1 1305131692 GDBVIFRXLVHXCD-SPYBWZPUSA-N 491.636 0.097 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(C(=O)Nc2ccc(C)c(C)c2)n1CCS(=O)(=O)N(C)C 1306241537 DILMZNUJWOPOHP-KRWDZBQOSA-N 477.591 0.753 0 10 JCAE CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)N(C)Cc1cn(-c2cccc(Br)c2)nn1 1312987250 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C[C@@H](NS(C)(=O)=O)c1nnc(N(C)Cc2ccccc2Cl)n1CCNS(C)(=O)=O 1360655372 GMTDDRURXVEGIB-GFCCVEGCSA-N 465.001 0.727 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1C[C@H]1CCCCS1 1360707605 HHTDOPHQWAXUIB-HZPDHXFCSA-N 473.669 0.384 0 10 JCAE CO[C@@H]1C[C@H](C(=O)NCCS(=O)(=O)N2CCOCC2)N(C(=O)OCc2ccccc2)C1 1434929484 CWVQAAQTNPGREB-QZTJIDSGSA-N 455.533 0.191 0 10 JCAE COc1ccc([C@@H](CNC(=O)C2=CN(C)S(=O)(=O)N=C2C)N2CCOCC2)cc1OC 1440897005 BAZZXPMECGHDPL-QGZVFWFLSA-N 452.533 0.728 0 10 JCAE Cc1ccc(S(=O)(=O)NCCN2CCN(C(=O)[C@@H]3CC(=O)N(CC(C)C)C3)CC2)cc1 1443492428 GAGPIBFYXFSBPA-LJQANCHMSA-N 450.605 0.922 0 10 JCAE CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 1453102949 BNTIYGSMJDRMII-QWHCGFSZSA-N 457.357 0.976 0 10 JCAE C[C@@H](NC(=O)[C@@H](c1cnn(C)c1)N(C)C(=O)OC(C)(C)C)C(=O)N1CCS(=O)(=O)CC1 1464809651 FZPNKXXTTXHAMC-UKRRQHHQSA-N 457.553 0.090 0 10 JCAE Cn1nc2cc(Br)ccc2c1C(=O)N[C@@H]1CC(=O)N(CCN2CCOCC2)C1 1465379126 HJDOMVNKFDGMIS-CQSZACIVSA-N 450.337 0.999 0 10 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CCCn1c(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc2c(=O)n(C)c(=O)n(C)c21 1890758832 QZZHSNAMVNLMTJ-UHFFFAOYSA-N 496.572 0.038 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NC[C@H]2CCS(=O)(=O)C2)cc1 1890990000 RWQAPXLBDIDDGJ-CRAIPNDOSA-N 457.574 0.739 0 10 JCAE COCCn1c(C(=O)N2CCC[C@@H](COc3ncccn3)C2)cc2c(=O)n(C)c(=O)n(C)c21 1891502394 ZXMZMLCIYWYFSJ-OAHLLOKOSA-N 456.503 0.406 0 10 JCAE O=C(c1ccc(-n2cnnn2)cc1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1 1891648662 XSEFNCGVLCEPPO-UHFFFAOYSA-N 452.429 0.874 0 10 JCAE Cn1c(=O)c2cc(S(=O)(=O)N3CCC[C@@H](COc4cc(C(N)=O)ccn4)C3)ccc2n(C)c1=O 1891735292 XNZIPUFZAJZXKW-CQSZACIVSA-N 487.538 0.211 0 10 JCAE CC(C)(C)OC(=O)NCC1(O)CN(C(=O)[C@]2(NC(=O)OC(C)(C)C)CCS(=O)(=O)C2)C1 2013646040 VTXFPMVYCSLRGF-IBGZPJMESA-N 463.553 0.166 0 10 JCAE Cn1ncc(I)c1CNC[C@]1(O)CN(C(=O)OC(C)(C)C)C[C@@H]1O 2015737232 KTVLSAWSSNPJLK-WFASDCNBSA-N 452.293 0.457 0 10 JCAE Cn1nnc(Br)c1S(=O)(=O)N[C@H]1CCOC[C@H]1NC(=O)OCc1ccccc1 2054339713 RUFVYFUTCGWYKQ-QWHCGFSZSA-N 474.337 0.940 0 10 JCAE 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CC(C)(C)OC(=O)N1CCOC[C@@H]1CNC(=O)[C@H]1[C@@H](O)[C@@H](O)CCN1C(=O)OC(C)(C)C 2311689813 FEVCCZYMVFNHDK-JONQDZQNSA-N 459.540 0.470 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CCOC[C@H]1C(=O)NC[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2312324687 IGYHMFGCDMPCSH-DGXTUMSLSA-N 459.540 0.374 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@H](O)C[C@H]1C(=O)NC[C@H]1[C@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2312326727 ZILIZZWGKCUZMV-QXKUPLGCSA-N 459.540 0.204 0 10 JCAE O=C(O)CN(C(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O 2322570040 FCFRRFNSUIXAQI-MOPGFXCFSA-N 458.492 0.529 0 10 JCAE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@](NCC(CO)(CO)NC(=O)OC(C)(C)C)(C(=O)O)C1 2323105033 TVVJHOUSVHWSFD-SZNDQCEHSA-N 461.556 0.924 0 10 JCAE COCC[C@]1(NC(=O)[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2332881050 CFWPARUSPVWORZ-CJKQYIFKSA-N 473.567 0.860 0 10 JCAE CC(C)(C)OC(=O)N1CCN([S@@](C)(=O)=NC(=O)[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)CC1 2332882426 VTFCCRMBKLEPRI-UVEKOQGWSA-N 492.595 0.420 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@]2(C(=O)NC[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)CO[C@H]1C2 2334208627 RSMNBAURJVCVBX-PBAVXBTDSA-N 471.551 0.516 0 10 JCAE COc1ccc(NC(=O)CNC(=O)CNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1 16041535 ZEYQHAUAXCXKOT-HMPZBHLVSA-N 493.513 0.263 0 10 JCAE biogenic C=CCn1c(S)nc2cc(C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)ccc2c1=O 31248267 LXPJYNRAGOKMFB-UHFFFAOYSA-N 479.584 0.206 0 10 JCAE O=C(c1coc(CN2CCN(C[C@H](O)CN3CCOCC3)CC2)n1)N1CCN(c2ccccc2)CC1 34677734 YSAJGYLQPWETQS-QHCPKHFHSA-N 498.628 0.448 0 10 JCAE COC(=O)[C@@H]1O[C@@H](Oc2c(Br)cc(C#N)cc2Br)[C@@H](O)[C@@H](O)[C@H]1O 35850355 KVJLEHVJCIGXOK-JVOAVLCXSA-N 467.066 0.443 0 10 JCAE Nc1nc(O)c2c(n1)NC[C@@H]1CCN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@@H]21 169333164 MUNDNNLSVBKBJD-CFVMTHIKSA-N 470.486 0.848 0 10 JCAE Cc1noc(CS(=O)(=O)[C@@H]2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)C2)n1 585330927 WOCLFOVDBZSYAU-OAHLLOKOSA-N 466.541 0.591 0 10 JCAE 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Cc1cc(C)n(Cc2nnc(N3CCN([C@H](C)C(=O)NC4CC4)CC3)n2CC(=O)NCC(F)F)n1 1290639312 ALMQIQCHJVUWQG-MRXNPFEDSA-N 493.563 0.310 0 10 JCAE CC[C@H](C)NC(=O)CCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(C)C(=O)C1 1291795489 HNOOSMIXJXEKPQ-HNNXBMFYSA-N 462.576 0.932 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc([C@H]3CCOC3)n2CCNC(=O)C2CC2)CC1 1295014670 FNZHHFSJMQRVKC-INIZCTEOSA-N 454.597 0.606 0 10 JCAE CCN(C)C(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(N2CCN(CC)C2=O)CC1 1295054548 AYNWJNYNCWTVMQ-HNNXBMFYSA-N 484.627 0.093 0 10 JCAE O=C(N[C@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1)c1cc(S(=O)(=O)N2CCCC2)ccc1O 1295607069 FNNCQPCTQGCAFE-LIRRHRJNSA-N 458.558 0.643 0 10 JCAE COC[C@@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)OC 1296253107 DLZNJXDSORXNKX-OAHLLOKOSA-N 454.549 0.304 0 10 JCAE CCO[C@]1(c2nnc(N3C[C@@H](COC)O[C@H](C)C3)n2CCN2CCN(C(C)=O)CC2)CCOC1 1296576212 FRQXJZUXJCYKEV-QMHWCDLVSA-N 480.610 0.334 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cc(Br)c[nH]2)nnc1N1CCCN(C(C)=O)CC1 1299295552 GBXMQECXBKBQEU-UHFFFAOYSA-N 474.385 0.644 0 10 JCAE CO[C@@]1(C)CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)NC(C)C)CC1 1299762294 BKQUPPYCOLTXJI-UTKZUKDTSA-N 486.639 0.921 0 10 JCAE COc1cccc(-c2nnc(N3CCC[C@@H](C(N)=O)C3)n2CCS(=O)(=O)NC(C)C)c1 1300374275 FUZCZUUTAAAGFF-MRXNPFEDSA-N 450.565 0.983 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4cnccn4)n3CCC(=O)NC(C)C)C[C@@H]2C)CC1 1301768382 VQUFJDHGOKNFPP-PXNSSMCTSA-N 469.594 0.639 0 10 JCAE C[C@H]1CN(c2nnc(-c3cccnc3)n2C[C@@H]2CCCS(=O)(=O)C2)CCN1S(C)(=O)=O 1302888449 FONFCMPEYWADHE-HOTGVXAUSA-N 468.605 0.635 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)CCN2CCOC(C)(C)C2)n1CCN1CCOC[C@H]1C 1303340836 HIOLZEYHFQGLBL-GOSISDBHSA-N 451.616 0.684 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1C[C@@H]1CCC=CO1 1303399952 HLMFCTKNZNTIPA-SFHVURJKSA-N 461.567 0.090 0 10 JCAE C[C@H](c1ccsc1)N1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCNS(C)(=O)=O)CC1 1303628055 GHTMVCWXXMBTFU-GDBMZVCRSA-N 467.621 0.723 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(C)(F)F 1303777084 DHSKIGFRIXJCEO-CHWSQXEVSA-N 473.568 0.526 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C[C@@H]3CCOC3)CC2)n1CCc1ccncc1 1303864538 DREBOOKPWHBPLD-MJGOQNOKSA-N 463.608 0.685 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2ccco2)CCN1CCOC 1306433059 HGBZGGOWLLEPQM-QZTJIDSGSA-N 494.618 0.750 0 10 JCAE CCCC(=O)NC[C@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCn2cncn2)C1 1306519011 GXKFOEDSTRLOBF-IAGOWNOFSA-N 464.596 0.605 0 10 JCAE CNS(=O)(=O)[C@@H]1CCN(C(=O)Nc2cccc(S(=O)(=O)N3CCCN(C)CC3)c2)C1 1310259838 GMTOKGTVVWPYNM-QGZVFWFLSA-N 459.594 0.168 0 10 JCAE CCCNC(=O)CCn1c(-c2cccn2C)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1313478618 HQKMPDYJHDAFLS-LJQANCHMSA-N 456.595 0.943 0 10 JCAE CCCNC(=O)CCn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N(C)CCC(=O)NC 1313480798 DPJCYYZQEFGAMR-UHFFFAOYSA-N 454.535 0.681 0 10 JCAE CCCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCN(CC(=O)NC2CC2)CC1 1313495646 ALPKVVVFAYLJLH-UHFFFAOYSA-N 457.583 0.067 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@H](C)OC)CC1 1313700271 DBZMPLFPNSTBFI-KRWDZBQOSA-N 458.567 0.951 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(COc3ccc(C)cc3)n2C[C@@]2(O)CCO[C@H]2C)CC1 1313988773 BXIXURRZRBPJJI-CYFREDJKSA-N 472.590 0.964 0 10 JCAE CCOc1ccc(-c2nnc(N3CCNC(=O)CC3)n2CC(=O)N2CCOCC2)cc1OC 1314177873 BPLHXVWDLUMLGO-UHFFFAOYSA-N 458.519 0.538 0 10 JCAE CN(CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)O)c1ccccc1 1314858579 BLSNNQOOHUNRAV-SFHVURJKSA-N 466.608 0.955 0 10 JCAE CN1CCC2(CCN(c3nnc([C@H]4CCS(=O)(=O)C4)n3CCC(=O)NC(C)(C)C)CC2)C1=O 1314926931 GAYQESIAOOSPEC-INIZCTEOSA-N 480.635 0.934 0 10 JCAE COc1cc(Cn2c([C@H]3CCC(=O)N3)nnc2N(C)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 1315316066 BCZGADNBRUFCDW-HUUCEWRRSA-N 479.559 0.927 0 10 JCAE COCC[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCOCC2)C1 1316000180 IACTVEZNYKBAIG-RBUKOAKNSA-N 486.639 0.196 0 10 JCAE COCCN1C[C@@H](Cn2c(CNC(=O)c3cccs3)nnc2N2CC(=O)N(C)C[C@@H]2C)CC1=O 1316120935 DKBGVLATZVDSND-HOTGVXAUSA-N 489.602 0.431 0 10 JCAE NC(=O)[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccnc(C(F)(F)F)c2)C1 1316547534 HIBRKJHMKXOBMZ-STQMWFEESA-N 458.466 0.954 0 10 JCAE CC(=O)N1CCN(c2nnc(C(=O)NCc3ccc(Cl)cc3)n2C[C@H]2CCC(=O)N2)CC1 1359381977 XDDCSAUUNQVGPL-QGZVFWFLSA-N 459.938 0.809 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2N(C)CCCC2(C)C)CC1 1359390470 GDDOUYDZOJTKSP-ROUUACIJSA-N 452.625 0.969 0 10 JCAE CC(C)OCCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCO2)CC1 1360410055 BUAGCBOISBECBY-RTBURBONSA-N 486.639 0.337 0 10 JCAE O=C(CNS(=O)(=O)c1c(F)cccc1F)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 1442350851 GSWCWDYIMPKDEL-STQMWFEESA-N 452.501 0.438 0 10 JCAE COC(=O)COc1ccc(CN(C)CC(=O)Nc2cc(S(N)(=O)=O)ccc2OC)cc1 1459979149 FREPFYKEPKTFTD-UHFFFAOYSA-N 451.501 0.965 0 10 JCAE O=C1NCCN1c1cccc(C(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)c1 1464898838 BZPNWVZGTWWUCC-IBGZPJMESA-N 450.561 0.568 0 10 JCAE COc1ccc(N2C[C@@H](C(=O)N[C@H](Cc3ccccc3)C(=O)NCCC(N)=O)CC2=O)cc1 1465759641 GCJKVHIHLFNDNK-FXAWDEMLSA-N 452.511 0.767 0 10 JCAE C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)N(C)CCn1cc(Br)cn1 1468710603 DBFPDKOVGYGMRS-NSHDSACASA-N 458.338 0.570 0 10 JCAE CNS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc4c(N(C)C)ncnc4n3C)CC2)cc1 1471594645 HIESVTRNKGHNEF-UHFFFAOYSA-N 457.560 0.905 0 10 JCAE O=C(NCCC(=O)N1CCN(c2ccccn2)CC1)NCc1ccc2c(c1)CCS2(=O)=O 1477659922 FWKWMYLLYGSJHM-UHFFFAOYSA-N 457.556 0.950 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2CCN(CC)C(=O)OC(C)(C)C)CC1 1502420723 AQUWPEQOXCFCHT-UHFFFAOYSA-N 494.641 0.931 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@@H](N4CCCC4=O)C3)n2CCS(=O)(=O)NC(C)C)CCOC1 1502681101 BWUQTXMXXXOZJR-DYESRHJHSA-N 484.623 0.459 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C(=O)NC)CC3)n2CCNC(=O)c2ccco2)CCOC1 1502710931 DPVRDLYHVZFJNQ-OAQYLSRUSA-N 461.523 0.415 0 10 JCAE CN(C)CCN1CCC(Cn2c(-c3cnccn3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)CC1 1503398079 FZDLEUPATKEROB-GOSISDBHSA-N 462.624 0.632 0 10 JCAE COc1cccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)[C@@H]2CCS(=O)(=O)C2)c1 1504361826 CVMBXELTYHTOHJ-AEFFLSMTSA-N 499.615 0.291 0 10 JCAE COc1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCCN(S(C)(=O)=O)CC2)c1 1504361929 FDWJMJXFXPKFCP-KRWDZBQOSA-N 483.616 0.709 0 10 JCAE COC[C@@H]1CN(c2nnc(CNC(=O)c3cccs3)n2C[C@@]2(O)CCO[C@H]2C)CCO1 1504732712 ANRXDUGKJSUXEG-AVYPCKFXSA-N 451.549 0.661 0 10 JCAE O=C(Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2cnccn2)CC1)NCC(F)(F)F 1505344244 HHTCWTFBTXMUHQ-LBPRGKRZSA-N 453.429 0.024 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC3(CCOCC3)C2)n1C[C@H]1CCS(=O)(=O)C1 1510199479 GKNYZQIJWSUMHA-LSDHHAIUSA-N 461.610 0.330 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(F)cc1 1516798663 FCZZIDBBNKGBJY-QGZVFWFLSA-N 489.595 0.669 0 10 JCAE CNC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C2CCOCC2)C1 1517592616 CIXFAAQZLGUVQN-IAGOWNOFSA-N 470.596 0.000 0 10 JCAE COc1cccc(-c2nnc(N3CCN(C)C(=O)[C@H]3C)n2CC2(O)CCS(=O)(=O)CC2)c1 1518380464 FRMPMOYPJJMXEC-OAHLLOKOSA-N 463.560 0.560 0 10 JCAE COc1ccccc1OCc1nnc(N2CCN3C(=O)NC[C@@H]3C2)n1CCS(=O)(=O)NC(C)C 1518518642 HWUROXNANYTUNI-MRXNPFEDSA-N 493.590 0.407 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccnc(C(F)(F)F)c2)CC1 1518655990 GMOJEJJWYIWZJM-AWEZNQCLSA-N 467.452 0.986 0 10 JCAE COC[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2nccc(C(F)F)n2)C1 1518891707 CFIMBHMMZPISJZ-HIFRSBDPSA-N 487.533 0.860 0 10 JCAE CS(=O)(=O)[C@H]1CCCCN(c2nnc(C(=O)N3CCCC3)n2CC(=O)NCC(F)(F)F)C1 1519506527 BXGWWASQLOGDSN-ZDUSSCGKSA-N 480.513 0.596 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2nnc(C)s2)C1 1540936366 AKIKRHSPAGISHV-RISCZKNCSA-N 456.598 0.401 0 10 JCAE CC(C)(C)[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1541164784 DOYTULHKSQYVDO-SPYBWZPUSA-N 460.622 0.602 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@H](NC(=O)NC3CC3)C2)n1C[C@H](C(C)C)N1CCOCC1 1541658018 BYOIKBFOEYRQGC-RBUKOAKNSA-N 476.626 0.813 0 10 JCAE Cc1nccnc1N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cccc(CO)c2)CC1 1542986326 IBHPMGRPPPEWRX-KRWDZBQOSA-N 486.602 0.854 0 10 JCAE C[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)N2CCSCC2)C1 1544400628 FPNGFNXWVSWNEV-CABCVRRESA-N 463.651 0.405 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc([C@H]3CCCCO3)n2CCNS(C)(=O)=O)CC1 1545714709 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CCN1CCN(C[C@H](C)CNC(=O)[C@H]2CN(Cc3nc(O)c4ccccc4n3)CCO2)CC1 1585137067 GWEOHWDVCFGMCH-WIYYLYMNSA-N 456.591 0.926 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(N2CCCC2=O)CC1 1615912602 BHUYLKUFDDHTTI-MRXNPFEDSA-N 480.635 0.934 0 10 JCAE COc1ccc(N2C[C@@H](C(=O)NC3CCN(CCS(C)(=O)=O)CC3)CC2=O)c(OC)c1 1616315101 BRIFOGOTLDHLDO-HNNXBMFYSA-N 453.561 0.682 0 10 JCAE CN(c1nnc([C@H]2CCC(=O)N2)n1CC1(S(C)(=O)=O)CCCC1)[C@H]1CCS(=O)(=O)C1 1617747191 BREXJVJPBISKNI-UONOGXRCSA-N 459.594 0.210 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H]2CCC[C@H]21 1618515221 AJQHJXLWWJTVRU-OAGGEKHMSA-N 454.597 0.762 0 10 JCAE COc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@]3(CCO[C@@H]3C)C2)cn1 1619272515 ICVPBYPMDDQANU-MDOVXXIYSA-N 466.564 0.724 0 10 JCAE COCCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CC2(O)CCOCC2)C[C@H]1C 1619932764 GBDMNPQXSMKTQY-QGZVFWFLSA-N 459.551 0.624 0 10 JCAE O=C(CN1CCCN(C(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)CC1)N1CCCC1 1627180705 FVCUGNBIOYXRSC-RTWAWAEBSA-N 458.559 0.915 0 10 JCAE CN(C(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)[C@@H]1CCCC[C@H]1S(C)(=O)=O 1628666079 BPKWCHWBXVCQEW-KBRIMQKVSA-N 457.574 0.501 0 10 JCAE CCOC(=O)C1([S@@](C)=O)CCN(C(=O)NCc2ccc(OCC(N)=O)c(OC)c2)CC1 1629056160 BIQSUJRWKPYUJI-WJOKGBTCSA-N 455.533 0.545 0 10 JCAE CN(C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C1CN(C(=O)OC(C)(C)C)C1 1636914801 HADKXASEYKCLAD-UHFFFAOYSA-N 452.533 0.498 0 10 JCAE Cn1cc([C@@H]2CN(C(=O)[C@@H](CC(N)=O)NC(=O)c3ccccc3F)CC23CCOCC3)cn1 1641053425 GJOOFHHSGRWSNY-PKOBYXMFSA-N 457.506 0.956 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3CCO[C@]4(CCOC4)C3)CC2)c1 1642819168 POCGIIUEWFWMLJ-OAQYLSRUSA-N 451.545 0.213 0 10 JCAE CN(CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCN(S(C)(=O)=O)C1 1643189351 HWDFQDQHKWGIJY-KRWDZBQOSA-N 458.606 0.765 0 10 JCAE C[C@](O)(CNC(=O)NCCS(=O)(=O)N1CCOCC1)c1ccccc1Br 1676265410 IFGWXJKMPGKWQL-INIZCTEOSA-N 450.355 0.618 0 10 JCAE CN1CCN(S(=O)(=O)c2ccccc2CNC(=O)NCCN2CCOC(C)(C)C2)CC1 1683504771 CFPVZVKLTVHGIK-UHFFFAOYSA-N 453.609 0.533 0 10 JCAE CC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2CC[C@@H](C(F)F)N2CCOCC2)[C@@H](C)C1 1690830448 DHQPZPCVCZRWNO-RDJZCZTQSA-N 471.553 0.829 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](NC(=O)NC3CC3)C2)n1CC1(N(C)C)CCOCC1 1692778321 AMQMSRGDRCQRHF-DOTOQJQBSA-N 498.654 0.039 0 10 JCAE Cc1c(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(NC(C)C)CC2)cnn1C 1692941298 APJJVIDUMNNEEX-LJQANCHMSA-N 480.639 0.668 0 10 JCAE C[C@@H]1CCCCN1C(=O)CN1CCN(c2nnc(C(C)(C)C)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1693650552 FALOVWJUKFGBEW-WZONZLPQSA-N 496.678 0.648 0 10 JCAE CCCC(=O)NC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](C)N2CCOCC2)CC1 1695014433 ALHAGLSKBKISFR-IAGOWNOFSA-N 485.655 0.494 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccc3c2OCO3)CC1 1695941135 HKPUIZFRTZVZPC-CQSZACIVSA-N 479.563 0.517 0 10 JCAE CCOC(=O)N[C@H]1CCCN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CCCS(=O)(=O)C2)C1 1695974215 IBYYXCUZMPLBKF-IRXDYDNUSA-N 482.607 0.940 0 10 JCAE CN(C)S(=O)(=O)CCn1c(-c2cccn2C)nnc1N1CCCN(CC(=O)N2CCCC2)CC1 1696630333 CYZJWFGUOVWUAW-UHFFFAOYSA-N 492.650 0.310 0 10 JCAE CN(Cc1ncnn1CC(F)F)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)NCC1CC1 1696728195 COKBHLYWDGMALS-ZDUSSCGKSA-N 472.522 0.199 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2nc(C)c(C)s2)C1 1696940431 IFDKWVKBZGBFBG-JSGCOSHPSA-N 455.610 0.972 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC(CO)CC3)n2C[C@@H]2CCCSC2)C1 1698312420 GWDGAKJUQWWKBR-IRXDYDNUSA-N 459.638 0.963 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3ccccc3Br)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1705989769 BUBGGTKSPKLFJP-LJQANCHMSA-N 498.403 0.926 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H](C)CS(C)(=O)=O)n1Cc1cccc(CO)c1 1706851262 CLYVOYHOXNLHGC-KGLIPLIRSA-N 459.594 0.298 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)Cc2cccs2)n1CCN1CCCS1(=O)=O 1706855585 DOIUENQWCIKPBI-CYBMUJFWSA-N 462.623 0.622 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CCCC3)CC2)n1C[C@@H]1CCS(=O)(=O)C1 1706886833 DPJMBFYGOLBYNB-HOTGVXAUSA-N 474.653 0.388 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCS(=O)(=O)CC2)n1Cc1ccccc1-n1ccnc1 1706893310 BGXPXPJTUOGEIM-HNNXBMFYSA-N 479.588 0.357 0 10 JCAE Cc1noc(C2(C)CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CC(=O)N(C)C)CC2)n1 1707939239 AOPUGUNHLUWMTI-LBPRGKRZSA-N 454.557 0.226 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc(-c2cnccn2)n1CCNC(=O)Cc1cccc(F)c1 1707951197 GMBDYEKGHSPDPT-OAHLLOKOSA-N 452.494 0.900 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2C[C@@H](C)O[C@@]3(CCO[C@@H]3C)C2)n1CC1(O)CCOCC1 1708163299 FCDSJESSXIMWNQ-ASKKUZCQSA-N 473.596 0.203 0 10 JCAE CCCNC(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(CC(=O)N(C)C)CC1 1709832893 ARRHBANFDSLDKM-KRWDZBQOSA-N 468.624 0.791 0 10 JCAE CCN(CC)C(=O)CN1CCCN(c2nnc(CN3CCCC3=O)n2Cc2nnc(C)s2)CC1 1709998306 CVMIPKUZPIBDMP-UHFFFAOYSA-N 489.650 0.989 0 10 JCAE CCN(Cc1cnn(C)c1)c1nnc([C@H]2CCC(=O)N2)n1CCS(=O)(=O)N1CCSCC1 1710096391 GUJPFDINBISCRC-MRXNPFEDSA-N 482.636 0.368 0 10 JCAE CCOC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCOC[C@@H]2OC)CC1 1710358005 ARRKDQDDIHGGEG-SJORKVTESA-N 450.540 0.844 0 10 JCAE CN(C)C(=O)Cn1nc2n(c1=O)CCN(c1nnc(C3CCCC3)n1CC[S@@](=O)C(C)(C)C)C2 1710990470 FNEKXQUMYUWWOA-UUWRZZSWSA-N 492.650 0.950 0 10 JCAE CN(C)c1ccc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@@H](CN(C)S(C)(=O)=O)C2)cn1 1711005000 GZFMUQODSQPHOD-ZWKOTPCHSA-N 490.634 0.846 0 10 JCAE CN(C)S(=O)(=O)CCn1c(-c2ccccn2)nnc1N1CCN([C@H](C(N)=O)c2ccccc2)CC1 1711019462 DAKUSOJUQACOQW-FQEVSTJZSA-N 498.613 0.580 0 10 JCAE COc1ccccc1Cc1nnc(N2CCO[C@H](CNC(C)=O)C2)n1CCNC(=O)C1CC1 1711983162 CLSIUVUDZLFBDV-LJQANCHMSA-N 456.547 0.745 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCCCO3)n2C[C@H]2CCN(S(C)(=O)=O)C2)C[C@H]1C 1712484866 DQWICOBDHIQDCK-QYZOEREBSA-N 470.640 0.958 0 10 JCAE CC(C)CN1C[C@@H]2CN(c3nnc(-c4ccccn4)n3CCS(=O)(=O)N(C)C)CCN2C1=O 1723446437 CNQMYWDPPGAQGY-KRWDZBQOSA-N 476.607 0.814 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)N3CCCC3)CC2)n1C[C@H]1CCSC1 1723947288 FPRBKXYNRAYCHY-HZPDHXFCSA-N 471.653 0.979 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3ccccc3C)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1728665819 GVBJXWYTOQKOCE-QFIPXVFZSA-N 476.603 0.061 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(NC(C)=O)nc2)CC1 1729694320 ASSXXUSNDGRZBX-KRWDZBQOSA-N 454.535 0.983 0 10 JCAE CO[C@@H]1COCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC2(CC1)CNC(=O)C2 1730402777 DQVPREKEWOVBFY-ARFHVFGLSA-N 470.596 0.046 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(N(C)C)CCSC2)CC1 1730782506 IDPUTEXLCPTKNY-QFBILLFUSA-N 475.685 0.094 0 10 JCAE CSC1(Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)CCN2CCOCC2)CCN(C)CC1 1731063057 CFRYMYVPYLUONK-KRWDZBQOSA-N 451.641 0.825 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3C[C@@H](C)N3CCOCC3)C[C@H]2C)CC1 1741064607 NSZVHFJFDMNTOM-SFHLNBCPSA-N 490.653 0.126 0 10 JCAE Cc1ccc(OCc2nnc(N3CCS(=O)(=O)CC3)n2CC(=O)N2CCOCC2)cc1C 1742281566 FZHWCNOTDLOFCP-UHFFFAOYSA-N 463.560 0.568 0 10 JCAE Cc1csc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)[C@H](C)[C@H](C)S(C)(=O)=O)n1 1742535847 GRURQAWDJOBENX-XQQFMLRXSA-N 464.639 0.959 0 10 JCAE CCC[C@@H](C)C(=O)NCCn1c(-c2cnn(C)c2)nnc1N1CCN(S(C)(=O)=O)CC1 1745195351 DJAUAFPECLTZFO-OAHLLOKOSA-N 452.585 0.313 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(=O)c4ccsc4)CC3)n2CCS(C)(=O)=O)CCOC1 1746723966 CYHNRGMZWULTJJ-FQEVSTJZSA-N 483.616 0.999 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCc2ccn(C)n2)CC1 1747429382 IETPQJYPEVHIBE-UHFFFAOYSA-N 487.590 0.810 0 10 JCAE CNC(=O)c1cccc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(C)C(=O)[C@@H]2C)c1 1748156663 DZFMWFNLCSMLSX-GJZGRUSLSA-N 477.591 0.158 0 10 JCAE O=C1CC[C@H](c2nnc(N(CCO)Cc3ccccc3)n2CC2(O)CCS(=O)(=O)CC2)N1 1750417642 GNBORJFOCCNERK-QGZVFWFLSA-N 463.560 0.168 0 10 JCAE CC(C)[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)N(C)C2CC2)CCO1 1750680514 GYKULIQHCWFUGD-YTQUADARSA-N 470.640 0.955 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](F)C1 1751982189 HEWKHFVDCFHMEX-WCVJEAGWSA-N 458.560 0.416 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@H]2CCS(=O)(=O)C2)C1 1760652771 DVAQHLZTZBSVLX-SJORKVTESA-N 475.575 0.713 0 10 JCAE CC(C)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC2(O)CCOCC2)CC1 1761119352 APVNETIFXRQULM-KRWDZBQOSA-N 458.629 0.598 0 10 JCAE CC(C)NC(=O)c1nnc(N2C[C@H](C)O[C@]3(CCO[C@@H]3C)C2)n1C[C@H]1CCS(=O)(=O)C1 1761207103 APOHDICPQQJOIF-QCBUCWTNSA-N 455.581 0.624 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCC2CCOCC2)n1C[C@@H](C)N1CCOCC1 1761471599 GBJZUOPSIXINGF-SJORKVTESA-N 458.629 0.862 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCN2CCOC(C)(C)C2)n1CC1([S@](C)=O)CC1 1761471617 GLYFVSHACAYOIT-JGVYIQDASA-N 476.669 0.346 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(c3ccnn3C)CC2)n1CC1([S@](C)=O)CC1 1761480180 DFYFXOCGEYOWSW-WYIRRWHOSA-N 469.637 0.917 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](Oc3ccccn3)C2)n1CCc1ccn(C)n1 1761483903 AIZZAAKAVPDMTC-NVXWUHKLSA-N 460.564 0.917 0 10 JCAE CCCC(=O)NC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@]2(O)CCO[C@@H]2C)CC1 1763690408 CVVAWSAALIXALL-ZOCZFRKYSA-N 469.608 0.605 0 10 JCAE CCC[C@@H](C)C(=O)NCCn1c([C@H]2CCOC2)nnc1N1CCC(NS(C)(=O)=O)CC1 1763770168 CGMLAGCCFVQFGC-CVEARBPZSA-N 456.613 0.852 0 10 JCAE CCN(c1nnc(-c2cc(Br)c[nH]2)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1764748369 CBMNNTAFGCRKTB-LBPRGKRZSA-N 495.425 0.598 0 10 JCAE CCC[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@H]1C 1765523688 HJXAIEWTIGSLLA-RCCFBDPRSA-N 458.629 0.957 0 10 JCAE CCO[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](COC)OC)C1 1766176611 DKDZEEMRPCYDAA-ZACQAIPSSA-N 461.585 0.278 0 10 JCAE CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCS(C)(=O)=O)C1 1766841012 DPIAVGVNEXKQIF-ZIAGYGMSSA-N 456.569 0.719 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(-c3ccc[nH]3)n2CCN2CCN(C(C)=O)CC2)CC1 1768274950 HWDZKBQYIZRJMY-UHFFFAOYSA-N 478.623 0.345 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(Cc3ccccc3F)n2C[C@H]2CCCN2CCCO)CCO1 1769249269 BASAHOFFOXTSBC-QUCCMNQESA-N 460.554 0.806 0 10 JCAE COCC[C@](C)(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C)S[C@H](C)C1 1769558966 CDLWJTDOWXKAAJ-JEWRLFTDSA-N 477.653 0.729 0 10 JCAE COC1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC(N(C)S(C)(=O)=O)CC2)CCCC1 1769758316 DCIAIKLNYSLFAM-OAHLLOKOSA-N 492.668 0.708 0 10 JCAE COCCN1C[C@H](Cn2c(CC3CCCC3)nnc2N2CCO[C@H](CNC(C)=O)C2)CC1=O 1769881966 GFJOCVPAZPYBCA-WOJBJXKFSA-N 462.595 0.847 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCCN(C(C)C)C2)CC1 1769890467 GBMSBZMLPDYLKF-OALUTQOASA-N 471.672 0.777 0 10 JCAE COCC(=O)N1CCN(c2nnc(CNC(=O)c3cccs3)n2CCCc2cnn(C)c2)CC1 1770681018 BRINOLAXVYGHLV-UHFFFAOYSA-N 486.602 0.931 0 10 JCAE CO[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)CN2CCCC2)C[C@H]1OC 1771340361 HMYDOLHTNYWBCT-YRXWBPOGSA-N 486.639 0.193 0 10 JCAE CS(=O)(=O)[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[C@@H]2CCCCO2)C1 1771350073 IBSWBHDPZNLUAJ-GVDBMIGSSA-N 491.636 0.194 0 10 JCAE CS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(Cc2cccs2)CC1 1771357182 HZXYRQJFENJKTE-OAHLLOKOSA-N 473.646 0.609 0 10 JCAE COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2 1857622265 QVGFPTYGKPLXPK-FQBCGPMESA-N 452.456 0.009 0 10 JCAE 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CC(C)NC(=O)c1nnc(N2CCN([C@H](C)C(=O)NC3CC3)CC2)n1CC1(S(C)(=O)=O)CCC1 1750963941 CWFJVEMFLSMFJN-MRXNPFEDSA-N 495.650 0.173 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H]2c2ccsc2)n1C[C@@]1(O)CCS(=O)(=O)C1 1761490590 BOZOZZAAGURHTM-JOQOYGCGSA-N 489.645 0.841 0 10 JCAE Cc1csc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC(N(C)S(C)(=O)=O)CC2)n1 1762236729 BXNLBWSXJXGDER-CQSZACIVSA-N 453.594 0.903 0 10 JCAE CCc1nnc(N2CCN(C(=O)Cn3cnnn3)CC2)n1CCNC(=O)c1ccc(C)c(F)c1 1763081755 AQGXYAWDGDSQQB-UHFFFAOYSA-N 470.513 0.053 0 10 JCAE CCC(O)(CC)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@H](CN(C)S(C)(=O)=O)C1 1764300458 GMUKRHAMUMIODL-CVEARBPZSA-N 456.613 0.888 0 10 JCAE CCc1nc(CN2CCN(c3nnc(C(=O)NC(C)C)n3C[C@@]3(O)CCN(C)C3)CC2)cs1 1764658774 CBOQRTXUSJYTJD-JOCHJYFZSA-N 476.651 0.824 0 10 JCAE CCc1nnc(N(C)[C@@H](C)[C@H](C)S(C)(=O)=O)n1CCS(=O)(=O)N1CCSCC1 1764693976 DAKDSVZVRSWEQQ-KBPBESRZSA-N 453.656 0.477 0 10 JCAE CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCc2cnn(C)c2)C[C@@H]1C 1765529463 DMIXJSKFOBRCMG-PKOBYXMFSA-N 480.639 0.508 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@]3(OCC)CCOC3)n2Cc2c(C)nn(C)c2C)C1 1765667200 DCSURBLZITVCHD-UWJYYQICSA-N 481.623 0.847 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(COc3ccc(F)cc3)n2Cc2ncn(C)n2)C1 1765679472 APHLFWHOVMGIGT-INIZCTEOSA-N 464.527 0.691 0 10 JCAE CCCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1 1766253051 GDNXYSGKADCMJM-FHWLQOOXSA-N 488.637 0.382 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2ccccc2OC)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1766725711 GUUCQCOOULCHPJ-HNNXBMFYSA-N 471.605 0.906 0 10 JCAE CCNC(=O)C1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@@H](C(=O)OC)C2)CCC1 1767193281 BLTJGHUGNLDXFX-HZPDHXFCSA-N 467.592 0.876 0 10 JCAE CN(CCc1cnccn1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCCN1CCCO 1767286787 BFPKZDKCBDPVDI-MJGOQNOKSA-N 463.608 0.496 0 10 JCAE CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccsc1 1768251157 DVWKRKDYNPDAOK-OAHLLOKOSA-N 477.634 0.744 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CCOC3)n2CCNS(=O)(=O)c2ccccc2)CC1 1769913863 DEBFMRYJLBIWNR-SFHVURJKSA-N 464.592 0.529 0 10 JCAE CO[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)N2CCC[C@H](C)C2)C[C@H]1OC 1770293339 GJMUMWHJUQUTAF-KFGODFMUSA-N 458.629 0.859 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@@H]3CCO[C@H]3C(C)(C)C)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1770681016 BQPGYJVXELHTOY-CDMIOBSGSA-N 499.634 0.041 0 10 JCAE COC[C@H]1CN(c2nnc(CN3CCCC3=O)n2CCNS(=O)(=O)c2ccccc2)CCO1 1770961391 BKPZCWWYKIUALT-QGZVFWFLSA-N 478.575 0.231 0 10 JCAE CO[C@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@H]2CCCN2CCCO)C[C@H]1OC 1771335721 DLVVYIXZFGEMBH-OKZBNKHCSA-N 459.551 0.622 0 10 JCAE O=C(Cn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@@H](CN2CCOCC2)C1)NCC(F)(F)F 1771555914 AUKWRPMLBHTHQV-UONOGXRCSA-N 459.473 0.066 0 10 JCAE COc1cc(C)c(C)cc1S(=O)(=O)N1CC[C@H](NS(=O)(=O)c2nnc(NC(C)=O)s2)C1 1858319875 NCLYLVYYVVHXPX-ZDUSSCGKSA-N 489.601 0.863 0 10 JCAE CN(C)CCN(C(=O)c1nn(-c2ccc(Br)cc2)c(=O)cc1O)[C@H]1CCS(=O)(=O)C1 1859493954 MKJCEOOMBZMKEZ-HNNXBMFYSA-N 499.387 0.892 0 10 JCAE COc1ccc(S(=O)(=O)Nc2nc(CC(=O)NCCS(=O)(=O)N(C)C)cs2)cc1 1860375827 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NS(=O)(=O)c1ccc(CCNC(=O)C[C@@H]2NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1 1874006914 NMWHLNKFZODGOI-SFHVURJKSA-N 462.503 0.685 0 10 JCAE CC(C)(C)OC(=O)N[C@]1(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)CCS(=O)(=O)C1 2060242873 LULQASISSSJVQS-PJSUUKDQSA-N 477.580 0.412 0 10 JCAE CC(C)(C)OC(=O)N[C@]1(C(=O)N2CCN(S(N)(=O)=O)CC2)CCN(Cc2ccccc2)C1 2060801359 YOMORKQDJLPJHA-OAQYLSRUSA-N 467.592 0.504 0 10 JCAE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 2062445157 XICZYIKOTNTFMD-YCPHGPKFSA-N 458.556 0.748 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)NCC1(CO)CCN(C(=O)OC(C)(C)C)CC1 2067994046 DIEJGCVODKTTMZ-CQSZACIVSA-N 458.556 0.881 0 10 JCAE CC(C)(C)OC(=O)NC1(C(N)=O)CN(C(=O)[C@]2(NC(=O)OC(C)(C)C)C[C@@H](O)C2(C)C)C1 2073257674 UPYKFCLDFFMJFH-XUSGNXJCSA-N 456.540 0.632 0 10 JCAE Cn1nnc(Br)c1S(=O)(=O)N[C@H]1CCO[C@H](CNC(=O)OC(C)(C)C)C1 2118086782 JYFUGLLWOQNHEL-UWVGGRQHSA-N 454.347 0.928 0 10 JCAE Cn1cc(Br)c(CNC(=O)[C@]2(NC(=O)OC(C)(C)C)CCS(=O)(=O)C2)n1 2124403308 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FQTUYLJRBMAVLT-UHFFFAOYSA-N 472.575 0.910 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC[C@@]1(O)C[C@H]2CC[C@H]1C2 1314524788 GLORSMBFDVRRRC-PFRQMTDMSA-N 474.649 0.992 0 10 JCAE COc1cc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCNC(=O)C2)cc(OC)c1OC 1315315471 GUKNHQBWJQMXMM-AWEZNQCLSA-N 465.532 0.191 0 10 JCAE COc1ccc(-c2nnc(N(C)CCNS(C)(=O)=O)n2C[C@@]2(O)CCN(C)C2)cc1OC 1315389122 HKFGMUZXWKZJIL-HXUWFJFHSA-N 468.580 0.014 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2cccc(C)c2)CC1 1316132278 CUNOHPPGFGIVMK-OAQYLSRUSA-N 492.646 0.931 0 10 JCAE CSC1(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)CCOCC1 1316406388 FDKXBHNLBKKTJZ-LSDHHAIUSA-N 478.662 0.716 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2nnc(C)s2)CC1 1359373664 DROHOSKDUGTIKR-GFCCVEGCSA-N 456.598 0.350 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCc3ccn(C)n3)C[C@H]2C)CC1 1359397967 NNBDTXHZVHNMTK-YLJYHZDGSA-N 471.610 0.381 0 10 JCAE CC(C)[C@@H]1CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCN(C)C1 1359734873 CNOXRVQIDKIQSJ-ZWOKBUDYSA-N 456.613 0.302 0 10 JCAE CCN(CC)CCN(C(=O)c1cc(=O)n(-c2nc(C)cc(C)n2)[nH]1)[C@H]1CCS(=O)(=O)C1 1446306844 DEZJLGRWGNVHTD-INIZCTEOSA-N 450.565 0.544 0 10 JCAE O=C1CCC[C@H]1[C@@H]1COCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 1473398263 HWGCLHIBJUGLBM-WMZOPIPTSA-N 453.536 0.729 0 10 JCAE C[C@H]1CN(CCCn2c([C@@H]3CCC(=O)N3)nnc2N(C)C2CCN(S(C)(=O)=O)CC2)CCCO1 1494528751 ATXVYMYVRFECQS-HKUYNNGSSA-N 497.666 0.590 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC2(O)CCC2)CC1 1496314121 FJTVZHWDVQOATB-ROUUACIJSA-N 482.651 0.522 0 10 JCAE CN(CCN1CCOCC1)c1nnc([C@@H]2CCCCO2)n1CC1(O)CCS(=O)(=O)CC1 1503618060 DEXFVABRZLBSHR-KRWDZBQOSA-N 457.597 0.228 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(-c2ccccc2F)n1CC1(C(N)=O)CCOCC1 1503621262 DBEOFLQPLLPCPZ-UHFFFAOYSA-N 454.528 0.352 0 10 JCAE COc1cc(CCn2c([C@H]3CCC(=O)N3)nnc2N2CCN(CC(=O)N(C)C)CC2)ccc1C 1504083428 AACGVIGAPVEIKZ-LJQANCHMSA-N 469.590 0.999 0 10 JCAE COc1ccccc1OCc1nnc(N2CCN3C(=O)N(C)C[C@@H]3C2)n1CCS(=O)(=O)N(C)C 1504437678 IAGMGKQTMGFCEW-MRXNPFEDSA-N 493.590 0.313 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCOc2ccccc2C)CCO1 1504726670 HVRWWKKEODJTDX-ICSRJNTNSA-N 495.602 0.850 0 10 JCAE COCC[C@](C)(O)Cn1c(CN2CCCC2=O)nnc1N1C[C@H](C)O[C@@]2(CCO[C@@H]2C)C1 1504757058 BIALBZRYHLYTAH-YVCBRDFCSA-N 451.568 0.961 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(CC(C)(C)C)n3CCNS(C)(=O)=O)C[C@@H]2C)CC1 1508266248 AOTYOEMBQSEBFY-FUHWJXTLSA-N 469.656 0.405 0 10 JCAE C[C@@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(-c2cnccn2)n1CCCN1CCC(O)CC1 1508440582 FJVDZWSTIOECKE-HOTGVXAUSA-N 451.597 0.840 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](S(C)(=O)=O)C2)n1CCCN(C)CC(F)(F)F 1510195508 AEYGVIAFZPSURN-QWHCGFSZSA-N 490.574 0.396 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)OC[C@@H]3C2)n1CCC(=O)NCc1ccccc1 1510216580 CRPFBFMGDKRXSK-RDJZCZTQSA-N 491.574 0.236 0 10 JCAE CCC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@@H](C(=O)NC)C2)CCC1 1513616080 GCWJDTKDFLQDCK-JKSUJKDBSA-N 470.596 0.143 0 10 JCAE CCC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2([S@@](C)=O)CC2)CCO1 1514380824 GWHPJTHVPMSGJR-VJEWJGBVSA-N 475.637 0.527 0 10 JCAE CCN(C)C(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)O[C@@]2(CCCOC2)C1 1515272691 FYTAQYDOVNRYGO-DOXZYTNZSA-N 458.585 0.141 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)CC(=O)NC(C)C)CC1 1515965893 GNZVLLSLZIFSJF-OALUTQOASA-N 483.683 0.415 0 10 JCAE CN1CCCC(C)(C)[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](C)(C(N)=O)C1 1517417048 ADVONUUOYDZVTA-PNLZDCPESA-N 497.666 0.433 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)c2ncc(C)s2)CCO1 1517533621 GYNOKDXKFHBDCF-UBHSHLNASA-N 471.609 0.408 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccc[nH]2)nnc1N1CCC(C(=O)NCC(F)(F)F)CC1 1517621836 HRPMOJCWQGZEQS-UHFFFAOYSA-N 463.486 0.717 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)C2)n1CC[C@@H]1CCN(C(=O)OC(C)(C)C)C1 1541941184 GHVRZIXKASBBLU-HOTGVXAUSA-N 499.638 0.814 0 10 JCAE Cc1nn(C)c(C)c1-c1cc(C(=O)N(C)C2CCN(CC(=O)N3CCN(C)CC3)CC2)n[nH]1 1542905732 CLQJOODXVNYMEV-UHFFFAOYSA-N 456.595 0.737 0 10 JCAE Cc1nn(C)c(C)c1CN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H](C)N2CCOCC2)CC1 1542997220 AFHAOVYVQPFSNR-SFHVURJKSA-N 487.653 0.810 0 10 JCAE C[C@@H]1CCCN1CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC1CCOCC1 1544249568 HKDFYXYNEPXSFD-MJGOQNOKSA-N 470.640 0.958 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@@H]2CCC(=O)N2)n1Cc1cccc(OCCN(C)C)c1 1546581525 CVUZNRGAPPRRSA-OALUTQOASA-N 455.563 0.933 0 10 JCAE CCC[C@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCn2cc(C)cn2)CCO1 1546956082 GUXFVEJFRIJHPT-ZWKOTPCHSA-N 467.596 0.821 0 10 JCAE CCN(CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](N2CCCC2=O)C1)S(C)(=O)=O 1547573692 CEXADBHKGLFPRA-DLBZAZTESA-N 481.623 0.492 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2ncnn2C(C)(C)C)CC1 1547763309 DDLFQAJXJZOSEU-UHFFFAOYSA-N 472.598 0.167 0 10 JCAE CN1CC[C@@](O)(Cn2c(C(=O)NCc3ccc(Cl)cc3)nnc2N(C)CCN2CCOCC2)C1 1554355981 DBTSUJHZJQMJHB-QHCPKHFHSA-N 492.024 0.697 0 10 JCAE COc1ccc(CCc2nnc(N(C)CC(=O)N3CCOCC3)n2Cc2ncn(C)n2)cc1 1554886984 CYCALJMQUHFHRN-UHFFFAOYSA-N 454.535 0.544 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](C2CC2)N(C)C)C[C@H]1C 1555588744 BMNGLIAWZYPVPR-BHIYHBOVSA-N 454.641 0.677 0 10 JCAE CS(=O)(=O)C1(Cn2c(C(=O)N3CCCC3)nnc2N2CCC[C@H](CC(N)=O)C2)CCCC1 1555791884 HOHQHYZMPXLZIH-MRXNPFEDSA-N 466.608 0.963 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC(C(N)=O)CC3)n2CCOc2cccc(F)c2)C1 1555812532 FZYZLRUABVLZOF-SFHVURJKSA-N 496.565 0.531 0 10 JCAE COC(=O)[C@@H]1CN(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)CCO1 1559527401 CRIAFDVDWPFAAU-KRWDZBQOSA-N 455.533 0.682 0 10 JCAE C[C@@H]1C[C@@H]1N1C[C@@H](NS(=O)(=O)C[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)CC1=O 1561310078 HIRJEXFYISTXRU-BVBHFADKSA-N 451.545 0.953 0 10 JCAE CCN1CCN(C(=O)Cc2ccc(NC(=O)N3CCCN(S(C)(=O)=O)CC3)cc2)CC1 1562451483 CAKDMSJSMXBUKW-UHFFFAOYSA-N 451.593 0.892 0 10 JCAE Cn1cc(S(=O)(=O)N2CCC(NC(=O)Cc3cccc(NS(C)(=O)=O)c3)CC2)cn1 1586674583 CNOKBOBVMSARMM-UHFFFAOYSA-N 455.562 0.304 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)c1 1597049410 AUBVZHQSKHFNTI-IBGZPJMESA-N 450.561 0.323 0 10 JCAE CC(C)C(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(N2CCCNC2=O)CC1 1598142106 ALHUILPBESJMFD-INIZCTEOSA-N 481.623 0.337 0 10 JCAE CC[C@@H]1CCCCN1CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1614139566 HLROCDFNOMOQBT-ZCNNSNEGSA-N 482.651 0.786 0 10 JCAE CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNC(=O)Cc2cccc(F)c2)C[C@@H]1C 1615847624 DSYLDMQJNWGIJM-IRXDYDNUSA-N 495.625 0.917 0 10 JCAE CCN1CCN(CCCn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@H](CNC(C)=O)C2)CC1 1615892786 GDNMABPBKYDVGB-WOJBJXKFSA-N 460.627 0.609 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(Cc3ccccc3F)n2CC(=O)NCC(F)F)CC1 1615940653 FNLURCIHFQUCIK-UHFFFAOYSA-N 467.496 0.647 0 10 JCAE CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)c2ccccn2)CC1 1617317786 HZQHANGSIODCPA-UHFFFAOYSA-N 458.548 0.471 0 10 JCAE CN(C)C(=O)[C@H]1CCCN1CCCn1c(C(=O)N2CCCC2)nnc1N1CCC[C@@H](C(N)=O)C1 1617572153 BWCAWZJJMKHPKK-QZTJIDSGSA-N 474.610 0.159 0 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CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H]1CN[C@@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C12CC2 2351530840 BYQNNAQGTMDGTG-HFUXXMRGSA-N 471.551 0.914 0 10 JCAE CC(C)(C)OC(=O)N1CCn2cnc(C(=O)NC[C@H]3[C@H](O)[C@H](O)CN3C(=O)OC(C)(C)C)c2C1 2359578262 VPJQNUDSAIVFHL-LXZKKBNFSA-N 481.550 0.705 0 10 JCAE COc1ccccc1CNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C 9961408 KMVVKVOJIDMWOR-UHFFFAOYSA-N 460.512 0.183 0 10 JCAE CCOc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1 32537556 MIKHSLSNKKBFMT-ZDUSSCGKSA-N 452.576 0.481 0 10 JCAE c1nc(N2CCOCCOCCN(c3ncnc4[nH]cnc34)CCOCCOCC2)c2nc[nH]c2n1 33894214 ZEALNJMXZDNVRJ-UHFFFAOYSA-N 498.548 0.412 0 10 JCAE O=C(NC[C@@H]1CCS(=O)(=O)C1)Nc1ccc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)cc1 40166793 PFEABRALKIOKNV-OKILXGFUSA-N 458.562 0.799 0 10 JCAE O=C(NCCN1CCN(C(=O)c2cccs2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 44452122 SZCPJCRLTOBGJE-UHFFFAOYSA-N 492.623 0.957 0 10 JCAE O=C(COC(=O)C=CC(=O)OCC(=O)NC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1 97993993 LHTIGQFQCUPCGO-UHFFFAOYSA-N 466.446 0.400 0 10 JCAE COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O 257511799 PHHIEOZUONPPQY-GPBXUKDXSA-N 492.521 0.742 0 10 JCAE biogenic O=C(NCCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 642717364 ATFSLTGMEGQRGY-QGZVFWFLSA-N 465.553 0.449 0 10 JCAE O=C1NCCN1c1ccc(C(=O)N(CCCN2CCOCC2)[C@@H]2CCS(=O)(=O)C2)cc1 1136665181 FOKDVGMYZNWTCI-LJQANCHMSA-N 450.561 0.568 0 10 JCAE Cc1ccc(NC(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)cc1NC(=O)CCN(C)C 1153650579 IERQAWLORWCYBM-RDJZCZTQSA-N 450.561 0.859 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)N2CC(OC(=O)NC(C)C)C2)cc1 1161436182 ARTWEYMCAWVSFX-UHFFFAOYSA-N 454.549 0.792 0 10 JCAE COc1ccccc1[C@H](CO)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 1168391662 BELQEMFPMUHQDT-SFHVURJKSA-N 451.520 0.990 0 10 JCAE Cc1cc(N2CC[C@H](NS(=O)(=O)c3ccccc3S(=O)(=O)NC3CC3)C2=O)n(C)n1 1187633253 DGAGRJJIWRWDNK-AWEZNQCLSA-N 453.546 0.253 0 10 JCAE CN1CCC[C@]2(CCN(CC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)C1 1194640739 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CC[C@H](C)c1nnc(N2CC[C@H](N3CCN(CC)CC3)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1545437690 DJVLQFZQEMXURU-BBTUJRGHSA-N 454.641 0.557 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCCN2S(C)(=O)=O)C[C@H](C)O1 1546750347 GWBIBJRVVHTBGG-YLFCFFPRSA-N 475.637 0.608 0 10 JCAE CCCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCCN(S(C)(=O)=O)CC1 1547259129 BZFDMWRKXAUYKP-UHFFFAOYSA-N 452.585 0.138 0 10 JCAE CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@H]1CCCN(C(C)=O)C1)[C@@H]1CCS(=O)(=O)C1 1547363943 DPZCFOGXKCVKDP-BBWFWOEESA-N 452.581 0.501 0 10 JCAE COc1ccc(S(=O)(=O)N2CC(NC(=O)CNC(=O)NCc3ccc(F)cc3)C2)cc1 1547439433 HFOISBMSQWEGKD-UHFFFAOYSA-N 450.492 0.823 0 10 JCAE CCn1cc(Cn2c(C(=O)Nc3ccccn3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)cn1 1547617665 CGBRGWLZAOOCPD-INIZCTEOSA-N 487.590 0.956 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(-c3cnccn3)n2C[C@H]2CCOC[C@H]2OC)C1 1547780328 HQEPUXOFHQRSIZ-BFYDXBDKSA-N 451.553 0.305 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(-c3cnn(C)c3)nnc2N(C)[C@H]2CCS(=O)(=O)C2)c1 1554499757 HQRLZFSWOPTHGH-INIZCTEOSA-N 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CN(C)S(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(CC(=O)N2CCCCCC2)CC1 1517022749 HQEWLTKZOXASPF-LJQANCHMSA-N 497.666 0.198 0 10 JCAE CN(C[C@@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCCCO2)C1)S(C)(=O)=O 1517224657 DWMDFELHGOCJMT-YESZJQIVSA-N 454.597 0.906 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc(CC3CC3)n2CCNS(=O)(=O)Cc2ccon2)C1 1541036657 DZZOVTUDYLXSMO-INIZCTEOSA-N 451.553 0.443 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncccc3F)CC2)n1CCN1CCCC1 1541942424 DHPYOMIPFFKFOE-MRXNPFEDSA-N 466.587 0.845 0 10 JCAE Cc1c(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(CCOC(C)C)CC2)cnn1C 1542110180 DAEKSZGLADLGAX-GOSISDBHSA-N 465.624 0.817 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2occc2C)C1 1547783896 DYEVSLTYEQSNPA-CABCVRRESA-N 457.578 0.648 0 10 JCAE CCOC(=O)N(C)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N(C)C)CC1 1547790283 BTBOPUFEAILATP-AWEZNQCLSA-N 456.569 0.326 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(-c2cnccn2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1548326390 FPXYFBNJTSGIFJ-OAHLLOKOSA-N 471.609 0.420 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C2CC2)N(C)C)CC1 1554456921 HBIBHHBKFQXUNV-RBUKOAKNSA-N 497.666 0.304 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2ccc(Cl)cc2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1554506609 CRYVRGFJGQMIAD-OAHLLOKOSA-N 461.997 0.695 0 10 JCAE COC(=O)N1CCN(c2nnc(-c3cccc(OC)c3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1554555696 DHGJCGAHBSWTQZ-FQEVSTJZSA-N 465.532 0.392 0 10 JCAE COCCN(C)CCn1c(Cn2nc(C)cc2C)nnc1N1CCC[C@@H](N2CCCS2(=O)=O)C1 1555528581 FIYVYVIRVVFEFW-HXUWFJFHSA-N 494.666 0.722 0 10 JCAE CS(=O)(=O)[C@H]1CCN(c2nnc(CN3CCCC3=O)n2CCCS(=O)(=O)c2ccccc2)C1 1555800474 BIZZSGCUZHJOHZ-SFHVURJKSA-N 495.627 0.888 0 10 JCAE O=C1CCN(c2nnc(Cc3ccc(F)cc3)n2CC2(O)CCS(=O)(=O)CC2)CCN1 1556029524 AYLGFWBZFRBCFZ-UHFFFAOYSA-N 451.524 0.274 0 10 JCAE CNS(=O)(=O)N1CCC(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 1587284801 FGOVBSKGCXBSKW-UHFFFAOYSA-N 457.984 0.599 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(F)CCC2)[C@@H](C)C1 1596213713 LRLWIMUTKDOLCY-RDJZCZTQSA-N 472.587 0.950 0 10 JCAE CC(=O)N1CCN(CCn2c(N3CCC(CC(N)=O)CC3)nnc2[C@]2(OC(C)C)CCOC2)CC1 1596297468 RAAXDDBILKIIMW-DEOSSOPVSA-N 491.637 0.575 0 10 JCAE CCc1nnc(N2CCC[C@H](S(=O)(=O)N(C)CCOC)C2)n1C[C@@H](C)N1CCOCC1 1614004089 FVASZZICZQAMAG-MSOLQXFVSA-N 458.629 0.438 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCN(CC)CC)CCO1 1614243324 ICKGUSJTPJECSV-QZTJIDSGSA-N 458.629 0.958 0 10 JCAE O=C1NC[C@H](O)CN(Cc2ccc3c(c2)OCO3)CC2(COc3ccccc31)C[C@@H](O)[C@H](O)C2 1614476555 HXFJLUJNUDSZDP-DFQSSKMNSA-N 470.522 0.903 0 10 JCAE CC(C)=CCN1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@@H]2C1 1615707358 XPXHFDYSIDLKEB-GOTSBHOMSA-N 493.612 0.895 0 10 JCAE COc1ccc(C(=O)NC[C@@H]2O[C@H](CC(=O)N3CCN(c4ccccc4OC)CC3)[C@H](O)[C@H]2O)cc1 1616172578 BMFGLJHTRANQIF-NJRQHTIISA-N 499.564 0.662 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@H]2CCCN2CCCO)C1 1618563106 IDBPXBXOWYBDEK-HXOBKFHXSA-N 470.578 0.735 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3cc(OC)cc(OC)c3)n2C[C@@]2(OC)CCOC2)CCO1 1618684490 HSINDWBQLMVCFP-AVRDEDQJSA-N 461.519 0.719 0 10 JCAE COC(C)(C)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1618912101 ALNKSMVUCKYPHS-CVEARBPZSA-N 470.596 0.285 0 10 JCAE CN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1 1622568434 CWQQKLHHAYOLDL-SFHVURJKSA-N 458.540 0.795 0 10 JCAE CC(=O)Nc1ccc(N2C[C@H](C(=O)Nc3cnn(CC(=O)NCCN(C)C)c3)CC2=O)cc1 1628211643 BLVUGSPXCOMJMU-MRXNPFEDSA-N 455.519 0.511 0 10 JCAE NC(=O)CN1CCC[C@H](NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C1 1628385854 GPBFTJKPRQCEMB-ZDUSSCGKSA-N 454.457 0.425 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@]3(O)CCN(C)C3)CC2)cc1 1633496323 BCZYAARJXNFBJL-NRFANRHFSA-N 453.561 0.447 0 10 JCAE CS(=O)(=O)CC[C@@H](NS(=O)(=O)/C=C\c1ccccc1)C(=O)N1CC(=O)N(C2CC2)C1 1635688559 GVJCJUQYEKZIJJ-QJWNTBNXSA-N 455.558 0.171 0 10 JCAE COC(=O)[C@H]1CCN1C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1cccc(C(F)(F)F)c1 1639391065 CGYNMAHOYLREOI-QWHCGFSZSA-N 451.423 0.392 0 10 JCAE COCCN(CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1)[C@@H]1CCS(=O)(=O)C1 1642598814 FPIIKJPEMMBLJW-GOSISDBHSA-N 455.602 0.950 0 10 JCAE Cn1c(=O)c(C(=O)CN2CCCC[C@@H]2CN2CCCC2=O)c(N)n(Cc2ccccc2)c1=O 1648012696 GLACHUXCKDUIEG-GOSISDBHSA-N 453.543 0.837 0 10 JCAE O=C(CN1CC[C@H](O)[C@H]2CCCC[C@@H]21)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1655400895 DASPIKUSJVBBTO-ACRUOGEOSA-N 451.589 0.949 0 10 JCAE COCc1cccc(S(=O)(=O)NC2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)c1 1662570787 ABFVZGUJWZTJCH-UHFFFAOYSA-N 454.526 0.956 0 10 JCAE CC(C)(C)OC(=O)NCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCOCC1 1691268681 ABFMZZPBXWNFHW-OAHLLOKOSA-N 474.584 0.362 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(N3CCNC3=O)CC2)n1CCN1CCC[C@H]1C 1692778681 CTPLZNRFEJBASM-HZPDHXFCSA-N 468.628 0.367 0 10 JCAE Cc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N[C@H]3CCCC[C@@H]32)c(=O)n1C 1693088972 DZKWFQJBZYOTKJ-XIRDDKMYSA-N 477.591 0.191 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc(C(=O)N2CCCC2)n1Cc1cccc(OCC(=O)N(C)C)c1 1693546563 HDJXYZQIJMTDDW-KRWDZBQOSA-N 483.573 0.696 0 10 JCAE CC[C@@H](C)NC(=O)CCn1c(-c2ccccc2C)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1694208439 GKDYVDPKFLZWSZ-GOSISDBHSA-N 480.577 0.894 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCn1c(C)nc2ccccc21 1694780529 DSAZFFXXYMZFAK-RHSMWYFYSA-N 474.591 0.961 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](CNC(C)=O)C1 1695914837 CPKYWKAYHAUOET-DLBZAZTESA-N 468.624 0.695 0 10 JCAE CCO[C@]1(c2nnc(N(C)[C@H](C)CS(C)(=O)=O)n2CC2(C(N)=O)CCOCC2)CCOC1 1696026832 BKKYAZSMPPMMQI-FOIQADDNSA-N 473.596 0.082 0 10 JCAE CCO[C@]1(c2nnc(N3CCO[C@@H](CNC(C)=O)C3)n2CCc2nccnc2C)CCOC1 1696084004 CQQPKEFYZOBNDI-PGRDOPGGSA-N 459.551 0.613 0 10 JCAE CN(C)c1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(CO)CC2)cn1 1696608968 BAJVYQBMNIOVNE-SFHVURJKSA-N 479.607 0.329 0 10 JCAE CN(C)c1cccnc1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSCC1 1696609208 CJIBWSBLAMAJAS-KRWDZBQOSA-N 467.621 0.674 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc(Cc2ccccn2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1696840250 COOBFIRATAHVDZ-OAHLLOKOSA-N 456.594 0.026 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCc2ccc(Cl)cc2)CCO1 1696960240 FPARBVCMKNCKGW-BBRMVZONSA-N 470.983 0.736 0 10 JCAE COC[C@H]1CN(c2nnc(C(=O)NC(C)C)n2CC(=O)N2CCN(c3ccccc3)CC2)CCO1 1697882354 GYIYVLNIHHWHJO-HXUWFJFHSA-N 485.589 0.617 0 10 JCAE C[C@H]1CN(c2nnc(-c3cccnc3)n2CCCN2CCC(O)CC2)CCN1S(C)(=O)=O 1698454546 HNPSEBHVKHYLET-KRWDZBQOSA-N 463.608 0.657 0 10 JCAE CN1CCNC(=O)C[C@H]2CN(Cc3ccncc3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O 1704321998 AZCGHEMRUMTIKP-GHTZIAJQSA-N 476.541 0.148 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCn3ccnc3C2)[C@H](C)C1 1705985081 NYMBOQKJCHNTIL-HLLBOEOZSA-N 464.596 0.404 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCc3ccccc32)n1C[C@]1(O)CCS(=O)(=O)C1 1706874996 FBWIKSDFKOPOBO-SCLBCKFNSA-N 455.562 0.132 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(F)(F)F)[C@@H](C)C2)n1Cc1ncn(C)n1 1706888385 CJXKVPZRXROYGG-RYUDHWBXSA-N 465.506 0.138 0 10 JCAE Cc1ccc([C@]2(O)CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CC(=O)N3CCOCC3)C2)cc1 1707339082 BUVBQLWUMBJLEV-VGSWGCGISA-N 492.602 0.153 0 10 JCAE Cc1nc(C[C@@H]2CCCN(c3nnc([C@H]4CCOC4)n3CCS(=O)(=O)N(C)C)C2)no1 1707765009 FMYPIJAAPYYNNA-HOTGVXAUSA-N 453.569 0.824 0 10 JCAE CCOC(=O)N[C@@H]1CCCN(c2nnc(Cc3cn4ccccc4n3)n2CCS(=O)(=O)NC)C1 1710381974 FDCMXIQTHJTLIG-MRXNPFEDSA-N 490.590 0.781 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC2(O)CCOCC2)CC1 1711370523 DKNQDADCILBYPA-HNNXBMFYSA-N 472.612 0.172 0 10 JCAE COC[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(O)CCOCC2)C1 1712269703 GMAZWSVVYQEANB-IAGOWNOFSA-N 473.596 0.015 0 10 JCAE COCC[C@@](C)(O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccoc1 1712326065 AJZDRRCVFDPMHC-VQIMIIECSA-N 457.553 0.628 0 10 JCAE CS(=O)(=O)N1CCCN(c2nnc(COc3ccccc3F)n2CC(=O)N2CCOCC2)CC1 1712704487 GEZFQNWLVBLNNT-UHFFFAOYSA-N 496.565 0.327 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c(N3CCN(C(=O)Cn4cnnn4)CC3)nnc2C(C)(C)C)C1 1722767077 FAFGWSZPRDRKTJ-KRWDZBQOSA-N 458.571 0.169 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CC[C@@H]3CCOC3)C[C@@H]2C)CC1 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0.551 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2sccc2S(=O)(=O)N2CCC(O)CC2)C1 1152823786 FXFBVNVKPIVPEX-CYBMUJFWSA-N 451.592 0.047 0 10 JCAE CC(=O)N1CCN(CCn2c(Cc3c(F)cccc3F)nnc2N2CC(=O)N(C)[C@H](C)C2)CC1 1286888968 ATYZQHLFZRIUKR-MRXNPFEDSA-N 475.544 0.978 0 10 JCAE C[C@@H](c1nccs1)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC(=O)N(C)C)CC1 1288505406 ARPLDUPKDKDPOQ-HOTGVXAUSA-N 481.648 0.998 0 10 JCAE CC(C)[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCCS(=O)(=O)C2)CCO1 1288868404 AWVPLFYUFIORGP-ARFHVFGLSA-N 463.626 0.574 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC[C@H]2CCCCO2)CC1 1298014594 CCGACNIRRKZWKG-ZWKOTPCHSA-N 468.624 0.350 0 10 JCAE CN(C)[C@]1(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)CCSC1 1298043042 DJTJLGSMGVVBDZ-CLCXKQKWSA-N 456.638 0.680 0 10 JCAE COC1(CCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(C(N)=O)CC2)CCC1 1299790967 HEMHALWMWPRXTJ-MRXNPFEDSA-N 470.596 0.272 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cnn(C)c2C)C1 1301855676 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1311611922 FBPXZDSNKILKII-WMZOPIPTSA-N 453.561 0.985 0 10 JCAE CCn1nc(-c2nnc(N(C)CCNS(C)(=O)=O)n2CC2(O)CCCC2)c2ccccc2c1=O 1313959935 CRBUASKXKHJPDZ-UHFFFAOYSA-N 489.602 0.965 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(-c3cnn(C)c3)n2CC2([S@@](C)=O)CCC2)CC1 1314544963 DGTFYVIFCLHBLY-SSEXGKCCSA-N 469.637 0.888 0 10 JCAE COCCN1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CCC(=O)N(C)C)CC1 1316122111 GITQGFPAANHRTO-UHFFFAOYSA-N 493.634 0.442 0 10 JCAE COCCN1CCN(c2nnc(-c3cnccn3)n2CCNS(=O)(=O)c2ccccc2)CC1=O 1316126985 BWTFNXVIBGSAOW-UHFFFAOYSA-N 486.558 0.009 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(C)C)n3CCOCCS(C)(=O)=O)C[C@H]2C)CC1 1359400054 ZOHFUZHCOCHEBM-MJGOQNOKSA-N 470.640 0.452 0 10 JCAE CC(=O)NC1CCC(N(C)c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCCC2)CC1 1359411270 GSYJYTQKSIQVNS-ZLPCBKJTSA-N 455.629 0.868 0 10 JCAE C[C@@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(CN2CCCC2=O)n1CC1(S(C)(=O)=O)CC1 1359484738 CAIJZXKHVXSDOO-KBPBESRZSA-N 461.610 0.236 0 10 JCAE CC(C)(CN1CCCC1)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1 1359597922 IDLLTRHNUIKSPK-KRWDZBQOSA-N 488.680 0.384 0 10 JCAE CC(C)N(C)C(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)O)CC1 1360089665 HTXPEKPMYVDPEE-QGZVFWFLSA-N 486.639 0.465 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)[C@H](C)c2ccc(F)c(F)c2)n1Cc1nnn(C)n1 1360644989 FHCGXPDBLZUGKQ-GHMZBOCLSA-N 455.495 0.936 0 10 JCAE CN(C[C@H](O)CNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1 1463744868 BKJZDHPEWSMANK-OAHLLOKOSA-N 457.549 0.850 0 10 JCAE O=C(C[C@H](n1cccn1)C(F)(F)F)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 1464316077 DIWMCJDQFDEIKA-STQMWFEESA-N 458.484 0.038 0 10 JCAE O=C1COc2ccccc2CN1CCNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 1464482269 CDVPDRFENPLBNZ-UHFFFAOYSA-N 459.524 0.859 0 10 JCAE CC1(C)CN(C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)CCCO1 1465188497 FDUSOIATKJEQMQ-OAHLLOKOSA-N 455.533 0.398 0 10 JCAE NC(=O)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N1CCc2c(nnn2-c2ccccc2)C1 1468316575 HEQMICQVUWSUOG-SFHVURJKSA-N 450.474 0.894 0 10 JCAE COC(=O)C[C@]1(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2Br)CCOC1 1475177881 IBIYHILHWMQTDG-CQSZACIVSA-N 456.336 0.853 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3nnc(C)n3Cc3ccc(N(C)C)nc3)CC2)cn1C 1492693367 CVYIODKKHAVYHW-UHFFFAOYSA-N 459.580 0.649 0 10 JCAE CC[C@@H]1C[C@H](C)CN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCS(=O)(=O)NC(C)C 1499390079 GLBGJJIIDFXORB-RRFJBIMHSA-N 450.631 0.841 0 10 JCAE CCCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCS(=O)(=O)C2(CCCCC2)C1 1501180414 FBFSMHUETIKXDP-UHFFFAOYSA-N 466.608 0.978 0 10 JCAE CCN(C[C@H]1CCCO1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cc(C)nn1C 1502132892 AIQKDOKQROGUHE-MSOLQXFVSA-N 467.596 0.707 0 10 JCAE COc1ccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CC[C@H](S(C)(=O)=O)C2)c(OC)c1 1504273812 BSJHBOXDMNVQQS-WBVHZDCISA-N 484.600 0.869 0 10 JCAE NC(=O)C[C@@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCOc2ncccc2F)C1 1505330537 DABQVLNJZOGUIS-LSDHHAIUSA-N 466.539 0.885 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(-c3ccccc3C)n2CCN2CCCS2(=O)=O)CCO1 1508373421 BDNSBRPGXXYKBK-GOSISDBHSA-N 462.576 0.630 0 10 JCAE CC(C)(C)c1nnc(N2CCN(CC(=O)N3CCCCC3)CC2)n1CC1(O)CCS(=O)(=O)CC1 1508512029 DISSSNXTLKOENT-UHFFFAOYSA-N 496.678 0.650 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCSC1 1510129083 CADBKVZFFBVFON-QLFBSQMISA-N 481.666 0.233 0 10 JCAE CC(C)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNC(=O)c2cc[nH]n2)CC1 1510175740 FVTITFQZORNPTO-CQSZACIVSA-N 452.585 0.914 0 10 JCAE CC[C@]1(C)CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCCN2S(C)(=O)=O)C1 1513543513 BSRIQPVWLUINOO-IIDMSEBBSA-N 462.642 0.939 0 10 JCAE CN(CC1CCCCC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1C 1517216127 FRMIECYTTBQYFE-INIZCTEOSA-N 452.585 0.804 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCC2(CC2)C1 1517435112 AXZPUTBTPGFWAV-HNNXBMFYSA-N 454.597 0.764 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(C(=O)NC(C)C)n2C[C@@H](C)Oc2ccccc2OC)CCO1 1517532391 GOMUSXCFURSCKZ-CRAIPNDOSA-N 460.535 0.844 0 10 JCAE CO[C@@]1(C)CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)C2CC2)CC1 1517889265 BAPRQNMOIMQKEF-UTKZUKDTSA-N 484.623 0.533 0 10 JCAE COc1ccc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(S(C)(=O)=O)CC2)c(OC)c1 1518254054 CTJSEORBNBGBGB-UHFFFAOYSA-N 466.564 0.563 0 10 JCAE COc1ccc(OCCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(CO)CC2)cc1 1518342854 GEVAFEWHTCHIFO-FQEVSTJZSA-N 495.602 0.907 0 10 JCAE CS(=O)(=O)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](C2CCOCC2)C1 1519520831 FILICSATKYPCKX-IRXDYDNUSA-N 460.622 0.868 0 10 JCAE C[C@H]1CN(c2nnc(-c3cnccn3)n2CCS(=O)(=O)C(C)(C)C)CCN1S(C)(=O)=O 1520774122 HMPDOQMQOMKLSE-AWEZNQCLSA-N 471.609 0.419 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc(COc3ccccc3F)n2CC(=O)N2CCOCC2)C1 1541039614 FNTIVQPPJSFJMZ-QGZVFWFLSA-N 460.510 0.960 0 10 JCAE CC(=O)NCCN(Cc1ccsc1)c1nnc(-c2cnn(C)c2)n1C[C@@]1(O)CCN(C)C1 1541102896 FUPGVOLICKVDQB-OAQYLSRUSA-N 458.592 0.949 0 10 JCAE C[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCCn2cc(CO)nn2)C[C@@H](C(F)(F)F)O1 1544588055 ABQHISICMWJIPX-ZFWWWQNUSA-N 472.472 0.844 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(S(C)(=O)=O)CC2)CCN1CC(F)(F)F 1544914032 HMZJPPJDJYSMFQ-ZIAGYGMSSA-N 499.581 0.830 0 10 JCAE C[C@@H]1COCC[C@@H]1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)N1CCOCC1 1545106744 GTBNNQRIQBGWNR-BRWVUGGUSA-N 455.581 0.148 0 10 JCAE C[C@H]1CSCCN1c1nnc([C@@H]2CCC(=O)N2)n1CCS(=O)(=O)N1CCSCC1 1545131032 GNDKPRLOESAZSK-KBPBESRZSA-N 460.651 0.550 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(Cn2nc(C)cc2C)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1548327799 BKRXDVFGKISQLK-MSOLQXFVSA-N 494.622 0.746 0 10 JCAE Cn1cc(-c2nnc(N3CCC(O)(C(F)(F)F)CC3)n2CCNC(=O)c2cc[nH]n2)cn1 1554331167 GYWAMDOSQQRHDA-UHFFFAOYSA-N 453.429 0.725 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@H]2N(C)CCCC2(C)C)CCO1 1554440057 CMFPLGARMWOGCK-IRXDYDNUSA-N 470.578 0.997 0 10 JCAE CO[C@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)C(C)(C)C)C1 1555151922 FBRYRLQTHBTZCI-HOTGVXAUSA-N 472.612 0.389 0 10 JCAE COC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(N(C)C)CCSC2)CCO1 1555380864 IDZHHTWWOBNLDE-RLFYNMQTSA-N 462.642 0.177 0 10 JCAE 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0.907 0 10 JCAE C[C@@H](CN1CCCC1)Cn1c(Nc2cnn(C)c2)nnc1[C@H]1CN(S(C)(=O)=O)CCO1 1288696199 HTXMNQWZZHRSJV-DOTOQJQBSA-N 452.585 0.820 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(Cc3cccs3)CC2)n1CC(=O)NCC1CC1 1288867992 CIMOBJORQAZVFZ-HNNXBMFYSA-N 481.648 0.798 0 10 JCAE C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCOC4)cc3)CC2)C[C@@H](C)O1 1290834467 CJIBRVLDLUBFNW-QKLQHJQFSA-N 453.561 0.966 0 10 JCAE COc1ccc(S(=O)(=O)NCC(=O)N(C)[C@@H]2CCN(CC(F)(F)F)C2=O)cc1OC 1293281915 GFPPKBCNFSZUDV-GFCCVEGCSA-N 453.439 0.604 0 10 JCAE CCCNC(=O)Cn1c(-c2csc(N3CCOCC3)n2)nnc1N(C)C[C@H](C)C(=O)NC 1294897143 HBLSRZGOKCOVTQ-AWEZNQCLSA-N 464.596 0.583 0 10 JCAE CCn1cc(CN(C)c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)cn1 1295901389 HRNSYAHJBNRCCQ-MRXNPFEDSA-N 464.596 0.648 0 10 JCAE CCOc1ccnc(N2CCN(c3nnc(Cc4ccccn4)n3CC(=O)N(C)C)CC2)n1 1296892418 DMADRIGAGWKRFJ-UHFFFAOYSA-N 451.535 0.867 0 10 JCAE CCOC1CC(O)(Cn2c(C(C)C)nnc2N2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)C1 1296951880 HFKCUDQABJDTFO-UHFFFAOYSA-N 481.623 0.884 0 10 JCAE CN(CC(C)(C)CN1CCOCC1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCC1(O)CCOCC1 1298238716 ABOYUTFBIPKXLL-IBGZPJMESA-N 499.678 0.906 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(COc3ccc(OC)cc3)n2C[C@@H]2CCCS(=O)(=O)C2)CCO1 1299153789 BXJJXEIGXRZCHQ-QFBILLFUSA-N 493.586 0.642 0 10 JCAE COC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(C(N)=O)CC2)CCCCC1 1299809613 DWPNFRJKIDEXRQ-QGZVFWFLSA-N 484.623 0.662 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(CC(=O)N(C)C)CC2)n1C[C@@H]1CCS(=O)(=O)C1 1303361657 DFUDQNHTQGLOPE-INIZCTEOSA-N 454.597 0.546 0 10 JCAE Cc1noc(C)c1CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCC(=O)N(C)C 1304883302 AJQKCNZVUZOCJI-QGZVFWFLSA-N 483.595 0.721 0 10 JCAE CCCNC(=O)CCn1c(CNC(=O)c2cccs2)nnc1N1CCN(C(=O)NC)CC1 1313482955 BVLCNUVCPWHILI-UHFFFAOYSA-N 462.580 0.647 0 10 JCAE CCN(c1nnc(COc2ccc(C)cc2)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1313620817 HBHISGXLWMEDPB-MRXNPFEDSA-N 471.605 0.728 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c(C(=O)Nc3ccccn3)nnc2N2CC[C@H](C(N)=O)C2)CC1 1313948299 FONJSKAFJREWKH-ROUUACIJSA-N 469.594 0.511 0 10 JCAE CCOCc1nnc(N(CC)[C@H]2CCS(=O)(=O)C2)n1CCc1ccc(S(N)(=O)=O)cc1 1314313638 FUOVLNLDKWDPRL-INIZCTEOSA-N 471.605 0.718 0 10 JCAE CN(C)C(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(Cc2cccc(F)c2)C(=O)C1 1314639958 FIBKSZCITAZECP-UHFFFAOYSA-N 457.510 0.590 0 10 JCAE CN(C)C(=O)Cn1c(Cc2ccccn2)nnc1N1CCN(C[C@@H](O)COc2ccccc2)CC1 1314642579 GWLFJKHRFIJYNY-OAQYLSRUSA-N 479.585 0.914 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(COC)CCC2)C1 1314969141 GMVNJDUNAJOQMY-DYESRHJHSA-N 498.650 0.780 0 10 JCAE COC[C@@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCc2ccccc2CC1)OC 1315802474 GGHYXGLEVRBPBE-UXHICEINSA-N 479.603 0.878 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4cnccn4)n3CC(=O)NCC(F)F)C[C@H]2C)CC1 1359399299 NMRJWWBMVGUEDX-PBHICJAKSA-N 477.520 0.105 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2c(C)noc2C)C1 1359420605 IAPOYUBDHZTRCF-SJLPKXTDSA-N 481.579 0.369 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)N(C)C)[C@@H](C)C1=O 1360026924 GVWOYWMBMQQPAH-SQNIBIBYSA-N 485.655 0.254 0 10 JCAE CC(C)OCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](C)CN2CCOCC2)CC1 1360605907 HMTOTKVWEMXVIG-NHCUHLMSSA-N 498.694 0.696 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)CC(=O)N2CCOCC2)n1CCc1ccc2c(c1)CCO2 1360650457 ADJUXEVIKTXWJM-MRXNPFEDSA-N 492.602 0.361 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCC3(CCCC3)C2)n1CC1(O)CCS(=O)(=O)CC1 1360698230 HJYTXDMPBGGXQT-INIZCTEOSA-N 489.664 0.989 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@]3(CCO[C@H]3C)C2)n1CCc1nccs1 1360712481 CHKKUNATIHVKNL-DEYYWGMASA-N 456.594 0.972 0 10 JCAE CCNC(=O)C(C)(C)NC(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 1460706282 CQNFNBMEUXWPHP-UHFFFAOYSA-N 452.533 0.800 0 10 JCAE C[C@@H]1CN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[C@H](C)CN1C 1466149930 CKUIWBMMUFEZBV-IAGOWNOFSA-N 454.568 0.990 0 10 JCAE Cc1ccc(Br)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 1474902529 CGISBEGWXADRMI-UONOGXRCSA-N 453.380 0.534 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)CC2CC2)C[C@@H](C2CC2)O1 1494199049 FWJVJJIJPPFRQR-CPUCHLNUSA-N 475.637 0.717 0 10 JCAE CC[C@@H](C)c1nnc(N2CCN(C(=O)Cn3cnnn3)CC2)n1CCNC(=O)c1ccc(C)cc1 1495692867 AEXMJSUVNGHHRV-GOSISDBHSA-N 480.577 0.865 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)N2CCOCC2)C[C@@H](C)O1 1499658099 CTJSSOWXCZDAPF-OWCLPIDISA-N 458.585 0.141 0 10 JCAE CCN(Cc1cnn(C)c1)c1nnc(CNC(=O)c2cccs2)n1CC(=O)N1CCOCC1 1502065378 HZOOMCQTADQXRN-UHFFFAOYSA-N 472.575 0.888 0 10 JCAE CCN(CC1CCC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCS(C)(=O)=O 1502106198 GLZGXOJBVCNBKN-INIZCTEOSA-N 463.626 0.672 0 10 JCAE CN(C)C(=O)CCn1c(Cc2cccnc2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1503367280 CVPQNPXTAMSEHI-UHFFFAOYSA-N 454.579 0.487 0 10 JCAE CN(CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(N)=O)C1)Cc1ccccc1 1503610786 IBPXIKFDXSABBG-OALUTQOASA-N 491.618 0.055 0 10 JCAE CNC(=O)CCN(C)c1nnc(CN2CCCC2=O)n1Cc1ccccc1N1CCOCC1 1503805220 ACNIOSGJWBHWEK-UHFFFAOYSA-N 455.563 0.858 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(CC(=O)NC2CCCC2)CC1 1503834737 DRJQSFRXJGMHOU-KRWDZBQOSA-N 481.623 0.444 0 10 JCAE COCCN(C)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](N2CCCC2=O)C1 1504849633 DKMHWAFMGIKGRZ-QZTJIDSGSA-N 468.624 0.350 0 10 JCAE COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(OCCN2CCCC2)CC1 1504893606 HQWWAIXFWDAXSI-LJQANCHMSA-N 486.639 0.339 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCNC(=O)C2)n1Cc1c(F)cccc1OC(F)F 1510217508 HMDDDAFKPUEERC-JTQLQIEISA-N 462.454 0.613 0 10 JCAE CCN1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccc(C(=O)NCC(N)=O)cc2)C[C@H]1C 1515895951 AOLCMOANXOLDPP-MRXNPFEDSA-N 470.578 0.210 0 10 JCAE CCN1CCN(C[C@@H](C)Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)CC(=O)NC(C)C)CC1 1515965884 GNZVLLSLZIFSJF-MOPGFXCFSA-N 483.683 0.415 0 10 JCAE CCS(=O)(=O)NCCn1c(C(=O)N2CCCC2)nnc1N1CCN(Cc2cnc(C)s2)CC1 1516838059 CJSVYYBPAJMXNX-UHFFFAOYSA-N 496.663 0.541 0 10 JCAE CN(C)S(=O)(=O)CCn1c(C2CCC2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1517022147 HJHQXIOHMZGGDT-UHFFFAOYSA-N 453.613 0.181 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(COc3ccccc3F)n2C[C@H]2CCCN2S(C)(=O)=O)CCO1 1517546119 DUAAFFRHABIJMX-CRAIPNDOSA-N 496.565 0.371 0 10 JCAE CNC(=O)N1CCN(c2nnc(-c3ccc(OC)c(OC)c3)n2C[C@]2(O)CCO[C@H]2C)CC1 1517607045 AULSYKKNPPOJQC-OYHNWAKOSA-N 460.535 0.964 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccccn2)nnc1N1CCN(CC(=O)NC2CCCCC2)CC1 1517624230 CUWXGKOZNZGGSG-UHFFFAOYSA-N 490.634 0.460 0 10 JCAE CSC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCNC(=O)CC2)CCC1 1519982799 FPGLAQSBGAQQLU-CQSZACIVSA-N 458.610 0.223 0 10 JCAE NC(=O)CCC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCN2CCCO)CC1 1521238959 HDHWNGLQRLUAPO-OALUTQOASA-N 482.651 0.509 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCO[C@@H]2CCOC2)CC1 1540928091 OCKPJALDCFPLHK-CRAIPNDOSA-N 472.612 0.531 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCN3CCCC3)C[C@H]2C)CC1 1540970944 XLCYLMDUCDTQFY-TZIWHRDSSA-N 474.654 0.891 0 10 JCAE CC(C)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCn2cncn2)C1 1541378707 GMLXINHRESNKSI-IAGOWNOFSA-N 452.585 0.775 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)CCc2cccs2)n1C[C@]1(O)CCS(=O)(=O)C1 1541914733 CJYACBIYOVSTKT-CXAGYDPISA-N 477.634 0.178 0 10 JCAE Cc1ccc(O[C@H](C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)CC(=O)N2CCOCC2)cc1 1542440459 AXMMGZKWLUOEHN-QZTJIDSGSA-N 494.618 0.959 0 10 JCAE C[C@H]1COCCN1CCn1c(C(=O)Nc2ccccn2)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1545120779 BIVAVROIYSCBPP-IRXDYDNUSA-N 477.591 0.660 0 10 JCAE CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCN2CCC(O)CC2)C[C@H]1C 1547707497 GUKLCYQYAKVLCN-IAGOWNOFSA-N 457.645 0.266 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(=O)COC)CC3)n2CCC2(O)CCOCC2)CCOC1 1547911538 DAKOLGLZSQRRRH-QFIPXVFZSA-N 467.567 0.157 0 10 JCAE CN(C)S(=O)(=O)CCn1c(C2CCC2)nnc1N1CCN([C@@H](C(N)=O)c2ccccc2)CC1 1552887377 HSOSTONDKUBBLH-LJQANCHMSA-N 475.619 0.786 0 10 JCAE Cn1cc(-c2nnc(N3CC[C@@H](S(C)(=O)=O)C3)n2CCS(=O)(=O)c2ccccc2)cn1 1554330597 BKHZNBCYPBMGII-QGZVFWFLSA-N 464.573 0.776 0 10 JCAE CN1CC[C@](O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)Cc2ccc(S(C)(=O)=O)cc2)C1 1554357569 HQZKFHXIULOVBS-DYESRHJHSA-N 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0.960 0 10 JCAE Cc1c(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnn1Cc1ccncc1 1135769600 CGAYCBZYZUPQOB-UHFFFAOYSA-N 456.528 0.981 0 10 JCAE CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)N3CCN(C)CC3)CC2)c1 1136663046 BFPNCVOLMIWAGT-UHFFFAOYSA-N 451.593 0.841 0 10 JCAE CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)c2sccc2S(=O)(=O)N2CCC(CO)CC2)O1 1137891731 DKBRWQHNFXQJKB-LSDHHAIUSA-N 459.590 0.507 0 10 JCAE O=C(CNS(=O)(=O)c1cccnc1)N1CCCN(c2nnc(C(F)(F)F)s2)CC1 1138201025 HYJSEFKQLNFMIR-UHFFFAOYSA-N 450.468 0.969 0 10 JCAE CN(C[C@@H](O)CNC(=O)OC(C)(C)C)C(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21 1158522549 DJPGWWBYSRMUNF-AWEZNQCLSA-N 454.549 0.925 0 10 JCAE Cc1ccc(NC(=O)[C@@H](C)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c(Cl)c1 1191753094 DGJKUTFPZVQZDM-CVEARBPZSA-N 456.996 0.896 0 10 JCAE O=C(OCc1ccccc1)[C@@H](CO)NS(=O)(=O)c1ccccc1S(=O)(=O)NC1CC1 1211375438 HUUKTWSIWKVKPP-MRXNPFEDSA-N 454.526 0.510 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc(Cc3csc(C)n3)n2CCNS(C)(=O)=O)CC1 1286843315 NWQZAORQYYAYAU-UHFFFAOYSA-N 455.610 0.630 0 10 JCAE 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455.585 0.378 0 10 JCAE CCCN1CC[C@H](Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCN(CC(=O)NC(C)C)CC2)C1 1294654947 BCZDZHYKUQQOFI-OALUTQOASA-N 460.627 0.608 0 10 JCAE CCn1cccc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(F)(F)C2)c1=O 1295942114 DMABKUZUBBHCQD-OAHLLOKOSA-N 472.518 0.686 0 10 JCAE CCN1CCN([C@H](C)Cn2c(-c3cnccn3)nnc2N2CCN(CC(=O)N(CC)CC)CC2)CC1 1296130371 FGXKKBWPGDPARV-OAQYLSRUSA-N 498.680 0.752 0 10 JCAE CN1CC[C@](O)(Cn2c(C(=O)Nc3ccccn3)nnc2N2CC[C@H](C(=O)NCC(F)(F)F)C2)C1 1298877066 ANWIKVSTFLWXPR-VBKZILBWSA-N 496.494 0.497 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2nnc3n2CCCCC3)C1 1299063932 CETBYSQIWYUQLW-CABCVRRESA-N 479.611 0.217 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(C(=O)NC(C)C)n2CCCN2CCN(c3ccccc3)CC2)CCO1 1299127088 AKNJYQOABKGXIC-OAQYLSRUSA-N 498.632 0.580 0 10 JCAE CON1CCC(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 1299507741 GRTUWCXCXMBYHL-UHFFFAOYSA-N 456.540 0.581 0 10 JCAE COC[C@H](Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCCN(C(=O)C(C)C)CC1)OC 1300996884 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Cc1ccc(-c2nnc(N3CCC(N(C)S(C)(=O)=O)CC3)n2CC2(C(N)=O)CCOCC2)o1 1361206889 ABNPAUFQQUMOJC-UHFFFAOYSA-N 480.591 0.989 0 10 JCAE Cc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)C[C@H]2CCOC2)c(=O)n1C 1361284183 AYJZPXQDVLOBOT-AEFFLSMTSA-N 480.591 0.139 0 10 JCAE NS(=O)(=O)c1cnn(CCC(=O)Nc2cnc(N3CCOCC3)c(Br)c2)c1 1467469525 BCZUBVFKPLJCOS-UHFFFAOYSA-N 459.326 0.553 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](O)CN3CCCCC3)cc2)CC1 1469258238 DKYFEOZVSFIJRE-LJQANCHMSA-N 452.577 0.116 0 10 JCAE CS(=O)(=O)N1CCN(c2ccc(NC(=O)N3CCNC(=O)[C@@H]3c3ccccc3)cn2)CC1 1476133404 HQJRLOJZVFYZPP-IBGZPJMESA-N 458.544 0.868 0 10 JCAE Cc1c(NC(=O)Nc2cnn(CC(=O)N3CCOCC3)c2)cccc1S(=O)(=O)N(C)C 1476736682 IEZBDOVEPCNLDP-UHFFFAOYSA-N 450.521 0.945 0 10 JCAE C[C@H]1OCC[C@]1(O)Cn1c(Cc2ccccc2F)nnc1N1CCN(S(C)(=O)=O)CC1 1494659257 HBWDDIWKSDKCMJ-QRWLVFNGSA-N 453.540 0.630 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c(-c3cnn(C)c3)nnc2N2CCN(CCOC)CC2)CC1 1502340643 IDWPJQMUFAEVCT-FQEVSTJZSA-N 459.643 0.721 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@@H]3CCOC3)n2C[C@@H]2CCCN2CCCO)C1 1502476523 AWJCSMKYOMMTAL-FGTMMUONSA-N 456.613 0.147 0 10 JCAE CCOCc1nnc(N2CCC(CNC(=O)C(F)(F)F)CC2)n1CCC(=O)N1CCOCC1 1503056273 DRCHDWGTEOMDPO-UHFFFAOYSA-N 476.500 0.958 0 10 JCAE CN(C)S(=O)(=O)c1ccccc1Cn1c(-c2cnccn2)nnc1N1CCNC(=O)CC1 1503404777 CSWGOQPKOAPIFN-UHFFFAOYSA-N 456.532 0.360 0 10 JCAE COC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCCCS2(=O)=O)CC1 1503886793 HOQCJKCDMBCHJH-OAHLLOKOSA-N 454.553 0.370 0 10 JCAE COc1cc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(C(=O)CN3CCOCC3)CC2)ccc1C 1504086303 GPHDBMJFZCYLLX-UHFFFAOYSA-N 499.616 0.762 0 10 JCAE COC[C@@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)NC2CCCCC2)CC1)OC 1504575685 HZXULHCIAYDJKG-HXUWFJFHSA-N 491.637 0.746 0 10 JCAE COCCN1CCN(c2nnc(-c3ccc(OC)cc3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1=O 1504912820 CUNBMKIPBLXWKR-QGZVFWFLSA-N 492.602 0.530 0 10 JCAE CS(=O)(=O)NCCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(C2CCCC2)CC1 1505145074 DMGUIVGRMGLFDF-UHFFFAOYSA-N 496.659 0.962 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C)n3C[C@H]3CCN(S(C)(=O)=O)C3)C[C@@H]2C)CC1 1508236362 ZUWDMTCZMFUBDJ-FFZOFVMBSA-N 467.640 0.247 0 10 JCAE CC(=O)N1CCN(CCn2c(-c3cccc(OC(F)F)c3)nnc2N2CCNC(=O)C2)CC1 1508274177 FEJIIHPCUXUAEP-UHFFFAOYSA-N 463.489 0.647 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(N(C)C)nc2)C1 1508326596 FPOKQKRQTHUIEN-MSOLQXFVSA-N 461.592 0.794 0 10 JCAE C[C@@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(CN2CCCC2=O)n1CCC(=O)NC(C)(C)C 1508434755 DLGBYVVDEABBLH-LSDHHAIUSA-N 456.613 0.963 0 10 JCAE CC(C)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)NCC(F)(F)F)[C@H](C)C1=O 1509403093 DSRMHOWSKDAGOA-QWHCGFSZSA-N 497.544 0.260 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@@H](S(C)(=O)=O)C2)n1CC(=O)NCCc1ccccc1 1509660407 HRFUITBAJDFKLJ-GOSISDBHSA-N 476.603 0.789 0 10 JCAE CC(C)OC[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CCS(=O)(=O)CC2CC2)CCO1 1509846074 BVVRRWMHUXHWGH-DLBZAZTESA-N 455.581 0.684 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCCN(Cc3cnn(C)c3)CC2)n1CC1(O)CCCC1 1510206487 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CCN(CC)[C@@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)=O)CC1 1764912648 CPAYGEZMCYPBIM-WMZOPIPTSA-N 471.628 0.010 0 10 JCAE CCN1C[C@H](C)N(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cnccc2OC)C[C@H]1C 1765384905 IAIGGXFPONOEIC-FUHIMQAGSA-N 493.634 0.982 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(C(=O)N3CCCC3)n2CC(C)(C)C(=O)NC)CC1 1766705428 DDXOFDDJXRIOPF-UHFFFAOYSA-N 469.612 0.194 0 10 JCAE CN(C[C@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2nccn2C(F)F)C1)S(C)(=O)=O 1767227266 GUYOJSJIAIAHOU-ZIAGYGMSSA-N 486.549 0.977 0 10 JCAE CCO[C@@]1(c2nnc(N(C)CC(=O)N3CCOCC3)n2CCNC(=O)C(C)(C)C)CCOC1 1767384000 BXYUYHCSARDUOM-QFIPXVFZSA-N 466.583 0.388 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)SC)C1 1767661921 FHDNGGTZOVNABZ-RRFJBIMHSA-N 460.626 0.325 0 10 JCAE CNS(=O)(=O)CCn1c(COc2ccccc2OC)nnc1N1C[C@H](C)O[C@]2(CCOC2)C1 1767860949 GHXLECYRUPTUGB-HRAATJIYSA-N 481.575 0.799 0 10 JCAE CCS[C@@H]1CCCCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1768382168 GCSDGVGOEOGSAG-VCBZYWHSSA-N 457.622 0.891 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@@H]2CCC(=O)N2)n1Cc1ccccc1CN1CCC(O)CC1 1768973878 FQXIGYJEDZZSLT-FQEVSTJZSA-N 490.630 0.715 0 10 JCAE COCC(=O)NC1CCN(c2nnc(Cn3nc(C)cc3C)n2CCCS(C)(=O)=O)CC1 1769157604 FERQHOPAGKSQHD-UHFFFAOYSA-N 467.596 0.306 0 10 JCAE COc1cc(OC)c(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CC[C@H](C(N)=O)C2)c(OC)c1 1769896715 DMFNJMAMKPKMEJ-GJZGRUSLSA-N 493.586 0.760 0 10 JCAE COc1ccc(-c2nnc(N3CCN([C@@H](C)C(=O)NC4CC4)CC3)n2CCS(C)(=O)=O)cc1 1770078230 HCOOTEHOEUECPC-INIZCTEOSA-N 476.603 0.787 0 10 JCAE CS(=O)(=O)Cc1cccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCOCC2)c1 1770326274 FOPMHVFIAYYWAU-QGZVFWFLSA-N 454.574 0.610 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC(F)(F)CC3)n2CCCN2CCC(O)CC2)C1 1771360333 BRFKGRZMTWPQSS-KRWDZBQOSA-N 492.593 0.693 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCSCC3)n2CCCN2CCCCC2=O)C1 1771362452 BGQQAADICVFCMO-MRXNPFEDSA-N 472.637 0.567 0 10 JCAE Cc1n[nH]c(C)c1S(=O)(=O)N(C)c1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cn1 1858262087 BXJRCTDATKXLHH-UHFFFAOYSA-N 470.577 0.857 0 10 JCAE Cc1noc(C)c1S(=O)(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 1858326517 FAPHOLHJQZXPDR-GFCCVEGCSA-N 456.502 0.478 0 10 JCAE CCN1CCN[C@@H](C(=O)c2ccc(CN3CCN(C(=O)c4ccc(=O)n(C)c4)CC3)cc2)C1 1860878635 XFKKDZJMAHWZJR-JOCHJYFZSA-N 451.571 0.820 0 10 JCAE CSCC[C@H](NC(=O)CCCNS(C)(=O)=O)C(=O)NC1CCC2(CC1)OCCO2 1860933605 PNEGQTFMVMGDJD-HNNXBMFYSA-N 451.611 0.356 0 10 JCAE COC(=O)c1ccc(CNC(=O)CNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 1861495349 ALYBKUSRLPYLIJ-UHFFFAOYSA-N 473.482 0.661 0 10 JCAE COc1cc(C(=O)NCC(=O)N2C[C@H](O)C[C@@H]2C(=O)NCc2ccccn2)cc(OC)c1OC 1861500979 QDAVTNUSRKHTOD-IAGOWNOFSA-N 472.498 0.115 0 10 JCAE COc1cc(C(=O)NCC(=O)N2C[C@H](O)C[C@H]2C(=O)NCCC(C)C)cc(OC)c1OC 1861501143 TXPDSQKRRPXMDV-CVEARBPZSA-N 451.520 0.566 0 10 JCAE COc1cc([C@H]2C(C(=O)NCCO)=C(N)Oc3c2c(C)nn3C)ccc1OCCN1CCOCC1 1864285965 UPEMQQSDXHSEBA-HXUWFJFHSA-N 487.557 0.251 0 10 JCAE COc1cc(OC)c([C@H]2C(C(=O)NCCCNC=O)=C(N)Oc3c2c(C)nn3C)cc1OC 1864868236 NGJCMEHEOYRUQL-GOSISDBHSA-N 459.503 0.701 0 10 JCAE CCOc1c(OC)cccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C)nn2C 1865254174 NJRNVAOSJICHHX-IBGZPJMESA-N 471.558 0.967 0 10 JCAE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc3c(c1)OCCO3)C(C(=O)NCc1ccccn1)=C(N)O2 1865716609 DPATXIJHOYCGMY-QGZVFWFLSA-N 477.477 0.261 0 10 JCAE C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NCc3ccc4nccnc4c3)cc2C1=O 1867493281 ZDRHJCLYTJQWPS-HXPMCKFVSA-N 491.460 0.106 0 10 JCAE C[C@H](C(=O)NC[C@H](O)CN(C)S(=O)(=O)c1cccs1)N1C(=O)c2ccccc2C1=O 1868018859 HJHJTEYWIBALNJ-OLZOCXBDSA-N 451.526 0.530 0 10 JCAE Cc1ccc(C(=O)N=c2nc(N3CCN(c4ncccn4)CC3)[nH]n2[C@@H]2CCS(=O)(=O)C2)cc1 1870074958 KVDWAPXGLGKJDG-GOSISDBHSA-N 482.570 0.737 0 10 JCAE CN(CCO)Cc1cc(=O)c(OCC(=O)OCCOc2ccccc2)cn1CCN1CCOCC1 1870328553 FCNQDUDOVKLDER-UHFFFAOYSA-N 489.569 0.606 0 10 JCAE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)OCC(C)C)cn2CCN2CCOCC2)CC1 1870424033 YEXDJYKMXMLVDM-UHFFFAOYSA-N 478.590 0.423 0 10 JCAE Cc1cc(C)n2[nH]c(=NC(=O)COc3cn(Cc4ccccn4)c(CN(C)C)cc3=O)nc2n1 1870429922 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GZKXCJRGXFALAW-SFHVURJKSA-N 457.618 0.953 0 10 JCAE Cn1cc([C@@H]2CN(C(=O)NC3CCN(CCS(C)(=O)=O)CC3)CC23CCOCC3)cn1 1684022334 HMEMSNGTGTYJIN-IBGZPJMESA-N 453.609 0.835 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(C)CCO[C@H]2C2CC2)CCO1 1690953745 FUJODGPKUYAKQE-ASTRLGPVSA-N 484.623 0.435 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2Cc2cccc(OCCN(C)C)c2)CCO1 1690958941 BWPPPLMWCTUGGG-NHCUHLMSSA-N 485.589 0.559 0 10 JCAE C[C@@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(CN2CCCC2=O)n1CC(C)(C)N1CCOCC1 1691024379 GVWQWUZQICDOBV-IRXDYDNUSA-N 470.640 0.769 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC3(CC2)COC(=O)N3)n1CCS(=O)(=O)c1ccccc1 1692517531 GXGAZQQSSZAKNM-UHFFFAOYSA-N 476.559 0.969 0 10 JCAE Cc1ccc(Cn2c(CNC(=O)c3cccs3)nnc2N2CCS(=O)CC2)c(=O)n1C 1693107234 DSGHMJCHOWSJJV-UHFFFAOYSA-N 460.585 0.894 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC[C@@H](CN4CCOCC4)C3)n2CCS(C)(=O)=O)n1 1693430706 DWOZCQYKWUXSEE-IBGZPJMESA-N 465.624 0.733 0 10 JCAE CC(C)NC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(CC(=O)N[C@@H]2CCC[C@@H](C)C2)CC1 1693630156 AMRGRGSVZQBMBL-RTBURBONSA-N 490.653 0.758 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2([S@@](C)=O)CC2)CC1 1695483802 COVYZRNMNBCTGH-DHMKHTPVSA-N 472.637 0.439 0 10 JCAE CCn1cccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](C(=O)OC)C2)c1=O 1695795856 APRZICGBLOSLTJ-HIFRSBDPSA-N 452.537 0.118 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c(-c3cccnc3)nnc2N2CCO[C@H](C(=O)NC)C2)CC1 1695894853 AKPRKJUJTQZKAG-ICSRJNTNSA-N 456.595 0.565 0 10 JCAE CCO[C@@H]1C[C@H](N(C)c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)N(C)C)C12CCC2 1696190114 GRRSQHPCSOCFNY-IXDOHACOSA-N 484.623 0.483 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ncccc2N(C)C)CC1 1696956006 FZPRRVNWMKQKAT-MRXNPFEDSA-N 461.592 0.652 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(S(C)(=O)=O)CCCC2)C1 1697055118 CUFKODDRVOZNLX-CABCVRRESA-N 474.605 0.537 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCn3ccnc3C2)[C@H](C)C1 1705985082 NYMBOQKJCHNTIL-VYDXJSESSA-N 464.596 0.404 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@@H](S(C)(=O)=O)C2)n1Cc1ccc(S(C)(=O)=O)cc1 1706606160 DBCRNTBXPKHAOD-MRXNPFEDSA-N 469.589 0.491 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ccc(NC(C)=O)cc1 1709180316 CEGSSRSPQPPEGR-DYVFJYSZSA-N 463.564 0.610 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2C[C@@H](C)CN2CCCC2)CCOC1 1710479276 CDAXKUGHNORSLT-GBXCKJPGSA-N 477.654 0.872 0 10 JCAE CCOCc1nnc(N2CCC(CNC(=O)c3cnn(C)c3)CC2)n1CC1(O)CCOCC1 1710686225 CGWVAXLXINJTPX-UHFFFAOYSA-N 461.567 0.736 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc(CN3CCCC3=O)n2CCNC(=O)c2ccccc2F)C1 1711324618 DMQXRODKVMGGES-HSZRJFAPSA-N 471.537 0.932 0 10 JCAE CC(=O)N1CCN(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC(OC(C)C)CC2)CC1 1722796532 BTUFCYFJEMQILB-LJQANCHMSA-N 482.651 0.738 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc(Cc3ccncc3)n2CCN2CCN(C(C)=O)CC2)C1 1722818429 GNFVWUPHVRQRFT-OAQYLSRUSA-N 454.579 0.533 0 10 JCAE CC(=O)NC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCOC[C@H]2C)CC1 1722824373 BSRKZBJWUHNPNL-AYBZRNKSSA-N 484.623 0.389 0 10 JCAE CC(C)(C)c1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1C[C@H]1CCCS(=O)(=O)C1 1722907566 FENXTQCPQMOJMO-GOSISDBHSA-N 482.651 0.381 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(-c3ccccn3)n2CCC2(O)CCOCC2)CC1 1723652039 FCFRFLNTUXGABR-UHFFFAOYSA-N 457.579 0.918 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C[C@@H]2CCOC2)C2CC2)n1CC1(C(N)=O)CCCC1 1723924361 FPWDLXKNDWVPFR-CABCVRRESA-N 454.597 0.939 0 10 JCAE Cc1c(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C(=O)N3CCCCC3)CC2)cnn1C 1724124879 FSTCLMNJECMUAS-MRXNPFEDSA-N 493.638 0.706 0 10 JCAE C[C@@H]1CN(c2nnc(-c3cnn(C)c3)n2CCS(=O)(=O)N(C)C)C[C@@H](C(F)(F)F)O1 1726681915 IBCFVXYWPDCDFL-YPMHNXCESA-N 451.475 0.726 0 10 JCAE CN(CCn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1)CC(F)(F)F 1729533249 BHDXFPOXUWRMSL-QGZVFWFLSA-N 489.543 0.257 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1 1729741809 CQBKTSPUAGNUGP-UONOGXRCSA-N 471.584 0.224 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(F)(F)Br)[C@@H](C)C1 1741043661 VHNBKLLFRAFBGK-VHSXEESVSA-N 473.344 0.933 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(Cc2ccccn2)n1CCS(=O)(=O)N(C)C 1741138181 GFWASTFUSKQAJR-HUUCEWRRSA-N 458.610 0.413 0 10 JCAE CC[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1)OC 1744144121 HMJYFPTULWEYFS-BZUAXINKSA-N 463.626 0.371 0 10 JCAE CC[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CC2(O)CCOCC2)CCN1CCOC 1744982934 BSOOTVQCMAWGPI-SFHVURJKSA-N 450.584 0.603 0 10 JCAE CCN(CCCn1c([C@@H]2CCOC2)nnc1N1CCN(C[C@H]2CCOC2)CC1)S(C)(=O)=O 1746309925 ANZGUKNMJUKDCT-RTBURBONSA-N 470.640 0.612 0 10 JCAE CCO[C@]1(c2nnc(N(C)Cc3ccc(C(N)=O)cc3)n2CCS(C)(=O)=O)CCOC1 1746654154 FGUSOSSROYZRHE-HXUWFJFHSA-N 451.549 0.710 0 10 JCAE CN1C[C@H]2CN(c3nnc(COc4ccc(F)cc4)n3CCCS(C)(=O)=O)CCN2C1=O 1748049933 GALMZLGXAMWLKP-INIZCTEOSA-N 466.539 0.987 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3cccnc3)n2Cc2cccc(CS(C)(=O)=O)c2)CCO1 1748208558 BUTDBOBDLKVFSI-IBGZPJMESA-N 470.555 0.884 0 10 JCAE CO[C@](C)(Cn1c(C(=O)N2CCCC2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1)C1CC1 1748365779 FHGNLSFVRLIRDZ-MGPUTAFESA-N 454.597 0.799 0 10 JCAE COCCN1C[C@H](Cn2c(-c3cccn3C)nnc2N(C)[C@H]2CCS(=O)(=O)C2)CC1=O 1749861332 CQJOIJBTXRPHLE-CVEARBPZSA-N 450.565 0.402 0 10 JCAE CC(C)N1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N2CCOCC2)CC1 1751224092 FVGGTBNMVDUUJZ-QGZVFWFLSA-N 471.628 0.058 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)NC[C@H]3C2)n1Cc1ccc(F)cc1F 1751226704 ADQZJKZTAZVLGD-FZMZJTMJSA-N 455.491 0.429 0 10 JCAE C[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCn2ccnn2)C[C@@H]1C 1752236311 DSXCTIRZDMLJHK-IXDOHACOSA-N 452.585 0.775 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(N3CCCCC3=O)CC2)n1CCCS(C)(=O)=O 1761483616 BMHYYIJWYRNUTG-HNNXBMFYSA-N 490.652 0.304 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc(-c2cnccn2)n1Cc1cccc(CS(C)(=O)=O)c1 1763032977 DNASSBQXPWUAME-OAHLLOKOSA-N 455.544 0.995 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1cccc(N2CCOCC2)c1 1763193711 HGLHMBCMTOLLSP-APWZRJJASA-N 491.618 0.488 0 10 JCAE C[C@H]1CN(CCCn2c(-c3ccc[nH]3)nnc2N2CCN(S(C)(=O)=O)CC2)C[C@H](C)O1 1763198460 FJJMTEZSEBFVSE-IRXDYDNUSA-N 451.597 0.854 0 10 JCAE CCN(c1nnc(Cn2ccc3ccccc32)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1764817828 DHZXVYPTMIPWPP-KRWDZBQOSA-N 480.616 0.844 0 10 JCAE CCn1cccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCSCC2)c1=O 1765344250 ANAXHTATLWRMAP-INIZCTEOSA-N 468.605 0.394 0 10 JCAE CCN1CCN(c2nnc([C@H]3CCOC3)n2CCNS(=O)(=O)Cc2ccon2)C[C@H]1C 1765529526 FJTSZRVDTIATTG-CVEARBPZSA-N 453.569 0.420 0 10 JCAE CCN1CCN([C@@H]2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3C[C@@H](C)SC)C2)CC1 1765541704 BKJYZJMSAOPREL-BRWVUGGUSA-N 459.686 0.856 0 10 JCAE CCN(C1CCN(c2nnc(-c3cccnc3)n2C[C@]2(O)CCN(C)C2)CC1)S(C)(=O)=O 1766520320 ATBJOVGSXOKUPJ-NRFANRHFSA-N 463.608 0.657 0 10 JCAE CCNC(=O)c1cccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC(CO)CC2)c1 1767205487 HZAGIXSDHNCLMN-OAHLLOKOSA-N 464.592 0.895 0 10 JCAE CCO[C@@]1(c2nnc(N3CC(=O)N(C)C[C@H]3C)n2CCCN2CCC(O)CC2)CCOC1 1767412369 DVIPKRCTIWFQQC-VGSWGCGISA-N 450.584 0.444 0 10 JCAE COc1ccc(OCc2nnc(N3CCN(C)C(=O)[C@H]3C)n2CC(=O)N2CCOCC2)cc1 1768740874 BDYYZOBGKLPFEA-MRXNPFEDSA-N 458.519 0.391 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N(C)Cc1c(C)nn(C)c1C 1769363750 HILGBHXQLXWQRS-UHFFFAOYSA-N 461.552 0.461 0 10 JCAE COC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCCOC2)C1 1769389996 AOHPJZJEDXIHLO-BBWFWOEESA-N 471.580 0.427 0 10 JCAE COC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCN(C)C(C)(C)C2)CC1 1769484769 BWUCFLCQKYKJSD-QGZVFWFLSA-N 483.639 0.095 0 10 JCAE COCCN1CCN(c2nnc(Cc3ccccn3)n2CCN2CCCS2(=O)=O)C[C@@H]1C 1769933173 GJACYOQIKGKUKG-SFHVURJKSA-N 463.608 0.456 0 10 JCAE CO[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cn3ccc(C)cc3n2)C[C@H]1OC 1770293395 HTDNZMYZSNBICX-OIISXLGYSA-N 463.564 0.743 0 10 JCAE CO[C@H]1CCCN(c2nnc(C(=O)NC(C)C)n2CCS(=O)(=O)N2CCSCC2)C1 1770592939 GJPCIUNEUPIOIW-HNNXBMFYSA-N 460.626 0.410 0 10 JCAE COC[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCN(C(C)=O)C2)CCO1 1770950033 CQLJUTIWTZFECJ-SQNIBIBYSA-N 455.581 0.290 0 10 JCAE COc1ccc(S(=O)(=O)N2CC[C@H](NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)cc1OC 1858321948 NBYYASQGDOEIAY-ZDUSSCGKSA-N 497.551 0.890 0 10 JCAE Cc1noc(C)c1S(=O)(=O)N1CC[C@@H](NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)C1 1858330635 PUTDMZJPUBZCSR-CQSZACIVSA-N 454.530 0.552 0 10 JCAE COc1ccc(S(=O)(=O)N2CC[C@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)C2)cc1 1858395323 DAFYFFMVIWSOSC-INIZCTEOSA-N 467.569 0.712 0 10 JCAE CCOc1ccc(-n2nc(C(=O)N(CCOC)[C@H]3CCS(=O)(=O)C3)c(O)cc2=O)cc1 1859596954 ITQDNBIBKBHIIA-HNNXBMFYSA-N 451.501 0.613 0 10 JCAE COc1cc(OC)cc(C(=O)Nc2nnc(CCC(=O)NCCN3CCOCC3)c(O)n2)c1 1860861582 IZMUCPXINGRMAI-UHFFFAOYSA-N 460.491 0.228 0 10 JCAE CCn1cccc(C(=O)N=c2nnc(CCC(=O)NCc3ccc(C(=O)OC)cc3)c(O)[nH]2)c1=O 1860879770 MSOFZIVOSOKGOA-UHFFFAOYSA-N 480.481 0.469 0 10 JCAE CS(=O)(=O)NCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1nc2ccccc2[nH]1 1860931413 ZKWVLKRBCIRZAG-FQEVSTJZSA-N 487.582 0.984 0 10 JCAE CN(C)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(=O)n(Cc2cccc(F)c2)c1 1861254452 YJOYHTJVRRVKJO-FQEVSTJZSA-N 473.549 0.858 0 10 JCAE C[C@H](NC(=O)CNC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 1861493857 WKWPZIXTRXIPFC-LBPRGKRZSA-N 452.920 0.538 0 10 JCAE CN(C)CCNC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 1861842044 GQYGMJWTTRTHCS-DNVCBOLYSA-N 454.483 0.329 0 10 JCAE COc1ccccc1C1=C(NCCN(C)C)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C1=O 1863764750 VLBKXHVZMATXBK-UHFFFAOYSA-N 472.567 0.816 0 10 JCAE COc1cc([C@@H]2C(C(=O)NCCOC(C)C)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)ccc1O 1865715747 IVEQPOQCBHEAOO-OAHLLOKOSA-N 460.487 0.034 0 10 JCAE CCN(CC)CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(N(C)C)cc1 1865722891 CAZDNMLLKQOSDR-QGZVFWFLSA-N 470.574 0.303 0 10 JCAE CCOc1cccc([C@@H]2C(C(=O)NCCc3cnc[nH]3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 1865723775 DJHJLMJOOVBSET-MRXNPFEDSA-N 466.498 0.259 0 10 JCAE CC(=O)N1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(Cl)cc2)CC1 1865725953 QQPLVOMSCYKYCH-HNNXBMFYSA-N 473.917 0.123 0 10 JCAE CCCN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cc(Cl)ccc2O)CC1 1865736563 DHHDMECKZKMQMV-MRXNPFEDSA-N 489.960 0.692 0 10 JCAE CCCOc1cccc([C@H]2C(C(=O)N3CCC[C@@H](CO)C3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 1865736871 HWEXQVSGJIBLMZ-QAPCUYQASA-N 484.553 0.798 0 10 JCAE Cc1ccc(O)c([C@@H]2C(C(=O)N3CCC(N(C)C)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 1865739498 PJGCCLHZRFMMJO-QGZVFWFLSA-N 469.542 0.345 0 10 JCAE COc1cccc2c1C(=O)N(CC(=O)NCC(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C2=O 1865847787 KRAXMCBCXGVNFM-AWEZNQCLSA-N 474.514 0.923 0 10 JCAE COC(=O)[C@@H](C)NC(=O)c1cncc(NC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c1 1865943473 PBTITQFRDQVVCB-GFCCVEGCSA-N 460.468 0.692 0 10 JCAE CS(=O)(=O)CC[C@H](C(=O)N1CCN=C1c1ccc(N)cc1)N1C(=O)c2ccccc2C1=O 1866331546 USRHCVFCRFGRFD-GOSISDBHSA-N 454.508 0.957 0 10 JCAE COCCCCNC(=O)[C@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O 1867451484 CARRFGAZJSTCAE-IBGZPJMESA-N 497.504 0.845 0 10 JCAE O=C(C[C@@H]1CCS(=O)(=O)C1)NCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 1868129889 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CC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3cnccn3)[C@H](C(=O)N[C@@H]3CCCNC3=O)C2)cc1 25430667 ZOXWJVLWPWKKDX-QUCCMNQESA-N 493.524 0.433 0 10 JCAE biogenic CCN(CC)C(=O)N1CCN(C(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1 31503178 CXDVDCGHYGEEBR-UHFFFAOYSA-N 453.565 0.273 0 10 JCAE COc1nn(C)cc1C(=O)N1CCN(CCNC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)CC1 44454230 OKUMWDQHEMXDNZ-MRXNPFEDSA-N 472.521 0.495 0 10 JCAE COc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 96023748 IXDFDPOPSXBXHH-QKYBYQKWSA-N 482.438 0.167 0 10 JCAE Cc1ccc(N2C(=O)C[C@@H](N3CCN(c4nc5c([nH]4)c(=O)n(C)c(=O)n5C)CC3)C2=O)cc1Cl 104022196 MMPDNBSSQFIDMH-OAHLLOKOSA-N 485.932 0.376 0 10 JCAE COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](CC(N)=O)N[C@@]21C(=O)Nc2ccccc21 106019306 ZOYXZFQMZCDRLT-DDJSQEQTSA-N 465.422 0.404 0 10 JCAE CC(=O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(Br)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 256167322 AFYPUYTWISKOLG-LIBKGXAOSA-N 473.236 0.618 0 10 JCAE CN(C)CCOc1ccc(CNC(=O)C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 516409752 AWKJFDRVJGMMFH-QHCPKHFHSA-N 496.564 0.896 0 10 JCAE NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN(Cc3nc(-c4ncccn4)no3)C2)cc1 585224080 VCIMJUQDMOFETD-OAHLLOKOSA-N 457.516 0.702 0 10 JCAE NC(=O)C1CCN(C(=O)c2cccc(NC(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)CC1 586591657 GBTCDJWUXDEPLP-UHFFFAOYSA-N 459.528 0.993 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)NCCC(=O)OCC(=O)NC2CCN(C3CC3)CC2)c1 922223336 IXOUAVLSYZQAIJ-UHFFFAOYSA-N 451.545 0.844 0 10 JCAE O=C(CN1CCN(c2ncc[nH]2)CC1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 1169898406 BYABEKCZPIAHGG-UHFFFAOYSA-N 454.503 0.343 0 10 JCAE Cc1nnnn1-c1ccc(F)c(NC(=O)CN2CCC(S(=O)(=O)N3CCCC3)CC2)c1 1193826147 AQUBVNXSKYFSPP-UHFFFAOYSA-N 451.528 0.938 0 10 JCAE C[C@H](C(=O)N1CCCC1)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC(C)(C)O)CC1 1286970660 DCTNFGCNFLXSGI-MSOLQXFVSA-N 482.651 0.474 0 10 JCAE CC(C)C(=O)NCCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(N(C)C)CCC1 1287132236 CKCXWPPWDUEMEC-KRWDZBQOSA-N 485.655 0.304 0 10 JCAE 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484.601 0.413 0 10 JCAE CCOCCOC(=O)COc1cn(C[C@H](C)O)c(CN2CCN(C(=O)OCC)CC2)cc1=O 1870670927 RGTUVVXZXPUUHD-KRWDZBQOSA-N 469.535 0.462 0 10 JCAE COCCNC(=O)COc1cn(C[C@H]2CCCO2)c(CNc2ccc(S(N)(=O)=O)cc2)cc1=O 1870967803 WXPKUGWTJDJQNT-GOSISDBHSA-N 494.570 0.428 0 10 JCAE CC(=O)NCCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CNc1ccc(N(C)C)cc1 1871034942 MYOOXCJPDWVJRH-UHFFFAOYSA-N 471.558 0.900 0 10 JCAE C[C@H]1CN(c2nc(=NCCN3C(=O)CSC3=O)[nH]c(=Nc3ccc4c(c3)OCO4)[nH]2)C[C@@H](C)O1 1871538598 IVHHNJWNEAOHAN-BETUJISGSA-N 487.542 0.909 0 10 JCAE COc1cccc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCCN3CCCC3=O)[nH]2)c1 1871665044 JHGKKYDLFQPCCI-UHFFFAOYSA-N 470.578 0.006 0 10 JCAE COCCn1c(C(=O)N(CCO)CCO)cc2c(N3CCN(c4ccccn4)CC3)ncnc21 1873560132 NPNPJFGMVRLZOG-UHFFFAOYSA-N 469.546 0.226 0 10 JCAE COc1nc(CNC(=O)CNS(=O)(=O)c2ccc(Br)cc2)nc(N2CCCC2)n1 1890632966 FNWCDHNBLJYCTK-UHFFFAOYSA-N 485.364 0.838 0 10 JCAE CN(C(=O)C1CN(S(C)(=O)=O)C1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1 1890706847 RGQOEUKNWQNNBB-UHFFFAOYSA-N 459.507 0.469 0 10 JCAE O=C([C@@H]1CSc2nccc(=O)n2C1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1 1891330032 DWUSDXLHFMCTID-ZDUSSCGKSA-N 474.497 0.564 0 10 JCAE Cn1cc(S(=O)(=O)N2CCC(Oc3ccc(-c4ccccc4)nn3)CC2)c(=O)n(C)c1=O 1891501911 LQCAZKDVKAVLGK-UHFFFAOYSA-N 457.512 0.773 0 10 JCAE O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cnn(C[C@H]2CCCCO2)c1 1891609297 VBWAIIPBRJWNGS-LJQANCHMSA-N 491.570 0.842 0 10 JCAE COCCCn1c(C(=O)N2CCO[C@H](C(=O)NC3CC3)C2)cc2c(=O)n3ccccc3nc21 1891622218 PDCYVGJFGIHSRK-SFHVURJKSA-N 453.499 0.805 0 10 JCAE CC(C)(C)OC(=O)N1CCOC[C@@]12COCCN(C[C@H](O)CN1C(=O)c3ccccc3C1=O)C2 2025438170 PIHBONAIPMKNIC-BXKMTCNYSA-N 475.542 0.982 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@H](O)CN(C(=O)[C@@]2(NC(=O)OC(C)(C)C)CCS(=O)(=O)C2)C1 2060241460 BEQDMYLHSZMFNV-LAPQFRIASA-N 477.580 0.555 0 10 JCAE CC(C)(C)OC(=O)NC1(CC(=O)N[C@@H]2C[C@H](O)[C@H](O)[C@H]2O)CCN(Cc2ccccc2)CC1 2124185732 NQRILFZZFJPEJQ-ZFMNYDKASA-N 463.575 0.907 0 10 JCAE CC(C)(C)OC(=O)NC[C@]12CN(C(=O)[C@@H]3[C@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)C[C@@H]1CCO2 2136174918 WHDVSCRBROCZDW-DRSJSQNDSA-N 471.551 0.470 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)O)CCN2C1=O 2136234844 YVHBRRYFUPOKHU-ZNMIVQPWSA-N 470.567 0.987 0 10 JCAE C[C@H]1CN(S(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)C[C@@H]1CS(N)(=O)=O 2146010871 VXMZBPGKDKUAOB-LSDHHAIUSA-N 457.574 0.639 0 10 JCAE Cn1cc(Br)c(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2S(C)(=O)=O)n1 2192678657 RJYCHIVGANARRF-MNOVXSKESA-N 487.398 0.493 0 10 JCAE O=C(N[C@@H](CS(=O)(=O)N1[C@H]2CC[C@H]1CN(C(=O)C(F)(F)F)C2)C(=O)O)OCc1ccccc1 2249440919 RNMNJDYDKNAWHD-KKUMJFAQSA-N 493.460 0.933 0 10 JCAE C[C@@H](C(=O)NC(CO)(CO)CNC(=O)OC(C)(C)C)N1CCN(C(=O)OC(C)(C)C)CC1 2254563507 CRTASFYXPOAAAK-HNNXBMFYSA-N 460.572 0.292 0 10 JCAE CC(C)(C)OC(=O)N(CC(=O)NC[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)C[C@H]1CCCO1 2272479652 PHMCFRCKMAKEJK-CBZIJGRNSA-N 473.567 0.860 0 10 JCAE COC(=O)[C@H](CS(=O)(=O)N1CCC[C@]12CC[S@@](=O)C2)NC(=O)OCc1ccccc1 2286051527 LSLHFJUNBRVYBQ-FVJSMHJDSA-N 458.558 0.771 0 10 JCAE CC(C)(C)OC(=O)NC1CC(O)(CNC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)C1 2299096782 HUBKAQVLLKBPRR-MLZJXEJWSA-N 465.569 0.459 0 10 JCAE COC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2312320008 GLCHJWWEZSMJNG-BYNSBNAKSA-N 461.556 0.762 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1COCC[C@]1(NC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1)C(=O)O 2325033698 RIMNHAKCPFTPJE-FKIZINRSSA-N 459.496 0.787 0 10 JCAE CC(C)(C)OC(=O)N1CC2(CCOCCN2C(=O)[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2332882682 YRURWDKFVOSJNX-XHSDSOJGSA-N 471.551 0.566 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H]2OCCN(C(=O)[C@H]3[C@@H](O)[C@@H](O)CCN3C(=O)OC(C)(C)C)[C@@H]2C1 2332904151 PMDCJXKRRUWCAH-HMDCTGQHSA-N 471.551 0.564 0 10 JCAE C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CN(C(=O)[C@@H]2[C@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)CCO1 2332909611 VKVNJLODZOUOFZ-UHDSXZAQSA-N 473.567 0.858 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H]1CC[C@]1(C(=O)O)N1C[C@@H](C(N)=O)C[C@@H](NC(=O)C(F)(F)F)C1 2347280830 NILAHWZQWJUHBW-JKCQUFRZSA-N 466.457 0.599 0 10 JCAE CC(=O)Nc1ccc(C(=O)NCCNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 13854370 DLBXOPVQVDEOQN-UHFFFAOYSA-N 474.539 0.826 0 10 JCAE COc1cn(CC(=O)NC[C@@H]2CCCO2)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O 22698622 PCHKPUDVUBHVIT-SFHVURJKSA-N 458.515 0.703 0 10 JCAE CCOc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ncccn2)CC1 32525280 AWGJWCYLSUVXPI-OAHLLOKOSA-N 495.583 0.699 0 10 JCAE Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)N3CCN(C)CC3)CC1)O[C@@H](C)C(=O)N2 32958962 WAUIZDLIKMXBDA-HNNXBMFYSA-N 450.561 0.889 0 10 JCAE CC(=O)Nc1ccc(C(=O)NCCNC(=O)[C@@H]2CCCN(c3ccc(-n4cncn4)nn3)C2)cc1 96395349 KABFAKKECMAYBN-GOSISDBHSA-N 477.529 0.778 0 10 JCAE O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NC(=S)NCCN3CCOCC3)CN21)Nc1ccccc1 207020556 NYKMDZOOZICGHE-AQNXPRMDSA-N 474.631 0.143 0 10 JCAE COC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1C)=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 219075615 UZUGTDHNHPYPHX-WUMYBWKZSA-N 463.527 0.289 0 10 JCAE Nc1nonc1-n1nnc(C(=O)NN=C2C(=O)N(CC(=O)O)c3ccccc32)c1-c1ccccc1 253483612 BUFBIEBPOKSWGU-UHFFFAOYSA-N 473.409 0.465 0 10 JCAE CC1(C)O[C@H]2[C@H](O1)[C@H](CO)O[C@H]2n1cnc2c(O)nc(NC(=O)COc3ccccc3)nc21 256018513 NNYGULYPYWHWHQ-DNQNPRGNSA-N 457.443 0.959 0 10 JCAE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCC[C@@H](NC(=O)[C@@H]1CCCN1)C(=O)O 256112968 WRNBERKLWAYKKP-IWSXDTNSSA-N 469.608 0.320 0 10 JCAE Cn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccccn3)CCNC(=O)CC2)c1 257178879 HJODTMGGTSHQST-KRWDZBQOSA-N 462.576 0.471 0 10 JCAE CC(=NNC(=O)C[C@H](O)C(=O)O)c1c(OC(=O)/C(C(=O)/C=C(\C)O)=C(\C)O)cc(C)oc1=O 263632414 JFACYWOCEYDUMQ-GPJYPKLQSA-N 466.399 0.392 0 10 JCAE CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)C1 914259785 BLKJBTCRUYWBKR-JKSUJKDBSA-N 498.554 0.860 0 10 JCAE NS(=O)(=O)c1ccc(C(=O)NC[C@@H](Cc2cccc(F)c2)C(=O)N2CCOCC2)cn1 1140013748 HUFZPWLQOMYEEW-MRXNPFEDSA-N 450.492 0.316 0 10 JCAE Cc1c(NC(=O)CSCC(=O)N2CC(N3CCOCC3)C2)c(=O)n(-c2ccccc2)n1C 1144324798 DOSNTXPRPWVDIZ-UHFFFAOYSA-N 459.572 0.699 0 10 JCAE O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@@H](CO)C[C@H]1CCCO1 1155499117 CZVWGBVBXVYNIW-QZTJIDSGSA-N 453.561 0.346 0 10 JCAE O=C([C@@H](O)[C@H](O)c1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)NCc2ccccc2)CC1 1165470114 HKSMJZBHCXBWFF-OALUTQOASA-N 459.528 0.136 0 10 JCAE CCn1nnnc1-c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1 1265279168 HNCCNWKEOBNSTO-UHFFFAOYSA-N 455.500 0.733 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C)n3CCOCCS(C)(=O)=O)C[C@H]2C)CC1 1286870825 KNFVSDMXBYHGAA-VQIMIIECSA-N 456.613 0.027 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCCOC(C)C)[C@@H](C)C1 1286879095 DEGUKYMBILNYOA-HKUYNNGSSA-N 486.639 0.873 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(-c4ccc[nH]4)n3CCCNS(C)(=O)=O)C[C@H]2C)CC1 1286887477 RSBKFAZQWWNMDO-VQIMIIECSA-N 478.623 0.201 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(CNC(=O)C(F)(F)F)CC2)n1C[C@H]1COCCO1 1288099677 FPVBXOVILKGIEW-AWEZNQCLSA-N 462.473 0.727 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc(Cc2ccncc2)n1CCCN1CCC(O)CC1 1288735776 GEUFHXSWBBPSOF-KRWDZBQOSA-N 450.609 0.980 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(CCC(C)(C)C)CC2)n1Cc1cnnn1C 1288869307 HQFRFKLYNABLBC-OAHLLOKOSA-N 453.617 0.623 0 10 JCAE O=C(c1ccc(O)c(F)c1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 1290454879 CROLDCANPUFPTC-UHFFFAOYSA-N 450.492 0.910 0 10 JCAE C[C@@H]1CCCN(C(C)(C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)N(C)C[C@@H]3C2)C1 1291101720 AAUNRSRLMXBAFY-KZNAEPCWSA-N 496.682 0.955 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)cc1 1294254241 BCUJVHSDABPQEM-SFHVURJKSA-N 453.542 0.825 0 10 JCAE CCCNC(=O)Cn1c(C(=O)Nc2ccc(C)c(C)c2)nnc1N1CCN(CC(=O)NCC)CC1 1294873432 HRMUSOXJSFHJCN-UHFFFAOYSA-N 484.605 0.932 0 10 JCAE CCN(CC)[C@@H](C)Cn1c(CN2CCCC2=O)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1295384590 IDDRYSCVCIJZMW-KRWDZBQOSA-N 457.583 0.718 0 10 JCAE CN(CC1CCOCC1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H]1CCCN1CCCO 1298579239 AZOAHFPXBZYPDA-RTBURBONSA-N 455.625 0.890 0 10 JCAE CN1CC[C@@](O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)CC(=O)Nc2cccc(Cl)c2)C1 1298881551 HIJIUCKXFVVLMB-VFNWGFHPSA-N 497.021 0.975 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2cccc(F)c2)C(=O)C1 1298930607 DVAGEOHAHMCOOZ-MRXNPFEDSA-N 457.510 0.994 0 10 JCAE COCCN(C)CCn1c(C(=O)Nc2ccccn2)nnc1N1CC[C@H](N2CCCC2=O)C1 1301721427 HWTXOYIJCAPTKA-KRWDZBQOSA-N 456.551 0.705 0 10 JCAE CC(C)(C)NC(=O)CCn1c(CC2CC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1302209896 DFHGVOKTZGRWMZ-UHFFFAOYSA-N 461.611 0.516 0 10 JCAE CC(C)(C)S(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCCC[C@@H](S(C)(=O)=O)C1 1302313520 BHPJCHHKZCUWAG-HUUCEWRRSA-N 475.637 0.846 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1CCCCC1 1306250704 DCSOVOTWMGPBSW-DLBZAZTESA-N 454.597 0.906 0 10 JCAE CCOc1ccccc1C(=O)N1CCN(C(=O)CNS(=O)(=O)c2c(C)noc2C)CC1 1306387688 FLTXTUNFIYILTB-UHFFFAOYSA-N 450.517 0.953 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(C)(C)C(=O)NC)CC1 1313533943 AKTDWNBWKWXGKD-HNNXBMFYSA-N 469.612 0.300 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@]2(O)CCCC2(C)C)CC1 1313997907 AIDGKORCPXTPCR-IERDGZPVSA-N 468.624 0.973 0 10 JCAE 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COC(=O)[C@]1(Oc2cccnc2[N+](=O)[O-])OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 105001977 QQVLBWOCSQUFMK-BORJPKMPSA-N 456.360 0.063 0 10 JCAE COc1ccccc1N1CCN([C@@H]2[C@H](CNS(=O)(=O)c3ccc(F)cc3)O[C@H](CO)[C@@H]2O)CC1 207279736 YESNMFRUHIIBLB-AFXVXQJMSA-N 495.573 0.424 0 10 JCAE COc1ccc2c(c1)N1CCN(CC(=O)N3CCOCC3)C[C@H]1[C@@H](C(=O)NCCN1CCCCC1)C2 230138243 IXRGIGJVJCTQSA-ZCYQVOJMSA-N 499.656 0.819 0 10 JCAE Cc1nn(C)c(C)c1CCCN(C)C(=O)[C@@H]1CCCN(S(C)(=O)=O)CCC(=O)NCC1 257178797 HDAKGETWXDABNB-GOSISDBHSA-N 455.625 0.996 0 10 JCAE Cn1nnc(Br)c1S(=O)(=O)N[C@@]1(CO)CCCN(C(=O)OC(C)(C)C)C1 711776778 DTMNFTGELDEHTE-AWEZNQCLSA-N 454.347 0.618 0 10 JCAE Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)NC[C@@H](NS(=O)(=O)N(C)C)C1CCCC1 1161440262 FAEDDJWUBANUAG-OAHLLOKOSA-N 450.583 0.523 0 10 JCAE Cc1c(Cl)cccc1NC(=O)CNC(=O)CN1CCC(N2CCS(=O)(=O)CC2)CC1 1192928149 GFLXSPHWZOEORX-UHFFFAOYSA-N 456.996 0.898 0 10 JCAE CC(=O)N1CCN(c2nnc(Cc3c(F)cccc3F)n2CCNC(=O)c2cc[nH]n2)CC1 1286884092 RZSAYYQPRJNMSV-UHFFFAOYSA-N 458.473 0.969 0 10 JCAE Cc1nccn1CCn1c(C(=O)Nc2ccccn2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1290517371 DNWCUJZNJLMQMG-UHFFFAOYSA-N 487.590 0.991 0 10 JCAE Cc1nn(C)c(C)c1CN(C)c1nnc(C(=O)N2CCCC2)n1CC1(C(N)=O)CCOCC1 1290537679 HWMXEQRDEOQGAY-UHFFFAOYSA-N 458.567 0.783 0 10 JCAE CCCNC(=O)Cn1c(Cc2ccncc2)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1294909870 DWHIJNFKAOOOHO-UHFFFAOYSA-N 463.546 0.611 0 10 JCAE CCn1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(CCOC)[C@@H](C)C2)cn1 1295919370 FBFGOZHKIJZNDG-JKSUJKDBSA-N 454.601 0.310 0 10 JCAE CO[C@H](C)c1nc(Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)CC(=O)N2CCOCC2)cs1 1299522083 BLSQQNFWFSHWSV-HIFRSBDPSA-N 463.564 0.736 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(-c4cccnc4)n3CCNS(C)(=O)=O)C[C@@H]2C)CC1 1301709061 RZIRPDAGXIWLKH-FXAWDEMLSA-N 490.634 0.268 0 10 JCAE COCCN1C[C@H](Cn2c(-c3ccc(OC)c(OC)c3)nnc2N2CCNC(=O)CC2)CC1=O 1301859927 GGHMVBSVTBSEEO-MRXNPFEDSA-N 472.546 0.784 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CC2CN(C(=O)OC(C)(C)C)C2)CCO1 1301898542 BWNYOQXSMSXDCT-IRXDYDNUSA-N 477.566 0.437 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COC(=O)C1(NC(=O)c2cn(-c3ccc(Br)cc3)nn2)CCS(=O)(=O)CC1 1524066398 DKSZANSSMHBLJP-UHFFFAOYSA-N 457.306 0.880 0 10 JCAE O=C(NCCS(=O)(=O)N1CCOCC1)c1ccc(N2CCCS2(=O)=O)cc1Cl 1535944559 HCSHBSJFSNQSHK-UHFFFAOYSA-N 451.954 0.272 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3cnn(C)c3)n2CCc2ccc(S(N)(=O)=O)cc2)CC1 1540983315 GZEAOSGJRFLTQY-UHFFFAOYSA-N 458.548 0.237 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@]3(CCOC3)C2)n1CCc1cccc(C(N)=O)c1 1541930018 CTJOBENBDQKKNY-BTYIYWSLSA-N 462.576 0.847 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(-c2cccc(OC(F)F)c2)n1CCNS(C)(=O)=O 1544551802 FNJJQHQBPOVTNT-LBPRGKRZSA-N 458.491 0.763 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)C[C@H]2CCOC2)CC1 1547703358 DGABVXFQSQBJPD-QRVBRYPASA-N 454.641 0.679 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(N(C)S(C)(=O)=O)CC3)n2CC2(O)CCC2)CCOC1 1547891183 DVPJAEDETKBGNU-HXUWFJFHSA-N 457.597 0.705 0 10 JCAE CCOCc1nnc(N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)n1C[C@]1(O)CCN(C)C1 1548074563 FGVIZBZVRSSYMF-YWZLYKJASA-N 452.581 0.726 0 10 JCAE 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JCAE CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1n1c(=O)sc2ccccc21 1614503455 KFUNPNSVNDEBJL-VRCPBSEVSA-N 480.495 0.892 0 10 JCAE NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1=C[C@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1 1614586264 NHESOXZVDXLEMD-VNTMZGSJSA-N 491.903 0.548 0 10 JCAE CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCc1cccnc1)[C@@H]1CCS(=O)(=O)C1 1615195929 AAQVEHRGROPLGP-GDBMZVCRSA-N 456.594 0.539 0 10 JCAE CCN(C[C@H]1CCCO1)c1nnc(-c2cnn(C)c2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1615565187 GMEZIDYDDZTXOX-LJQANCHMSA-N 466.546 0.947 0 10 JCAE CCN1C[C@H](C)N(c2nnc([C@H]3CCOC3)n2CCNS(=O)(=O)Cc2ccon2)C[C@H]1C 1615766850 BTDGWGBNAQRAAR-IKGGRYGDSA-N 467.596 0.809 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1C[C@H]1CN(CC(C)C)CCO1 1616896832 GCUAOEMBCGYIFQ-RTWAWAEBSA-N 477.654 0.914 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCCN2CCCO)CC1 1617338435 BNNATNUUCQJMAL-OALUTQOASA-N 497.666 0.326 0 10 JCAE CN(C)C(=O)CCn1c(-c2ccccn2)nnc1N1CCCN(CC(=O)N2CCCC2)CC1 1617598835 COBJRODWCAPFSC-UHFFFAOYSA-N 454.579 0.953 0 10 JCAE COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1 1618356810 HSOWJTIYKMUKRV-SMDDNHRTSA-N 459.318 0.601 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCSC(F)(F)F)CCO1 1618699420 BHKUNERSLVUEMM-QWRGUYRKSA-N 457.500 0.384 0 10 JCAE CNC(=O)CCn1c(COc2ccc(C)cc2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1618815183 DTYJTRGYEJPICE-INIZCTEOSA-N 450.565 0.772 0 10 JCAE CCCCn1c(N)c(N(CCOC)C(=O)CN2CCN3CC(F)(F)C[C@H]3C2)c(O)nc1=O 1618869660 CDRUPNXJZDDGAY-AWEZNQCLSA-N 458.510 0.336 0 10 JCAE COC[C@H]1CN(c2nnc(CN3CCCC3=O)n2CC2(S(C)(=O)=O)CCC2)C[C@@H](C)O1 1619752486 BXKFJSANESEPHF-HZPDHXFCSA-N 455.581 0.608 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CCOC3)n2CC(C)(C)N2CCC(OC)CC2)CC1=O 1619945605 COCHNSGDKJBLJK-SFHVURJKSA-N 464.611 0.966 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](c2ccco2)N(C)C)CC1=O 1619945707 FYIFTRSOEQODKC-IAGOWNOFSA-N 480.591 0.371 0 10 JCAE NC(=O)C[C@@H]1CCCN(c2nnc(CNC(=O)c3cccs3)n2CC(=O)NCC2CC2)C1 1620366582 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HSQOVWKJLGPQNR-HNNXBMFYSA-N 454.615 0.576 0 10 JCAE CN(C)S(=O)(=O)CCS(=O)(=O)N[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1 1668462511 CAQXENFGDNCCKR-CYBMUJFWSA-N 457.496 0.617 0 10 JCAE Cn1ccc(N2CCC[C@H](NC(=O)NC3CCN(S(=O)(=O)C(F)(F)F)CC3)C2=O)n1 1678084526 HJIKRIHWZKUPMP-LBPRGKRZSA-N 452.459 0.529 0 10 JCAE CC(C)[C@@H](Cn1c(-c2ccccn2)nnc1N1CCN(S(C)(=O)=O)CC1)N1CCOCC1 1691582562 FHCLIYNFDIFWOZ-LJQANCHMSA-N 463.608 0.779 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CCC3)CC2)n1CCN1CCOCC1(C)C 1692793437 HMYUISLXPIBIGF-KRWDZBQOSA-N 469.656 0.674 0 10 JCAE CC1(C)CN(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CCC[C@H](S(C)(=O)=O)C2)CCO1 1692870928 FNJAFVGTHJPGHX-HOTGVXAUSA-N 454.597 0.353 0 10 JCAE C[C@@]1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(CC(N)=O)CC2)CCCS1 1692876241 DMXRRHDZZNQMHH-UZLBHIALSA-N 486.664 0.989 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc(CN3CCCC3=O)n2Cc2cnn(C)c2C)CC1 1694222842 DSCHOMVGFBIKDC-QGZVFWFLSA-N 471.610 0.527 0 10 JCAE CN(Cc1cccc(F)c1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ncn(C)n1 1696692218 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0.038 0 10 JCAE CC(C)c1nnc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1Cc1ccc(C(N)=O)cc1 1302697751 HVVSRYOOURCYCA-UHFFFAOYSA-N 467.534 0.015 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCC(N(C)S(C)(=O)=O)CC2)n1C[C@H]1COCCO1 1305754427 DQCJSEYOWPFADF-KRWDZBQOSA-N 472.612 0.472 0 10 JCAE CCc1ccccc1NC(=O)CN1CCN(c2nnc(C)n2CC2(O)CCS(=O)(=O)CC2)CC1 1305973095 ANGRGKIDLSRSBK-UHFFFAOYSA-N 490.630 0.849 0 10 JCAE CCCC(=O)N[C@H]1CCCN(c2nnc(C(=O)NC(C)C)n2C[C@@H]2CCN(S(C)(=O)=O)C2)C1 1306494717 DRIYJFPJOVHKBL-SJORKVTESA-N 483.639 0.583 0 10 JCAE CCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CNC(=O)c2cnn(C)c2)CC1 1307021322 CKUYGHSTJAZBRG-GOSISDBHSA-N 494.622 0.401 0 10 JCAE C[C@@H](O)C(=O)N1CCN(S(=O)(=O)CC2CCN(C(=O)OCc3ccccc3)CC2)CC1 1309367625 BEVVEQJOKFIELT-QGZVFWFLSA-N 453.561 0.890 0 10 JCAE CCCn1nc(-c2nnc(N3CCN(C)C(=O)[C@@H]3C)n2CC(=O)N(C)C)c2ccccc2c1=O 1313457868 ACOPPBAQRXLBSY-HNNXBMFYSA-N 466.546 0.820 0 10 JCAE CCCNC(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ncc(F)cn2)CC1 1313473185 BGCRXDIKBRNFDN-AWEZNQCLSA-N 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1564269120 AOOUZOAVNCAUDO-SFHVURJKSA-N 454.549 0.875 0 10 JCAE CC(C)(CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1COCC12OCCO2 1584780980 AIFUFTPBZSDBAO-GOSISDBHSA-N 454.545 0.853 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CC[C@@H](NS(C)(=O)=O)C2)cc1 1585859044 WYILUTLSXFBWMR-SJLPKXTDSA-N 457.574 0.583 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3C[C@H]3CC(F)(F)CO3)C[C@H]2C)CC1 1596267738 LRJYAPHMGHGIRU-KBAYOESNSA-N 483.564 0.829 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@@H]4CCS(=O)(=O)C4)n3CCCCCCO)C[C@H]2C)CC1 1596275068 CYYNJGLEVLDVDP-HMXCVIKNSA-N 496.678 0.722 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CCNS(C)(=O)=O)C[C@@H](c2ccsc2)O1 1612936699 AYHSWCBUQYSKLV-YUELXQCFSA-N 454.578 0.806 0 10 JCAE CC[C@@H](Cn1c(Cc2ccccc2F)nnc1N1CCN(C(=O)Cn2cnnn2)CC1)OC 1613646381 BEFPZXUPEKAVSC-KRWDZBQOSA-N 457.514 0.768 0 10 JCAE CCc1nnc(N2CCN(C[C@@H]3CN(C(C)C)CCO3)CC2)n1C[C@@H]1CC(=O)N(CCOC)C1 1614036054 AVRHHLCNNGRJTI-NHCUHLMSSA-N 477.654 0.567 0 10 JCAE CCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@@H](n1cnc3c1c(=O)n(C)c(=O)n3C)CO2 1615151919 SFDUAVSUYMXIEV-PONJGIIJSA-N 476.578 0.025 0 10 JCAE COC(=O)c1nnn([C@@H]2[C@H](OC)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2OC(C)=O)c1C(=O)OC 1615947643 HTANDDYDFLOORU-JSGVPSDTSA-N 491.453 0.810 0 10 JCAE CN(C)C(=O)Cn1c(-c2cc(Br)c[nH]2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1617607181 FQGCUDMFJIOLCT-GFCCVEGCSA-N 451.329 0.680 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(OC)c(OC)c3)n2CCNC(=O)C2CC2)CCO1 1618692656 FOWPTCUAJUAVIO-SFHVURJKSA-N 458.519 0.440 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2ccccc2F)nnc1N1CCO[C@H]([C@H]2CCCO2)C1 1618845511 GXYJFDJNAWNAPH-MSOLQXFVSA-N 453.540 0.941 0 10 JCAE COc1ccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC(S(C)(=O)=O)CC2)cc1O 1619282688 CSLYGHCXIVIYTC-HNNXBMFYSA-N 484.600 0.956 0 10 JCAE COCC1(C)CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1619630713 HPNZQTFSOUGRPF-HOTGVXAUSA-N 492.668 0.423 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC[C@H](C(N)=O)C3)n2C[C@@H]2CCCCS2)C1 1620171502 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Cc1cc(C)n(Cc2nnc(N(C)C3CCN(S(C)(=O)=O)CC3)n2C[C@@]2(O)CCSC2)n1 1693408762 IADZFHTYXUMQRJ-FQEVSTJZSA-N 483.664 0.868 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc(CN2CCCC2=O)n1CCS(=O)(=O)c1ccccc1 1693548996 ADHXUDWLKFRMES-MRXNPFEDSA-N 460.560 0.541 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(O)CCN(C(C)C)CC1 1694785476 FTEPFZZENPIGCV-DLBZAZTESA-N 468.624 0.130 0 10 JCAE CCC[C@](C)(O)Cn1c(N2CCN(C(=O)CN3CCOCC3)CC2)nnc1[C@@]1(OCC)CCOC1 1695046072 BQBACYWQYHWXQE-BJKOFHAPSA-N 494.637 0.462 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)n2C[C@@H](COC)OC)CCOC1 1696073325 AXBFUZJZTOQTPN-NPPFBWRTSA-N 467.567 0.419 0 10 JCAE CCOC1CC(O)(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(C)C)C(=O)C2)C1 1696194424 HPJWATCTIZEFEK-SHPPYHEDSA-N 472.612 0.123 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1CCN1CCSCC1 1696323097 AGCPEDDALGKGDU-SFHVURJKSA-N 451.641 0.606 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCS(=O)(=O)C2)C[C@@H](C)O1 1698458878 HTKHSLSTENXAJP-FGTMMUONSA-N 468.624 0.494 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CCNS(=O)(=O)[C@@H]1CCN(c2nnc(C(=O)NC(C)C)n2Cc2cccc(OC)c2)C1 1314002889 GGSLVFFGKFOTCY-QGZVFWFLSA-N 450.565 0.991 0 10 JCAE CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)c2ccc(C)s2)CC1 1314532862 FCDNJUYHNTXKCK-OAHLLOKOSA-N 480.616 0.996 0 10 JCAE CN(CCN1CCOCC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(F)(F)C1 1314873245 DNPSWHDDVNCLLO-IRXDYDNUSA-N 492.593 0.815 0 10 JCAE COC[C@H](Cn1c(Cc2cccnc2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1)OC 1315801872 FCOJAUCKZFKUET-VQTJNVASSA-N 494.618 0.556 0 10 JCAE CSC1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCCN(S(C)(=O)=O)CC2)CC1 1316397295 COBNMBMOEPHYQY-ZDUSSCGKSA-N 466.655 0.256 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNC(=O)OC(C)(C)C)C1 1359355843 BSQVOGLZBCHMFC-GDBMZVCRSA-N 487.627 0.718 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(Cc3cccnc3)n2C[C@H](N2CCOCC2)C(F)(F)F)CCO1 1359450920 HJJZYZWZYAJYEF-OALUTQOASA-N 497.522 0.868 0 10 JCAE COc1ccc(C(=O)N2CC[C@@H](OCCN3CCOCC3)C2)cc1S(=O)(=O)NC(C)C 1445650606 ADUCQJKKDOSGGZ-GOSISDBHSA-N 455.577 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0.319 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2csc(COC)n2)C1 1503722678 HRPVAPPEARCMQJ-KZULUSFZSA-N 471.609 0.502 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC2CCC(OC)CC2)CCO1 1503777193 FZBTVOKXVYJYIT-IKJBURDNSA-N 469.608 0.727 0 10 JCAE COc1ccc(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N(C)C[C@@H]2C)cc1 1504237207 FSTSWBDRQDQGTG-LSDHHAIUSA-N 450.565 0.807 0 10 JCAE COc1ccc(OCc2nnc(N3CCN(S(C)(=O)=O)CC3)n2C[C@@]2(OC)CCOC2)cc1 1504310773 AEJCEUNHFLEQGF-NRFANRHFSA-N 481.575 0.753 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc([C@H](C)NS(C)(=O)=O)n3CC(C)(C)O)C[C@H]2C)CC1 1508230138 DCNHUYCIUBYQLY-SOLBZPMBSA-N 485.655 0.038 0 10 JCAE CC(=O)N1CCN(CCn2c([C@@H]3CCCOC3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)CC1 1508277202 FJWIAFGWYFECQE-VQTJNVASSA-N 497.666 0.102 0 10 JCAE CC(C)(C)Cc1nnc(N2CCC[C@@H](C(=O)NC3CC3)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1508574403 ASQOEQHLOILNFZ-QVKFZJNVSA-N 453.609 0.911 0 10 JCAE CC(C)(C)OC(=O)NCCn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCNC(=O)C1 1508669502 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CC(C)(C)OC(=O)N1CCC[C@H]1CN(CCO)C(=O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2332880953 BJRVUJJMSOBADK-QAETUUGQSA-N 473.567 0.548 0 10 JCAE CC(C)(C)OC(=O)N1CC(c2nc(NC(=O)[C@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)n[nH]2)C1 2332885534 RIWYUEUUXCUKIX-XQQFMLRXSA-N 468.511 0.419 0 10 JCAE CC(C)(C)OC(=O)N1C[C@](C(=O)O)(N2C[C@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C2)C12CCC2 2376055787 KNAUYCUMIMIRMI-HNYWDRBLSA-N 478.468 0.838 0 10 JCAE CC(C)(C)OC(=O)N1CC([C@@H]2C(=O)NCCN2C(=O)[C@@H](F)C2(O)CN(C(=O)OC(C)(C)C)C2)C1 2379889297 DHVXDAOLFKGNDO-HUUCEWRRSA-N 486.541 0.500 0 10 JCAE O=C(NCCS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(N2C(=O)CCC2=O)cc1 10591349 KGMPFXFYNOFIJM-UHFFFAOYSA-N 488.522 0.451 0 10 JCAE CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(c2ncccn2)CC1 17299648 IBTSLXZPBKFOLX-MRXNPFEDSA-N 460.585 0.986 0 10 JCAE CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCCN1CCN(C)CC1 21023208 URPGGFPEKVUMKV-QFIPXVFZSA-N 477.631 0.502 0 10 JCAE 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481.619 0.563 0 10 JCAE NC(=O)[C@H]1CCCN(Cc2cccc(CNC(=O)NCCCN3CCCS3(=O)=O)c2)C1 594813981 IZVJZQNQJIYYTH-IBGZPJMESA-N 451.593 0.609 0 10 JCAE CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCN(C)C)CCC(=O)NCC(=O)N1 643571001 QOXMQSKSSXLTKX-RBUKOAKNSA-N 475.590 0.283 0 10 JCAE COc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cn3nc(C)cc3C)CC2)cc1 753925877 OANMQRGKSUSQPO-UHFFFAOYSA-N 450.517 0.585 0 10 JCAE O=C(N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)c1cn(-c2cccc(C(F)(F)F)c2)nn1 1136561151 HZAQYRLEDVCXCD-HOTGVXAUSA-N 459.450 0.514 0 10 JCAE CC1(CNC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccc(Cl)cc2)OCCO1 1137654619 BRNRTEXPARYQPR-AWEZNQCLSA-N 454.954 0.301 0 10 JCAE CN(C)[C@H]1[C@@H]2CN(C(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C/c3ccccc3)C[C@@H]21 1140718180 BKVPQQREXWMLQN-GPEUBIABSA-N 455.602 0.398 0 10 JCAE CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)N2CCOC[C@H]2c2c(C)n[nH]c2C)s1 1151266949 CZGFBSFFXPJMFJ-HNNXBMFYSA-N 455.562 0.603 0 10 JCAE CCCS(=O)(=O)Nc1ccc(S(=O)(=O)N(C)C[C@@H](O)CN2CCOCC2)cc1F 1187841667 BAMXFUCBFNEXHO-CQSZACIVSA-N 453.558 0.291 0 10 JCAE O=C1COc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)CC4CCOCC4)CC3)cc2N1 1209610906 BGQZPSKLUWZGDN-UHFFFAOYSA-N 459.546 0.080 0 10 JCAE CN([C@@H](c1ccc(Cl)cc1)c1cnccn1)S(=O)(=O)N1CCN(S(C)(=O)=O)CC1 1210592970 CJOCADKFGFXMAX-KRWDZBQOSA-N 459.981 0.973 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(C(=O)NC2CCN(C(=O)c3ccco3)CC2)CC1 1222874222 BSEOIHCDBKIAKJ-UHFFFAOYSA-N 456.565 0.966 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)[C@H](C)[C@@H](C)S(C)(=O)=O)n1C[C@@H]1CCCCS1(=O)=O 1288026322 DSJZNVDSENMRSK-KFWWJZLASA-N 463.626 0.641 0 10 JCAE CC(C)OCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](CN(C)S(C)(=O)=O)C1 1288400916 AWFQIZWIKKZIBJ-SJORKVTESA-N 477.653 0.713 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCN(CC(=O)N3CCCC3)CC2)n1CC1(O)CCCC1 1288851217 CUFKXCFSKASLEF-SFHVURJKSA-N 497.666 0.328 0 10 JCAE CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1ccncc1)[C@@H]1CCS(=O)(=O)C1 1295215394 DLZWQDAKIYSBPN-QZTJIDSGSA-N 498.631 0.262 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc(-c3cnn(C)c3)n2CCN2CCCS2(=O)=O)CC1 1295345574 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1299795254 DGFLHZPFTMNCPR-ZQIUZPCESA-N 484.545 0.767 0 10 JCAE CC(=O)N1CCN(c2nnc(Cn3nc(C)cc3C)n2CCCNS(C)(=O)=O)[C@H](C)C1 1301749953 NFDFBSMOPUEVAT-MRXNPFEDSA-N 452.585 0.136 0 10 JCAE COCCN1C[C@@H](Cn2c(-c3cnn(C)c3)nnc2N2CCC(CCC(N)=O)CC2)CC1=O 1301863316 GJCZWBFCRJXJMF-KRWDZBQOSA-N 458.567 0.655 0 10 JCAE COCCN1CCN(c2nnc(Cn3nc(C)cc3C)n2CCCN2CCCCC2=O)CC1=O 1301926246 CJKRUUNSJGFMFV-UHFFFAOYSA-N 472.594 0.837 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCSCC3)n2CCCN2CCC(O)CC2)C1 1302483526 HFHNYZPYJGWHRQ-QGZVFWFLSA-N 474.653 0.011 0 10 JCAE C[S@](=O)C1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(F)(F)C2)CC1 1302508105 HAEWZSOGWQWCEZ-JNFKXCBWSA-N 453.537 0.368 0 10 JCAE C[C@H]1CN(c2nnc(CCc3ccccc3)n2CCNC(=O)c2cc[nH]n2)CCN1S(C)(=O)=O 1302896664 FWZIWJFRPFYZBW-KRWDZBQOSA-N 486.602 0.687 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](C(F)(F)F)C2)n1CCNS(C)(=O)=O 1303844575 HRLKNXRFROOINZ-MNOVXSKESA-N 462.520 0.216 0 10 JCAE CC[C@H](C)N(C)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(=O)NC)CC1 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C[C@]1(CNS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)CCCS(=O)(=O)C1 2286054103 ZMWAXENJSWHJTH-CRAIPNDOSA-N 462.546 0.500 0 10 JCAE C[C@H]1N(C(=O)OC(C)(C)C)C[C@]1(C(=O)O)N1C[C@@H](NC(=O)C(F)(F)F)C[C@H](C(N)=O)C1 2324351253 RSKWPRXDGKCEDD-GKQUOAKQSA-N 452.430 0.303 0 10 JCAE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](CC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2O)C1 2331466239 VOBMWTOKPZYSHH-ARFHVFGLSA-N 491.607 0.897 0 10 JCAE CC(C)(C)OC(=O)NC[C@H]1C[C@H](CNC(=O)[C@@H]2[C@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)CO1 2332909316 IMGYCYCZTDZOOI-OVYGPGRDSA-N 473.567 0.764 0 10 JCAE CO[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2333603682 JUSNUKMZERXEOF-OVYGPGRDSA-N 473.567 0.858 0 10 JCAE O=C(CN1CCN(Cc2ccc(Cl)s2)CC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 23260379 QLYOWRJJKFNNLQ-INIZCTEOSA-N 461.053 0.850 0 10 JCAE CC(C)NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)N[C@@H]2CCCNC2=O)C1 25428223 YPBCWZBNQGGHMU-SJORKVTESA-N 469.539 0.013 0 10 JCAE biogenic COc1ccc2c(c1)N1CCN(CC(=O)N3CCOCC3)C[C@@H]1[C@H](C(=O)N1CCOCC1)C2 35872082 FYQPGIUNWDMADC-IFMALSPDSA-N 458.559 0.076 0 10 JCAE O=S1(=O)C=C[C@H](NC(=S)NCCCCCCNC(=S)N[C@H]2C=CS(=O)(=O)C2)C1 40167891 LYUDVNHIZQTQPW-KBPBESRZSA-N 466.676 0.096 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NC[C@H]1COCCO1)C(=O)[C@H]1CCCCN21 106348559 YUXZETJMQWYNND-FXAWDEMLSA-N 494.614 0.954 0 10 JCAE COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCN2C(=O)CSC2=O)cc1OC 170577445 BPOLUZVNSIYUMW-ZDUSSCGKSA-N 457.530 0.669 0 10 JCAE COc1ccc(CCN2C[C@@H](C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)CC2=O)cc1OC 493602076 AANNFVWZQWWCTK-FQEVSTJZSA-N 488.585 0.098 0 10 JCAE O=C1CN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Br)cnc3O)c2)CCN1 518712509 CKBNMSOKMMFOTR-UHFFFAOYSA-N 455.290 0.923 0 10 JCAE COCCN1[C@@H]2CCN(C(=O)Nc3ccccc3)C[C@@]2(C(=O)N2CCOCC2)CCS1(=O)=O 581814229 JFSRBEVGGWENEP-KNQAVFIVSA-N 480.587 0.820 0 10 JCAE CN(C)C(=O)[C@H]1CCCN1CCCNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 591390597 AKGLOOHFWQYWBX-LJQANCHMSA-N 452.577 0.380 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C(N)=O)c3)CC2)cc1 615145139 QECIZNUOIGISTR-UHFFFAOYSA-N 451.526 0.683 0 10 JCAE O=C(Cn1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)nn1)N[C@@H](CO)C(=O)O 757266344 BVNMWZPIORAKEQ-FQEVSTJZSA-N 465.466 0.879 0 10 JCAE CC(=O)NC1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CCn2cncn2)CC1 1286915811 BLRWFTIXMPSQMH-UHFFFAOYSA-N 458.548 0.745 0 10 JCAE CC(C)C(=O)NCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)c2ccc(O)cc2)CC1 1287137575 GRRHCLAWEKKFFB-GOSISDBHSA-N 469.546 0.669 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(N3CCCNC3=O)CC2)n1CCNC(=O)C(C)(C)C 1288105548 BFRXCBSYVXLGKA-UHFFFAOYSA-N 462.599 0.963 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN([C@@H](C)C(=O)NC3CC3)CC2)n1C[C@]1(O)CCSC1 1288152469 CJNGKJMJINPIKH-YCRPNKLZSA-N 465.624 0.073 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc(-c2ccc3c(c2)OCO3)n1C[C@@H]1CCS(=O)(=O)C1 1288724489 AWAJFOSWEKQRAN-KBPBESRZSA-N 470.573 0.978 0 10 JCAE Cc1cc(C)n(Cc2nnc(N(C)CCS(C)(=O)=O)n2C[C@H](C(C)C)N2CCOCC2)n1 1290612013 ACLDUBRCNAGZBZ-LJQANCHMSA-N 467.640 0.977 0 10 JCAE CC[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](N2CCN(CC)CC2)C1)N1CCCC1 1292171754 HMAUKZKWHSVGJK-NJDAHSKKSA-N 496.726 0.979 0 10 JCAE CCC[C@@](C)(O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCc2nn(C)c(=O)cc2C1 1293796563 HVWJZZGYPVLEKW-BFUOFWGJSA-N 453.569 0.096 0 10 JCAE CCOc1ncccc1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)C)CC1 1296900632 BQPKNXBPUSGLOF-LJQANCHMSA-N 493.634 0.983 0 10 JCAE CN(Cc1nc(O)c2ccccc2n1)c1nnc([C@@H]2CCOC2)n1CCS(=O)(=O)N(C)C 1298439667 HXUGTORLFIQNGD-CQSZACIVSA-N 461.548 0.959 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)NCCc2ccccc2)C1 1301813895 CRWNIGUVLOIZOT-APWZRJJASA-N 491.618 0.352 0 10 JCAE CC(C)(C)Cc1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1C[C@@H]1CCCN1CCCO 1302165105 FKRFROQXNJLKBB-NRFANRHFSA-N 491.681 0.694 0 10 JCAE O=C(NCC(F)(F)F)[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2CCCO2)C1 1303085694 FOLJBBMVLUYKKY-MELADBBJSA-N 465.498 0.864 0 10 JCAE CC(C)CN1CCO[C@@H](Cn2c([C@H]3CCC(=O)N3)nnc2N2CCCN(S(C)(=O)=O)CC2)C1 1303204055 FEQSPTZEROQHDU-QZTJIDSGSA-N 483.639 0.058 0 10 JCAE C[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(N)=O)C1)Oc1ccccc1 1303721736 HNMQEJTVKXWLRC-NUJGCVRESA-N 478.575 0.390 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H](N3CCCS3(=O)=O)C2)n1C[C@H](C)CN1CCOCC1 1303753927 FSMDAVDCNXHYGL-MOPGFXCFSA-N 497.666 0.389 0 10 JCAE Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)NCc3ccccc3CS(C)(=O)=O)ccc21 1306742554 HSGYETIPNDHJRU-UHFFFAOYSA-N 459.528 0.852 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(C3CCCC3)n2CCS(=O)(=O)N(C)C)CC1 1313702167 AMDURULJAUGHPN-UHFFFAOYSA-N 469.656 0.818 0 10 JCAE CCn1cnnc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](O)(c2ccc(C)cc2)C1 1313852134 CGVRLYCXSUZZTG-KKSFZXQISA-N 474.591 0.954 0 10 JCAE CCOC1CC(O)(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2C[C@H](C)O[C@H](C)C2)C1 1314260547 AFODYQIFLGZLKM-CEFRRICQSA-N 473.596 0.155 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2C[C@H]2COCCO2)C1 1314963758 BEKPNRQQIPQJTF-KKSFZXQISA-N 463.560 0.726 0 10 JCAE CC(C)NC(=O)c1nnc(N2C[C@H](C)O[C@@]3(CCO[C@@H]3C)C2)n1CCCN1CCOCC1 1360187514 CVIOGTTXSNIGSR-SVMVAKDDSA-N 450.584 0.911 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCOC[C@H]2C)n1CCOc1ccc(S(C)(=O)=O)cc1 1360719420 GJYPVPDDMDGKCW-HUUCEWRRSA-N 487.604 0.596 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H]2CCN(C(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)[C@@H]2C1 1451402831 AEQMCCUOKGYBSV-OFQRWUPVSA-N 454.549 0.620 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N[C@@H]3CCN(C(N)=O)C3)CC2=O)cc1 1464899756 DYHNMBQFDGFXIW-HUUCEWRRSA-N 451.549 0.339 0 10 JCAE C[C@@H]1CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](N1CCOCC1)C(F)(F)F 1493831173 GSHLUEJOPNXKNL-BZUAXINKSA-N 496.556 0.863 0 10 JCAE CCc1nc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC[C@@H](C(N)=O)C2)cs1 1498302726 ANAKWPCIKKEHLU-QWHCGFSZSA-N 455.610 0.852 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(COC)CCOCC2)CC1 1501782842 CFCBKLMTMVBILY-IBGZPJMESA-N 491.637 0.663 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(-c3cccc(C)n3)n2CCC(=O)N2CCOCC2)CC1 1501903641 DLTSTJNRAHKOAW-UHFFFAOYSA-N 498.632 0.888 0 10 JCAE CCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)C[C@H]1C 1502317309 FCTITOPJTLNOMU-IAGOWNOFSA-N 476.607 0.737 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@H](NC(C)=O)C3)n2CC2(CS(C)(=O)=O)CC2)CCOC1 1502692274 BMRWZRQDROSNMQ-LAUBAEHRSA-N 469.608 0.860 0 10 JCAE CN(C)C(=O)CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](CN(C)S(C)(=O)=O)C1 1503363425 HMJSVVHOGNYMHP-HZPDHXFCSA-N 469.612 0.205 0 10 JCAE CN(c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 1503412344 FLYGWWWYCPCKJM-DLBZAZTESA-N 483.616 0.998 0 10 JCAE CN(CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1)CC(F)(F)F 1503594662 HBMINJHWDXUDMB-HUUCEWRRSA-N 495.572 0.879 0 10 JCAE COc1cc(C)ccc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](C)(C(N)=O)C1 1504063248 DYGXPFFEQDLGGB-VBKZILBWSA-N 450.565 0.955 0 10 JCAE CC(=O)Nc1ccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(S(C)(=O)=O)CC2)cc1 1508298942 FFSQHDIGLSHVAL-QGZVFWFLSA-N 496.615 0.269 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCc1ccc(S(C)(=O)=O)cc1 1509733857 DCMJRLMUMIFNHU-KRWDZBQOSA-N 497.643 0.787 0 10 JCAE Cc1nnc(N2CCN(c3ncccc3C(N)=O)CC2)n1CCCN1CCC[C@@H]1C(=O)N(C)C 1511886071 FVJXVFIEPHDAPZ-LJQANCHMSA-N 469.594 0.350 0 10 JCAE CCN(C)C(=O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1515281228 BWKUIOHTNFDLFD-KRWDZBQOSA-N 478.575 0.168 0 10 JCAE CN(C(=O)c1sccc1S(=O)(=O)N1CCSCC1)[C@@H]1CCN(S(C)(=O)=O)C1 1526591797 GXDHKTMJQCWXCV-GFCCVEGCSA-N 453.633 0.592 0 10 JCAE CN(CC(=O)NCc1ccc(N(C)S(C)(=O)=O)cc1)C1=NS(=O)(=O)c2ccccc21 1537424850 GZAZSCAYDWUNII-UHFFFAOYSA-N 450.542 0.780 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(C4CC4)n3CCS(=O)(=O)N(C)C)C[C@H]2C)CC1 1540972220 DYRWIIBQMDVNHE-APWZRJJASA-N 467.640 0.426 0 10 JCAE CC(C)(C)Cc1nnc(N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)n1CCNS(C)(=O)=O 1541180350 CDRNVJMYWIREBS-INIZCTEOSA-N 492.668 0.047 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC3(CCN(C)C3=O)CC2)n1CC1(S(C)(=O)=O)CCC1 1541661449 FYWJOMWBRZPMAV-UHFFFAOYSA-N 466.608 0.832 0 10 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452.606 0.871 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(COc3ccccc3F)n2CC2([S@@](C)=O)CC2)CCO1 1554452777 AECFKWZFDLNZRT-RKXCMPKHSA-N 451.524 0.859 0 10 JCAE CO[C@@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CCNS(C)(=O)=O)c1ccc(F)cc1 1554656820 GZDVKLZKWIQKKA-WBVHZDCISA-N 489.595 0.692 0 10 JCAE COC[C@@H](Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C[C@@H]2CCCO2)CC1)OC 1555247764 AEHPIVIVFGHHSE-ZWKOTPCHSA-N 459.551 0.888 0 10 JCAE COCCN1C[C@H](Cn2c(-c3ccccc3OC)nnc2N2CCO[C@@H](CNC(C)=O)C2)CC1=O 1555574222 DSOSXIQGLHQFSX-MOPGFXCFSA-N 486.573 0.790 0 10 JCAE CS(=O)(=O)N1CCN(c2nnc(C(=O)NCc3ccc(Cl)cc3)n2C[C@@H]2COCCO2)CC1 1555810194 AKEKHCSJXXXLOW-QGZVFWFLSA-N 498.993 0.359 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC(CCCO)CC3)n2CCN2CCCC2)C1 1555812246 BPYRQANNANRDFZ-LJQANCHMSA-N 470.640 0.696 0 10 JCAE C[C@@H](CN1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1)c1ccc(S(C)(=O)=O)cc1 1560641507 GKHDIVYGPRREDQ-FUHWJXTLSA-N 457.618 0.115 0 10 JCAE COCC(COC)N1CCN(C(=O)N[C@@H]2CCN(c3sccc3C(=O)OC)C2=O)CC1 1564260987 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10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(=O)NC(C)C)n3CCNC(=O)C(C)C)C[C@@H]2C)CC1 1286888413 YPTHJVRTFCNETO-HKUYNNGSSA-N 476.626 0.177 0 10 JCAE CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(N2CCS(=O)(=O)CC2)n1CC(=O)NCC(F)F 1287053092 HGGOHELWFKROQZ-ZDUSSCGKSA-N 492.549 0.966 0 10 JCAE CC(C)[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2CCS(=O)(=O)CC2)CCO1 1287286643 HHQSORCNWFNSJG-DLBZAZTESA-N 460.622 0.866 0 10 JCAE C[C@H](CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N(C)C)CC1)N1CCCCC1 1288565160 HOWHUAJSUKTQTC-MOPGFXCFSA-N 460.627 0.704 0 10 JCAE Cc1ccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCNC(=O)C2)c(O[C@H]2CCOC2)c1 1289661114 CFKYTEAYFZEASA-WBVHZDCISA-N 478.575 0.349 0 10 JCAE Cc1nccnc1CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSC[C@H]1C 1290535461 GQZAAGCEJSSDCA-PBHICJAKSA-N 467.621 0.894 0 10 JCAE Cc1noc(C)c1S(=O)(=O)NC1(C(=O)NC2CCN(CC(=O)N(C)C)CC2)CCCC1 1292919601 GEFTVUMYTIRZGT-UHFFFAOYSA-N 455.581 0.551 0 10 JCAE CC[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCOC2=O)C1 1293482593 DIHDOOYLNICMPB-HOTGVXAUSA-N 456.569 0.690 0 10 JCAE CCn1cc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@H](OC)C2)cn1 1295926832 CTEGSTGWBJNSKA-DLBZAZTESA-N 453.569 0.491 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CC2(O)CCCC2)CC1 1296281380 BRUOFLHULMXKGH-UHFFFAOYSA-N 456.551 0.489 0 10 JCAE CCO[C@@]1(c2nnc(N3CCCN(C(=O)C(C)C)CC3)n2CC(=O)N2CCOCC2)CCOC1 1296637266 AEWBPMQAKLBKOI-QHCPKHFHSA-N 478.594 0.484 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CC(F)(F)F)CC3)n2CCS(=O)(=O)N(C)C)CCOC1 1296656034 DFQNILNWRJYBCU-KRWDZBQOSA-N 484.545 0.506 0 10 JCAE CCOC1CC(Cn2c(-c3cnn(C)c3)nnc2N(C)CC(=O)NC(C)C)(N2CCOCC2)C1 1296917401 CKCBKYJKKYXQKM-UHFFFAOYSA-N 474.610 0.909 0 10 JCAE CCOC1CC(O)(Cn2c(C(=O)NC(C)C)nnc2N2CCN([C@H](C)C(=O)N3CCCC3)CC2)C1 1296951611 DTLRJDYMFPCMGS-JNDNBTNTSA-N 491.637 0.479 0 10 JCAE CCS(=O)(=O)CCn1c(CNC(=O)c2cccs2)nnc1N1CCCN(C(C)=O)CC1 1297715432 HHTRSHFEHWXOMT-UHFFFAOYSA-N 468.605 0.763 0 10 JCAE Cn1cc(Nc2nnc(C(=O)NCc3ccc(Cl)cc3)n2CCNS(C)(=O)=O)cn1 1298833175 AJOFFNFIIZYPRD-UHFFFAOYSA-N 452.928 0.888 0 10 JCAE COC(=O)[C@@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(S(C)(=O)=O)CCCC2)C1 1299338764 GSBBCXSFBLZMKR-CVEARBPZSA-N 488.632 0.927 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc(Cn3nc(C)cc3C)n2CCNS(C)(=O)=O)CC1 1301641042 BEWYXVFKCCRWBY-UHFFFAOYSA-N 452.585 0.136 0 10 JCAE C[C@@H](CN1CCOCC1)Cn1c(Cc2ccncc2)nnc1N1CCC(NS(C)(=O)=O)CC1 1303761942 HCFPTKSEAXSBNG-SFHVURJKSA-N 477.635 0.750 0 10 JCAE Cc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@H](C(N)=O)C2)s1 1304355422 BPPUMQDUQASLEY-HIFRSBDPSA-N 454.578 0.341 0 10 JCAE Cc1noc(C)c1CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N(C)C[C@@H]1C 1304877990 FKHIYICEHHGTFG-SUMWQHHRSA-N 481.579 0.125 0 10 JCAE CC(C)[C@H](NC(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1)c1ccc2c(c1)OCCO2 1311545807 BXZSSLOUGNGBHE-FQEVSTJZSA-N 458.519 0.827 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@H]2CCOC[C@@H]2OC)C1 1314001050 CAISBJZWKQPZQK-UAGQMJEPSA-N 453.569 0.248 0 10 JCAE CCS(=O)(=O)C1CCN(c2nnc(Cc3cccnc3)n2CCNC(=O)c2cc[nH]n2)CC1 1314511077 HBTGALOKEVQHCH-UHFFFAOYSA-N 472.575 0.821 0 10 JCAE CCS(=O)(=O)NCCn1c(COc2cccc(C)c2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1314562142 GYKFKIKXEVSGSY-KRWDZBQOSA-N 471.605 0.728 0 10 JCAE CN(CCn1cccn1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCc1cccc(C(N)=O)c1 1314869285 GPMKATYZGPTEBH-GOSISDBHSA-N 457.560 0.855 0 10 JCAE CNC(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(c2nccs2)CC1 1315048272 CXONGECZFDCUQC-HNNXBMFYSA-N 483.620 0.588 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cccc(Br)c2)nnc1N1CC[C@@](C)(C(N)=O)C1 1315062275 CAOBYUZNRAGYOH-QGZVFWFLSA-N 471.381 0.959 0 10 JCAE COc1ccccc1N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)NCC2CC2)CC1 1315642212 ALPXQMBWDORKMR-MRXNPFEDSA-N 491.618 0.750 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(F)cn2)C[C@H]1C 1316132443 GFMSAOXGPHCUEL-APWZRJJASA-N 497.597 0.350 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(C(N)=O)nc2)C[C@@H](C)O1 1316502722 GVKBDUMUARZCGN-DAYGRLMNSA-N 456.551 0.317 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCC[C@]3(CCOC3)O2)CC1 1359374017 PQKYGVNAJSSEJO-DJPFJPOOSA-N 484.623 0.675 0 10 JCAE CC(C)C[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)NC[C@H]2C1)N(C)C 1359768824 GBEKMHGXDSITOJ-ZACQAIPSSA-N 453.613 0.370 0 10 JCAE C[C@H](CC(N)=O)N(C)c1nnc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1CC(=O)N1CCOCC1 1360490355 FNIHVZQITBBENT-IAGOWNOFSA-N 493.609 0.952 0 10 JCAE Cc1ccoc1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](C)(C(N)=O)C1 1360970073 FDNILYLCRWTPPZ-KXBFYZLASA-N 452.537 0.262 0 10 JCAE Cc1ccc(C(=O)NCCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCn3nc(C)nc3C2)cc1 1361119494 BJACXEDZZABFQS-HNNXBMFYSA-N 487.590 0.547 0 10 JCAE C[C@@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)CN1CCN(S(C)(=O)=O)CC1 1443039303 AMJKAXCGGGZYLM-KRWDZBQOSA-N 451.593 0.697 0 10 JCAE CC(=O)N/C(=C/c1cccs1)C(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 1464119157 DXTJRUZZGKDAAV-GWZPGNJDSA-N 456.590 0.723 0 10 JCAE Cc1ccc(NC(=O)CN2CCN(C(=O)[C@@H]3CCCN3C)CC2)cc1S(=O)(=O)N(C)C 1473295970 HAPRMKQSQKRMBP-SFHVURJKSA-N 451.593 0.422 0 10 JCAE CC(=O)Nc1cc(NC(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)ccc1C 1475952835 AWXIJOYFSSFJDH-MRXNPFEDSA-N 458.562 0.620 0 10 JCAE CN1CCN(CCNC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1(C)C 1476133334 DTCXHIWWRDBYED-UHFFFAOYSA-N 453.613 0.311 0 10 JCAE Cc1cccc(OCc2nnc(N3CCC[C@@H](S(C)(=O)=O)C3)n2C[C@@]2(O)CCS(=O)(=O)C2)c1 1492545054 DWQLYQKRNBCVET-NQIIRXRSSA-N 498.627 0.729 0 10 JCAE CC[C@@H](C)N(C)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)NC(C)C)CC1 1496162219 DTVFVILNSBIDKX-MOPGFXCFSA-N 483.683 0.557 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN3C(=O)N(C)C[C@H]3C2)n1CC(=O)NCC(F)F 1497073615 DRIYWQYDGIXBLU-ZDUSSCGKSA-N 456.498 0.134 0 10 JCAE CC[C@@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1cnn(CC)c1)OC 1497325789 CFNKDQHEOZUKHL-IRXDYDNUSA-N 455.585 0.889 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCC[C@@H]2C)CCO1 1499747754 GRZVEOIJUQHTHC-CLWJZODNSA-N 457.597 0.777 0 10 JCAE CCN(c1nnc(Cc2cccnc2)n1CC(=O)NCC(F)(F)F)[C@@H]1CCS(=O)(=O)C1 1501639747 HGXSTRASJMEMSS-CQSZACIVSA-N 460.482 0.956 0 10 JCAE CCN(C[C@@H]1CCCO1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cc(C)nn1C 1502132895 AIQKDOKQROGUHE-ZWKOTPCHSA-N 467.596 0.707 0 10 JCAE CN(C)C(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC(Oc2ccnc(C(N)=O)c2)CC1 1503366853 GWMXKVUGVPSDQX-UHFFFAOYSA-N 484.561 0.421 0 10 JCAE CNC(=O)C(C)(C)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1503687727 HQHIZXOLZORALW-KRWDZBQOSA-N 474.610 0.029 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCCCO2)nnc1N1CCN(CC(=O)N2CCCC[C@H]2C)CC1 1503834591 AJAKKFKRFSWGMQ-MOPGFXCFSA-N 497.666 0.592 0 10 JCAE COC[C@H](Cn1c([C@H]2CCCCO2)nnc1N1CCN(C(=O)CN2CCCC2)CC1)OC 1504585034 GEMSFRYJHACQRM-RBUKOAKNSA-N 450.584 0.926 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2cccc(C)n2)CCO1 1504726592 GZGIIDNSPXVAGC-OALUTQOASA-N 480.591 0.409 0 10 JCAE CS(=O)(=O)NC[C@H]1CCCN(c2nnc(-c3cnccn3)n2C[C@]2(O)CCSC2)C1 1505142051 ADGNPVUUYWFHEZ-RDTXWAMCSA-N 453.594 0.369 0 10 JCAE CS(=O)(=O)NCCn1c(Cc2ccccn2)nnc1N1CCN(C(=O)c2ccc(F)cc2)CC1 1505145775 GNFXFGDOUWFJCJ-UHFFFAOYSA-N 487.561 0.915 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c(-c3cnccn3)nnc2N2CCC(N(C)S(C)(=O)=O)CC2)C1 1508208726 GQAWOQWRNSPLID-QGZVFWFLSA-N 476.607 0.854 0 10 JCAE CC(C)(C)C(=O)N[C@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)C2CC2)C1 1508445405 FRSIMVPWUXLMHT-SJORKVTESA-N 480.635 0.838 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCS(C)(=O)=O)n1Cc1cn(C)nc1-c1ccccc1 1510183090 IEVFAKOLZJXAPO-HNNXBMFYSA-N 495.631 0.818 0 10 JCAE CC(C)N(C)CCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](N2CCCC2=O)C1 1510191476 GOIXBWXRLZKHQR-DLBZAZTESA-N 455.629 0.820 0 10 JCAE CC[C@H](C)c1nnc(N2CCN3C(=O)N(C)C[C@@H]3C2)n1CCNS(=O)(=O)Cc1ccon1 1513052406 AVPUHQYXYPIDQU-GOEBONIOSA-N 466.568 0.455 0 10 JCAE CCn1cnnc1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)CC[C@@H]1C 1515794443 AORYXLMCPHWCEO-PMPSAXMXSA-N 452.585 0.896 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(CO)CC3)n2C[C@H]2CCCN2S(C)(=O)=O)CCOC1 1516180652 DPHMLJOOLAIGDW-YLJYHZDGSA-N 457.597 0.563 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CCOC)C(=O)C3)n2C[C@@H]2CCCCS2(=O)=O)CCOC1 1516221595 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CC[C@@H]1[C@H](C)CCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN(C)CCOC 1765033849 HVWDKXBLHVADBZ-KURKYZTESA-N 458.629 0.814 0 10 JCAE CCN(CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)[C@H]1C)C(C)C 1765258941 CHQQNDOZBDGFBL-IAGOWNOFSA-N 471.628 0.008 0 10 JCAE CCCC(=O)N[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)OC)C1 1765388817 DKQQUEVONVCNMN-BBWFWOEESA-N 472.612 0.531 0 10 JCAE CCS(=O)(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1766641793 GZGGWTYWVBPYPB-HNNXBMFYSA-N 473.621 0.239 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCc1ccc(O)cc1 1767008206 FZGGUKOFYFWWBI-QGZVFWFLSA-N 463.560 0.424 0 10 JCAE CN(Cc1cccc(C(N)=O)c1)c1nnc(CNC(=O)c2cccs2)n1CC(=O)N1CCOCC1 1767092074 AFPPKSYPWZCFQL-UHFFFAOYSA-N 497.581 0.864 0 10 JCAE CN(Cc1ccccn1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(O)CCS(=O)(=O)CC1 1767117492 DWGDFLQYUQWTEJ-HNNXBMFYSA-N 469.589 0.151 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@](C)(C(=O)NC)C3)n2C[C@H]2CCCN2CCCO)CCOC1 1767428342 FASRQOHPDDCNHJ-YFXJRYMSSA-N 464.611 0.739 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)SC)C1 1767661920 FHDNGGTZOVNABZ-RBSFLKMASA-N 460.626 0.325 0 10 JCAE CCS(=O)(=O)C[C@@H](C)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1CCS(=O)(=O)CC1 1768221130 AWWDDLCSTIELMS-ZBFHGGJFSA-N 496.677 0.264 0 10 JCAE CN(C)C(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](Cc2ccc(F)cc2)C1 1768457601 CJTKVVFCUNVRJH-HKUYNNGSSA-N 494.593 0.907 0 10 JCAE COc1ccc(-c2nnc(N3CCO[C@H](CNC(C)=O)C3)n2C[C@]2(O)CCO[C@H]2C)cc1OC 1768534136 HSTXSYKQQJJHQT-TUVUNVSASA-N 475.546 0.844 0 10 JCAE COc1ccccc1-c1nnc(N2CC(=O)N(C)C[C@H]2C)n1CCNS(=O)(=O)Cc1ccon1 1768866898 FAZBZFLAUMWUMZ-OAHLLOKOSA-N 489.558 0.728 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2ccc(F)cc2)nnc1N1C[C@@H](C)O[C@]2(CCOC2)C1 1769376069 HOLZGZJMFMFZRH-FOIQADDNSA-N 453.540 0.941 0 10 JCAE COC[C@@H]1CN(c2nnc(CCc3ccccc3)n2C[C@]2(O)CCS(=O)(=O)C2)C[C@H](C)O1 1769515388 DHPIIFYGLSHIPB-LQBOVUBWSA-N 464.588 0.853 0 10 JCAE COc1cc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CC[C@H](OC)C2)ccc1OCCO 1769854774 CEIQFKWYELSYJK-IRXDYDNUSA-N 466.560 0.833 0 10 JCAE COc1ccc([C@]2(CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)NC(=O)NC2=O)cc1 1858172928 DPXMQAPZJLEFQE-NRFANRHFSA-N 460.512 0.516 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)C2)cc1 1858410934 SROMPKKXVKIBSC-QGZVFWFLSA-N 494.595 0.662 0 10 JCAE O=C(CSc1ncnc2[nH]cnc12)NCCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1860381782 QNKZCIOHTBFPQG-OAHLLOKOSA-N 453.528 0.726 0 10 JCAE Cc1c(NC(=O)[C@@H](CC(N)=O)NC(=O)c2cccn(CC(C)C)c2=O)c(=O)n(-c2ccccc2)n1C 1861287306 SDHCUKAGCHWMQM-LJQANCHMSA-N 494.552 0.915 0 10 JCAE O=CNCCCNC(=O)CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O 1861508744 RIPUFOUQDHZYIV-UHFFFAOYSA-N 466.450 0.194 0 10 JCAE CC(=O)Oc1ccc(C[C@H](NC(=O)CN2C(=O)c3ccccc3C2=O)C(=O)NC[C@H](C)O)cc1 1861519631 DXYDDJWWEJGJAO-XOBRGWDASA-N 467.478 0.432 0 10 JCAE CCOC(=O)N1CCN(C(=O)C(C)(C)NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 1862132459 ZRKAUAXYTCQPOU-UHFFFAOYSA-N 494.545 0.638 0 10 JCAE CCOc1cc([C@H]2C(C(=O)NCCCCCO)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)ccc1O 1865725552 FGTKUNORARTUFU-INIZCTEOSA-N 474.514 0.162 0 10 JCAE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc3ccccc13)C(C(=O)N1CCC(C(N)=O)CC1)=C(N)O2 1865730596 CUBOZLKQRMNWFM-GOSISDBHSA-N 489.532 0.656 0 10 JCAE COc1cccc([C@@H]2C(C(=O)N3CCCC[C@H]3CCO)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1O 1865734976 VMNOGQHBSYCJLF-XJKSGUPXSA-N 486.525 0.256 0 10 JCAE COc1cccc2c1C(=O)N(CC(=O)NCC(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C2=O 1865848191 QKVXZLFPDWLNCU-UHFFFAOYSA-N 474.514 0.923 0 10 JCAE COC(=O)c1ccccc1N1C[C@H](C(=O)N[C@H]2CCCCN2[C@H]2C(=O)CSC2=O)CC1=O 1865922994 HOWWRSNYVHMOMX-XVSDVWIESA-N 459.524 0.965 0 10 JCAE Cc1cc(C(=O)N[C@H](CO)C(=O)Nc2ccccc2N2CCOCC2)cc(S(N)(=O)=O)c1 1867234727 IUZPHOKTZSHIQQ-GOSISDBHSA-N 462.528 0.208 0 10 JCAE CCS(=O)(=O)c1ccc(CNC(=O)[C@H](CO)NC(=O)c2ccc(OC)c(OC)c2)cc1 1867309203 KHXHZXCHZRXFHK-KRWDZBQOSA-N 450.513 0.905 0 10 JCAE C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)NC[C@H](O)CN(C)S(=O)(=O)c3ccccc3)cc2C1=O 1868017296 OKMQLSVZXRRASW-ZFWWWQNUSA-N 489.506 0.167 0 10 JCAE COc1ccc(S(=O)(=O)CCC(=O)NCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC 1868137217 YDQNPLUFTGFKJQ-UHFFFAOYSA-N 485.540 0.270 0 10 JCAE O=C(C[C@@H]1CCS(=O)(=O)C1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1 1868591101 KOVDOUFDYNMOQG-PMACEKPBSA-N 471.583 0.678 0 10 JCAE CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)N1CCC[C@@H](CO)C1 1868594564 ZBDRMDJLPFRLAF-NQIIRXRSSA-N 480.631 0.608 0 10 JCAE CC(C)N1C[C@@H](C(=O)Nc2nc(N3CCC(N(C)C)CC3)nn2[C@@H]2CCS(=O)(=O)C2)CC1=O 1870043987 KOQPRYGEBKTTIH-DOTOQJQBSA-N 481.623 0.364 0 10 JCAE O=C(COc1cn(Cc2ccncc2)c(CN2CCN(c3ccccn3)CC2)cc1=O)NCCCO 1870355245 OUOGMVDIICDAGN-UHFFFAOYSA-N 492.580 0.886 0 10 JCAE CCOC(=O)CCCOc1cn(CCOCCO)c(CN2CCN(C(=O)OCC)CC2)cc1=O 1870373057 YWRDNQNOZWWWHN-UHFFFAOYSA-N 483.562 0.853 0 10 JCAE CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870429535 DMBIBWFRVWDILV-UHFFFAOYSA-N 482.545 0.026 0 10 JCAE CN(CCO)Cc1cc(=O)c(OCC(=O)N2CCCCCC2)cn1CCCN1CCOCC1 1870500581 RSXNIMYNTOPRHY-UHFFFAOYSA-N 464.607 0.776 0 10 JCAE CC(C)NC(=O)COc1cn(CCCN2CCCC2=O)c(CN2CCC(C(N)=O)CC2)cc1=O 1870509142 DGWDFMHPGUBVIW-UHFFFAOYSA-N 475.590 0.462 0 10 JCAE CCCCN(C)C(=O)COc1cn(CCNC(C)=O)c(CN2CCN(c3ncccn3)CC2)cc1=O 1870516014 WSXXDFSULQOKKF-UHFFFAOYSA-N 499.616 0.734 0 10 JCAE CCOC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)NCCOC)cn2C[C@H]2CCCO2)CC1 1870521455 LPSIVLFVDLOCFI-LJQANCHMSA-N 480.562 0.443 0 10 JCAE CC(=O)NCCn1cc(OCC(=O)Nc2c(C)cc(C)cc2C)c(=O)cc1CN(CCO)CCO 1870746526 DANQLICPEDCXDY-UHFFFAOYSA-N 488.585 0.714 0 10 JCAE CN(C)CCn1cc(OCC(=O)NCCCO)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1871263618 WHCGUVZIIIANSM-UHFFFAOYSA-N 485.541 0.125 0 10 JCAE CC(C)Oc1ccc(Nc2nc(=NCCN3CCOCC3)[nH]c(=NCCN3CCOCC3)[nH]2)cc1 1871471542 HGYBXPCRHJRMNF-UHFFFAOYSA-N 486.621 0.734 0 10 JCAE C[C@@H](O)CN=c1nc(Nc2ccc(Br)cc2)[nH]c(N2CCN(CCO)CC2)n1 1871474322 YOGCWGCXAGFGGY-CYBMUJFWSA-N 452.357 0.707 0 10 JCAE COCCN(CCOC)c1nc(=NCCCO)[nH]c(=Nc2cc(OC)c(OC)c(OC)c2)[nH]1 1871566416 VDRQFFHDAFDBJI-UHFFFAOYSA-N 466.539 0.378 0 10 JCAE CC(=O)NCCN1C[C@@H](C(=O)N2CCC(C(=O)Nc3ccc(NC(C)=O)cc3)CC2)CC1=O 1872940318 ARQBUTSQSDLPKE-SFHVURJKSA-N 457.531 0.807 0 10 JCAE CN1CCC(N2C(=O)C(NCc3ccc(S(N)(=O)=O)cc3)=C(c3cccnc3)C2=O)CC1 1873077527 DAERESYSUYYUGM-UHFFFAOYSA-N 455.540 0.693 0 10 JCAE CC(=O)Nc1cccc(N2C(=O)N[C@@H](CC(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)C2=O)c1 1874019261 GKCCRGFPSMONLQ-SFHVURJKSA-N 487.494 0.923 0 10 JCAE CCOC[C@](CN)(C(=O)O)n1cnc(I)c1I 1919763656 OXNQTFOTVDSGGI-SECBINFHSA-N 465.029 0.867 0 10 JCAE CC(C)(C)OC(=O)NC[C@H](C(=O)O)N1CCN(C(=O)OC(C)(C)C)[C@H]2CS(=O)(=O)C[C@H]21 2022037437 ZYUMYGNWMRVIBS-MCIONIFRSA-N 463.553 0.683 0 10 JCAE O=C(N[C@@H]1CONC1=O)c1cc(I)cc(I)c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c3ccccc3)C[C@@H]1CCO2 2136170903 JRRFNQBOKFCUII-QTQLYOFPSA-N 461.559 0.735 0 10 JCAE CN(C(=O)[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)C1(CNC(=O)OC(C)(C)C)CCOCC1 2136173423 QYTATOGIOOHMNO-HRCADAONSA-N 473.567 0.860 0 10 JCAE C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1(N2CCN(C(=O)OC(C)(C)C)CC2)COC1 2136227744 KTKIZNGYRYNHSB-HOTGVXAUSA-N 472.583 0.698 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)N1C[C@@H]2[C@H](C1)CN(C(=O)OC(C)(C)C)[C@H]2CO 2227297472 ZWAUAQGGQMRJCU-FPCVCCKLSA-N 470.567 0.831 0 10 JCAE CN1C[C@H](C(=O)NCCn2cnc(I)c2)N(C(=O)OC(C)(C)C)CC1=O 2228838243 UKISFJCQZHOXTR-LLVKDONJSA-N 477.303 0.682 0 10 JCAE COC(=O)[C@@H](CS(=O)(=O)N1CCN[C@H](C(F)(F)F)C1)NC(=O)OCc1ccccc1 2286040382 JKDAHUKTPHRGES-KGLIPLIRSA-N 453.439 0.620 0 10 JCAE COC(=O)[C@H](CS(=O)(=O)N[C@@H](C)c1nnc(CO)s1)NC(=O)OCc1ccccc1 2286041186 UOKUHNKKDOXVIO-AAEUAGOBSA-N 458.518 0.479 0 10 JCAE COC(=O)[C@@H](CS(=O)(=O)N[C@H](C)c1nnc(CO)s1)NC(=O)OCc1ccccc1 2286045915 UOKUHNKKDOXVIO-DGCLKSJQSA-N 458.518 0.479 0 10 JCAE CN(CC1(S(C)(=O)=O)CCC1)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2286056005 PZUUDNKYMWZFED-OAHLLOKOSA-N 462.546 0.595 0 10 JCAE CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C[C@@H]1CCO 2311667246 BNGVVRVCAVHXRS-ZJIFWQFVSA-N 459.540 0.158 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)CO1 2320918681 YBXVIVBIFBETHR-AWEZNQCLSA-N 461.556 0.765 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)N1CCO[C@@]2(CCCN(C(=O)OC(C)(C)C)C2)C1 2344102045 VMCHPOUIMMRYSS-NRFANRHFSA-N 473.567 0.863 0 10 JCAE CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)C2)cc1 20154461 KPBBOKPDHFOOAZ-CQSZACIVSA-N 464.500 0.588 0 10 JCAE CC(C)Cc1ccc(S(=O)(=O)N(CCCN2CCN(C)CC2)CC(=O)N2CCNCC2)cc1 22938585 XDJGMBWOQQAIBK-UHFFFAOYSA-N 479.691 0.945 0 10 JCAE CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1C(=O)O 34378056 HFMIBYGGRVDODH-KSZLIROESA-N 453.400 0.682 0 10 JCAE biogenic CCn1c(C)cc2c(c1=O)[C@]1(C(=O)N(CC(=O)OC)c3ccccc31)C(C(=O)OC)=C(N)O2 39918604 CROZSJPJXWMKID-QHCPKHFHSA-N 453.451 0.718 0 10 JCAE CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cn3nc(-n4cccn4)ccc3=O)n2)cc1 70873542 STXYEIGFYHCPFO-UHFFFAOYSA-N 461.482 0.868 0 10 JCAE NC(=O)N1C(=O)[C@H]2Sc3c(sc(=O)n3CC(=O)N3CCOCC3)[C@@H](c3cccs3)[C@H]2C1=O 101189547 RHCQIOYMEDSLBW-XQQFMLRXSA-N 494.576 0.500 0 10 JCAE O=C1NC(=O)[C@H]2[C@@H](c3cccs3)c3sc(=O)n(CC(=O)N4CCOCC4)c3S[C@@H]12 261368153 WJODFVAVRLETIO-FRRDWIJNSA-N 451.551 0.709 0 10 JCAE C[C@H](NC(=O)C(=O)Nc1ccc(S(=O)(=O)C[C@H]2CCCO2)cc1)[C@H](C)N1CCOCC1 514469972 PPKZXSSUMLMLCT-XYJFISCASA-N 453.561 0.803 0 10 JCAE CNC(=O)COc1ccc(NC(=O)C(=O)N2CCN(C(=O)Cc3ccccc3C)CC2)cc1 524560582 PTDFVYYQOKAXKA-UHFFFAOYSA-N 452.511 0.972 0 10 JCAE NC(=O)COc1ccc(S(=O)(=O)N2CCC(Oc3ccc(-n4cccn4)nn3)CC2)cc1 585335437 CSYZLEHCQGTYMS-UHFFFAOYSA-N 458.500 0.759 0 10 JCAE C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)N1CCN(S(=O)(=O)Cc3ccccc3)CC1)CS2 748604845 GNBWZWPACRVHPG-DYESRHJHSA-N 481.596 0.658 0 10 JCAE CNS(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1 1140607972 DNMBKZFDVMEOFG-UHFFFAOYSA-N 458.587 0.449 0 10 JCAE CCOc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 1191753105 DQXTVNYIGSAJOJ-FUHWJXTLSA-N 452.577 0.333 0 10 JCAE CC(C)c1nnc(N2CCN(C[C@@H]3CN(C(C)C)CCO3)CC2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1287222404 DHTKZNPRKKUAID-LEWJYISDSA-N 497.710 0.914 0 10 JCAE CC(C)N(C)C(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1287872227 CKHCXEZUBUIDPH-JOCHJYFZSA-N 496.634 0.147 0 10 JCAE C[C@H](CC(N)=O)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(N(C)C)c1 1288547061 FCYXELOXAVPMGA-QAPCUYQASA-N 479.607 0.425 0 10 JCAE CCO[C@]1(c2nnc(N(C)[C@@H]3CCS(=O)(=O)C3)n2CCc2nccnc2C)CCOC1 1296520705 CHTMJJOSZRTZQC-OXQOHEQNSA-N 450.565 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JCAE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC([C@@H]3CNC(=O)CO3)CC2)cc1 1891919325 LMHLKDGEUGEPJX-FQEVSTJZSA-N 483.587 0.337 0 10 JCAE COCCCn1c(C(=O)NCc2ccc(N3CCOCC3)nc2)cc2c(=O)n(C)c(=O)n(C)c21 1892159856 IEXQSSKKUBJZSF-UHFFFAOYSA-N 470.530 0.237 0 10 JCAE CC(C)(C)OC(=O)N1CC([C@H]2C(=O)NCCN2C[C@H](O)CN2C(=O)c3ccccc3C2=O)C1 1904682471 BVPPZUAKONTCRH-YJBOKZPZSA-N 458.515 0.311 0 10 JCAE CC(C)(C)OC(=O)NC[C@H](CO)NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCS1(=O)=O 1991997414 ZSCBJXUAPKAYSH-CHWSQXEVSA-N 451.542 0.022 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H](O)C(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1S(C)(=O)=O 1993249394 YEYGGOAWVCQEFV-XQQFMLRXSA-N 451.542 0.021 0 10 JCAE CC(C)(C)OC(=O)N[C@]1(C(=O)NC[C@@]2(O)CCN(Cc3ccccc3)C2)CCS(=O)(=O)C1 2060243689 SJOXAQREEBDVMS-FCHUYYIVSA-N 467.588 0.822 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(=O)O)N(C(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C)C1 2068511615 RCSYPDXTIQOPRZ-JHJVBQTASA-N 458.512 0.724 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1CC(C(=O)N2CCS(=O)(=O)CCN2C(=O)OC(C)(C)C)=C[C@@H]1O 2080925373 HHPRLXCRQUPUDT-GJZGRUSLSA-N 475.564 0.980 0 10 JCAE CC(C)(C)OC(=O)NC[C@]1(CO)COCCN1C[C@@]1(O)COCCN(C(=O)OC(C)(C)C)C1 2106635031 BMJKWOPUVLYDNA-FCHUYYIVSA-N 475.583 0.573 0 10 JCAE Cn1ncc(I)c1CNC(=O)c1nc(NN)ncc1Br 2189875622 XQRSKHOHSBJZIJ-UHFFFAOYSA-N 452.054 0.793 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](O)[C@@H]1C(=O)NC1(C(N)=O)CCN(Cc2ccccc2)CC1 2200963584 MIBQUSXCFADBHB-IPMKNSEASA-N 476.574 0.354 0 10 JCAE CO[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2225626858 JUSNUKMZERXEOF-BPKGMFCQSA-N 473.567 0.858 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@@H]2C[C@@H](C1)[C@H](CO)[C@@H]2NC(=O)OC(C)(C)C 2230858541 KSHZYXYAWVRGDA-WNZSCWOMSA-N 470.567 0.735 0 10 JCAE CC(C)(C)OC(=O)NCC(CO)(CO)NC(=O)CN1CCC[C@@H](NC(=O)OC(C)(C)C)C1 2254568918 LTJYFAZDGJQWBD-OAHLLOKOSA-N 460.572 0.340 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H]1CN[C@]1(C(=O)O)CC[C@@H]1NC(=O)OCc1ccccc1 2306237252 GOJCECNMKZZUTR-JHWSBEJJSA-N 479.530 0.829 0 10 JCAE C[C@H](OCc1ccccc1)[C@H](NC(=O)[C@H]1[C@@H](O)[C@@H](O)CCN1C(=O)OC(C)(C)C)C(=O)O 2310486380 YUULDBDOEJYHMB-FUJDEKNSSA-N 452.504 0.892 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1COCC[C@]1(NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O)C(=O)O 2325054106 RHHXDSVFVQXZPM-VWEBPMOJSA-N 459.540 0.941 0 10 JCAE CN([C@@H]1CC[C@@H](S(C)(=O)=O)C1)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2361587186 XGWRMLBGEYCDHN-BZUAXINKSA-N 462.546 0.593 0 10 JCAE CC(C)(C)OC(=O)N1CCN(C(=O)C(F)(F)C2(O)CN(C(=O)OC(C)(C)C)C2)[C@H](CC(N)=O)C1 2369333657 ZVNYEBVNVMOOQU-CYBMUJFWSA-N 492.520 0.927 0 10 JCAE NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1C[C@@H](NC(=O)c2cnccn2)CCN1C(=O)c1ccco1 4221671 XCYYYUKCDCPGFP-ZVZYQTTQSA-N 496.549 0.747 0 10 JCAE biogenic Cc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCN(CCO)CC4)nn3)CC2)cc1C 20777648 QCIPXPUDHDZBOQ-UHFFFAOYSA-N 460.604 0.719 0 10 JCAE COC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H]1CN(S(C)(=O)=O)CCN1C(=O)c1cccs1 25421386 GSTQLTGERVUBTA-JKSUJKDBSA-N 480.568 0.130 0 10 JCAE biogenic COc1ccc(OC)c(NC(=O)Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(C)c2=O)c1 38901018 YOVSFWYVLHJARQ-UHFFFAOYSA-N 453.521 0.377 0 10 JCAE COCCCNC(=O)c1cccc(NCC(=O)N2CCNC(=O)[C@@H]2CC(=O)OCC(C)C)c1 66094852 VRAXKZKNKVWRFR-IBGZPJMESA-N 462.547 0.781 0 10 JCAE NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 138147868 YPBAJBNYNPBYHS-HXHYMRLSSA-N 466.425 0.350 0 10 JCAE CCOC(=O)C1=C(N)n2c(sc(=Cc3ccncc3)c2=O)=C(C(=O)OC)[C@H]1c1ccncc1 252673962 RQTHKEGOMFIKRY-INIZCTEOSA-N 464.503 0.340 0 10 JCAE C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)N1C(=O)NC2(CCCC2)C1=O 523955312 HXXAJESQGRZUDY-OAHLLOKOSA-N 463.560 0.814 0 10 JCAE CCn1c(O)nc2cc(C(=O)N3CCN(c4ccccc4S(=O)(=O)NC)CC3)ccc2c1=O 589968091 NIPHPYRCCCLGBW-UHFFFAOYSA-N 471.539 0.993 0 10 JCAE CNC(=O)c1cccc(NC(=O)C(=O)N2CCN(c3ccccc3S(=O)(=O)NC)CC2)c1C 590202601 KGEUDLKVIIKGSG-UHFFFAOYSA-N 473.555 0.550 0 10 JCAE CC(=O)N1CCN(C(=O)CCNC(=O)c2sccc2S(=O)(=O)NCc2ccco2)CC1 593860032 LLTKHXSZLONHJJ-UHFFFAOYSA-N 468.557 0.630 0 10 JCAE CC[C@@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)N(C)CCN(C)C)NC(=O)c2ccccc2OCCN(C)C1=O 643561689 AWPLUKIMXGXQPH-LZNRXBQRSA-N 489.617 0.577 0 10 JCAE CN(CC(=O)OCCCn1c(=O)c2c(ncn2C)n(C)c1=O)S(=O)(=O)c1ccc(Cl)cc1 755959775 VBQDCJPGAPELCL-UHFFFAOYSA-N 483.934 0.341 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)COC(=O)[C@@H]3CCCN3C(C)=O)CC2)c1 802677540 WEZRYUQCSVMNCW-IBGZPJMESA-N 465.528 0.276 0 10 JCAE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCO[C@H]([C@@H]3CCCO3)C2)cc1 1127173467 GVGVEKJEBAVPEX-PMACEKPBSA-N 456.561 0.990 0 10 JCAE CCCCn1c(CCC(=O)N[C@@H]2COC[C@H]2O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 1158190134 GACIMUOYTAPLAO-UYAOXDASSA-N 480.587 0.666 0 10 JCAE COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)CCC(=O)N[C@H]2CCOC2)CC1 1159475542 BPCLFVLJDPTTBQ-HNNXBMFYSA-N 459.952 0.867 0 10 JCAE COC(=O)[C@@H]1[C@H]2CN(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)C[C@H]21 1170535454 HWPKWHPBYZMNJQ-AMIPBCHBSA-N 451.545 0.774 0 10 JCAE COc1ccc(NC(=O)N2CC[C@H]3COC(=O)N[C@@H]3C2)cc1S(=O)(=O)N1CCOCC1 1214257289 ADKVIAOKRNLRNA-DZGCQCFKSA-N 454.505 0.678 0 10 JCAE CC(=O)NCC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCC[C@@H](O)C2)CC1 1286931943 GJDOWCGCDUBXIF-BMGDILEWSA-N 456.613 0.792 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(CCS(C)(=O)=O)C2CC2)n1C[C@H]1CSCCS1 1288798861 CUOMXRWGHDNCNQ-OCCSQVGLSA-N 483.707 0.750 0 10 JCAE Cc1nc(S(=O)(=O)N2CCC(C(=O)N3CCO[C@H](C(=O)OC(C)(C)C)C3)CC2)cn1C 1294456417 BKLZTZSRCSTWMH-INIZCTEOSA-N 456.565 0.698 0 10 JCAE CS(=O)(=O)N1CCN(CC(=O)NCc2cnn(-c3ccc(Br)cc3)c2)CC1 1297064986 ACIIIHBPAUFLIT-UHFFFAOYSA-N 456.366 0.828 0 10 JCAE CN(CC(=O)NC[C@H](Cc1cccc(F)c1)C(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1297459725 CVGHXEBKUVCMRX-PKOBYXMFSA-N 455.552 0.078 0 10 JCAE CNC(=O)c1cccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](COC)C2)c1 1299051994 CTJSJKUJXDTLIN-ZBFHGGJFSA-N 450.565 0.769 0 10 JCAE CNC(=O)CCCN(C)c1nnc(C(=O)N2CCCC2)n1CCS(=O)(=O)c1ccccc1 1299176213 FNKRIJXKCBBGEO-UHFFFAOYSA-N 462.576 0.950 0 10 JCAE CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)NCc3ccccc3)CC2)C1 1300384938 CQVFNVHDYNWCFO-SFHVURJKSA-N 458.606 0.227 0 10 JCAE COC[C@H]1CN(c2nnc(Cn3nc(C)cc3C)n2C[C@@H]2CCCCS2(=O)=O)CCO1 1301404746 GHQGKTMLHRIXJM-MSOLQXFVSA-N 452.581 0.959 0 10 JCAE COCC[C@](C)(O)Cn1c(C(=O)NC(C)C)nnc1N1CCO[C@H](Cn2nc(C)cc2C)C1 1301433907 HPZORPSFZANSFO-AVRDEDQJSA-N 463.583 0.923 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c(C(=O)N3CCCC3)nnc2N(C)[C@@H]2CCS(=O)(=O)C2)C1 1301671018 DKLPGLOCQSVTEV-DLBZAZTESA-N 452.581 0.396 0 10 JCAE CC(=O)N1CCCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CCn2cncn2)CC1 1301692240 HKBXGSHCMRKFAE-UHFFFAOYSA-N 458.548 0.699 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CC[C@H](CO)O2)CC12CCCCC2 1301715088 RNMKKMBIGGXHHQ-YTQUADARSA-N 498.650 0.800 0 10 JCAE COCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CCN(C(C)C)CC2)CC1 1301818029 HJMWJYZLTVXMGX-QGZVFWFLSA-N 457.645 0.530 0 10 JCAE CC(C)(O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCC2(CCOCC2)C1 1302368868 GPDDSKNBRVTPCI-MRXNPFEDSA-N 457.597 0.779 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CC[C@H](C(N)=O)C3)n2CC(F)(F)c2ccccc2)C1 1302476860 AYPPVKBTKQLSLZ-HOCLYGCPSA-N 484.529 0.715 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](CN3CCOCC3)C2)n1CC1CCOCC1 1303835952 HCSBDOOVRNXNLZ-FUHWJXTLSA-N 456.613 0.473 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H]2c2nncn2C)n1CC[S@@](=O)C(C)(C)C 1303851213 CZBQQINOISBUIF-YNMHVIMOSA-N 472.641 0.906 0 10 JCAE Cc1ccccc1OCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCNS(C)(=O)=O 1304578744 ABCHUYRBJWQVRX-INIZCTEOSA-N 471.605 0.553 0 10 JCAE C[C@H]1CCC[C@]1(O)Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCNC(=O)C1 1304993976 BGYCHAVFOHPCJP-BTYIYWSLSA-N 462.576 0.683 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCC[C@@H](O)C2)CC1 1313998071 FVCJHGSIRZLZHQ-BRWVUGGUSA-N 454.597 0.583 0 10 JCAE CCOC(=O)N(C)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@]2(O)CCN(C)C2)CC1 1314015173 FEPIPWSKVSKWJI-IIBYNOLFSA-N 484.623 0.304 0 10 JCAE CCOC(=O)N(C)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCN2CCOCC2)CC1 1314015326 GYRLBVGTVRZYCJ-SFHVURJKSA-N 498.650 0.960 0 10 JCAE 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CN(C)CCNC(=O)CN1CCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1 1873788538 QMFPFGMVUPBHFM-UHFFFAOYSA-N 463.538 0.923 0 10 JCAE Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)N3CCN(c4cc(=O)n(C)c(O)n4)CC3)n2)cc1 1889825955 QDQJPVSCJQMQOC-INIZCTEOSA-N 450.499 0.928 0 10 JCAE Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)n1 1890048113 MMGJJIRJRLCTQZ-UHFFFAOYSA-N 474.587 0.834 0 10 JCAE CCCN1CCN(c2ccc(N3CCN(C(=O)O[C@H]4CCS(=O)(=O)C4)CC3)nn2)CC1 1890056135 YIZYABMBJYIBOB-KRWDZBQOSA-N 452.581 0.454 0 10 JCAE CC(C)(C)OC(=O)NCC12CC(NC(=O)[C@]3(O)CCN(C(=O)OC(C)(C)C)C[C@@H]3O)(CO1)C2 1890182829 IGFCNVAIYFBMJI-SGQYTSLBSA-N 471.551 0.662 0 10 JCAE COCCn1c(C(=O)NCC2CCN(c3cnccn3)CC2)cc2c(=O)n(C)c(=O)n(C)c21 1890682591 LXEQWLZXPAIXFL-UHFFFAOYSA-N 455.519 0.122 0 10 JCAE COCCCn1c(C(=O)N2CC[C@@H](n3cc(C4CC4)nn3)C2)cc2c(=O)n(C)c(=O)n(C)c21 1891677955 GBRZSWGESFYPOD-OAHLLOKOSA-N 455.519 0.631 0 10 JCAE Cn1ncc(I)c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n1cc(I)c([C@H](CN)N2CCC(NC(=O)OC(C)(C)C)(C(N)=O)CC2)n1 2195010317 WZZIQUKIMBRGLG-LBPRGKRZSA-N 492.362 0.869 0 10 JCAE Cc1nc(S(=O)(=O)NC(CO)(CO)CNC(=O)OC(C)(C)C)c(Br)n1C 2265811783 YTNCECSRLYOGLY-UHFFFAOYSA-N 457.347 0.017 0 10 JCAE CP(C)(=O)CN1CCN(S(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)CC1 2286032516 GFNHJMBDUNUTQZ-INIZCTEOSA-N 461.477 0.894 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)[C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2O)[C@@H](O)C1 2311304109 LMQOOWLGMRAQPH-FEGUVQJSSA-N 459.540 0.206 0 10 JCAE CC(C)(C)OC(=O)NC[C@H]1COCCN1C(=O)[C@@H]1[C@@H](O)[C@@H](O)CCN1C(=O)OC(C)(C)C 2311689737 DHDIVDZJYMOXDP-VGWMRTNUSA-N 459.540 0.470 0 10 JCAE CC(C)(C)OC(=O)N1CCOC[C@H](NC(=O)[C@H]2[C@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)C1 2311694819 BDNHWQIFQMGULD-KLHDSHLOSA-N 459.540 0.470 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CS(C)(=O)=O)C(=O)NC[C@@]1(O)CCCN(C(=O)OC(C)(C)C)C1 2313908179 HVPAYZKULGBURC-VLIAUNLRSA-N 479.596 0.803 0 10 JCAE NC(=O)[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CN(C2(C(=O)O)CC(NC(=O)OCc3ccccc3)C2)C1 2322901310 BRIIKIFWEUVUFV-FXTZWWGYSA-N 486.447 0.753 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1[C@H]2C[C@@H](CN(C(=O)C(CO)(CO)NC(=O)OC(C)(C)C)C2)[C@@H]1CO 2344181354 DZAQGFOCXMLEKZ-VGWMRTNUSA-N 473.567 0.215 0 10 JCAE CC(C)(C)OC(=O)NCC12CC(C1)[C@@H](C(=O)NC[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)CO2 2368934106 XUMLVWUURASQEE-FIOLLNACSA-N 485.578 0.764 0 10 JCAE CC(C)(C)OC(=O)NC[C@]1(O)C[C@H](C(=O)N2CCNC(=O)[C@@H]2C2CN(C(=O)OC(C)(C)C)C2)C1 2379895524 LEXJMYKGOXKKAK-UBMNLSNXSA-N 482.578 0.846 0 10 JCAE O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 12624672 OKAIOXOYTUEGSB-GOSISDBHSA-N 483.612 0.580 0 10 JCAE COc1ccc2c(c1)N1CCN(CC(=O)N3CCOCC3)C[C@@H]1[C@H](C(=O)NC[C@@H]1CCCO1)C2 35911176 WYIHAWNWUKNYSW-QZNHQXDQSA-N 472.586 0.512 0 10 JCAE CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(Br)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 39322700 AFYPUYTWISKOLG-ADGXKJENSA-N 473.236 0.206 0 10 JCAE in-vitro C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C2=O 77293685 JLYJQBHANCHTOW-YCVDISMOSA-N 462.495 0.705 0 10 JCAE in-vitro COC(=O)c1ccc([C@@H]2N[C@](Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)[C@H]3C(=O)NC(=O)[C@@H]32)cc1 102478261 RJAKFAKJMVYHQM-GEYWLOKFSA-N 453.407 0.981 0 10 JCAE Cc1nn(C)c(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(F)c(-c3nnn[nH]3)c2)CC1 238828402 FHPYEEKUJSBNQI-UHFFFAOYSA-N 498.566 0.441 0 10 JCAE Cn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccccn3)CCNC(=O)CC2)c1 257178880 HJODTMGGTSHQST-QGZVFWFLSA-N 462.576 0.471 0 10 JCAE COc1cc([C@@H]2Oc3c(O)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O 257511801 PHHIEOZUONPPQY-OFFNHFSJSA-N 492.521 0.742 0 10 JCAE biogenic CNCCCN1c2ccccc2CCc2cc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)ccc21 306122651 XJHAOJJEVSPMBA-ZMNKMHGQSA-N 458.511 0.804 0 10 JCAE CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1 522181592 DRLSGMRXBDXOGK-KGLIPLIRSA-N 463.603 0.053 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)NCC(=O)N(C)CCc2ccccn2)CC1 524369078 JLYDTCUSUIOLGN-UHFFFAOYSA-N 474.587 0.522 0 10 JCAE C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NC(=O)NCC(F)(F)F 895501402 HRWYFYQYNOYFSR-JTQLQIEISA-N 485.412 0.780 0 10 JCAE CC(=O)NCCN(Cc1ccc(C)s1)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 1128394261 FFBYTADUWOMFKT-OAHLLOKOSA-N 454.574 0.687 0 10 JCAE CNS(=O)(=O)c1ccc(CC(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)cc1 1136276009 DFALSHHZCAWHBV-UHFFFAOYSA-N 456.568 0.871 0 10 JCAE O=C(N[C@H]1CC(=O)N(CCN2CCOCC2)C1)C1CCN(C(=O)COc2ccccc2)CC1 1136947428 FERWZXJWRAYHPL-FQEVSTJZSA-N 458.559 0.353 0 10 JCAE Cc1nn(CC(F)F)c(C)c1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 1141917689 AVQMJGVWPXSNGA-CYBMUJFWSA-N 454.521 0.040 0 10 JCAE CCN(C1CCN(C(=O)CCC(=O)N2CCN(c3ncccn3)CC2)CC1)S(C)(=O)=O 1145003622 HSWGTLIJVVDOJO-UHFFFAOYSA-N 452.581 0.178 0 10 JCAE COc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)NCc1nnc(C(C)C)n1C 1153347809 BKXSKJUWKDVDSV-HNNXBMFYSA-N 451.549 0.797 0 10 JCAE C[C@@H](O)CNS(=O)(=O)c1ccc(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1 1176095364 HKCAKTIYUCSPLY-MRXNPFEDSA-N 452.577 0.292 0 10 JCAE CN(C)C(=O)CN1CCN(C(=O)Nc2cc(N3CCOCC3)c(Br)cn2)CC1 1206366063 CSVFAQSFYKVEJR-UHFFFAOYSA-N 455.357 0.918 0 10 JCAE CC(C)C(=O)N1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(S(C)(=O)=O)CCC2)CC1 1287108482 BYDKJQPWWLMLHL-INIZCTEOSA-N 466.608 0.891 0 10 JCAE CC(C)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCSC2)CC1=O 1287767467 FLHAAVKFRUBQNE-HNAYVOBHSA-N 457.622 0.353 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](N3CCCS3(=O)=O)C2)n1C[C@@H]1CCSC1 1288843281 HTIRUPABLQZKSN-HRCADAONSA-N 492.693 0.646 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N[C@H](C)CN3CCOCC3)ccc2F)CC1 1290915968 CYBCBBGFJRWLEE-OAHLLOKOSA-N 456.540 0.129 0 10 JCAE CCCC(=O)NC1CCN(c2nnc(-c3cnccn3)n2CCNS(=O)(=O)CC)CC1 1293773827 GRKRBWKIWNXNLM-UHFFFAOYSA-N 450.569 0.560 0 10 JCAE CNC(=O)C1CCN(c2nnc(Cn3nc(C)cc3C)n2CCN2CCCS2(=O)=O)CC1 1299121860 GSKXGMZLSGCCBU-UHFFFAOYSA-N 464.596 0.138 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3cnccn3)n2C[C@@H](C)N(C)C(=O)OC(C)(C)C)CCO1 1299139412 DGNKTTDLUTWCTA-ZBFHGGJFSA-N 460.539 0.942 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCC2(CC1)C[C@H]2C(=O)NCC1CC1 1299295338 DTTPCZHVWVNJAR-INIZCTEOSA-N 481.623 0.098 0 10 JCAE CO[C@@H](Cn1c(CC(C)(C)C)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1)C1CC1 1299691228 ATPJSRMWUJTNTB-INIZCTEOSA-N 460.583 0.758 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@H](C(N)=O)C2)C1 1301685438 CONQBBGKXJGSBT-ULQDDVLXSA-N 452.581 0.140 0 10 JCAE COCCN1C[C@@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCOC3(CCCC3)C2)CC1=O 1301859559 CPVMVELWVGAQIU-SJORKVTESA-N 484.623 0.533 0 10 JCAE C[C@H]1CN(c2nnc(Cc3cn4ccccc4n3)n2CCCC(=O)N(C)C)CCN1S(C)(=O)=O 1302894037 IDWGALMKMXEGAG-KRWDZBQOSA-N 488.618 0.855 0 10 JCAE O=C(Cn1c(-c2cnccn2)nnc1N1CC[C@H](NC(=O)NC2CC2)C1)NCC(F)(F)F 1303071265 HQWJBWGXJXZEMM-LBPRGKRZSA-N 453.429 0.454 0 10 JCAE CC(C)N1CCC(O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)[C@@H](C)CS(C)(=O)=O)CC1 1303301468 ICJPKBDVDRGSQH-IRXDYDNUSA-N 491.680 0.285 0 10 JCAE O=C(CN1CCOCC1)N1CCN(C(=O)N[C@@H](Cc2ccccc2)CN2CCOCC2)CC1 1312045199 GUEUHTICKNVRKD-QFIPXVFZSA-N 459.591 0.116 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@@H]3CCCCO3)n2CCS(=O)(=O)CC2CC2)CC1 1313989817 IDVHIQUAGTURHZ-SFHVURJKSA-N 468.624 0.603 0 10 JCAE CCS(=O)(=O)C1CCN(c2nnc(Cn3nc(C)cc3C)n2C[C@@H]2COCCO2)CC1 1314511007 DXLJGNHGPUTRAL-QGZVFWFLSA-N 452.581 0.959 0 10 JCAE C[S@](=O)Cc1ccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCNC(=O)C2)cc1 1316365590 GTUVSYGENWCFJI-OFJJUDJNSA-N 451.574 0.043 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCCN3CCCC3)C[C@@H]2C)CC1 1359398471 ZFJZEHMVUBYVSH-PZJWPPBQSA-N 474.654 0.891 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCc2sccc2C)CCO1 1359445187 DCKZQNHDTREKPW-HOCLYGCPSA-N 470.621 0.842 0 10 JCAE C[C@@H](Cn1c([C@@H]2CCOC2)nnc1N(C)CCNS(C)(=O)=O)N1CCN(c2ccccc2)CC1 1360563051 FRCAHLWDTCWUDA-VQTJNVASSA-N 491.662 0.978 0 10 JCAE C[C@@H](CN1CCOCC1)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCNC(=O)C1 1360602332 AMNVXPGMWPPXIU-INIZCTEOSA-N 462.576 0.253 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](S(C)(=O)=O)C2)n1CCOc1ncccc1Cl 1360684731 DPATUOPMBNLKPG-QWHCGFSZSA-N 493.011 0.639 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)Nc3cn(C)c(=O)cc3C)ccc2F)CC1 1361215244 ASHLSDDVASVZFM-UHFFFAOYSA-N 450.492 0.938 0 10 JCAE Cc1cc(=O)n(CC(=O)NC(C)C)c(C)c1C(=O)N1CCC[C@H](N2CCCS2(=O)=O)C1 1448731820 FNIFAEZRODGPQF-KRWDZBQOSA-N 452.577 0.630 0 10 JCAE Cn1c(=O)c2cc(C(=O)NCCC(=O)N3CCN(c4ccccc4)CC3)sc2n(C)c1=O 1464579847 CWUZIMYIFNOXLA-UHFFFAOYSA-N 455.540 0.767 0 10 JCAE O=C(CN1CCN(C(=O)C[C@H](c2ccccc2)c2ncc[nH]2)CC1)N[C@@H]1CCS(=O)(=O)C1 1465380791 CRYVRIADBIKTHW-RTBURBONSA-N 459.572 0.379 0 10 JCAE COC(=O)[C@@H]1CN(C(=O)NCCS(=O)(=O)N2CCSCC2)C[C@H]1c1ccc(O)cc1 1468649921 BEYNRFBDDBWKTI-DLBZAZTESA-N 457.574 0.669 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)N[C@@H]2COC(=O)C2)c1 1475836667 DDADUCVKANYKMF-HNNXBMFYSA-N 453.565 0.906 0 10 JCAE CCN(CC)C(=O)CN1CCCN(c2nnc(C(=O)NC(C)C)n2Cc2cnn(C)c2)CC1 1501766796 AVGMEWPERHRQAH-UHFFFAOYSA-N 459.599 0.579 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cn3ccc(C)cc3n2)C1 1503745177 ICTKXHMYMFYLEY-HZPDHXFCSA-N 474.591 0.855 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2C[C@@H](COC)OC)C1 1503745355 DQZKBZXOEYUGHL-SJORKVTESA-N 465.576 0.972 0 10 JCAE CNC(=O)CCCN(C)c1nnc(C(=O)NCc2ccc(Cl)cc2)n1C[C@]1(O)CCN(C)C1 1503788758 HIQKBYUBCAJYKI-QFIPXVFZSA-N 477.997 0.891 0 10 JCAE CNC(=O)N1CCN(c2nnc(-c3sc(N4CCOCC4)nc3C)n2C[C@H](C)N(C)C)CC1 1503820841 HXTGGCLLYLJAQH-HNNXBMFYSA-N 477.639 0.958 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(CC3CC3)nnc2N2CCO[C@H](CNC(C)=O)C2)c1 1503829253 IDGNSBZTCKNWOG-GOSISDBHSA-N 462.576 0.528 0 10 JCAE CS(=O)(=O)c1ccc(Cn2c([C@H]3CCOC3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)cc1 1505120394 CYIMAETUBQGTRG-DOTOQJQBSA-N 454.574 0.857 0 10 JCAE CS(=O)(=O)CC1(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCCC[C@@H](S(C)(=O)=O)C2)CC1 1505126430 DFIPQEZEMALCJS-HUUCEWRRSA-N 473.621 0.458 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3C[C@@H]3CCCO3)C[C@H]2C)CC1 1508231159 FTXUPHDDJNEVBW-YZGWKJHDSA-N 461.611 0.974 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(-c3cccc(OC(F)F)c3)n2C[C@]2(O)CCN(C)C2)CCO1 1508371788 BWKZKFNNBHDQMY-AVRDEDQJSA-N 480.516 0.954 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H](C(C)C)N2CCOCC2)CC1=O 1509426492 FWGLPOOZSXKXLX-UXHICEINSA-N 496.678 0.842 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(-c3cnccn3)n2C[C@]2(N(C)C)CCSC2)CC1 1509767259 GVBDNOCDODREFB-JOCHJYFZSA-N 473.651 0.819 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)c3ccco3)CC2)n1C[C@@H](C)N1CCOCC1 1510206512 DHJYVJHRXXFYJI-SJORKVTESA-N 495.606 0.164 0 10 JCAE CCCC(O)(CCC)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)N1CCOCC1 1514353567 HUTZIRPPNUQYEE-QGZVFWFLSA-N 471.624 0.807 0 10 JCAE CN(C)S(=O)(=O)CCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(C2CCC2)CC1 1517020902 BDVWRWHSXWYGMJ-UHFFFAOYSA-N 496.659 0.915 0 10 JCAE CO[C@]1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](C(=O)NCC(F)(F)F)C2)CCOC1 1517925013 FTGWNDNJVPNFBU-IGCXYCKISA-N 498.528 0.199 0 10 JCAE COc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)[C@H](C)CS(C)(=O)=O)c(F)c1 1518262377 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Cc1nc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c4cc(F)c(F)cc4c3=O)CC2)cn1C 1137330075 AVPIVOLPJCPSQS-UHFFFAOYSA-N 451.455 0.995 0 10 JCAE CS(=O)(=O)c1ccc(-c2csc(CC(=O)N(CCO)CCN3CCOCC3)n2)cc1 1151412623 CSOGXWWYGIPUJU-UHFFFAOYSA-N 453.586 0.909 0 10 JCAE O=C(c1c(F)ccc(S(=O)(=O)NC2CC2)c1F)N1CCC(O)(CN2CCOCC2)CC1 1152135703 CENAQFUMUQOBIJ-UHFFFAOYSA-N 459.515 0.705 0 10 JCAE Cc1cc2cc(S(=O)(=O)N3CCC[C@H](S(=O)(=O)N4CCOCC4)C3)ccc2[nH]c1=O 1211208618 CIBZILPUECFTOC-KRWDZBQOSA-N 455.558 0.652 0 10 JCAE C[C@H](C(=O)N1CCCC1)N1CCN(c2nnc(-c3cccnc3)n2CCCS(C)(=O)=O)CC1 1286971302 HTXYGHFIDCLDQE-GOSISDBHSA-N 475.619 0.908 0 10 JCAE CC(C)NC(=O)c1nnc(N2C[C@H](C)O[C@]3(CCO[C@@H]3C)C2)n1CC1(S(C)(=O)=O)CC1 1288074488 GLKNDTKZWFBLSN-BXTJHSDWSA-N 455.581 0.766 0 10 JCAE C[C@@H](CC(N)=O)N(C)c1nnc(-c2ccc(-n3cnnn3)cc2)n1CC1([S@@](C)=O)CCC1 1288539654 HLRRLFFFVOWHRC-BAJJSZBSSA-N 457.564 0.922 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3nnc(C)n3CCCN3CCCO[C@H](C)C3)CC2)cn1C 1290467913 ATYAAIYJBQMPQT-QGZVFWFLSA-N 480.639 0.640 0 10 JCAE 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454.615 0.482 0 10 JCAE CCCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CC2(C(N)=O)CCOCC2)CC1 1313468968 CTBUKQAHGBWAJJ-UHFFFAOYSA-N 475.594 0.539 0 10 JCAE CCn1nc(-c2nnc(N(C)CC(=O)NC(C)C)n2C[C@@]2(O)CCN(C)C2)c2ccccc2c1=O 1313958291 ACFGDYSEJXMAET-XMMPIXPASA-N 482.589 0.702 0 10 JCAE CCNC(=O)N1CCN(c2nnc(-c3cccc(C)n3)n2C[C@@H]2CC(=O)N(CCOC)C2)CC1 1313995673 DTKVKGNRWNXABA-GOSISDBHSA-N 470.578 0.995 0 10 JCAE CCOCc1nnc(N2CC[C@@H](Oc3ccccn3)C2)n1CC1(O)CCS(=O)(=O)CC1 1314348090 BSYPKMBEMZAHFC-MRXNPFEDSA-N 451.549 0.807 0 10 JCAE Cn1cc(-c2nnc(N3CCCC[C@H](S(C)(=O)=O)C3)n2C[C@@H]2CCCN2CCCO)cn1 1314900268 GQDBWBVDBXUHNG-OALUTQOASA-N 465.624 0.929 0 10 JCAE COC1(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC(NS(C)(=O)=O)CC2)CCC1 1315265578 AUOKNNXNADXLMS-HNNXBMFYSA-N 475.637 0.657 0 10 JCAE COC[C@@H]1CN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CC(=O)NCC(F)F)CCO1 1315938172 DIFNIEHRAJUEJH-ZDUSSCGKSA-N 477.472 0.425 0 10 JCAE CS(=O)(=O)c1ccc(Cn2c(CN3CCCC3=O)nnc2N2CC[C@@H](S(C)(=O)=O)C2)cc1 1316334899 AGMSKMVCWSKWQS-QGZVFWFLSA-N 481.600 0.476 0 10 JCAE CS(=O)(=O)[C@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCNC(=O)Cc2cccc(F)c2)C1 1316342313 GLBFLKKOJAROAT-DLBZAZTESA-N 478.550 0.351 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(-c3cnccn3)n2CCCN2CCCO[C@@H](C)C2)CCO1 1359447906 FJLIBNOKUKARDO-PKOBYXMFSA-N 458.567 0.577 0 10 JCAE CC(C)C(=O)NCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](CN2CCOCC2)C1 1359637871 DUPBCEXZGAKWES-ZWKOTPCHSA-N 485.655 0.209 0 10 JCAE Cc1c(C(=O)NCc2ccccc2CN2CCC[C@H]2CO)cnc2c1c(=O)n(C)c(=O)n2C 1447612169 BWONSEVXDDCMFL-SFHVURJKSA-N 451.527 0.827 0 10 JCAE CC(C)NC(=O)N1CCC[C@H]1C(=O)N1CCN(CCNS(=O)(=O)c2ccccc2)CC1 1453807171 BCZPOHWBAJPIHS-IBGZPJMESA-N 451.593 0.692 0 10 JCAE C[C@H]1CCNC(=O)[C@H]1NCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C 1460010593 DOFGNLWBMTZCKU-YWZLYKJASA-N 451.593 0.980 0 10 JCAE Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(CCS(C)(=O)=O)C3CC3)CC2)cc1C 1473285090 APQUGNDLNCHMGT-UHFFFAOYSA-N 457.618 0.645 0 10 JCAE CCOC(=O)C1(S(C)(=O)=O)CCN(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)CC1 1473454553 CBQVINYKEURELT-UHFFFAOYSA-N 457.593 0.290 0 10 JCAE CN(C)C(=O)COC1CN(S(=O)(=O)C[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)C1 1475044466 DFDMNBMOHOVPMK-SFHVURJKSA-N 455.533 0.143 0 10 JCAE CS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)Cc2ccccc21 1478302584 CJGKPKXOYPBHKF-VQIMIIECSA-N 457.574 0.714 0 10 JCAE Cc1nccn1CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O 1492710820 CRBXAZJLLYFLTG-SQWLQELKSA-N 458.610 0.643 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC(N(C)S(C)(=O)=O)CC3)n2C[C@@]2(O)CCSC2)n1 1492746852 HFFZQLZBBNIKPU-FQEVSTJZSA-N 483.664 0.868 0 10 JCAE C[C@@H]1N(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CCS(=O)(=O)CC2)CCOC1(C)C 1494640627 ATHHOYRMPJDCSX-GJZGRUSLSA-N 476.621 0.124 0 10 JCAE CCS(=O)(=O)NCCn1c(C(=O)Nc2ccccn2)nnc1N1CC[C@@H](CN2CCOCC2)C1 1503277109 HCCHKLPIOZAFHP-KRWDZBQOSA-N 492.606 0.023 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2CCC(=O)N2)nnc1N1CCCN(C(=O)c2ccsc2)CC1 1503281455 IDEAZYSWYCFYNJ-MRXNPFEDSA-N 495.631 0.583 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(C2CCN(c3ncccn3)CC2)n1C[C@@H]1CCC[C@@H](O)C1 1503621831 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1298728753 AETANRJBRWBACO-UHFFFAOYSA-N 492.646 0.751 0 10 JCAE C[C@]1(C(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@@H]32)C[C@H](O)CN1C(=O)OCc1ccccc1 1299148400 IEAUPTWXYIGWEL-LXGFNABISA-N 452.529 0.563 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cccc(C)n2)nnc1N1CCO[C@H](Cn2cc(C)cn2)C1 1299305068 CVQAAKCSDXGVMH-KRWDZBQOSA-N 460.564 0.608 0 10 JCAE COc1ccncc1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)O[C@H](C)C1 1300696239 BJDUQFGNCAUDJB-RVKKMQEKSA-N 466.564 0.677 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(SC)CCOCC2)CC1 1300871204 CYDNJTWINFDDTH-OAHLLOKOSA-N 490.652 0.096 0 10 JCAE CS(=O)(=O)NCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCCN(c2ncccc2F)CC1 1302494764 CUNGDLBEKVAWAH-HNNXBMFYSA-N 466.543 0.029 0 10 JCAE C[C@@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2ncccc2F)CC1)N(C)C 1303721708 HCCJNMBXPTZIPA-FUHWJXTLSA-N 496.613 0.422 0 10 JCAE CCN1C[C@@H](C)N(c2nnc(CN3CCCC3=O)n2CCCN(CC)S(C)(=O)=O)C[C@H]1C 1313874053 GEIAFIVUJSQISN-QZTJIDSGSA-N 469.656 0.991 0 10 JCAE CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(C)CCCO2)C[C@H]1C 1313936111 CDVBBHGXCYABGO-FUHIMQAGSA-N 456.613 0.711 0 10 JCAE CN1CCC[C@@H]1C(=O)N1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCC(C)(C)O)CC1 1314923369 CLKNNOSGTQFEAT-QGZVFWFLSA-N 470.578 0.829 0 10 JCAE Cn1nccc1[C@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2CCNS(C)(=O)=O)C1 1314932447 BPZWQPOBKPYGGM-HNNXBMFYSA-N 450.569 0.181 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCNC(=O)C3)n2Cc2ccc(OC(F)F)cc2)C1 1316354144 FGOGIOOXCOGUKQ-OAHLLOKOSA-N 486.501 0.197 0 10 JCAE CC(=O)NCCc1ccc(S(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]23)s1 1324683308 CQFCWMKTLCYFSH-GRDNDAEWSA-N 474.630 0.957 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@@H]4CCS(=O)(=O)C4)n3C[C@@](C)(O)C(C)C)C[C@H]2C)CC1 1359400073 ZWNDLVNKSSMHFJ-ZDXOVATRSA-N 496.678 0.576 0 10 JCAE CC(C)(C)N1CCN(c2nnc(CN3CCCC3=O)n2CC2(O)CCS(=O)(=O)CC2)CC1 1359549828 CJAGSFAWDUKFFV-UHFFFAOYSA-N 468.624 0.261 0 10 JCAE CC(C)C(=O)NCCn1c(Cc2ccccn2)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1359642015 BVCLZZJFXSIYIZ-KRWDZBQOSA-N 463.608 0.802 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCC[C@@H](S(C)(=O)=O)C2)n1Cc1nccn1C(F)F 1360698228 HJWTVRAZHHDOTJ-QWHCGFSZSA-N 495.578 0.932 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)C2)n1CCN1CCc2sccc2C1 1360704337 GNCZIAMCWKZSPG-CQSZACIVSA-N 467.621 0.287 0 10 JCAE CN(C)CCCN(C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)[C@H]1CCS(=O)(=O)C1 1465682350 AOPXTMUFVUKKNM-HNNXBMFYSA-N 456.590 0.035 0 10 JCAE C[C@](O)(CN1Cc2ccccc2C1=O)C(=O)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1466344076 CCMOFMQHTVZSFB-UTKZUKDTSA-N 451.545 0.046 0 10 JCAE CS(=O)(=O)C[C@H](NC(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)c1ccccc1 1467877882 ARPWMPJIIMBVPL-IBGZPJMESA-N 458.540 0.844 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3C[C@@H](C)N(CCO)C[C@H]3C)c2)CC1 1469150263 JLCASLPXOSWZRH-IAGOWNOFSA-N 452.577 0.067 0 10 JCAE CCC[C@](C)(O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(C(=O)N2CCOCC2)CC1 1499938056 ICPLJZPHBDBWAG-KKSFZXQISA-N 486.639 0.515 0 10 JCAE CCN(C)C(=O)Cn1c(-c2csc(N3CCOCC3)n2)nnc1N(C)[C@@H](C)CC(N)=O 1501413469 FMYZFMIOSKASGR-ZDUSSCGKSA-N 450.569 0.417 0 10 JCAE CN(C)C(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 1503366712 CTVJPKPRUIRFLJ-GOSISDBHSA-N 486.552 0.607 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cccs2)CC1 1503407483 GKWDSFHAMRYXPF-OAHLLOKOSA-N 488.661 0.460 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)c1nccs1 1503795900 CRACRQMXITYTEJ-CABCVRRESA-N 485.636 0.834 0 10 JCAE COc1ccccc1Cc1nnc(N2CCC[C@H](CNS(C)(=O)=O)C2)n1Cc1ncn(C)n1 1504408790 CHQJKSZVFPNFSG-MRXNPFEDSA-N 474.591 0.820 0 10 JCAE COCC1(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C(=O)OC)CC2)CCC1 1504621096 CWIBYTCSWBENNI-OAHLLOKOSA-N 458.585 0.984 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCN2CCCS2(=O)=O)CC1 1508169771 AJWFYIPJEBNQDO-UHFFFAOYSA-N 490.590 0.408 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc(Cn3nc(C)cc3C)n2Cc2ccc(C(N)=O)nc2)C1 1508326186 BKOWYUILZWLELQ-GOSISDBHSA-N 451.535 0.787 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(c3cnn(C)c3)CC2)n1CCN1CCCS1(=O)=O 1509628084 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C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](C(N)=O)C2)n1Cc1cccc(N2CCOCC2)c1 1541922361 HOQKVQLPDABQPF-RDJZCZTQSA-N 477.591 0.085 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(CC(=O)NC3CCCC3)CC2)n1Cc1ncn(C)n1 1541925475 DDUVZBPTPFCEEP-HNNXBMFYSA-N 493.638 0.730 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCCN(C3CCCC3)CC2)n1CCC(=O)N(C)C 1541939617 AZQPAAFWARPKNE-MRXNPFEDSA-N 455.629 0.821 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCC3(CCN(C)C3=O)CC2)n1C[C@@]1(O)CCN(C)C1 1545884833 GLJZUMIMOKWGCK-HSZRJFAPSA-N 461.611 0.712 0 10 JCAE CCOC(=O)C1CCN(C(=O)CN(C)C(=O)[C@@H]2CC(=O)N(C[C@H]3CCCN3CC)C2)CC1 1546201624 GYUBQRVCXFTSIH-RTBURBONSA-N 450.580 0.579 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(F)cn2)CC1 1547770029 DWHZVRRXWCUWJJ-CYBMUJFWSA-N 454.532 0.322 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3cnn(C)c3)n2CC2(C(=O)N(C)C)CCCC2)C1 1547779339 CKVZMKWJHQAMSH-KRWDZBQOSA-N 478.623 0.845 0 10 JCAE CN(c1nnc([C@H]2CCC(=O)N2)n1CCc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCS(=O)(=O)C1 1552939201 APEYVOYRNHETSB-NVXWUHKLSA-N 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0.730 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(N3CCOCC3)nc2)CCCO1 1544639819 HPUYGMHWCQIRES-IAGOWNOFSA-N 479.607 0.783 0 10 JCAE CCCOc1ncccc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1547280308 AXWGAVTXZHEUKG-DOTOQJQBSA-N 492.606 0.676 0 10 JCAE CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2nnc(C(=O)N3CCCC3)n2CC(=O)N2CCOCC2)C1 1552645404 BEFCDWIITDAYJH-QGZVFWFLSA-N 491.593 0.819 0 10 JCAE CN(c1nnc(Cc2cccnc2)n1C[C@]1(O)CCSC1)C1CCN(S(C)(=O)=O)CC1 1554115868 GECJCFKBUOTYNL-HXUWFJFHSA-N 466.633 0.992 0 10 JCAE CCC[C@]1(C)C(=O)NCCN1C(=O)CNC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 1556240680 CBZFLOHKEVXCDB-OAQYLSRUSA-N 452.577 0.964 0 10 JCAE Cn1cc([C@@H]2[C@@H](CNC(=O)[C@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)CC(=O)N2C(C)(C)C)cn1 1557485329 DLNHXCCEDILFJO-RPWFAHAXSA-N 479.603 0.260 0 10 JCAE CCS(=O)(=O)NCCS(=O)(=O)N1CCN([C@H](C)c2nc(-c3ccccc3)no2)CC1 1561130054 BAZRSWXHHYGBKF-OAHLLOKOSA-N 457.578 0.684 0 10 JCAE CN1CCN(S(=O)(=O)N2CCN(C(=O)N[C@@H]3CCO[C@@H](c4ccncc4)C3)CC2)CC1 1564774127 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CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@H]1C(=O)NCC1(O)C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C 2200858870 MOOPPFBXYUTGMP-FECWRBQTSA-N 485.578 0.737 0 10 JCAE Cn1cc(C(=O)NC[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)c(=NC(=O)OC(C)(C)C)[nH]1 2218599610 QFNYNWAPNOZJAF-RDBSUJKOSA-N 455.512 0.260 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)N1C[C@@H]2CN(C(=O)OC(C)(C)C)[C@H](CO)[C@H]2C1 2220106831 VLGCVHPHPVEERI-LXTVHRRPSA-N 456.540 0.441 0 10 JCAE CC(C)(C)OC(=O)N1CC(=O)NC[C@H]1C(=O)NCCn1cnc(I)c1 2221403844 FBXHRCKICNHOPI-JTQLQIEISA-N 463.276 0.339 0 10 JCAE CC(C)(C)OC(=O)NC[C@H](O)C(=O)NC[C@@]12COCCN1CCN(C(=O)OC(C)(C)C)C2 2259880993 YPRMKCDKDURTJB-YCRPNKLZSA-N 458.556 0.310 0 10 JCAE COC(=O)[C@H](CS(=O)(=O)N[C@H]1CCC[C@H]1S(C)(=O)=O)NC(=O)OCc1ccccc1 2286044125 YIEPYYQUPYVGNK-HRCADAONSA-N 462.546 0.340 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](CS(C)(=O)=O)C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 2299142089 MJMYPXDHXOTUOC-IHRRRGAJSA-N 465.569 0.268 0 10 JCAE CN1C[C@@H](C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)N(C(=O)OC(C)(C)C)CC1=O 2310238171 PVOIDBTZAFCMLJ-ILXRZTDVSA-N 456.540 0.408 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)N1CC[C@@H]2OCCN(Cc3ccccc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n2ccc(Br)n2)C1)C1CS(=O)(=O)C1 2361662609 MDJTUNRFKNLPSI-CYBMUJFWSA-N 463.354 0.967 0 10 JCAE NCCCC[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)O 9213054 YUTZYVTZDVZBJJ-DFQSSKMNSA-N 460.579 0.350 0 10 JCAE biogenic CS(=O)(=O)CC[C@H](C(=O)N1CCN(c2ncccn2)CC1)N1C(=O)c2ccccc2C1=O 17299538 CWQGIDARUMEESH-QGZVFWFLSA-N 457.512 0.225 0 10 JCAE COc1ccc2c(c1)N1CCN(CC(=O)N3CCOCC3)C[C@@H]1[C@H](C(=O)N1C[C@H](C)O[C@H](C)C1)C2 35911183 ZOGUSFUUNVZDEF-OMXLDXBASA-N 486.613 0.853 0 10 JCAE CC(C)c1ccc(S(=O)(=O)N(CCCN2CCOCC2)CC(=O)N2CCNCC2)cc1 45974286 OHKILXAWTZAGFV-UHFFFAOYSA-N 452.621 0.955 0 10 JCAE COCCN1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)CC1 49509256 VXBSNWMMGIBVQW-UHFFFAOYSA-N 452.577 0.812 0 10 JCAE O=C1NC(=O)[C@@H]2Sc3c(sc(=O)n3CC(=O)N3CCOCC3)[C@@H](c3ccc(F)cc3)[C@@H]12 101191145 OJWNDLBTRNXBEJ-RRFJBIMHSA-N 463.512 0.787 0 10 JCAE Cc1cc(F)ccc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1N1CCN(c2ncccn2)CC1 206482816 AHEHNCWQPGZLQQ-AEFFLSMTSA-N 454.549 0.686 0 10 JCAE CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@@H]2COCC(=O)Nc1ccc(S(N)(=O)=O)cc1 245297604 ULNYTOXMXIRIJT-XNJHUCFUSA-N 472.516 0.686 0 10 JCAE biogenic CCCCOC(=O)[C@](C(=O)O)(N([P@](=O)(O)OC)[P@](=O)(O)OC)[P@](=O)(O)OC 504223150 OUYLRJUDIQZWCS-SNVBAGLBSA-N 457.202 0.738 0 10 JCAE CCc1cccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 504540019 QYBRQEWQFOTARW-NQAQNOALSA-N 476.489 0.774 0 10 JCAE biogenic O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccc(-n3cncn3)nn2)CC1 585313338 DNFPALUEDICJRO-UHFFFAOYSA-N 484.542 0.041 0 10 JCAE NS(=O)(=O)c1ccc(CNC(=O)c2ccc(=O)n(CC(=O)NCc3ccccc3)c2)cc1 586548891 OZPKJIYGQQSTOE-UHFFFAOYSA-N 454.508 0.742 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)NCc2ccc(-n3cncn3)nc2)CC1 727841926 DPPFXMJCIPRBMT-UHFFFAOYSA-N 456.532 0.602 0 10 JCAE CC(=O)O[C@@H]1O[C@@H](CNC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1083818409 PXUSXRWIFQOZFN-NJYSJTHYSA-N 451.428 0.500 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](CC(N)=O)c3ccccc3)c2)CC1 1129254447 FRQKWJBBFAPIFY-HXUWFJFHSA-N 458.540 0.886 0 10 JCAE CN(C)S(=O)(=O)N[C@H](CNC(=O)CNS(=O)(=O)c1cccc(F)c1)C1CCCC1 1142021378 GPFOWOUIZDGKHM-MRXNPFEDSA-N 450.558 0.175 0 10 JCAE C[C@H](O)[C@@H]1CCN(C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1 1152231240 FDFZPQMODVJXDA-ZOWXZIJZSA-N 451.467 0.847 0 10 JCAE COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC(CO)(CO)CC2)CC1 1177258592 FJVXNROYYQIJCK-UHFFFAOYSA-N 454.545 0.467 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN(C)C(C)C)CCO1 1286943870 BWPUVJTYXVHLNO-MSOLQXFVSA-N 456.613 0.252 0 10 JCAE CC(C)NC(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](N2CCCC2=O)C1 1288190628 BJPCQADMIMQSJF-CVEARBPZSA-N 469.612 0.394 0 10 JCAE C[C@@H](c1nccs1)N1CCN(c2nnc(CN3CCCC3=O)n2CCS(C)(=O)=O)CC1 1288505415 ATTDDMFDGUNNKY-HNNXBMFYSA-N 467.621 0.785 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCOCC2)n1Cc1ccccc1CN1CC[C@H](O)C1 1288855046 DGNAONWFJLXBDZ-PXNSSMCTSA-N 478.619 0.730 0 10 JCAE CCN(CC)CCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)[C@H]1C 1295540720 CIQMYPIZQOBDKB-IAGOWNOFSA-N 471.628 0.010 0 10 JCAE CCS(=O)(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1297715359 GEPWORHFPAWFLD-UHFFFAOYSA-N 492.650 0.319 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H]1c1cnn(C)c1 1297737974 DMQQQGUUGONBSK-AEFFLSMTSA-N 499.663 0.927 0 10 JCAE CO[C@]1(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CC[C@@H](C(=O)NCC(F)(F)F)C2)CCOC1 1299805615 BFGWCSAXINXDGD-VBHSOAQHSA-N 460.457 0.540 0 10 JCAE CC(C)C[C@H](Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(S(C)(=O)=O)CC1)N(C)C 1302807189 CSKAGQNXWPAZQL-JKSUJKDBSA-N 478.685 0.878 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(Cc2cn3ccccc3n2)n1CCS(=O)(=O)NC(C)C 1306252168 AJBJVYAGWCQEEI-KRWDZBQOSA-N 474.591 0.559 0 10 JCAE CCCC(O)(CCC)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)=O)CC1 1306596602 CPVSXFLFSFXUQE-SFHVURJKSA-N 486.639 0.611 0 10 JCAE O=C(C1CC1)N1CCN(c2ccc(NC(=O)N(CCO)[C@@H]3CCS(=O)(=O)C3)cn2)CC1 1310239826 BKCYMSWUWJPJAV-QGZVFWFLSA-N 451.549 0.154 0 10 JCAE CCS(=O)(=O)NCCn1c(CNC(=O)c2cccs2)nnc1N1CCOC2(CCC2)C1 1314561900 DAEGSBHOXNBKOD-UHFFFAOYSA-N 468.605 0.968 0 10 JCAE CNC(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](C(=O)Nc2ccc(C)cn2)C1 1315046522 CSNJWZJEGUQGDW-JKSUJKDBSA-N 454.535 0.924 0 10 JCAE COCC1(C)CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCN(C(C)=O)CC2)CC1 1315830610 CYDWXKPAJMMYOY-IBGZPJMESA-N 482.651 0.597 0 10 JCAE CS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](OCC2CC2)C1 1316348353 BEIJRRSPJLZVCJ-IAGOWNOFSA-N 491.636 0.051 0 10 JCAE NC(=O)COC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(F)cn2)CC1 1316551572 CLTNGOOIDPZXOR-ZDUSSCGKSA-N 452.512 0.233 0 10 JCAE O=C1CN(c2nnc(CNC(=O)c3cccs3)n2C[C@H](N2CCOCC2)C(F)(F)F)CCN1 1316573737 FNJWOBZPLTUZHT-AWEZNQCLSA-N 487.508 0.469 0 10 JCAE CC(C)C(=O)N1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(O)CCC2)CC1 1359615195 FZRMUJONMDNOPC-SFHVURJKSA-N 498.650 0.611 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCSCC2)[C@H](C)C1=O 1360026572 AZFURVNZXDFYPQ-QZTJIDSGSA-N 484.692 0.922 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC3(CC2)COC(=O)N3)n1Cc1ccc(N(C)C)nc1 1360684511 CCEKOPLCFPSKHH-AWEZNQCLSA-N 478.579 0.476 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](OCC(F)(F)F)C2)n1Cc1cnnn1C 1360694073 HREYZHMFPWBVBC-YPMHNXCESA-N 466.490 0.613 0 10 JCAE C[C@@H](O)[C@H](NC(=O)C1CCCC1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1463705123 ATLOHZREEWFNJJ-BEFAXECRSA-N 453.561 0.380 0 10 JCAE CCOC(=O)Cn1ccc(NC(=O)N2CCC(NS(=O)(=O)NCC(F)(F)F)CC2)n1 1476804823 FTCREWFFWIETGL-UHFFFAOYSA-N 456.447 0.429 0 10 JCAE Cc1cnn(C[C@H]2CN(c3nnc(CC(C)C)n3CC3(O)CCS(=O)(=O)CC3)CCO2)c1 1492623880 DNJJWJOFHYBFBO-GOSISDBHSA-N 466.608 0.827 0 10 JCAE C[C@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCC(=O)N(C)C)C[C@@H](C)O1 1494362763 HSJZQMNPQMMJHT-OWCLPIDISA-N 458.585 0.093 0 10 JCAE CCN(Cc1cnn(C)c1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCO1 1502059437 HTPATWVKEVSGLQ-IAGOWNOFSA-N 453.569 0.550 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(NC(C)=O)CC3)n2C[C@@H]2CCCS(=O)(=O)C2)CCOC1 1502682772 DTDATGACLAXUKW-LAUBAEHRSA-N 469.608 0.860 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C[C@H]4CCCO4)CC3)n2CC(=O)NCC(F)(F)F)CCOC1 1502725232 HVOBBVKVHPEFNC-OXQOHEQNSA-N 490.527 0.910 0 10 JCAE CNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccccc2CN2CC[C@H](O)C2)CC1 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Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1ccncc1 20830591 PXKGIBAHHCTYQO-UHFFFAOYSA-N 475.556 0.806 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)N1CCC(C(N)=O)CC1)N2C(C)=O 21926035 LXVMOUUIXZBBCU-LJQANCHMSA-N 450.561 0.719 0 10 JCAE COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)c3ccc(OC)cc3)[C@@H](O)[C@@H](O)C2)C(N)=O)cc1 25428430 LMXQIBPSJMIUMD-MYGLTJDJSA-N 483.521 0.067 0 10 JCAE biogenic COC(=O)c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 33891517 GPHCGULNWCOPFC-QXQWVWGKSA-N 482.438 0.935 0 10 JCAE COc1c(OC[C@@H](O)CN2CCOCC2)ccc2c1N=C(NC(=O)c1cccnc1C)N1CCN=C21 140726252 JGNRMIWLBBNSMU-KRWDZBQOSA-N 494.552 0.964 0 10 JCAE O=C(N[C@@H]1CCO[C@@H]1C(=O)N[C@@H]1C(=O)NC[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 757545766 QYTRYQJYDOTHMO-PBASOCQRSA-N 479.489 0.998 0 10 JCAE Cn1cnc2c1c(=O)n(CCCOC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)c(=O)n2C 760428929 YDNHCGGLACLOKP-UHFFFAOYSA-N 483.934 0.389 0 10 JCAE CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 1125168814 LIPGPSBWUDIIQV-UHFFFAOYSA-N 452.577 0.897 0 10 JCAE O=C(CNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)NCCN1CCOCC1 1143964433 HATUCTRLOKTRTI-UHFFFAOYSA-N 456.540 0.179 0 10 JCAE Cc1c(NC(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)cccc1S(=O)(=O)NC1CC1 1160547155 DAPVMAGNEPONHY-MRXNPFEDSA-N 450.561 0.555 0 10 JCAE COc1cc(OC)cc(N2CC[C@@H](N3CCN(S(=O)(=O)Cc4ccon4)CC3)C2=O)c1 1191329085 BHNWKODHMTZKOE-LJQANCHMSA-N 450.517 0.945 0 10 JCAE O=C(Nc1cn2cc(Br)ncc2n1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 1269490910 DHDXLODAUSIWOD-SECBINFHSA-N 455.294 0.596 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2CCS(=O)(=O)C(C)(C)C)C1 1286904303 HDQAGWIRJXDFTG-MRXNPFEDSA-N 454.597 0.832 0 10 JCAE CC(C)CN1C[C@@H]2CN(c3nnc(CN4CCCC4=O)n3CCCC(=O)N(C)C)CCN2C1=O 1287732991 BLHWNCXLBRTADV-SFHVURJKSA-N 474.610 0.851 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@@](C)(C(N)=O)C2)n1CCNC(=O)Cc1cccc(F)c1 1288086949 AWEVNEDKHZIURC-JOCHJYFZSA-N 459.526 0.616 0 10 JCAE Cc1cccc(N(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(O)CCN(C)C2)c1 1289432114 IDUMHYBPEGKDDQ-RXVVDRJESA-N 464.592 0.754 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CC(=O)N(C)C[C@H]3C)n2CCc2ccc(S(N)(=O)=O)cc2)n1 1290614999 FZBWPRLYRYNNCY-QGZVFWFLSA-N 486.602 0.697 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc(C)n2Cc2ccccc2S(=O)(=O)N(C)C)CC1 1291827863 CWTBKUZSUOTFTM-QGZVFWFLSA-N 477.635 0.922 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1C[C@H]1CCOC[C@H]1OC 1292125727 FIEFLGCSCJIQRZ-LZLYRXPVSA-N 486.639 0.718 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(F)cc2F)C1 1299021781 FAIJXZKGXACNRR-UTKZUKDTSA-N 498.556 0.900 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(C)(C)CN2CCCC2)CCO1 1299144149 DKVZXUKBVAMGGR-IRXDYDNUSA-N 468.624 0.253 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(-c3cnccn3)nnc2N2CC[C@H](C(=O)OC)C2)c1 1299291453 BZNJIDRYWKBDFR-HNNXBMFYSA-N 457.516 0.691 0 10 JCAE CC(=O)N1CCCN(c2nnc(Cc3csc(C)n3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1301705120 ADVXOEOEXLTZRI-LJQANCHMSA-N 468.605 0.242 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(-c4cnccn4)n3CCOCCN(C)C)C[C@@H]2C)CC1 1301765211 LGBOICHVZBMIHE-GHTZIAJQSA-N 471.610 0.302 0 10 JCAE COCCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(OC)nc2)CC1 1301874064 FPMLMPMATRHECH-OAHLLOKOSA-N 453.569 0.109 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc(C(=O)Nc2ccccn2)n1CCC1(O)CCOCC1 1303771260 CYCJQNSGUMTHNF-HNNXBMFYSA-N 466.564 0.726 0 10 JCAE CC(C)CN1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)NCc3ccccc3)CC2)C1 1311440335 FNNJWESZCLDGMY-HXUWFJFHSA-N 453.609 0.705 0 10 JCAE CCNC(=O)N1CCN(c2nnc(Cc3ccccn3)n2CC(=O)NCC(F)(F)F)CC1 1313998721 BLSBTDDVYPRTCU-UHFFFAOYSA-N 454.457 0.794 0 10 JCAE CN(C)c1cccnc1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1314662763 COUNSAWSYDBKGS-CABCVRRESA-N 468.605 0.313 0 10 JCAE CN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCCCC1=O)[C@@H]1CCSC1 1314690249 GPCHIXOHQJJIQD-SJORKVTESA-N 486.664 0.955 0 10 JCAE COC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCc2cnn(C)c2)CC1 1315122993 AAFUNVFVHCYVCA-INIZCTEOSA-N 451.553 0.435 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC(CC(N)=O)CC3)n2Cc2ccccc2)C1 1316353611 AVMMWXWJGLMAJN-SFHVURJKSA-N 462.576 0.751 0 10 JCAE CC(C)NC(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CC[C@H](CN2CCOCC2)C1 1360260636 HROATNIWADSDDE-GOSISDBHSA-N 470.578 0.999 0 10 JCAE CS(=O)(=O)N1CCC[C@@H]1CNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1458091310 CLTUQIFUOHNXCC-QGZVFWFLSA-N 459.590 0.180 0 10 JCAE COc1ccccc1N1C[C@H](C(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)CC1=O 1458805549 GIEOMLYKDFEMEN-IAGOWNOFSA-N 451.545 0.701 0 10 JCAE COC(=O)C1(O)CCN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(C(C)C)cc2)CC1 1466123646 GCSHXQBCSHCZHD-WMZOPIPTSA-N 454.545 0.460 0 10 JCAE CNS(=O)(=O)c1ccc(CNC(=O)NCCN(C)S(=O)(=O)c2cccs2)s1 1467825683 FALIQHGZKDPYCF-UHFFFAOYSA-N 452.605 0.838 0 10 JCAE C[C@H]1CN(C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccc(Cl)cc2)C[C@@H](C)N1CCO 1468118798 BJFSHLGCYQORJR-RVKKMQEKSA-N 459.996 0.787 0 10 JCAE O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CC[C@H](O)[C@@H](CO)C1 1469078125 GHETZLVZGMOCAU-ABAIWWIYSA-N 453.344 0.830 0 10 JCAE Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)C[C@@H](O)CN3CCOCC3)CC2)cc1 1477409008 HLJGTQXPNZKXIE-LJQANCHMSA-N 454.593 0.483 0 10 JCAE CC(C)(C)NC(=O)CN1CCC(CNC(=O)NC2CCN(S(=O)(=O)C3CC3)CC2)CC1 1478089723 CEDGPKHJUKMHCN-UHFFFAOYSA-N 457.641 0.869 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCO[C@H](C(=O)NC)C2)n1CCN1CCN(C)C(C)(C)C1 1497085423 DYDFRNASFQOUND-SFHVURJKSA-N 478.642 0.174 0 10 JCAE CCN(CC)C(=O)CN1CCCN(c2nnc(-c3ccccn3)n2CCC(=O)N2CCOCC2)CC1 1501769293 AXZNKQJWEFJNEC-UHFFFAOYSA-N 498.632 0.970 0 10 JCAE CCOC(=O)N[C@H]1CCCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCCN2S(C)(=O)=O)C1 1502534452 HOUCZFRFFDUHFX-DLBZAZTESA-N 497.622 0.539 0 10 JCAE CCOC1CC(O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)CCN2CCOC(C)(C)C2)C1 1502962371 CYIOMNGOSRUHMN-LYGNXSNRSA-N 485.651 0.657 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)[C@H]3CCCN3C)CC2)n1Cc1ccc(C)n(C)c1=O 1503097427 CKMWTGUXYNYRFE-LJQANCHMSA-N 457.579 0.613 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2cccc(C)n2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1503280723 BNZIRQBARNIYKS-UHFFFAOYSA-N 490.634 0.332 0 10 JCAE CN(C)S(=O)(=O)CCn1c(N2CCN(c3ccc(C(N)=O)cn3)CC2)nnc1C(C)(C)C 1503406684 ICMNBBFIEMLUMG-UHFFFAOYSA-N 464.596 0.288 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(Cc3ccc(F)cc3)n2Cc2cnn(CCOC)c2)CCO1 1503777064 DQXBZHBYYHIBDZ-IBGZPJMESA-N 457.510 0.850 0 10 JCAE CNC(=O)CCn1c(-c2ccccc2OC)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1503810313 FEOMBGFBRVTXPQ-UHFFFAOYSA-N 464.530 0.910 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc(-c3cnn(C)c3)n2CCOCCS(C)(=O)=O)CC1 1508183724 SFCPILBZSZPNAB-UHFFFAOYSA-N 453.569 0.187 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2CCCNS(C)(=O)=O)CC1 1508217390 RVYKTXLMJLUBEO-HXUWFJFHSA-N 472.612 0.317 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2ccc3c(c2)CCO3)CCO1 1508372143 DHVGQQVVYQJFAD-DNVCBOLYSA-N 492.602 0.407 0 10 JCAE C[C@H]1COCCN1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(F)(F)F)CC1 1510212055 CENJIYGMYMULFY-LSDHHAIUSA-N 483.561 0.293 0 10 JCAE Cc1cc(CN2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CC3([S@](C)=O)CC3)CC2)no1 1510685022 HNYGXTZSGZDMMJ-QLCIJSRNSA-N 485.636 0.418 0 10 JCAE Cc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](Cn3cccn3)C2)cn1 1510871487 FCOBHYKFKVXMJU-FUHWJXTLSA-N 460.564 0.742 0 10 JCAE Cc1ccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCCC[C@H](S(C)(=O)=O)C2)c(=O)n1C 1510887186 ADPXDRKKAKPWBZ-MSOLQXFVSA-N 497.643 0.639 0 10 JCAE Cc1nc(C)n(C[C@@H]2CCCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CCCC(=O)N(C)C)C2)n1 1511721191 CMTJEJSZJOTKIE-CRAIPNDOSA-N 495.654 0.882 0 10 JCAE CC[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](C(=O)NC)C1)N1CCCC1 1513430754 CFEYRFZMELKIJN-IXDOHACOSA-N 455.629 0.725 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNC(=O)c2ccco2)C[C@@H](C)O1 1514121546 DVRLMLYDTZXGJQ-RBSFLKMASA-N 454.553 0.915 0 10 JCAE CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(S(=O)(=O)CC)CC1 1514470591 ABHQDJQWBIAJJI-INIZCTEOSA-N 463.626 0.815 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(Cc3cccnc3)n2Cc2ncnn2C(C)(C)C)CC1 1516980465 FKEQYSZLXCKKEB-UHFFFAOYSA-N 466.594 0.869 0 10 JCAE CNC(=O)CCCN(C)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CCC(=O)N1CCOCC1 1517559740 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JCAE CN1CCN(NC(=O)Nc2ncccc2OCC(=O)c2ccc3c(c2)N(C)C(=O)CO3)CC1 1858807248 PRJPPUSGJYGKLB-UHFFFAOYSA-N 454.487 0.982 0 10 JCAE COc1cccc(N2C[C@H](C(=O)N3CCN(C(=O)[C@H](c4ccccc4)n4cnnn4)CC3)CC2=O)c1 1860164144 MQNOHSGAMWWTOM-XXBNENTESA-N 489.536 0.995 0 10 JCAE CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCCS(=O)(=O)N(C)C)cc1O2 1860286836 VJACHNBNWOGFPD-UHFFFAOYSA-N 467.544 0.419 0 10 JCAE CCn1cc(C(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)NCCCN2CCOCC2)ccc1=O 1861234513 UOCHIYNXDXFRDZ-HSZRJFAPSA-N 498.580 0.973 0 10 JCAE CCN1CCN(C(=O)[C@@H](C)NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)CC1 1862163154 ZMEBPZLLXHJJFW-IEBWSBKVSA-N 460.575 0.764 0 10 JCAE CCOC(=O)CCN(C)C(=O)[C@H](C)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1862251064 JLUMNSKVWNIVBS-AWEZNQCLSA-N 489.978 0.891 0 10 JCAE COc1cccc([C@H]2C(C(=O)NCc3ccccc3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1O 1865716264 WTINSDGUOIFNLE-INIZCTEOSA-N 464.478 0.809 0 10 JCAE CCN(CC)CCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1C(=O)O 1865720568 CEQXUXUGLGCBMZ-KRWDZBQOSA-N 499.568 0.715 0 10 JCAE CCOc1cc([C@H]2C(C(=O)N3CCC[C@H](CO)C3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)ccc1O 1865737135 KIKSFMZFQBLQDA-GUYCJALGSA-N 486.525 0.114 0 10 JCAE CCOC(=O)[C@H]1CCCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(F)cc2)C1 1865738033 ZQNWPKGMNCYKNM-HOCLYGCPSA-N 486.500 0.719 0 10 JCAE COc1ccc([C@@H]2C(C(=O)N3CCC(N(C)C)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OC 1865739698 UQNHTSVFTMUNFZ-GOSISDBHSA-N 499.568 0.348 0 10 JCAE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](CO)C(=O)Nc2ccc3nc[nH]c3c2)cc1OC 1866804050 BMXQTIUYMJBNCE-QGZVFWFLSA-N 476.511 0.860 0 10 JCAE CCN1CCN(C(C)(C)CNC(=O)[C@@H](CO)NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 1867344645 NLKJAJCKBRSBOM-QGZVFWFLSA-N 466.579 0.335 0 10 JCAE COC(=O)CNC(=O)CCNC(=O)CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1867520872 YVQJSWGEACMFNV-UHFFFAOYSA-N 466.450 0.013 0 10 JCAE CCOC(=O)c1ccccc1NC(=O)COc1cn(CCO)c(CN2CCN(C)CC2)cc1=O 1870392353 OGALQOQNLYUYCV-UHFFFAOYSA-N 472.542 0.782 0 10 JCAE CCCCNC(=O)COc1cn(CCN2CCOCC2)c(CN2CCN(C(C)=O)CC2)cc1=O 1870516147 BBXYJCLPWZKOSL-UHFFFAOYSA-N 477.606 0.140 0 10 JCAE COCCNC(=O)COc1cn(Cc2ccccc2C)c(CN2CCN(CCO)CC2)cc1=O 1870519917 MKQSSDSWJVODQE-UHFFFAOYSA-N 472.586 0.456 0 10 JCAE O=C(COc1cn(CCN2CCOCC2)c(CN2CCC(CO)CC2)cc1=O)NC[C@@H]1CCCO1 1870542597 WYNCYLHWYGLFHP-QFIPXVFZSA-N 492.617 0.059 0 10 JCAE CN(C)CCCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CN1CCOCC1 1870550941 XTVAHXQTSUFLDS-HXUWFJFHSA-N 450.580 0.648 0 10 JCAE CNC(=O)COc1cn(C[C@H](C)O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1=O 1870568492 DKVPOLIFWWEELI-KRWDZBQOSA-N 472.542 0.400 0 10 JCAE Cc1nnc(NC(=O)COc2cn(CCO)c(CN3CCN(c4ncccn4)CC3)cc2=O)s1 1870572708 YMFXWYPSSFGBCR-UHFFFAOYSA-N 486.558 0.130 0 10 JCAE COC(=O)c1sc(NC(=O)COc2cn(CC(C)C)c(CN(CCO)CCO)cc2=O)nc1C 1870582515 AQDLDSMNFNVDNR-UHFFFAOYSA-N 496.586 0.860 0 10 JCAE COCCCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CN(C)CCO 1870582882 JSFUUCZBUJCBPL-UHFFFAOYSA-N 482.559 0.878 0 10 JCAE COCCN(CCOC)Cc1cc(=O)c(OCC(N)=O)cn1CCOc1ccc(OC)cc1 1870669222 DUIHOXQNVNOARK-UHFFFAOYSA-N 463.531 0.895 0 10 JCAE CC(C)OCCCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCOCC2)n1 1871509858 KWGIZWCYKDGMAS-UHFFFAOYSA-N 451.553 0.748 0 10 JCAE CCN1CCN(c2nc(=NCCCN(C)C)[nH]c(=Nc3cc(OC)c(OC)c(OC)c3)[nH]2)CC1 1871566393 UBBRJFHULGNIML-UHFFFAOYSA-N 474.610 0.990 0 10 JCAE O=C1CSC(=O)N1CCN=c1nc(N2CCC3(CC2)OCCO3)[nH]c(=Nc2ccccc2)[nH]1 1871601307 PBQMIPPJQXPUKQ-UHFFFAOYSA-N 471.543 0.910 0 10 JCAE COc1ccc(OCCNC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(CCN(C)C)C3)CC2)cc1 1872933004 JJBGLOXWKPSENP-IBGZPJMESA-N 460.575 0.839 0 10 JCAE CN(C)CCN1C[C@@H](C(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)CC1=O 1872986550 JGBUTRCGKSEFEU-RBUKOAKNSA-N 455.559 0.120 0 10 JCAE O=C1C[C@@H](C(=O)N2CCN(C[C@@H]3CCCN4CCCC[C@H]34)CC2)CN1CCCN1CCOCC1 1872992180 JHOZQUZLVBFOJU-RBZQAINGSA-N 475.678 0.966 0 10 JCAE O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CN1CCCN1CCOCC1 1873010646 WYOSVIPDALHRDZ-GOSISDBHSA-N 499.033 0.744 0 10 JCAE CCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 1889548399 FIRRSSGTTDLZRF-SFHVURJKSA-N 471.587 0.818 0 10 JCAE O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCN(c2nccc(N3CCOCC3)n2)CC1 1890055813 KKTJTTJNVMGWNN-UHFFFAOYSA-N 461.526 0.886 0 10 JCAE CCn1cc(C(=O)N2CCN(c3cc(=O)n(C)c(O)n3)CC2)c(=O)c2cc3c(cc21)OCO3 1890819451 BZYSWTPRJVGOOP-UHFFFAOYSA-N 453.455 0.512 0 10 JCAE O=C1CO[C@@H](C2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)CN1 1891062036 VUGPROSDWNKZIB-VQIMIIECSA-N 453.536 0.980 0 10 JCAE O=C([C@@H]1SCC(=O)N(C2CC2)[C@@H]1c1cccnc1)N1CCN(S(=O)(=O)C2CC2)CC1 1892325865 ULELVEACSPVARN-RTBURBONSA-N 450.586 0.866 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](NC(=O)[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)CCO1 2080690453 RXMFJBIELZYHGK-DGADGQDISA-N 459.540 0.516 0 10 JCAE CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N1CCN(C(=O)OC(C)(C)C)[C@H]2CS(=O)(=O)C[C@@H]21 2080872726 GKXCRJOOSRIVRK-KKUMJFAQSA-N 477.580 0.507 0 10 JCAE Cn1nnc(Br)c1S(=O)(=O)N1CCN(CCNC(=O)OC(C)(C)C)CC1 2118091330 SAPRAKVPBONGEB-UHFFFAOYSA-N 453.363 0.409 0 10 JCAE C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1COCC2(CN(C(=O)OC(C)(C)C)C2)O1 2253541268 OLLKJUUIEGVQCL-RRFJBIMHSA-N 459.540 0.782 0 10 JCAE COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1O 2297660753 WKUHPOMCLBLCOV-KMKNWIINSA-N 462.407 0.059 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H]2C(CNC(=O)[C@@]3(O)CCN(C(=O)OC(C)(C)C)C[C@@H]3O)[C@@H]2C1 2311297160 MYWORZPJROBBQV-FENNVDPPSA-N 455.552 0.948 0 10 JCAE CC(C)(C)OC(=O)NCC(CO)(CO)N[C@@]1(C(=O)O)C[C@H](NC(=O)OC(C)(C)C)C1(C)C 2323284809 LPBPJMCCUNZWPL-YEJXKQKISA-N 461.556 0.971 0 10 JCAE NC(=O)C[C@@H](NC(=O)C=Cc1ccc(Br)cc1)C(=O)NCCCN1CCOCC1 2330517981 RAGSZDRVNBVCTM-QGZVFWFLSA-N 467.364 0.661 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CCO[C@@H](CC(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2333603486 FGMDFFHAXMYAOV-MAPUTHEBSA-N 473.567 0.906 0 10 JCAE O=S(=O)(CCO)CCNS(=O)(=O)c1ccc(Br)cc1Br 2360914309 WRPZUMOSMDAKFT-UHFFFAOYSA-N 451.158 0.897 0 10 JCAE COC[C@](CCCNC(=O)OC(C)(C)C)(NC[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)C(=O)O 2377384223 RUDNHPJEWLCPOY-YDGQEPMXSA-N 491.582 0.692 0 10 JCAE NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(N3C(=O)CCCC3=O)cc2)cc1 12202019 FCCBRWCMUIIHJC-UHFFFAOYSA-N 451.526 0.899 0 10 JCAE Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)C[C@@H](SC[C@H](N)C(=O)O)C3=O)cc2)n1 16900782 LWFRMLWIWZZVLN-LSDHHAIUSA-N 479.540 0.671 0 10 JCAE COC(=O)CCCNC(=O)C1=C[C@H](NC(=O)c2ccc(SC)cc2OC)[C@@H](O)[C@@H](O)C1 25186638 WKDREEBHQRDSQK-TXPKVOOTSA-N 452.529 0.637 0 10 JCAE biogenic COC(=O)c1ccc([C@@H]2N[C@](Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)[C@@H]3C(=O)N(CCO)C(=O)[C@@H]23)cc1 106777179 UAINTZMVYRKGGT-RAZUEPIFSA-N 497.460 0.685 0 10 JCAE CC[C@H](C)[C@H](N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)O)C(C)C 198773535 RNKXRNFBEXQPKV-ZDRBWGSPSA-N 485.626 0.126 0 10 JCAE Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)CC2)n1 585471202 DOYOQGCRZRKQEG-KRWDZBQOSA-N 464.526 0.955 0 10 JCAE O=C(NCCCN1CCCS1(=O)=O)C(=O)Nc1cccc(C(=O)NCc2ccccn2)c1 587981624 HSIHZYYRHFWKFB-UHFFFAOYSA-N 459.528 0.492 0 10 JCAE O=C(C(=O)N1CCN(CN2C(=O)N[C@](c3ccccc3)(C(F)(F)F)C2=O)CC1)N1CCCC1 728561747 VVDPTAPJKVRWDD-FQEVSTJZSA-N 467.448 0.720 0 10 JCAE NC(=O)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 1135929962 AEEISGFYOMCPEO-SFTDATJTSA-N 456.518 0.746 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NCCNc3cnccn3)ccc2F)CC1 1136424269 RVVZODAVFLMPBB-UHFFFAOYSA-N 450.496 0.310 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c([C@H]3CCC(=O)N3)nnc2N(C)C2CCN(S(C)(=O)=O)CC2)C1 1286858902 DFDRTJWVPXXIHI-SJLPKXTDSA-N 481.623 0.348 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C)n3CCCN3CCC[C@@H]3C(=O)N(C)C)C[C@H]2C)CC1 1286887280 QFZBTXDVPPPZML-STZQEDGTSA-N 474.654 0.518 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC(CC(=O)N2CCCC2)CC1 1288272004 DMKIXBZMWBGXKW-GOSISDBHSA-N 495.650 0.786 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H]2[C@@H]2CCCO2)n1CCN1CCCS1(=O)=O 1288844724 CBHDWACKLZNVFZ-JYJNAYRXSA-N 476.625 0.072 0 10 JCAE Cc1nccn1CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC(C)(C)[C@H]1C 1290524573 GKNQAUQIRZEHQL-NVXWUHKLSA-N 467.596 0.820 0 10 JCAE CC[C@H](C)N(C)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](C)(C(N)=O)C1 1291772751 BQUPIQMTKFBIAP-FTRWYGJKSA-N 471.628 0.043 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H](C)CN2CCOCC2)CCN1CCOC 1293582808 FXLSLNZJUOUUQR-AQNXPRMDSA-N 463.627 0.745 0 10 JCAE CCn1cnnc1Cn1c(-c2cnccn2)nnc1N1CC[C@H](C(=O)NCC(F)(F)F)C1 1295959751 FLLFRQNIBLPDLB-LBPRGKRZSA-N 450.429 0.900 0 10 JCAE CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCc2ncnc(O)c2C1 1296617161 CYYBIWBCEFBJJP-INIZCTEOSA-N 452.920 0.954 0 10 JCAE Cn1cc(-c2nnc(N3CCOC(C)(C)C3)n2CCS(=O)(=O)N2CCSCC2)cn1 1298817925 ACBIPZPTZOFKQT-UHFFFAOYSA-N 455.610 0.672 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(-c3cccc(C)n3)nnc2N2CCNC(=O)CC2)c1 1299292046 GHLBIXTUMSDBPE-UHFFFAOYSA-N 455.544 0.931 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cccn2C)nnc1N1CCN(Cc2cccc(F)c2)C(=O)C1 1299307855 DKKKIZYGUORDTL-UHFFFAOYSA-N 475.550 0.821 0 10 JCAE CO[C@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2CCS(=O)(=O)CC2)C1 1300771127 DHKAXLZPIYHQGN-IRXDYDNUSA-N 491.636 0.051 0 10 JCAE COC[C@@H](Cn1c(-c2nn(C(C)C)c(=O)c3ccccc23)nnc1N1CCNC(=O)C1)OC 1301011229 BVNCJUPVBNWAAQ-OAHLLOKOSA-N 455.519 0.834 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2sc(C)nc2C)CC1 1301735642 ADTHDFPYTJQEPW-MRXNPFEDSA-N 483.620 0.401 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(Cc4ccccn4)n3CCOCCN(C)C)C[C@@H]2C)CC1 1301768174 SYCZUMWVGWFNSQ-NZQKXSOJSA-N 484.649 0.831 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(=O)Nc4ccccn4)n3CC(C)(C)O)C[C@H]2C)CC1 1301768613 XWLZJADGAVILRX-AEFFLSMTSA-N 470.578 0.685 0 10 JCAE COCCN1C[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@H]3OCCC[C@@H]3C2)CC1=O 1301859606 DSCIXAFOXNUYAE-BSDSXHPESA-N 484.623 0.389 0 10 JCAE CC(C)Cc1nnc(N2CCN(Cc3cscn3)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1302964472 HALWFNGYYWXWMP-IBGZPJMESA-N 454.622 0.805 0 10 JCAE CC(C)OCCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)NCC(F)(F)F)CC1 1303569545 CAHAJALBCVZEDO-CQSZACIVSA-N 461.489 0.455 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc(-c2cnn(-c3ccccc3)c2)n1CCS(=O)(=O)N(C)C 1303773325 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1711369254 DGDGTMWRMZLGIP-PXNSSMCTSA-N 476.553 0.916 0 10 JCAE CNC(=O)CCN(C)c1nnc([C@@H]2CCCCO2)n1CCS(=O)(=O)N1CCSCC1 1711390524 DZOSRSNYZNXHOC-HNNXBMFYSA-N 460.626 0.471 0 10 JCAE COC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2CCOCC2)CC1 1711451151 CTFDCMYHWYAKTE-QGZVFWFLSA-N 471.580 0.427 0 10 JCAE COc1cccc(CC(=O)N2CCN(c3nnc(C(=O)N4CCCC4)n3CC(=O)NC(C)C)CC2)c1 1711922583 IASJPQWWYLFMAL-UHFFFAOYSA-N 497.600 0.939 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(N(C)C)CCCCC2)CC1=O 1712486942 FBCDTTNMUWXYRA-SFHVURJKSA-N 482.651 0.740 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCO[C@H](Cn3cccn3)C2)n1Cc1ccc(S(C)(=O)=O)cc1 1723620432 DJRWSHYGULBNMN-SFHVURJKSA-N 487.586 0.970 0 10 JCAE Cc1cccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)n2CCS(=O)(=O)NC(C)C)n1 1724503800 DCANHOLCULJIKN-UHFFFAOYSA-N 471.609 0.058 0 10 JCAE C[C@H]1CN(c2nnc(CCN3CCN(c4ccccc4)CC3)n2CCNS(C)(=O)=O)CCCO1 1726715306 CJVVMFUOJQWKPO-FQEVSTJZSA-N 491.662 0.807 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(C(=O)Nc2ccccn2)n1CC1(O)CCN(C(C)C)CC1 1727645545 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JCAE CN(C)S(=O)(=O)c1cccc2c1CCN(C(=O)COc1ccc(S(N)(=O)=O)cc1)C2 1640534647 CSORYYROXKUSTK-UHFFFAOYSA-N 453.542 0.548 0 10 JCAE CN(CCCC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O)C1=NS(=O)(=O)c2ccccc21 1641540622 DCVYHZXVQIACPG-CVEARBPZSA-N 466.560 0.944 0 10 JCAE C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1nnc2c(=O)[nH]ccn12 1649009615 GKKAJTNPYSMRBN-SNVBAGLBSA-N 458.422 0.762 0 10 JCAE CC(C)(C)OC(=O)N1CC(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)C1 1652787544 FSPYUCXAALEFEY-UHFFFAOYSA-N 452.533 0.943 0 10 JCAE C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[C@@H](N2CCOC2=O)C1 1654151275 CDTHZFDVQIQILL-DOTOQJQBSA-N 452.533 0.561 0 10 JCAE CN(C)S(=O)(=O)CCCS(=O)(=O)NC[C@H](c1ccccc1Cl)N1CCOCC1 1660663214 HGJFRVWHMDAILD-QGZVFWFLSA-N 454.014 0.914 0 10 JCAE CC(C)(C)OC(=O)N1CCN(C(=O)CNS(=O)(=O)c2cnn(CC(F)(F)F)c2)CC1 1661528134 AFOPIWZCVAEOIY-UHFFFAOYSA-N 455.459 0.803 0 10 JCAE C[C@@H]1[C@H](NS(=O)(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)CCS1(=O)=O 1665427176 DNODQIPYSRXYAA-BXKDBHETSA-N 450.482 0.381 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O=C1NCCC[C@H]1NC(=O)[C@H]1CN(C(=O)c2cncnc2)CCN1C(=O)NC1CCCCC1 25429701 BMHGDMRZBHHNGT-QZTJIDSGSA-N 457.535 0.040 0 10 JCAE biogenic COc1ccc(Br)c(C(=O)N[C@@H]2C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@H]2O)c1 36367919 WEGUKTJLERYARR-TVFCKZIOSA-N 498.374 0.624 0 10 JCAE biogenic CCCN1CCN(C(=O)CN2C(=O)CCCc3cc(S(=O)(=O)N4CCOCC4)ccc32)CC1 65078908 SEKRMINOIPMWPB-UHFFFAOYSA-N 478.615 0.931 0 10 JCAE CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)CC1 85651725 JKOZDIUVXUSCGJ-UHFFFAOYSA-N 497.595 0.886 0 10 JCAE COCCN1[C@@H]2CCN(Cc3c(C)nn(C)c3C)C[C@@]2(C(=O)N2CCOCC2)CCS1(=O)=O 575560273 UEOGUHPSEWZKLL-IRLDBZIGSA-N 483.635 0.138 0 10 JCAE COC(=O)c1sccc1S(=O)(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1 585481102 FXYDIAUQNLJNJQ-UHFFFAOYSA-N 466.589 0.587 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C[C@@H](O)COc2ccc(C(=O)OC)cc2OC)CC1 609046690 SYUKBZCQCKLNLO-GOSISDBHSA-N 493.582 0.952 0 10 JCAE CC(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccc(O)nc4)CC3)cc2S1(=O)=O 726863052 ABJYCKCFYIUTBH-UHFFFAOYSA-N 458.496 0.938 0 10 JCAE NC(=O)C1(CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CCCC1 1136765987 AQUXCACWEVCVAV-UHFFFAOYSA-N 450.561 0.462 0 10 JCAE C[C@H](C(=O)NCCS(=O)(=O)NC[C@H]1CCCCO1)N1CCN(c2ccc(F)cc2)CC1 1136814369 BYSFGPZZHUGYDY-YLJYHZDGSA-N 456.584 0.941 0 10 JCAE O=C(CC1OCCO1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1 1151803224 FBHBJRNJALJXAU-OAHLLOKOSA-N 455.533 1.000 0 10 JCAE CN(C(=O)OC(C)(C)C)c1cccc(C(=O)N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1 1160655933 FIFOILCMLSAVAO-ROUUACIJSA-N 453.561 0.974 0 10 JCAE Cc1cc(C)nc(N2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CC(C)(C)O)CC2)n1 1289351756 GOPJSOKGULMYTD-OAHLLOKOSA-N 452.585 0.393 0 10 JCAE Cc1cccc(-c2nnc(N3CCN(C)C(=O)C3)n2CCNS(=O)(=O)c2ccccc2)n1 1289980700 HFGBAHJIQZNCAA-UHFFFAOYSA-N 455.544 0.905 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCN(C)C(=O)[C@H]3C)n2C[C@H]2CCN(S(C)(=O)=O)C2)n1 1290640032 HHSBFHLRUMDDKY-SJORKVTESA-N 464.596 0.088 0 10 JCAE CCN(C)C(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1nccs1 1295072111 BYTQMEHPSISRPK-ZDUSSCGKSA-N 457.582 0.182 0 10 JCAE CCN(CC)C[C@H]1CCN(c2nnc(C(=O)NC(C)C)n2CCN2CCN(C(C)=O)CC2)C1 1295502222 BLGPUJAEXFZYKD-HXUWFJFHSA-N 462.643 0.749 0 10 JCAE COc1cc(N2CCS(=O)(=O)CC2)ccc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1 1296666680 CPZJZJRNXUHMCK-UHFFFAOYSA-N 453.542 0.759 0 10 JCAE CN(Cc1ccc([S@](C)=O)cc1)c1nnc([C@@H]2CCC(=O)N2)n1CC(=O)NCC(F)F 1298318812 CMBPLSJQNFUVGZ-PSKUBERUSA-N 454.503 0.984 0 10 JCAE COC[C@@H]1CN(c2nnc(Cn3nc(C)cc3C)n2C[C@H]2CCCCS2(=O)=O)CCO1 1301404751 GHQGKTMLHRIXJM-ZWKOTPCHSA-N 452.581 0.959 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCNS(C)(=O)=O)CC12CCCCC2 1301731963 FBSNHXNSEVTUOV-KRWDZBQOSA-N 481.623 0.540 0 10 JCAE CC(C)Cc1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1Cc1ccc(N(C)C)nc1 1302943357 FHYHRYYNXKUQKR-UHFFFAOYSA-N 470.622 0.967 0 10 JCAE C[C@H](CN1CCOCC1)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H]1CCOC1 1303758519 CEFUJIAPEWJGAM-GUDVDZBRSA-N 486.639 0.052 0 10 JCAE C[C@H](CN1CCOCC1)Cn1c(Cc2ccncc2)nnc1N1CCC(NS(C)(=O)=O)CC1 1303761940 HCFPTKSEAXSBNG-GOSISDBHSA-N 477.635 0.750 0 10 JCAE C[C@@H]1CCC[C@](Cn2c(CN3CCCC3=O)nnc2N(C)CCNS(C)(=O)=O)(N(C)C)C1 1304983772 FSBBBESTLSRRMG-UTKZUKDTSA-N 469.656 0.896 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CCC=CO2)CC1 1305642986 FGMACNKIHRVBLP-KSZLIROESA-N 483.639 0.618 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc(Cc3ccccn3)n2C[C@H]2COCCO2)CC1 1305646819 ARHIWJNCBMKSDG-ICSRJNTNSA-N 457.579 0.716 0 10 JCAE CCS(=O)(=O)C[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1 1309320703 CCYOGMVCVCCNEL-SNVBAGLBSA-N 452.498 0.629 0 10 JCAE CN(C)C(=O)CCCn1c(-c2ccc[nH]2)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1314633863 DGJAAISYKJWLQK-UHFFFAOYSA-N 451.535 0.962 0 10 JCAE COCCN(C)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)O[C@H](C(F)(F)F)C1 1316067028 ALPYRDRBKJTNDF-IHRRRGAJSA-N 472.534 0.623 0 10 JCAE C[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCc2cccc(C(N)=O)c2)CCN1S(C)(=O)=O 1316493910 BVRTZCGTQVCLBH-INIZCTEOSA-N 489.602 0.326 0 10 JCAE O=C1CCN(c2nnc(C(=O)NCc3ccc(Cl)cc3)n2CC(=O)NCC2CC2)CCN1 1316571610 GQHWQOJNDJHRRH-UHFFFAOYSA-N 459.938 0.714 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H](C2CC2)N(C)C)CC1 1360301457 AXFIDPLHZYYKFL-IBGZPJMESA-N 460.627 0.387 0 10 JCAE C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)c1nnc(-c2cnccn2)n1C[C@@H]1COCCO1 1360441281 BLTYYTYSKIOOSV-GDBMZVCRSA-N 459.532 0.995 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](S(C)(=O)=O)C2)n1CC(C)(C)c1ccccn1 1360684955 GTMLNCHWLZXZCS-CABCVRRESA-N 470.621 0.884 0 10 JCAE NS(=O)(=O)c1ccc(N2CCN(C(=O)Cn3ccc(Br)cc3=O)CC2)cc1 1441405499 FWLNJQRKWMUNKM-UHFFFAOYSA-N 455.334 0.607 0 10 JCAE Cc1cc(O)nc(C(C)(C)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1 1460136506 CHOXBRVFYJXGAQ-UHFFFAOYSA-N 451.524 0.988 0 10 JCAE CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)[C@@H]1CCCN1C 1463938134 CHCMIIOZBDHNFH-INIZCTEOSA-N 458.968 0.852 0 10 JCAE O=C([C@@H]1CSCN1C(=O)CNS(=O)(=O)c1c[nH]c2ncccc12)N1CCSCC1 1464538360 GKVWRUMWXKKMTC-ZDUSSCGKSA-N 455.587 0.318 0 10 JCAE CN1C[C@@H](NC(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCC1=O 1468903066 FLFAXJKTLNJYBF-HNNXBMFYSA-N 452.533 0.485 0 10 JCAE COCc1nc2n(n1)C[C@@H](NC(=O)NCc1ccc(N3CCCS3(=O)=O)c(F)c1)CC2 1469297872 GUVMTWKFOSEPJP-AWEZNQCLSA-N 452.512 0.918 0 10 JCAE C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)Nc3ccc4c(c3)CC(=O)N4C)CC2)C[C@H](C)O1 1476538471 FTGQJNYIKJPDCC-GJZGRUSLSA-N 451.549 0.709 0 10 JCAE O=C(NC[C@@H](c1cccs1)N1CCOCC1)N1CCN(S(=O)(=O)c2cc[nH]n2)CC1 1477234667 DKXOHZZQFQRMRV-HNNXBMFYSA-N 454.578 0.561 0 10 JCAE CS(=O)(=O)N1CCN(CCNC(=O)N2CCC[C@]3(CC(=O)c4ccccc4O3)C2)CC1 1477723875 CDIRUJJRDDTECI-NRFANRHFSA-N 450.561 0.773 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCS(C)(=O)=O)C[C@@]2(CCCOC2)O1 1494340339 BMKHUWHYNUINGN-GPMSIDNRSA-N 476.621 0.389 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc(-c3ccc(C)o3)n2CC(=O)N2CCOCC2)CC1 1496305808 CJWCSFMGKMKGCP-QGZVFWFLSA-N 473.578 0.742 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(C)C)CC1 1499312822 ATYUOJFCYYGRBO-JKSUJKDBSA-N 454.597 0.762 0 10 JCAE CC[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(O)CCO[C@@H]2C)C1 1499501365 FCFGTZCKQGGDOX-PDOICOKGSA-N 457.597 0.777 0 10 JCAE CCCNC(=O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1501201357 GXFAYDNTCYFALL-OAHLLOKOSA-N 487.586 0.732 0 10 JCAE CCN1CCN([C@H]2CCN(c3nnc(C(=O)Nc4ccccn4)n3CC(=O)N(C)CC)C2)CC1 1502332195 FUYUSGSJPZEZNJ-SFHVURJKSA-N 469.594 0.620 0 10 JCAE CCn1nc(-c2nnc(N(C)CCC(=O)NC)n2CC2(S(C)(=O)=O)CC2)c2ccccc2c1=O 1502362448 CUZDEZJIABMICP-UHFFFAOYSA-N 487.586 0.824 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@@]1(O)CCO[C@@H]1C 1503244156 BUXKJAVMCDRMDG-QRWLVFNGSA-N 486.616 0.759 0 10 JCAE CCS(=O)(=O)NCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C)c2ccccc2C1 1503276881 FXYPYWGMOAAXIO-UHFFFAOYSA-N 461.592 0.910 0 10 JCAE CN(c1nnc(Cc2cccnc2)n1CCS(C)(=O)=O)C1CCN(S(C)(=O)=O)CC1 1503424053 FBIAGLXZZJGPPT-UHFFFAOYSA-N 456.594 0.169 0 10 JCAE CNC(=O)C(C)(C)Cn1c(CCc2ccc(OC)cc2)nnc1N1CCN(S(C)(=O)=O)CC1 1503700180 CRBHPFWTLLHYKU-UHFFFAOYSA-N 478.619 0.926 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cn3ccc(C)cc3n2)C1 1503745175 ICTKXHMYMFYLEY-CVEARBPZSA-N 474.591 0.855 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@](C)(O)c2cccs2)CC1 1503821422 GJJQHOZXSDSWRV-SCLBCKFNSA-N 471.609 0.319 0 10 JCAE CC(C)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2([S@@](C)=O)CCC2)[C@H](C)C1=O 1509403120 FNCWALYCOXJMFO-ADKURLETSA-N 488.680 0.883 0 10 JCAE CC[C@H](C)c1nnc(N2CCN(S(=O)(=O)Cc3ccon3)CC2)n1C[C@@]1(O)CCO[C@@H]1C 1513044026 BBYHYFFVXYDQQL-YRNRMSPPSA-N 468.580 0.972 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3ccc[nH]3)n2C[C@H]2CC(=O)N(CCOC)C2)CC1 1515993940 HXCJGJANGLKRFO-KRWDZBQOSA-N 458.567 0.026 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)OC(C)(C)C)CC1 1516010388 CFKRVYAUYWYWEZ-OAHLLOKOSA-N 485.611 0.556 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(Cc3cn4ccccc4n3)n2CCS(=O)(=O)CC)C1 1516024896 DGEIECZLJSZVCS-QGZVFWFLSA-N 495.631 0.469 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(c4ncc(F)cn4)CC3)n2CCNC(=O)C(C)C)CCOC1 1516211738 AYOMBAJPGAZMRJ-QFIPXVFZSA-N 476.557 0.958 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCN(C)CC(F)(F)F 1517454379 BTPFIPRJINNTPN-KBPBESRZSA-N 468.546 0.883 0 10 JCAE COC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCn2ccnc2C)CC1 1517715304 CZWCUEGIVVYMEI-MRXNPFEDSA-N 451.553 0.664 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(CS(C)(=O)=O)CC2)C[C@@H]1C 1519217284 ABRPMYIJLXNBJW-IRXDYDNUSA-N 489.664 0.162 0 10 JCAE CS(=O)(=O)N1CCN(c2nnc(COc3ccccc3F)n2C[C@H]2CCS(=O)(=O)C2)CC1 1519545280 CNNXNPLLLUFKHS-OAHLLOKOSA-N 487.579 0.513 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@@H]3CCCOC3)n2CCOCCS(C)(=O)=O)CC1 1540931501 DLQNTROTJXKKLM-QGZVFWFLSA-N 457.597 0.680 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc(CCc3ccccc3)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1540942598 FGCIPKGJHFATEP-NFBKMPQASA-N 475.615 0.918 0 10 JCAE CC(C)(C)NC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](CN2CCOCC2)C1 1541196426 AFXBUYMCHZNYRZ-QZTJIDSGSA-N 482.651 0.644 0 10 JCAE CC(C)C(=O)NC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cnnn2C)CC1 1541270394 FTSOEZHNKZKOTC-CQSZACIVSA-N 450.569 0.098 0 10 JCAE O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCN(CCn2cncn2)CC1 1544541577 DAABTIKBEFNSPH-UHFFFAOYSA-N 450.540 0.662 0 10 JCAE CCCN1CCC(N(C)c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](C)N2CCOCC2)CC1 1547182979 GHBZDUWRNUEPFQ-MSOLQXFVSA-N 471.672 0.920 0 10 JCAE CCNC(=O)C(C)(C)Cn1c(CN2CCCC2=O)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1547749841 AVXZMYZRJLEDKI-QGZVFWFLSA-N 488.637 0.352 0 10 JCAE CN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCN1S(C)(=O)=O)C1CCC1 1554078224 CUBVOWLQEJZGJL-HZPDHXFCSA-N 476.625 0.024 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@@H]3CCCCO3)n2CCOc2ccc(S(C)(=O)=O)cc2)CCO1 1554446159 AKEZBKJOFATXAC-RBUKOAKNSA-N 493.586 0.953 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNC(=O)c2ccc(C)cc2)CCO1 1555380206 DGKLNFQLKASQRB-AEFFLSMTSA-N 480.591 0.478 0 10 JCAE COCC[C@@](C)(O)Cn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCC[C@H](C(N)=O)C1 1555425265 AVKFEKXLTLSJOJ-FDDCHVKYSA-N 472.594 0.941 0 10 JCAE CS(=O)(=O)N1CCN(c2nnc(-c3cnccn3)n2CCCn2cc(Br)cn2)CC1 1555810181 AAAOPTMHXLFUMN-UHFFFAOYSA-N 496.395 0.866 0 10 JCAE O=C(Cn1c(C2CC2)nnc1N1CCC[C@H](N2CCCS2(=O)=O)C1)NCC(F)(F)F 1556015160 HZRXNXRSXRWVCW-ZDUSSCGKSA-N 450.487 0.838 0 10 JCAE C[C@@H]1C[C@@H]1N1C[C@H](NS(=O)(=O)C[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)CC1=O 1561310081 HIRJEXFYISTXRU-YSHGAJCASA-N 451.545 0.953 0 10 JCAE C[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1 1562135104 CKQKKVYMFVIQRC-APWZRJJASA-N 472.571 0.923 0 10 JCAE CC(=O)N1CCC(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN3CCCC[C@@H]3C2)CC1 1596013844 PJOPJHHFDNAMEM-VQIMIIECSA-N 467.640 0.821 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(C(C)(C)C)n3CCNS(C)(=O)=O)C[C@H]2C)CC1 1596137760 XSEVYXDZIJPDCB-AEFFLSMTSA-N 469.656 0.504 0 10 JCAE CC(C)OCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCOC[C@@H]2C)CC1 1611114193 AVVQBRWLRGTHNL-VQTJNVASSA-N 484.667 0.448 0 10 JCAE CC(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1 1611153596 HGDSMPXUODHZTQ-NRFANRHFSA-N 454.575 0.944 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc(Cn2ccc3ccccc32)n1C[C@]1(O)CCS(=O)(=O)C1 1611639310 FDCBROONFVGEHQ-HRAATJIYSA-N 495.627 0.700 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)OC[C@@H]3C2)n1Cc1ccc(N(C)C)nc1 1611710754 DWLLOKULGHJMPS-ZFWWWQNUSA-N 464.552 0.038 0 10 JCAE Cc1cccc(-c2nnc(N3CCC[C@H](S(=O)(=O)N4CCOCC4)C3)n2CCC(=O)N(C)C)n1 1612205844 ADHFPSZXCKIYRB-SFHVURJKSA-N 491.618 0.758 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1CCCN1C[C@@H](C)C[C@H](C)C1 1612675273 DQUMPNGWDQKSMG-ROUUACIJSA-N 469.656 0.866 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1ncnn1C(C)(C)C 1612880551 GKTXNCOKUDCGGI-KBPBESRZSA-N 450.569 0.242 0 10 JCAE CCc1nc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)C[C@H]2CCN(C(C)=O)C2)no1 1613866811 BLQRSXHHGQINDL-DZGCQCFKSA-N 468.584 0.381 0 10 JCAE CO[C@@H]1CN(C(C)=O)CCCN(CC(=O)Nc2cc(C)on2)CCCCOC[C@@H](O)[C@@H]1O 1615106168 BLCQHLXXHHRHNW-OPYAIIAOSA-N 456.540 0.009 0 10 JCAE CN1CCOc2ccccc2C(=O)N[C@@H](C(=O)NCCc2ccc(F)cc2)CC(=O)N(C)CC1=O 1615133691 DKZHBBAYVNYDJM-HXUWFJFHSA-N 484.528 0.982 0 10 JCAE COCC(=O)NC[C@]1(O)CN(Cc2ccc(OCCN3CCC(C)CC3)c(OC)c2)C[C@@H]1O 1615141929 WAIOKRGAWDXFJB-UPVQGACJSA-N 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CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NCCCN2CCCS2(=O)=O)cc1 585735888 MNMJIACGMBCAEX-LJQANCHMSA-N 471.601 0.974 0 10 JCAE O=C(CCN1C(=O)c2ccccc2C1=O)OCCN1CCN(C(=O)c2ccnc(O)c2)CC1 586387098 QPCGEIJDNKXLRL-UHFFFAOYSA-N 452.467 0.775 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)C(=O)Nc2cccc(OCC(=O)OC)c2)CC1 609052356 AAKQKZVVJGIYFM-UHFFFAOYSA-N 490.538 0.434 0 10 JCAE C=Cc1cn([C@H]2C[C@H](F)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)nc1O 725381472 DHAFUBBGUNPATM-DJLDLDEBSA-N 496.170 0.561 0 10 JCAE COC[C@@H](ONC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 757457381 RBUDKUCDIFXMAX-LJQANCHMSA-N 471.466 0.789 0 10 JCAE CS(=O)(=O)CC[C@@H](C(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1)c1ccccc1 1126666588 CUANOKAKFRGWMF-GOSISDBHSA-N 455.558 0.867 0 10 JCAE CN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCN(C(=O)N3CCCC3)C2)cc1 1128911549 HTVHIUWDQDPBKR-QGZVFWFLSA-N 450.561 0.959 0 10 JCAE NS(=O)(=O)N1CCC(C(=O)N2CCC(O)(c3scnc3Br)CC2)CC1 1155925275 FMQHNTGORVHMKG-UHFFFAOYSA-N 453.384 0.631 0 10 JCAE C[C@@H](NC(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1)[C@H]1CCN(Cc2ccccc2)C1 1225091752 AHSHDJMHIUFEAZ-MJGOQNOKSA-N 455.563 0.569 0 10 JCAE C[C@H](NC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1)c1ccc([S@](C)=O)cc1 1225624837 CEQXJGFDUGGHAK-OFJJUDJNSA-N 457.622 0.304 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2CCN2CCN(C)C(C)(C)C2)C1 1286904255 GALMZKIBFDNSMO-LJQANCHMSA-N 460.627 0.645 0 10 JCAE CC(C)NC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CCCCC2)CC1 1288227969 HCZFQSIQKDPAQM-INIZCTEOSA-N 455.629 0.868 0 10 JCAE CCCN(CC)CCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1294505140 GOPURLQMLYHYJZ-UHFFFAOYSA-N 464.615 0.722 0 10 JCAE CCCN1CC[C@@H](Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCN(CC(=O)NC(C)C)CC2)C1 1294654946 BCZDZHYKUQQOFI-MOPGFXCFSA-N 460.627 0.608 0 10 JCAE Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(O)CCN(C(C)C)CC3)CC2)cc1 1294990454 GTTLQTNOMMDGRY-UHFFFAOYSA-N 452.621 0.653 0 10 JCAE CCN1CCN(CCCn2c(N3CCN(C(=O)CN4CCOCC4)CC3)nnc2C(C)(C)C)CC1 1296212725 CARPXCFNZBYZGK-UHFFFAOYSA-N 490.697 0.584 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2Cc2cccc(NC(C)=O)c2)CC1 1296282567 HRTBUNMSCXOHAE-UHFFFAOYSA-N 470.578 0.681 0 10 JCAE COC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2CCOCC2)CC1 1299443055 AHUFZERVDYNJTR-KRWDZBQOSA-N 486.595 0.316 0 10 JCAE COCc1ccccc1Cn1c(C(=O)N2CCCC2)nnc1N1CCN(S(C)(=O)=O)CC1 1301171160 GLQGZTIWOAKCLY-UHFFFAOYSA-N 462.576 0.790 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1301714214 WXOUJWLWKLLTKC-FXAWDEMLSA-N 455.581 0.422 0 10 JCAE CC(=O)N1CCN(CCn2c(C(=O)Nc3ccc(C)c(C)c3)nnc2N2CCN(C)C(=O)C2)CC1 1301762866 CEPAJENWDBYUQD-UHFFFAOYSA-N 482.589 0.590 0 10 JCAE CC(=O)Nc1ccc(Cn2c(C(=O)N3CCCC3)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)cn1 1301777970 GSCOSPRGXVLYLB-QGZVFWFLSA-N 475.575 0.929 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C[C@H](O)COc3ccccc3)CC2)n1CC1(O)CCC1 1303407354 FOBKKOZOHRUIKP-IBGZPJMESA-N 472.590 0.893 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(C[C@H]2CCOC2)CC1 1303471482 GKZUDYMHMLALJT-MSOLQXFVSA-N 456.613 0.268 0 10 JCAE CNS(=O)(=O)c1cc(NC(=O)CN2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)ccc1C 1308066891 DPLVRDQYEGKUNN-INIZCTEOSA-N 456.565 0.755 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN2CCCCCC2)C1 1314009006 GLCUSRMKMMBWMV-IRXDYDNUSA-N 453.613 0.623 0 10 JCAE COCC(C)(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)c2ccccn2)CC1 1315764527 CBZDZGPOWLWOIB-INIZCTEOSA-N 479.607 0.918 0 10 JCAE COCCN1C[C@@H](Cn2c(Cc3ccccn3)nnc2N2CCCN(C(C)=O)CC2)CC1=O 1316115356 HMJBVCNLGFGVSN-IBGZPJMESA-N 455.563 0.817 0 10 JCAE COCCN1CCN(c2nnc(Cc3ccccc3OC)n2C[C@@H](C)N2CCOCC2)CC1=O 1316135162 HRVPIEKRHSKKFO-LJQANCHMSA-N 472.590 0.893 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC[C@@H](C(N)=O)C3)n2CCCN2CCCCC2)C1 1316354747 HOSBESOGXHEGQS-MSOLQXFVSA-N 483.639 0.189 0 10 JCAE C[C@H]1CN(c2nnc(-c3cc(Br)c[nH]3)n2C[C@@H]2COCCO2)CCN1S(C)(=O)=O 1316495836 HHMLBTVIMHMBDN-GXTWGEPZSA-N 489.396 0.921 0 10 JCAE CS(=O)(=O)CCS(=O)(=O)c1ccccc1C(=O)NCCN1C(=O)Cc2ccccc21 1352083807 AEBVFHPCIWLYJP-UHFFFAOYSA-N 450.538 0.824 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc(Cc2ccncc2)n1C[C@@H]1CCCS(=O)(=O)C1 1360621509 BEQHJVIIJKLKEF-RDJZCZTQSA-N 455.606 0.958 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc([C@H]2COc3ccccc3O2)n1C[C@]1(O)CCN(C)C1 1360621745 DWTKZNPBMWENKK-FPDPHYFHSA-N 465.576 0.727 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(F)(F)F)CC2)n1C[C@@H]1CCS(=O)(=O)C1 1360707460 FAOLATCLODYSRC-STQMWFEESA-N 488.558 0.007 0 10 JCAE COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1 1463419586 BPWQCKKIONWLBE-JTQLQIEISA-N 455.352 0.890 0 10 JCAE CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2CCN([C@@H]3CCOC3)CC2)c1 1464026095 HQFIJMODYVMGTL-GFCCVEGCSA-N 453.380 0.948 0 10 JCAE NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)cc1 1464178814 GJQHBIFSCDCDJA-UHFFFAOYSA-N 453.542 0.426 0 10 JCAE CCOC(=O)CN1CCCN(C(=O)c2cc(S(N)(=O)=O)c(Br)s2)CC1 1465666591 CVKZUIPMDYWAGI-UHFFFAOYSA-N 454.368 0.869 0 10 JCAE CCc1ccc(C(=O)N2CC[C@@H](NC(=O)NC3CC3)C2)cc1S(=O)(=O)N1CCOCC1 1466689231 GZQUQAJWDVFRES-GOSISDBHSA-N 450.561 0.946 0 10 JCAE COC(=O)C1(NS(=O)(=O)c2cc(Br)cc(OC)c2)CCS(=O)(=O)CC1 1475234471 GJNPKDDKBKHEFX-UHFFFAOYSA-N 456.336 0.856 0 10 JCAE C[C@H]1COCCN1CCn1c(CN2CCCC2=O)nnc1N1CC[C@@H](C(=O)NCC(F)(F)F)C1 1494601419 FKSQIWICXPJKIT-JKSUJKDBSA-N 487.527 0.626 0 10 JCAE CC[C@@H](C)NC(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1496210420 IASDJEPYOPNIOX-QZTJIDSGSA-N 476.626 0.464 0 10 JCAE CCc1nn(C)c(OC)c1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](C)(C(=O)NC)C1 1498518264 GFKLTTBVTMGDKB-RNODOKPDSA-N 482.611 0.204 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(OC)c(OC)c3)n2CC2([S@](C)=O)CC2)CCO1 1503769782 BUAKPHXQJWKPCJ-IQVDJAOASA-N 463.560 0.825 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCOCCCO)C[C@@H]2C)CC1 1508230305 BARNERFPXLSEHJ-AZUAARDMSA-N 479.626 0.194 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCC=CO2)CC1 1509883040 CPCIWCRDQMVJOE-ROUUACIJSA-N 482.607 0.799 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)[C@H]2CCCc3c2cnn3C)n1CCC(=O)N1CCOCC1 1510147330 BTFKWWGIAWHELT-WBVHZDCISA-N 494.622 0.385 0 10 JCAE C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2C[C@@]2(O)CCN(C)C2)C[C@@H]1NC(=O)OC(C)(C)C 1512498318 GTFYEJHQBVFPKC-SAHWJRBASA-N 477.610 0.817 0 10 JCAE CCN1CCCC[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(=O)OC)C1 1515870190 GNWTZQWYQISZKG-KZNAEPCWSA-N 484.623 0.485 0 10 JCAE CCSc1cc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCNC(=O)C2)ccn1 1516881429 DMJHSKYPDNSJGW-HNNXBMFYSA-N 481.604 0.103 0 10 JCAE CN(C)C1(Cn2c(C(=O)Nc3ccccn3)nnc2N2CC[C@H](S(C)(=O)=O)C2)CCOCC1 1516987045 GZBHORKZQWRPGY-INIZCTEOSA-N 477.591 0.660 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(COc3cccc(C)c3)n2CC2(C(N)=O)CCOCC2)CCO1 1517542791 BFDCQISOGAGDIG-SFHVURJKSA-N 472.546 0.399 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1csc(C)n1 1517568921 DKBVMHCSGMDKCU-MRXNPFEDSA-N 485.636 0.581 0 10 JCAE CNC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](c2nc(C)cs2)C1 1517592856 GCQLECJVEKRWGX-KGLIPLIRSA-N 454.578 0.659 0 10 JCAE COC(=O)C1CCN(c2nnc(Cc3ccncc3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1517673757 FLMIYAGWLNGOLS-QGZVFWFLSA-N 462.576 0.935 0 10 JCAE COCCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2Cc3ccccc3O2)CC1 1519197282 DILFRMSZXZDCNV-AEFFLSMTSA-N 464.592 0.660 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2N(C)CCCC2(C)C)CC1 1519197937 HOPQRMKPCVCZSR-ZWKOTPCHSA-N 471.672 0.777 0 10 JCAE COc1ccc(OC)c([C@H]2C[C@@H]2C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1 1540750235 CRXRAODUQDZOMF-MJGOQNOKSA-N 452.577 0.444 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(N(C)C)nc2)C1 1541028407 FAEWITXEVQDUDN-RHSMWYFYSA-N 464.596 0.503 0 10 JCAE CC(C)Cc1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1C[C@H]1CCCN1S(C)(=O)=O 1541476293 CJQCARULPUZADF-JKSUJKDBSA-N 462.642 0.371 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc(C(=O)Nc2ccccn2)n1CCN1CCN(C)C(C)(C)C1 1543474562 DOINXELNOAEJJD-KRWDZBQOSA-N 469.594 0.618 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)n1Cc1nnn(C)n1 1544032360 FPIFFKMQTHDHCQ-OAHLLOKOSA-N 458.571 0.463 0 10 JCAE 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GTZWSRFISACLRT-SCTDSRPQSA-N 450.561 0.647 0 10 JCAE CC1(C)CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CCS1(=O)=O 1200204123 HAEJYZYZTPEIDB-UHFFFAOYSA-N 459.594 0.594 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCc3oncc3C2)C1 1286857116 OLIHNQGXHCUKBC-UKRRQHHQSA-N 451.553 0.698 0 10 JCAE CC(C)(O)Cn1c(Cc2ccccn2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1287100169 CVDNFZUJNNZIAR-GOSISDBHSA-N 464.592 0.666 0 10 JCAE CC(C)Cc1nnc(N2CCO[C@@](C)(c3cnn(C)c3)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1287488738 FHLPDSKOEDAUSS-WOJBJXKFSA-N 452.581 0.512 0 10 JCAE CC(C)N1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2C[C@]2(O)CCN(C)C2)CC1 1287997098 GIBWLAKOHSDFBH-QFIPXVFZSA-N 462.620 0.946 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)n1CCNS(C)(=O)=O 1288150990 GRIBMGUHZXCFDR-AWEZNQCLSA-N 473.600 0.411 0 10 JCAE Cc1ccc(NC(=O)c2nnc(N3CC[C@@H](C(N)=O)C3)n2CCC(=O)N2CCOCC2)cc1C 1289732326 CUXCOUPPSLBXOX-QGZVFWFLSA-N 469.546 0.708 0 10 JCAE Cc1nccnc1N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(C)(C)O)CC1 1290535672 CJDGPOIJKDZJSI-OAHLLOKOSA-N 452.585 0.474 0 10 JCAE CCC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@H](COC)C2)CCOCC1 1292434766 AQJMUMAWVWFFRX-ZWKOTPCHSA-N 487.623 0.669 0 10 JCAE COC[C@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C)OC 1296253106 DLZNJXDSORXNKX-HNNXBMFYSA-N 454.549 0.304 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3ccc(OC)c(OC)c3)n2C[C@@H]2COCCO2)C1 1296328359 BVWLICVFRIUMOC-SJORKVTESA-N 481.575 0.896 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(S(C)(=O)=O)CC3)n2C[C@@H]2CCCN2CC)CCOC1 1296660285 DNZAMXRAZCNWDO-PXNSSMCTSA-N 456.613 0.496 0 10 JCAE CCOCc1nnc(N2CCC(NS(C)(=O)=O)CC2)n1Cc1ncnn1-c1ccccc1 1297169864 AWYDMKOLZZXMFK-UHFFFAOYSA-N 460.564 0.962 0 10 JCAE O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCC(n2cnnc2O)CC1 1297288681 BMIFNVSANPKDRW-UHFFFAOYSA-N 450.340 0.950 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc(C(=O)NC(C)C)n2CCCc2cnn(C)n2)CC1 1297717003 DNKGEYQJXKFYKL-UHFFFAOYSA-N 481.627 0.428 0 10 JCAE CN(c1nnc(-c2ccc[nH]2)n1CCS(=O)(=O)N1CCSCC1)[C@@H]1CCS(=O)(=O)C1 1298144367 CVXIEQVDIQCFGH-CQSZACIVSA-N 474.634 0.275 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc(C(=O)Nc2ccccn2)n1CC(=O)NCC(F)(F)F 1298952382 CWSGDRXXOAJROU-NSHDSACASA-N 456.429 0.422 0 10 JCAE CO[C@@H](C)c1nc(Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)CC(=O)N2CCOCC2)cs1 1299522089 BLSQQNFWFSHWSV-ZFWWWQNUSA-N 463.564 0.736 0 10 JCAE COCC(=O)N1CCN(c2nnc(CNC(=O)c3cccs3)n2CCNC(=O)C2CC2)CC1 1300899331 FCUMELDVPDQCBP-UHFFFAOYSA-N 475.575 0.091 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4cccnc4)n3CC(=O)NC(C)C)C[C@H]2C)CC1 1301768580 XMEGJEIPGSCQTM-XLIONFOSSA-N 454.579 0.854 0 10 JCAE CS(=O)(=O)[C@H]1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCCN2CCC(O)CC2)C1 1302437916 AGMXHVWVFRSWMX-KRWDZBQOSA-N 477.591 0.396 0 10 JCAE O=C1CC[C@H](c2nnc(N3CCN(CC(F)(F)F)CC3)n2CCS(=O)(=O)CC2CC2)N1 1303096806 CUWMSUYULJMZST-CQSZACIVSA-N 464.514 0.738 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)C2CCN(S(C)(=O)=O)CC2)n1CCS(=O)(=O)C(C)(C)C 1303326702 DRZWJBPURCIFIT-UHFFFAOYSA-N 492.668 0.490 0 10 JCAE Cc1c(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)CCN2C[C@H](C)O[C@H](C)C2)cnn1C 1304115385 CHWAWLXCTFZXBD-SOLBZPMBSA-N 465.624 0.816 0 10 JCAE CCCN1CC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)OC[C@H]3C2)C1 1307031125 CVTSQNHFBRDURQ-HRCADAONSA-N 455.585 0.261 0 10 JCAE CCn1cccc(Cn2c(C)nnc2N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)c1=O 1313849641 HJHIZUNYMPMVAL-UHFFFAOYSA-N 455.563 0.757 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCCC(C)(C)C1 1314887978 FLURVAWNZNPNNT-INIZCTEOSA-N 461.654 0.783 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@@H]3CCCN3C(=O)OC(C)(C)C)n2CC2(O)CCOCC2)CCO1 1315014680 DOLWLFOWVRCHDI-IRXDYDNUSA-N 494.593 0.843 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC[C@H](C(N)=O)C3)n2CCCN2CCCCC2)C1 1316354758 HOSBESOGXHEGQS-ROUUACIJSA-N 483.639 0.189 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCSC(C)C)CC1 1359376468 AIKXAKQVKRRMLC-KRWDZBQOSA-N 474.653 0.811 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2CCN(CC(F)(F)F)CC2)CC1 1359382435 ICTRYHFMDFZUJW-CQSZACIVSA-N 495.572 0.831 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(-c4cnn(C)c4)n3CCC(=O)N(C)C)C[C@H]2C)CC1 1359399006 JDBWNTAXAUSBBD-VQIMIIECSA-N 457.583 0.146 0 10 JCAE CC(C)CN1CCN(c2nnc(Cc3cccnc3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1360029785 AJSXKHXFYRSWHW-UHFFFAOYSA-N 462.620 0.982 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN([C@H](C)C(=O)NC3CC3)CC2)n1C[C@H]1CCCS(=O)(=O)C1 1360234575 GLVQDSMHGFTTKY-IAGOWNOFSA-N 495.650 0.030 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(CC3CC3)CC2)n1CC1(C(N)=O)CCCC1 1360708720 BQGRFZODEWIFCB-OAHLLOKOSA-N 453.613 0.466 0 10 JCAE Cc1ccc(C(=O)NCCn2c(C(=O)NC(C)C)nnc2N2CCN3C(=O)NC[C@H]3C2)cc1 1361117429 GMEDDSPKHLJGAG-KRWDZBQOSA-N 454.535 0.369 0 10 JCAE CN(C)C1CCN(CCNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 1445288247 DWFHWWYGQTUHFU-UHFFFAOYSA-N 452.621 0.782 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@H](N2CCN(C(=O)NC[C@H]3CCN(S(C)(=O)=O)C3)CC2)C1 1478220989 BRNNURDCRCDXNP-SJORKVTESA-N 459.613 0.605 0 10 JCAE CCCNC(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CCOCC2)C[C@@H]1C 1501166838 DWPDRJKEDSAVTN-ROUUACIJSA-N 482.651 0.786 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C[C@H]2CCCO2)CC1 1502370033 BJYOYRYYAMUVBY-IAGOWNOFSA-N 485.655 0.352 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C)[C@H](C)C1 1502384097 HGCJTNZQFSJHQZ-OAGGEKHMSA-N 456.613 0.866 0 10 JCAE CCOCc1nnc(N2CCN(S(=O)(=O)Cc3ccon3)CC2)n1CCC(=O)N1CCCCC1 1503116608 HXTQIKYOIUOFGG-UHFFFAOYSA-N 495.606 0.857 0 10 JCAE CN(CCn1cccn1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCCS(=O)(=O)C1 1503616822 AWEPEBXYYMHLFK-JKSUJKDBSA-N 456.594 0.338 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cn3ccc(C)cc3n2)C1 1503745178 ICTKXHMYMFYLEY-JKSUJKDBSA-N 474.591 0.855 0 10 JCAE CNC(=O)CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ncnn1-c1ccccc1 1503797411 BBMBNPVSIJOGAL-CQSZACIVSA-N 461.552 0.090 0 10 JCAE COc1ccc(CCc2nnc(N3CCCN(S(C)(=O)=O)CC3)n2C[C@@H]2COCCO2)cc1 1504227533 FEIXCHSQPBIMMZ-HXUWFJFHSA-N 479.603 0.959 0 10 JCAE CC(C)Cc1nnc(N2CCN(c3cnn(C)c3)CC2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1509212540 BRHVGTKQTGZUPJ-KRWDZBQOSA-N 450.613 0.818 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)CC(=O)N2CCOCC2)n1C[C@@H](C)N(C)c1ccccc1 1510151125 HOUZHSHPNHZYRZ-QZTJIDSGSA-N 493.634 0.708 0 10 JCAE Cc1cnn(C[C@H]2CN(c3nnc(C(=O)NC(C)C)n3CC3(S(C)(=O)=O)CC3)CCO2)c1 1511414363 DEHAEJHBIRQPPK-MRXNPFEDSA-N 465.580 0.404 0 10 JCAE CCc1nc(C)c(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(S(C)(=O)=O)CC2)o1 1513729360 FBSUQNUXFYXHRX-CQSZACIVSA-N 472.593 0.169 0 10 JCAE CCCC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS(=O)(=O)CC2)CC1 1514359828 FQTALURGMIJSNC-OAHLLOKOSA-N 461.610 0.426 0 10 JCAE CN(C[C@@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCCCO2)C1)S(C)(=O)=O 1517224653 DWMDFELHGOCJMT-BBWFWOEESA-N 454.597 0.906 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2CCOCC2)C[C@@H](C)O1 1518926809 GPDIBNNXBZKJIE-NEWSRXKRSA-N 487.623 0.668 0 10 JCAE CS(=O)(=O)[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC(=O)NCc2ccccc2)C1 1519508292 HHCUWUOXCVIYBT-SJORKVTESA-N 460.560 0.559 0 10 JCAE COC(=O)[C@@H]1C[C@H](C(=O)OC)CCN1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1520253899 ATGQYORQJUJVTN-WBVHZDCISA-N 454.501 0.274 0 10 JCAE CC(C)C(=O)NC[C@@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCN(S(C)(=O)=O)C2)C1 1541273439 CHCYNDTXUDXSED-OKZBNKHCSA-N 495.650 0.499 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H]3NC(=O)OC[C@H]3C2)n1CCCN(C)CC(F)(F)F 1541950177 CEIWHYKZSLNEMG-MJBXVCDLSA-N 497.544 0.707 0 10 JCAE O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC[C@H](CNC(=O)C(F)(F)F)C1 1544881410 DFRHXVNIWVBIEE-MRXNPFEDSA-N 452.433 0.975 0 10 JCAE CCCC(=O)N[C@@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2([S@](C)=O)CC2)C1 1546813224 GVSXGWCVAOBHBR-KHFRWJKUSA-N 471.649 0.976 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CCOC)[C@H](C)C3)n2CCN2CCCS2(=O)=O)CCOC1 1547914963 ALDVEOZISPHBDM-NQIIRXRSSA-N 486.639 0.123 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(CC2CCCC2)nnc1N1CCN2C(=O)NC[C@H]2C1 1548327842 CLJFAXHDJAAWGQ-KRWDZBQOSA-N 453.613 0.896 0 10 JCAE CN(C)C(=O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N(CCS(C)(=O)=O)C1CC1 1552728957 FYDPUNNTKHEYGD-UHFFFAOYSA-N 469.589 0.450 0 10 JCAE COc1ccccc1CN(CCO)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H](C)N1CCOCC1 1555087991 HJQXINFCDZHRFT-UYAOXDASSA-N 493.630 0.908 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCCCCC2)CC1 1555207926 DNBBCHUGEVPMAB-SFHVURJKSA-N 482.651 0.788 0 10 JCAE COC[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](C)O[C@@]2(CCO[C@H]2C)C1)OC 1555255475 FROMIIOYKVYXCS-GHHWKCCRSA-N 458.581 0.614 0 10 JCAE COC(=O)[C@@H]1CC[C@@H](C(=O)OC)CN1S(=O)(=O)c1ccc2c(c1)CCN(C(C)=O)CC2 1561757706 CIDGMJFHDOKNHC-MJGOQNOKSA-N 452.529 0.749 0 10 JCAE Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCN(Cc3c(C)noc3C)CC2)[C@H](C)O)cc1 1595872798 BXXQTCPQULCNBQ-OXJNMPFZSA-N 450.561 0.972 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(C)C)n3CCNS(C)(=O)=O)C[C@@H]2C)CC1 1596133133 AVMZYCJKGKNJSB-FUHWJXTLSA-N 455.629 0.330 0 10 JCAE CC(=O)N1CCN(CCn2c(-c3ccc[nH]3)nnc2N2CC[C@H](C(=O)NCC(F)(F)F)C2)CC1 1596282066 AXQQOBPSZNKHFF-INIZCTEOSA-N 482.511 0.942 0 10 JCAE Cc1cc(CN2CCN(c3nnc(C(=O)NC(C)C)n3C[C@H]3CCS(=O)(=O)C3)CC2)no1 1611956027 HJBWMVFWHWFSJG-MRXNPFEDSA-N 465.580 0.470 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(COC)CCOCC1 1614067104 IBUGGFRKNATWJP-HUUCEWRRSA-N 458.585 0.046 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc(Cn3nc(C)cc3C)n2CC(=O)NC(C)C)CC1 1615052880 HLULNZTVGCXWHD-UHFFFAOYSA-N 480.639 0.963 0 10 JCAE CN1CCN(C(=O)CN2CCC(N(C)C(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)CC1 1615428761 DLXPVVDCPWVOJX-GOSISDBHSA-N 459.566 0.875 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cn3ccc(C)cc3n2)CC1 1615954499 DKRKHTYYVSPNDT-INIZCTEOSA-N 489.606 0.744 0 10 JCAE Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N2CCN(c3ccccc3)CC2)cc1 1616106395 VJRSBJHVGCVCMC-WBADGQHESA-N 461.584 0.585 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2C[C@@](C)(O)C(C)C)CCOC1 1616253013 HYIJNYRMQOYGAB-FGZHOGPDSA-N 452.600 0.547 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2C[C@@](C)(O)C(C)C)CCOC1 1616253015 HYIJNYRMQOYGAB-YADHBBJMSA-N 452.600 0.547 0 10 JCAE 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CN(CC(=O)NCc1ccc(CN2CCC(C(N)=O)CC2)cc1)S(=O)(=O)c1cccnc1 1436750406 HNSWHBLIHBJDQQ-UHFFFAOYSA-N 459.572 0.716 0 10 JCAE CCOC(=O)CNC(=O)[C@@H]1COCCN1C(=O)c1cnc2c(cnn2Cc2ccccc2)c1 1448450297 HNVSODHANHALKR-IBGZPJMESA-N 451.483 1.000 0 10 JCAE COC(=O)[C@]1(F)CCN(S(=O)(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C1 1463281039 CZNBZHJKRRGSQA-KRWDZBQOSA-N 450.510 0.292 0 10 JCAE COc1ccc(C(=O)N2CCS(=O)(=O)[C@H]3CCC[C@@H]32)cc1S(=O)(=O)N1CCOCC1 1468067197 BGCJXAKSGRBZLQ-RDJZCZTQSA-N 458.558 0.508 0 10 JCAE O=C(c1ccn(-c2cccc(C(F)(F)F)c2)n1)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 1472497301 HPQVIYMSVSSVNI-IRXDYDNUSA-N 458.462 0.807 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3nnc([C@H]4CCC(=O)N4)n3C[C@@](C)(O)C(C)C)CC2)cn1C 1492693211 BJTNAQSWCLMFDF-IIBYNOLFSA-N 494.622 0.189 0 10 JCAE CCCC(=O)NC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCN2CCCO)CC1 1499906229 BTYBEORPBMWWQJ-QUCCMNQESA-N 496.678 0.912 0 10 JCAE CCCCn1cc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(S(C)(=O)=O)CC2)c(C)n1 1500516143 HUENWGGFZBAVQB-UHFFFAOYSA-N 466.612 0.851 0 10 JCAE CCCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1cccc(OC)c1 1500687601 CXPUVJXGJDAIHW-GOSISDBHSA-N 480.591 0.896 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc(Cc3ccncc3)n2C[C@@]2(O)CCO[C@H]2C)CC1 1501785232 BYYQOEHVBZVODO-CYFREDJKSA-N 471.606 0.794 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3cnccn3)n2CCC(=O)NC(C)(C)C)C1 1502474311 DHQJKZAXFQWAIL-AWEZNQCLSA-N 450.569 0.558 0 10 JCAE CN(CCN1CCOCC1)c1nnc([C@H]2CCCCO2)n1CC1(O)CCS(=O)(=O)CC1 1503618061 DEXFVABRZLBSHR-QGZVFWFLSA-N 457.597 0.228 0 10 JCAE CN(CCOC(C)(C)C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)F 1503626409 GKGMKPSHODWZQP-CYBMUJFWSA-N 482.554 0.244 0 10 JCAE COc1ccccc1-c1nnc(N(C)[C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N(C)C 1504373105 CQCZMZMUOTVLLN-AWEZNQCLSA-N 457.578 0.468 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1508236505 GXQBFNRVPCOCSQ-WIYYLYMNSA-N 484.623 0.411 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3ccc(Cl)nc3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1508240940 HQBIGVPBTGKBFV-SFHVURJKSA-N 454.940 0.212 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](CNC(=O)c3ccccc3)C2)n1CC(=O)N(C)C 1510192048 AORSRZJHPCMWFS-SJORKVTESA-N 491.618 0.623 0 10 JCAE Cc1ccc(C)c(OCc2nnc(N3CCN(C)C(=O)C3)n2C[C@]2(O)CCS(=O)(=O)C2)c1 1510746334 FOUOOTJGHPRZST-OAQYLSRUSA-N 463.560 0.302 0 10 JCAE CCn1cc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@H](C(F)(F)F)C2)cn1 1515780456 GLLCZEVQGUHZGV-CABCVRRESA-N 493.512 0.643 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3cccc(Br)c3)n2Cc2nnn(C)n2)CC1 1515990403 IFMBBOMFDOSPIX-UHFFFAOYSA-N 489.382 0.538 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC[C@H](NC(C)=O)C3)n2CCN2CCN(C(C)=O)CC2)CCOC1 1516189451 BEKFMDCAGPUYFO-REWPJTCUSA-N 477.610 0.199 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CCOC)C(=O)C3)n2C[C@H]2CCCCS2(=O)=O)CCOC1 1516221593 IFMMTJMCOXQJQG-UTKZUKDTSA-N 485.607 0.193 0 10 JCAE CN(C)C(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCCN(Cc2cnn(C)c2)CC1 1516964298 GPQDRNPVZMDYGV-GOSISDBHSA-N 478.623 0.104 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc(Cc3ccccn3)n2CCS(=O)(=O)N2CCSCC2)C1 1517514464 GILNJIWTQGMJQA-KRWDZBQOSA-N 493.659 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CCC[C@@H]1NC(=O)[C@@H](CCCCNC(=O)c2ccc(F)cc2)NC(=O)COCCOCCNC1=O 2085548641 XCBBBXZAKLIKIG-VQTJNVASSA-N 494.564 0.659 0 10 JCAE CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2O)(C(N)=O)CC1 2197425281 WMMKYDRXLUOTEP-RCDICMHDSA-N 486.566 0.090 0 10 JCAE CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](C(=O)NCC(CO)(CO)NC(=O)OC(C)(C)C)CO1 2258300911 AZQNTDMGQIPRIK-HUUCEWRRSA-N 461.556 0.671 0 10 JCAE CS(=O)(=O)[C@@H]1CSCCN1S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2270528792 CFMIIYIZFIEMQK-ZIAGYGMSSA-N 466.559 0.115 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)OC(C)(C)C)C2 2270670089 QOCLMQSBWOGVCC-QRQCRPRQSA-N 473.567 0.624 0 10 JCAE CS(=O)(=O)[C@@H]1CCCC[C@H]1NS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2286012379 QEFGBSDQWINVJR-OWCLPIDISA-N 462.546 0.641 0 10 JCAE C[C@@H](NS(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O)[C@@H]1CCCS(=O)(=O)C1 2286046427 XVOAOYSTMRIKTE-FVQBIDKESA-N 462.546 0.499 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)CN[C@]1(C(=O)O)C[C@H]2[C@@H]1CCN2C(=O)OC(C)(C)C 2326135936 VHYDWMGFBUSCQS-DGCWBMGLSA-N 459.540 0.677 0 10 JCAE CN1CCN([C@H](CN)C2(NC(=O)OC(C)(C)C)CCOCC2)[C@H](CNC(=O)C(F)(F)F)C1 2341431350 WRRZTAXXSNDCRO-HUUCEWRRSA-N 467.533 0.682 0 10 JCAE Cn1cc(Br)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CC(N)=O)n1 2369381625 ITSIOSHFOOZSBB-JTQLQIEISA-N 466.358 0.668 0 10 JCAE CCOC(=O)CCC(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OCCOc1ccccc1 13996950 LOEKDWVJXIEURE-MRXNPFEDSA-N 465.528 0.544 0 10 JCAE CC(C)[C@H](NC(=O)[C@H]1C[C@H](NC(=O)Nc2cccc(F)c2)CCN1C(=O)CCC(=O)O)C(N)=O 34864091 ZLXSMBBTSILJQM-MDZRGWNJSA-N 479.509 0.798 0 10 JCAE biogenic CCN(CC)S(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1 36799918 JFOYITZGXNIAQL-ZDUSSCGKSA-N 457.622 0.867 0 10 JCAE COc1ccc(-c2nnc3ccc(OCCNC(=O)CCn4ccc(=O)[nH]c4=O)nn23)cc1OC 38500444 BOBLYFLDIWVPQD-UHFFFAOYSA-N 481.469 0.244 0 10 JCAE C[C@@H](C[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O 112984980 UQMYWLLNWKPRLB-ZANVPECISA-N 455.431 0.201 0 10 JCAE COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2N2CCN(C(=O)c3ccco3)CC2)cc1C 206500605 PTSBBVVSCTUZKU-XLIONFOSSA-N 482.580 0.994 0 10 JCAE Cc1cc(C)n(-c2ccc(N3CCC(C(=O)NCCn4nc(-n5cncn5)ccc4=O)CC3)nn2)n1 238923782 UKXGBHKTADWPQI-UHFFFAOYSA-N 489.544 0.449 0 10 JCAE Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 250870771 BZSIDRVMBYPPRP-MJXOJGSCSA-N 480.901 0.356 0 10 JCAE biogenic CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@H](O)[C@H]1O 257782821 ZMOZJTDOTOZVRT-LKZJFHPWSA-N 458.419 0.915 0 10 JCAE endogenous,in-man CSCC[C@@H](C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)N1C(=O)c2ccccc2C1=O 493539975 OQEFCHPUTVCMGO-IBGZPJMESA-N 474.583 0.407 0 10 JCAE CC1=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 504657456 ASJLTPNECUQCIZ-OWDMVUQNSA-N 461.496 0.337 0 10 JCAE biogenic Cc1cc(N2CCOCC2)nc(NCCNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)n1 585429416 OKJQFWMNCXTIPB-UHFFFAOYSA-N 472.571 0.847 0 10 JCAE Nc1nc(O)c2nc(Sc3ccccc3N)n([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@@H]4[C@@H]3O)c2n1 604980156 GCSQHBMPLUMDCO-MYMXGEOPSA-N 468.388 0.622 0 10 JCAE COC(=O)CN1CCN(c2ccc(NC(=O)NCCCN3CCCS3(=O)=O)cc2)CC1 729045406 UBUBAVOHBWYSNZ-UHFFFAOYSA-N 453.565 0.529 0 10 JCAE CN(C)S(=O)(=O)C[C@@H](NC(=O)CNS(=O)(=O)c1c(F)cccc1F)C(F)(F)F 1140483371 HJLJDKUAXRMZSA-SNVBAGLBSA-N 453.411 0.182 0 10 JCAE COCCn1nnc2c1CCN([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1)C2 1170547651 BWTHIIHEHDUGSX-HNNXBMFYSA-N 450.565 0.997 0 10 JCAE CN1CC[C@H](N2CCC(NS(=O)(=O)c3ccccc3S(=O)(=O)C(F)F)CC2)C1=O 1212308638 CVLHKFBKMASPQM-ZDUSSCGKSA-N 451.517 0.656 0 10 JCAE CCN(CC)C(=O)CN1CCCN(C(=O)N[C@H]2CCCN(CCN3CCOCC3)C2)CC1 1245969720 DSVTVBUPBWHVLN-NRFANRHFSA-N 452.644 0.369 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(OC[C@@H]3CCCCO3)CC2)n1CCC(=O)N(C)C 1288827719 AMPBQKAHXBVLLH-WMZOPIPTSA-N 486.639 0.921 0 10 JCAE CC[C@H](C)c1nnc(N2CCN3C(=O)N(C)C[C@H]3C2)n1CCS(=O)(=O)N1CCSCC1 1291647980 FJKNGEOGWWKAPG-HOTGVXAUSA-N 471.653 0.726 0 10 JCAE O=C(CNS(=O)(=O)c1c[nH]c2ncccc12)N1CCN(Cc2nccn2C(F)F)CC1 1292188176 DJLZGYLDDBQRPQ-UHFFFAOYSA-N 453.475 0.777 0 10 JCAE CN(C)[C@@H]1CC[C@@H]2[C@@H](C1)OCCN2C(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 1295286284 HWQDNHJHFWERLI-BHIYHBOVSA-N 452.577 0.377 0 10 JCAE CCN(CC1CC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)(F)F 1295693399 ARHVBAJJEXNNFI-ZDUSSCGKSA-N 468.502 0.526 0 10 JCAE CS(=O)(=O)c1ccc(C(=O)NC2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)s1 1295812919 FPLKRFLYQVTEAN-UHFFFAOYSA-N 458.539 0.726 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCOC[C@H]1C 1295872823 GEIWENMTMYOAQQ-ILXRZTDVSA-N 451.615 0.432 0 10 JCAE CCn1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CC[C@](C)(C(=O)NC)C2)c1=O 1295941766 BWECREMSKJUPPG-KKSFZXQISA-N 462.576 0.373 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc([C@H]2CCC(=O)N2)n1Cc1ccc(C[S@](C)=O)cc1 1298199549 CQOOUYLAUHHPME-GDTDKIKOSA-N 474.587 0.451 0 10 JCAE CN(Cc1ccccc1)C(=O)Cn1c([C@H]2CCOC2)nnc1N1CCC(OCC(N)=O)CC1 1298342406 FDRARHDETWEWBQ-SFHVURJKSA-N 456.547 0.911 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@H]2CCC(=O)N2)n1Cc1cccc(OCC(=O)N(C)C)c1 1298977438 AMLPVKGYPNLDEI-CRAIPNDOSA-N 471.562 0.563 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc(-c3ccc(-n4cnnn4)cc3)n2CCNC(=O)C(C)C)C1 1299012002 DPHOGTUSXKWTNO-QFIPXVFZSA-N 466.550 0.655 0 10 JCAE CNS(=O)(=O)CCn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N(C)[C@H]1CCSC1 1299305357 DWMPMOPUSOWFBM-ZDUSSCGKSA-N 463.589 0.683 0 10 JCAE COc1ccc(OCc2nnc(N3CCN(C)C(=O)[C@H]3C)n2CC2(O)CCS(=O)(=O)CC2)cc1 1300294044 COPVQVIFBNLSAM-MRXNPFEDSA-N 493.586 0.472 0 10 JCAE CC(=O)N1CCN(CCn2c(-c3cc(Br)c[nH]3)nnc2N(C)[C@H](C)CC(N)=O)CC1 1301763634 GURQLWQPLLVFQG-CYBMUJFWSA-N 481.399 0.900 0 10 JCAE COCCN1CCN(c2nnc(C(=O)N3CCCC3)n2CC(=O)Nc2ccc(F)cc2)CC1=O 1301870551 FTHKKAWSAFDRTN-UHFFFAOYSA-N 473.509 0.587 0 10 JCAE CC(C)(C)n1ncnc1Cn1c(C(=O)N2CCCC2)nnc1N1CCC(S(C)(=O)=O)CC1 1302203932 ADTCWQHVWVVDPD-UHFFFAOYSA-N 464.596 0.922 0 10 JCAE CC(C)C(=O)NCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC2(CCCC2)C1 1302468388 DTTMIBQIUVIEHU-KRWDZBQOSA-N 484.623 0.533 0 10 JCAE CC(C)[C@@H](Cn1c(-c2cnn(C)c2)nnc1N1CCN(CC(=O)N(C)C)CC1)N1CCOCC1 1302514373 BZIBTECWMATOOQ-HXUWFJFHSA-N 473.626 0.246 0 10 JCAE CC(C)NC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC([C@@H]2CCCO2)CC1 1303429469 GYFVMIFILSUHQB-RBUKOAKNSA-N 498.650 0.921 0 10 JCAE CC[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)N2CCOCC2)CCS1 1306391697 ABXNOBSZZOWZGC-GJZGRUSLSA-N 460.626 0.469 0 10 JCAE CC(C)NS(=O)(=O)N1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)CC1 1307765322 ADCXHONNQXJLST-UHFFFAOYSA-N 455.537 0.356 0 10 JCAE CCNC(=O)C(C)(C)Cn1c(-c2cnn(C)c2)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1313971131 IAOKLPKETFDULV-MRXNPFEDSA-N 471.610 0.630 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(CN3CCCC3=O)n2Cc2cc(F)ccc2F)CC1 1313988740 AUKIHFRANRQJGQ-UHFFFAOYSA-N 461.517 0.985 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(CN3CCCC3=O)n2Cc2cc(C)nn2C)CC1 1314547189 HRHPCUPVOHEVTJ-UHFFFAOYSA-N 464.596 0.399 0 10 JCAE CCS(=O)(=O)NCCn1c([C@@H]2CCCCO2)nnc1N1CCCC[C@@H](S(C)(=O)=O)C1 1314557884 HZKRELRESCCBDP-CVEARBPZSA-N 463.626 0.863 0 10 JCAE CN(C)C(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C[C@H]2CCOC2)CC1 1314633101 DHWQVNNVEOIFGW-QGZVFWFLSA-N 456.551 0.562 0 10 JCAE CN(C)S(=O)(=O)CCn1c(Cc2c[nH]c3ccccc23)nnc1N1CC[C@H](S(C)(=O)=O)C1 1314675021 FBOROHWSQICTQU-INIZCTEOSA-N 480.616 0.865 0 10 JCAE CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCC(F)(F)F)CC1=O 1314927025 BJOCHWZQJSMMOK-LBPRGKRZSA-N 454.475 0.232 0 10 JCAE Cn1nccc1[C@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCS(C)(=O)=O)C1 1314932461 CGASDLSDRKJBRL-HOTGVXAUSA-N 470.621 0.732 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCSC1 1314956784 CRJGCFXSYAFPDW-RBSFLKMASA-N 460.626 0.182 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1cccc(C(=O)N(C)C)c1 1315029620 DLDPMRJLFBXNER-GOSISDBHSA-N 476.603 0.893 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CCCOCC1 1315062998 CKLPOVJZLNZTRD-UHFFFAOYSA-N 456.956 0.637 0 10 JCAE COc1ccc(C[C@@H](C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCNC(=O)C2)cc1OC 1315441187 BGFHFMNRDDHTLM-HUUCEWRRSA-N 480.591 0.721 0 10 JCAE CO[C@@H]1COCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(O)(C(F)(F)F)CC1 1315729764 CBQYSPZACGPNBL-BFHYXJOUSA-N 485.529 0.833 0 10 JCAE CO[C@@H]1COCC[C@@H]1Cn1c(C(=O)Nc2ccccn2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1315730228 DEGAUOKOVFJUPK-BZUAXINKSA-N 464.548 0.600 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@](C)(O)c2ccccc2)CCO1 1359449066 BSOXOTHEIJOFIC-SFGWALBWSA-N 477.587 0.429 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H]3NC(=O)OC[C@H]3C2)n1CC1(N(C)C)CCCC1 1360717898 AVOJXCWLWCCDDX-OAGGEKHMSA-N 469.612 0.697 0 10 JCAE Cc1ccc(S(=O)(=O)C[C@@H](C)NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1 1435955272 AORYOHKECVYGNX-CABCVRRESA-N 455.558 0.439 0 10 JCAE Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)Cc3ccon3)CC2)c1 1445030708 CIRNHPGMIKVZEV-UHFFFAOYSA-N 456.546 0.244 0 10 JCAE CCOC(=O)[C@@H]1CCCN(S(=O)(=O)NC2CCN(S(=O)(=O)C(F)(F)F)CC2)C1 1475073526 BOAFGIRRNGSTBQ-LLVKDONJSA-N 451.489 0.410 0 10 JCAE CN(C)S(=O)(=O)C[C@H](NC(=O)NC[C@@H]1CCCN(C(=O)C(F)(F)F)C1)C(F)(F)F 1476572648 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467.496 0.647 0 10 JCAE CCS(=O)(=O)NCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H]2CCC[C@H]21 1710900902 BXFYAGBKUTVOEU-BBWFWOEESA-N 490.652 0.319 0 10 JCAE CN(C[C@@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2CCCC(=O)NC2CC2)C1)S(C)(=O)=O 1711149366 CKORSXVVINKWOM-DOTOQJQBSA-N 481.623 0.396 0 10 JCAE CN(CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1)CC(F)(F)F 1711209843 CPPMMFUMELZYND-GJZGRUSLSA-N 473.500 0.551 0 10 JCAE CO[C@H](C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](CNC(=O)OC(C)(C)C)C1 1711505468 AYMOYUOGKFBEDP-ILXRZTDVSA-N 476.600 0.653 0 10 JCAE CO[C@@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CO)CC1)C(C)(C)C 1711566248 DTQMDTWWCTXOHH-IRXDYDNUSA-N 459.613 0.881 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN(C(C)C)C(C)C)CC1 1712105630 AZEOFEAIGRZAEV-SFHVURJKSA-N 470.640 0.594 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(=O)NC(C)C)n3Cc3cnn(C)c3C)C[C@H]2C)CC1 1722796257 YQIYGQLFWDAAKV-UZLBHIALSA-N 471.610 0.495 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)C(C)(C)C)CC2)n1CCCN1CCC(O)CC1 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450.513 0.888 0 10 JCAE CN1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)CC1 20923362 AQCHDRRQPGUSJB-UHFFFAOYSA-N 450.561 0.751 0 10 JCAE CSCC(=O)N1CC[C@@H](NC(=O)Nc2cccc(SC)c2)[C@H]1C(=O)N(C)CC(N)=O 25171136 LYRPLMAVHNTMLQ-PBHICJAKSA-N 453.590 0.806 0 10 JCAE biogenic CC(=O)OC[C@@H]1O[C@@H](OCCSC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 65734107 GXVQXAUNYBLARZ-KFGODFMUSA-N 450.462 0.366 0 10 JCAE in-vitro C[C@H]1CN(c2ccccc2NC(=O)C(=O)NCCC(=O)N[C@@H]2CCS(=O)(=O)C2)C[C@@H](C)O1 502933771 GXZSVZZJALVFOX-OWCLPIDISA-N 466.560 0.048 0 10 JCAE CN(C(=O)C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)C1Cc2ccccc2C1 512974370 FGMRIXVIKYVMGE-SFHVURJKSA-N 491.591 0.716 0 10 JCAE CCOCCOC(=O)c1ccc(N2C(=O)C(Cl)=C(N3CCN(CCO)CC3)C2=O)cc1 526703805 CWCQALCUBOFKOJ-UHFFFAOYSA-N 451.907 0.813 0 10 JCAE CC(=O)Nc1ncc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCN(C)CC4)n3)CC2)s1 585470460 LRWKLXUZYXRPRR-UHFFFAOYSA-N 480.620 0.463 0 10 JCAE Cn1c(=O)oc2ccc(S(=O)(=O)N3CCN(c4ccc(Nc5cccnc5)nn4)CC3)cc21 585487145 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C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)N3CCOCC3)CC2)n1CCC1CC1 1510207657 CIYGFSFXHIJLOT-OAHLLOKOSA-N 455.585 0.263 0 10 JCAE C[C@@H]1OCC[C@]1(O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCCC[C@@H](S(C)(=O)=O)C1 1512573105 BIMBQBFLHBGCHO-MRUHUIDDSA-N 478.575 0.869 0 10 JCAE CCc1nnc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(C(=O)CN3CCCC3)CC2)s1 1513767246 DLKVLCKILUNOBL-UHFFFAOYSA-N 475.623 0.623 0 10 JCAE CCCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCOC[C@H]2OC)CC1 1515024497 IDEADIIXJOHQFF-CGTJXYLNSA-N 486.639 0.682 0 10 JCAE CN(C)C(=O)[C@H]1CCCN1CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(CC(N)=O)CC1 1516945780 DYBRASRALZTRNX-ZWKOTPCHSA-N 474.610 0.264 0 10 JCAE CN(C)[C@]1(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC(S(C)(=O)=O)CC2)CCSC1 1516995765 BGVBRONZPWVCOO-BEFAXECRSA-N 456.638 0.680 0 10 JCAE CO[C@@]1(Cn2c(C(=O)N3CCCC3)nnc2N(C)C2CCN(S(C)(=O)=O)CC2)CCOC1 1517924330 GBRSBHMGZVFKLL-HXUWFJFHSA-N 470.596 0.180 0 10 JCAE COCCn1cc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(CC(=O)N3CCCC3)CC2)cn1 1519185172 GXJGKOXXWSZSFC-UHFFFAOYSA-N 487.609 0.052 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2ccccc2F)CC1 1519218991 GMURRZRWBFXTRX-FQEVSTJZSA-N 496.609 0.761 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(C)C)n3Cc3ccc(C(N)=O)nc3)C[C@H]2C)CC1 1541000533 BXRDFZRCBZKURN-UZLBHIALSA-N 454.579 0.933 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC3(CC2)COC(=O)N3)n1CCCn1cccn1 1541930141 GDZOKBHSTRUIOS-CQSZACIVSA-N 452.541 0.254 0 10 JCAE CCCc1nc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)nn1-c1ccccc1F 1546241440 DSZFQOXMYNLJHP-NVXWUHKLSA-N 451.524 0.587 0 10 JCAE CCc1nc(C)c(Cn2c(C(=O)N3CCCC3)nnc2N2CCN(S(C)(=O)=O)CC2)o1 1546359681 GLGAGQMUSVUIAH-UHFFFAOYSA-N 451.553 0.503 0 10 JCAE CCN(CC)C(=O)CCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@]2(CCOC2)C1 1547410505 DQZKWCUIYIKHMB-AVRDEDQJSA-N 498.650 0.876 0 10 JCAE CCn1cc([C@@H]2CN(c3nnc([C@H]4CCS(=O)(=O)C4)n3CCNC(=O)C(C)C)CCO2)cn1 1547609475 HQDJCTQEGQDPEN-WMZOPIPTSA-N 479.607 0.747 0 10 JCAE CCO[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCN2CCN(C(C)=O)CC2)C1 1548044353 BIUWNVLPNCXKGR-AEFFLSMTSA-N 471.628 0.058 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(-c2ccc3c(c2)OCCO3)n1CC1(O)CCOCC1 1554303260 DHTZZBLMKCLTRW-UHFFFAOYSA-N 467.548 0.243 0 10 JCAE C[C@H](NC(=O)[C@H](C)N1CCC(N2CCC[C@@H]2C(N)=O)CC1)c1ccc(S(N)(=O)=O)cc1 1559667636 AYGKWWOSFKNUEB-YZVOILCLSA-N 451.593 0.314 0 10 JCAE CC1(C)C[C@H](NC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)CCO1 1564522454 ABQRNTPUJIVCAV-CQSZACIVSA-N 452.533 0.991 0 10 JCAE Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(C)c1CCC(=O)N1CCCS(=O)(=O)CC1 1565657701 CUVVYFLLSZUJJL-UHFFFAOYSA-N 454.574 0.716 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CCN(c2nnc(Cc3cccnc3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1597611676 HKXZQPUGAOGQRH-VGSWGCGISA-N 492.602 0.917 0 10 JCAE CC(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ccc(C(N)=O)cn2)CC1 1607387932 DCIZLHJJLBXMNI-AWEZNQCLSA-N 450.569 0.365 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(O)(c3ccccc3)CC2)n1C[C@@H]1COCCO1 1611688658 CSQWFRLGXZLCJA-FUHWJXTLSA-N 465.576 0.792 0 10 JCAE CC(C)N1CCC[C@@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)NC[C@@H]3C2)C1 1611710948 IBOKVEVDEBAFSK-GVDBMIGSSA-N 468.628 0.223 0 10 JCAE Cc1ccsc1CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCS(C)(=O)=O 1611855184 BMDNWBOARUUIBW-OAHLLOKOSA-N 491.661 0.704 0 10 JCAE CC[C@@H]1CN(c2nnc(CCN3CCN(c4ccccc4)CC3)n2CCNS(C)(=O)=O)CCO1 1614257187 GFGNEZGOHGDSOK-OAQYLSRUSA-N 491.662 0.807 0 10 JCAE CN1C[C@H](O)CNS(=O)(=O)c2ccc(-c3cnn(C)c3)cc2O[C@@H]2CN(Cc3ccncc3)C[C@@H]21 1615168108 WSUZUDJQQDWTGW-FUPPJEDESA-N 498.609 0.699 0 10 JCAE CCN(c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CCNC(=O)C1CC1)[C@H]1CCS(=O)(=O)C1 1615206860 HCSCGIOOMHTKHW-KRWDZBQOSA-N 495.627 0.888 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(C)n(C)c2=O)CC1 1615994297 FWNMXFPSVNZVSI-KRWDZBQOSA-N 478.575 0.514 0 10 JCAE CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)CC1)C2 1616362179 DYFBCTMACBWMAT-HNNXBMFYSA-N 450.540 0.512 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCC(N(C)C(C)=O)CC1 1618839871 HCJMHSHIZYCVEP-UHFFFAOYSA-N 498.631 0.345 0 10 JCAE COc1cccc2c1CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCO[C@@H]1C)C2 1619377543 DDBVNEVLONJQCG-PDSXEYIOSA-N 465.576 1.000 0 10 JCAE CO[C@@H]1COCC[C@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCOC(C)(C)C 1619540893 DDMRJBUOMHXMGN-RCCFBDPRSA-N 489.639 0.914 0 10 JCAE COCC[C@](C)(O)Cn1c(-c2cccnc2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1619771647 CRBQLAJBRHJHAA-KNQAVFIVSA-N 494.618 0.758 0 10 JCAE COCCN(C)CCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS[C@@H](C)C1 1619874906 HXNKCTKRDNPEFK-IRXDYDNUSA-N 476.669 0.521 0 10 JCAE C[C@@H](NC(=O)c1ccc(Br)cc1-n1cncn1)C(=O)N1CCS(=O)(=O)CC1 1628029495 DCRWERRMQGJBFF-LLVKDONJSA-N 456.322 0.405 0 10 JCAE CN(C)C(=O)O[C@@H]1CCN(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)C1 1628483461 DGOLVJXTIUYUDH-MRXNPFEDSA-N 454.553 0.016 0 10 JCAE COC(=O)[C@H](CNC(=O)[C@@H](C)NS(=O)(=O)c1c(C)nn(C)c1C)Cc1ccc(O)cc1 1632782857 CRWNLTNSLPLWTP-CJNGLKHVSA-N 452.533 0.557 0 10 JCAE CCn1c(=O)n(CC)c2nc(NC(=O)CCC(=O)N3CCC[C@@H](S(C)(=O)=O)C3)ccc21 1638553657 DEUCDDZXYXLUDP-CQSZACIVSA-N 451.549 0.992 0 10 JCAE CN(C)C(=O)COc1ccc(NC(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)cc1 1657782762 DNPWZAWOHSHJIV-GOSISDBHSA-N 454.549 0.812 0 10 JCAE CN(C)S(=O)(=O)c1cccc(CNC(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)c1 1681325563 DVPFFVRGQNXTQH-HXUWFJFHSA-N 459.572 0.991 0 10 JCAE CC(=O)N1CCN(CCn2c(N(C)CCN3CCOCC3)nnc2[C@]2(OC(C)C)CCOC2)CC1 1690870311 KJWQRFAWUCTCKC-DEOSSOPVSA-N 493.653 0.251 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2Cc2cccc(C(=O)N(C)C)c2)CCO1 1690953869 HXDGUNZJJZOPBN-HXUWFJFHSA-N 483.573 0.606 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(Cc2cccnc2)n1CCN1CCCS1(=O)=O 1691021107 GRJVRZKSAFELBB-HZPDHXFCSA-N 470.621 0.557 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCc3nn(C)c(=O)cc3C2)n1CCN(C)C(=O)OC(C)(C)C 1692523147 DRVGWBGZJFGRCI-UHFFFAOYSA-N 474.566 0.940 0 10 JCAE Cc1cccc(CN(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cnnn2C)c1 1692989509 BTBAMAZUVYTNER-SFHVURJKSA-N 460.564 0.733 0 10 JCAE CCN(C)C(=O)Cn1c(CC(C)(C)C)nnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 1695502129 BZMSBEOJLKLNBD-KRWDZBQOSA-N 470.640 0.976 0 10 JCAE CCn1nc(-c2nnc(N3CCC[C@@H](C(=O)NC)C3)n2CCC(=O)NC)c2ccccc2c1=O 1695898357 CRCLKXYDKSFLMV-OAHLLOKOSA-N 466.546 0.773 0 10 JCAE CCOC[C@@H]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCCCS2(=O)=O)C1 1696374374 ANKLYPYEMLNREP-BZUAXINKSA-N 463.626 0.718 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc([C@@H]2CCC(=O)N2)n1Cc1ccnc(OC2CCCC2)c1 1696827077 ASRDIIATOPLTSM-KRWDZBQOSA-N 477.591 0.979 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(C(=O)NC(C)C)n2CCC(=O)NCc2ccccc2)CCO1 1696960018 AXQABLFXUAJVMW-QGZVFWFLSA-N 457.535 0.074 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(CNC(=O)c3cccs3)n2Cc2cnn(C)c2C)CCO1 1696969356 ARFPHLVUFQKLEI-OAHLLOKOSA-N 458.548 0.311 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(c2cccc(C)c2)CC1 1697018756 BIXHZAOPGUFXTF-UHFFFAOYSA-N 461.592 0.698 0 10 JCAE COC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(F)(F)F)C1 1697036612 DSUQWUQRMYBKIJ-NEPJUHHUSA-N 455.459 0.563 0 10 JCAE CS(=O)(=O)NC1CCN(c2nnc(Cc3cccnc3)n2CCS(=O)(=O)CC2CC2)CC1 1698314373 GNSBRYAFYDDSMW-UHFFFAOYSA-N 482.632 0.607 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](OCC(F)(F)F)C2)n1CCC(=O)N(C)C 1706878747 GPOPPPMAWSMZMP-OLZOCXBDSA-N 470.518 0.914 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNC(=O)c1ccccc1F 1708150256 COJWMJQRDOEQER-HUUCEWRRSA-N 478.550 0.416 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(CC(=O)NC3CC3)CC2)n1Cc1nnc(C)s1 1708753424 DSBKFIIIEIXGAA-UHFFFAOYSA-N 475.623 0.805 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCOCC2)n1CCS(=O)(=O)N1CCSCC1 1708762759 HBYGWKBMLMCGCG-UHFFFAOYSA-N 460.626 0.412 0 10 JCAE CCCNC(=O)[C@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCCC2)C1 1709816384 GYATWOKDHAYFQN-ZWKOTPCHSA-N 498.650 0.659 0 10 JCAE CCN(C)C(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCC(F)(F)F 1709905397 FUTOMGJAPZLIGZ-LBPRGKRZSA-N 456.491 0.478 0 10 JCAE CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)SC)[C@H]1CCS(=O)(=O)C1 1709957209 BWGOEWMTBIJRGW-GJZGRUSLSA-N 495.693 0.766 0 10 JCAE CCN1CCN([C@H]2CCN(c3nnc(C(=O)N4CCCC4)n3CCS(=O)(=O)NC(C)C)C2)CC1 1710286896 BFGXTQXRRYCHKZ-IBGZPJMESA-N 496.682 0.058 0 10 JCAE CCOCc1nnc(N2CCc3nn(C)c(=O)cc3C2)n1CCc1ccc(S(N)(=O)=O)cc1 1710700492 CAELPUWUIRHDIX-UHFFFAOYSA-N 473.559 0.361 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2CCNS(=O)(=O)c2ccccc2)C1 1711334160 BNAFKNREPMTRKL-KRWDZBQOSA-N 489.602 0.455 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC[C@@H]2CCCCO2)CC1=O 1712486978 FPJWDCDCCRJQOT-ROUUACIJSA-N 469.608 0.825 0 10 JCAE CC(=O)N1CCC(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)CCCS(C)(=O)=O)CC1 1722758674 MJKRZSWJKCQIJK-CQSZACIVSA-N 478.641 0.018 0 10 JCAE CC(C)[C@@H]1CN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCO1 1723226541 FEXWTBMEGRDEQJ-RXVVDRJESA-N 498.627 0.759 0 10 JCAE CC(C)CN1CCC[C@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N(C)C[C@@H]2C)C1 1723446418 BZCDQPHEXZEMRD-KSZLIROESA-N 469.656 0.923 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C3CCOCC3)CC2)n1CC1(CS(C)(=O)=O)CC1 1723616130 GABKBGUDLRBWIK-UHFFFAOYSA-N 468.624 0.542 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)Cc2ccc(C(N)=O)cc2)n1C[C@@H](C)N1CCOCC1 1723908239 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COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1OC 12165125 WROIASDAASQINV-UHFFFAOYSA-N 463.560 0.695 0 10 JCAE O=C(CN1C(=O)c2ccccc2C1=O)NCCS(=O)(=O)N1CCN(CCc2ccccc2)CC1 13574883 DEJRDNDLZBPJJD-UHFFFAOYSA-N 484.578 0.589 0 10 JCAE C[C@H]1O[C@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2O)[C@@H](O)[C@@H](O)[C@@H]1O 14436978 NEUWGQOEDGCMSK-WMHOWHJOSA-N 464.379 0.194 0 10 JCAE O=C(CN1CCC(C(=O)N2CCCC2)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 29160208 XZIYAMJCPRCJQI-UHFFFAOYSA-N 466.579 0.993 0 10 JCAE COCC(=O)NC1CCN(c2ccccc2C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)CC1 37524922 QCTLCKULSJUYKO-OAQYLSRUSA-N 458.559 0.881 0 10 JCAE COc1ccc(N2C[C@@H](C(=O)NCCN3CCN(C(=O)c4cn(C)nc4OC)CC3)CC2=O)cc1 44454229 VUEWJTDMLAWASW-KRWDZBQOSA-N 484.557 0.364 0 10 JCAE CC1CCN(CCNC(=O)c2nc(-c3nn(-c4ccc(F)cc4)c(=O)n(C)c3=O)no2)CC1 45946220 ZFXGXANYDMQSIY-UHFFFAOYSA-N 457.466 0.582 0 10 JCAE COC(=O)[C@@H]1O[C@@H](Oc2ccc(-c3coc4cc(O)cc(O)c4c3=O)cc2)[C@@H](O)[C@H](O)[C@H]1O 504648163 HVGSXXYBHZFACL-OUUKCGNVSA-N 460.391 0.231 0 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455.577 0.648 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(-c4cnn(C)c4)n3CCOCCN(C)C)C[C@H]2C)CC1 1286888049 WQMPNZFRLQZMLI-WIYYLYMNSA-N 473.626 0.246 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCCN(C(=O)C(C)C)CC2)n1CC1(C(N)=O)CCOCC1 1288137699 DKCSCGZLSHVEID-UHFFFAOYSA-N 463.583 0.393 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H]2c2cnn(C)c2)n1CCCN1CCC(O)CC1 1288844431 AURDYEKNZKVSCB-LPHOPBHVSA-N 480.639 0.810 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(C(=O)Nc2ccccn2)n1C[C@H]1CCCN1CCCO 1291188138 GDLBZPSIFLQMKW-DLBZAZTESA-N 456.551 0.439 0 10 JCAE CC[C@@H]1[C@@H](C)CCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N1CCOCC1 1293269839 CGWDBKGOIQWKAB-GVDBMIGSSA-N 470.596 0.095 0 10 JCAE CCNC(=O)c1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(CCOC)CC2)c1 1296280582 DHNNAHGOUHJEDD-FQEVSTJZSA-N 490.630 0.747 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCOC3)n2Cc2ccc(NC(N)=O)cc2)CC1 1296292649 CAAILYAULUWMCY-KRWDZBQOSA-N 456.551 0.579 0 10 JCAE CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](O)(c2ccc(F)cc2)C1 1297705417 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CS(=O)(=O)N1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC(=O)Nc2ccccc2)CC1 1302474549 FAIBIEFHKUINFS-KRWDZBQOSA-N 475.575 0.730 0 10 JCAE CS(=O)(=O)NCCn1c(Cc2cccnc2)nnc1N1CCC[C@@H](C(=O)NCC2CC2)C1 1302499804 BJLFSMALJXZZAC-GOSISDBHSA-N 461.592 0.556 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1CC1(C(N)=O)CCCC1 1303399917 GQDGWHPXHMCENY-KRWDZBQOSA-N 474.610 0.205 0 10 JCAE Cc1cc(C)nc(N2CCN(c3nnc([C@@H]4CCS(=O)(=O)C4)n3CCC(=O)N(C)C)CC2)n1 1304190107 GBWVFHAULUXYCP-QGZVFWFLSA-N 476.607 0.392 0 10 JCAE Cc1nccn1CCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H]1CCOC1 1304708915 HZZLATUGQINGRZ-QZTJIDSGSA-N 467.596 0.679 0 10 JCAE CC1CCN(CCCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC(=O)N(C)C[C@H]2C)CC1 1305103185 FGBVIMGKFVUBRB-RTBURBONSA-N 497.666 0.400 0 10 JCAE CCCN(C(=O)CN1CCC[C@H](C(=O)NC)C1)c1c(O)nc(=O)n(Cc2ccccc2)c1N 1307466645 DOSWHRDJYKRHEW-KRWDZBQOSA-N 456.547 0.780 0 10 JCAE CCN(C)C(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCC[C@@H](CNC(C)=O)C1 1313549967 BVEJUTCGDURDPM-KRWDZBQOSA-N 466.550 0.752 0 10 JCAE CCn1cccc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC(N(C)S(=O)(=O)CC)CC2)c1=O 1313848367 BHXOXFXCUUWJCN-GOSISDBHSA-N 491.618 0.709 0 10 JCAE CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCCS2(=O)=O)C[C@@H]1C 1313936122 CGADWORUIXILAV-BBWFWOEESA-N 459.638 0.678 0 10 JCAE CN(C)S(=O)(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N(C[C@H]1CCOC1)C1CC1 1314673960 CZIWNEAYZWQPRF-OAHLLOKOSA-N 463.564 0.822 0 10 JCAE CN(Cc1cccc(C(N)=O)c1)c1nnc(C(=O)N2CCCC2)n1CC(=O)NCC(F)(F)F 1314741083 BMDZHWJQLBLTHV-UHFFFAOYSA-N 467.452 0.928 0 10 JCAE COCC[C@@](C)(O)Cn1c(-c2ccc3c(c2)OCCO3)nnc1N1CCO[C@@H](CNC(C)=O)C1 1315961798 AROOGMISADLHSG-FDDCHVKYSA-N 475.546 0.845 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN([C@@H](C)C(=O)N3CCCC3)CC2)n1CC1(O)CCOCC1 1360234540 FIRSPNFMKHXHRE-SFHVURJKSA-N 477.610 0.091 0 10 JCAE COC(=O)CN(CCc1ccccc1)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 1447572442 CGKXCBSRYBZFBX-UHFFFAOYSA-N 459.524 0.665 0 10 JCAE CCCCN(C(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)[C@H]1CCS(=O)(=O)C1 1464380324 DQXWWVDDUGLZBY-HOCLYGCPSA-N 457.574 0.503 0 10 JCAE CN1CCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1 1464975875 BUBJJVHMGOQNPO-UKRRQHHQSA-N 450.483 0.828 0 10 JCAE COc1ccc(N2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCC(N)=O)CC2=O)cc1 1465759642 GCJKVHIHLFNDNK-PXNSSMCTSA-N 452.511 0.767 0 10 JCAE C[C@@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2C[C@]2(O)CCS(=O)(=O)C2)CCS1 1494149860 GHEASOVHOZSQCL-FZKQIMNGSA-N 452.562 0.417 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2Cc2nnc(C)s2)CC1 1496299210 BHYONSIXAWFSHB-AWEZNQCLSA-N 463.612 0.661 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC[C@H](S(C)(=O)=O)C2)CC1 1502311962 CAOJAXYOVYUOGI-SQNIBIBYSA-N 467.640 0.269 0 10 JCAE CO[C@H](C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)c2ccco2)CC1 1503937342 AHNJNSADROCZIT-NVXWUHKLSA-N 482.563 0.201 0 10 JCAE COc1ccccc1OCc1nnc(N2CCO[C@@]3(CCO[C@@H]3C)C2)n1CCNS(C)(=O)=O 1504440444 FHUBKZFYCUOXSO-IERDGZPVSA-N 481.575 0.799 0 10 JCAE COCCN1C[C@@H](Cn2c(C)nnc2N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)CC1=O 1504902033 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0.440 0 10 JCAE CS(=O)(=O)c1ccc(S(=O)(=O)N2CSC[C@H]2C(=O)N2CCSCC2)cc1F 1666789634 HEWVJVIFEXAJKN-ZDUSSCGKSA-N 454.592 0.868 0 10 JCAE Cn1c(=O)c2cc(NC(=O)N[C@H]3CCN(C(=O)CCc4ccccc4)C3)cnc2n(C)c1=O 1667879576 FNTLYZKPKQFGBQ-INIZCTEOSA-N 450.499 0.987 0 10 JCAE COc1ccc(S(=O)(=O)N2CCC(CNC(=O)N3C[C@@H](O)[C@H](CO)C3)CC2)cc1OC 1684481490 FTEIAQKQSKTLIM-DOTOQJQBSA-N 457.549 0.099 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@]4(OC(C)C)CCOC4)n3CC(=O)N(C)C)C[C@H]2C)CC1 1690864494 SVGZZARYLJQSSG-FPGHNAPASA-N 491.637 0.396 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(OC[C@@H]3CCOC3)CC2)n1Cc1cnn(C)c1 1692778571 BVLMTDHAHIVFRA-HZPDHXFCSA-N 467.596 0.692 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(-c2ccc(OC)c(OC)c2)n1CCNS(C)(=O)=O 1694779280 GQFGVZYMDKYYHX-AWEZNQCLSA-N 452.537 0.226 0 10 JCAE CCN(CCC1CC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCN(C)C1 1695735376 AAXNSXFTORCUSG-XLIONFOSSA-N 456.613 0.304 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCSC[C@H]2C)c1 1697017564 ARSHAABACGKAPG-KGLIPLIRSA-N 488.661 0.786 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N(C)CC(=O)N(C)[C@H](C)c1ccccc1 1697024204 ASTXCTNNFJEWLH-WBVHZDCISA-N 477.591 0.434 0 10 JCAE COC[C@@H](Cn1c(-c2cnccn2)nnc1N1CCC[C@@H](CN(C)S(C)(=O)=O)C1)OC 1697760497 FNIFHOYYGKBVJT-JKSUJKDBSA-N 453.569 0.504 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C4CCC4)n3CCNS(C)(=O)=O)C[C@H]2C)CC1 1706001496 SWPCBIOJKMLAGI-CRAIPNDOSA-N 453.613 0.084 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3Cc3c(C)nn(C)c3C)C[C@@H]2C)CC1 1706001564 UWNAAVUPUQEEBV-HRAATJIYSA-N 485.637 0.804 0 10 JCAE CC(=O)N1CCN(CCn2c(-c3cccnc3)nnc2N2CCC[C@H](S(C)(=O)=O)C2)CC1 1706002614 HAOUBIFYQPPFLB-IBGZPJMESA-N 461.592 0.518 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H]4CCCO4)n3CCCS(C)(=O)=O)C[C@H]2C)CC1 1706003529 NBACGBGDKJRQBZ-BHIYHBOVSA-N 468.624 0.553 0 10 JCAE C[C@@H](CN1CCOCC1)Cn1c(CN2CCCC2=O)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1706824340 DIQSAOAMRBZCKP-RBUKOAKNSA-N 497.666 0.134 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(OCC3CC3)CC2)n1CC1(O)CCOCC1 1706871034 AHVIWVUPNLHUDT-HNNXBMFYSA-N 457.597 0.825 0 10 JCAE Cc1cccc(C)c1NC(=O)CN1CCN(c2nnc(C)n2CCS(=O)(=O)N(C)C)CC1 1707575212 AWRMNUWMKPCPJG-UHFFFAOYSA-N 463.608 0.855 0 10 JCAE CCS(=O)(=O)C[C@@H](C)N(C)c1nnc(-c2cccn2C)n1C[C@@]1(O)CCS(=O)(=O)C1 1710859512 HZBHMWLEYDUIAF-KDOFPFPSSA-N 459.594 0.093 0 10 JCAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCCO1 1710862204 GSWBOEGPIOICTK-YESZJQIVSA-N 493.652 0.440 0 10 JCAE CN(C)S(=O)(=O)CCn1c(Cc2ccc(F)cc2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1711019615 DSBJBTIEIKASAT-WBVHZDCISA-N 466.539 0.834 0 10 JCAE CN1CC[C@](O)(Cn2c(C(=O)Nc3ccccn3)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)C1 1711273648 DFXPBYRXHSSTOU-FOIQADDNSA-N 463.564 0.005 0 10 JCAE COc1ccccc1-c1nnc(N2CCN(C)C(=O)[C@H]2C)n1CCS(=O)(=O)NC(C)C 1711958145 HVINHAQGPWUZAB-OAHLLOKOSA-N 450.565 0.948 0 10 JCAE COCCN1CCN(c2nnc(Cc3cn4ccccc4n3)n2CC(=O)NCC(F)F)CC1=O 1712490106 DVURNJFKPOXAPU-UHFFFAOYSA-N 476.488 0.193 0 10 JCAE CC(C)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2COCCO2)CC1 1723223433 BKPLDTJKNIMRSK-ZWKOTPCHSA-N 457.597 0.899 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C3CCOCC3)CC2)n1CC(=O)NCC(F)(F)F 1723616112 FRHSDWORIGWJCA-UHFFFAOYSA-N 461.489 0.396 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1CCC(C)C 1727227795 GSGZKKBLXAVORQ-UHFFFAOYSA-N 475.598 0.709 0 10 JCAE CCCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](c2ccccc2)C1 1728196970 FVYNTEYPVMQYDG-DOTOQJQBSA-N 450.565 0.992 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc(C(=O)N3CCCC3)n2CCCN2CCOC2=O)CC1 1728238735 GRXRLCANAZCIJM-UHFFFAOYSA-N 497.622 0.655 0 10 JCAE CCN1C[C@H](C)N(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccnc2OC)C[C@H]1C 1728548752 GDRXSRUNDFEBDF-ZIFCJYIRSA-N 493.634 0.982 0 10 JCAE CCN1CCN(C[C@@H](C)Cn2c(C(=O)N3CCCC3)nnc2N(C)C[C@@H](C)C(=O)NC)CC1 1728628555 GANPWEBZHCTOBO-RTBURBONSA-N 462.643 0.606 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ncccc2F)CC1 1728642801 DEAZCYLOGARXBQ-HNNXBMFYSA-N 496.613 0.911 0 10 JCAE CCOc1ccccc1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(N)=O)CC1 1728893294 CAVUABKEQJBZAI-IBGZPJMESA-N 492.602 0.760 0 10 JCAE CN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(O)CCCCC1)C1CCN(S(C)(=O)=O)CC1 1729359903 APPSTTWOYJBQFU-INIZCTEOSA-N 489.664 0.736 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2cccc(CS(C)(=O)=O)c2)C1 1729643274 DUDRCDITBNJXRF-VGOFRKELSA-N 474.587 0.785 0 10 JCAE COc1cc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)n2CC2(O)CCC2)cc(OC)c1OC 1729970371 AQQISFGGZMIHJB-UHFFFAOYSA-N 481.575 0.968 0 10 JCAE COC[C@@H]1CCCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(C(N)=O)CCCC2)C1 1730545416 GLPZEOWAZQKRCK-QZTJIDSGSA-N 498.650 0.910 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(OCC(N)=O)CC2)n1Cc1ccccc1CN1CC[C@H](O)C1 1741660074 HTAFLPMOLJAVQX-FQEVSTJZSA-N 499.616 0.502 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(Cc2cccnc2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1741713621 FZEJYAWBGXHRFI-INIZCTEOSA-N 485.636 0.062 0 10 JCAE CC(C)OC[C@H]1CN(c2nnc(-c3cnn(C)c3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CCO1 1741743737 CTCRZZZLJVPPKX-FUHWJXTLSA-N 467.596 0.590 0 10 JCAE 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C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CN(C(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CCO1 2311681402 JWRQTLDWZGLZGQ-YXMSTPNBSA-N 459.540 0.468 0 10 JCAE CS(=O)(=O)CC[C@@H](C(=O)Nc1ccc(C=CC(N)=O)cn1)N1C(=O)c2ccccc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n1/c(=N\C(=O)[C@@H]2CCCN2S(C)(=O)=O)sc2cc3c(cc21)OCO3 101595693 QYTRAQRGZWRXGQ-JPFDUWQRSA-N 455.514 0.846 0 10 JCAE Cc1nnsc1C(=O)N1CCN(c2ccc(N3CCN(C[C@H]4CCCO4)CC3)nn2)CC1 585175845 IQZIFKKECKBKJH-QGZVFWFLSA-N 458.592 0.900 0 10 JCAE 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CNC(=O)[C@@H](NC(=O)CN1CCN(c2cc(N3CCOCC3)ncn2)CC1)c1ccccc1 1191173404 DEUUUPQZUCPPDO-QFIPXVFZSA-N 453.547 0.039 0 10 JCAE COC(=O)Cc1cc(OC)ccc1S(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1 1208344392 GPZDNOGPBHAMMB-UHFFFAOYSA-N 453.561 0.585 0 10 JCAE CC(=O)N1CCc2cc(S(=O)(=O)N3CCCC[C@H]3CNS(N)(=O)=O)c(Cl)cc21 1211854891 UNXUNLFFJSJOTK-ZDUSSCGKSA-N 450.970 0.585 0 10 JCAE CCN(CC)S(=O)(=O)N1CCN(C(=O)NCc2ccncc2OC[C@H]2CCOC2)CC1 1251666250 GCZGEUWHMGGEDZ-KRWDZBQOSA-N 455.581 0.911 0 10 JCAE CC(C)(Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](CC(N)=O)C1)N1CCOCC1 1287092552 DCBRAIHMXKFEIB-SJORKVTESA-N 468.624 0.383 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1C[C@@H]1CCCCS1(=O)=O 1288146819 DPYHJNQAZHIROC-DLBZAZTESA-N 482.607 0.211 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCCN(Cc3cnn(C)c3)CC2)n1C[C@H](C)CN1CCOCC1 1288705031 IDRKMZDCEIVJQA-HXUWFJFHSA-N 487.653 0.830 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC(=O)N(C)C[C@H]2C)n1Cc1ccc(N(C)C)nc1 1288798748 BIFBBCUERGIEAO-KGLIPLIRSA-N 450.569 0.065 0 10 JCAE Cc1nc2ccccc2n1CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](S(C)(=O)=O)C1 1290474090 HLJGJGFLVZDBDV-HOCLYGCPSA-N 495.631 0.870 0 10 JCAE C[C@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(S(C)(=O)=O)CC2)CCN1CC(F)(F)F 1291240551 CJAAMYMQTISKCT-STQMWFEESA-N 464.514 0.879 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1cccc(C)n1 1293231003 DENRAJDFWASWJY-QZTJIDSGSA-N 477.591 0.272 0 10 JCAE CCO[C@@]1(c2nnc(N3CC[C@](C)(C(N)=O)C3)n2CC2(CS(C)(=O)=O)CC2)CCOC1 1296589223 ASWCXBZMDPVMKX-ICSRJNTNSA-N 455.581 0.457 0 10 JCAE COc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC[C@H](C(N)=O)C2)cc1F 1300186307 DSUJYUHDXCOCNV-JSGCOSHPSA-N 454.528 0.786 0 10 JCAE COc1ccc(OCc2nnc(N3CCN(C)C(=O)C3)n2CCS(=O)(=O)NC(C)C)cc1 1300293566 BOSWVIQVLBGDMM-UHFFFAOYSA-N 466.564 0.472 0 10 JCAE COCCN1CCN(c2nnc(-c3cccc(C)n3)n2C[C@H]2CC(=O)N(CCOC)C2)CC1=O 1301899818 GSAVIQCZAUXOTE-SFHVURJKSA-N 471.562 0.438 0 10 JCAE CS(=O)(=O)[C@H]1CCCCN(c2nnc(-c3cnccn3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)C1 1302426606 AYRWVSDTGTWEKU-CVEARBPZSA-N 483.620 0.420 0 10 JCAE CS(=O)(=O)N1CCN(c2nnc(COc3ccccc3F)n2C[C@@H]2CCCN2CCCO)CC1 1302477750 FVDXVCBXCBUDDM-SFHVURJKSA-N 496.609 0.925 0 10 JCAE CS(=O)(=O)NC1CCN(c2nnc([C@@H]3CCOC3)n2CCNS(=O)(=O)c2ccccc2)CC1 1302484151 CQAPEQHNIVYCFN-MRXNPFEDSA-N 498.631 0.279 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC(=O)N(C)C[C@@H]2C)n1CCNC(=O)Cc1cccc(F)c1 1303819587 HUZVZAUYLHUCMZ-GJZGRUSLSA-N 495.581 0.053 0 10 JCAE Cc1ccc(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@H](C(N)=O)C2)cc1 1304334676 DLCHFIXQZOSBRK-MSOLQXFVSA-N 462.576 0.474 0 10 JCAE Cc1noc(C)c1CN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCC(=O)N1CCOCC1 1304883950 HVFYZLIKXONQMF-INIZCTEOSA-N 466.564 0.670 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)NC[C@@H]3C2)n1CC(C)(C)N1CCC[C@@H](C)C1 1305020999 DMNNISOVCMSGNJ-IXDOHACOSA-N 482.655 0.613 0 10 JCAE CS(=O)(=O)C1(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)CCOCC1 1352183469 GXURIVXEUCZUDY-UHFFFAOYSA-N 450.966 0.767 0 10 JCAE CC(C)(C)C(=O)N[C@@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCS(C)(=O)=O)C1 1359489510 CJASLHJDGXHGRG-JKSUJKDBSA-N 489.664 0.746 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(-c3cccn3C)n2CCS(=O)(=O)NC(C)C)CC1 1360298575 BHYDOCQEUGGSOQ-UHFFFAOYSA-N 480.639 0.258 0 10 JCAE C[C@@H](CN1CCCCC1)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCS(=O)(=O)CC1 1360598776 FLFJRVXXZGKHSH-IRXDYDNUSA-N 459.638 0.537 0 10 JCAE C[C@@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H](C)CN1CCOCC1 1360605845 GQZRWSGYDDKZLI-VSZNYVQBSA-N 491.680 0.406 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(N3CCCNC3=O)CC2)n1C[C@@H]1CCOC[C@@H]1C 1360683628 FZAPJOYRAICACM-ULQDDVLXSA-N 483.639 0.945 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CCC3)CC2)n1CCC(=O)N1CCCCC1 1360707424 DIWSZCBXCRETTR-QGZVFWFLSA-N 467.640 0.965 0 10 JCAE Cn1ncc2c(N3CCN(C(=O)CN4CC[C@@](C)(NC(=O)C(F)(F)F)C4)CC3)ncnc21 1473738313 GVGZYDBPORPXPO-GOSISDBHSA-N 454.457 0.155 0 10 JCAE C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)Nc2ccccc2OCC(=O)N2CCOCC2)CC1 1476228317 FITOYDYVLMVJQA-KRWDZBQOSA-N 459.547 0.741 0 10 JCAE 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476.603 0.960 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(-c3cnn(C)c3)n2CC(=O)N(C)C2CCCCC2)C1 1516015009 FEMKMMPOXSKRMA-GOSISDBHSA-N 478.623 0.988 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc(-c2cccc(C)n2)n1CCC(=O)N1CCOCC1 1516796861 CWWWTPPNJXBIQX-UHFFFAOYSA-N 450.565 0.768 0 10 JCAE CN(c1nnc(-c2cnn(C)c2)n1C[C@H](C1CC1)N(C)C)C1CCN(S(C)(=O)=O)CC1 1516983398 FVTVKDROPQAQCT-GOSISDBHSA-N 450.613 0.879 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2CCN(CCN(C)C)CC2)C1 1517511998 DAXYMQQVPYJDHA-PMACEKPBSA-N 495.694 0.416 0 10 JCAE CS(=O)(=O)N1CCC[C@@H]1Cn1c(CC2CCCC2)nnc1N1CCC(OCC(N)=O)CC1 1519530035 GVLQRPLJHOABQX-QGZVFWFLSA-N 468.624 0.906 0 10 JCAE C[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2Cc2ccc(C[S@@](C)=O)cc2)CCN1S(C)(=O)=O 1520778386 CIYDXGUEGLVZNG-SHXRMZFQSA-N 494.643 0.626 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3[C@@H](C)[C@@H](C(N)=O)CC[C@H]3C)cc2)CC1 1531965882 VNTYSUAICSFFOL-VCBZYWHSSA-N 450.561 0.654 0 10 JCAE COc1ccc(Br)c(CN(C)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1 1537307919 GHCVUHQATDNMNA-UHFFFAOYSA-N 450.293 0.863 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](C)NC(=O)OC(C)(C)C)CC1 1540975712 LHTUINSGOKZTBI-ZIAGYGMSSA-N 473.600 0.470 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(-c3cnn(C)c3)n2CCC2(O)CCOCC2)CC1 1541704589 AYUQWWGGTBYFGS-UHFFFAOYSA-N 460.583 0.257 0 10 JCAE CC(C)OCCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H](C)CN2CCOCC2)CC1 1541879948 COCYZVMILZIBOD-UXHICEINSA-N 463.627 0.745 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCN(S(C)(=O)=O)CC2)n1CC1CCCCC1 1541939996 ICZHLGUHJGKTFA-HNNXBMFYSA-N 462.642 0.940 0 10 JCAE CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCS(=O)(=O)C1)C1CCCC1 1547373483 HSZGRPJJSWUSHD-RDJZCZTQSA-N 475.637 0.815 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@H]2CC(=O)N(CCOC)C2)CC1 1547419527 AIFPGTRWPRMBLT-GOSISDBHSA-N 487.609 0.757 0 10 JCAE CCN1CCCC[C@@H]1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1547686686 GQYACOLLVNQDBS-BBWFWOEESA-N 459.638 0.678 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2CCc2cccc(OC)c2)CC1 1547763267 BYYVRLOONBWWTC-UHFFFAOYSA-N 457.579 0.926 0 10 JCAE COC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(NC(C)=O)nc2)CC1 1554534740 AACNVIYTMCASME-QGZVFWFLSA-N 476.559 0.971 0 10 JCAE COCC(=O)N1CCN(c2nnc(COc3ccc(C)cc3)n2CCNC(=O)c2cc[nH]n2)CC1 1555204465 FCEMOZPPSSQDCK-UHFFFAOYSA-N 482.545 0.614 0 10 JCAE Cc1noc(CN(C)C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C\c2ccccc2)n1 1583173873 FGVFNODCEATUGM-CKDIWJPDSA-N 456.546 0.730 0 10 JCAE CCN1CCN(C[C@@H](C)CNC(=O)[C@@H]2CN(Cc3nc(O)c4ccccc4n3)CCO2)CC1 1585137066 GWEOHWDVCFGMCH-RXVVDRJESA-N 456.591 0.926 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(Cn3nc(C)cc3C)n2C[C@@H](C)CN2CCOCC2)CCO1 1596672624 BKYKSTOFZJVOJK-UWJYYQICSA-N 474.610 0.449 0 10 JCAE COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1597729242 AIRHKDVAFSXVPR-MRXNPFEDSA-N 456.908 0.598 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C[C@@H]3CCOC3)CC2)n1CCC1CCOCC1 1611708505 AJDWOLWOMIOALD-HKUYNNGSSA-N 470.640 0.864 0 10 JCAE CC[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCN2S(C)(=O)=O)C1 1614187610 GSNJWFDWEVJVDV-BBWFWOEESA-N 490.652 0.271 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ncccc2C)CCO1 1614242925 CIKAIPJQLZQPFL-AEFFLSMTSA-N 450.565 0.978 0 10 JCAE CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)N2C[C@@H](C)O[C@H](C)C2)NC(=O)c2ccccc2OCCN(C)C1=O 1615134851 SHWUMAPQLKDKPD-JXOCDABTSA-N 488.585 0.803 0 10 JCAE C[C@@]1(O)CC2(CCN(C(=O)c3cccc(OCCN)c3)CC2)OC[C@@H]1n1ccc(=N)nc1O 1615135483 SHRUMHJNMIPCPZ-PGRDOPGGSA-N 457.531 0.793 0 10 JCAE CN1C[C@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(C3COC3)C[C@@H]21 1615637578 YXYOLAXQMPGUCY-DYXWJJEUSA-N 460.556 0.164 0 10 JCAE CCS(=O)(=O)CCn1c(-c2ccccn2)nnc1N1CCC(NS(=O)(=O)CC)CC1 1617317682 FPZAFQZUFYVCSO-UHFFFAOYSA-N 456.594 0.683 0 10 JCAE CN(c1nnc(CNC(=O)c2cccs2)n1C[C@@H]1CCCN1CCCO)[C@H]1CCS(=O)(=O)C1 1617779839 FWCJLDNVRSBMCR-IRXDYDNUSA-N 496.659 0.740 0 10 JCAE CN(C[C@@H]1CCCCO1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCCC1 1618096423 CRPIFATWVGPEQC-IRXDYDNUSA-N 457.597 0.921 0 10 JCAE CN1CCN(c2nnc(CC3CCCC3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1=O 1618481814 FYBKNAUCNMUXQM-UHFFFAOYSA-N 453.547 0.553 0 10 JCAE COc1ccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)[C@H](C)CS(C)(=O)=O)cc1F 1619271355 DGTWACFTUMRENE-CHWSQXEVSA-N 477.584 0.954 0 10 JCAE COc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)CCNC(=O)C(C)C)cn1 1619284351 HHVOUNFUZWFAOC-KRWDZBQOSA-N 495.606 0.271 0 10 JCAE COc1ccc(OCc2nnc(N3CCN4C(=O)NC[C@@H]4C3)n2CC(=O)NCC(F)F)cc1 1619322029 FJJHPHDHGRQOAI-CYBMUJFWSA-N 465.461 0.461 0 10 JCAE COC[C@H]1CN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CC(=O)NC(C)C)CCO1 1619740235 DOYMJLVTYFBFEL-OAHLLOKOSA-N 455.519 0.568 0 10 JCAE COCc1noc(CN2CCN(C(=O)Nc3ccc(F)c(S(=O)(=O)N(C)C)c3)CC2)n1 1624670534 HWAKEOZACCRRRH-UHFFFAOYSA-N 456.500 0.955 0 10 JCAE COCCN(C[C@H](O)C(F)(F)F)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 1628078571 GHKWBWVNNXWDHK-HNNXBMFYSA-N 458.430 0.858 0 10 JCAE CC(C)(C)OC(=O)NCc1cc(C(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)ccn1 1632900274 BPYAJVOPUWKXIW-UHFFFAOYSA-N 450.521 0.976 0 10 JCAE C[S@@](=O)CCN1CCN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)CC1 1634149622 CKGBKFYWFFXBDL-XMMPIXPASA-N 451.408 0.887 0 10 JCAE CN(C)S(=O)(=O)N[C@H](CNC(=O)[C@](C)(O)CN1Cc2ccccc2C1=O)C1CCCC1 1638887043 HQWXKDZEZDKKFW-WIYYLYMNSA-N 452.577 0.464 0 10 JCAE COc1ccc(C(=O)N2CCS(=O)(=O)C[C@H]2C)cc1S(=O)(=O)NCc1ccccn1 1641477024 ICZMRBQBOQMKLA-CQSZACIVSA-N 453.542 0.828 0 10 JCAE O=C(CNS(=O)(=O)c1ccc(Cl)s1)N[C@H]1CCCN(CCN2CCOCC2)C1 1643547218 AIWYAPREKFQPLU-AWEZNQCLSA-N 451.014 0.593 0 10 JCAE COC(=O)[C@@H]1CC[C@H](NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccc(Cl)cc2)C1 1652150937 BTYKPVLWLYUJCL-INWMFGNUSA-N 480.992 0.880 0 10 JCAE CS(=O)(=O)CCn1ccc(NC(=O)N2CCO[C@@H](c3ccc(S(C)(=O)=O)cc3)C2)n1 1659327526 FCZLSSXBKLUENI-MRXNPFEDSA-N 456.546 0.937 0 10 JCAE COc1cc2c(cc1S(=O)(=O)NC[C@@H](N1CCOCC1)C(F)(F)F)C(=O)NCCC2 1661852971 AGCIOWUYYPKWPH-MRXNPFEDSA-N 451.467 0.913 0 10 JCAE CC(C)CN1CCN(c2nnc(-c3ccc[nH]3)n2C[C@@]2(O)CCS(=O)(=O)C2)[C@H](C)C1=O 1692427754 HNTNPBPDBSCTTN-QRWLVFNGSA-N 450.565 0.516 0 10 JCAE CC(C)CN1CCO[C@H](Cn2c(-c3cnccn3)nnc2N(C)CCNS(C)(=O)=O)C1 1692433791 FFHXBYQGQNXYGV-INIZCTEOSA-N 452.585 0.077 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc(CN2CCCC2=O)n1CCc1ccc(S(C)(=O)=O)cc1 1693549856 HMZQWPDHEOEYPV-MRXNPFEDSA-N 474.587 0.714 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C)C2)n1CC(=O)NCCc1ccccc1 1693757958 BMNPGORGTUNDJG-CVEARBPZSA-N 450.565 0.472 0 10 JCAE CCc1nnc(N2CCN(S(=O)(=O)c3csc(C)n3)CC2)n1CCNS(=O)(=O)CC 1694749158 GUPIRULNTDKEKS-UHFFFAOYSA-N 477.638 0.056 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(-c3cccnc3)n2CCNC(=O)c2cc[nH]n2)CC1 1695642331 AZHPLCAQARYYTC-UHFFFAOYSA-N 480.577 0.484 0 10 JCAE CCN(CCCn1c([C@@H]2CCC(=O)N2)nnc1N1C[C@@H](C)O[C@@H](COC)C1)S(C)(=O)=O 1695744550 FRFGZLPOALWBPN-OAGGEKHMSA-N 458.585 0.141 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(CNC(C)=O)CC3)n2CC(=O)NCC(F)(F)F)CCOC1 1696050195 GXZROQIODSGRLY-LJQANCHMSA-N 476.500 0.961 0 10 JCAE CCOCc1nnc(N2CCN(CC(=O)N3CCCCCC3)CC2)n1C[C@@]1(O)CCN(C)C1 1696333948 FVEBUPPWOFBPFG-HSZRJFAPSA-N 463.627 0.406 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc(Cc2ccncc2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1696473245 FGOZGBSIGWJZLV-KRWDZBQOSA-N 470.621 0.416 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(Cc2ccncc2)nnc1N1CCN(C(=O)NC)CC1 1696490554 GXPWHFLDEWTPCP-UHFFFAOYSA-N 464.596 0.397 0 10 JCAE CN(C)C(=O)CCCn1c(Cc2ccccc2F)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1696582567 IFRYZEVBFQHRKU-UHFFFAOYSA-N 484.540 0.212 0 10 JCAE CNC(=O)c1cccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCCO[C@H](C)C2)c1 1696935540 COUDIISGIZOKHK-APWZRJJASA-N 492.602 0.634 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1Cc1ccc(Cn2cccn2)cc1 1706623232 FAHPHDACLUSGPA-UHFFFAOYSA-N 486.602 0.791 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CC[C@H](CN2CCOCC2)C1 1706655686 AJRWRQZJVNGTJD-GOSISDBHSA-N 483.639 0.000 0 10 JCAE C[C@H](CN1CCCC1)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)CC[C@H]2C1 1706814693 CSHPDQAHRPXLLB-ZACQAIPSSA-N 453.613 0.431 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)[C@H](C)c2cc(F)ccc2F)n1CCNS(C)(=O)=O 1706848440 FDFPPMORWLITKR-VXGBXAGGSA-N 480.563 0.913 0 10 JCAE C[C@@H]1CCCCN1CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCCN(S(C)(=O)=O)CC1 1708057237 GOAOFGJKEDBERR-QZTJIDSGSA-N 467.640 0.965 0 10 JCAE CC[C@@H](C)NC(=O)c1cccc(Cn2c(C)nnc2N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c1 1708612286 AKJWLUXVIBASRX-MRXNPFEDSA-N 495.588 0.630 0 10 JCAE CN1CC[C@](O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(CCO)CCc2ccccc2)C1 1711274914 GJEBZRKRVXQDRE-SIKLNZKXSA-N 463.604 0.288 0 10 JCAE CS(=O)(=O)NCCn1c([C@H]2CCC(=O)N2)nnc1N1CCC(Oc2ncccc2F)CC1 1712711177 DGHAWIOVMUODGN-OAHLLOKOSA-N 467.527 0.360 0 10 JCAE CC(=O)N1CCN(c2nnc(COc3cc(C)cc(C)c3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1722792451 IBWGYVRMFLBTAN-JOCHJYFZSA-N 477.587 0.692 0 10 JCAE CC(=O)N1CCN(CCn2c(N3C[C@@H](C)[C@@H](N4CCN(C(C)=O)CC4)C3)nnc2C(C)(C)C)CC1 1722799528 UYIBVTRCTWQESL-KNQAVFIVSA-N 488.681 0.729 0 10 JCAE C[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N(C)C[C@H]1C)c1nccs1 1723850341 GNKFOOHHLZKTJL-KFWWJZLASA-N 483.620 0.538 0 10 JCAE Cc1ccc(NC(=O)[C@@H]2CCCN(c3nnc([C@H]4CCOC4)n3CCNS(C)(=O)=O)C2)nc1 1724397509 ICPNOCJTGOIDEQ-SJORKVTESA-N 477.591 0.890 0 10 JCAE Cc1ccc(OCc2nnc(N3CCC[C@H](CNS(C)(=O)=O)C3)n2CCS(C)(=O)=O)cc1 1724430120 BWKGBIICSLPVAC-QGZVFWFLSA-N 485.632 0.976 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCN(C[C@H]4CCCO4)CC3)n2CCS(=O)(=O)N(C)C)n1 1726137558 AZAANMTZXPLJFZ-LJQANCHMSA-N 480.639 0.332 0 10 JCAE C[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCS(=O)(=O)c2ccccc2)C1 1726613741 BNDVCNQPGWIGNO-FUHWJXTLSA-N 483.616 0.931 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCC[C@H](CNC(C)=O)C2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1727211904 GETGUTYUKOKHDQ-QZTJIDSGSA-N 497.666 0.831 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCO[C@@H](C)C2)CC1 1728357672 HPCQNLUDJWBIOS-SLFFLAALSA-N 496.678 0.986 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccccc2-n2ccnc2)CC1 1728663942 CXHMIZBISUWJLO-UHFFFAOYSA-N 479.589 0.908 0 10 JCAE CN(C[C@@H]1CCCN(c2nnc([C@H]3CCOC3)n2CC(=O)NCC(F)F)C1)S(C)(=O)=O 1729473777 DJKOKEGRFGQYPK-KBPBESRZSA-N 464.539 0.271 0 10 JCAE CC(C)(C)C(=O)N1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCCN2CCCO)CC1 1741146674 FUBYATXUKPHIIQ-LJQANCHMSA-N 475.638 0.942 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCS(C)(=O)=O)n1CCc1ccc(F)c(F)c1 1741911015 FJZSHDDJZADJBI-LBPRGKRZSA-N 465.548 0.890 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C(C)(C)C)C2)n1CCS(=O)(=O)CC1CC1 1741942630 BFKFFJQWUNOYHV-GDBMZVCRSA-N 477.653 0.964 0 10 JCAE CCCOc1ncccc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCNC(=O)CC1 1745824703 IFZQWGHNPPKTSS-AWEZNQCLSA-N 451.553 0.447 0 10 JCAE CCO[C@]1(c2nnc(N3CCO[C@@H](CNC(C)=O)C3)n2C[C@H](C(C)C)N2CCOCC2)CCOC1 1746736922 HCKOLZOFBIQEAY-YZUZCNPQSA-N 494.637 0.628 0 10 JCAE CCOC1CC(O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(CCOC)[C@@H](C)C2)C1 1746955156 GCHPKLCXBDZXJZ-DQOAATFDSA-N 471.624 0.267 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2CCC(=O)N2)nnc1N1CCC(C(=O)N2CCC[C@@H](C)C2)CC1 1747445175 GBQJEHZFQDQTLQ-SJLPKXTDSA-N 495.650 0.643 0 10 JCAE COc1cc(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCS(=O)(=O)CC2)ccc1C 1748527906 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25169605 FQAZAGYHAXHIGB-SNPRPXQTSA-N 455.606 0.301 0 10 JCAE biogenic CC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O 25419481 GORONBPZODIXCJ-VQTJNVASSA-N 464.588 0.849 0 10 JCAE biogenic O=C(O)[C@H](CNCCN1CCOCC1)[C@@H](NCCN1CCOCC1)c1ccc(Cl)cc1 43214068 ACWVNGWAGJPUMP-RTWAWAEBSA-N 454.999 0.926 0 10 JCAE COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NCCN3CCOCC3)C(=O)[C@H]1C2 43732646 UVNIKFOQNABAAK-GOSISDBHSA-N 460.531 0.621 0 10 JCAE NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CCCN(c3ccc(-n4ccnc4)nn3)C2)cc1 62164739 HFOPUPRJEOVKSH-KRWDZBQOSA-N 455.544 0.885 0 10 JCAE CC(C)[C@@H](NS(=O)(=O)/C=C\c1ccccc1)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 96504066 WTPIYRQRVBPZLP-QXPKXGMISA-N 478.527 0.007 0 10 JCAE C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]34)CC2)C[C@@H](C)O1 498194959 HYMZXZLRWVPMSD-QLCXLMDBSA-N 489.664 0.210 0 10 JCAE COc1ccccc1-c1noc(C2CN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)C2)n1 585214913 DFMSFOXRKXUNGJ-UHFFFAOYSA-N 451.443 0.118 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3ccc(N4CCN(C[C@@H]5CCCO5)CC4)nn3)CC2)cn1C 585474019 BKVZIQISBBJIIR-IBGZPJMESA-N 490.634 0.330 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)c2ccccc2NS(C)(=O)=O)CC1 589969078 BZOAIEUAYMMXTC-UHFFFAOYSA-N 452.558 0.929 0 10 JCAE Cc1ccccc1OC[C@H](O)Cn1c(OC(=O)c2cccnc2)nc2c1c(=O)n(C)c(=O)n2C 606630368 MQUDUWLNRXTUOB-MRXNPFEDSA-N 465.466 0.796 0 10 JCAE CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@](CCCNC(N)=O)(C(=O)O)N[C@H]2c1ccc(OC(C)=O)cc1 1088616269 KXLVVKJJMIMKSX-DDOIHHOZSA-N 474.514 0.929 0 10 JCAE O=C(c1ccc(O)nc1)N1CCN(C(=O)[C@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)CC1 1136519086 FGGAYNDVOVGABQ-PKOBYXMFSA-N 456.474 0.415 0 10 JCAE CCCn1c(CCC(=O)NCCC(N)=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 1147351332 FMUGFPAQKGCXHL-UHFFFAOYSA-N 451.549 0.391 0 10 JCAE CC(C)(C)NC(=O)CN1CCC(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1 1148891473 BHZROEACNZEZNS-UHFFFAOYSA-N 450.561 0.574 0 10 JCAE O=C(NC1CCN(S(=O)(=O)C2CC2)CC1)N1CC[C@H]2CN(C(=O)C(F)(F)F)C[C@@H]2C1 1223712250 BEVYFMNWYZURLP-STQMWFEESA-N 452.499 0.995 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2CCOc2ncccc2F)C1 1286845005 FIESOCWIGIPUQS-ZBFHGGJFSA-N 483.570 0.806 0 10 JCAE CC(=O)N1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)[C@H](C)C1 1286870555 CEOHXUBVWKOQIX-JUXOCIIHSA-N 498.650 0.657 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)Cn3cnnn3)CC2)n1CCc1cccc(F)c1 1288150948 FSHUTIIBMNUZAU-UHFFFAOYSA-N 470.513 0.133 0 10 JCAE NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)CNS(=O)(=O)c2ccc3c(c2)COC3)CC1 1290472449 BSWRCNZBFDIMJI-OAQYLSRUSA-N 458.540 0.366 0 10 JCAE C[C@H]1COCCN1CCn1c(-c2cccn2C)nnc1N1CCCN(S(C)(=O)=O)CC1 1291308109 HUVMKJQTDIQFDM-KRWDZBQOSA-N 451.597 0.476 0 10 JCAE C[C@H](CC(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1)N1CCc2ccccc21 1291776803 AXMJTZTVBJCZIU-AEFFLSMTSA-N 455.602 0.489 0 10 JCAE CCc1nc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](CNC(C)=O)C2)cs1 1292698972 GKQPPVXAWDEOTE-BBRMVZONSA-N 485.636 0.491 0 10 JCAE CCO[C@]1(c2nnc(N(C)C[C@H]3CCN(C(C)=O)C3)n2CCN2CCOC[C@H]2C)CCOC1 1296547698 AQKCAXQYDIHJIX-KKLQWCBXSA-N 464.611 0.956 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@H](C(N)=O)C3)n2CC2(S(C)(=O)=O)CCC2)CCOC1 1296640920 DUIPPGVEVPCYTH-MGPUTAFESA-N 455.581 0.599 0 10 JCAE CCOC1(Cn2c(C(=O)NC(C)C)nnc2N2CCN(C(=O)CN3CCOCC3)CC2)CCCC1 1296680318 ICFILRBOIJGRSG-UHFFFAOYSA-N 491.637 0.746 0 10 JCAE CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@H](Cn2cc(C)cn2)C1 1297703552 BNPUAFMRUKDNPA-JKSUJKDBSA-N 451.553 0.074 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)Cc2cccc(F)c2)CC1 1301731495 CBFJGFSFUNLKQO-SFHVURJKSA-N 457.510 0.396 0 10 JCAE CC(=O)N1CCN(c2nnc(Cn3nc(C)cc3C)n2CCC[C@@H]2NC(=O)NC2=O)[C@@H](C)C1 1301750316 RRNSSOOUFJMTRN-RDJZCZTQSA-N 457.539 0.185 0 10 JCAE CC(=O)N1CCN(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC[C@@H](C(F)F)C2)CC1 1301763111 CHFQIGKIDDWTGW-GOEBONIOSA-N 477.582 0.534 0 10 JCAE CC(C)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(S(C)(=O)=O)CC2)CC1 1303462599 GTJJZLWFVUIDEY-AWEZNQCLSA-N 462.642 0.432 0 10 JCAE CC1(C)COCCN1CCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(S(C)(=O)=O)CC1 1303981248 HJHVRBBKWGHJED-UHFFFAOYSA-N 492.606 0.118 0 10 JCAE Cc1cccc(OCc2nnc(N3CCS(=O)(=O)CC3)n2CCN2CCCS2(=O)=O)c1 1304513571 BMULKQXANGIPKK-UHFFFAOYSA-N 469.589 0.436 0 10 JCAE CC[C@H](C)c1nnc(N2CCN(C(=O)[C@H]3CCCN3C)CC2)n1C[C@@H]1CCS(=O)(=O)C1 1305512618 GTEPMHKIDPJKND-OKZBNKHCSA-N 452.625 0.969 0 10 JCAE CC[C@@H](C)c1nnc(N2CCN([C@@H](C)C(=O)NC3CC3)CC2)n1CC1(O)CCS(=O)(=O)CC1 1305517845 FCPAKBGRGAPLAQ-SJORKVTESA-N 482.651 0.520 0 10 JCAE CCC(CC)(Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1)SC 1305695173 HKJTYQALUMQNIQ-AWEZNQCLSA-N 460.626 0.469 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCC2)CCN1CCOC 1306431931 AFYDBMQOJIHETC-MSOLQXFVSA-N 486.639 0.073 0 10 JCAE CS(=O)(=O)C1CCN(S(=O)(=O)c2cc3c(cc2Br)NC(=O)CO3)CC1 1309277983 CHGGSDUQHWQZLS-UHFFFAOYSA-N 453.336 0.978 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCCOCC1 1314549972 BCKHCWBLPKXWQL-UHFFFAOYSA-N 457.578 0.515 0 10 JCAE CN(C)CCOc1ccccc1Cn1c(-c2cnccn2)nnc1N1CCS(=O)(=O)CC1 1314668287 DESWJLQKYFXHIX-UHFFFAOYSA-N 457.560 0.959 0 10 JCAE CO[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](NC(C)=O)C1)C(C)C 1315218106 GDIUCJPNBBMTAU-KURKYZTESA-N 472.612 0.387 0 10 JCAE CO[C@@]1(Cn2c(Cc3cccnc3)nnc2N2CCCN(S(C)(=O)=O)CC2)CCOC1 1315280502 CFAZXVNPCSSTSM-HXUWFJFHSA-N 450.565 0.541 0 10 JCAE CO[C@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)NCCc2ccccc2)C1 1315689252 GAFCDOSAKATNPT-WMZOPIPTSA-N 464.592 0.862 0 10 JCAE COC[C@H](C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC2(CCN(C)C2=O)CC1 1315783753 BOXOBALQDGLPLK-IAGOWNOFSA-N 484.623 0.342 0 10 JCAE COC[C@@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](NC(=O)OC(C)(C)C)C1)OC 1315802868 HRGIVKVUGIKHHB-HRCADAONSA-N 473.596 0.945 0 10 JCAE CSC1(Cn2c(Cn3nc(C)cc3C)nnc2N(C)CCNS(C)(=O)=O)CCN(C)CC1 1316409283 CNRCVCCZUHYBEW-UHFFFAOYSA-N 484.696 0.953 0 10 JCAE Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nc2c1c(=O)n(C)c(=O)n2C 1355535654 AOYDSIRPBXCXEG-UHFFFAOYSA-N 457.512 0.977 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(C)COCCO2)CC1 1359350694 LYKPJTSTNTYHPO-IFXJQAMLSA-N 458.585 0.141 0 10 JCAE CC(C)(C)OC(=O)N1CC(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCS(=O)(=O)CC2)C1 1359554276 GAGODEZVKQBMCB-OAHLLOKOSA-N 489.620 0.282 0 10 JCAE Cc1cc(C(=O)NC2CCN(c3nnc([C@@H]4CN(S(C)(=O)=O)CCO4)n3CC(C)C)CC2)no1 1360994960 HICZINYCUSWHGG-SFHVURJKSA-N 495.606 0.962 0 10 JCAE COC[C@@H]1CN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)cc(OC)c2OC)C[C@@H](C)O1 1447869015 GFJGIFVHAJCLGK-CABCVRRESA-N 458.533 0.601 0 10 JCAE C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@@H](CO)Cc3cnn(C)c3)cc2)C[C@@H](C)O1 1449364272 BMTOZNFNCQCDDA-JZXOWHBKSA-N 450.561 0.799 0 10 JCAE Cn1c(=O)nc(O)c2c(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO)cc(C3CC3)nc21 1457291902 ARCWFRDQIHZYJA-CYBMUJFWSA-N 459.503 0.965 0 10 JCAE CCOc1ccc(NC(=O)CN2CCN(C)C[C@H]2CO)cc1S(=O)(=O)N1CCCCC1 1460469990 HZIFFYZIQXBCCA-SFHVURJKSA-N 454.593 0.807 0 10 JCAE O=C(NCCN1CCN(c2ccc(F)cc2)CC1)Nc1cnn(CC(=O)N2CCOCC2)c1 1465752717 CABWTKDWSRISJS-UHFFFAOYSA-N 459.526 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CC(C)(C)OC(=O)N1CC2(COC[C@H](CNC(=O)[C@H]3C[C@H](O)CN3C(=O)OC(C)(C)C)O2)C1 2264531852 GHLPVCGEPAPSKT-HRCADAONSA-N 471.551 0.878 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](O)CN1C(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C 2299110995 OTOCSBQPBPLFCA-IHRRRGAJSA-N 465.569 0.411 0 10 JCAE COc1cc(C=CC(=O)N2C[C@@H](O)C[C@H]2C(=O)NCCCN2CCCC2=O)ccc1OC(C)=O 2323756254 AZCBTOQTXPVBTM-OALUTQOASA-N 473.526 0.724 0 10 JCAE CC(C)(C)OC(=O)N1CCC(O)(CC(=O)NC[C@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)CC1 2333600875 KAWLROSCFAOZMZ-UXLLHSPISA-N 473.567 0.596 0 10 JCAE CNC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C 2343319761 JYMKFLSWEAZQKL-JYJNAYRXSA-N 470.567 0.941 0 10 JCAE O=C1NCCC[C@@H]1NC(=O)[C@H]1CN(C(=O)NC2CCCCC2)CCN1C(=O)c1cccnc1 5415630 BYQXOQTVZMUPFM-RBUKOAKNSA-N 456.547 0.645 0 10 JCAE biogenic O=C(CCc1nc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)no1)N1CCOCC1 21873796 IEUILRBMQANRJK-UHFFFAOYSA-N 463.560 0.509 0 10 JCAE COc1ccccc1-n1nc(C(=O)N[C@H]2CCCCN2[C@H]2C(=O)CSC2=O)c(O)cc1=O 243888521 RPKPZOFFBCRGBW-APWZRJJASA-N 458.496 0.700 0 10 JCAE O=C(c1ccc(O)nc1)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 588743669 DLPLHILJVWZPOM-INIZCTEOSA-N 452.467 0.896 0 10 JCAE CCOC(=O)[C@@H]1CCCCN1C(=O)CN1CCN(c2ccccc2S(=O)(=O)NC)CC1 609040699 KKWSZMVOOSGXAJ-SFHVURJKSA-N 452.577 0.661 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)C2=NN(c3ccccc3)C(=O)[C@@H](C)N2)CC1 727742774 GUEURXXCJZOLHE-MRXNPFEDSA-N 470.555 0.582 0 10 JCAE Cc1c(C(=O)NCC2(OCCO)CCOCC2)cc(Br)cc1S(N)(=O)=O 1155196061 ANNBSVOJGUJFQH-UHFFFAOYSA-N 451.339 0.693 0 10 JCAE O=C(NCCN1CCC2(C1)OCCO2)c1sccc1S(=O)(=O)N1CCC(CO)CC1 1167473164 HUTIHNJRBCWEHQ-UHFFFAOYSA-N 459.590 0.320 0 10 JCAE Cc1cc(O)nc(N2CC[C@H](NS(=O)(=O)c3ccc(N4CCCS4(=O)=O)cc3)C2)n1 1194787853 AJROCNFTWGPHAR-AWEZNQCLSA-N 453.546 0.588 0 10 JCAE Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)NCC(=O)NCCN1CCCCCC1 1216300543 CVKDMVSPMJWSQN-KRWDZBQOSA-N 454.597 0.973 0 10 JCAE CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 1252876433 DZJKCZBABRADHK-IPMKNSEASA-N 451.593 0.437 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCOC[C@H]2CCOC2)CC1 1286861699 JQJVHBYSSZHYSQ-FUHWJXTLSA-N 472.612 0.390 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(CN4CCCC4=O)n3CCC(=O)N(C)C)C[C@@H]2C)CC1 1286869890 GKLABBIFCQNQFJ-AZUAARDMSA-N 488.637 0.258 0 10 JCAE CC1(C)CN(CCn2c([C@@H]3CCOC3)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)CCO1 1289043053 HXLKPQPCWSOXOX-QZTJIDSGSA-N 470.640 0.658 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@H]2CCOC[C@H]2OC)CC1 1295013249 BTOMBNXNXWRIQH-FUHWJXTLSA-N 486.639 0.766 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](OC)C2CC2)CC1 1295342740 CFVJVQCYDORGKE-RDJZCZTQSA-N 471.628 0.897 0 10 JCAE CCN1CCN([C@@H]2CCN(c3nnc(COc4ccc(C)cc4)n3CCS(=O)(=O)NC)C2)CC1 1296181935 HOEBURSOWZJOST-HXUWFJFHSA-N 491.662 0.931 0 10 JCAE CN(c1nnc(C(=O)Nc2ccccn2)n1CCNS(C)(=O)=O)[C@H]1CCCc2c1cnn2C 1298106585 HMAQWODUVJYISX-HNNXBMFYSA-N 473.563 0.722 0 10 JCAE CNC(=O)c1cccc(Cn2c(CN3CCCC3=O)nnc2N2CCC(C(=O)NC)CC2)c1 1299057261 HCARUPQLRIREII-UHFFFAOYSA-N 453.547 0.771 0 10 JCAE COc1ccc(-n2cnnc2SCC(=O)N2CCN(S(=O)(=O)NC(C)C)CC2)cc1 1299197702 GJDGIVNITVINQA-UHFFFAOYSA-N 454.578 0.755 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2N(C)CCCC2(C)C)C1 1299388861 CQUSQKHXHPUPIL-KZNAEPCWSA-N 498.650 0.731 0 10 JCAE COc1cc(OC)cc(-c2nnc(N3CC(=O)N(C)C[C@@H]3C)n2CCN2CCCS2(=O)=O)c1 1299933510 FHYSOIHIUYCEFI-HNNXBMFYSA-N 478.575 0.665 0 10 JCAE COc1ccc(Cn2c(CN3CCCC3=O)nnc2N2CCC(OCC(N)=O)CC2)c(OC)n1 1300224571 DXGBSAIVOPUJTC-UHFFFAOYSA-N 473.534 0.332 0 10 JCAE CS(=O)(=O)[C@@H]1CCCCN(c2nnc(-c3cnccn3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)C1 1302426608 AYRWVSDTGTWEKU-HZPDHXFCSA-N 483.620 0.420 0 10 JCAE CC(C)CN1CCN(c2nnc(-c3cnccn3)n2CCCN2CCC[C@H]2C(=O)N(C)C)CC1=O 1303188719 HIUHERFYHDSISY-FQEVSTJZSA-N 483.621 0.982 0 10 JCAE C[C@H](Oc1ccccc1F)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1C[C@]1(O)CCN(C)C1 1303931413 COMWFYKYJUWSMP-KKSFZXQISA-N 482.582 0.705 0 10 JCAE Cc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(S(C)(=O)=O)CC2)c(C)c1 1304349349 GLXWJWARUOEMQK-INIZCTEOSA-N 470.621 0.635 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC(N4CCNC4=O)CC3)n2CCNC(=O)C(C)C)n1 1304753697 DWMMNQRAPHJXAU-UHFFFAOYSA-N 457.583 0.906 0 10 JCAE CN(C)CCN(CC(=O)N(C)C)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 1310157735 GAPQMZVVUGFGAG-UHFFFAOYSA-N 459.544 0.330 0 10 JCAE CCn1cnnc1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(F)(F)F)[C@@H](C)C1 1313856938 AYLCUWHEYBETGH-KBPBESRZSA-N 476.529 0.913 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(Cn3nc(C)cc3C)n2CCc2ccn(C)n2)C1 1314006685 BFQXMVMFQQDXIM-GOSISDBHSA-N 461.596 0.634 0 10 JCAE CCOc1ccccc1OCc1nnc(N2CCNC(=O)CC2)n1CCN1CCN(C(C)=O)CC1 1314224535 DNMLFTVHCOHVGB-UHFFFAOYSA-N 485.589 0.746 0 10 JCAE CN(CCN1CCOC(C)(C)C1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(N(C)C)CCOCC1 1314871869 FBVCXHVDUCLNCS-LJQANCHMSA-N 498.694 0.838 0 10 JCAE COCC(=O)N1CCN(c2nnc(Cn3nc(C)cc3C)n2CCN(C)CC(F)(F)F)CC1 1315751498 DKAWRCWMINBBIW-UHFFFAOYSA-N 472.516 0.929 0 10 JCAE COCCN(C)S(=O)(=O)[C@@H]1CCCN(c2nnc(CC(C)C)n2C[C@@]2(O)CCO[C@H]2C)C1 1316077026 BMRZIAORBBTPSM-UEXGIBASSA-N 473.640 0.893 0 10 JCAE COCCN1CCN(c2nnc(-c3ccccn3)n2C[C@@H](N2CCOCC2)C(F)(F)F)CC1=O 1316129655 GASGWSCKGUQCCA-QGZVFWFLSA-N 483.495 0.898 0 10 JCAE CC(=O)N1CCN(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC[C@@H](C(C)C)C2)CC1 1359400179 DAEJUFIYJCAQEA-PKOBYXMFSA-N 469.656 0.925 0 10 JCAE CC(=O)N1CCN(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C(F)(F)F)C2)CC1 1359400957 DAKLMWSLHQYBRI-CVEARBPZSA-N 494.540 0.112 0 10 JCAE CC(=O)Nc1ccc(Cn2c(C(=O)NC(C)C)nnc2N2CCC(NS(C)(=O)=O)CC2)cc1 1359404176 GEWDFNYZWPDDOH-UHFFFAOYSA-N 477.591 0.941 0 10 JCAE CC(=O)Nc1ccc(Cn2c([C@H]3CCOC3)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)cn1 1359406313 AQITUXWYCMAAAL-YOEHRIQHSA-N 463.564 0.654 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCCC1 1360280541 DULFYVRGLDGLNE-QGZVFWFLSA-N 471.628 0.058 0 10 JCAE C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)c1nnc(Cc2ccncc2)n1CC(=O)N1CCOCC1 1360443495 AEIFWIJKHRSCSG-QGZVFWFLSA-N 499.597 0.968 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H]3NC(=O)OC[C@H]3C2)n1CC1(N(C)C)CCCC1 1360717899 AVOJXCWLWCCDDX-XHSDSOJGSA-N 469.612 0.697 0 10 JCAE Cc1cccc(NC(=O)CN(C)c2nnc([C@@H]3CCC(=O)N3)n2CCNS(C)(=O)=O)c1C 1360864377 AZHDXHRZMGINQN-INIZCTEOSA-N 463.564 0.470 0 10 JCAE Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N(C)[C@H]3CCNC3=O)CC2)c1 1446289258 HRSQAXVWYXBNLM-KRWDZBQOSA-N 450.561 0.263 0 10 JCAE COc1ccccc1NC(=O)CN1CCN(C(=O)[C@H](NS(=O)(=O)C2CC2)C(C)C)CC1 1466311373 DBXCAQOAHBBSSF-HXUWFJFHSA-N 452.577 0.884 0 10 JCAE C[C@H]1c2ccccc2CN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1493199339 AOZIIWWUOSBYSM-YOEHRIQHSA-N 469.589 0.737 0 10 JCAE CC(C)[C@H]1OCC[C@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C)C1 1494361700 DKLLLQMOWRHZHJ-VSZNYVQBSA-N 457.597 0.897 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCO[C@@]3(CCO[C@@H]3C)C2)n1CC1(C(N)=O)CCOCC1 1497107103 ANICJUGOAYXCPQ-MWTRTKDXSA-N 478.594 0.863 0 10 JCAE CCc1nnc(N2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1498974330 AJSIGSHRSNQBGX-OXQOHEQNSA-N 466.539 0.930 0 10 JCAE CCC[C@H](C)C(=O)NCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N[C@@H]2CCCC[C@H]21 1499980700 FSGSMGOPAKJSBS-MWDXBVQZSA-N 483.639 0.688 0 10 JCAE CCN(c1nnc(C(=O)N2CCCC2)n1C[C@@H]1CCCCS1(=O)=O)[C@H]1CCS(=O)(=O)C1 1501496882 DTNMXAIROMAXKN-HOTGVXAUSA-N 473.621 0.495 0 10 JCAE CCN(CC1CC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1502088636 AHPCRZNBXPSGPI-SJORKVTESA-N 490.652 0.129 0 10 JCAE CN(C1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@H]2COCCO2)CC1)S(C)(=O)=O 1503435604 HFSDYJFOMBHOMP-INIZCTEOSA-N 479.563 0.201 0 10 JCAE CNC(=O)CCn1c(CCN2CCN(c3ccccc3)CC2)nnc1N1CCC[C@@H](C(N)=O)C1 1503816020 AIPBUNANNLOLTF-LJQANCHMSA-N 468.606 0.481 0 10 JCAE CC(C)C(=O)NCCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCN1CCCO[C@H](C)C1 1512521530 DLWDDGJWGOXPBH-RTBURBONSA-N 484.667 0.890 0 10 JCAE CCC(CC)(Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1)OC 1513268038 DMZARFZRYVCJNW-IAGOWNOFSA-N 499.638 0.372 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2CCC[C@@H]2C(=O)N(C)C)CCO1 1514158101 HKGCAFADLJNTCO-GUDVDZBRSA-N 482.651 0.738 0 10 JCAE CN(c1nnc(CNC(=O)c2cccs2)n1CC(=O)NCC(F)F)[C@@H]1CCS(=O)(=O)C1 1517064404 CZMOUPAPVLKJOT-LLVKDONJSA-N 476.531 0.274 0 10 JCAE CN(C1CCN(c2nnc(CN3CCCC3=O)n2CCC2(O)CCC2)CC1)S(C)(=O)=O 1517068237 DPIYOLJOCBDRLZ-UHFFFAOYSA-N 454.597 0.566 0 10 JCAE CO[C@H](C)Cn1c([C@@H]2CCOC2)nnc1N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1 1517765416 BYWQDMGOGWOHBT-GDBMZVCRSA-N 453.569 0.370 0 10 JCAE O=C1CCCN1Cc1nnc(N2CCC[C@@H](C(F)(F)F)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1521456373 CBALXGRXVAYYSH-CXAGYDPISA-N 465.498 0.729 0 10 JCAE C[C@@H]([C@@H](C)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCCN1CCCO)S(C)(=O)=O 1541129544 FMNVVEWGPGDZPF-XDNAFOTISA-N 491.680 0.285 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC(=O)N(C)C[C@@H]2C)n1CCN1CCc2sccc2C1 1541917424 CBXIPTJDPHIONM-GJZGRUSLSA-N 481.648 0.675 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)OC[C@H]3C2)n1Cc1ccc(C(C)(C)O)cc1 1541945216 DIVCQMOFLMTGGC-WMLDXEAASA-N 478.575 0.805 0 10 JCAE Cc1oc(-c2cnn(C)c2)nc1C(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 1543739096 FUBCIOYNWDULMD-KBPBESRZSA-N 452.537 0.495 0 10 JCAE C[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(C(N)=O)CCOCC2)C[C@@H](C)S1 1544639893 IBEGSKSUOISFOK-MJBXVCDLSA-N 460.626 0.501 0 10 JCAE CCO[C@@]1(c2nnc(N(C)CC(=O)N3CCOCC3)n2C[C@@]2(O)CCSC2)CCOC1 1547856364 DHTOWAOTFLVYFS-PMACEKPBSA-N 455.581 0.093 0 10 JCAE COc1ccc(OCc2nnc(N3CC[C@H](S(C)(=O)=O)C3)n2CCCS(C)(=O)=O)cc1 1554974522 HYQNEFJTHGZKNW-KRWDZBQOSA-N 472.589 0.924 0 10 JCAE O=S1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCS(=O)(=O)c2ccccc2)CC1 1556036310 CFUDULOKGPMODA-MRXNPFEDSA-N 486.641 0.613 0 10 JCAE CCCS(=O)(=O)NCc1ccc(S(=O)(=O)N2CCN([C@H]3CCCN(C)C3)CC2)cc1 1561254463 BGAMUHGGMIDKTQ-IBGZPJMESA-N 458.650 0.917 0 10 JCAE CCN(C1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccs2)[C@H](C)O)CC1)S(C)(=O)=O 1585710757 CHYCWCCICPAORI-WFASDCNBSA-N 453.608 0.048 0 10 JCAE CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCC(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1 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COC(=O)CCCNC(=O)C1=C[C@@H](NC(=O)c2ccc(SC)cc2OC)[C@@H](O)[C@H](O)C1 3838469 WKDREEBHQRDSQK-GPMSIDNRSA-N 452.529 0.637 0 10 JCAE biogenic O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)[C@@H]1CC(=O)N(c2cccc(F)c2)C1 13726137 DSXDMRRPOLNVTM-QGZVFWFLSA-N 475.546 0.842 0 10 JCAE O=C(COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1)NNC(=O)c1ccccc1 16043400 OQRJCRDMUDJHKW-PZJWPPBQSA-N 497.529 0.968 0 10 JCAE CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCC(C)(C)N1CCOCC1 20173637 BQVOUYUYJCJFFV-UHFFFAOYSA-N 475.589 0.541 0 10 JCAE CN1CCN(S(=O)(=O)N2CCN(C(=O)Cc3csc(-c4ccccn4)n3)CC2)CC1 24697532 DINHHYULPJZBBR-UHFFFAOYSA-N 450.590 0.384 0 10 JCAE CC(C)NC(=O)N1CCN(C(=O)N2CCOCC2)[C@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1 25422504 NXXQOPHPRCIKBA-OALUTQOASA-N 480.610 0.483 0 10 JCAE biogenic CC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3cnccn3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1 25430668 ZOXWJVLWPWKKDX-AZUAARDMSA-N 493.524 0.433 0 10 JCAE biogenic COc1ccccc1CNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2C)C1 64565548 QMVOLNPFGZAAAX-UHFFFAOYSA-N 469.542 0.882 0 10 JCAE CC(=O)OC[C@@H]1O[C@@H](O[C@@H](C(N)=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 106038637 QXCHUKFHDDLXBX-DAKQKNLNSA-N 481.454 0.313 0 10 JCAE COc1ccc(NC(=S)N[C@@H]2C[C@H]3C(=O)NC[C@H](CCC(=O)N4CCOCC4)N3C2)cc1 209529517 UYHQMYGABUPFBS-AOIWGVFYSA-N 461.588 0.562 0 10 JCAE O=S1(=O)NC[C@H](O)CN(Cc2nccs2)C[C@@]2(COc3ccccc31)C[C@H](O)[C@H](O)C2 225446525 DAPHZDQBCUWXCN-ZFCANOHDSA-N 469.585 0.179 0 10 JCAE CCNc1cc(C)nc(N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)n1 585484089 SDJWPBJQSZLCRF-UHFFFAOYSA-N 456.572 1.563 0 10 JCAE CC(=O)N1CCN(C(=O)N2CCC[C@H](NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)C2)CC1 585969574 NRUSDBIEGWLCPW-WBVHZDCISA-N 455.515 0.536 0 10 JCAE COC(=O)[C@@H](F)C(NC[C@@H](c1ccc(OC)cc1)N1CCOCC1)=C1C(=O)N(C)C(=O)N(C)C1=O 814332950 CPLBTXWDVKXIMY-WMZOPIPTSA-N 492.504 0.474 0 10 JCAE C[C@H](NC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12)C(=O)Nc1ccccc1 1081168672 BBXLJIBASVJIKQ-IABRHEHASA-N 477.514 0.643 0 10 JCAE CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N2CCN(CC)[C@@H](C)C2)c(O)nc1=O 1151038467 DNVHPHRAEGFYOV-HNNXBMFYSA-N 452.556 0.253 0 10 JCAE O=C(c1oc2ccccc2c1NC(=O)N(CCO)[C@@H]1CCS(=O)(=O)C1)N1CCOCC1 1199331489 CPKCDWRAWJWXDU-CQSZACIVSA-N 451.501 0.919 0 10 JCAE COC(=O)[C@H](c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2cn(C)c(=O)nc2O)CC1 1210746135 BMKHEKLXRZSETA-HNNXBMFYSA-N 456.908 0.360 0 10 JCAE O=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1CCN(CCCc2ccccc2)C1=O 1226881277 DJWLCWPFBQYTNK-GOSISDBHSA-N 454.618 0.898 0 10 JCAE CC(C)C(=O)NC1CCN(c2nnc(Cc3ccccn3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1287123267 HYTWOQKGZRMWTD-JOCHJYFZSA-N 476.603 0.555 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCSCC2)n1C[C@]1(N2CCOCC2)CCSC1 1288883364 HIRDRNPDLUGACR-CRAIPNDOSA-N 476.694 0.649 0 10 JCAE Cc1nnc(N2CCN(S(=O)(=O)Cc3ccon3)CC2)n1CCCN1CCCO[C@H](C)C1 1290878336 GLEHBRTZRJICBO-QGZVFWFLSA-N 467.596 0.727 0 10 JCAE C[C@H]1COCCN1CCn1c(-c2cnccn2)nnc1N1CC[C@H](C(=O)NCC(F)(F)F)C1 1291308040 GGMIYUKCEBDURY-GJZGRUSLSA-N 468.484 0.961 0 10 JCAE CCCNC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)NCC(F)(F)F)C1 1294794412 IBDPBXUTRDFIDO-OLZOCXBDSA-N 459.473 0.650 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CSCCS2)C1 1299005072 FPZQOQQJDHECBL-PBFPGSCMSA-N 462.667 0.699 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3cc(Br)c[nH]3)n2C[C@@]2(O)CCO[C@@H]2C)CCO1 1299132612 HKLRIOTWZUPBTP-VZSAFFHGSA-N 469.340 0.527 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](NC(=O)NC3CC3)C2)n1C[C@H]1CCCOC1 1303837940 CAJXTFWTFZSPDX-SQWLQELKSA-N 455.585 0.355 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCNC(=O)C3)n2C[C@H](N2CCOCC2)C(F)(F)F)n1 1304762604 CHBQZFDTNXJPGC-HNNXBMFYSA-N 456.473 0.339 0 10 JCAE CCOC(=O)[C@H]1CCN(C(=O)Nc2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)C1 1309998477 HRRYIPYNEKTHEF-ZFWWWQNUSA-N 459.546 0.569 0 10 JCAE Cc1cc(N2CC[C@@H](NC(=O)NC[C@@H](NS(=O)(=O)N(C)C)C3CCCC3)C2=O)n(C)n1 1312126616 AFZTYINCFCFLOM-HZPDHXFCSA-N 455.585 0.088 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc(CN3CCCC3=O)n2CCNC(=O)c2cc[nH]n2)CC1 1313654520 BCBQCJXAJGVVTP-UHFFFAOYSA-N 486.581 0.137 0 10 JCAE CCN(CC)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)N(C)C)CC1 1313716273 ICDYEWFOWFFWTA-GOSISDBHSA-N 469.656 0.122 0 10 JCAE CCN(CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](C(=O)NC)C1)C1CC1 1313816588 DSFROKWWFLPOQL-SJLPKXTDSA-N 483.639 0.058 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H](C)CN2CCCC2)CC1 1313986442 COBBSTLBKRRSGK-LJQANCHMSA-N 460.627 0.504 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CC(=O)NC(C)C)CC3)n2CCc2nccnc2C)CCOC1 1314132817 FOXHQRRAOJDOFM-DEOSSOPVSA-N 486.621 0.918 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(-c3ccccc3OC)n2C[C@]2(O)CCN(C)C2)CC1 1314545349 HUNBXFUIWJTONX-QFIPXVFZSA-N 478.619 0.928 0 10 JCAE COCC(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC2(CCOCC2)C1 1315767691 DKTOKIGBQHDTFO-KRWDZBQOSA-N 487.623 0.669 0 10 JCAE CS(=O)(=O)[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCC(=O)Nc2ccccc2)C1 1316342307 GGOBOBAIQAABIY-WBVHZDCISA-N 481.600 0.832 0 10 JCAE CS[C@@H](C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(N2CCNC2=O)CC1 1316385541 DGSKUURNBBBSLY-GOEBONIOSA-N 487.652 0.357 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@H](C(C)C)N2CCOCC2)CCO1 1359444264 DHBSMZANCZALFX-VQTJNVASSA-N 477.610 0.212 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H]2CCCCO2)nnc1N1CC[C@H](NC(=O)NC2CC2)C1 1360315341 HJZHZPYXYIICTL-DLBZAZTESA-N 469.612 0.888 0 10 JCAE CC(C)OC[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(C(N)=O)CCCC2)CCO1 1360371286 BMTFEXVMLRSBBW-IAGOWNOFSA-N 469.608 0.856 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CCC3)CC2)n1CCC(=O)N1CCCCC1 1360707423 DIWSZCBXCRETTR-KRWDZBQOSA-N 467.640 0.965 0 10 JCAE CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)NCc2nnn(C(C)(C)C)n2)c1 1452623668 BVYFTFCRNGYLIR-UHFFFAOYSA-N 451.553 0.505 0 10 JCAE COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1C(=O)c1ccc(CNS(C)(=O)=O)o1 1467836072 CNXIRDHJXCMIIG-AWEZNQCLSA-N 459.521 0.953 0 10 JCAE Cc1cc(CNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)nc(N2CCCC2)n1 1468645514 BGTYVRDGWPYPHT-UHFFFAOYSA-N 458.544 0.436 0 10 JCAE O=C1[C@@H](N2CCN(S(=O)(=O)C[C@H]3CCCS(=O)(=O)C3)CC2)CCN1c1ccccc1 1474956085 BKUYEPJVFLNQTJ-HKUYNNGSSA-N 455.602 0.564 0 10 JCAE CCOCc1nnc(N2CCN([C@H](C(N)=O)c3ccccc3)CC2)n1C[C@@]1(O)CCN(C)C1 1503100363 BNSBTIKOCGSEOJ-NZQKXSOJSA-N 457.579 0.230 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@H]2CCC(=O)N2)n1Cc1ccccc1CN1CC[C@@H](O)C1 1503715167 HVWIDUZXWUGZIE-NSISKUIASA-N 469.590 0.662 0 10 JCAE CNC(=O)CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1C[C@H]1c1ccccc1 1503804898 ICIHNOSIBLAVGY-GBESFXJTSA-N 476.603 0.987 0 10 JCAE COc1ccc(-c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2CC(=O)NCC(F)F)cc1OC 1504200050 HTVFKHVFPITVFE-UHFFFAOYSA-N 495.531 0.554 0 10 JCAE COCC(=O)N1CCN(c2nnc(-c3cc(OC)cc(OC)c3)n2CCCN2CCOCC2)CC1 1504530317 HRMDUBGLRGRZND-UHFFFAOYSA-N 488.589 0.980 0 10 JCAE C[C@@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(C(=O)N2CCCC2)n1CCN1CCSCC1 1508428559 AUWDRXZHPYMWTO-JKSUJKDBSA-N 458.654 0.821 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](C)N2CCOCC2)C[C@@H](C)O1 1510181866 DLGYKFBOWCDKFM-AKHDSKFASA-N 487.671 0.154 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](NC(=O)NC3CC3)C2)n1CCc1cccnc1 1510191595 HOHJNDQENIPBGK-YOEHRIQHSA-N 462.580 0.566 0 10 JCAE C[C@@H]1CCCCN1C(=O)CN1CCN(c2nnc([C@@H]3CCCCO3)n2CCNS(C)(=O)=O)CC1 1512147863 IEFSTOAVGFSCLZ-MOPGFXCFSA-N 497.666 0.592 0 10 JCAE C[C@@H]1OCC[C@@]12CN(c1nnc([C@H]3CCS(=O)(=O)C3)n1CCC(=O)NC(C)(C)C)CCO2 1512577977 BDMHTJBWVSCOHC-CKJXQJPGSA-N 469.608 0.869 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCC[C@H]2OC)CC1 1516010766 GQFUQXMLDBNVIK-KURKYZTESA-N 499.638 0.278 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(C(=O)Nc3ccccn3)nnc2N(C)CCOC)c1 1517613293 GTNSHAMWYVIVOX-UHFFFAOYSA-N 459.532 0.964 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCCCCC2)CC1=O 1519217451 BHQHPZZFLDZLOO-GOSISDBHSA-N 468.624 0.351 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)N3CC[C@H]4OCC(=O)N[C@@H]4C3)c2c1 1535188586 GWANUXXZMCYTOZ-QZTJIDSGSA-N 462.528 0.700 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCSC[C@@H]2C)n1CCNS(=O)(=O)Cc1ccon1 1541684027 FHTPSHKJJIXJSQ-ZDUSSCGKSA-N 457.582 0.466 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCOC[C@@H](C2CCC2)C1 1541711615 BCKSUVLMWNFKNA-DLBZAZTESA-N 454.597 0.810 0 10 JCAE Cc1cccc(C)c1NC(=O)CN(C)c1nnc([C@@H]2CCC(=O)N2)n1C[C@@]1(O)CCN(C)C1 1542127226 IBHDJUKBQGBZHT-GAJHUEQPSA-N 455.563 0.988 0 10 JCAE COC(=O)CNC(=O)Cc1ccc(NC(=O)CNS(=O)(=O)c2c(F)cccc2F)cc1 1542589560 BHZFNCMNKBFFPL-UHFFFAOYSA-N 455.439 0.714 0 10 JCAE C[C@H]1C[C@@H](C)CN(C(C)(C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCNC(=O)C2)C1 1543522738 GKEBVZGPBDACJK-OWCLPIDISA-N 455.629 0.581 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1Cc1cnn(C)c1C 1545925235 GMUNCEUXIVEDHK-UHFFFAOYSA-N 452.585 0.368 0 10 JCAE CCn1cccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)C[C@@H](C)C(=O)NC)c1=O 1547624941 BZPQKJPDLXVNSE-GDBMZVCRSA-N 450.565 0.228 0 10 JCAE CCN1CCC[C@@H]1Cn1c(Cn2nc(C)cc2C)nnc1N1CCN(S(C)(=O)=O)CC1 1547677694 AFLOHIJADOMMQF-GOSISDBHSA-N 450.613 0.706 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@](C)(O)c1ccco1 1548311727 DPVFDBBIXXQWHA-KSSFIOAISA-N 460.578 0.552 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCCN(C(C)C)C1 1554379153 BHOAQWLXINCMLQ-ZACQAIPSSA-N 457.645 0.827 0 10 JCAE CNS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC[C@H](Cc2noc(C)n2)C1 1554509505 FEGBOLACBAGFNJ-OAHLLOKOSA-N 466.568 0.100 0 10 JCAE CS(=O)(=O)Cc1cccc(Cn2c([C@@H]3CCOC3)nnc2N2CCS(=O)(=O)CC2)c1 1555801365 IFWYKUPVQAGQPV-QGZVFWFLSA-N 454.574 0.610 0 10 JCAE O=C(Cn1c(C(=O)N2CCCC2)nnc1N1CCN(c2cccc(F)c2)C(=O)C1)NCC(F)F 1556012882 FGECLXIFUQPNEA-UHFFFAOYSA-N 479.463 0.888 0 10 JCAE CCN(CC)S(=O)(=O)N1CCN(C(=O)c2nnn(Cc3ccc(OC)cc3)c2C)CC1 1557965269 AJMPXIMZJJGBCM-UHFFFAOYSA-N 450.565 0.988 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@H](O)CN3CCCCC3)cc2)CC1 1570476871 DKYFEOZVSFIJRE-IBGZPJMESA-N 452.577 0.116 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c(Cc3cccnc3)nnc2N2CCC(OCC(N)=O)CC2)C1 1596075247 FHCSXLKIZRNUNG-LJQANCHMSA-N 455.563 0.993 0 10 JCAE CC(=O)N1CCN(CCn2c(-c3ccc(C)o3)nnc2N2CCC(NS(C)(=O)=O)CC2)CC1 1596282068 AZCGQNNNVYAWLS-UHFFFAOYSA-N 479.607 0.529 0 10 JCAE CC(=O)N1CCN(CCn2c(Cc3c(F)cccc3F)nnc2N2CCS(=O)(=O)CC2)CC1 1596288442 FGDQLTQXLNIOEF-UHFFFAOYSA-N 482.557 0.546 0 10 JCAE CC(C)CS(=O)(=O)N1CCC(NC(=O)[C@@H]2CCCCN2C(=O)c2ccc(O)nn2)CC1 1597811455 GBPFZWZUCMXCPJ-KRWDZBQOSA-N 453.565 0.743 0 10 JCAE CC(C)[C@@H](Cn1c(-c2ccc[nH]2)nnc1N1CCN(S(C)(=O)=O)CC1)N1CCOCC1 1598270937 CEDAVFQHUXDHRD-GOSISDBHSA-N 451.597 0.712 0 10 JCAE CC(C)NC(=O)c1nnc(N2C[C@@H](C)O[C@@]3(CCCOC3)C2)n1CCCN1CCOCC1 1608319826 ABWLVEXWFAIOQL-GCJKJVERSA-N 450.584 0.913 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(N3CCCCC3=O)CC2)n1CC1(O)CCS(=O)(=O)CC1 1608416602 GJNIOOZNTKZFPZ-UHFFFAOYSA-N 496.634 0.337 0 10 JCAE CC(C)NC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCC2)CC1 1610244648 HPLQRVWSSHQVAF-KRWDZBQOSA-N 456.613 0.493 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)NC[C@@H]3C2)n1C[C@@H](C)c1nccs1 1611482955 BLHOZARPVVMSEI-FRRDWIJNSA-N 454.582 0.362 0 10 JCAE 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CNC(=O)CSc1nnc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)s1 49369164 LHRFTQFDEAGSMM-UHFFFAOYSA-N 484.629 0.589 0 10 JCAE Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)CC1 238881056 PGMIQBHUSPICGQ-UHFFFAOYSA-N 455.518 0.546 0 10 JCAE CN(C)CCN1CCN(C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccc(Cl)cc2)CC1 557228290 IQRVOPUUXGRGIV-GOSISDBHSA-N 459.012 0.579 0 10 JCAE Cc1ccc(F)cc1S(=O)(=O)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1 585175456 SCDNYDZVBWJNAT-UHFFFAOYSA-N 464.567 0.549 0 10 JCAE COc1ccc(S(=O)(=O)NCCN=c2ccc(=Nc3ccc(C)cn3)[nH][nH]2)cc1C(N)=O 585459303 QYKLGNBVXYGUFI-UHFFFAOYSA-N 457.516 0.265 0 10 JCAE COc1cccc(OCC(=O)NCCNC(=S)NCCc2ccc(S(N)(=O)=O)cc2)c1 586401714 ZKBKTSKUDRITAE-UHFFFAOYSA-N 466.585 0.544 0 10 JCAE CS(=O)(=O)N[C@H]1CCCN(C(=O)C(=O)Nc2ccc(S(=O)(=O)C[C@H]3CCCO3)cc2)C1 596478422 KQGMBKJQAZCZJU-JKSUJKDBSA-N 473.573 0.118 0 10 JCAE NS(=O)(=O)c1ccc(CCCNS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)cc1 703974834 BZUXHDGVXAZWLX-UHFFFAOYSA-N 451.526 0.482 0 10 JCAE Cn1c(=O)n(CN2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c2ccccc21 731353957 AFWDPNNEAXKNLL-UHFFFAOYSA-N 457.512 0.635 0 10 JCAE COc1ccc(CC(=O)N[C@@H]2C[C@H]3CCCCN3C2=O)cc1S(=O)(=O)N1CCOCC1 1129611575 ASMBDKDGWRLTDJ-IAGOWNOFSA-N 451.545 0.528 0 10 JCAE Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(S(N)(=O)=O)CC3)c2)cc1 1176044946 DMFNUGLFTAIUKM-UHFFFAOYSA-N 452.558 0.781 0 10 JCAE COCCN(CCOC)C1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)CC1 1271847370 GVYOJEBGIXJHOV-UHFFFAOYSA-N 459.565 0.500 0 10 JCAE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCOC[C@@H]2[C@H]2CCCO2)cc1 1272072977 AECVBFPWNGWVBV-WOJBJXKFSA-N 456.561 0.990 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc3c(c2)OCO3)CC1 1286861465 HGVKOMZQUCYXPS-CQSZACIVSA-N 464.548 0.724 0 10 JCAE C[C@]1(C(N)=O)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2CC(F)(F)C2)C1 1288993681 BZTHAKWUVLMRHJ-GUYCJALGSA-N 462.523 0.358 0 10 JCAE Cc1nc([C@@H]2CN(c3nnc(CN4CCCC4=O)n3CCNC(=O)C(C)(C)C)CCO2)no1 1290381236 ICHSIEYFNCKXSU-HNNXBMFYSA-N 460.539 0.832 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc(CN2CCCC2=O)n1CCNC(=O)c1ccccc1F 1290984759 ADRKLKQAQXKKEP-HNNXBMFYSA-N 457.510 0.637 0 10 JCAE Cc1c(C(=O)NCc2ccccc2CN2CCC(O)CC2)cnc2c1c(=O)n(C)c(=O)n2C 1293999232 GBOLPRVUZXZWOG-UHFFFAOYSA-N 451.527 0.827 0 10 JCAE CCCNC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2[C@@H]2C[C@H]2C)C1 1294798954 AXINYRCXKLHOHU-VQHPVUNQSA-N 454.597 0.935 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1295343030 HYCNTWRBKBVRMK-KRWDZBQOSA-N 481.623 0.533 0 10 JCAE CCN(CC)[C@@H](C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1295378354 CWJPFAFDQNWJGN-HZMVEIRTSA-N 454.597 0.845 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(S(C)(=O)=O)CC3)n2C[C@@H](C)N(CC)CC)CCOC1 1296660641 GJDOPYTWWJJOQR-YLJYHZDGSA-N 458.629 0.742 0 10 JCAE CCOCc1nnc(N2CCC[C@@H](C(N)=O)C2)n1CCNS(=O)(=O)c1ccc(C)s1 1297206676 CVYCNJRWHHTAOJ-CQSZACIVSA-N 456.594 0.865 0 10 JCAE CN1C[C@H](N(C)C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CCC1=O 1298673240 BBNZGBUZWXUMMP-QGZVFWFLSA-N 450.561 0.379 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(N2CCCC2)CCOCC1 1298981571 DUDUCZQZEDUNPQ-ZWKOTPCHSA-N 482.651 0.644 0 10 JCAE COCC(=O)NC1CCN(c2nnc(-c3ccc[nH]3)n2CC2(S(C)(=O)=O)CCC2)CC1 1300903292 HTYISRRFELBECJ-UHFFFAOYSA-N 450.565 0.972 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(CC4CC4)n3CC(=O)NCC(F)F)C[C@@H]2C)CC1 1301708413 MOAUWAKZRVUMPN-MAUKXSAKSA-N 467.565 0.991 0 10 JCAE CC(=O)N1CCN(CCn2c([C@H]3CCCOC3)nnc2N(C)CCCS(C)(=O)=O)CC1 1301770606 OUHQOFVQBNUJFE-SFHVURJKSA-N 456.613 0.207 0 10 JCAE CC(C)(C)C(=O)N[C@@H]1CCCN(c2nnc(C(=O)Nc3ccccn3)n2CC(=O)N2CCOCC2)C1 1302005277 FCTJRHFHLURKIC-QGZVFWFLSA-N 498.588 0.915 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)CC(=O)N2CCOCC2)n1Cc1ccc2c(c1)OCCO2 1303806180 DCXLBMYJGUFYNF-OAHLLOKOSA-N 494.574 0.003 0 10 JCAE Cc1cccc(CCCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)[C@@H](C)CC(N)=O)n1 1304484716 AFJHLHZHYGFQTN-WMZOPIPTSA-N 479.607 0.647 0 10 JCAE C[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCOCC2(C)C)C1 1305090627 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CN1C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N1 757452150 TWPAKMOCAKNTOS-OALUTQOASA-N 452.467 0.830 0 10 JCAE Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)CC1 802512509 BTJPAHNHBIVVNQ-KUHUBIRLSA-N 486.572 0.122 0 10 JCAE COCCn1cc(N2C[C@@H](C(=O)Nc3ccc(N4CCOCC4)cc3C(N)=O)CC2=O)cn1 1151273671 DCCUEUJUYGPTQF-HNNXBMFYSA-N 456.503 0.457 0 10 JCAE Cc1ccc(NC(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)cc1NC(=O)CCN(C)C 1153650577 IERQAWLORWCYBM-DOTOQJQBSA-N 450.561 0.859 0 10 JCAE Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCN(C)C(=O)[C@H]3C)CC2)cc1 1154845884 CDXUVVGNBDTOJI-QGZVFWFLSA-N 450.561 0.297 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NCCCc3ncnn3C)ccc2F)CC1 1163360704 HMEGNBMZXILOMJ-UHFFFAOYSA-N 452.512 0.170 0 10 JCAE CN(C)C(=O)CN1CCN(S(=O)(=O)C[C@@H]2CCCN2C(=O)OCc2ccccc2)CC1 1208040053 AQZKXPCYSVWQFN-IBGZPJMESA-N 452.577 0.823 0 10 JCAE COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)NCC3CC4(C3)OCCO4)CC2)c1 1255103525 CAXYMERRXCRYEJ-UHFFFAOYSA-N 455.533 0.873 0 10 JCAE CC(C)NC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCOC2)CC1 1288261887 DFRZNVFSGNTJQR-WMZOPIPTSA-N 456.613 0.614 0 10 JCAE CC1(C)CN(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CC[C@@H](C(=O)NCC(F)(F)F)C2)CCO1 1289042423 DBOSGHBFPPOBNB-CABCVRRESA-N 487.527 0.845 0 10 JCAE O=C(CN1CCOCC1)N1CCN(C(=O)c2cnc(OC3CCOCC3)c(Cl)c2)CC1 1290491461 BORPZALVOXURJB-UHFFFAOYSA-N 452.939 0.909 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(C(=O)NC(C)C)n2Cc2cccnc2-n2cccn2)C1 1296324396 AHRDCYYHSQSZKE-QGZVFWFLSA-N 487.590 0.563 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(Cn3nc(C)cc3C)n2CCCC(=O)N(C)C)C1 1296338020 HSQFRGJFCNXGJM-QGZVFWFLSA-N 466.612 0.526 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc(CNC(=O)c2cccs2)n1CC1(S(C)(=O)=O)CC1 1298781477 CJZABIIMMHWAMD-UHFFFAOYSA-N 475.618 0.328 0 10 JCAE CN1CCC2(CCN(c3nnc(CC(C)(C)C)n3C[C@@]3(O)CCS(=O)(=O)C3)CC2)C1=O 1298884327 AQBBQVKTHLHARL-NRFANRHFSA-N 453.609 0.865 0 10 JCAE CO[C@]1(Cn2c(Cc3ccncc3)nnc2N2CCC(NS(C)(=O)=O)CC2)CCOC1 1299814650 HXHOOWTZCYGWNL-FQEVSTJZSA-N 450.565 0.587 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2CC(F)(F)C2)CC1 1300902574 FIPHTKKCABBFQE-GFCCVEGCSA-N 464.539 0.665 0 10 JCAE O=S1(=O)CC[C@H](c2nnc(N3CCC(CO)CC3)n2CCNS(=O)(=O)c2ccccc2)C1 1303119817 HNYIKALLJFGVQL-KRWDZBQOSA-N 483.616 0.367 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCOC3(CCCCC3)C2)n1CCNC(=O)C1CC1 1303869947 CIMMJSIMTGNRNK-HNNXBMFYSA-N 454.597 0.954 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2C[C@@H](C)O[C@]3(CCOC3)C2)n1CC1CCS(=O)(=O)CC1 1305131694 GDBVIFRXLVHXCD-ZRGWGRIASA-N 491.636 0.097 0 10 JCAE CCN(C1CCN(c2nnc(Cc3cccnc3)n2CCS(=O)(=O)N(C)C)CC1)S(C)(=O)=O 1313626193 FNSFBMGVQKLCGZ-UHFFFAOYSA-N 499.663 0.406 0 10 JCAE CCNC(=O)N1CCN(c2nnc(Cc3cccnc3)n2CCCn2cc(CO)nn2)CC1 1313999812 CADOWVHYXPQYIR-UHFFFAOYSA-N 454.539 0.290 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H](C2CC2)N(C)C)CC1 1314542481 HOAVZSNMVYSYOC-GOSISDBHSA-N 467.640 0.762 0 10 JCAE CN(C)S(=O)(=O)c1ccccc1Cn1c(C(=O)N2CCCC2)nnc1N1CCC[C@H](C(N)=O)C1 1314673885 AWKBYPKJRXKVDH-KRWDZBQOSA-N 489.602 0.514 0 10 JCAE CNC(=O)C(C)(C)Cn1c(-c2ccccn2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1314937014 HJVSTXNKTREDGS-UHFFFAOYSA-N 454.579 0.857 0 10 JCAE COCCN1CCN(c2nnc(-c3cnccn3)n2Cc2cccc(OCC(N)=O)c2)C[C@H]1C 1316127230 HMUFPPDYXZUPSA-QGZVFWFLSA-N 466.546 0.804 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c(C(=O)N3CCCC3)nnc2N(C)C2CCN(S(C)(=O)=O)CC2)C1 1359367183 DXGKYHNJKQAKMM-GOSISDBHSA-N 495.650 0.633 0 10 JCAE CC(=O)N1CCN(c2nnc(Cn3nc(C)cc3C)n2CCS(=O)(=O)NC(C)C)CC1 1359395632 DJSZIMLEMYZMEK-UHFFFAOYSA-N 452.585 0.136 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC(=O)N(C)C[C@H]2C)n1C[C@@H]1CCCN1C(=O)OC(C)(C)C 1360666274 GQGFCNGSEKUDBE-PMPSAXMXSA-N 499.638 0.955 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC3(CC2)COC(=O)N3)n1Cc1ccc(N(C)C)nc1 1360684512 CCEKOPLCFPSKHH-CQSZACIVSA-N 478.579 0.476 0 10 JCAE C[C@H](O)c1ccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCCN(S(C)(=O)=O)CC2)cc1 1360731545 FCOLSHDKGMGOQN-YJBOKZPZSA-N 462.576 0.803 0 10 JCAE C[C@H]1Oc2ccccc2N(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)C1=O 1445484726 DTAUZTOFNKTZDL-AEFFLSMTSA-N 452.511 0.910 0 10 JCAE COc1ccc([C@@H](CO)CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)cc1 1451103039 DHHSZRWYMJFEHB-MDYRTPRTSA-N 452.504 0.851 0 10 JCAE CC(=O)NC[C@H]1CCn2ncc(C(=O)NCc3ccc(C(=O)N4CCNC(=O)C4)cc3)c2C1 1464262792 ALDVLJVHIVTGJT-KRWDZBQOSA-N 452.515 0.084 0 10 JCAE COC(=O)CS(=O)(=O)Cc1ccc(CNC(=O)NC[C@H](O)c2c(C)nn(C)c2C)cc1 1469332149 HAXKSMFHPKFVIT-KRWDZBQOSA-N 452.533 0.658 0 10 JCAE CCCNC(=O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(C(=O)NCC)CC1 1501188961 AMYXNLOVRSQGAD-UHFFFAOYSA-N 477.591 0.726 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccc(NC(C)=O)nc2)CC1 1501898753 CWYITFMDJZLFDP-UHFFFAOYSA-N 499.620 0.808 0 10 JCAE CCOC1CC(O)(Cn2c(-c3cccc(S(=O)(=O)N(C)C)c3)nnc2N2CCN(C)C(=O)C2)C1 1502957286 HEKRHOOJMSXTED-UHFFFAOYSA-N 492.602 0.404 0 10 JCAE COc1cc(C)ccc1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](C)(C(N)=O)C1 1504063998 CABVYSPHGUCNMT-GCJKJVERSA-N 492.602 0.678 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(C)C)n3CCCn3cc(CO)nn3)C[C@H]2C)CC1 1508231458 GYDXOSLWGWNSHR-WIYYLYMNSA-N 473.626 0.955 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@H]3CCOC3)n2Cc2cccc(OCC(N)=O)c2)CCO1 1508373045 CRNRUBYTEMNIQZ-HKUYNNGSSA-N 458.519 0.036 0 10 JCAE CC(C)c1nnc(N2CCN(CC(=O)N3CCCCC3)CC2)n1C[C@H]1CCCN1S(C)(=O)=O 1509000416 AJJBMFAWNOGVIP-LJQANCHMSA-N 481.667 0.960 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C(C)C)C1 1509780390 DBQWHYHWJVJCND-LSDHHAIUSA-N 466.630 0.077 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)OC[C@H]3C2)n1C[C@@H]1CSCCS1 1510215869 ACFLVZWSKHEODY-YNEHKIRRSA-N 462.623 0.378 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3nnc(C(C)(C)C)n3CC3(O)CCOCC3)CC2)cn1C 1511577124 GIRZWQWZRBZEID-UHFFFAOYSA-N 481.623 0.670 0 10 JCAE C[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(O)CCC2)CC(C)(C)O1 1512467940 HNLGFWUUONDKED-HOTGVXAUSA-N 457.597 0.920 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc([C@H]3CCOC3)n2CC2([S@@](C)=O)CC2)CC1 1515560049 BYBOGVBFQZGEOC-NMEJYPJZSA-N 452.625 0.684 0 10 JCAE CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCC[C@H]2C)C[C@H]1C 1515917795 HWTYGNKRFKDDMB-QRVBRYPASA-N 469.656 0.626 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(CC3CCCC3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1516980081 AGFZCZZBOZJROU-SFHVURJKSA-N 452.625 0.656 0 10 JCAE CN(C)C1(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)CCC1 1516997175 GVMKXZHIUMNKEN-HOTGVXAUSA-N 453.613 0.479 0 10 JCAE CN(Cc1cnn(-c2ccccc2)n1)c1nnc([C@H]2CCC(=O)N2)n1CCS(=O)(=O)N(C)C 1517182783 GKUQWPKOYWXBRW-QGZVFWFLSA-N 473.563 0.338 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H]1CSCCS1 1517355794 HHXAIPZAIUACKH-STQMWFEESA-N 454.665 0.510 0 10 JCAE COCCN1CCN(c2nnc([C@H]3COc4ccccc4O3)n2C[C@@](C)(O)CCOC)CC1=O 1519217508 BTHCEFIDWMICNW-XXBNENTESA-N 475.546 0.873 0 10 JCAE COCCN1C[C@H](Cn2c(CNC(=O)c3cccs3)nnc2N2CC[C@@H](C(N)=O)C2)CC1=O 1519221372 HNXJVQOMWDRUSW-HUUCEWRRSA-N 475.575 0.076 0 10 JCAE CSC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCOCC2)CCN(C)CC1 1519982830 GFEVLZRRFLGMPQ-MRXNPFEDSA-N 474.653 0.275 0 10 JCAE CC(C)C(=O)NC[C@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2nncn2C)C1 1541273495 DQUKGKVRLOGJBY-HZPDHXFCSA-N 464.596 0.346 0 10 JCAE Cc1c(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@H](C(C)C)C2)cnn1C 1542110378 HBXQQRGLIYFPMW-ZWKOTPCHSA-N 467.596 0.562 0 10 JCAE CCN(C)C(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C[C@@H](O)c2ccccc2)CC1 1547316161 FGHVGVHRLHJLLP-RTBURBONSA-N 455.563 0.563 0 10 JCAE CCN1CCN([C@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CC(=O)N[C@@H]3CCCC[C@@H]32)CC1 1547698994 AZHNNMJDAFIEIZ-QRVBRYPASA-N 460.627 0.690 0 10 JCAE CCN1CCN(C2CCN(c3nnc([C@H]4CCOC4)n3CCS(=O)(=O)CC)CC2)C1=O 1547723053 BKNOMAZGEFIHMJ-INIZCTEOSA-N 454.597 0.943 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3cccn3C)n2C[C@H]2CC(=O)N(CCOC)C2)C1 1547778905 BHWHRAKDAOCECL-IRXDYDNUSA-N 479.607 0.297 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H]1CCCN(C(C)=O)C1 1554463416 FNWXZSIMYWBZBF-DLBZAZTESA-N 454.597 0.401 0 10 JCAE COC[C@H](C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2cccc(O)c2)CC1 1555236438 BLGFHJDPYPJUFS-YLJYHZDGSA-N 494.618 0.926 0 10 JCAE COCCN1C[C@@H](Cn2c(-c3ccc(OC)c(OC)c3)nnc2N2CCS(=O)(=O)CC2)CC1=O 1555573404 BFQJVTCADSGXSK-INIZCTEOSA-N 493.586 0.692 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@](C)(O)c2ccc(F)cc2)CC1=O 1555578664 ALHRCDQAZPGMMO-YCRPNKLZSA-N 498.581 0.230 0 10 JCAE CS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(c2ccc(F)cc2)CC1 1555807781 DQVZGISQDQXOOR-UHFFFAOYSA-N 450.540 0.911 0 10 JCAE CC(C)(C)OC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)c1cccc(N2CCCS2(=O)=O)c1 1583704139 FSTYIWLXALCHOU-INIZCTEOSA-N 458.558 0.807 0 10 JCAE COc1ccc(OC)c([C@H](O)[C@@H](C)NC(=O)[C@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)c1 1595029666 DZYBODLGNSYSQH-SUFBMKPHSA-N 454.549 0.959 0 10 JCAE COc1cc(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)ccc1OCC(N)=O 1596246770 FQMNREVFOVKOPG-SJLPKXTDSA-N 459.474 0.519 0 10 JCAE CC(C)N1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(C(N)=O)CCCC2)CC1 1608101118 BXDVCRCQBJTIFS-GOSISDBHSA-N 497.666 0.577 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCSC3(CCOCC3)C2)n1CCCC(=O)N(C)C 1611716645 BELHNLMHZKGYLO-OAHLLOKOSA-N 474.653 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CJFJUBROXOBBIL-IAGOWNOFSA-N 491.622 0.452 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCS(=O)(=O)CC2)n1Cc1cccc(C(F)(F)F)n1 1288879414 FTVQTNLQIZQRKY-LLVKDONJSA-N 482.510 0.585 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@]3(OCC)CCOC3)n2C[C@@H]2CCC[C@H](O)C2)CC1 1296286112 HSTRPUHAENHRMK-MSYCTHLASA-N 464.611 0.739 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3C[C@H](C)O[C@@H](CO)C3)CC2=O)cc1 1296470596 GYAUSPOXEJQWQT-LZLYRXPVSA-N 453.561 0.678 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1C[C@H]1CCCSC1 1297260988 FDGVAVLSPAQSAK-GOSISDBHSA-N 452.625 0.939 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2nccc(C(F)F)n2)CCO1 1301351718 CAGCXGCYDDAHFS-NEPJUHHUSA-N 461.495 0.516 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCNc2ccccn2)[C@H](C)C1 1301712774 AKHXCQLELOYPNI-HZPDHXFCSA-N 464.596 0.843 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@@H]4CCS(=O)(=O)C4)n3C[C@@H](C)N(C)C)C[C@@H]2C)CC1 1301767986 SBQJQCURVUSKIM-ONCXSQPRSA-N 481.667 0.119 0 10 JCAE CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)NC1CCN(S(C)(=O)=O)CC1 1307290107 GKUGHKUSRSOPHJ-UHFFFAOYSA-N 450.517 0.968 0 10 JCAE Cc1cc(N2CC[C@@H](NS(=O)(=O)C3CN(C(=O)c4cccc(Cl)c4)C3)C2=O)n(C)n1 1309253074 ABHKBVDGXXIBOF-MRXNPFEDSA-N 451.936 0.931 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc([C@H]3CCOC3)n2C[C@]2(OC)CCOC2)CC1 1313648835 AABDOSGQEZTMQA-PGRDOPGGSA-N 450.584 0.578 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2(N(C)C)CCC2)CC1 1313649085 IBQRBGGSZHPCHY-GOSISDBHSA-N 460.627 0.704 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C3CC3)n2CCNS(=O)(=O)c2ccccc2)CC1 1313991887 CBENDTLGNRJUPT-UHFFFAOYSA-N 461.592 0.392 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H](C)c2c(C)noc2C)CC1 1313991933 DPJVNJCLVINYFI-WMLDXEAASA-N 458.567 0.896 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc(-c2ccc3c(c2)OCO3)n1CCN1CCN(C(C)=O)CC1 1314522226 GCJORYIOVBAHJH-UHFFFAOYSA-N 492.602 0.709 0 10 JCAE CO[C@]1(Cn2c(-c3cnn(C)c3)nnc2N2CCC[C@@H](CN(C)S(C)(=O)=O)C2)CCOC1 1315275660 GXBVSGRDDKXJJQ-JXFKEZNVSA-N 467.596 0.592 0 10 JCAE COc1ccc(-c2nnc(N3CCOCC3)n2CC2(O)CCS(=O)(=O)CC2)cc1OC 1315428365 GETDAUNORVZUCY-UHFFFAOYSA-N 452.533 0.739 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)c2ccccc2F)C[C@@H]1C 1316128892 CVXAVZRNYJVHRZ-LPHOPBHVSA-N 473.553 0.955 0 10 JCAE Cc1c(C(=O)N[C@H](C)[C@@H]2CN(Cc3ccccc3)CCO2)cnc2c1c(=O)n(C)c(=O)n2C 1354154331 AHVDHYSCCYJQCR-APWZRJJASA-N 451.527 0.960 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CC[C@@]3(CCOC3)O2)C1 1359356618 PGPNQGPQSNUDND-VZRKHXGSSA-N 484.623 0.531 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C)n3CCc3ccc(S(N)(=O)=O)cc3)C[C@H]2C)CC1 1359399591 SKYQASAGSKJVFR-IERDGZPVSA-N 475.619 0.465 0 10 JCAE CC(=O)NC1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H](N2CCOCC2)C(F)(F)F)CC1 1359427643 BWVDXSZKIFUMGT-HOTGVXAUSA-N 473.500 0.597 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(Cc2ccccn2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1360315674 GYCWUGXIYWJOEO-MRXNPFEDSA-N 456.594 0.215 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(CN3CCOCC3)CC2)n1C[C@H]1CCC[C@H](O)C1 1360680575 FBRXTJRRPPCAHD-IHPCNDPISA-N 484.667 0.988 0 10 JCAE Cc1nnsc1Cn1c(CN2CCCC2=O)nnc1N1CCCN(S(C)(=O)=O)CC1 1360976257 DYCFKUQKLGPRKW-UHFFFAOYSA-N 454.582 0.080 0 10 JCAE CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCC(O)(CN(C)C)CC2)c1 1470693024 FPECMZGCYZXKLR-UHFFFAOYSA-N 454.593 0.362 0 10 JCAE CC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(OC[C@H]3CCOC3)c(F)c2)CC1 1474941639 CBQJPEVGCPIPPC-INIZCTEOSA-N 457.524 0.600 0 10 JCAE C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)Nc3ccc4c(c3)CC(=O)N4C)CC2)C[C@@H](C)O1 1476538472 FTGQJNYIKJPDCC-HUUCEWRRSA-N 451.549 0.709 0 10 JCAE CCOc1ccc(-c2nnc(N3CCO[C@@H](CNC(C)=O)C3)n2CCS(C)(=O)=O)cc1OC 1502816171 HAWNIDNYJUWCKB-KRWDZBQOSA-N 481.575 0.738 0 10 JCAE CNC(=O)C1CCN(c2nnc(-c3cnccn3)n2CCS(=O)(=O)N2CCSCC2)CC1 1503764875 GQCXGKDRVMYINA-UHFFFAOYSA-N 480.620 0.076 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCCN(c2ccccc2)CC1 1503829235 IANXSGLJOBGDNI-UHFFFAOYSA-N 461.592 0.780 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCO[C@H]2C(C)(C)C)nnc1N1CC[C@@H](CN2CCOCC2)C1 1503835312 CSCJPJLOVWBUTB-IPMKNSEASA-N 484.667 0.904 0 10 JCAE COCC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@](C)(O)c2ccc(F)cc2)CC1 1504527846 HDGPFZIGUHWRBS-QHCPKHFHSA-N 474.537 0.856 0 10 JCAE COCCN1C[C@@H](Cn2c(Cn3nc(C)cc3C)nnc2N2CC[C@@H](S(C)(=O)=O)C2)CC1=O 1504903398 ASLPRUGEYQCVIG-ZWKOTPCHSA-N 479.607 0.258 0 10 JCAE CS(=O)(=O)c1ccc(CCn2c(CN3CCCC3=O)nnc2N2CC[C@H](S(C)(=O)=O)C2)cc1 1505120446 FRGSSERPTPJENQ-SFHVURJKSA-N 495.627 0.670 0 10 JCAE CS(=O)(=O)NCCn1c(COc2ccc(Cl)cc2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1505150813 AOKMGFIRCXRUKE-OAHLLOKOSA-N 477.996 0.683 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(-c3cccc(OC(F)F)c3)n2C[C@@]2(O)CCN(C)C2)CCO1 1508372015 BWKZKFNNBHDQMY-PGRDOPGGSA-N 480.516 0.954 0 10 JCAE Cc1cc(CN2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CC3([S@](C)=O)CC3)CC2)no1 1510685006 HNYGXTZSGZDMMJ-IWAYBZMOSA-N 485.636 0.418 0 10 JCAE C[C@@H]1CCC[C@@](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC(OCC(N)=O)CC2)(N(C)C)C1 1512094619 FRPQYOABRUBARZ-DRSNIGMVSA-N 499.682 0.870 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCN2CCOC2=O)CC1 1513197832 HANYJXXWSRPUJN-DLBZAZTESA-N 476.582 0.108 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CCCC(=O)N(C)C 1513970498 AYLJWZYLFBJMOT-KRWDZBQOSA-N 466.546 0.775 0 10 JCAE CCCNC(=O)Cn1c(CCN2CCN(c3ccccc3)CC2)nnc1N1CCO[C@H](C(=O)NC)C1 1515116819 DXHLHWPBGBCTSR-NRFANRHFSA-N 498.632 0.120 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@](C)(OC)CC3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCOC1 1516190831 ALPOCJICOKSFTA-PCCBWWKXSA-N 472.608 0.875 0 10 JCAE CN(C)C1(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)CCC1 1516997179 GVMKXZHIUMNKEN-HZPDHXFCSA-N 453.613 0.479 0 10 JCAE COc1ccc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(=O)N(C)C)CC2)cc1 1518221224 FKYMBZFPZINTTA-KRWDZBQOSA-N 493.634 0.350 0 10 JCAE COCCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc2c1OCCCO2 1519099026 AULHXQPOBKTZFG-SFHVURJKSA-N 481.575 0.903 0 10 JCAE Cc1c(C(=O)NC[C@H](c2cccc(F)c2)N2CCOCC2)cnc2c1c(=O)n(C)c(=O)n2C 1527163861 DTFIPRKZMXLXPX-GOSISDBHSA-N 455.490 0.883 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N(C)Cc2ccccc2)CC1 1540965302 AIRDKMFUAWVZMM-FQEVSTJZSA-N 488.614 0.897 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@@H]2CCOC2)CCO1 1541072401 HHEPAWGELRWXAU-PKOBYXMFSA-N 492.602 0.573 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCN2CCCC2)[C@H](C)C1=O 1541556187 AMNMVQFCOQPOES-IAGOWNOFSA-N 455.629 0.677 0 10 JCAE Cn1c(C(=O)N[C@@H]2CC(=O)N(CCN3CCOCC3)C2)cc2cc(Br)cnc21 1544476227 HCAAEZLFKFVSNO-OAHLLOKOSA-N 450.337 0.999 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@H]3CCCS(=O)(=O)C3)cc2)CC1 1544970076 ASHNVLRBOMYKQR-MRXNPFEDSA-N 457.574 0.094 0 10 JCAE CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCS(=O)(=O)C1)C1CC1 1547372996 DUZCHFITXVMUST-GDBMZVCRSA-N 461.610 0.425 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H](C)N2CCOCC2)CC1 1547416803 BCURDVYFOBFMCM-SFHVURJKSA-N 464.615 0.721 0 10 JCAE CN(C)C(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[C@H](C(=O)N(C)c2ccccc2)C1 1552736137 HCAZEFMMTKLYJD-KRWDZBQOSA-N 453.547 0.978 0 10 JCAE CN(Cc1ccc([S@](C)=O)cc1)c1nnc(-c2cnn(C)c2)n1CCS(=O)(=O)N(C)C 1554162788 HZIHJSVQBLWBEU-PMERELPUSA-N 465.605 0.944 0 10 JCAE CN1CC[C@@](O)(Cn2c(-c3cccc(S(C)(=O)=O)c3)nnc2N2CCC(C(N)=O)CC2)C1 1554356213 GXLALXVPIPYSAN-NRFANRHFSA-N 462.576 0.117 0 10 JCAE CNC(=O)C(C)(C)Cn1c(-c2cnn(C)c2)nnc1N1CCC(C(=O)N2CCOCC2)CC1 1554372209 HQJOPAJSPDQOQA-UHFFFAOYSA-N 458.567 0.526 0 10 JCAE CNC(=O)[C@H]1CCCN(CCS(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C1 1559535993 HDAILNXLFJDDER-IBGZPJMESA-N 452.577 0.729 0 10 JCAE CCOC(=O)CNC(=O)[C@H]1COCCN1CC(=O)N[C@H](C)c1cc(OC)c(OC)cc1C 1559713056 FNDLTJNYMZQZFH-NVXWUHKLSA-N 451.520 0.570 0 10 JCAE C[C@H]1C[C@@H](NC(=O)CN2CCN(C(=O)OCc3ccccc3)CC2)C(=O)N1c1cnn(C)c1 1566153666 HENNEILXCZVWRV-FXAWDEMLSA-N 454.531 0.985 0 10 JCAE CCN1CCN(C(=O)Cc2ccc(NC(=O)c3cc(N4CCNC(=O)C4)ccn3)cc2)CC1 1566201368 DJGOXKGZBNUPDN-UHFFFAOYSA-N 450.543 0.977 0 10 JCAE Cn1nc(Br)c2c(=O)n(CC(=O)N3CCCC[C@@H]3CN3CCCC3=O)cnc21 1588076130 FTZLVTMHWUWUEU-GFCCVEGCSA-N 451.325 0.896 0 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BSZCOEHCMLWCBE-GFCCVEGCSA-N 483.433 0.216 0 10 JCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 1868163825 HDODLTDYPRLXJI-UHFFFAOYSA-N 480.568 0.700 0 10 JCAE C[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)N(C)C1CCN(C)CC1 1868633687 SWBIARRPMSMXIE-HNAYVOBHSA-N 485.628 0.318 0 10 JCAE CCCN1CCN(C(=O)[C@@H](C)NC(=O)CCS(=O)(=O)c2ccc(OC)c(OC)c2)CC1 1868739036 QOHSQMUNWPNMBD-MRXNPFEDSA-N 455.577 0.927 0 10 JCAE CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2ccc(OC(C)=O)cc2)NC(=O)CCS(C)(=O)=O)C1 1868884976 JWSXGSAJVAVCEP-QUCCMNQESA-N 496.582 0.876 0 10 JCAE CCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(C)cc(S(N)(=O)=O)c2)C(C)C)CC1 1869031215 DWRBKYUDHWAXHW-KRWDZBQOSA-N 454.549 0.698 0 10 JCAE O=C(Nc1nc(N2CCOCC2)nn1[C@@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1869952966 TZULXDGGTMPVLH-QZTJIDSGSA-N 488.570 0.462 0 10 JCAE COc1cc(C(=O)Nc2nc(N3CCN(C)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 1869961239 RBRHYQDCXAPWJV-OAHLLOKOSA-N 494.574 0.668 0 10 JCAE CN(CCO)c1nc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)n([C@@H]2CCS(=O)(=O)C2)n1 1870030170 YESWISOMDUJSAC-CQSZACIVSA-N 463.516 0.465 0 10 JCAE CCN(CC)c1nc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)n([C@H]2CCS(=O)(=O)C2)n1 1870058345 QCCRWWGVCJFVGV-HNNXBMFYSA-N 484.604 0.709 0 10 JCAE CCCOC(=O)COc1cn(CCCn2ccnc2)c(CN2CCN(CCO)CC2)cc1=O 1870332908 JCHPUCKCKBVOHR-UHFFFAOYSA-N 461.563 0.577 0 10 JCAE CN(C)C1CCN(Cc2cc(=O)c(OCC(=O)NCCCO)cn2CCCN2CCCC2=O)CC1 1870354415 BRBXZXHHZHOTNL-UHFFFAOYSA-N 491.633 0.264 0 10 JCAE CCN(CCO)Cc1cc(=O)c(OCC(=O)NCCCO)cn1CCc1ccc(OC)c(OC)c1 1870357782 PNVJBLIMBPPZDL-UHFFFAOYSA-N 491.585 0.800 0 10 JCAE COCCNC(=O)COc1cn(CCCN2CCOCC2)c(CN2C[C@H](C)O[C@@H](C)C2)cc1=O 1870519703 DGMICOXPKVRPLS-PMACEKPBSA-N 480.606 0.321 0 10 JCAE CC[C@H](C)NC(=O)COc1cn(CCN2CCOCC2)c(CN2CCC(O)CC2)cc1=O 1870528480 OEOMNEXKZBHLEP-SFHVURJKSA-N 450.580 0.431 0 10 JCAE N=c1[nH]nc(COc2cn(CCCO)c(CN3CCN(c4ncccn4)CC3)cc2=O)s1 1870576613 JIADLFHKUUHLHZ-UHFFFAOYSA-N 458.548 0.186 0 10 JCAE COCCCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CN1CC(O)C1 1870583642 PUMUFIQFJJKTJW-UHFFFAOYSA-N 480.543 0.630 0 10 JCAE CCOC(=O)COc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(C)CC2)cc1=O 1870694436 CUIDTEWOAXZTMF-UHFFFAOYSA-N 478.571 0.233 0 10 JCAE CN(CCO)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc3n[nH]cc3c2)[nH]1 1871630594 NOSCCIMJKPRCQM-UHFFFAOYSA-N 483.558 0.644 0 10 JCAE COCCn1c(C(=O)N(CCO)CCO)cc2c(NC[C@H](c3ccc(O)cc3)N(C)C)ncnc21 1875230203 XJXDJLFPIWUREK-OAQYLSRUSA-N 486.573 0.925 0 10 JCAE CC(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)NC1CCN(c2cn(C)c(=O)n(C)c2=O)CC1 1889560847 ZCSLZTQVIWZCPO-OAHLLOKOSA-N 474.587 0.586 0 10 JCAE CCCn1c(C(=O)N[C@@H]2CC(=O)N(c3cccc(OC)c3)C2)cc2c(=O)n(C)c(=O)n(C)c21 1890700142 LPGFHSKGQHESCS-CQSZACIVSA-N 453.499 0.993 0 10 JCAE CCCn1c(C(=O)N2CCN(c3ccc(-n4cccc4)nn3)CC2)cc2c(=O)n(C)c(=O)n(C)c21 1890971400 AGLIKNABROTUHN-UHFFFAOYSA-N 476.541 0.992 0 10 JCAE O=C(c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2)N1CCO[C@@H](C(=O)N2CCC(F)(F)CC2)C1 1891587553 COIDSORLWCIQJZ-WMLDXEAASA-N 486.541 0.830 0 10 JCAE Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)NCCN=c1ccc(-n2cccc2)n[nH]1 1891662708 VVHQFRAMDWUYPL-INIZCTEOSA-N 459.532 0.675 0 10 JCAE CS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)CC1 1892359453 QVCABDWVAOSAOU-LBPRGKRZSA-N 456.011 0.906 0 10 JCAE CC(C)(C)C(=O)N1CCN(C(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 1892365102 MOQTYXRDOBAVMM-UHFFFAOYSA-N 480.587 0.154 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CCO)C(=O)NCC[C@@H]1CN(C(=O)OC(C)(C)C)CCS1(=O)=O 2073236222 SREARYSTUXMJNZ-HUUCEWRRSA-N 479.596 0.803 0 10 JCAE CN(C(=O)OC(C)(C)C)C1([C@H](CN)N2C[C@@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C2)CC1 2074318265 IBHZWFUKEPWTFQ-AGIUHOORSA-N 451.490 0.568 0 10 JCAE CN(CCN1CCN(C(=O)OC(C)(C)C)CC1)C(=O)[C@]1(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1O 2197427169 LJAFMXMZKBPDNT-SBUREZEXSA-N 486.610 0.730 0 10 JCAE CO[C@@H]1C[C@@H](C(=O)NC[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1 2218621821 ZHYCZEWXFWDSDT-JKJDWNRSSA-N 459.540 0.468 0 10 JCAE CC(C)(C)OC(=O)NC[C@]1(CO)COCCN1C(=O)[C@H]1CC[C@H](O)CN1C(=O)OC(C)(C)C 2264573302 NAWZVWDVKKKUDW-DMPWYTOCSA-N 473.567 0.861 0 10 JCAE C[C@H](NS(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O)C1CCS(=O)(=O)CC1 2286050472 VZIVAPCXIQQCLC-XJKSGUPXSA-N 462.546 0.499 0 10 JCAE CCOc1ccc(C=C(C(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN)c2ccccc2)cc1 2322807836 FYOQKDMKNNNWCT-UHFFFAOYSA-N 496.520 0.257 0 10 JCAE CC(C)(C)OC(=O)NC[C@H]1C[C@H](CNC(=O)[C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2O)CO1 2332487847 HPDPNEGPGFJHEU-LUDNOHBGSA-N 473.567 0.765 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1CNS(=O)(=O)c1cncc(Br)c1 2333598420 GJRCGHKKEIQTHW-XQQFMLRXSA-N 452.327 0.464 0 10 JCAE O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCCN1CCCC1 8766758 UKCBAXDOBIMJHI-UHFFFAOYSA-N 482.628 0.748 0 10 JCAE CCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)N1CCNC(=O)[C@H]1CC(=O)OCCCC 10277958 UUNYRMPBUVQLOQ-HZPDHXFCSA-N 454.524 0.174 0 10 JCAE CC[C@H](C)OC(=O)C[C@H]1C(=O)NCCN1C(=O)N1CCNC(=O)[C@@H]1CC(=O)O[C@@H](C)CC 10278215 MQWYHFWWDJVUQR-VGWMRTNUSA-N 454.524 0.171 0 10 JCAE COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1S(C)(=O)=O 25421816 GWSGUJNNRPHVIL-MOPGFXCFSA-N 489.554 0.460 0 10 JCAE biogenic CCOC(=O)CSc1nnc(N)n1CC(=O)Nc1oc(C)c(C(=O)OCC)c1C(N)=O 40174654 ZYVBFZVHVUQYGR-UHFFFAOYSA-N 454.465 0.331 0 10 JCAE Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1 100681379 PSJKERZZGAKEGJ-LJQANCHMSA-N 495.439 0.855 0 10 JCAE CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)OCC3 252370284 XJZNMEMKZBFUIZ-RHHQJDIGSA-N 463.483 0.734 0 10 JCAE in-vitro COc1ccc(CN2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1 504775596 FBQKBKMMUCIWNI-OSJYTEGDSA-N 452.442 0.630 0 10 JCAE Cc1nc(NCCNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc(N2CCOCC2)n1 585428159 RBHAEDGHDMOWGT-UHFFFAOYSA-N 472.571 0.847 0 10 JCAE CN(C)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCN(C(=O)N3CCC(C(N)=O)CC3)C2)cc1 585926282 DQLPRGJSAMVYLU-QGZVFWFLSA-N 465.576 0.448 0 10 JCAE CCOC(=O)[C@@H]1CCCN(C(=S)NCCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1 586411511 RZVGTHDUBDWJBB-MRXNPFEDSA-N 470.617 0.816 0 10 JCAE CCc1cccc(OC[C@H](O)Cn2c(N[C@@H](CCC(=O)O)C(=O)O)nc3c2c(O)nc(=O)n3C)c1 606629667 DPBSOPAANGJBSJ-HIFRSBDPSA-N 489.485 0.568 0 10 JCAE O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)C(=O)Nc1ccc2c(c1)CCO2 643039628 DCJFLIYFJFWEFS-UHFFFAOYSA-N 459.528 0.223 0 10 JCAE CC(C)C[C@@H]1NC(=O)CC[C@@H](C(=O)N2CCC(O)CC2)NC(=O)c2ccccc2OCCNC1=O 643566202 DFOUNSAYMGAKIT-PMACEKPBSA-N 488.585 0.588 0 10 JCAE O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NCC(=O)N1C[C@@H](O)C[C@H](C(=O)O)C1 757413160 KHFAEGKHBRKJBX-HOTGVXAUSA-N 481.505 0.935 0 10 JCAE CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@](CCCNC(N)=O)(C(=O)O)N[C@H]2c1ccc2c(c1)OCCO2 1088616161 ITWSIKWIPBBFEH-DDOIHHOZSA-N 474.514 0.775 0 10 JCAE Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)Nc1cnn(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c1 1126234116 HUYAPUKVWKIFPG-CHWSQXEVSA-N 453.521 0.923 0 10 JCAE CN(C)S(=O)(=O)C[C@H](NC(=O)CNS(=O)(=O)c1c(F)cccc1F)C(F)(F)F 1140483370 HJLJDKUAXRMZSA-JTQLQIEISA-N 453.411 0.182 0 10 JCAE C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)N(CCN2CCOCC2)C1 1147763668 FWXVHXOFGDGCCC-LZLYRXPVSA-N 454.568 0.796 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC(=O)N(C)C[C@H]2C)n1C[C@H]1N(C)CCCC1(C)C 1288799173 DAQKILRZMPANAY-OWCLPIDISA-N 455.629 0.676 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H]2c2nncn2C)n1Cc1cccc(CO)c1 1288844420 ARAQRQVMBOZYRK-WMLDXEAASA-N 460.564 0.899 0 10 JCAE CN(C)S(=O)(=O)c1ccc(C(=O)N2CC[C@H](CS(N)(=O)=O)C2)cc1Br 1289436316 HCEUZVDEDWBQLQ-JTQLQIEISA-N 454.368 0.450 0 10 JCAE Cc1nnc(N2CCN(CC(=O)N[C@H]3CCC[C@H](C)C3)CC2)n1CCN1CCCS1(=O)=O 1290869089 BSASJCQRIOYSBB-HKUYNNGSSA-N 467.640 0.439 0 10 JCAE CN1C(=O)CC[C@@H]1C(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1 1293606150 FMAGPEPALQORFB-MRXNPFEDSA-N 458.378 0.988 0 10 JCAE CCCNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)N(C)C)C1 1294799492 GGVXJFOJPMEECN-RCCFBDPRSA-N 485.655 0.304 0 10 JCAE CCN1CCN([C@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CCO[C@H]([C@@H]3CCCO3)C2)CC1 1296119812 BMLNJYHHIZKWDA-AABGKKOBSA-N 463.627 0.827 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cccc(COC)c2)CC1 1296300984 CAUVXUDQWALCKN-INIZCTEOSA-N 479.607 0.935 0 10 JCAE CCOC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H](N2CCOCC2)C(F)(F)F)CC1 1296363425 HWXIVTQFPWSGCD-HNNXBMFYSA-N 491.515 0.958 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(=O)CN4CCOCC4)CC3)n2CC(C)(C)COC)CCOC1 1296646867 FIQHCKRXMOUTAJ-DEOSSOPVSA-N 494.637 0.584 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2CC2CCOCC2)CCOC1 1296648679 CCASLIJBWQQMBU-QFIPXVFZSA-N 450.584 0.567 0 10 JCAE CN(C)C(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](NC(=O)OC(C)(C)C)C1 1298004785 AVAIJXDOCMIZFS-ZIAGYGMSSA-N 456.569 0.372 0 10 JCAE Cn1ncc(CCCn2c(-c3cccc(S(C)(=O)=O)c3)nnc2N2CCNC(=O)CC2)n1 1298902604 FNRIAEMHOAUVKU-UHFFFAOYSA-N 458.548 0.436 0 10 JCAE COC[C@H]1CN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CC(=O)NCC(F)F)C[C@H](C)O1 1301382383 GEFHDXFEPSIDGL-UONOGXRCSA-N 491.499 0.813 0 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CN(C[C@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CCc2ccn(C)n2)C1)S(C)(=O)=O 1517224666 DZSZJASMTPYWHH-WBVHZDCISA-N 464.596 0.313 0 10 JCAE O=C(Cn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)N2CCCCC2)CC1)NCC(F)F 1521300196 HHEATNRXBGXECW-UHFFFAOYSA-N 496.563 0.030 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCOCC2)n1C[C@H]1CN(Cc2ccccc2)CCO1 1541948779 DFBATNNGSHSNQU-IEBWSBKVSA-N 464.592 0.626 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCO[C@@H]3C[C@@H](N(C)C)CC[C@H]32)cc1 1545943422 DIJYBVMQIJWQOO-QXAKKESOSA-N 453.561 0.852 0 10 JCAE CCCNC(=O)[C@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cc(C)no2)C1 1547224353 HRLPWLCERHVBTN-FUHWJXTLSA-N 495.606 0.698 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN2CCC[C@H]2C)CC1 1547415898 ACDKTELCNCBNNI-MOPGFXCFSA-N 460.627 0.704 0 10 JCAE CCNC(=O)C(C)(C)Cn1c(-c2cnn(C)c2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1547745653 GWXNJSNILAFPOS-AWEZNQCLSA-N 452.585 0.311 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(COc3ccccc3F)n2CCN2CCOC[C@H]2C)CC1 1547767816 FEDDDCLHCMYKKS-LJQANCHMSA-N 489.596 0.975 0 10 JCAE CCOc1ccc(Cn2c(C(=O)NC(C)C)nnc2N2CCO[C@@H](C(=O)NC)C2)cc1OC 1547963976 AFRGOWJXIKFOFJ-GOSISDBHSA-N 460.535 0.823 0 10 JCAE CCS(=O)(=O)C[C@@H](C)N(C)c1nnc([C@@H]2CCC(=O)N2)n1Cc1cccnc1N1CCOCC1 1548300985 HPFGMQPCHPDWPU-AEFFLSMTSA-N 491.618 0.769 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2ccc(OC)c(OC)c2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1552378194 BKUYCWPFTYYEIP-HNNXBMFYSA-N 487.604 0.525 0 10 JCAE CN(C)CC(C)(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C[C@@H]2CCOC2)CC1 1552860414 DNQFTHUQMZRMLN-OALUTQOASA-N 468.668 0.927 0 10 JCAE CN(C1CCN(c2nnc(-c3ccccn3)n2CC2(O)CCS(=O)(=O)CC2)CC1)S(C)(=O)=O 1554124306 GCPHVEQZPUKFND-UHFFFAOYSA-N 498.631 0.140 0 10 JCAE CN(Cc1cscn1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCC(=O)N1CCOCC1 1554195964 FLVKAPUCJZLRCP-CQSZACIVSA-N 454.578 0.522 0 10 JCAE CN1CC[C@@](O)(Cn2c(Cc3ccncc3)nnc2N2CCN(C(=O)NC(C)(C)C)CC2)C1 1554357345 DLGUWKBGZDZURI-QHCPKHFHSA-N 456.595 0.961 0 10 JCAE COC(C)(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)c2ccccn2)CC1 1554568803 CAFFQNLOWXONNP-HNNXBMFYSA-N 465.580 0.671 0 10 JCAE COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(=O)N2CCC[C@@H](C)C2)CC1 1555565937 GXHMTWLXJMIZDB-MJGOQNOKSA-N 498.650 0.732 0 10 JCAE COCCn1cc(Cn2c(C(=O)Nc3ccccn3)nnc2N2CCN(C)C(=O)[C@H]2C)cn1 1555568215 DONQUDOWBOZDLL-OAHLLOKOSA-N 453.507 0.484 0 10 JCAE NC(=O)[C@H]1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H](N2CCOCC2)C(F)(F)F)C1 1555998157 AVWRKGVHPJLTPT-KBPBESRZSA-N 459.473 0.089 0 10 JCAE C[C@@H](NS(=O)(=O)c1cccs1)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)OC(C)(C)C 1556995248 CEVGROSWTGHJDM-NEPJUHHUSA-N 452.576 0.382 0 10 JCAE CNS(=O)(=O)c1cccc2c1CCN(S(=O)(=O)c1c(C)nn(CCN(C)C)c1C)C2 1561559484 FWAVGIXYSGLFPK-UHFFFAOYSA-N 455.606 0.717 0 10 JCAE CCOc1ccccc1C(=O)N1CCN(C(=O)NCCC(=O)N2CCN(C(C)=O)CC2)CC1 1564116820 CHEBIBFMHXAGJA-UHFFFAOYSA-N 459.547 0.634 0 10 JCAE CN1CCN(CC2(C)CCN(C(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)CC1 1567408562 HKCXJUPOBSRCKR-KRWDZBQOSA-N 453.609 0.028 0 10 JCAE Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)N2C[C@H](C)O[C@]3(CCOC3)C2)cc1C 1568013221 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1616067090 GCWUOLDSNVDIDE-WIYYLYMNSA-N 471.514 0.632 0 10 JCAE CCN(CC)CC(=O)N1CCN(C(=O)CCS(=O)(=O)c2ccc(OC)c(OC)c2)CC1 1616471223 GNRORKXQCWAUKR-UHFFFAOYSA-N 455.577 0.880 0 10 JCAE CCOC1CC(O)(Cn2c(C(=O)NC(C)C)nnc2N2CCN(C(=O)NC(C)(C)C)CC2)C1 1616563058 AMSDSKAYSLQKHQ-UHFFFAOYSA-N 465.599 0.976 0 10 JCAE CN(C)C(=O)C1(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)CCCC1 1617567821 AQYDGGYTHYDRKE-HZPDHXFCSA-N 466.608 0.891 0 10 JCAE COc1ccncc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C[C@@H]2CCCO2)CC1 1619467918 HIVNDRNJXZTYNB-WMZOPIPTSA-N 479.607 0.641 0 10 JCAE COC[C@@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSC2(CCOCC2)C1 1619585016 CSDBGPVZJZXROR-IRXDYDNUSA-N 489.664 0.996 0 10 JCAE Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(CNS(C)(=O)=O)cc1 1628441680 DJUXKMVATZIQLS-UHFFFAOYSA-N 456.546 0.348 0 10 JCAE CN(C)CCNC(=O)c1ccc(CNC(=O)C2=NN(c3ccc(F)cc3)[C@H](C(N)=O)C2)cc1 1628733507 AOGYENUKEWIPCU-FQEVSTJZSA-N 454.506 0.854 0 10 JCAE CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC[C@@H](S(C)(=O)=O)C2)(S(C)(=O)=O)CC1 1632369389 DLJVACSHHUUNKT-CQSZACIVSA-N 452.595 0.836 0 10 JCAE CCOC(=O)[C@H]1CSCCN1S(=O)(=O)c1ccc(CCNS(=O)(=O)CC)s1 1659464083 GAWKOAWXCFCODC-CYBMUJFWSA-N 456.633 0.899 0 10 JCAE CN1CCN(CCCS(=O)(=O)NC2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 1661661782 BLFKMUPHFRERNY-UHFFFAOYSA-N 458.650 0.538 0 10 JCAE CCn1[nH]nnc1=NC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 1661784896 BMQUIXKAMAABTF-UHFFFAOYSA-N 450.344 0.477 0 10 JCAE COc1nc(N2CCN(C(=O)N[C@@H](C)CN3CCN(C)CC3)CC2)ncc1Br 1684077922 AQNBUYCWNOMAGO-AWEZNQCLSA-N 456.389 0.715 0 10 JCAE CC(C)(C)[S@@](=O)CCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1 1684908240 ATKFAVPIVMSBOQ-LJAQVGFWSA-N 456.590 0.744 0 10 JCAE CC(=O)N1CCC(Cn2c(C)nnc2N2C[C@@H]3[C@@H](NC(=O)OC(C)(C)C)CS(=O)(=O)[C@H]3C2)CC1 1690797972 VBYSFPPDOYDLHK-QYZOEREBSA-N 496.634 0.972 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCc2sc(C)nc2C)CC1 1690832290 DADLBVYHPQHDDC-ZDUSSCGKSA-N 455.610 0.873 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCNC(=O)C2CCC2)[C@@H](C)C1 1690832446 GYFVHRBQVOHEBJ-LSDHHAIUSA-N 469.612 0.252 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3cc(Br)cn3C)n2CCCn2cnnn2)CC1 1690836606 JGTSGJKJTTWCCS-UHFFFAOYSA-N 463.344 0.791 0 10 JCAE CC(C)[C@@](C)(O)Cn1c(CNC(=O)c2cccs2)nnc1N(C)CC(=O)N1CCOCC1 1691567809 DZKWXVNBZQVRDQ-NRFANRHFSA-N 464.592 0.972 0 10 JCAE C[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCCC[C@H](S(C)(=O)=O)C1)N1CCOCC1 1692723779 FHKXXZWWAAMZDG-KURKYZTESA-N 489.664 0.304 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CC(F)(F)F)n1Cc1cccc(OCC(N)=O)c1 1692764234 BMVSEPFRIBCBCA-NSHDSACASA-N 464.470 0.799 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCNC(=O)C2)n1Cc1cc2c(cc1OC(F)F)OCO2 1692799315 GPJSDHYPNANMDY-SNVBAGLBSA-N 488.473 0.203 0 10 JCAE Cc1cccc(-c2nnc(N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O)n2CC(=O)N2CCOCC2)n1 1693182501 FTIGPKHWSHVOSQ-JKSUJKDBSA-N 450.565 0.765 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc(-c3cnn(C)c3)n2Cc2ccc(C(N)=O)nc2)CC1 1695600610 HBQBEWJQSRDIHZ-UHFFFAOYSA-N 466.550 0.805 0 10 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CN(CCNS(C)(=O)=O)c1nnc(CN2CCCC2=O)n1Cc1cccc2c1OCO2 1554305233 DJJGYFPYRDOQPH-UHFFFAOYSA-N 450.521 0.163 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cccc(C)n2)nnc1N1CCN(C(=O)c2ccco2)CC1 1554504850 CVFULRCMLBEXOB-UHFFFAOYSA-N 459.532 0.753 0 10 JCAE COc1ccccc1Cc1nnc(N2CC[C@@H](S(C)(=O)=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1555071105 CZEQGOKYCDNPIB-UZLBHIALSA-N 484.600 0.050 0 10 JCAE COC[C@@H]1CN(c2nnc(-c3cccn3C)n2CCS(=O)(=O)N2CCSCC2)CCO1 1555390208 DSXSGEYTVSXLEB-INIZCTEOSA-N 470.621 0.514 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)NCC(=O)N2CCC(CN=[S@@](C)(=O)N(C)C)CC2)c1 1558757745 QTEUNVUXNKMKDX-GDLZYMKVSA-N 458.606 0.981 0 10 JCAE O=C(CN1CCN(C(=O)c2cccn2Cc2cccs2)CC1)N[C@H]1CCS(=O)(=O)C1 1565965388 GLVWTLGXWQDEHC-INIZCTEOSA-N 450.586 0.659 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(C)C)n3CCNS(C)(=O)=O)C[C@H]2C)CC1 1596133134 AVMZYCJKGKNJSB-SJLPKXTDSA-N 455.629 0.330 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@]2(O)CCO[C@H]2C)CC1 1596214628 UJYKIDOMNVLIMA-TXBYWVTISA-N 494.593 0.795 0 10 JCAE CC(=O)C[C@H]1COCCN1C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 1611514828 BOEDSROIYIDGTC-SFHVURJKSA-N 451.545 0.506 0 10 JCAE Cc1ccoc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NC(C)C)CC1 1611875890 GMHCTEGVHBUZNP-INIZCTEOSA-N 467.596 0.485 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCSC(C)C 1614074981 FPBPKUYNJCBDJI-GJZGRUSLSA-N 460.626 0.467 0 10 JCAE CCCNC(=O)CCn1c(C2CC2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1614960879 CJLSTSZPNVIUQQ-QGZVFWFLSA-N 454.597 0.703 0 10 JCAE CN(C)c1ccc(C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N2CCN(c3ccccn3)CC2)cc1 1614974325 XEVUAXQMKVKEAC-KKSHJYNMSA-N 455.559 0.189 0 10 JCAE CCN(C[C@@H](O)c1ccc(C)cc1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)NC 1615305184 ADEBZOZSBAVPPC-ZWKOTPCHSA-N 485.632 0.598 0 10 JCAE CC(=O)N1CCC2(CC=CC[C@H]3CN(Cc4cn(C)cn4)CC[C@@H]3NC(=O)CNC2=O)CC1 1615525699 KGPFXUYMTHLCPQ-FPOVZHCZSA-N 456.591 0.822 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc(C(=O)N2CCCC2)n1CCS(=O)(=O)c1ccccc1 1615663358 GFRRJNMDZQVMIP-UHFFFAOYSA-N 483.616 0.859 0 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CC(C)(C)OC(=O)NCCN(CC(=O)N1CCS(=O)(=O)[C@H](C(=O)O)C1)Cc1ccccc1 2077056906 ZNDWALIACYJNQI-KRWDZBQOSA-N 469.560 0.724 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H]1C(=O)NC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C 2080691738 ZYGDSQUUFFAHBM-XQLPTFJDSA-N 459.540 0.816 0 10 JCAE CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CNC(=O)[C@@H](F)C1(O)CN(C(=O)OC(C)(C)C)C1 2080708922 HUGVHXCUJZABGX-HUUCEWRRSA-N 460.547 0.974 0 10 JCAE COC[C@]1(NC(=O)[C@@H]2[C@@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2136258859 NBAVABCDBQLZJT-YDGQEPMXSA-N 473.567 0.860 0 10 JCAE Cn1nnc(Br)c1S(=O)(=O)NCCN1CCCN(C(=O)OC(C)(C)C)CC1 2174752220 IQWOQPSVWYLKLD-UHFFFAOYSA-N 467.390 0.799 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CC(F)F)C(=O)NC[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2213501646 ZOCVNNZRAATHAY-NRWUCQMLSA-N 453.483 0.992 0 10 JCAE CC(C)(C)OC(=O)NCC(CO)(CO)NC(=O)C[C@@H]1COCC[C@@H]1NC(=O)OC(C)(C)C 2254558297 RPRRZLTVVZSHNY-CABCVRRESA-N 461.556 0.671 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1COC[C@]1(NCCn1cnc(I)c1)C(=O)O 2326020295 XOMYWXBVMIMQCA-ZUZCIYMTSA-N 466.276 0.824 0 10 JCAE CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CNC(=O)[C@@]1(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1O 2332488143 PXVBZLBGBFYZIT-ZMPRRUGASA-N 472.583 0.387 0 10 JCAE CN1CCN([C@@](C)(COCCNC(=O)OC(C)(C)C)C(=O)O)[C@H](CNC(=O)C(F)(F)F)C1 2351155693 QUDIRBJYNUXWLR-ACJLOTCBSA-N 470.489 0.666 0 10 JCAE CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CNC(=O)CN2C(=O)OC(C)(C)C)(C(=O)O)CC1 2352076310 IIQKPHVMSIWRQK-ZDUSSCGKSA-N 470.523 0.692 0 10 JCAE CN(Cc1c(Br)nnn1C)C(=O)C1(S(C)(=O)=O)CN(C(=O)OC(C)(C)C)C1 2379887425 LHQOUOFXJXRKCJ-UHFFFAOYSA-N 466.358 0.570 0 10 JCAE CC(=O)N1CCN(C(=O)Nc2nc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)cs2)CC1 12159500 ULWQDIGCDMKSLV-UHFFFAOYSA-N 480.572 0.345 0 10 JCAE NS(=O)(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)/C=C\c3ccccc3)CC2)cc1 33496984 DOVZBTKXPRCHPI-GDNBJRDFSA-N 464.569 0.891 0 10 JCAE CCN1CCN(C(=O)CN2C(=O)C(C)(C)c3cc(S(=O)(=O)N4CCOCC4)ccc32)CC1 65314851 LJYLYJKPQRLWLI-UHFFFAOYSA-N 464.588 0.496 0 10 JCAE O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12 139581979 LPGWQGDUKIPAME-IQTAGMQYSA-N 484.505 0.424 0 10 JCAE O=[P@](O)(Oc1c[nH]c2ccc(Br)c(Cl)c12)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 584907028 SPFCOGVDMJGDCL-FAYOZSNISA-N 488.611 0.266 0 10 JCAE Cc1nc(S(=O)(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)c(Br)n1C 702782894 XRCOCFNUFFZXQY-QWRGUYRKSA-N 453.359 0.997 0 10 JCAE CN(CC(=O)N1CCOCC1)C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 748579327 OGIAHBMVKQXCFB-VWLOTQADSA-N 464.522 0.994 0 10 JCAE O=C1CN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCCC[C@@H]3N3CCOCC3)cc2)CCN1 1137282667 CVGKHYSHTPPKBH-OALUTQOASA-N 450.561 0.180 0 10 JCAE COCCN(C(=O)CCC(=O)N[C@H]1CS[C@H](C)C1)c1c(O)nc(=O)n(CC(C)C)c1N 1275950671 CESURXOLYVVZKR-ZIAGYGMSSA-N 455.581 0.957 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cccc(-n3cncn3)c2)C1 1286906331 DHOKAFUXTWROJT-MAUKXSAKSA-N 487.590 0.622 0 10 JCAE CC(C)(C)S(=O)(=O)CCn1c(C2CC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1287082501 HKTAKMBHGKXSGG-UHFFFAOYSA-N 468.624 0.350 0 10 JCAE CC[C@H](C)N(C)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](C)(C(N)=O)C1 1291772752 BQUPIQMTKFBIAP-RZQQEMMASA-N 471.628 0.043 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2nnc(C(C)(C)C)s2)C1 1296335249 AENPQPSAXDAVPU-STQMWFEESA-N 482.636 0.945 0 10 JCAE CCO[C@@]1(c2nnc(N(CC)[C@H]3CCS(=O)(=O)C3)n2CC2(CS(C)(=O)=O)CC2)CCOC1 1296561927 CTDPKKIBORVYNW-JXFKEZNVSA-N 490.648 0.768 0 10 JCAE CCO[C@]1(c2nnc(N(CCS(C)(=O)=O)C3CC3)n2C[C@@H]2CCCS(=O)(=O)C2)CCOC1 1296568785 HLSCMFOHJDELSF-OXJNMPFZSA-N 490.648 0.768 0 10 JCAE Cc1oc(S(N)(=O)=O)cc1C(=O)NC[C@H](Cc1cccc(F)c1)C(=O)N1CCOCC1 1297459701 CLWIAMSNTAXDHX-HNNXBMFYSA-N 453.492 0.822 0 10 JCAE Cn1cc(C[C@@H]2CCN(c3nnc(CN4CCCC4=O)n3CC(=O)NCC(F)F)C2)cn1 1298826074 HGFZDNJAMHNWHV-AWEZNQCLSA-N 450.494 0.584 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc(CN2CCCC2=O)n1Cc1ncnn1-c1ccccc1 1298991805 DOFBOVFJYVCCOL-MRXNPFEDSA-N 451.535 0.848 0 10 JCAE CNC(=O)c1cccc(CCn2c(C(C)C)nnc2N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c1 1299043617 BYIKOGUDSVHDML-UHFFFAOYSA-N 495.588 0.470 0 10 JCAE CNC(=O)CCn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CCN2C(=O)OC[C@@H]2C1 1299231091 FUDPNBZVJOXGAA-HNNXBMFYSA-N 461.910 0.638 0 10 JCAE CNS(=O)(=O)CCn1c(CNC(=O)c2cccs2)nnc1N1CCOC(C)(C)[C@@H]1C 1299321599 GEHQBDHMQGKQOY-ZDUSSCGKSA-N 456.594 0.823 0 10 JCAE CO[C@H](C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](C(=O)NC2CC2)C1 1299561326 HSHQZFFDFBQTNJ-HLLBOEOZSA-N 470.596 0.141 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(-c4cnn(C)c4)n3CC(=O)N(C)C)C[C@@H]2C)CC1 1301708559 OQUGGTKTCOXLAN-QFBILLFUSA-N 457.583 0.146 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccnc(N3CCCCC3)c2)CC1 1301712767 AGVAJCZRCHVJDR-QGZVFWFLSA-N 490.634 0.990 0 10 JCAE COCCN(C)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1301721351 GKKIVMZCJNEWTL-LJQANCHMSA-N 499.620 0.246 0 10 JCAE CC(=O)N1CCN(c2nnc(Cc3csc(C)n3)n2CCS(=O)(=O)N(C)C)[C@@H](C)C1 1301743506 TYNOUGCBDSRPRT-ZDUSSCGKSA-N 455.610 0.582 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCN(C3CC3)C2)C[C@H]1C 1301874195 GHMAWIURWMAQAT-FGTMMUONSA-N 469.656 0.530 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(COc3cc(C)cc(C)c3)n2C[C@]2(O)CCN(C)C2)CCO1 1301910682 FTOFLARZDDUFCX-QPPBQGQZSA-N 472.590 0.882 0 10 JCAE CS[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](CN2CCOCC2)C1 1302557448 FYEUPNYLUMSILM-SQNIBIBYSA-N 488.680 0.521 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCN(CC(=O)N3CCCC3)CC2)n1CC1CC1 1303855917 BTAKOLHOBJXRLY-INIZCTEOSA-N 453.613 0.433 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CC(=O)N(CCOC)C2)CCS1 1306390516 IDGPCCJEAMWLHN-ARFHVFGLSA-N 474.653 0.715 0 10 JCAE C[C@@H]1[C@@H](C)N(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)[C@H](C)C(=O)N1C 1311381732 DGSLWTRJHKDDTG-BRWVUGGUSA-N 452.581 0.183 0 10 JCAE CN(C)S(=O)(=O)c1cccc(CNC(=O)NCCS(=O)(=O)N2CCSCC2)c1 1311895734 AMUSOZCJYYSZPN-UHFFFAOYSA-N 450.608 0.115 0 10 JCAE CCOc1ccccc1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)(=O)CC1 1314215126 AEYCMROUMQNNKX-SFHVURJKSA-N 499.615 0.293 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cnn(-c3ccccc3)c2)nnc1N1CCO[C@H](CNC(C)=O)C1 1315069222 ABIUJUGZRLWCRG-LJQANCHMSA-N 488.574 0.021 0 10 JCAE CO[C@H]1CCCN(c2nnc(CNC(=O)c3cccs3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1315701803 CAPWGSNITQBNFS-LIRRHRJNSA-N 469.589 0.434 0 10 JCAE COCCN1C[C@H](Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)Cc2cccc(C(N)=O)c2)CC1=O 1316113984 ANCKVZJXDILYQM-AEFFLSMTSA-N 469.546 0.459 0 10 JCAE COCCN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@H](N2CCOCC2)C(F)(F)F)C[C@H]1C 1316118388 HHCCYKHYLMQDSY-IAGOWNOFSA-N 491.559 0.836 0 10 JCAE NC(=O)[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccnc(C(F)(F)F)c2)C1 1316547528 HIBRKJHMKXOBMZ-CHWSQXEVSA-N 458.466 0.954 0 10 JCAE Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1 1317846905 GGTVEFKRKQFRKP-UHFFFAOYSA-N 452.577 0.911 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 1321487727 IJNDVNWOPNFXIY-UHFFFAOYSA-N 464.569 0.990 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)C2CCC2)C1 1359371198 GUSOCGBIEBIEFP-WMZOPIPTSA-N 454.597 0.858 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2CCOCCN(C)C)CC1 1359391953 HKRCVDQHKZHQFN-IBGZPJMESA-N 495.625 0.833 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(-c3cnccn3)n2CC(=O)NCCc2ccccc2)CCO1 1359447965 GNZWGAPCVMHHFX-IBGZPJMESA-N 464.530 0.435 0 10 JCAE CC(C)N1CCC(O)(Cn2c([C@@H]3CCCCO3)nnc2N2CCN(CC(=O)N(C)C)CC2)CC1 1360136124 HOAGSCGAUWRRKR-FQEVSTJZSA-N 477.654 0.965 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCO[C@]3(CCc4ccccc43)C2)n1CCNS(C)(=O)=O 1360253375 BXGMEZRQKHBRIB-OAQYLSRUSA-N 462.576 0.644 0 10 JCAE Cc1cccc(NC(=O)CN(C)c2nnc(C(=O)N3CCCC3)n2CCNS(C)(=O)=O)c1C 1360861971 AOWFFIQZCADLRZ-UHFFFAOYSA-N 477.591 0.755 0 10 JCAE CC(=O)N1CCN(C(=O)CCNC(=O)c2cn(CCCNC(=O)OC(C)(C)C)nn2)CC1 1464930488 QDLRAJZBGUCEBL-UHFFFAOYSA-N 451.528 0.004 0 10 JCAE C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H](S(C)(=O)=O)C1 1473353637 CABKRBCZPSXOJF-CRAIPNDOSA-N 459.590 0.544 0 10 JCAE 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JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CC(F)(F)CO2)C1 1508190571 PATNTYJSIAQNQB-BPLDGKMQSA-N 464.539 0.617 0 10 JCAE C[C@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(O)CCC2)CC(C)(C)O1 1512467948 HNLGFWUUONDKED-JKSUJKDBSA-N 457.597 0.920 0 10 JCAE CN(CC1CCC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1517209316 IDYGTCJNTSDLEV-IRXDYDNUSA-N 490.652 0.129 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCCN(C(=O)c2cccc(C)c2)CC1 1517628290 GXGUCBCEKBPTHK-SFHVURJKSA-N 489.602 0.439 0 10 JCAE O=S1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cccnc2OCC(F)F)CC1 1521567519 HVEHQXTVHKINRU-CQSZACIVSA-N 475.543 0.836 0 10 JCAE Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](CS(C)(=O)=O)c1ccccc1 1539797930 DKSPWAQZEZEHFC-QGZVFWFLSA-N 455.558 0.562 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(=O)NC(C)C)n3Cc3snnc3C)C[C@H]2C)CC1 1541000400 AASKYRGPWHLMPW-PBHICJAKSA-N 475.623 0.613 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)n1CCNC(=O)C1CC1 1541676685 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CC[C@H](C)NC(=O)CN1CCN(c2nnc(CC(C)(C)C)n2CC2(O)CCS(=O)(=O)CC2)CC1 1743904769 FMTASMQQZOFXFZ-SFHVURJKSA-N 498.694 0.843 0 10 JCAE CCN(Cc1cnn(C)c1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCOC1 1746242560 FWVKHTGDIMEJIU-WBVHZDCISA-N 453.569 0.408 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC[C@@H](S(C)(=O)=O)C3)n2CC2CCS(=O)(=O)CC2)CCOC1 1746717999 GTKNXJDSUQMQFL-XLIONFOSSA-N 490.648 0.768 0 10 JCAE CN(CCN1CCOCC1)c1nnc(CC2CC2)n1CCS(=O)(=O)N1CCSCC1 1747973273 ATNQHFRRPBRQJF-UHFFFAOYSA-N 458.654 0.378 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCCCN1C1CC1 1748096556 DAEFSZGLBIYECP-VYDXJSESSA-N 455.629 0.724 0 10 JCAE COCC[C@](C)(O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(c2nccnc2C)CC1 1749598762 GLYKXKVJKBCKHI-QFIPXVFZSA-N 458.567 0.727 0 10 JCAE COCC[C@@](C)(O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)c2ccccc2)CC1 1749602592 HNOOJVNONBBQKO-VGOFRKELSA-N 494.618 0.638 0 10 JCAE C[C@@H]([C@@H](C)N(C)c1nnc(Cc2ccccc2F)n1C[C@]1(O)CCS(=O)(=O)C1)S(C)(=O)=O 1750098802 HGVTWJYNAUCZLI-QEEYODRMSA-N 488.607 0.815 0 10 JCAE CS(=O)(=O)[C@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2CCC(O)CC2)C1 1750194470 HEKBSBOFJYXUNW-AEFFLSMTSA-N 489.664 0.040 0 10 JCAE CC(C)Cc1nnc(N2CCN(C(=O)N3CCCCC3)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1750749056 GOWAGOPTTDNCLE-NRFANRHFSA-N 468.624 0.754 0 10 JCAE Cc1nn(C)c(C)c1CN1CCN(c2nnc(C(=O)NC(C)C)n2CCS(C)(=O)=O)CC1 1751823826 FIUWNCXZKQUHKZ-UHFFFAOYSA-N 466.612 0.133 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(-c4cccn4C)n3CCS(C)(=O)=O)C[C@@H]2C)CC1 1760603239 RXARTCAKAUIGRS-FXAWDEMLSA-N 477.635 0.707 0 10 JCAE CC(C)N1CCO[C@H](CN2CCN(c3nnc(-c4cnn(C)c4)n3CCC(=O)N(C)C)CC2)C1 1761191140 FDCFRSMZOKYKAT-HXUWFJFHSA-N 473.626 0.388 0 10 JCAE CC[C@H](C)[C@](C)(O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1763390707 DEKOFEFZGAKCIQ-RQXXJAGISA-N 499.682 0.428 0 10 JCAE CCc1ccccc1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(N)=O)C1 1764520718 DGCQFYNPRGCUQB-MSOLQXFVSA-N 462.576 0.533 0 10 JCAE CCNC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2CCCN2C[C@H](C)O[C@@H](C)C2)CC1 1765648132 FBVIDBSSXVDXJX-OALUTQOASA-N 476.626 0.865 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(COC)CCOCC2)CC1 1765659064 BEDPMKUPBBGKAM-KRWDZBQOSA-N 484.623 0.475 0 10 JCAE CCNC(=O)N1CCN(c2nnc(C(=O)Nc3ccccn3)n2CC2(N(C)C)CCOCC2)CC1 1767223761 AAXZJPICNFMQLY-UHFFFAOYSA-N 485.593 0.888 0 10 JCAE CCOCc1nnc(N2CC[C@H](C(=O)NCC(F)(F)F)C2)n1CCS(=O)(=O)N(C)C 1767828102 CPSKTAZQRWJTFB-LBPRGKRZSA-N 456.491 0.211 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2nc(C)cs2)CC1 1768277792 AWOSCZIQKFJULQ-AWEZNQCLSA-N 488.661 0.902 0 10 JCAE COc1cc(F)cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)N(C)C[C@H]3C2)c1 1768349572 GQBYUQHGGOQWOQ-CJNGLKHVSA-N 481.554 0.640 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2ccccn2)C1 1769168676 CSQBUXYRANMNJI-UWJYYQICSA-N 477.591 0.211 0 10 JCAE COc1cccc(O[C@H](C)Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCNC(=O)CC2)c1 1770380649 GGZKVCNKMFHFNY-HZPDHXFCSA-N 463.560 0.983 0 10 JCAE COc1ccccc1C[C@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(=O)N1CCOCC1 1770422313 FASLBNMVERUGBY-DLBZAZTESA-N 494.618 0.823 0 10 JCAE O=C(Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](c2ccco2)C1)NCC(F)F 1770814034 DVYNXKGBTWXUDN-JSGCOSHPSA-N 459.475 0.732 0 10 JCAE CS(=O)(=O)N1CCCN(c2nnc([C@H]3CCOC3)n2CC2(S(C)(=O)=O)CCC2)CC1 1771359433 DRTLYSKIQYSLHP-HNNXBMFYSA-N 461.610 0.221 0 10 JCAE CS(=O)(=O)NCCn1c(Cc2ccc(F)cc2)nnc1N1CCC2(CC1)COC(=O)N2 1771367581 AMWVFHJTYPMNJZ-UHFFFAOYSA-N 452.512 0.636 0 10 JCAE CC(C)C[C@@H](C(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1)N1C(=O)c2ccccc2C1=O 1858189581 VYBIRPBJEAJPST-LPHOPBHVSA-N 475.567 0.803 0 10 JCAE Cc1noc(C)c1S(=O)(=O)N1CC[C@@H](NS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)C1 1858329480 AQDFVLIOZDOFIN-CQSZACIVSA-N 482.540 0.270 0 10 JCAE COc1ccc(OC)c(Cc2nnc(N3CCN(C(=O)c4cccn(C)c4=O)CC3)nc2O)c1 1859424079 LBNMFUYFQXLSQH-UHFFFAOYSA-N 466.498 0.846 0 10 JCAE CC(C)(C)Oc1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)CCCNS(C)(=O)=O)cc1 1860932914 KTHGFEJYBQCPDH-WMZOPIPTSA-N 455.577 0.771 0 10 JCAE COc1ccc(C(=O)N[C@H](CCC(N)=O)C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(OC)c1 1861064357 UENCCRRDYXPMMU-QGZVFWFLSA-N 478.527 0.032 0 10 JCAE Cc1ccc(CCC(=O)N[C@H](CC(N)=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1C 1861093648 KAWJFOXVXVBTDW-HXUWFJFHSA-N 474.583 0.603 0 10 JCAE NC(=O)CC[C@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)c1)C(=O)NCCCn1ccnc1 1861246276 MTYGVEQRILPKOL-FQEVSTJZSA-N 464.526 0.664 0 10 JCAE Cc1ccc(Cn2cc(C(=O)N[C@H](CCC(N)=O)C(=O)NC[C@H]3CCCO3)ccc2=O)cc1 1861272788 CONIFRFGEBSWKT-WOJBJXKFSA-N 454.527 0.864 0 10 JCAE O=C(NCc1nc2ccccc2[nH]1)[C@@H]1C[C@@H](O)CN1C(=O)CCN1C(=O)c2ccccc2C1=O 1861528089 AKHDTMSWAAGGTJ-KUHUBIRLSA-N 461.478 0.827 0 10 JCAE CC[C@](C)(NC(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 1861540270 XMZBLDMRZKJFOX-NRFANRHFSA-N 496.611 0.963 0 10 JCAE COc1ccc(CCN2C[C@H](C(=O)N[C@H](CCSC)C(=O)NC[C@@H](C)O)CC2=O)cc1OC 1861592632 DCELDWMLSATZSI-KBAYOESNSA-N 481.615 0.830 0 10 JCAE CCN(CC)CCCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CC(=O)N(c2ccccc2C(=O)OC)C1 1861612422 XRVZMYOCOYENCJ-OPYAIIAOSA-N 488.585 0.636 0 10 JCAE CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@H]2CC(=O)N(C(C)C)C2)C(=O)NCCCN(C)C)cc1 1861614224 ADZWTUFQAJWRCB-PZJWPPBQSA-N 460.575 0.964 0 10 JCAE Cc1nn(C)c2c1[C@H](c1ccccc1C(=O)O)C(C(=O)NCCCN1CCOCC1)=C(N)O2 1864659349 ZUSYEHNTSNQABL-SFHVURJKSA-N 455.515 0.960 0 10 JCAE CCCCCOc1ccc([C@H]2C(C(=O)NCCO)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OC 1865722688 XVLLDCDJHWIHPS-KRWDZBQOSA-N 488.541 0.465 0 10 JCAE COC(=O)c1ccc([C@H]2C(C(=O)N3CCCCCC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865736077 ICNXTPNNLLCVTB-INIZCTEOSA-N 468.510 0.968 0 10 JCAE COC(=O)CNC(=O)CCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(OC)cc(OC)c1 1867383658 SRKCUOSNLHWNIW-FQEVSTJZSA-N 489.500 0.980 0 10 JCAE COC(=O)CNC(=O)CCNC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc(OC)cc(OC)c1 1867383659 SRKCUOSNLHWNIW-HXUWFJFHSA-N 489.500 0.980 0 10 JCAE CC[C@H](C)N1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCC[C@H](O)CN3CCCCC3)cc2C1=O 1867591952 RGIMKRFUVLICCV-MDKPJZGXSA-N 488.585 0.525 0 10 JCAE COC(=O)CNC(=O)CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccccc1 1867773999 FMXXRIUQKMCLAU-HXUWFJFHSA-N 469.494 0.749 0 10 JCAE CCOC(=O)[C@@H]1CCCN(C(=O)CNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)C1 1868593937 IDDCZZORUWTZLS-GOSISDBHSA-N 480.587 0.154 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](C)C(=O)N2CCC3(CC2)OCCO3)cc1 1868740171 DXCKEDUWOUELPU-HNNXBMFYSA-N 467.544 0.679 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](C)C(=O)N(C)C2CCN(C)CC2)cc1 1868740229 GBHSPCFGSJZVJU-HNNXBMFYSA-N 452.577 0.866 0 10 JCAE C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)NCC(=O)N3CCC[C@H]3C(=O)NC3CCCCC3)cc2C1=O 1869530237 QGNAPANKMBCQGR-LIRRHRJNSA-N 498.536 0.925 0 10 JCAE COCCCN1C(=O)c2ccc(C(=O)NCC(=O)N3CCNC(=O)[C@H]3c3ccc(F)cc3)cc2C1=O 1869539426 QFDJRCMWRDHKQQ-OAQYLSRUSA-N 496.495 0.888 0 10 JCAE CC(C)[C@H]1c2[nH]cnc2CCN1C(=O)[C@H](C)NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O 1869623729 GHJRRTLEXCWGNS-BUXKBTBVSA-N 467.482 0.991 0 10 JCAE CN1CCN(c2nc(=NC(=O)c3ccc(Br)o3)n([C@H]3CCS(=O)(=O)C3)[nH]2)CC1 1869961506 VTIFHAPWOLXYPC-NSHDSACASA-N 473.353 0.419 0 10 JCAE CN(C[C@H]1CCCO1)C(=O)COc1cn(C[C@H]2CCCO2)c(CSc2nnnn2C)cc1=O 1870297967 MJYYGAXNUFDOJG-IAGOWNOFSA-N 478.575 0.859 0 10 JCAE O=c1cc(CN2CCN(CCO)CC2)n(CCOCCO)cc1OCc1nc(O)c2ccccc2n1 1870373571 AZFSBEXEZVTDTK-UHFFFAOYSA-N 499.568 0.195 0 10 JCAE COC(=O)COc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(C)CC2)cc1=O 1870449346 XSGBBVICOULVIU-UHFFFAOYSA-N 478.571 0.038 0 10 JCAE O=C(COc1cn(CCCN2CCOCC2)c(CN2CCCC2)cc1=O)NC[C@H]1CCCO1 1870544429 MLECZYXEESYDJW-OAQYLSRUSA-N 462.591 0.840 0 10 JCAE CN1CCN(Cc2cc(=O)c(OCC(=O)OC3CCCCC3)cn2CCOCCO)CC1 1870573689 HYCGKAQJMJTPLL-UHFFFAOYSA-N 451.564 0.859 0 10 JCAE COC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3CCC(CO)CC3)cc2=O)nc1C 1870585870 IUIBYBQATIRURQ-UHFFFAOYSA-N 494.570 0.614 0 10 JCAE CCN1CCN(c2nc(=NCc3cccnc3)nc(Nc3ccc(S(N)(=O)=O)cc3)[nH]2)CC1 1871507454 OBCCUDZAYHTKCI-UHFFFAOYSA-N 469.575 0.834 0 10 JCAE CC(=O)N1CCN(c2nc(=NCCCN3CCOCC3)[nH]c(=Nc3ccc4nc[nH]c4c3)[nH]2)CC1 1871625263 JNTWHDLSDLIQSH-UHFFFAOYSA-N 480.577 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0.841 0 10 JCAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc([C@H]2CCC(=O)N2)n1CCCN1CCC(O)CC1 1710860811 IAXKIGMHBZFNTD-DOTOQJQBSA-N 456.613 0.335 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2CCOCC2)C1 1711343902 GHXSFNRFODEMDW-ROUUACIJSA-N 484.623 0.390 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(-c3ccc4c(c3)OCCO4)n2CCC(=O)NC(C)(C)C)CCO1 1711362752 FKHOFMLLYKQJCA-GOSISDBHSA-N 472.546 0.972 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@H]3CCOC3)n2Cc2cccc(CS(C)(=O)=O)c2)CCO1 1711363226 APYDLEOLTKZFFD-ZWKOTPCHSA-N 463.560 0.326 0 10 JCAE COc1ccccc1-c1nnc(N2CCO[C@](C)(c3cnn(C)c3)C2)n1CCNS(C)(=O)=O 1711960930 FQGYIDWOSANDKQ-NRFANRHFSA-N 475.575 0.988 0 10 JCAE COCCn1cc(Cn2c(-c3ccccn3)nnc2N2CCN(CC(=O)N(C)C)CC2)cn1 1712466103 HOWAEXQBUYOPKD-UHFFFAOYSA-N 453.551 0.442 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CCOC3)n2CCc2ccc(S(N)(=O)=O)cc2)C[C@H]1C 1712487053 GVPAWSFSKYJWBM-MJGOQNOKSA-N 478.619 0.829 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc(Cc3cccnc3)n2CCOCCS(C)(=O)=O)CC1 1722751348 XBRNIQRDPCCNQQ-UHFFFAOYSA-N 464.592 0.772 0 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COc1ccccc1OCc1nnc(N2CC[C@H](C(N)=O)C2)n1C[C@H]1CCCN1S(C)(=O)=O 1730315361 FURFGSLAMSKWKI-JKSUJKDBSA-N 478.575 0.601 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2cc(OC)c(OC)c(OC)c2)CC1 1730413665 DAKQKOYPZZGONA-INIZCTEOSA-N 488.545 0.598 0 10 JCAE CO[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C(C)C)N2CCCC2)C1 1730982765 BWGLHEOLWOPCKS-GBESFXJTSA-N 470.640 0.957 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(C(N)=O)(c3ccccc3)CC2)n1C[C@@H]1COCCO1 1741652800 CJLQJCANVUQRJH-GOSISDBHSA-N 456.547 0.855 0 10 JCAE CC(C)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCOC[C@@H]2C)CC1 1741706539 FTNKUZKVSSTYER-IRXDYDNUSA-N 457.645 0.576 0 10 JCAE C[C@@H](CN1CCOCC1)Cn1c(CNC(=O)c2cccs2)nnc1N1CC[C@H](C(N)=O)C1 1741876883 GNJZHINGFAKLAG-HOTGVXAUSA-N 461.592 0.550 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc([C@H]2CCOC2)n1C[C@@H]1C[C@H](F)CN1Cc1nccn1C 1741889896 BEXIYQSUXVYOEO-OWSLCNJRSA-N 483.614 0.997 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC3(CCOCC3)C2)n1C[C@H]1CCCN1CCCO 1741925893 FDRBGZQZZKGEHD-QZTJIDSGSA-N 470.640 0.742 0 10 JCAE CC1(C)CCCN(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@](C)(C(N)=O)C2)C1 1741998063 AXOYCIRTUGSWBE-JTSKRJEESA-N 497.666 0.435 0 10 JCAE CC[C@H](Cn1c([C@H]2CCCCO2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1)OC 1744144981 ALJDQGJJEKUAAH-RTBURBONSA-N 450.584 0.926 0 10 JCAE CCC[C@@](C)(O)Cn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1745183149 CAMBHBMFVBYSCZ-JOCHJYFZSA-N 463.583 0.526 0 10 JCAE CCCCN(C)CCn1c(C(=O)N2CCCC2)nnc1N1CCCN(S(C)(=O)=O)CC1 1745422775 BFXWAFMZYGWVCK-UHFFFAOYSA-N 455.629 0.718 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@]3(OCC)CCOC3)n2C[C@@H](C)N2CCOCC2)CC1 1746520995 BJPDGMZYCBVWEY-GCJKJVERSA-N 465.599 0.502 0 10 JCAE CCOc1ccc(-c2nnc(N3CCN4C(=O)OC[C@@H]4C3)n2CCS(=O)(=O)NC)cc1OC 1746803880 FVHPQLSTSPDJPD-HNNXBMFYSA-N 480.547 0.542 0 10 JCAE CCO[C@@H]1CCCN(c2nnc([C@]3(OCC)CCOC3)n2CC2(O)CCS(=O)(=O)CC2)C1 1746962561 BRFRFBSFJYQQCX-UTKZUKDTSA-N 472.608 0.875 0 10 JCAE COC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccs2)CC1 1748348258 BJUZWSNUXDFBMU-OAHLLOKOSA-N 470.577 0.609 0 10 JCAE CO[C@@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(CC(F)(F)F)CC1 1748386664 AVMYHKBWMFHVQZ-GJZGRUSLSA-N 484.545 0.720 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4cccn4C)n3CCC(=O)N(C)C)C[C@H]2C)CC1 1749881341 DGLHDDLWFKJKAZ-XLIONFOSSA-N 456.595 0.751 0 10 JCAE CC(C)CN1CCN(c2nnc(-c3cnccn3)n2CCS(=O)(=O)N(C)C)[C@H](C)C1=O 1750838181 COKMCFTWNRODMI-OAHLLOKOSA-N 450.569 0.320 0 10 JCAE CC(F)(F)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1751178973 FFQDMILOSVGBSQ-UHFFFAOYSA-N 469.537 0.540 0 10 JCAE CC(C)C(C)(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1760860314 CRXKGAJUQIGEPL-JKSUJKDBSA-N 477.653 0.917 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C[C@@H]3CCOC3)CC2)n1C[C@H](C)CN1CCOCC1 1761432716 DKBYLQQAXIFMRM-AABGKKOBSA-N 499.682 0.015 0 10 JCAE Cc1nccnc1N1CCN(c2nnc(CN3CCCC3=O)n2CC(=O)NCC(F)(F)F)CC1 1762377092 AEASAZRECNGEES-UHFFFAOYSA-N 481.483 0.504 0 10 JCAE CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2CCN(C(C)=O)CC2)C[C@H]1C 1765508999 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CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CC3CCOCC3)C[C@H]2C)CC1 1286886546 FLRVIBOSLUFNSI-YLJYHZDGSA-N 461.611 0.832 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(S(C)(=O)=O)CCC2)C1 1286926131 IFAMFJXQZFOKIV-SJORKVTESA-N 487.648 0.500 0 10 JCAE C[C@@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1)N(C)C 1288598825 AMEDWQCTXRFSFX-ZWKOTPCHSA-N 483.639 0.095 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)N(C)C1CCCCC1 1288734106 BCDHLMDOMLWUKB-CVEARBPZSA-N 489.664 0.841 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(S(C)(=O)=O)CC2)C[C@H](C(F)(F)F)O1 1291205372 IFKGLXJIAUSZMV-IJLUTSLNSA-N 489.542 0.622 0 10 JCAE C[C@H]1COCCN1CCn1c(CNC(=O)c2cccs2)nnc1N1CCS(=O)(=O)CC1 1291309289 CSBBWJGLUBXZDM-HNNXBMFYSA-N 468.605 0.225 0 10 JCAE C[S@](=O)CCN1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)cc2)CC1 1293789424 DNESSHPFERIOIG-DEOSSOPVSA-N 452.396 0.250 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc(Cn3nc(C)cc3C)n2C[C@@]2(O)CCO[C@H]2C)CC1 1295020367 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CC(C)OC[C@H]1CN(c2nnc(CN3CCCC3=O)n2CC(=O)NCC(F)(F)F)CCO1 1303538429 GBZGRMCJCZSTKG-CQSZACIVSA-N 462.473 0.709 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)OC[C@H]3C2)n1CCc1ccc(F)cc1 1303865619 BJWBUVOGXUVZOQ-XJKSGUPXSA-N 452.512 0.911 0 10 JCAE Cc1nc(C)c(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C)C(=O)[C@H]2C)s1 1304638361 DDIVYTUGZYLOLL-CHWSQXEVSA-N 455.610 0.871 0 10 JCAE O=C(CN[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)Nc1nc(-c2ccc(F)cc2)cs1 1307567400 DVTIYHQKYIYHPH-IRXDYDNUSA-N 454.549 0.975 0 10 JCAE C[C@H](NC(=O)N1CCC[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2=O)C1)[C@@H]1CN(C)CCO1 1312250051 GVEDJOXSTLBXPV-KSZLIROESA-N 453.584 0.959 0 10 JCAE CC(=O)NC[C@H]1CN(C(=O)NC[C@H](Cc2cccc(F)c2)C(=O)N2CCOCC2)CCO1 1312642504 DBEZVLMTGWZMDP-ICSRJNTNSA-N 450.511 0.390 0 10 JCAE CCCNC(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCO[C@@H](C)C1 1313480063 DVGXMOKSQVVHLP-HOTGVXAUSA-N 458.585 0.143 0 10 JCAE CCNC(=O)C1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@H](OCC)C2)CCC1 1313978312 HHLZQNORJSVAQM-QZTJIDSGSA-N 498.650 0.923 0 10 JCAE CCOCc1nnc(N2CCN(CC(=O)NCc3ccccc3)CC2)n1C[C@]1(O)CCO[C@@H]1C 1314395915 AIQUEQTVCPYCIY-NTKDMRAZSA-N 472.590 0.793 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(C)o3)n2Cc2cccc(OCC(N)=O)c2)CCO1 1315006708 GLUADKPKOBZIGU-SFHVURJKSA-N 454.487 0.710 0 10 JCAE COC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCN2CCCCC2)CC1 1315117185 DZPFLRPGHZSREY-MRXNPFEDSA-N 457.601 0.653 0 10 JCAE COCc1nc(Cn2c(C(=O)N3CCCC3)nnc2N2CCO[C@H](CNC(C)=O)C2)cs1 1315869864 CIYPTDZOYPZALO-MRXNPFEDSA-N 463.564 0.507 0 10 JCAE COCC[C@](C)(O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(C)C)C(=O)[C@@H]1C 1315963121 DBYYDRCXJRZWQY-JTSKRJEESA-N 450.584 0.995 0 10 JCAE NC(=O)[C@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H](N2CCOCC2)C(F)(F)F)C1 1316552711 FUNHNFKTXDCANP-KKUMJFAQSA-N 494.540 0.145 0 10 JCAE CC(C)C(=O)NC1CCN(c2nnc(C(=O)Nc3ccccn3)n2Cc2nncn2C)CC1 1359623731 DFDCYBFKAWCLRL-UHFFFAOYSA-N 452.523 0.843 0 10 JCAE C[C@@H](Oc1ccc(F)cc1)c1nnc(N(C)[C@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O 1360736499 BUOJQUWKRSAWLN-HIFRSBDPSA-N 475.568 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FMQNFFRLKLUFRM-NSHDSACASA-N 476.309 0.377 0 10 JCAE COC(=O)[C@@H](CS(=O)(=O)N=[S@](C)(=O)C1CCNCC1)NC(=O)OCc1ccccc1 2286032208 AGBHZRVABSVNHH-HYDGNGQDSA-N 461.562 0.634 0 10 JCAE Cn1ncc(NC(=O)[C@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)c1I 2312676947 DURFHOGCFJFDRY-AXFHLTTASA-N 466.276 0.694 0 10 JCAE CC(C)(C)OC(=O)N1CC(N(C(=O)[C@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)C2COC2)C1 2332901281 AOCSWJYSOFBEJQ-BBWFWOEESA-N 471.551 0.564 0 10 JCAE CO[C@@H]1C[C@@H](C(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C1 2333601606 UUDDIBWEWCYUAT-OVYGPGRDSA-N 473.567 0.716 0 10 JCAE CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2[C@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)(C(=O)O)CC1 2380188759 CTVIAOKSQDTHAO-SOUVJXGZSA-N 487.550 0.688 0 10 JCAE O=C(NC[C@@H]1O[C@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)Nc1cccc(F)c1 206528643 OKPVSLIGUNHREN-JZZBYWGLSA-N 473.505 0.570 0 10 JCAE CN(C)c1cncc(O[C@@H]2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)n1 220166814 DEPQEOKWOWWJHR-QGZVFWFLSA-N 461.544 0.857 0 10 JCAE CS(=O)(=O)N1[C@H]2CC[C@H]1CC(NC(=O)CCNS(=O)(=O)c1c(F)cccc1F)C2 238946712 WMOQCCQWMWALQV-STQMWFEESA-N 451.517 0.704 0 10 JCAE COCCN(C(=S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)[C@H]1CCS(=O)(=O)C1 243563353 ONHQFCIMBMGKOP-KRWDZBQOSA-N 475.658 0.722 0 10 JCAE C[C@H]1CN(c2ccccc2NC(=O)C(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)C[C@H](C)O1 503287328 CFAQTLXLFXOVGN-HOTGVXAUSA-N 457.531 0.188 0 10 JCAE Cc1cc(C)c2c(c1)[C@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]31)C(=O)N2 504679221 ILPWWHYUYRVBOG-NQAQNOALSA-N 476.489 0.828 0 10 JCAE biogenic CN1CCN(S(=O)(=O)c2cccc(NC(=O)NCCCN3CCCS3(=O)=O)c2)CC1 586780821 OPDPXGPCVVYQRD-UHFFFAOYSA-N 459.594 0.170 0 10 JCAE CN1CCN(S(=O)(=O)N2CCN(C(=O)NCc3ccc(OCc4ccccn4)cc3)CC2)CC1 616141045 ALUUAKVKAVSFHW-UHFFFAOYSA-N 488.614 0.980 0 10 JCAE Cc1ccc(NC(=O)c2cnc3c(c2C)c(=O)n(C)c(=O)n3C)cc1S(=O)(=O)NC1CC1 1126271009 HKRTWDYLUKTMSZ-UHFFFAOYSA-N 457.512 0.942 0 10 JCAE CN(CCNC(=O)c1ccc(CCNS(C)(=O)=O)cc1)S(=O)(=O)c1ccc(F)cc1 1128486882 CUMVBNRTWFNYJD-UHFFFAOYSA-N 457.549 0.968 0 10 JCAE CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N[C@H]2CCN(S(C)(=O)=O)C2)c1 1130663345 DILOEWVUBZROMX-HNNXBMFYSA-N 458.606 0.691 0 10 JCAE CC(C)(C)OC(=O)N1CCN(CCNC(=O)Cc2ccc(S(=O)(=O)CCO)cc2)CC1 1136202821 FBRQEXGOJSFKIQ-UHFFFAOYSA-N 455.577 0.664 0 10 JCAE Cn1cc(C(=O)NC[C@H](Cc2cccc(F)c2)C(=O)N2CCOCC2)c(=O)c2cnn(C)c21 1156846776 CAGJYWQMCIOLDV-INIZCTEOSA-N 455.490 0.859 0 10 JCAE CN(C)C(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2cc(C(N)=O)c(F)cc2Br)O1 1188688680 HSDSUJHIHCSFBY-PRHODGIISA-N 452.302 0.601 0 10 JCAE C[C@@H]([C@@H](C)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)CC1CC1)S(C)(=O)=O 1286974613 HWZNBNWZRPEHDX-YCPHGPKFSA-N 496.677 0.263 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](CN3CCOCC3)C2)n1C[C@H](C)N1CCOCC1 1288855683 HUEBUVAAJXUJBQ-SLFFLAALSA-N 499.682 0.158 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCN(C(=O)NC(C)(C)C)CC3)n2C[C@]2(O)CCN(C)C2)n1 1290639395 BSASJQJSOBCHJC-QHCPKHFHSA-N 473.626 0.836 0 10 JCAE CCC[C@@H]1CN(C(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CCN1CCOC 1295222721 BMSKOHIUPZVZRA-GOSISDBHSA-N 454.593 0.626 0 10 JCAE CCN(CCc1ccccc1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1 1295775962 DBYKWJLKDJFJCB-NZQKXSOJSA-N 492.646 0.747 0 10 JCAE CCO[C@@]1(c2nnc(N3CC[C@@H]4NC(=O)OC[C@H]4C3)n2C[C@](C)(O)CCOC)CCOC1 1296678296 HMXMIVQTNHLKEP-XTCWOQMQSA-N 453.540 0.652 0 10 JCAE CN(CCn1c(C(=O)Nc2ccccn2)nnc1N(C)CC(=O)N1CCOCC1)CC(F)(F)F 1298697202 BXCNIBRWYKZRGF-UHFFFAOYSA-N 484.483 0.715 0 10 JCAE Cn1cc(-c2nnc(N3CCC(CNC(=O)C(F)(F)F)CC3)n2CCn2cncn2)cn1 1298809254 CXDJUVFWPRLZMP-UHFFFAOYSA-N 452.445 0.865 0 10 JCAE CN1C[C@H]2CN(c3nnc([C@@H]4CCC(=O)N4)n3CC(F)(F)CNC(=O)OC(C)(C)C)CCN2C1=O 1298875103 ADTYYOROMMKRPI-KBPBESRZSA-N 498.535 0.945 0 10 JCAE COc1cccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCc3nn(C)c(=O)cc3C2)c1 1300423499 AHBPIWXFBUVJAS-AWEZNQCLSA-N 473.559 0.602 0 10 JCAE COCCC(C)(C)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1301415504 FOEOTPIOYJJHAI-UHFFFAOYSA-N 479.626 0.460 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2CCC(=O)N(C)C)CC1 1301738634 QNAGMKDRPCCSFM-KRWDZBQOSA-N 479.582 0.733 0 10 JCAE CC(C)CC1(Cn2c(C(=O)NC(C)C)nnc2N2CCN(C(=O)Cn3cnnn3)CC2)CC1 1302823950 GCGUMCJDFQGHTD-UHFFFAOYSA-N 458.571 0.578 0 10 JCAE C[C@@H](CC(N)=O)N(C)c1nnc(-c2cnn(-c3ccccc3)c2)n1CC(=O)N1CCOCC1 1303647725 CUJFSHUSTDZLSU-INIZCTEOSA-N 452.519 0.690 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(N3CCCC3=O)CC2)n1CC1([S@](C)=O)CCC1 1303835941 GSZVYYVKIXADIU-IWAYBZMOSA-N 486.664 0.781 0 10 JCAE CC1(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(NS(C)(=O)=O)CC2)CC1 1303982091 GMDXKRKOSOEZCS-INIZCTEOSA-N 490.652 0.319 0 10 JCAE CC1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC(OCC(N)=O)CC2)CCOCC1 1303990802 HBWSEKJZDZJIGA-OAHLLOKOSA-N 455.581 0.468 0 10 JCAE C[C@H]1CCCN1CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1305057641 ARRBNBQCUHQZAR-IRXDYDNUSA-N 488.680 0.525 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CCOC3)n2C[C@@]2(O)CCS(=O)(=O)C2)C[C@H](C(F)(F)F)O1 1305177992 HLPGLNZLEHQYHB-JXFSHQFZSA-N 454.471 0.488 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2([S@](C)=O)CC2)C[C@H](C)O1 1306433318 HXRKFPLFPABBQU-BWKZYLNWSA-N 475.637 0.526 0 10 JCAE CCOC1CC(CNC(=O)NCC2(N3CCOCC3)CC(OCC)C2)(N2CCOCC2)C1 1312617251 CDSWEUNPMDIOCM-UHFFFAOYSA-N 454.612 0.825 0 10 JCAE CCn1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C(=O)c3ccco3)CC2)cn1 1313839911 AHXXIEURVITSJX-OAHLLOKOSA-N 476.563 0.708 0 10 JCAE CCS(=O)(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1314537603 BXJCLRGEOGHDMD-UHFFFAOYSA-N 494.622 0.149 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CC[C@H](COC)C1 1314550002 BOLXKPKDDYMSQG-HNNXBMFYSA-N 471.605 0.761 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2cccc(C)n2)nnc1N1C[C@H](C)O[C@]2(CCOC2)C1 1314555423 GKQTXPZNDZNAFV-OXJNMPFZSA-N 450.565 0.972 0 10 JCAE COCCN1C[C@@H](Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)Cc2cccc(C(N)=O)c2)CC1=O 1316113987 ANCKVZJXDILYQM-WMZOPIPTSA-N 469.546 0.459 0 10 JCAE CS(=O)(=O)NC[C@@H]1CCCN(c2nnc(-c3ccc[nH]3)n2C[C@H]2CCS(=O)(=O)C2)C1 1316354211 ARBOBNFZRBHUDT-LSDHHAIUSA-N 456.594 0.474 0 10 JCAE O=C(Cn1c(C(=O)N2CCCC2)nnc1N1CCC[C@H](OCC(F)(F)F)C1)N1CCOCC1 1316556422 HTMFJOBJWOJTTJ-HNNXBMFYSA-N 474.484 0.921 0 10 JCAE COCCN1C(=O)c2ccc(C(=O)N(C)[C@H]3CCCC[C@H]3S(C)(=O)=O)cc2S1(=O)=O 1354307418 CWKKARSSPGQNBZ-JKSUJKDBSA-N 458.558 0.905 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCO[C@H]2CCOC2)CC1 1359352864 KVNYGRVBRHHAIU-HKUYNNGSSA-N 469.608 0.823 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(CC(C)C)n3CC(=O)N3CCOCC3)C[C@H]2C)CC1 1359380628 PNHUHZUZDRGMOZ-TZIWHRDSSA-N 475.638 0.714 0 10 JCAE CC(=O)Nc1ccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCS(=O)CC2)cn1 1359406455 FCDZKZREWLYNCV-OAHLLOKOSA-N 452.562 0.151 0 10 JCAE CC(=O)Nc1cccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCN(CC(=O)NC(C)C)CC2)c1 1359409551 AAEPTFKGDMHLQP-FQEVSTJZSA-N 482.589 0.883 0 10 JCAE CC(C)CN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCn2cncn2)[C@@H](C)C1=O 1360013993 DDMYKELNPZUEBV-INIZCTEOSA-N 452.523 0.910 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN([C@@H](C)C(=O)NC3CC3)CC2)n1C[C@H]1CCCS(=O)(=O)C1 1360234574 GLVQDSMHGFTTKY-DLBZAZTESA-N 495.650 0.030 0 10 JCAE CC(C)NC(=O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1360287217 FPDJVWQECUGHEY-KRWDZBQOSA-N 483.616 0.887 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN([C@H](C)C(=O)N2CCCC2)CC1 1360315313 HFUIPLLICLBGBB-MOPGFXCFSA-N 497.666 0.243 0 10 JCAE C[C@H](CN1CCOCC1)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCNC(=O)C1 1360602344 AMNVXPGMWPPXIU-MRXNPFEDSA-N 462.576 0.253 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](c3ccccc3F)C2)n1CC(=O)NCC(F)F 1360712365 ARSBKCHUJABFHF-IUODEOHRSA-N 490.508 0.987 0 10 JCAE NC(=O)[C@H]1c2ccccc2CCN1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1459733116 DCCLWHRDOWBQQO-OAQYLSRUSA-N 458.540 0.731 0 10 JCAE COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)NCCN3CC[C@H](O)C3)cc2)C1 1465076054 GFQYMNOPTJGQNY-WBVHZDCISA-N 454.549 0.448 0 10 JCAE CCOC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)cc1 1465668102 BXDQCONWTVAUBZ-SJORKVTESA-N 455.920 0.665 0 10 JCAE 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CC(C)(C)OC(=O)N1CC(COCc2ccccc2)(C(=O)N2CC[C@](O)(CO)[C@H](O)C2)C1 2256683452 KKPFKKCMOWCRAG-JPYJTQIMSA-N 450.532 0.757 0 10 JCAE Cn1nnc(CNC(=O)OC(C)(C)C)c1C(=O)NCCC1(O)CN(C(=O)OC(C)(C)C)C1 2260115200 FBEUMYREILITGR-UHFFFAOYSA-N 454.528 0.942 0 10 JCAE CN(C)CCN(CC(=O)NC[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 2312323861 RWWQKRGMBFNMCR-YQQAZPJKSA-N 460.572 0.242 0 10 JCAE NS(=O)(=O)c1ccc(CN(C(=O)C=CC(=O)O)[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 2313528148 KYYPHSRSTLFIDN-QGZVFWFLSA-N 457.464 0.636 0 10 JCAE COC[C@]1(C(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C=CCN1C(=O)OC(C)(C)C 2336389674 NMJHNWICKRDHIW-IGMOGCDKSA-N 471.551 0.636 0 10 JCAE CC(C)(C)OC(=O)N1CCC(C(=O)O)(N2C[C@@H](C(N)=O)C[C@@H](NC(=O)C(F)(F)F)C2)CC1 2345639276 RCAWIPMWVUIQLI-NWDGAFQWSA-N 466.457 0.695 0 10 JCAE CO[C@H](CNC(=O)OC(C)(C)C)[C@H](CN)N1CCC(=O)NCCN(C(=O)OC(C)(C)C)CC1 2352308331 RFLIIGWCRNBETL-DLBZAZTESA-N 473.615 0.912 0 10 JCAE CC(C)(C)OC(=O)NC[C@]12C[C@H](C1)[C@H](C(=O)NC[C@@H]1[C@H](O)[C@H](O)CN1C(=O)OC(C)(C)C)CO2 2368941675 XUMLVWUURASQEE-XFMJZGFXSA-N 485.578 0.764 0 10 JCAE COC[C@](CCCNC(=O)OC(C)(C)C)(NC[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)C(=O)O 2377435195 RUDNHPJEWLCPOY-LMGVVVSRSA-N 491.582 0.692 0 10 JCAE O=C(CN1C(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ncccn2)CC1 35428742 CZFSWFVGDIFWAG-UHFFFAOYSA-N 484.582 0.889 0 10 JCAE COc1ccc2c(c1)N1CCN(CC(=O)N3CCOCC3)C[C@@H]1[C@H](C(=O)NCc1cccnc1)C2 35871788 FXZVOHUWLGIALN-ISKFKSNPSA-N 479.581 0.928 0 10 JCAE CC(C)(C)OC(=O)NCC1CCN(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 748764561 DKXWAQHAUJBCMN-HNNXBMFYSA-N 456.565 0.915 0 10 JCAE O=C(COCCNC(=O)OCC1c2ccccc2-c2ccccc21)N[C@H]1C(=O)NC[C@H]1C(=O)O 757541679 JEMNWTWRUGVEPA-WIYYLYMNSA-N 467.478 0.857 0 10 JCAE O=C(N[C@@H]1COC[C@@H]1C(=O)N[C@H]1C(=O)NC[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 757549208 YCOXAYSFUXOKOL-GFOJFJKKSA-N 479.489 0.856 0 10 JCAE C[C@@H](NC(=O)c1ccccc1S(=O)(=O)CCS(C)(=O)=O)C(=O)NCc1ccccc1 1125453479 FUKKAQYMNIEJCU-OAHLLOKOSA-N 452.554 0.940 0 10 JCAE COc1ccc(C(=O)N2CC[C@H](OCCN3CCOCC3)C2)cc1S(=O)(=O)NC1CC1 1137351545 FDLAPTBHTPAVNF-SFHVURJKSA-N 453.561 0.699 0 10 JCAE O=S(=O)(C[C@@H]1CCC(F)(F)C1)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1 1185422200 GPYRISDHBHYLMG-OAHLLOKOSA-N 452.549 0.888 0 10 JCAE Cn1cc(S(=O)(=O)N[C@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)c(=O)n(C)c1=O 1209661898 AIOLIEVMWZSQGD-ZDUSSCGKSA-N 458.443 0.159 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@H](C)NS(C)(=O)=O)n2CCCN2CCCCCC2=O)C1 1286844354 BEWDRZHZAPHEFO-HKUYNNGSSA-N 497.666 0.986 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H]4CCCO4)n3CCCC(=O)N(C)C)C[C@@H]2C)CC1 1286887402 QTUWKEKFOQMHIR-DFQSSKMNSA-N 461.611 0.987 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C4CCCC4)n3CCS(=O)(=O)N(C)C)C[C@H]2C)CC1 1286888473 ZEYVOFXNIADLQM-YLJYHZDGSA-N 481.667 0.816 0 10 JCAE CC(C)[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(N)=O)C1)c1cccnc1 1287158378 DBCWAVAVFVKXOR-GBESFXJTSA-N 491.618 0.757 0 10 JCAE C[C@@H]1COCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)Cc1ccccc1 1291303964 DJKAZMGEGJOYDE-IEBWSBKVSA-N 492.602 0.495 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc([C@H]3CCCCO3)n2C[C@@]2(O)CCN(C)C2)CC1 1295482996 ANPVTBPJTBMVEZ-AUSIDOKSSA-N 463.627 0.577 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)C2CC2)CC1 1296190724 DZUWDIJIVOJSDN-PKOBYXMFSA-N 469.656 0.483 0 10 JCAE CCOC1CC(O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC(CC(=O)NC)CC2)C1 1296959007 DUIQEBWAOBQPQY-ZGGTZUKQSA-N 469.608 0.463 0 10 JCAE CN(C[C@@H]1CCCN(c2nnc(-c3cnn(C)c3)n2CCN2CCOCC2(C)C)C1)S(C)(=O)=O 1298547751 HGLQJYUVFMBUNM-SFHVURJKSA-N 494.666 0.897 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@H]2COc3ccccc3O2)n1C[C@@]1(O)CCS(=O)(=O)C1 1299191645 FQTQSIAQQDZTAH-UTKZUKDTSA-N 479.559 0.303 0 10 JCAE CO[C@@H]1COCC[C@@H]1Cn1c([C@H]2CCOC2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1300860697 FRSMOYNSJPJXEW-ZJPYXAASSA-N 457.597 0.599 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cscc2C)CCO1 1301901160 AEWPHALJZFXBGN-QZTJIDSGSA-N 498.631 0.371 0 10 JCAE CS(=O)(=O)[C@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2CCCC2)C1 1302438098 DHFKTELJMXHHIA-IRXDYDNUSA-N 475.637 0.815 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc(-c3ccc4c(c3)OCCO4)n2CCNS(C)(=O)=O)C[C@@H](C)O1 1302901031 COSRICPXAUVVST-CALCHBBNSA-N 494.618 0.811 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(CN2CCOCC2)CC1 1303471034 CJAAKEXJDLWJHF-SFHVURJKSA-N 483.639 0.106 0 10 JCAE Cc1nccn1CCn1c(C(=O)NC(C)C)nnc1N1CCC[C@@H](CN(C)S(C)(=O)=O)C1 1304710219 FPWTZTQPPVYGSC-KRWDZBQOSA-N 466.612 0.729 0 10 JCAE C[C@H]1CCCN1CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1305057639 ARRBNBQCUHQZAR-DLBZAZTESA-N 488.680 0.525 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2cc(C)no2)CC1 1305641355 CHEMGMAWCOJEIR-INIZCTEOSA-N 458.567 0.896 0 10 JCAE CCN(CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1)C(C)C 1313813866 GLTAPJHULUORFQ-DLBZAZTESA-N 476.669 0.381 0 10 JCAE CCN1CCN(C2CCN(c3nnc([C@H]4CCS(=O)(=O)C4)n3CCN(C)CCOC)CC2)C1=O 1313946427 CCXSUKNQYFIFNP-SFHVURJKSA-N 497.666 0.485 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2CCc2nnc3n2CCCCC3)CC1 1313986413 CAGKMGZXBWNORO-UHFFFAOYSA-N 486.625 0.235 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2CCOC2)nnc1N1CCN(c2cccc(O)c2)CC1 1314556183 CAYDVIAZHPRVQG-INIZCTEOSA-N 450.565 0.754 0 10 JCAE CN(c1nnc(-c2cnn(C)c2)n1Cc1cccc(OCC(N)=O)c1)[C@@H]1CCS(=O)(=O)C1 1314684421 AOPHKJVHDKTHCT-MRXNPFEDSA-N 459.532 0.214 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc(C(=O)N2CCCC2)n1CCS(=O)(=O)c1ccccc1 1314885607 IAFJLUQNNDKLPS-UHFFFAOYSA-N 469.589 0.469 0 10 JCAE COc1ccccc1O[C@@H](C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCNC(=O)CC1 1315645352 DCDXTRGEFGZKOS-JKSUJKDBSA-N 463.560 0.983 0 10 JCAE COC[C@H](C)Cn1c([C@@H]2CCOC2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1315783836 CBJJXERKOBOFLS-KZNAEPCWSA-N 457.597 0.695 0 10 JCAE COCCn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCC[C@@H](NC(C)=O)C1 1316105575 CUQMUGMUBYIGCI-QGZVFWFLSA-N 450.565 0.947 0 10 JCAE COCCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](C)c2ncc(C)s2)CC1=O 1316116440 ALUNLVIQKZZTAL-DZGCQCFKSA-N 485.636 0.752 0 10 JCAE CS(=O)(=O)N1CCCN(c2nnc(CN3CCCC3=O)n2CC2(O)CCCCC2)CC1 1316352222 AGTHLRGOUYCVNC-UHFFFAOYSA-N 454.597 0.567 0 10 JCAE C[C@H](CC(N)=O)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccccc1F 1360492425 HLYSBGCMRFMXGV-CJNGLKHVSA-N 454.528 0.499 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncccn3)CC2)n1CC[S@@](=O)C(C)(C)C 1360707611 HLSHREDJGJINQE-PBNKOMEISA-N 484.652 0.552 0 10 JCAE CCN1CCN(C[C@@H](C)CNC(=O)[C@@](C)(NC(C)=O)c2ccc(S(C)(=O)=O)cc2)CC1 1443420754 BULKAQCYKMBQNG-JTSKRJEESA-N 452.621 0.831 0 10 JCAE O=C([C@H](c1ccccc1)N1CCC(O)CC1)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 1446694729 DPXUDSCXHKRIBE-SFTDATJTSA-N 451.589 0.837 0 10 JCAE COC(=O)CCN(Cc1ccc(F)c(F)c1)C(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 1465155940 DMCDCRXNUYTRQY-GJZGRUSLSA-N 458.483 0.892 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)NCC(=O)N[C@H](C)CN2CCN(c3ccccn3)CC2)c1 1465304115 CICDFFXZWXUWSW-QGZVFWFLSA-N 459.572 0.889 0 10 JCAE C[C@H]1CCCN1CCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 1471492739 BXEXBAMXEROCRX-HNNXBMFYSA-N 451.549 0.518 0 10 JCAE CCN(C)C(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2nccc(C(C)C)n2)CC1 1501420999 HLLPWPQMWKBPNK-KRWDZBQOSA-N 490.634 0.899 0 10 JCAE CCN(c1nnc([C@@H]2CCCCO2)n1C[C@H]1CCN(S(C)(=O)=O)C1)[C@H]1CCS(=O)(=O)C1 1501606541 HBLMJXSKFGBNPD-ULQDDVLXSA-N 475.637 0.815 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)Cc1scnc1C 1503283677 BCMMKBDMOHTSCE-ZDUSSCGKSA-N 462.623 0.521 0 10 JCAE CN(c1nnc(-c2cnn(C)c2)n1CCNC(=O)c1ccccc1F)[C@H]1CCS(=O)(=O)C1 1503420171 HWNMWJBQTZSRJL-HNNXBMFYSA-N 461.523 0.871 0 10 JCAE CO[C@H](Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1)C(C)C 1503981074 BCHICLJOUVVVBY-LJQANCHMSA-N 460.583 0.330 0 10 JCAE COCCN(C)CCn1c([C@H]2CCCCO2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1504856587 BTVBPOZMDFQLEB-WOJBJXKFSA-N 463.627 0.841 0 10 JCAE CC(C)N(CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1)C(C)C 1509544939 BZDBKUFIYLZCLA-DLBZAZTESA-N 461.654 0.922 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC([C@H]3CCCO3)CC2)n1CCN1CCCS1(=O)=O 1509632249 ABEGUSCYLVEDGY-QGZVFWFLSA-N 454.597 0.847 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](Oc3ccccn3)C2)n1CC(=O)NCC(F)F 1510191169 GBICEXIFDFTZAF-QWHCGFSZSA-N 473.506 0.322 0 10 JCAE CC[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(C(=O)NC)c2)CCO1 1514156700 CNQONRBGNHXSIF-OALUTQOASA-N 492.602 0.634 0 10 JCAE CCN1CCN([C@H]2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CCc3ccn(C)n3)C2)CC1 1515925367 FNTBBOWKDIZVLB-HKUYNNGSSA-N 479.655 0.081 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H](N2CCOCC2)C(F)(F)F)CC1 1517521739 CWIISZKTHJMOFD-LSDHHAIUSA-N 473.500 0.455 0 10 JCAE CNC(=O)N1CCN(c2nnc(Cc3ccccn3)n2CCc2ccc(S(N)(=O)=O)cc2)CC1 1517607725 AFDNNUAKIXGSOB-UHFFFAOYSA-N 484.586 0.615 0 10 JCAE COCC(=O)NC1CCN(c2nnc(Cc3ccc(F)cc3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1518664747 BNVLVXLPWGOZLP-QFIPXVFZSA-N 495.577 0.289 0 10 JCAE COCC(=O)N1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H](c2ccco2)N(C)C)CC1 1518669487 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CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)[C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2O)[C@H]2COC[C@@H]12 2332488682 COEGIKVLDNICPE-ZEBXBMNNSA-N 471.551 0.470 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1C(=O)N1CC[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 2332885716 SHTTTWGLDDJNTO-PFAUGDHASA-N 461.559 0.829 0 10 JCAE COCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)OC[C@@H]2CCCO2)cc1 14656953 SVULXWVLRZZONV-ZWKOTPCHSA-N 479.555 0.639 0 10 JCAE CSC[C@@H](NC(=O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O 15954980 UTCMQVCJZCUJMO-RHSMWYFYSA-N 471.601 0.833 0 10 JCAE biogenic Cc1nc(C(=O)N2CC[C@@H](NS(=O)(=O)c3cccs3)C[C@@H]2C(=O)NCCC(N)=O)cs1 25178790 QAEAWJPKWIYGMI-TZMCWYRMSA-N 485.613 0.456 0 10 JCAE biogenic Cc1ccc(S(=O)(=O)N(CCCN2CCN(C)CC2)CCC(=O)N2CCNCC2)cc1C 45945056 LRNPKHDWRFKCLU-UHFFFAOYSA-N 465.664 0.754 0 10 JCAE CCOC(=O)/C=c1/s/c(=C\c2ccc3c(c2)OCCO3)c(=O)n1CC(=O)NC[C@H]1CCCO1 241124396 JHYGWJMNVVJCSF-MRXNPFEDSA-N 474.535 0.149 0 10 JCAE O=C(CN1[C@@H]2CS(=O)(=O)C[C@H]2N[C@H]2CS(=O)(=O)C[C@H]21)Nc1cc(Cl)cc(Cl)c1 583928120 WSBRGJOBTAJGJW-LXTVHRRPSA-N 468.384 0.168 0 10 JCAE Cc1nn2cccnc2c1S(=O)(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1184805009 CSUKQFZOMXJCBP-UHFFFAOYSA-N 451.530 0.537 0 10 JCAE COC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)cnc1C 1208391891 BPDVKQPTCJLRRR-UHFFFAOYSA-N 452.533 0.301 0 10 JCAE CCOC(=O)CNC(=O)C1CCN(S(=O)(=O)CCNC(=O)OCc2ccccc2)CC1 1211117537 GYXLLSPRTIPZGH-UHFFFAOYSA-N 455.533 0.634 0 10 JCAE CS(=O)(=O)N1CCN(c2ccc(NC(=O)N3CCC[C@@H](C(=O)NC4CC4)C3)cn2)CC1 1215223300 DAKUAZJXDMYBFC-OAHLLOKOSA-N 450.565 0.686 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN3C(=O)N(C)C[C@@H]3C2)n1CCNC(=O)c1cccs1 1288167416 CIWULVTVFNCVTN-CQSZACIVSA-N 460.564 0.464 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1cccc(C)n1 1293231002 DENRAJDFWASWJY-MSOLQXFVSA-N 477.591 0.272 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2nnc(C(C)(C)C)s2)C1 1296335248 AENPQPSAXDAVPU-QWHCGFSZSA-N 482.636 0.945 0 10 JCAE CCO[C@@]1(c2nnc(N3CC[C@@]4(CCOC4)C3)n2CCS(=O)(=O)NC(C)C)CCOC1 1296611979 BDNZXRNTHRJZDW-UXHICEINSA-N 457.597 0.875 0 10 JCAE CCO[C@]1(c2nnc(N3CCO[C@H](COC)C3)n2C[C@H]2CCCS(=O)(=O)C2)CCOC1 1296669188 AFICKEKDLGXDFS-FUHIMQAGSA-N 458.581 0.607 0 10 JCAE CCS(=O)(=O)CCn1c(COc2ccc(C)cc2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1297716745 HBGXHJFWKDENIM-IBGZPJMESA-N 465.576 0.942 0 10 JCAE CN(C)C(=O)CC1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(S(C)(=O)=O)CCC2)CC1 1297959926 BXWKBXOQMGCQPM-INIZCTEOSA-N 466.608 0.891 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(OC)c2)C1 1299084620 HDKBRDHWUSVOQF-HKUYNNGSSA-N 492.602 0.630 0 10 JCAE COC(=O)[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2cccc(OC)c2)C1 1299389167 FUPJPLQCJFFKJC-DLBZAZTESA-N 491.570 0.618 0 10 JCAE CC(C)(C)OC(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC2(CC1)CNC(=O)C2 1302274770 GAEKVVZVHRZHIL-HNNXBMFYSA-N 482.607 0.811 0 10 JCAE CS[C@H](C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](CN2CCOCC2)C1 1302557445 FYEUPNYLUMSILM-FGTMMUONSA-N 488.680 0.521 0 10 JCAE CCN1CCN([C@H](C)Cn2c(-c3cnccn3)nnc2N2CCN(CCOC)[C@H](C)C2)CC1 1313927170 HERYLDYJPBGRJS-WOJBJXKFSA-N 457.627 0.918 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(CC(C)C)n2C[C@]2(N3CCOCC3)CCSC2)CC1 1313989261 AYHTTWPXAGGRBO-HSZRJFAPSA-N 479.695 0.943 0 10 JCAE CCOC(=O)N[C@@H]1CCCN(c2nnc(C(=O)NC(C)C)n2C[C@H](C)N2CCOCC2)C1 1314028543 FKFADSWKVCTJCS-DLBZAZTESA-N 451.572 0.852 0 10 JCAE CCO[C@]1(c2nnc(N3CC(=O)N(C)C[C@@H]3C)n2Cc2cccc(OCC(N)=O)c2)CCOC1 1314097262 GHSVWSILXJVIJP-QMHKHESXSA-N 472.546 0.510 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@H](C(=O)NC)C3)n2C[C@H]2CCOC[C@H]2OC)CCOC1 1314117331 AKXNBGOKOWHKKB-WYADAEROSA-N 451.568 0.944 0 10 JCAE CN(C)[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(C(N)=O)CC1)c1ccco1 1314649790 DMHUCFBAFJKICO-HZPDHXFCSA-N 450.565 0.778 0 10 JCAE CN(Cc1ccc(C(N)=O)cc1)c1nnc([C@@H]2CCC(=O)N2)n1CCCN1CCC(O)CC1 1314730587 BFSJPGFMLDLOMJ-IBGZPJMESA-N 455.563 0.811 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(COc3ccccc3F)n2CCNC(=O)c2cc[nH]n2)CCO1 1315014156 BJDGOCIMGVGDBD-KRWDZBQOSA-N 472.481 0.101 0 10 JCAE COc1ccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)CC(=O)N2CCOCC2)c(F)c1 1315496194 CMQYLLXMELMNQE-INIZCTEOSA-N 481.550 0.671 0 10 JCAE COc1ccccc1Cc1nnc(N2CCS(=O)(=O)CC2)n1CCS(=O)(=O)N(C)C 1315630471 BBYCGPPPOXDRSJ-UHFFFAOYSA-N 457.578 0.004 0 10 JCAE CS(=O)(=O)NC[C@@H]1CCCN(c2nnc(Cc3cccnc3)n2C[C@@]2(O)CCSC2)C1 1316359893 GIDHCAUDANTQOQ-PXNSSMCTSA-N 466.633 0.898 0 10 JCAE CS(=O)(=O)NCCn1c(-c2ccccn2)nnc1N1CCN(C(=O)Cc2ccccc2)CC1 1316362136 HGSNDESIMZOZCQ-UHFFFAOYSA-N 469.571 0.781 0 10 JCAE C[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CC2(N(C)C)CCC2)CCN1S(C)(=O)=O 1316494310 DUROAKXIURROCP-INIZCTEOSA-N 453.613 0.469 0 10 JCAE COCC(=O)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 1348487283 HDYNVUVAZRTTLF-UHFFFAOYSA-N 454.368 0.448 0 10 JCAE CC(=O)N1CCC(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)[C@H]2CCOC2)CC1 1359365930 PIDJLJZSGNZVJA-ROUUACIJSA-N 470.596 0.095 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc(COc3ccccc3F)n2CCNS(C)(=O)=O)C1 1359424289 AKGAENXVRIQHAF-HNNXBMFYSA-N 454.528 0.650 0 10 JCAE Cc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC(NS(C)(=O)=O)CC2)s1 1361266902 HYSWGJGXAWQFOQ-ZDUSSCGKSA-N 476.650 0.825 0 10 JCAE CNS(=O)(=O)c1cccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)c1 1443513296 DIRIWPVTBZMKTI-GHMZBOCLSA-N 450.439 0.449 0 10 JCAE Cc1cc2c(cc1S(=O)(=O)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1)OCO2 1463550631 DWLOATDGPITKSY-UHFFFAOYSA-N 459.468 0.863 0 10 JCAE CC[C@H]1CN(c2nnc(Cc3cccnc3)n2CC2(O)CCS(=O)(=O)CC2)CCN1CCOC 1499756786 BLIWMGGTOFIAJV-FQEVSTJZSA-N 492.646 0.751 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(C(=O)NCc3ccc(Cl)cc3)n2CCC(C)(C)O)CCO1 1503773054 APBHOPZNLDQWOJ-MRXNPFEDSA-N 464.954 0.974 0 10 JCAE COC(=O)[C@H]1CCCN(c2nnc(C(=O)Nc3ccccn3)n2CCC(=O)N2CCOCC2)C1 1503842227 IFUZITAIGVIRLU-INIZCTEOSA-N 471.518 0.564 0 10 JCAE COc1cc(OC)cc(-c2nnc(N3CC(=O)N(C)C[C@@H]3C)n2CCNC(=O)c2cc[nH]n2)c1 1504119406 GYXMMCRSNICVCF-AWEZNQCLSA-N 468.518 0.782 0 10 JCAE CO[C@@H]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCOc2ccc3c(c2)OCO3)C1 1505098608 GKWXQHZITLCEDP-UKRRQHHQSA-N 453.521 0.921 0 10 JCAE C[C@@]1(C(N)=O)CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@H](N2CCOCC2)C(F)(F)F)C1 1510296575 AFJAAMKZVVVGDG-JLTOFOAXSA-N 496.494 0.890 0 10 JCAE CCCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@H](C(=O)NCC(F)(F)F)C1 1515083991 BUGCVQOCISTXQU-ZDUSSCGKSA-N 459.473 0.545 0 10 JCAE CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 1515422566 HVONZKBXAYGWFI-GDBMZVCRSA-N 489.645 0.734 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccccc1C 1515754318 FUWMWZXXQIHBIN-SFHVURJKSA-N 485.632 0.839 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(COCC)n2C[C@]2(N3CCOCC3)CCSC2)C1 1516022876 BGLIKMDCWLRWPZ-FXAWDEMLSA-N 488.680 0.541 0 10 JCAE CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCCN(C(=O)C2CC2)CC1 1516813521 FBQJKJNQQXHXRL-INIZCTEOSA-N 473.621 0.064 0 10 JCAE CN(C)C(=O)CCCn1c(C2CCCC2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1516959101 FISXJAKNNUPGAG-UHFFFAOYSA-N 473.582 0.271 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CN(CC(C)C)CCO2)C1 1517470420 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C[C@H](CS(C)(=O)=O)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1CC(F)(F)C1 1611636951 BKBVOCRVSJMNCW-TZMCWYRMSA-N 485.579 0.526 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CCOCC3)C[C@H]2C)n1CCN1CCCC1 1611708754 FLGAWKKIYUXLNC-QZTJIDSGSA-N 469.656 0.674 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@]3(CCO[C@@H]3C)C2)n1CCCN1CCCC1 1611715421 GEHNTCAVBOAOOP-QKLQHJQFSA-N 456.613 0.758 0 10 JCAE COCCN1[C@@H]2CCN(C(=O)c3cccc(C)c3)C[C@]2(C(=O)N2CCOCC2)CCS1(=O)=O 1614596756 HNXOIZUPSOMQLZ-NFBKMPQASA-N 479.599 0.737 0 10 JCAE CC1(C)CN=C(N2CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@@H]3O)CC2)S1 1615113460 HSESEJMVYXPMIQ-PXNSSMCTSA-N 454.618 0.282 0 10 JCAE CC(C)C[C@@H]1NC(=O)C[C@H](C(=O)N2CCOCC2)NC(=O)c2ccccc2OCCN(C)C1=O 1615192881 NQXOPQYXWWBHRX-RBUKOAKNSA-N 474.558 0.416 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2cnccc2OC)CC1 1615933634 HQCDRTCZMKQVEW-UHFFFAOYSA-N 456.551 0.224 0 10 JCAE COc1ccccc1CC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)c4ccccc4)[C@H]3C(=O)N2C1 1616127493 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1633828998 HAGYEFKVQILPCL-WFASDCNBSA-N 455.968 0.818 0 10 JCAE CO[C@@H]1C[C@H](C(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@@H]32)N(C(=O)OCc2ccccc2)C1 1642373248 IFDZKISWMYCWPZ-FCGDIQPGSA-N 452.529 0.827 0 10 JCAE C[C@H](CC[S@@](C)=O)NC(=O)c1cc(O)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 1648597118 BATWEOFLJTZGOT-JYCIKRDWSA-N 455.558 0.848 0 10 JCAE Cc1ccc(C[C@H](CO)CNS(=O)(=O)CCS(=O)(=O)N(C)C)cc1Br 1663980475 BSYSLSRBPNVICN-AWEZNQCLSA-N 457.412 0.719 0 10 JCAE CS(=O)(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(N2CCCS2(=O)=O)cc1 1665099324 DQLYUGDZPAPTTO-HZPDHXFCSA-N 451.592 0.365 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC3(CC2)CNC(=O)C3)n1C[C@]1(N(C)C)CCSC1 1692777084 BJNYYBYOQPYHRT-MGPUTAFESA-N 485.680 0.432 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](N3CCCC3=O)C2)n1CCCc1cnn(C)c1 1692781589 HYMRRBFEXRYSMD-DOTOQJQBSA-N 464.596 0.456 0 10 JCAE Cc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)Cc2ccoc2)c(=O)n1C 1693098528 CBPZEBKTENEVBT-SFHVURJKSA-N 476.559 0.896 0 10 JCAE Cc1nccnc1CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(NC(C)C)CC1 1693390265 ABNGTAZUUIKVHR-FQEVSTJZSA-N 492.650 0.919 0 10 JCAE Cn1nc2c(cc1=O)CN(c1nnc([C@H]3CCOC3)n1CCS(=O)(=O)C(C)(C)C)CC2 1696883314 DHWINOUJLZBEQV-AWEZNQCLSA-N 450.565 0.652 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2CCOCC2)C1 1696945672 DWVZYIOMSOBOJQ-DLBZAZTESA-N 470.596 0.000 0 10 JCAE COCC[C@](C)(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](C(=O)NCC2CC2)C1 1697928849 BCKONJGOVQMOSR-SPEDKVCISA-N 483.635 0.710 0 10 JCAE CS(=O)(=O)NCCn1c(-c2ccccn2)nnc1N1CCN(CC(=O)NCc2ccccc2)CC1 1698318566 DALFWRYBTMDLBG-UHFFFAOYSA-N 498.613 0.328 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N2CCCCCC2)C1 1705958540 HDHFGJBBOIIJGW-MJGOQNOKSA-N 497.666 0.986 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C[C@@H](O)c3ccccc3)CC2)n1Cc1cnnn1C 1706621888 GHRAFCVBSQZVAZ-LJQANCHMSA-N 453.551 0.449 0 10 JCAE Cc1cccc(O[C@@H](C)c2nnc(N3CCN(C)C(=O)C3)n2CCNS(C)(=O)=O)c1C 1706979215 BBQJKJMKRJCKBS-INIZCTEOSA-N 450.565 0.863 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc([C@@H]2CCOC2)n1Cc1ccccc1S(=O)(=O)N(C)C 1707953673 GFQFCOLVRVRVSY-NVXWUHKLSA-N 462.576 0.748 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1ccc(F)c(F)c1 1708150267 CSMKPNPPFZGWFV-KDOFPFPSSA-N 498.556 0.799 0 10 JCAE CC[C@@H]1C[C@H](C)CN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(N)=O)CCOCC1 1709228150 BEUHCZBCQVLXNS-BBWFWOEESA-N 484.623 0.518 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@H](C(=O)NCC(F)(F)F)C3)n2C[C@]2(O)CCO[C@H]2C)CCOC1 1710447448 HLTGYFFQRYIWBK-IQGAEYHTSA-N 491.511 0.975 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(NC(=O)COC)CC3)n2CC2(C(N)=O)CCCC2)CCOC1 1710458991 ARNOWMFRWAUACO-QHCPKHFHSA-N 478.594 0.707 0 10 JCAE CNC(=O)c1cccc(CCn2c(C(=O)N3CCCC3)nnc2N(C)[C@H](C)CS(C)(=O)=O)c1 1711328994 DKABKTODNKSRJL-MRXNPFEDSA-N 476.603 0.986 0 10 JCAE CNC(=O)N1CCN(c2nnc(COc3cccc(C)c3)n2CC2(C(N)=O)CCOCC2)CC1 1711413447 CQCHKRKCOWWSIA-UHFFFAOYSA-N 471.562 0.909 0 10 JCAE C[S@](=O)C1(Cn2c(C(=O)N3CCCC3)nnc2N2CCC(S(C)(=O)=O)CC2)CCC1 1712713712 GWUPLURJBKUCRS-LJAQVGFWSA-N 457.622 0.829 0 10 JCAE O=C(NCC(F)(F)F)[C@H]1CCN(c2nnc([C@H]3CCOC3)n2CC2(O)CCS(=O)(=O)CC2)C1 1712908783 CLBLNDYJRNSPGL-KBPBESRZSA-N 495.524 0.227 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCCN2CCC[C@H]2CO)[C@H](C)C1 1722778052 HQYDSLMXMYPTKX-AOIWGVFYSA-N 485.655 0.182 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](C)N2CCOCC2)[C@H](C)C1=O 1723466424 HQSBXPAWADDMJZ-IPMKNSEASA-N 482.651 0.594 0 10 JCAE Cc1ccc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCCN(C(=O)C(C)C)CC2)c(=O)n1C 1724356933 GLCGHBLDZVBIFY-GOSISDBHSA-N 455.563 0.979 0 10 JCAE C[C@@H]1CCCN(CCn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)C1 1726575861 BMDXMXPYEJSLLU-KZNAEPCWSA-N 467.640 0.727 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@@H](CNC(C)=O)C3)n2CC2(O)CCS(=O)(=O)CC2)CCOC1 1728799900 COLYSDPYVIFUSQ-PGRDOPGGSA-N 499.634 0.222 0 10 JCAE CCO[C@@H]1C[C@H](N(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCN(C(C)=O)CC2)C1(C)C 1728925052 BERWWZQMOUASMD-SLFFLAALSA-N 496.678 0.984 0 10 JCAE CCOCc1nnc(N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)n1C[C@@]1(O)CCO[C@@H]1C 1729004106 ALSGLENPYNUJCU-MWTRTKDXSA-N 478.594 0.295 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@@H]2CCC(=O)N2)n1CCC(=O)N1CCCCCC1 1729197361 HPMWHBMRQFAISB-INIZCTEOSA-N 454.597 0.893 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(Cc3ccccn3)n2Cc2cccc(C(N)=O)c2)CC1 1729313912 GQDUOLNYWKTWJV-UHFFFAOYSA-N 462.558 0.621 0 10 JCAE CNS(=O)(=O)CCn1c(N2CCN(CC(=O)Nc3cc(C)on3)CC2)nnc1C(C)(C)C 1729745566 BSPVWZRVSMQOJZ-UHFFFAOYSA-N 468.584 0.182 0 10 JCAE CC(C)CN1C[C@H]2CN(c3nnc([C@H](C)NS(C)(=O)=O)n3CC3(O)CCC3)CCN2C1=O 1741554565 FGEZMQSKVJWXQI-JKSUJKDBSA-N 469.612 0.386 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(C)CCOCC2)CC1=O 1741563418 FIINCTSUMAHTIK-SFHVURJKSA-N 498.650 0.732 0 10 JCAE C[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1)N(C)c1ccccc1 1741852944 ACWJAPLCVQEFKB-AEFFLSMTSA-N 477.591 0.072 0 10 JCAE Cc1ccc(C(=O)NCCn2c(-c3cnn(C)c3)nnc2N2CCS(=O)(=O)CC2)cc1F 1742150125 HHXNGYZOKFXCNL-UHFFFAOYSA-N 461.523 0.791 0 10 JCAE CNC(=O)CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ccnc(N2CCCCC2)c1 1748248955 AATVTXXVQQLTTQ-MRXNPFEDSA-N 478.623 0.894 0 10 JCAE COCC[C@@](C)(O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1749611608 APKPXQLDZJBTSW-QVKFZJNVSA-N 477.591 0.613 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc(Cc3ccccn3)n2CCNC(=O)c2cc[nH]n2)C1 1749801137 BZBTWAAUIGLGGT-KRWDZBQOSA-N 451.535 0.722 0 10 JCAE CC(=O)N1CCN(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)C2[C@@H]3CCC[C@@H]23)CC1 1749883957 DQYDKKMORKRUSO-USXIJHARSA-N 453.613 0.287 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(O)cc2)C[C@@H]1C 1749890120 AGURNIZEOJWDKK-FXAWDEMLSA-N 494.618 0.522 0 10 JCAE COCCN1CCN(c2nnc(Cc3ccccc3OC)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1749890956 HZZHSVPXJXGCPB-JOCHJYFZSA-N 479.603 0.196 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(NC(=O)c3ccsc3)CC2)n1CCS(=O)(=O)N(C)C 1750951028 BNZRPPNASJIYQZ-UHFFFAOYSA-N 497.647 0.768 0 10 JCAE CC(C)NC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(O)(C(F)(F)F)CC1 1750993613 DYEMSKCOOZPLEG-ZDUSSCGKSA-N 498.528 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472.584 0.699 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCS(=O)(=O)CC2)n1Cc1ccc(N2CCCC2)nc1 1288879024 BITOGRYMZFNGKI-HNNXBMFYSA-N 483.620 0.167 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O)n1C[C@@H]1CCO[C@H](C)C1 1291022001 AKBJCKVMRJZOBH-LYYZXLFJSA-N 465.642 0.961 0 10 JCAE CCN(C)C(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CCOCC2)C[C@H]1C 1295054571 BHRVFYCSANAXIW-CVEARBPZSA-N 471.628 0.056 0 10 JCAE CCN1CCN([C@H]2CCN(c3nnc(COc4ccc(C)cc4)n3CCS(=O)(=O)NC)C2)CC1 1296181934 HOEBURSOWZJOST-FQEVSTJZSA-N 491.662 0.931 0 10 JCAE CCO[C@]1(c2nnc(N(C)CCCC(=O)NC)n2C[C@@H]2CCCS(=O)(=O)C2)CCOC1 1296559081 HCMSVVDPSPTAIH-OXJNMPFZSA-N 457.597 0.717 0 10 JCAE CO[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](C(=O)NC2CC2)C1 1299561327 HSHQZFFDFBQTNJ-INMHGKMJSA-N 470.596 0.141 0 10 JCAE COC1(C)CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](N2CCOCC2)C(F)(F)F)C1 1299779579 BZQXYCJYEIMPII-KGLIPLIRSA-N 467.514 0.668 0 10 JCAE COc1cccc(C(=O)NCCn2c(-c3cnn(C)c3)nnc2N(C)[C@@H]2CCS(=O)(=O)C2)c1 1300327771 CWTIZFXLNDBQDB-QGZVFWFLSA-N 473.559 0.741 0 10 JCAE CO[C@@H]1COCC[C@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(N(C)C(C)=O)CC1 1300851940 BAOBOXJGXFSRKL-QILLFSRXSA-N 472.612 0.387 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H]3CCOC3)n2CC(=O)NCCc2ccccc2)CC1 1300910342 HKOQNCVLNAZNFN-IBGZPJMESA-N 470.574 0.872 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccccc2C)CCO1 1301389665 GTNBQPBXKNHEDR-OALUTQOASA-N 465.576 0.819 0 10 JCAE CC(=O)N1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1301713304 MWLYDUFLNSFVNN-RXVVDRJESA-N 484.623 0.269 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)Cc2cccc(C(N)=O)c2)n1CCN1CCOCC1(C)C 1303808785 GDANMZBUUMYPGM-INIZCTEOSA-N 493.634 0.734 0 10 JCAE Cc1nc(C)c(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(C)C(=O)[C@@H]2C)s1 1304638368 DDIVYTUGZYLOLL-STQMWFEESA-N 455.610 0.871 0 10 JCAE Cc1nccn1CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H]1CCSC1 1304710196 FUPQBZPUAVLQLS-CVEARBPZSA-N 455.610 0.758 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc(COc2ccccc2F)n1CC1(O)CCS(=O)(=O)CC1 1305119763 BRVMQNUCVJPXBV-OAHLLOKOSA-N 481.550 0.603 0 10 JCAE CC[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](CN2CCOCC2)C1)N1CCCC1 1305804358 GYSUEKYVMXPAQC-VAMGGRTRSA-N 483.683 0.921 0 10 JCAE CCc1nnc(N2CCO[C@H](CNC(=O)OC(C)(C)C)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1306220763 GJVSCXXUIJHPOY-AUUYWEPGSA-N 459.569 0.120 0 10 JCAE CC[C@@H]1C[C@H](C)CN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N1CCOCC1 1306295638 BFDPDKUELXETSK-BBWFWOEESA-N 470.596 0.095 0 10 JCAE CCCCN(C)C(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@]2(O)CCN(C)C2)CC1 1306663759 CRQSKSXUCIHFEB-FDDCHVKYSA-N 461.611 0.771 0 10 JCAE CN1CCCN(S(=O)(=O)c2cccc(NC(=O)N3CC(OCC(=O)N(C)C)C3)c2)CC1 1310259350 APAVRHVQYNIPFR-UHFFFAOYSA-N 453.565 0.334 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(c4ncc(F)cn4)CC3)n2CCC(=O)N(C)C)CCOC1 1314132749 DAOIIPVLVCUIOY-NRFANRHFSA-N 462.530 0.664 0 10 JCAE CN(C)C1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(S(C)(=O)=O)CC2)CCCCC1 1314658447 CQFWUCLBPIMDOF-QGZVFWFLSA-N 488.680 0.526 0 10 JCAE CN1CC[C@@](O)(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)Cc2ccccc2)C1 1314922176 ARVAUDSGXKZIKL-NQIIRXRSSA-N 464.592 0.314 0 10 JCAE CNC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(NC(=O)c2cc(C)oc2C)CC1 1315048613 GUOMSWKOYSNSRU-MRXNPFEDSA-N 492.602 0.925 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCCCO2)nnc1N1CCN(C(=O)Cc2ccccc2)CC1 1315066399 FKSLNRNMKZDENX-LJQANCHMSA-N 476.603 0.960 0 10 JCAE COC(=O)[C@H]1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CCC(=O)N(C)C)C1 1315087201 BFMJUFAUCALAEG-INIZCTEOSA-N 478.575 0.673 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(OC)cc2)CC1 1315744749 ATRYDCVDOZBWOW-HNNXBMFYSA-N 466.564 0.240 0 10 JCAE COCC1(C)CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1315830274 AHBFDLNFAKBXKR-DLBZAZTESA-N 489.664 0.715 0 10 JCAE COCC[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCOCC2)C1 1316000178 IACTVEZNYKBAIG-MOPGFXCFSA-N 486.639 0.196 0 10 JCAE CS(=O)(=O)NC[C@H]1CCCN(c2nnc(Cc3ccccn3)n2CCN2CCCS2(=O)=O)C1 1316354261 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CCN(C)C(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(OC(C)(C)C)CC1 1515300348 FMHQRJQJKCMNBB-QGZVFWFLSA-N 486.639 0.873 0 10 JCAE CCN(c1nnc(Cc2ccccn2)n1C[C@H]1CC(=O)N(CCOC)C1)[C@H]1CCS(=O)(=O)C1 1515429602 DLRZBLPRLFMCBT-HKUYNNGSSA-N 476.603 0.772 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@H]2COc3ccccc3O2)n1CCS(C)(=O)=O 1516797988 BRSRGVVDKPSJRT-MRXNPFEDSA-N 458.562 0.706 0 10 JCAE CN1CC[C@](O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@@H](NC(=O)C(C)(C)C)C2)C1 1517411394 DROFMAITQPVWNP-DRSNIGMVSA-N 482.651 0.378 0 10 JCAE COc1ccc(-c2nnc(N(C)[C@@H](C)CS(C)(=O)=O)n2CCN2CCN(C(C)=O)CC2)cc1 1518084278 BLXKCIPOVKNYEM-KRWDZBQOSA-N 478.619 0.987 0 10 JCAE CO[C@@H]1CCCN(c2nnc(C(=O)Nc3ccccn3)n2CCS(=O)(=O)N2CCSCC2)C1 1518574563 HOBZUFLFKLDTRE-MRXNPFEDSA-N 495.631 0.919 0 10 JCAE CS(=O)(=O)NC1CCN(c2nnc(-c3cccnc3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1519571604 AMELIDPJODHBSD-QGZVFWFLSA-N 483.620 0.282 0 10 JCAE CCOC(=O)[C@@H](NC(=O)Cn1cc(S(=O)(=O)N(CC)CC)ccc1=O)[C@H]1CCCOC1 1528547292 BHSKHKUPVOMREQ-KXBFYZLASA-N 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AVHMWNIHNSMXFW-QGZVFWFLSA-N 495.581 0.643 0 10 JCAE CN(C)C(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](c2ccc(F)cc2)C1 1552730748 AEKXQFNYKROJJY-NVXWUHKLSA-N 451.524 0.985 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNC(=O)OC(C)(C)C)C1 1554426985 CHIRQHTUNYQUDN-GJZGRUSLSA-N 470.596 0.667 0 10 JCAE CO[C@@H]1COCC[C@@H]1Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1555193749 HSYPZXBRGCIICN-HYVNUMGLSA-N 470.596 0.141 0 10 JCAE COC(=O)c1sc(S(=O)(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c(C)c1Cl 1561084775 CWHURVWXTQABQJ-NSHDSACASA-N 456.995 0.990 0 10 JCAE Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)NC[C@H]2CC(=O)N(C3CC3)C2)cc1C 1566805951 FRVIFAUOSGWLCP-QAPCUYQASA-N 450.561 0.343 0 10 JCAE CCOC(=O)CNC(=O)[C@@H]1COCCN1C(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1 1568132470 DGOXPWLRCPIDKP-BBRMVZONSA-N 455.508 0.793 0 10 JCAE CNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)CC1 1568985515 CFNDFDIWMGFLPD-CQSZACIVSA-N 450.608 0.066 0 10 JCAE Cc1nc2c(c(O)nn2C)c(C)c1CC(=O)NC[C@H](NS(=O)(=O)N(C)C)C1CCCC1 1570240806 APANXUVFABXQDJ-INIZCTEOSA-N 452.581 0.904 0 10 JCAE CC(C)N(C)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC(C)(C)[C@H]1C 1607943082 FOGAFXWINFNHPV-IAGOWNOFSA-N 458.629 0.955 0 10 JCAE Cc1cccc(N2CCN(c3nnc(C(=O)NC(C)C)n3C[C@]3(O)CCS(=O)(=O)C3)CC2)c1C 1612231823 DQURMZOHGGTBOJ-HSZRJFAPSA-N 490.630 0.909 0 10 JCAE Cc1nc2n(n1)CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCO[C@H]1C(C)C)C2 1612514230 CLAWUQXZGSRRRZ-QRTARXTBSA-N 452.585 0.870 0 10 JCAE C[C@@H]1C[C@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(CCS(C)(=O)=O)C2CC2)CCO1 1612687937 CNHNXDOOOSVKML-RBSFLKMASA-N 463.626 0.717 0 10 JCAE CCCNC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](c2cnn(CC)c2)C1 1614963660 HKFZHFSNYDFKCN-SJLPKXTDSA-N 479.607 0.891 0 10 JCAE CN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O 1615075469 ZJEAJQCIWSOFBM-RBUKOAKNSA-N 469.494 0.934 0 10 JCAE NC(=O)c1ccc(N2CCN(CC(=O)Nc3cc(S(N)(=O)=O)ccc3Cl)CC2)cc1 1615595463 BTPLZEJBLSELHG-UHFFFAOYSA-N 451.936 0.847 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H]1CN(CC(C)C)CCO1 1615669312 CHDYWPCQIADYPA-IRXDYDNUSA-N 456.613 0.457 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC(=O)N2CCCCC2)C1 1615974786 BTRDTWZWNKMJAP-HOTGVXAUSA-N 467.596 0.150 0 10 JCAE CCO[C@]1(c2nnc(N3CCO[C@@H](C(=O)NC)C3)n2CCn2cc(Cl)cn2)CCOC1 1616260604 DUXRHWDGABQJRH-DNVCBOLYSA-N 453.931 0.432 0 10 JCAE CCO[C@]1(c2nnc(N3CCO[C@@H](C(=O)NC)C3)n2Cc2ccc(NC(C)=O)nc2)CCOC1 1616261022 GLDJQJCVCHRNBQ-VGOFRKELSA-N 473.534 0.283 0 10 JCAE CN(c1nnc([C@H]2CCC(=O)N2)n1CC1(S(C)(=O)=O)CCCC1)[C@@H]1CCS(=O)(=O)C1 1617747192 BREXJVJPBISKNI-ZIAGYGMSSA-N 459.594 0.210 0 10 JCAE CN(CC1CCCC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC1CC1 1618080803 GTTPXKISGKFZJA-QGZVFWFLSA-N 454.597 0.764 0 10 JCAE CN(C[C@H]1CCCCO1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(C(N)=O)c1 1618096696 GMKFVUWAJQTHHV-MOPGFXCFSA-N 492.602 0.764 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc(C(=O)NC(C)C)n1Cc1cccc(CS(C)(=O)=O)c1 1618527709 BLYPZJFEUZZEQT-OAHLLOKOSA-N 464.592 0.828 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCC(c2ccnn2C)CC1 1618838764 GBVCESQFPIIQAR-UHFFFAOYSA-N 450.569 0.181 0 10 JCAE O=C(NCC(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1)c1ccc(Br)cc1 1631720005 GSTRXASYUULWQQ-UHFFFAOYSA-N 458.378 0.900 0 10 JCAE CC(=O)NCC(=O)N1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C(C)C)ccc2F)CC1 1631734038 HIXYLEBYZNERMH-UHFFFAOYSA-N 456.540 0.665 0 10 JCAE CC(C)(C)OC(=O)N1CCSC[C@H]1CC(=O)N1CCN(S(=O)(=O)c2cc[nH]n2)CC1 1634019205 DTKCQLJMNRRPRQ-CQSZACIVSA-N 459.594 0.985 0 10 JCAE Cc1c(S(N)(=O)=O)sc(C(=O)N[C@@H]2CC(=O)N(CCN3CCOCC3)C2)c1Cl 1634301734 FQAJXLDDUGSRKG-LLVKDONJSA-N 450.970 0.020 0 10 JCAE CCc1ccc(C(=O)N2CCC(C(=O)NCCO)CC2)cc1S(=O)(=O)N1CCOCC1 1634315178 AQZDBWIFBJAQKA-UHFFFAOYSA-N 453.561 0.231 0 10 JCAE CCOC[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CCO1 1647974313 BGERTXWJGHULSD-HXUWFJFHSA-N 451.589 0.746 0 10 JCAE O=C1COc2cc(S(=O)(=O)N[C@H]3CCO[C@]4(CCS(=O)(=O)C4)C3)c(Cl)cc2N1 1654752344 DKNCYIVAIDKAJD-MGPLVRAMSA-N 450.922 0.686 0 10 JCAE COC(=O)C[C@]1(NC(=O)Nc2cccc(S(=O)(=O)N3CCCN(C)CC3)c2)CCOC1 1658991553 GMQJYNBLMVSLDV-HXUWFJFHSA-N 454.549 0.857 0 10 JCAE CCN(C(=O)Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)[C@H]1CCS(=O)(=O)C1 1668245374 IDTXCTWADSDNFU-IBGZPJMESA-N 451.593 0.938 0 10 JCAE COC(=O)[C@H]1CC[C@@H](C(=O)OC)N(S(=O)(=O)c2ccccc2S(=O)(=O)C(F)F)C1 1670412400 CQYUUMDHTQLFOE-QWRGUYRKSA-N 455.457 0.798 0 10 JCAE O=C(CN1CCN(C(=O)N[C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)CC1)NC1CCCCC1 1670978551 HHSSHXUDOYTMKA-WIYYLYMNSA-N 456.609 0.499 0 10 JCAE CC(C)C(=O)NCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(CC(=O)N2CCCC2)CC1 1691509601 GXWVZGDCGLCPCP-QGZVFWFLSA-N 497.666 0.889 0 10 JCAE Cc1c(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(c3cccc(F)c3)C(=O)C2)cnn1C 1692937958 BGXPBNORHQUIRT-CQSZACIVSA-N 490.565 0.971 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(NC(=O)COC)CC3)n2CC2CCN(C(C)=O)CC2)CCOC1 1696063748 CMTGQNSCPAIFRL-XMMPIXPASA-N 492.621 0.920 0 10 JCAE CCOc1ncccc1Cn1c(C(=O)NC(C)C)nnc1N1CCCN(S(C)(=O)=O)CC1 1696170049 FCLJQIQPHHMCJK-UHFFFAOYSA-N 465.580 0.730 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(C(=O)NC(C)C)n2CCOc2ccc3c(c2)OCO3)CCO1 1696960142 CSJZREJDQCZZDL-KRWDZBQOSA-N 460.491 0.175 0 10 JCAE CC(C)(O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCCN(CC(=O)N2CCCC2)CC1 1706201206 DATALZYZRHBWSV-UHFFFAOYSA-N 470.578 0.831 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)C2CCN(S(C)(=O)=O)CC2)n1CCCN1CCOC1=O 1706582129 HQNNUBSKMSBXFS-UHFFFAOYSA-N 471.584 0.119 0 10 JCAE C[C@H](N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2COCCO2)CC1)C(F)(F)F 1706843167 GHGWYGLLFKSPSF-SOUVJXGZSA-N 467.514 0.668 0 10 JCAE CC1(C)CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(C(N)=O)cc2)CCO1 1706954307 HPPNFYWCBZMGGH-QGZVFWFLSA-N 478.575 0.373 0 10 JCAE CC1(C)CN(CCn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)CCO1 1706955451 ASSGYIXHWGYEIZ-IAGOWNOFSA-N 483.639 0.106 0 10 JCAE Cc1cc(Cn2c(C(=O)Nc3ccccn3)nnc2N2CCN(CC(=O)N(C)C)CC2)no1 1707291709 AJQQUQLCLQOTFO-UHFFFAOYSA-N 453.507 0.480 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCN4C(=O)N(CC(C)C)C[C@@H]4C3)n2CCS(C)(=O)=O)n1 1707832425 BOXACYNLFFNUGJ-SFHVURJKSA-N 478.623 0.767 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCOc1cccc(F)c1 1708150490 HEKWAPVVFVQRTQ-QAPCUYQASA-N 496.565 0.496 0 10 JCAE CCc1cnc(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCN(C(C)=O)CC2)s1 1708958927 DMXXYJVCAOMHLP-KRWDZBQOSA-N 497.647 0.541 0 10 JCAE CCN(CC)C(=O)CCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@]2(CCO[C@@H]2C)C1 1709991683 BZNBHEUHEAJIHY-CSODHUTKSA-N 486.639 0.921 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCCC2(C)C)CC1 1710328631 FCGNDPMZENYMRY-IAGOWNOFSA-N 469.656 0.973 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(NS(=O)(=O)CC)CC3)n2C[C@@]2(O)CCSC2)CCOC1 1710459200 FUMQTQJURWSFKW-PMACEKPBSA-N 489.664 0.706 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(OC(C)C)CC3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCOC1 1710460815 CIXPGCTWPFVWNW-LEWJYISDSA-N 472.608 0.874 0 10 JCAE CN(C[C@@H]1CCCN(c2nnc([C@H]3CCOC3)n2CCNC(=O)C2CC2)C1)S(C)(=O)=O 1711149658 DNCBYAIRQKQASK-RDJZCZTQSA-N 454.597 0.416 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC2CCOCC2)C1 1711343901 GHXSFNRFODEMDW-QZTJIDSGSA-N 484.623 0.390 0 10 JCAE COc1ccc(OCc2nnc(N3CCN(S(C)(=O)=O)CC3)n2CC(=O)NCC2CC2)cc1 1711884603 CQZUUCFIBKOESI-UHFFFAOYSA-N 478.575 0.474 0 10 JCAE COCC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2CCNC(=O)c2cccc(OC)c2)CC1 1712101208 DWXJODGMNHNOBC-UHFFFAOYSA-N 487.561 0.150 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(-c3cccnc3)n2C[C@H]2CCS(=O)(=O)C2)CC1 1723651581 CQIWCDGIBRLGDA-QGZVFWFLSA-N 461.592 0.421 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCNC(=O)C2)n1Cc1cccc2c1OCCCO2 1723953272 CYXDPLIPFAIJJQ-CYBMUJFWSA-N 450.521 0.034 0 10 JCAE Cc1nnc([C@@H]2CN(c3nnc(C(=O)N4CCCC4)n3CC(=O)NCC(F)(F)F)CCO2)o1 1726243246 FPCGXSVHSLSADN-LBPRGKRZSA-N 472.428 0.462 0 10 JCAE CC[C@H](c1ccccc1)c1nnc(N(C)CC(=O)N2CCOCC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1727109880 BEYHNHNLYCNKFR-XXBNENTESA-N 491.614 0.665 0 10 JCAE CC[C@]1(C)CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCn2cc(C)cn2)CCO1 1727327939 GEXIKTBGQKCMQF-FXAWDEMLSA-N 467.596 0.821 0 10 JCAE CC[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNS(=O)(=O)CC)CCS1 1727781567 AWQIDVOHSLMSKD-STQMWFEESA-N 454.644 0.159 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(S(C)(=O)=O)cc2)CCO1 1727782459 HYBFRPAMODYLKJ-GOEBONIOSA-N 471.605 0.955 0 10 JCAE CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(=O)N2CCCCC2)CC1 1728062102 BWDBYSSJJJLULH-IBGZPJMESA-N 497.666 0.546 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(CN3CCCC3=O)n2Cc2ccc(N(C)C)nc2)C1 1728686459 DBLSLNGZIBLRLX-KRWDZBQOSA-N 476.607 0.428 0 10 JCAE Cn1cc(-c2nnc(N3CCS(=O)(=O)CC3)n2CCCS(=O)(=O)c2ccccc2)cn1 1729571829 AHFSKQQOBMUPQV-UHFFFAOYSA-N 464.573 0.777 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2cccs2)C1 1741017489 DRCLBHUVHVFMSP-IAGOWNOFSA-N 494.643 0.976 0 10 JCAE CC(C)[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(C(N)=O)c2)CCO1 1741404210 HQFRBVMBGBSDGK-OALUTQOASA-N 492.602 0.619 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3nnc(CC(C)C)n3CCS(C)(=O)=O)CC2)cs1 1742609723 IBZMJPYQEDFKIK-UHFFFAOYSA-N 476.650 0.797 0 10 JCAE C[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(NC(N)=O)cc2)C1 1743163746 ABJFFYCKERNKAJ-YOEHRIQHSA-N 463.564 0.996 0 10 JCAE CCc1ccccc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](CNC(C)=O)C1 1744371834 IBTFYDWZBCBHND-HNAYVOBHSA-N 464.592 0.840 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(SC)CCOCC1 1744762740 GFOZRAPFMIEPQS-HUUCEWRRSA-N 457.622 0.807 0 10 JCAE CCO[C@]1(c2nnc(N3CC(=O)N(C)C[C@@H]3C)n2C[C@@H](N2CCOCC2)C(F)(F)F)CCOC1 1746668467 FPMAPBHUUGFHCJ-RZQQEMMASA-N 490.527 0.860 0 10 JCAE CCOC1CC(O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(CCOC)[C@H](C)C2)C1 1746955159 GCHPKLCXBDZXJZ-WVNPWQTNSA-N 471.624 0.267 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(C)nnc1N1CCC[C@H](CN(C)S(C)(=O)=O)C1 1747424647 BLWRKLLOHPIHHW-MRXNPFEDSA-N 450.631 0.366 0 10 JCAE COC(=O)N1CCN(c2nnc(-c3cccc(OC)c3)n2CCNC(=O)c2cc[nH]n2)CC1 1748343450 BDVCHFSVPVEHOC-UHFFFAOYSA-N 454.491 0.995 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@@H]4CCC(=O)N4)n3C[C@@](C)(O)C(C)C)C[C@@H]2C)CC1 1749885542 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CC(=O)Oc1ccc(C(=O)N[C@@H](C(=O)N2CCN(C(=O)CCN3CCOCC3)CC2)C(C)C)cc1 1869694719 PBODWZAXBROGOT-HSZRJFAPSA-N 488.585 0.759 0 10 JCAE CCc1ccc(OC(=O)COc2cn(CCOCCO)c(CN(CCO)CCO)cc2=O)cc1 1870474840 IQZMEACSQSVLIB-UHFFFAOYSA-N 478.542 0.191 0 10 JCAE CC(C)OC(=O)COc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(C)CC2)cc1=O 1870480389 VAGGZJKPQGFKAH-UHFFFAOYSA-N 492.598 0.622 0 10 JCAE O=C(COc1cn(CCO)c(CN2CCN(c3ncccn3)CC2)cc1=O)N1CCCCCC1 1870498643 NZPLLPUJGBTINY-UHFFFAOYSA-N 470.574 0.734 0 10 JCAE CN(C(=O)COc1cn(CCOCCO)c(CN2CCN(CCO)CC2)cc1=O)C1CCCCC1 1870506680 YMJHBMKSHATRKX-UHFFFAOYSA-N 494.633 0.137 0 10 JCAE CN(C[C@@H]1CCCO1)C(=O)COc1cn(CCCN2CCCC2=O)c(CN2CC(O)C2)cc1=O 1870551149 XFZVYBSEYCFBIJ-FQEVSTJZSA-N 476.574 0.054 0 10 JCAE COC(=O)c1ccc(COc2cn(CCOCCO)c(CN3CCC(O)CC3)cc2=O)o1 1870558937 QACMBNDKUXIZPH-UHFFFAOYSA-N 450.488 0.773 0 10 JCAE Cc1nnc(NC(=O)COc2cn(CCCO)c(CN3CCC(C(N)=O)CC3)cc2=O)s1 1870572668 WNCHETUZJQYDKQ-UHFFFAOYSA-N 464.548 0.105 0 10 JCAE 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CC(C)(C)OC(=O)NC(CO)(CO)C(=O)N[C@H]1CN(C(=O)OC(C)(C)C)CC12CCOCC2 2344101838 UGTBXQJTXRHNIQ-HNNXBMFYSA-N 473.567 0.767 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)CNC1(C(=O)O)C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C1 2350847215 FWGYIYRIMVMSPX-HUUCEWRRSA-N 473.567 0.924 0 10 JCAE NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cc4cccs4)[C@@H]3SC2)cc1 8602531 FMZXNVLFJHCSAF-KXBFYZLASA-O 459.529 0.116 0 10 JCAE COCCn1/c(=N/C(=O)[C@H]2CCCCN2S(C)(=O)=O)sc2cc(S(N)(=O)=O)ccc21 13794527 DQULMZNIVYHTJK-RMYFCYLKSA-N 476.602 0.238 0 10 JCAE O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 20174253 QDFCFXRGSZJDEJ-CQSZACIVSA-N 450.966 0.363 0 10 JCAE Cc1cccc(CN2CCCn3nc(C(=O)NCCC(=O)NCCN4CCOCC4)cc3C2=O)c1 34676341 FAKBQVNBMJCDBF-UHFFFAOYSA-N 482.585 0.806 0 10 JCAE COc1ccccc1CCNC(=O)c1coc(CN2CCN(C[C@@H](O)CN3CCOCC3)CC2)n1 34677607 KBPIDBJOFHZTAI-OAQYLSRUSA-N 487.601 0.466 0 10 JCAE COc1cc(SC)ccc1C(=O)N[C@@H]1C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@H]1O 36355298 HPMQKOJDYCDOML-MTNOOBJLSA-N 465.572 0.584 0 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CCCn1c(C(=O)N2C[C@@H](Oc3ccccn3)C[C@@H]2C(=O)OC)cc2c(=O)n(C)c(=O)n(C)c21 585310592 VDNIXNHWVRNELA-WMLDXEAASA-N 469.498 0.679 0 10 JCAE COCCNC(=O)CS(=O)(=O)C1CN(C(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)C1 585328660 MMSYGGXNILURQE-MRXNPFEDSA-N 451.545 0.045 0 10 JCAE CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCCCN1CCCS1(=O)=O 585736951 VOQUMIPPULLMTB-IBGZPJMESA-N 489.616 0.693 0 10 JCAE CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)C(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 587980633 BGTDYMANACLXSO-UNMCSNQZSA-N 499.612 0.852 0 10 JCAE O=C1CN(S(=O)(=O)c2cccc(C(=O)NC3CCN(C(=O)CC(F)(F)F)CC3)c2)CCN1 588869490 QWXUDLDEHANEIN-UHFFFAOYSA-N 476.477 0.480 0 10 JCAE CNC(=O)COc1ccc(NC(=O)C(=O)N2CCN(c3ccccc3S(=O)(=O)NC)CC2)cc1 591750777 DDUVOLKBZLOLBR-UHFFFAOYSA-N 489.554 0.007 0 10 JCAE O=C(N[C@@H]1CNC[C@@H]1O)c1cc(I)cc(I)c1O 700637235 DTYZVOKJRYEMBJ-BDAKNGLRSA-N 474.036 0.664 0 10 JCAE C[C@H]1CN(c2ccc(NC(=O)C(=O)NCCCN3CCCS3(=O)=O)cc2F)C[C@@H](C)O1 726312728 HQJADRWFPCBBAW-GASCZTMLSA-N 456.540 0.920 0 10 JCAE CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccn(CC(F)F)n1 1148995841 ALGMZYMRAMCXNW-CYBMUJFWSA-N 450.489 0.869 0 10 JCAE CNC(=O)N[C@H]1CCCN([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 1197757888 BGJZHNKQOXPVPZ-RDJZCZTQSA-N 453.565 0.428 0 10 JCAE O=S(=O)(c1ccc(S(=O)(=O)N2CCC(O)(C(F)(F)F)CC2)cc1)N1CCOCC1 1259624651 FPTHRFMQUMJOGJ-UHFFFAOYSA-N 458.480 0.785 0 10 JCAE CC(C)C(=O)N1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCSC2)CC1 1287111739 HBXKFUYRPWMTIX-KXBFYZLASA-N 474.653 0.451 0 10 JCAE CC(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)c2ccco2)CC1 1287724228 CIPXYRUOVQPUJT-KRWDZBQOSA-N 466.564 0.822 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(N(C)S(C)(=O)=O)CC2)n1CCn1cc(Cl)cn1 1288105903 GKPJVWGHUMCINU-UHFFFAOYSA-N 473.003 0.827 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCCOCC2)n1Cc1ccccc1CN1CC[C@@H](O)C1 1288855048 DGNAONWFJLXBDZ-YLJYHZDGSA-N 478.619 0.730 0 10 JCAE Cc1cccc(CCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@](C)(C(N)=O)C2)n1 1290021281 FQVZHBZYARTIQA-DYESRHJHSA-N 477.591 0.259 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)CC[C@@H]3C2)n1CC1C[C@@H](C)O[C@H](C)C1 1291022328 FCZQWKIDBXUSAK-PNBKFKSVSA-N 454.597 0.903 0 10 JCAE COC(=O)[C@@H](CNC(=O)CCC(=O)N1CCN(c2ncccn2)CC1)Cc1ccc(O)cc1 1292984803 GZGRDLYZISKYLT-GOSISDBHSA-N 455.515 0.759 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CC[C@H](C(F)(F)F)[C@H](CO)C2)c1 1297739820 GIXRHCVDZAHLIN-ZFWWWQNUSA-N 453.483 0.898 0 10 JCAE Cn1cc(CCCn2c(CN3CCCC3=O)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)cn1 1298827384 GGHHMIHZLQKDHW-SFHVURJKSA-N 478.623 0.532 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc(-c2cnn(C)c2)n1CCNS(=O)(=O)c1ccc(C)s1 1298970049 DTSZDBFVRGUNOI-ZDUSSCGKSA-N 480.620 0.845 0 10 JCAE CNC(=O)c1ccc(CN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(O)CCOCC2)cc1 1299041128 DTMCIZNBCPOSCC-GOSISDBHSA-N 477.587 0.718 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(OC)c2)C1 1299084621 HDKBRDHWUSVOQF-IEBWSBKVSA-N 492.602 0.630 0 10 JCAE COC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(S(C)(=O)=O)CCCC2)C1 1299338766 GSBBCXSFBLZMKR-HZPDHXFCSA-N 488.632 0.927 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4cccnc4)n3CC(=O)NC(C)C)C[C@@H]2C)CC1 1301768579 XMEGJEIPGSCQTM-PXNSSMCTSA-N 454.579 0.854 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(O)CCC2)C1 1301826411 DUUIZEHNXDXPBQ-DLBZAZTESA-N 470.596 0.021 0 10 JCAE CS(=O)(=O)NC[C@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCn2cccn2)C1 1302486263 GGRRXVKARFIGFC-IAGOWNOFSA-N 485.636 0.233 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H](CNS(C)(=O)=O)C2)n1CC1(N2CCOCC2)CC1 1303387269 BSYVJXQTJOMXAI-QGZVFWFLSA-N 483.639 0.047 0 10 JCAE Cn1c(O)nc(N2CC[C@H](NC(=O)CCN3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1=O 1304148191 FKHVWUJTVRRBGC-HNNXBMFYSA-N 450.540 0.124 0 10 JCAE Cc1nccn1CCn1c([C@H]2CCC(=O)N2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1304711267 CFNHXPFEZAEMDH-MRXNPFEDSA-N 450.569 0.295 0 10 JCAE CC1CCN(c2ccc(Cn3c([C@@H](C)NS(C)(=O)=O)nnc3N3CCNC(=O)CC3)cn2)CC1 1305064274 AXNVMKUIWCRNKR-QGZVFWFLSA-N 490.634 0.894 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccccc1F 1306250833 FNXDYTRHQUOAJV-IAGOWNOFSA-N 466.539 0.513 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N2CCOCC2)CCS1 1306391698 ABXNOBSZZOWZGC-HUUCEWRRSA-N 460.626 0.469 0 10 JCAE CNS(=O)(=O)C[C@H]1CCCN1C(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1 1312048821 GYDGIQSKQRAHND-GOSISDBHSA-N 458.606 0.704 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CC[C@H](C(=O)OC)C2)CC1 1313954207 BEVOSPHAGOUIPV-GBESFXJTSA-N 482.651 0.453 0 10 JCAE CCS(=O)(=O)CCn1c(-c2nnc(O)c3ccccc23)nnc1N1CCN(C(C)=O)CC1 1314533247 GRJAQHYLCNOSLA-UHFFFAOYSA-N 459.532 0.697 0 10 JCAE CN(C)C(=O)Cn1c(Cc2ccccn2)nnc1N1CCN(C[C@H](O)COc2ccccc2)CC1 1314642578 GWLFJKHRFIJYNY-NRFANRHFSA-N 479.585 0.914 0 10 JCAE CN(C[C@@H]1CCCCO1)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@]1(O)CCS(=O)(=O)C1 1314800426 BLWLKUPWCGSDPC-LAUBAEHRSA-N 498.627 0.904 0 10 JCAE Cn1cc([C@]2(C)CN(c3nnc([C@@H]4CCC(=O)N4)n3CCS(=O)(=O)C(C)(C)C)CCO2)cn1 1314896839 ACLPYKBZIPMXCC-KKSFZXQISA-N 479.607 0.928 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc([C@@H]3CCO[C@H]3C(C)(C)C)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1314974463 BBMPKDIABCTNSM-ZPGKAZOCSA-N 483.635 0.709 0 10 JCAE CNS(=O)(=O)CCn1c([C@H](C)Oc2cccc(C)c2C)nnc1N1CCO[C@H](CNC(C)=O)C1 1315063382 FQPRINCRNAWAJF-PKOBYXMFSA-N 494.618 0.925 0 10 JCAE COC(=O)[C@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2c(C)nn(C)c2C)C1 1315077299 GUXVRPBRUVZRDT-ZFWWWQNUSA-N 453.569 0.676 0 10 JCAE COCC(=O)N1CCN(c2nnc(-c3cc(OC)cc(OC)c3)n2C[C@H]2CCS(=O)(=O)C2)CC1 1315745803 GYPXSKMJYBKYKH-MRXNPFEDSA-N 493.586 0.692 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(c2nnc(-c3cccn3C)n2CC(=O)N(C)C)C1 1316071503 BGDLHGIADIJLJI-INIZCTEOSA-N 467.596 0.249 0 10 JCAE COc1cc2ncn(CCCC(=O)NC[C@H]3CCCN3S(C)(=O)=O)c(=O)c2cc1OC 1356604459 GHGCDXQEHUORPG-CQSZACIVSA-N 452.533 0.734 0 10 JCAE CC(C)NC(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@]2(CCOC2)C1 1360268486 FEZZDRQFQRQGNX-JXFKEZNVSA-N 470.596 0.143 0 10 JCAE CC(C)OC[C@@H]1CN(c2nnc([C@H]3CCOC3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CCO1 1360371266 BEYXQMQOQUMUBO-SQNIBIBYSA-N 457.597 0.694 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ccccc3F)CC2)n1CCNC(=O)C1CC1 1360703757 CRMILLAAXXNUKW-HNNXBMFYSA-N 479.582 0.880 0 10 JCAE C[C@@](O)(Cn1c(CN2CCCC2=O)nnc1N1CC[C@H](S(C)(=O)=O)C1)c1ccsc1 1360731287 GPYHFOGTDZZKFX-HNAYVOBHSA-N 453.590 0.993 0 10 JCAE CS(=O)(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N[C@H](CO)CN1CCCCC1 1449332146 HTYRQOBTTHRGBH-ZWKOTPCHSA-N 459.996 0.836 0 10 JCAE COC(=O)C[C@@H](O)CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 1454520614 GMNDKUDETFURQP-OAHLLOKOSA-N 456.517 0.289 0 10 JCAE CN(C[C@@H](O)CN1CCOCC1)S(=O)(=O)c1cc2c(cc1Br)OCCO2 1463260352 CPBCRYGAKLDKQG-GFCCVEGCSA-N 451.339 0.534 0 10 JCAE O=C(c1oc(C2CC2)nc1C(F)F)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 1464316055 CTLAQYOQLWWFSP-LLVKDONJSA-N 453.489 0.764 0 10 JCAE CNS(=O)(=O)c1ccc(N2CCN(C(=O)NCCc3cn4c(n3)SCC4)CC2)cc1 1478479231 IFYBPDPECDYGNS-UHFFFAOYSA-N 450.590 0.971 0 10 JCAE CCN(CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCCN(C(C)C)CC1)S(C)(=O)=O 1502181961 DJHCQZOFMPFUSF-QGZVFWFLSA-N 455.629 0.821 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCc2ccc(OC)cc2)CCO1 1503774840 HSTJYCONVXDYLO-QAPCUYQASA-N 480.591 0.481 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(CNC(=O)c3cccs3)n2CCNC(=O)OC(C)(C)C)CCO1 1503781326 GSKLOYMXZKNZRL-AWEZNQCLSA-N 493.590 0.746 0 10 JCAE CO[C@@H](C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)Cc2ccccc2)CC1 1503927424 BNFMEAKKGDUBJV-IRXDYDNUSA-N 464.592 0.815 0 10 JCAE CO[C@]1(C)CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2cc[nH]n2)CC1 1504021352 DOWXXTDWMWCBDU-FOIQADDNSA-N 465.580 0.729 0 10 JCAE COc1cc(Cn2c(-c3cnccn3)nnc2N2CCN(C)C(=O)[C@@H]2C)ccc1OCCO 1504090587 HHPBUNGQSYYPSE-HNNXBMFYSA-N 453.503 0.830 0 10 JCAE COc1cccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC(NS(C)(=O)=O)CC2)c1 1504356102 FUXJMKFKXAMREL-AWEZNQCLSA-N 486.620 0.463 0 10 JCAE CS(=O)(=O)NCCn1c(CNC(=O)c2cccs2)nnc1N1CCN(c2ccccn2)CC1 1505150816 APBGMKPHRZOUPJ-UHFFFAOYSA-N 490.615 0.540 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2ccccc2F)CC1 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464.518 0.743 0 10 JCAE Cc1nccnc1CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSC[C@H]1C 1290535465 GQZAAGCEJSSDCA-RHSMWYFYSA-N 467.621 0.894 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(COc3ccc(F)cc3)n2CC(=O)N(C)CC)CC1 1296297376 HVBVSZPWVRJPPW-UHFFFAOYSA-N 461.542 0.733 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(COc3ccc(C)cc3)n2CCn2cncn2)C1 1296348166 GWZWNTJXRLMHGH-GOSISDBHSA-N 460.564 0.975 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(S(C)(=O)=O)CC3)n2C[C@H]2CCCCS2(=O)=O)CCOC1 1296612021 BFHOQJUITPFFND-YLJYHZDGSA-N 490.648 0.911 0 10 JCAE CCO[C@H]1C[C@H](N(C)c2nnc(C(=O)NC(C)C)n2CC2(O)CCS(=O)(=O)CC2)C1(C)C 1296920753 APYWIEIBIWAZMA-HOTGVXAUSA-N 471.624 0.996 0 10 JCAE CN(C)C(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)c2ccc(O)cc2)CC1 1297986556 DCZLFCYJXJOPDH-QGZVFWFLSA-N 490.586 0.327 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc([C@H]2CCC(=O)N2)n1Cc1ccc(C[S@@](C)=O)cc1 1298199551 CQOOUYLAUHHPME-PIJWYQRNSA-N 474.587 0.451 0 10 JCAE COc1ccc(OCc2nnc(N3CCN(CC(=O)N(C)C)CC3)n2C[C@]2(OC)CCOC2)cc1 1300294284 FVJQYGPJQSDSIN-XMMPIXPASA-N 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0.841 0 10 JCAE CC(C)COC(=O)N1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2COCCO2)CC1 1360041678 GJHFBMDQGXRZDG-SJORKVTESA-N 450.540 0.949 0 10 JCAE Cc1ccc(-c2nnc(N3CCN(CC(=O)N4CCCC[C@H]4C)CC3)n2CCNS(C)(=O)=O)o1 1361222375 APNUEFMEMJZXKW-QGZVFWFLSA-N 493.634 0.919 0 10 JCAE NC(=O)c1ccccc1N1CC[C@H](NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)C1 1443741629 BAUCBTQJODBJFK-CSODHUTKSA-N 454.502 0.824 0 10 JCAE Cn1nc(Br)c2c(=O)n(CC(=O)N3CCOC[C@@H]3[C@@H]3CCCCC3=O)cnc21 1466301486 AMHNPNHHABWNGE-NWDGAFQWSA-N 452.309 0.879 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCC[C@@H]3CCCS3(=O)=O)CC2)cc1 1479192836 XBKAUAJHGRKKCN-KRWDZBQOSA-N 457.574 0.872 0 10 JCAE C[C@H]1c2c(F)cccc2CCN1c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O 1493197608 DOMXBNBSWRWTDG-DZGCQCFKSA-N 471.580 0.992 0 10 JCAE C[C@@H]1C[C@@H](C)CN(C(C)(C)Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCNC(=O)C2)C1 1493211541 CIKFDUNKCGUYIS-ZACQAIPSSA-N 452.625 0.873 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2C[C@H](C)O[C@@]3(CCO[C@H]3C)C2)n1CCNS(C)(=O)=O 1496775791 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COCCN(C(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1)[C@H]1CCS(=O)(=O)C1 244143571 UQTBUSPOPBVYTJ-KRWDZBQOSA-N 455.602 0.953 0 10 JCAE CN(C)CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl 583926415 JMQSHLQQVBNBAK-CHWSQXEVSA-N 475.372 0.402 0 10 JCAE Cc1ccc(N2CCC(C(=O)Nc3cc(Cl)c(S(N)(=O)=O)cc3S(N)(=O)=O)CC2)nn1 585234588 JWGGOHSIOGEZLQ-UHFFFAOYSA-N 488.979 0.588 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCc2c[nH]nc2C)CCO1 1286945356 GXYVLRAJSLFHFC-QZTJIDSGSA-N 465.580 0.186 0 10 JCAE CC(C)(C)C(=O)N1CCN(c2nnc(-c3ccc[nH]3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1286976373 DFUNTXABBGQOFA-HXUWFJFHSA-N 450.565 0.518 0 10 JCAE CC(C)[C@@H]1OCC[C@@H]1Cn1c([C@H]2CCC(=O)N2)nnc1N1CCCN(S(C)(=O)=O)CC1 1287303952 ARJYUZNDYARYHB-NUJGCVRESA-N 454.597 0.762 0 10 JCAE CC(C)Cc1nnc(N2CCC[C@@H](CN(C)S(C)(=O)=O)C2)n1CCNC(=O)c1cc[nH]n1 1287442261 GIGDTURJDAWUPL-INIZCTEOSA-N 466.612 0.738 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCc1nccs1 1288773033 HXBNMZXBJLNQQZ-NWDGAFQWSA-N 450.612 0.457 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(O)(Cc3ccccc3F)CC2)n1Cc1nncn1C 1288829040 HFMZRNDSLPKTMD-HNNXBMFYSA-N 492.581 0.778 0 10 JCAE C[C@@H](O)c1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nn1 1290053447 DWUCVEYCVMWWHW-GFCCVEGCSA-N 458.338 0.627 0 10 JCAE C[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C[C@@H](CO)O1 1296470612 HDDADUOLWBSUND-RDJZCZTQSA-N 454.545 0.857 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CC1(O)CCCC1 1298740145 DLDCLKHSKQNAPX-UHFFFAOYSA-N 471.605 0.639 0 10 JCAE CO[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](CNC(C)=O)C1)C(C)(C)C 1299690512 FVUCUYVXCJBHHB-GVDBMIGSSA-N 457.597 0.583 0 10 JCAE COc1ccc(OCCN(C)c2nnc([C@H]3CCOC3)n2C[C@@]2(O)CCS(=O)(=O)C2)cc1 1300310886 AEVGOWXVJLIYOI-KKSFZXQISA-N 466.560 0.855 0 10 JCAE CC(=O)NC1CCN(c2nnc(-c3cccnc3)n2CCS(=O)(=O)N2CCSCC2)CC1 1301840227 AYRKMHILINGCPT-UHFFFAOYSA-N 479.632 0.824 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CC[C@H](F)C2)C[C@H]1C 1301908518 CVDOBIWQNJWDCM-YRXWBPOGSA-N 488.630 0.906 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCN(C[C@H]4CCOC4)CC3)n2CC(F)(F)F)C1 1302482912 AUMFSVHSSCMZAQ-HUUCEWRRSA-N 482.529 0.332 0 10 JCAE CC(C)CN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2(O)CCN(C(C)C)CC2)CC1=O 1303189065 ACRNBFZCOSKULP-GOSISDBHSA-N 461.611 0.769 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)N3CCOCC3)CC2)n1Cc1ccc(C(N)=O)cc1 1303399775 BLJZNSOZYRMXJV-UHFFFAOYSA-N 484.561 0.138 0 10 JCAE C[C@@H](CN1CCCC1)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(S(C)(=O)=O)CC1 1303743765 DSTNDEXVTLJRJQ-KRWDZBQOSA-N 476.607 0.739 0 10 JCAE Cc1nn(C)c(C)c1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)CCNC(=O)C(C)C 1304723159 IALYQDSLTUNJFG-CQSZACIVSA-N 454.601 0.495 0 10 JCAE CC[C@@H]1CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1306349828 DOIJSVNDOZJBOI-GVDBMIGSSA-N 490.652 0.271 0 10 JCAE CNC(=O)[C@@H]1CCCN(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)C1 1310453021 CQRNNZMJBYVCEP-OAHLLOKOSA-N 453.565 0.763 0 10 JCAE CN(C[C@H]1CCCOC1)c1nnc(C(=O)Nc2ccccn2)n1CCN1CCCS1(=O)=O 1314803218 HAUQIKUMLWQPGZ-MRXNPFEDSA-N 463.564 0.824 0 10 JCAE CN(CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)O)c1ccccc1 1314858577 BLSNNQOOHUNRAV-GOSISDBHSA-N 466.608 0.955 0 10 JCAE COC(=O)[C@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2CCS(=O)(=O)CC2)C1 1315076205 AHQPPKAIRGIFHM-JKSUJKDBSA-N 474.605 0.394 0 10 JCAE Cc1cc(=NC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2=O)nc2nc(C(F)(F)F)[nH]n12 1353991926 HKAGNNVTNWFMNI-UHFFFAOYSA-N 457.413 0.891 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H]3CCC(=O)N3)n2CCc2cccc(C(N)=O)c2)C1 1359358601 CMNZJYOZILSJBF-MJGOQNOKSA-N 453.547 0.875 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCc2sc(C)nc2C)CCO1 1359449130 CVAHVIUITKJLFG-IAGOWNOFSA-N 482.632 0.838 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)C[C@H]2COc3ccccc3O2)n1CCC(=O)N1CCOCC1 1360176891 GXUHPJSCWBNOOZ-KRWDZBQOSA-N 472.546 0.941 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1CCC(=O)NC(C)(C)C 1360702452 FAVZXYNOGJVGSM-CVEARBPZSA-N 499.638 0.021 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1CC(C)(C)N1CCCCC1 1360707413 DEWWYEJSNQWSKA-GOSISDBHSA-N 498.698 0.363 0 10 JCAE Cc1cccc(NC(=O)CN(C)c2nnc(-c3cnn(C)c3)n2C[C@@]2(O)CCS(=O)(=O)C2)c1C 1360864479 BTNIMXMMDPOURG-QFIPXVFZSA-N 487.586 0.920 0 10 JCAE Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)N(CCN1CCOCC1)Cc1ccco1 1451469320 HPTNTIUTTBNPPG-INIZCTEOSA-N 453.565 0.658 0 10 JCAE COc1cc2c(cc1S(=O)(=O)NCc1cccc(S(=O)(=O)N(C)C)c1)OCC(=O)N2 1463741393 BXIFGDMARPFKAY-UHFFFAOYSA-N 455.514 0.755 0 10 JCAE COC(=O)[C@@H](COC(C)C)N(C)C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 1466045668 HYBLFLRFSWKVER-LJQANCHMSA-N 455.577 0.726 0 10 JCAE COC(=O)c1cc(S(=O)(=O)NCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cnc1C 1474860602 BXHHOUCIXPICRM-UHFFFAOYSA-N 456.521 0.534 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCc1ccc(OC)c(OC)c1 1499291506 GCDNIBFXVQUBJN-GDBMZVCRSA-N 480.591 0.863 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2CC2)CC1 1501791124 AIESOEAWMZCVLF-KRWDZBQOSA-N 469.612 0.605 0 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0 10 JCAE CCc1cnc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(S(C)(=O)=O)CC2)s1 1513719929 DBMOURCFVVTPIX-ZDUSSCGKSA-N 474.634 0.329 0 10 JCAE CCCC(=O)N[C@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(C)n(C)c2=O)C1 1514217903 CXZFHMBMQSRGNC-WMZOPIPTSA-N 493.634 0.829 0 10 JCAE CCN(CC)[C@@H](C)Cn1c(CNC(=O)c2cccs2)nnc1N1CCO[C@@H](C(=O)NC)C1 1515516794 FILJVMTXMMHYBN-JKSUJKDBSA-N 463.608 0.951 0 10 JCAE CN(Cc1cccs1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1517154268 GOGDDLTXRDRODS-GOEBONIOSA-N 457.578 0.724 0 10 JCAE CNC(=O)CCN(C)c1nnc(Cc2cn3ccccc3n2)n1CC1CCS(=O)(=O)CC1 1517578741 HSDYONFHBBVEAP-UHFFFAOYSA-N 459.576 0.914 0 10 JCAE CNC(=O)CCn1c(-c2csc(N3CCOCC3)n2)nnc1N1CCC[C@@H](CC(N)=O)C1 1517592170 BSBVZZUIJKPOLW-AWEZNQCLSA-N 462.580 0.466 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CCC[C@H](C(=O)OC)C1 1517622571 GXDGXXMQEGOTQS-HNNXBMFYSA-N 498.993 0.800 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCOC[C@H]2C)C1 1517674496 DPQNJCDNSGBGJR-VQHPVUNQSA-N 471.580 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0.205 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1CN(C(=O)[C@@H]2[C@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)CC[C@@H]1CO 2331514057 QLYJPTSFCBWWSQ-BPKGMFCQSA-N 473.567 0.452 0 10 JCAE CN(C[C@@]1(O)CCN(Cc2ccccc2)C1)C(=O)[C@H]1[C@@H](O)[C@@H](O)CCN1C(=O)OC(C)(C)C 2331518730 SGEWPIYRMKDHKP-VKDGWMQASA-N 463.575 0.813 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](C[C@H]1CCCO1)C(=O)NC[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2333603555 HAAVWISQKKFOBT-BPKGMFCQSA-N 473.567 0.906 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)N1CCC[C@H](N(CC(F)F)C(=O)C(F)(F)F)C1 2344089479 HIRHLXLGNDUSNN-NSHDSACASA-N 477.427 0.882 0 10 JCAE CC(C)(C)OC(=O)N1CC([C@H]2C(=O)NCCN2C(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2351778583 INLQXWZZTRRHJL-PMPSAXMXSA-N 468.551 0.551 0 10 JCAE CC(C)(C)OC(=O)NCC(CO)(CO)N[C@@]1(C(=O)O)CO[C@]2(CCN(C(=O)OC(C)(C)C)C2)C1 2379605817 NROSNYPISVFUIK-FGZHOGPDSA-N 489.566 0.447 0 10 JCAE CN[C@H](c1nc(Br)nn1CCOC)[C@@]1(O)COC[C@@H]1NC(=O)OC(C)(C)C 2382143445 AMQZWNFLWAYMLB-LYOVBCGYSA-N 450.334 0.602 0 10 JCAE CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1 15954305 XGWVNPFQLWWDGY-SUMWQHHRSA-N 456.540 0.481 0 10 JCAE biogenic COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN([C@H]4CCS(=O)(=O)C4)CC3)CC2)cc1 23731558 BBKKWIWFJSIJOV-SFHVURJKSA-N 485.628 0.427 0 10 JCAE COCc1nnc(NC(=O)C[S@@](=O)[C@@H](C)C(=O)c2ccc3c(c2)N(C)C(=O)CO3)s1 586307393 IIEOJYMLTUSVAI-PAUNIHGJSA-N 452.514 0.998 0 10 JCAE COCCN(CC(=O)OC(C)(C)C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 1190923034 ALLYJCJVCVZVCL-UHFFFAOYSA-N 455.577 0.810 0 10 JCAE CNS(=O)(=O)c1ccc(S(=O)(=O)NCC(=O)NCCc2ccccc2OC)cc1C 1211707641 CUDDXPHUMHMCPY-UHFFFAOYSA-N 455.558 0.549 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@](C)(O)c2cccs2)CC1 1286861468 HJYOBSWFCOAIFT-AUUYWEPGSA-N 470.621 0.916 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCNC(=O)C3CC3)C[C@@H]2C)CC1 1286869632 GEERJEOIMUHUBG-FXAWDEMLSA-N 488.637 0.321 0 10 JCAE C[C@@H](CC(N)=O)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCc1ccc2c(c1)OCCO2 1288547636 HDGSYKZOLJKNGX-HOCLYGCPSA-N 463.560 0.894 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(F)(F)F)CC2)n1C[C@@H]1CCCOC1 1288867687 BAFRLGOHPXZUNZ-KBPBESRZSA-N 454.519 0.999 0 10 JCAE C[C@H]1CCCN(C(=O)C2CCN(c3nnc([C@@H]4CCOC4)n3CCNS(C)(=O)=O)CC2)C1 1291100595 DFDFLLFBNVOBND-FUHWJXTLSA-N 468.624 0.806 0 10 JCAE O=C(C1CCCCC1)N1CC(C(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)C1 1293011044 CWNKBGGSULNUSY-FQEVSTJZSA-N 455.621 0.763 0 10 JCAE Cn1c(CCC(=O)NC[C@@](C)(O)C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 1293985417 DJHQAENAOONDCI-OAQYLSRUSA-N 450.561 0.804 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(Cc3ccccn3)n2C[C@@]2(O)CCO[C@H]2C)CC1 1295490776 HZBBEMOJZUTQCI-CYFREDJKSA-N 471.606 0.794 0 10 JCAE CN(CCN(C)C1CC1)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 1296572995 DHTRYVOXVLYQDG-UHFFFAOYSA-N 454.568 0.991 0 10 JCAE CCO[C@@H]1C[C@H](N(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)C12CCC2 1296945280 BEVWNOXRHYYJDR-OWCLPIDISA-N 475.637 0.513 0 10 JCAE CNC(=O)N1CCN(c2nnc(-c3cccc(OC(F)F)c3)n2CCNS(C)(=O)=O)CC1 1299270097 FNIJTOGZZXJXCV-UHFFFAOYSA-N 473.506 0.557 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cccc(C)n2)nnc1N1CCO[C@@H](Cn2cc(C)cn2)C1 1299305079 CVQAAKCSDXGVMH-QGZVFWFLSA-N 460.564 0.608 0 10 JCAE COc1cccc(C(=O)NCCn2c(-c3cnn(C)c3)nnc2N(C)[C@H]2CCS(=O)(=O)C2)c1 1300327770 CWTIZFXLNDBQDB-KRWDZBQOSA-N 473.559 0.741 0 10 JCAE CS(=O)(=O)CCN(c1nnc(CNC(=O)c2cccs2)n1CC1(O)CCOCC1)C1CC1 1302456826 CMLGFNOPDIJODO-UHFFFAOYSA-N 483.616 0.825 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCNC(=O)C2)n1C[C@@](C)(O)c1ccccc1Cl 1303865878 DYWSWUHZEPNVPB-KPZWWZAWSA-N 456.956 0.386 0 10 JCAE Cc1cc(NC(=O)CN2CCN(c3nnc(-c4ccccn4)n3CC(=O)NCC(F)F)CC2)no1 1304247182 DZVNTMVMOSYWFU-UHFFFAOYSA-N 489.487 0.779 0 10 JCAE CO[C@@H]1CCOC[C@H]1NCC(=O)N(CC(C)C)c1c(O)nc(=O)n(Cc2ccccc2)c1N 1308105735 FCUAVSDPJCWJDB-QZTJIDSGSA-N 459.547 0.962 0 10 JCAE CCN1CCN([C@@H]2CCN(c3nnc(C(=O)NC(C)C)n3C[C@@H]3CC(=O)N(CCOC)C3)C2)CC1 1313942448 HDZJPKALIFJVHA-WOJBJXKFSA-N 490.653 0.127 0 10 JCAE CCOCc1nnc(N2CCC(NS(C)(=O)=O)CC2)n1Cc1ccc(OC)nc1OC 1314345948 BZQLDZKICFRSAN-UHFFFAOYSA-N 454.553 0.793 0 10 JCAE CN(Cc1ccco1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCOCC1 1314756230 GHZJDYMOYFNNJH-GOSISDBHSA-N 482.607 0.951 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(CN3CCCC3=O)n2C[C@@H](C)Oc2ccc(F)cc2)CCO1 1315018512 FHDFKTXUZXPGJL-QAPCUYQASA-N 460.510 0.958 0 10 JCAE CNC(=O)CCn1c(-c2cc(OC)cc(OC)c2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1315043101 GCSJLRPDLFWYAQ-HXUWFJFHSA-N 485.589 0.841 0 10 JCAE COc1cccc([C@H](Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)CCS(C)(=O)=O)N(C)C)c1 1315545712 CJZQJNOMSIVEHJ-HKUYNNGSSA-N 499.659 0.973 0 10 JCAE CO[C@@H]1COCC[C@H]1Cn1c(CN2CCCC2=O)nnc1N(C)CCN1C[C@H](C)O[C@H](C)C1 1315744820 CSPHUZOKUZEZKR-ZGXWSNOMSA-N 464.611 0.997 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC[C@@H](C(N)=O)C3)n2C[C@@H]2CCC=CO2)C1 1316354254 FSJHHSZADZQRQI-PMPSAXMXSA-N 454.553 0.005 0 10 JCAE NS(=O)(=O)c1ccc(CCn2c([C@@H]3CCCCO3)nnc2N2CCS(=O)(=O)CC2)cc1 1316553297 DOIVZEMVVXCABL-KRWDZBQOSA-N 469.589 0.645 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(Cc3ccccn3)n2C[C@H]2CCCCS2(=O)=O)CCO1 1359450953 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1504751004 AMLIBWXWFOPOFB-OPAMFIHVSA-N 460.583 0.255 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(CC(C)(C)C)n3CCNS(C)(=O)=O)C[C@H]2C)CC1 1508266246 AOTYOEMBQSEBFY-AEFFLSMTSA-N 469.656 0.405 0 10 JCAE CC(C)N1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1509558983 FKQCZTSIGLQVMB-QZTJIDSGSA-N 488.680 0.382 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCO[C@H](C)C2)n1CC1(S(C)(=O)=O)CCCC1 1512381516 HMKKXKMVIDKDCJ-CABCVRRESA-N 463.626 0.861 0 10 JCAE CCc1nnc(N2C[C@H](C)O[C@@]3(CCO[C@@H]3C)C2)n1CCS(=O)(=O)N1CCSCC1 1513830888 HPNYWJDIIJKVSX-FCEWJHQRSA-N 459.638 0.992 0 10 JCAE CCCNC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)C1CCC(NC(C)=O)CC1 1515070900 CVNGKGGEFSQJKF-WWDZGPRUSA-N 468.624 0.980 0 10 JCAE CCN1CCN([C@H]2CCN(c3nnc(C(=O)NC(C)C)n3CCC3(O)CCOCC3)C2)CC1 1515925772 HYIBQKUUSNHVHV-IBGZPJMESA-N 463.627 0.564 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H]3CCCCO3)n2C[C@@H]2CN(CC(C)C)CCO2)CCO1 1517537862 HWEAYPSTJQQMDO-OTWHNJEPSA-N 450.584 0.828 0 10 JCAE 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C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2cnccn2)CC(=O)NC(C)(C)CC(=O)N1 643573498 PJKUYMCJEDQKES-APWZRJJASA-N 496.568 0.506 0 10 JCAE CCOC(=O)[C@H]1CCCN(C(=O)[C@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)N(CCOC)C3=O)C1 919539463 GLNMIDOOWRNKDC-HOCLYGCPSA-N 496.538 0.825 0 10 JCAE NC(=O)NCCC[C@]1(C(=O)O)N[C@H](c2ccccn2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 1088615864 AQYNPARYWGESNA-MIVHDCIWSA-N 451.483 0.799 0 10 JCAE CCCCn1c(N)c(N(CCOC)C(=O)[C@H](C)N2CC[C@H](C)[S@](=O)CC2)c(O)nc1=O 1169232151 CIEVSYNGFSLJIQ-PYLBJUJXSA-N 457.597 0.542 0 10 JCAE Cc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c(F)c1 1185624094 FDVMOGZNIRYUJM-GFCCVEGCSA-N 458.530 0.096 0 10 JCAE O=S(=O)(NC1CCN(S(=O)(=O)C2CCOCC2)CC1)c1[nH]cnc1Br 1187128265 DKQDJBRKLOAPIR-UHFFFAOYSA-N 457.372 0.424 0 10 JCAE CC(C)[C@H](CCN(C)S(=O)(=O)N1CCN(S(C)(=O)=O)CC1)NC(=O)OC(C)(C)C 1187545009 DUINVRNLFPWXGJ-HNNXBMFYSA-N 456.631 0.680 0 10 JCAE CC(C)(C)OC(=O)N1CCN([C@H](CNC(=O)N2CC[C@@H](O)[C@H](CO)C2)C(F)(F)F)CC1 1235723939 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C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc(O[C@@H]4CCOC4)cc3)CC2)C[C@@H](C)O1 1290834364 CJIBRVLDLUBFNW-FUHIMQAGSA-N 453.561 0.966 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(C(=O)N3CCC[C@H](C)C3)CC2)n1CCNS(C)(=O)=O 1291100790 HYOMVJNVVWSKNB-INIZCTEOSA-N 483.639 0.440 0 10 JCAE CC[C@@H](C)N(C)CCn1c(CN2CCCC2=O)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1291782850 HOHDSQFCIJEMLW-QGZVFWFLSA-N 469.656 0.991 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN3C(=O)CC[C@H]3C2)n1CC(=O)NCC(F)(F)F 1292132908 GWYAQOBQCJVIOO-ZDUSSCGKSA-N 459.473 0.686 0 10 JCAE CCCNC(=O)Cn1c(N2CCO[C@H](Cn3cc(C)cn3)C2)nnc1[C@@]1(OCC)CCOC1 1294919807 ANNUOFXKVRGHKA-PGRDOPGGSA-N 461.567 0.867 0 10 JCAE CCN(C)C(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCc2ccc(OC)cc2C1 1295055041 FRCQKTKITXRONE-CQSZACIVSA-N 450.565 0.938 0 10 JCAE CCN(CC)c1ccc(Cn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C(=O)NC)C2)cn1 1295417955 AMQAEDDIXBJYHI-GOSISDBHSA-N 470.578 0.641 0 10 JCAE CCn1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC(NC(C)=O)CC2)c1=O 1295942045 CMXLOZQESHUYNG-KRWDZBQOSA-N 462.576 0.515 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(N4CCNC4=O)CC3)n2CCCC(=O)N(C)C)CCOC1 1296604924 FLNFJMSAIUCOMX-JOCHJYFZSA-N 463.583 0.793 0 10 JCAE CCO[C@@]1(c2nnc(N3CCO[C@H](Cn4cc(C)cn4)C3)n2CC(=O)N(C)CC)CCOC1 1296669099 GNZGTIFUVXCQIL-AVRDEDQJSA-N 461.567 0.819 0 10 JCAE CCOCc1nnc(N2CCN(c3cnccn3)CC2)n1CCCN1CCC[C@H]1C(=O)N(C)C 1297281410 DEHMBKZYVGJOLE-IBGZPJMESA-N 471.610 0.874 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCCO2)CC1 1297726976 AVWPSPDSVVMRNL-QGZVFWFLSA-N 454.597 0.830 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(-c2cnccn2)nnc1N1CC[C@@H](N2CCCC2=O)C1 1297735693 CKFBWPVECYREAN-MRXNPFEDSA-N 462.580 0.608 0 10 JCAE CN(C)S(=O)(=O)CCn1c(N2CCN(CC(=O)N3CCCC3)CC2)nnc1C(C)(C)C 1298104706 GYUPYMGPGLIOQA-UHFFFAOYSA-N 455.629 0.211 0 10 JCAE COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(O)(Cc2ccc(F)cc2)CC1 1301834641 CADFGUZURHKGPB-IBGZPJMESA-N 497.593 0.971 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)[C@@H]2CCS(=O)(=O)C2)n1CCOc1cccc(F)c1 1303806559 FIGMCFAGOUAYTM-UKRRQHHQSA-N 475.568 0.730 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](c3ccnn3C)C2)n1C[C@H]1CCCS(=O)(=O)C1 1303847650 FFDBSYZPXYCJQM-BBWFWOEESA-N 499.663 0.831 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cnn(C)c3)CC2)n1CCC1(O)CCC1 1303861626 HFGBVDMOCVQVAL-HNNXBMFYSA-N 452.585 0.254 0 10 JCAE CC1(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC(OCC(N)=O)CC2)CCOCC1 1303990794 HBWSEKJZDZJIGA-HNNXBMFYSA-N 455.581 0.468 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(C3CCOCC3)C[C@H]2C)n1CCNS(C)(=O)=O 1305785298 CPANOQPTTWILBO-MRXNPFEDSA-N 485.655 0.435 0 10 JCAE CCc1nnc(N2CCN(S(=O)(=O)Cc3ccon3)CC2)n1CC1([S@@](C)=O)CCC1 1306209367 GOJDFEFZCFHVRT-GDLZYMKVSA-N 456.594 0.782 0 10 JCAE CCCCN(C)CCn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1306685464 FAOMIFQEPRYWDW-HXUWFJFHSA-N 463.627 0.495 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)[C@@H](CC(C)C)C(N)=O)CC2)cc1 1308026558 MLCXJLKIZFSIGN-IBGZPJMESA-N 452.577 0.554 0 10 JCAE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)NC[C@@H]2CCCC[C@H]2NS(C)(=O)=O)CC1 1309480863 HTKYMDOAOMAXHY-LSDHHAIUSA-N 454.615 0.482 0 10 JCAE 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CCO[C@@]1(c2nnc(N3CCC(CCC(N)=O)CC3)n2CCN2CCCS2(=O)=O)CCOC1 1314109856 DIMTXHYZCHKRJR-NRFANRHFSA-N 484.623 0.448 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(S(C)(=O)=O)CC3)n2CCC(=O)N2CCOCC2)CCOC1 1314118367 FBXKBTPTZFQXMI-NRFANRHFSA-N 485.607 0.193 0 10 JCAE COc1cccc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)NC[C@@H]3C2)c1 1315572122 DZWYRLHVBOUZOP-GOEBONIOSA-N 463.564 0.353 0 10 JCAE CC(=O)N1CCN(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@H](C(F)F)C2)CC1 1359401343 PFSKXJPNGIAJSU-DLBZAZTESA-N 474.578 0.826 0 10 JCAE CC(C)(C)[S@](=O)CCn1c(CN2CCCC2=O)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1359590681 IFKFDZPGPSZJBK-XBEXLBAHSA-N 452.581 0.882 0 10 JCAE CC(C)CC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCN(C)C(=O)C2)CC1 1359774026 GJNSRXQZONLHLW-INIZCTEOSA-N 454.597 0.716 0 10 JCAE CC(C)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCCS1(=O)=O 1359979404 FPDTYVCLTJOEPG-CVEARBPZSA-N 463.626 0.671 0 10 JCAE Cc1cc([C@](C)(O)Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(C)C(=O)C2)c(C)o1 1360998873 IBAVZZOTVNAKFI-MGPUTAFESA-N 451.549 0.576 0 10 JCAE O=C1CN(Cc2cccc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2)CCN1 1460400745 AIPBAOCKFAFDEQ-UHFFFAOYSA-N 458.540 0.892 0 10 JCAE COc1ccc(S(=O)(=O)CCC(=O)NCCC(=O)N2CCN(C(C)=O)CC2)cc1OC 1464928208 FRULWWRDQYEYIO-UHFFFAOYSA-N 455.533 0.065 0 10 JCAE COc1ccc(C(=O)N[C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)cc1S(=O)(=O)NC1CC1 1466404155 BTOCACXYUFWWKY-DNVCBOLYSA-N 458.558 0.602 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCO)C3CCN(C)CC3)cc2)CC1 1469563828 AIGPKFWMAHPDDB-UHFFFAOYSA-N 452.577 0.068 0 10 JCAE O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)[C@H]1CCCCN1C(=O)c1ccc(Br)c(F)c1 1470805497 GXCORHVCEIOHRJ-RBSFLKMASA-N 463.325 0.857 0 10 JCAE Cc1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(C[C@H]3CCCO3)CC2)n(C)n1 1492723972 HGYOROHGEZWHJQ-FUHWJXTLSA-N 466.612 0.280 0 10 JCAE CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](Cn2cc(C)cn2)C1 1500489980 FEFMSGXMJHQMQM-QZTJIDSGSA-N 467.596 0.821 0 10 JCAE CCCOc1ncccc1Cn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1501283077 GZCFDNZNXGTHOP-DLBZAZTESA-N 477.591 0.979 0 10 JCAE CCN(CCCn1c([C@@H]2CCOC2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1)S(C)(=O)=O 1502182728 BJRXRJGXNUXVFH-HZPDHXFCSA-N 455.585 0.010 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(C3CC3)n2C[C@H](N2CCOCC2)C(F)(F)F)C1 1502474264 CNYMSGUKVWHOLP-GJZGRUSLSA-N 466.530 0.937 0 10 JCAE CCO[C@@]1(c2nnc(N(C)[C@@H](C)CS(C)(=O)=O)n2Cc2ccc(C)n(C)c2=O)CCOC1 1502618192 HCAVPHGWEHEART-KKSFZXQISA-N 467.592 0.855 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2ncnn2C(C)(C)C)CC1 1503269740 CYWFYRQIFOWWHR-UHFFFAOYSA-N 493.638 0.817 0 10 JCAE CN(C)C1(Cn2c(-c3cnn(C)c3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)CCC1 1503384107 CTVLEQAHRKWUKK-INIZCTEOSA-N 450.613 0.929 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCc2ccc(F)c(F)c2)CCO1 1503777294 HJQMEQCPRHNING-WMLDXEAASA-N 469.514 0.652 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H](CN3CCOCC3)C2)n1CCCN1CCOCC1 1509677189 CMVHIFYJVRNLFA-HXUWFJFHSA-N 463.627 0.687 0 10 JCAE Cc1cc([C@](C)(O)Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCCOCC2)c(C)o1 1510551509 GPKHHLYKMCOOKW-GHTZIAJQSA-N 483.591 0.955 0 10 JCAE C[C@@H]1CCCN(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)[C@@H]2CCS(=O)(=O)C2)C1 1512218660 BAHBNXHAUCUHHH-IXDOHACOSA-N 459.638 0.535 0 10 JCAE CC1CCN(CCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@H](C)C2)CC1 1512348221 BOEKDVHOAMUICP-QZTJIDSGSA-N 456.613 0.568 0 10 JCAE CC[C@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(COC)CCOCC2)CCO1 1514157644 FHKVFCKWHSKPJT-ZWKOTPCHSA-N 487.623 0.669 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCCN(C(C)=O)C2)CCN1CCOC 1514157710 FNGUSGYXOWUUSH-PWRODBHTSA-N 496.678 0.986 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc([C@H]3CCOC3)n2CCS(=O)(=O)C(C)(C)C)CC1 1515492372 GHEXTYOULHUHGV-SFHVURJKSA-N 484.667 0.986 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(CN3CCCC3=O)n2CCCn2ccnc2C)C1 1516023434 GRQHFYNOVZXCPN-QGZVFWFLSA-N 464.596 0.514 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)NC(C)(C)C)CC2)n1CC1(C(N)=O)CCOCC1 1516580790 BMKXSMNSWLQKJM-UHFFFAOYSA-N 451.572 0.727 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc(C(=O)NC(C)C)n2CCCn2ccnn2)CC1 1516815765 GXWVJNPCOSOWSI-UHFFFAOYSA-N 467.600 0.348 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(-c2cnn(C)c2)n1Cc1ccccc1CN1CCOCC1 1517330925 FUHBIMYXXXPHJI-UHFFFAOYSA-N 488.618 0.545 0 10 JCAE CNC(=O)CCn1c(-c2ccccc2)nnc1N1CCC[C@H](S(=O)(=O)N(C)CCOC)C1 1517590007 IDZQKORVRGYVOM-SFHVURJKSA-N 464.592 0.958 0 10 JCAE COC(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](Cc2cnn(C)c2)C1 1517738191 GFEIPIHISMQMBB-WMZOPIPTSA-N 481.623 0.839 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccccc2C)CC1 1518660455 BJMVEBQVLMDZCB-MRXNPFEDSA-N 450.565 0.540 0 10 JCAE COc1ccc(CC(=O)N(C)C[C@@H]2CCN(C(C)=O)C2)cc1S(=O)(=O)N1CCOCC1 1519391502 GVHCMYQSVJVTKI-SFHVURJKSA-N 453.561 0.585 0 10 JCAE CS(=O)(=O)NC[C@H]1CCCN(c2nnc([C@@H]3CCCCO3)n2CC2(O)CCOCC2)C1 1519578056 FWXVJWSTFAIOFV-SJORKVTESA-N 457.597 0.827 0 10 JCAE CCS(=O)(=O)N1CCC(CNC(=O)CCc2c(C)nc(N3CCOCC3)nc2O)CC1 1538139469 APDYMOPSAKEPOS-UHFFFAOYSA-N 455.581 0.438 0 10 JCAE CC(=O)NC1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CC(=O)N(C)C)CC1 1541042162 ASANEWGCGONWHJ-UHFFFAOYSA-N 477.591 0.389 0 10 JCAE CC(C)(C)C(=O)NC[C@H]1CCCN(c2nnc([C@H]3CCOC3)n2CCNS(C)(=O)=O)C1 1541135653 CTHKFVJIIOMSAS-CVEARBPZSA-N 456.613 0.710 0 10 JCAE CC(C)C(=O)NCCn1c(C(=O)N2CCCC2)nnc1N1CCCN(Cc2cnn(C)c2)CC1 1541282849 DYURMZIHWOTSPK-UHFFFAOYSA-N 471.610 0.732 0 10 JCAE CC(C)NC(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ccc(O)cc2)CC1 1541685464 GQHOHXYZULUANL-INIZCTEOSA-N 479.607 0.835 0 10 JCAE C[C@@H](CC(N)=O)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(F)cc1 1541812368 DNXSYAMXNJGLJC-XJKSGUPXSA-N 454.528 0.499 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1C[C@@H]1CCCCS1 1541941147 FONLXYWCZVBWFR-BZSNNMDCSA-N 499.707 0.917 0 10 JCAE Cc1nc(-c2c[nH]c(C(=O)N3CCN(CC(=O)N[C@@H]4CCS(=O)(=O)C4)CC3)c2)cs1 1544482527 BSSRSGLBNRRHHS-OAHLLOKOSA-N 451.574 0.508 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NCC(F)F)C[C@H]1C 1544922503 BFNGWSFBGNPWKZ-JHJVBQTASA-N 450.512 0.085 0 10 JCAE CC[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCOC(C)(C)C2)CCN1CCOC 1546749662 CIZRGHUQSLPFQJ-UXHICEINSA-N 498.694 0.838 0 10 JCAE CCOc1ccccc1OCc1nnc(N2CCN(C)C(=O)C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1548002827 CTDGOCPZEZUGEQ-KRWDZBQOSA-N 492.602 0.816 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@@]2(OC)CCOC2)CC1 1548325934 HSGOHEUMICGEML-NRFANRHFSA-N 484.623 0.456 0 10 JCAE CN(C)C(=O)CCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCC(N2CCNC2=O)CC1 1552700702 GVPCBOVKLHLPCL-UHFFFAOYSA-N 489.602 0.821 0 10 JCAE CNC(=O)c1cccc(CCn2c(C(=O)NC(C)C)nnc2N2CCN(C(=O)[C@H]3CCCO3)CC2)c1 1554411162 DMQJFZYQZPRBFZ-HXUWFJFHSA-N 497.600 0.846 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccc3c(c2)OCO3)nnc1N1CCC(NC(=O)C(C)C)CC1 1554504358 BTSSFKYCTXYJBZ-UHFFFAOYSA-N 478.575 0.964 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H]3CCCCO3)n2CCCN2CCC[C@H]2C(=O)N(C)C)CC1 1555202031 BKXQQXVCZPFLJF-VQTJNVASSA-N 491.637 0.757 0 10 JCAE COCCn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1555562434 GZBSJDLBEKDBRU-OAHLLOKOSA-N 457.578 0.465 0 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1711019481 DTBCESQSKDKHQG-INIZCTEOSA-N 462.580 0.369 0 10 JCAE CN(c1nnc([C@H]2CCC(=O)N2)n1C[C@@](C)(O)c1ccco1)C1CCN(S(C)(=O)=O)CC1 1711032059 BKDMQVLIVVRLSJ-FOIQADDNSA-N 466.564 0.590 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)OCC(C)C)CC1 1711291796 DBWFDEKUZNIWDR-INIZCTEOSA-N 484.623 0.867 0 10 JCAE COCCC1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](S(C)(=O)=O)C2)CCC1 1712332415 GRIYQXRKZBUXDI-CABCVRRESA-N 463.626 0.718 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(c2nnc(C3CCC3)n2CCS(C)(=O)=O)C1 1712428213 FXWKLOYKSJXRPW-INIZCTEOSA-N 463.626 0.467 0 10 JCAE COCCN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@H]2CCCCS2(=O)=O)C[C@@H]1C 1712473748 CHIIUVHHJSLUDL-IRXDYDNUSA-N 456.613 0.541 0 10 JCAE CC(=O)N1CCCN(c2nnc(C(=O)N3CCCC3)n2CCCN2CCC[C@H]2C(=O)N(C)C)CC1 1722769119 BTDJNPUNCUWZMK-FQEVSTJZSA-N 488.637 0.515 0 10 JCAE CC(=O)N1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2C[C@H](C)N2CCOCC2)CC1 1722781189 VHFWYPWTQAIZHP-AVRDEDQJSA-N 450.584 0.708 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCOc2ncccc2F)C1 1722829873 GJBSATXSJAFULZ-ZBFHGGJFSA-N 483.570 0.854 0 10 JCAE Cc1cnc(C2CCN(c3nnc([C@@H]4CCC(=O)N4)n3CCNS(C)(=O)=O)CC2)s1 1725007412 DMVIKTZNCJGIRY-AWEZNQCLSA-N 453.594 0.927 0 10 JCAE CC1CCN([C@@H](C)Cn2c(-c3cnn(C)c3)nnc2N2CCN(S(C)(=O)=O)CC2)CC1 1726591714 HAGORQSZJKGNAQ-KRWDZBQOSA-N 450.613 0.881 0 10 JCAE CC[C@@H](c1ccccc1)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1CCNS(C)(=O)=O 1727134872 GPXOZIUMJWQIDZ-KRWDZBQOSA-N 470.621 0.451 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)NCC(F)(F)F)C[C@H](C)O1 1727815263 CPMRLMCWDYQXJC-YNEHKIRRSA-N 453.487 0.862 0 10 JCAE CCCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1728204290 DWJGHXQARGYCNC-GOSISDBHSA-N 458.567 0.494 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@](C)(O)c2ccco2)CC1 1728358626 CCSUWZNZEUFAGF-IIBYNOLFSA-N 497.622 0.973 0 10 JCAE CCN1CCN([C@@H](C)Cn2c(-c3cnn(C)c3)nnc2N(CC)[C@@H]2CCS(=O)(=O)C2)CC1 1728602762 GJZVFRRKSPLWRP-PKOBYXMFSA-N 464.640 0.718 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2cccc(C)n2)nnc1N1CCO[C@@H]([C@@H]2CCCO2)C1 1729224017 CWAAUQQNKFYZPN-ZWKOTPCHSA-N 450.565 0.972 0 10 JCAE CN(c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1Cc1cnn(C)c1)[C@H]1CCS(=O)(=O)C1 1729347817 BNNVIGUEQWQRKW-KRWDZBQOSA-N 493.615 0.601 0 10 JCAE CN(c1nnc([C@@H]2COc3ccccc3O2)n1CC(=O)NCC(F)F)[C@@H]1CCS(=O)(=O)C1 1729361491 FSNVDMUHEQVXLP-DOMZBBRYSA-N 471.486 0.795 0 10 JCAE CN1CC[C@@](O)(Cn2c(-c3cccnc3)nnc2N2CCC[C@@H](CN(C)S(C)(=O)=O)C2)C1 1729594745 BDCKNSXCWLFDGT-UWJYYQICSA-N 463.608 0.515 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@](C)(O)c2cccs2)C1 1729633791 BPVQMEFOLAECAU-ZNOIYHFQSA-N 470.621 0.820 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCn2cc(Br)cn2)CC1 1729731197 HNTHSLZNCMRRIW-CYBMUJFWSA-N 466.344 0.350 0 10 JCAE CO[C@@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1)C(C)C 1729885248 DMOPLWVEEDZAMO-RDJZCZTQSA-N 465.580 0.438 0 10 JCAE COC1(C)CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)NCc2ccccc2)C1 1729932008 CIWZTVGAGYMOFP-GOSISDBHSA-N 492.602 0.543 0 10 JCAE COc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N(C)C[C@@H]2C)c(OC)c1 1730152336 HCZIUNGPOSHSHS-KBPBESRZSA-N 466.564 0.621 0 10 JCAE CC(C)(C)NC(=O)N1CCN(c2nnc(CN3CCCC3=O)n2CC(=O)NCC(F)(F)F)CC1 1741211281 GIJNGSXQDGQQJL-UHFFFAOYSA-N 488.515 0.709 0 10 JCAE CC(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1741551680 AXWLSSODINYCEC-IAGOWNOFSA-N 470.596 0.095 0 10 JCAE CC(C)CN1C[C@H]2CN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CCN(C)C(C)C)CCN2C1=O 1741554629 GNWLTYLUVWXLAY-QZTJIDSGSA-N 484.671 0.811 0 10 JCAE CC(C)CN1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CCS(C)(=O)=O)CC1=O 1741560196 HHLKDKBGDSQPGD-UHFFFAOYSA-N 483.616 0.698 0 10 JCAE C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)c1nnc(CN2CCCC2=O)n1C[C@H]1COCCO1 1741781135 AHXGBLMBAFZTSS-RDJZCZTQSA-N 478.575 0.661 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)CCN2CCOCC2)n1CC[S@](=O)C(C)(C)C 1741910984 DYQFJYLDIKIDAU-HOLBHBGLSA-N 464.658 0.204 0 10 JCAE 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CC(C)(C)OC(=O)N1CC[C@H](OCCNC(=O)[C@@H]2[C@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)C1 2136256633 ROWKQHFPFLKBBL-VVLHAWIVSA-N 473.567 0.860 0 10 JCAE CC(C)(C)OC(=O)NCc1nc(C(=O)NC[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)co1 2218612878 GRGUTSKBVGBZSG-NFAWXSAZSA-N 456.496 0.770 0 10 JCAE CC(C)(C)OC(=O)NCC1(O)CN(S(=O)(=O)C[C@H](NC(=O)OCc2ccccc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c1ccc(C(=O)N2CCN(C(=O)c3cccnc3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1 5414692 KKOLIOPPUMXWLC-VQTJNVASSA-N 465.510 0.452 0 10 JCAE biogenic C[C@@H]1CCCCN1CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 20279600 CQFPPTSPVUPXBP-QGZVFWFLSA-N 480.587 0.424 0 10 JCAE COC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H](NC(=O)c2cnccn2)CCN1C(=O)c1csc(C)n1 25178182 DYIOEKPIEGKGFG-JCGIZDLHSA-N 486.554 0.809 0 10 JCAE biogenic COC(=O)c1ccc([C@@H]2N[C@](CC(=O)O)(C(=O)O)[C@@H]3C(=O)N(CCCSC)C(=O)[C@H]23)cc1 43218435 VRZNHYVZBZVOPY-OSAWLIQMSA-N 464.496 0.770 0 10 JCAE O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc21)N1CCOCC1 85651829 WFSTZCNKSJQAMN-UHFFFAOYSA-N 483.568 0.449 0 10 JCAE Cc1cnc(C(=O)N2CCN(c3ccc(N4CCN(C[C@H]5CCCO5)CC4)nn3)CC2)cn1 585474136 MPUQVKRDRLDSKU-LJQANCHMSA-N 452.563 0.838 0 10 JCAE CN(C)S(=O)(=O)c1ccc(C(=O)[C@H]2C[C@H](NC(=O)CN3C(=O)c4ccccc4C3=O)CCN2)cc1 585823871 AISBDCCUENFVHQ-OXQOHEQNSA-N 498.561 0.653 0 10 JCAE O=C(CCN1C(=O)c2ccccc2C1=O)N[C@@H]1CCCN(C(=O)NCCN2CCOCC2)C1 585938605 QREHDCMBOZUWJK-QGZVFWFLSA-N 457.531 0.295 0 10 JCAE CNC(=O)c1cc(S(=O)(=O)NCCc2ccc(OCCN3CCN(C(C)=O)CC3)cc2)cn1C 590299084 DDRMGVILOJLKEG-UHFFFAOYSA-N 491.614 0.449 0 10 JCAE COc1ccc(I)c(NC(=O)C(=O)NCCCN2CCCS2(=O)=O)c1 608798494 MMDAOTRURJGQHW-UHFFFAOYSA-N 481.312 0.780 0 10 JCAE O=[P@](O)(Oc1c[nH]c2cc(Cl)c(Br)cc12)O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 685945297 NUGWPOIQOJOMKN-UCKQBZRPSA-N 488.611 0.266 0 10 JCAE CCCCN1C(=S)N(CN(CC)CC(=O)OC)[C@@H]2C=C(S(=O)(=O)N3CCOCC3)C=C[C@@H]21 728709619 UHCLLJQMARDBTC-RBUKOAKNSA-N 486.660 0.994 0 10 JCAE Cc1cc(=O)n(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)c2ccc(O)c(C(=O)O)c2)[nH]1 1073242909 IASDDSWJDBIHOI-UHFFFAOYSA-N 454.438 0.957 0 10 JCAE COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1 1136394047 DYKPAOTWELISMU-LPHOPBHVSA-N 457.508 0.813 0 10 JCAE COC(=O)[C@@H]1CN(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)C[C@H]1c1ccc(O)cc1 1143561844 GUZZTHDPUJZKCX-BHYGNILZSA-N 463.512 0.273 0 10 JCAE Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NC[C@@]1(O)CCS(=O)(=O)C1 1158213716 CREGEEVMUVZEOH-FQEVSTJZSA-N 452.554 0.753 0 10 JCAE CCN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2nc3ncc(CCO)cn3n2)CC1 1159432366 HJHFMXBYKZNYHX-IBGZPJMESA-N 451.531 0.164 0 10 JCAE CCOC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)N(C)C[C@@H](O)CN2CCOCC2)cc1F 1201327906 AYRNVIJYZJUREB-GOEBONIOSA-N 454.499 0.664 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1286836918 BGQJPRDIXFWAFZ-INIZCTEOSA-N 452.581 0.396 0 10 JCAE Cc1nn(C)c(C)c1CN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCCN1CCOCC1 1290541074 BPMOOUZXDSTXSL-INIZCTEOSA-N 468.628 0.597 0 10 JCAE C[C@H]1CCC[C@]1(O)Cn1c(C(=O)N2CCCC2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1291077355 AKFMZEUDAAWSFY-KKSFZXQISA-N 468.624 0.925 0 10 JCAE C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2Cc2cnnn2C)C[C@@H]1NC(=O)OC(C)(C)C 1291275861 ASHJTHIINVWUAX-ZBFHGGJFSA-N 459.555 0.927 0 10 JCAE CCc1nsc(N2CCCN(c3nnc(C(=O)N4CCCC4)n3CCC(=O)NC)CC2)n1 1293206132 DOUNFHNHEGNCPV-UHFFFAOYSA-N 461.596 0.781 0 10 JCAE O=C1CN(C(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)CCN1Cc1cccc(Cl)c1 1295049235 FRCPDYQATSQVHL-WBVHZDCISA-N 453.948 0.546 0 10 JCAE CO[C@H](C)c1nc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](CNC(C)=O)C2)cs1 1299522705 HDSCJODCLSBRMG-WQVCFCJDSA-N 463.564 0.783 0 10 JCAE COC[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCN(C)C(C)(C)C2)C1 1301321041 HZVIUDSWEXTAJS-ZWKOTPCHSA-N 454.641 0.679 0 10 JCAE COC[C@@H]1CN(c2nnc(-c3ccccn3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)C[C@H](C)O1 1301372918 BZMFJWKOJMVGHO-BBWFWOEESA-N 450.565 0.862 0 10 JCAE CS[C@@H]1CCCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)C1 1302676090 FONUZUJQSRKDRK-UONOGXRCSA-N 451.640 0.451 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(c2nnc(Cc3ccccc3F)n2CC(=O)N(C)C)CC1 1303572363 FMLGJGOHSOYKCZ-UHFFFAOYSA-N 496.609 0.973 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(CN3CCOCC3)CC2)n1C[C@@](C)(O)c1ccco1 1303835787 FBJWHUVUOAXJTP-VGOFRKELSA-N 496.634 0.938 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(COc2ccccc2F)n1CC1(O)CCS(=O)(=O)CC1 1305119757 BRVMQNUCVJPXBV-HNNXBMFYSA-N 481.550 0.603 0 10 JCAE CNS(=O)(=O)[C@H]1CCN(C(=O)Nc2cccc(S(=O)(=O)N3CCCN(C)CC3)c2)C1 1310259837 GMTOKGTVVWPYNM-KRWDZBQOSA-N 459.594 0.168 0 10 JCAE CCN(CC)C(=O)CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1313642376 FVKLYCQCJCHMEO-JKSUJKDBSA-N 469.612 0.348 0 10 JCAE CCN1CCN(C(=O)CC2CCN(c3nnc([C@H]4CCS(=O)(=O)C4)n3C[C@H](C)OC)CC2)CC1 1313923142 HYQYNNXUEBZSSZ-ICSRJNTNSA-N 496.678 0.986 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(S(C)(=O)=O)CC3)n2CCCS(C)(=O)=O)CCOC1 1314117858 CRCASMSZFHGWMD-SFHVURJKSA-N 464.610 0.378 0 10 JCAE CN(C)C1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@H](CC(N)=O)C2)CCCC1 1314658379 ALOVNJPPUAJYPR-QZTJIDSGSA-N 497.666 0.577 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCN2C[C@H](C)O[C@@H](C)C2)C1 1314984619 GFDLFUXCESRQJV-XLAORIBOSA-N 485.655 0.350 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCCN(C(=O)c2ccsc2)CC1 1315066286 BIGITDCRLNWKNO-OAHLLOKOSA-N 468.605 0.745 0 10 JCAE CNS(=O)(=O)CCn1c(COc2ccc(C)c(C)c2)nnc1N1CCN(S(C)(=O)=O)CC1 1315071370 FGTNSVZGUGADSZ-UHFFFAOYSA-N 486.620 0.105 0 10 JCAE CO[C@@H]1COCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H]([C@@H]2CCOC2)C1 1315730665 FNWWREOBUFWAFD-QXDIGNSFSA-N 457.597 0.803 0 10 JCAE CSC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@H](S(C)(=O)=O)C2)CC1 1316406050 DLFYTWKCSHKNRF-LSDHHAIUSA-N 493.677 0.520 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CCCC2)CC1 1360315222 FISDWZMBMVVMPY-QGZVFWFLSA-N 488.680 0.573 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@]3(OC(C)C)CCOC3)cc2)CC1 1439541693 BWVAHGMEKLSWFQ-OAQYLSRUSA-N 453.561 0.853 0 10 JCAE O=C(CN1CCC(c2ccncn2)CC1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1473546408 GBAOPYXTNHUNBQ-UHFFFAOYSA-N 459.572 0.993 0 10 JCAE COc1ccc(C(=O)N2CCC(NC(=O)NC[C@@]3(O)CCS(=O)(=O)C3)CC2)cc1OC 1477858912 DBOIGMMTBPEHMT-FQEVSTJZSA-N 455.533 0.157 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCS(=O)(=O)C2)C[C@@H](C(F)(F)F)O1 1494320626 CTZKKERSEAQREL-NDBYEHHHSA-N 451.471 0.820 0 10 JCAE CCCOc1ncccc1Cn1c(C(=O)N2CCCC2)nnc1N1CCN(S(C)(=O)=O)CC1 1501276611 HADKZIMWHUJKLN-UHFFFAOYSA-N 477.591 0.828 0 10 JCAE CCN(C)C(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CCOCC2)C[C@@H]1C 1501388924 BHRVFYCSANAXIW-JKSUJKDBSA-N 471.628 0.056 0 10 JCAE CCN1CCN([C@H](C)Cn2c(C(=O)N3CCCC3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)CC1 1502309567 HWRVXQJYHLHZGR-QZTJIDSGSA-N 467.640 0.163 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(COc3cccc(C)c3)n2C[C@@]2(O)CCO[C@H]2C)CC1 1502435479 DCVWFEKAWCFZKC-CYFREDJKSA-N 472.590 0.964 0 10 JCAE CC(C)(C)c1nnc(N2CC[C@@H](NC(=O)NC3CC3)C2)n1CC1(O)CCS(=O)(=O)CC1 1508496753 DUFXVDPMDRPHQH-OAHLLOKOSA-N 454.597 0.556 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(=O)N3CCCC3)CC2)n1C[C@@H](C1CC1)N(C)C 1509683419 FNHCGBBWFSYBEW-IBGZPJMESA-N 460.627 0.501 0 10 JCAE C[C@H]1N(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCCC2)CCOC1(C)C 1512576574 GPCYCFREXUJZPB-SJORKVTESA-N 456.613 0.711 0 10 JCAE CC[C@H](C)NC(=O)CCn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCN(C(C)=O)CC1 1513168957 DDHJMNGXDOOGFG-INIZCTEOSA-N 466.550 0.894 0 10 JCAE CCN(c1nnc(C(=O)N2CCCC2)n1C[C@@H]1CCCN1CCCO)[C@@H]1CCS(=O)(=O)C1 1515369974 GLYMOIIPOKPSON-ZWKOTPCHSA-N 468.624 0.374 0 10 JCAE 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C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(c3nnc([C@H]4CCC(=O)N4)n3CCC(=O)N(C)C)CC2)C1 1493199310 AIYAMKSWPLNUOB-GUDVDZBRSA-N 488.637 0.334 0 10 JCAE C[C@@H]1CC(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(=O)NC3CC3)CC2)C[C@@H](C)O1 1493311820 HSHLBDSEZXGEOB-BRWVUGGUSA-N 497.666 0.493 0 10 JCAE CC[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cnn(C)c2)CCS1 1499747709 FUJYETOORCETBS-HOTGVXAUSA-N 455.610 0.725 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(CCOC)[C@H](C)C3)n2C[C@]2(O)CCSC2)CCOC1 1502724616 CAXGOJXHTUZMDL-DUXKGJEZSA-N 455.625 0.955 0 10 JCAE CN(CCn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCNC(=O)C1)CC(F)(F)F 1503606867 AHCKNPIOKMOPSH-UHFFFAOYSA-N 450.429 0.351 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1C[C@@H]1CCCN1CCCO 1503711790 DGJNDHVWQUEALK-MSOLQXFVSA-N 496.616 0.857 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(Cc3cccnc3)nnc2N2CCN(C)C(=O)[C@@H]2C)c1 1503828523 HPTWIEXKTARJPA-INIZCTEOSA-N 469.571 0.887 0 10 JCAE CO[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)OC2(CCOCC2)C1 1503937365 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COC(=O)Cn1/c(=N\C(=O)C2CCN(S(C)(=O)=O)CC2)sc2cc3c(cc21)OCO3 101576660 OHEOCIIPUUBVAK-VHEBQXMUSA-N 455.514 0.703 0 10 JCAE CN(C)S(=O)(=O)c1ccc(C(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1 238883745 PRULLKQZIKSWRH-UHFFFAOYSA-N 455.562 0.207 0 10 JCAE NC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccc(Br)cc2)c2ccccc21 254865807 VGPZKQRNICXTLP-UHFFFAOYSA-N 458.272 0.531 0 10 JCAE CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1 504057417 MDQTWHNXRPHRNC-ZBAMRAGRSA-N 480.452 0.803 0 10 JCAE Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@@H]2C(=O)N(c3ccc(C(N)=O)cc3)C(=O)[C@@H]21 504693266 GXXAHZABQHWCBG-QSAPXVBZSA-N 495.923 0.938 0 10 JCAE biogenic CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)CC1 585198946 XWYOASTWMRDJRO-CYBMUJFWSA-N 458.587 0.689 0 10 JCAE Cn1ccnc1S(=O)(=O)C1CN(C(=O)CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1 585322979 QPYPCKRJRQMJJZ-UHFFFAOYSA-N 454.574 0.681 0 10 JCAE CNC(=O)CS(=O)(=O)C1CN(C(=O)c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)C1 585323214 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CC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cccnc2OCC(F)F)CC1 1286879059 CCLPAAYQVKHVGG-MRXNPFEDSA-N 484.529 0.936 0 10 JCAE CC(=O)NC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCCN2CCCO)CC1 1286917189 GQFSAJAVXNLQCZ-IEBWSBKVSA-N 468.624 0.132 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC3(CC2)COC(=O)N3)n1C[C@@H]1CCCCS1(=O)=O 1288115871 HCTBCIXKPMROOU-AWEZNQCLSA-N 454.553 0.462 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(=O)Nc3ccccc3)CC2)n1C[C@H]1COCCO1 1288159686 HWFZCKUYYZPKRY-IBGZPJMESA-N 471.562 0.592 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H]2CCCCO2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1288272012 DTZGXOJQADLUID-OWCLPIDISA-N 456.569 0.782 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](N3CCCS3(=O)=O)C2)n1C[C@H]1CCSC1 1288843280 HTIRUPABLQZKSN-ARFHVFGLSA-N 492.693 0.646 0 10 JCAE CCN(C1CCN(c2nnc([C@@H]3CCOC3)n2Cc2cnn(CCOC)c2)CC1)S(C)(=O)=O 1295272341 BUISZLVCRFGFAE-GOSISDBHSA-N 481.623 0.924 0 10 JCAE CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNS(=O)(=O)c2ccccc2)C[C@H]1C 1296142586 DNODYVRVXQWIPA-IAGOWNOFSA-N 499.663 0.397 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CCN(c3cnccn3)CC2)CC1 1296183870 HMLOAFDUIQHNBI-FQEVSTJZSA-N 484.653 0.807 0 10 JCAE CCOCc1nnc(N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)n1CCCn1cccn1 1297229447 AWWOUCLGJMXYHF-SFHVURJKSA-N 467.596 0.732 0 10 JCAE CCN(CC(N)=O)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 1297482659 CIOCKTLITVYNEK-UHFFFAOYSA-N 452.577 0.757 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc(C(=O)NC(C)C)n2Cc2nnc(C)s2)CC1 1297716955 DAFURKMTSGBCLW-UHFFFAOYSA-N 470.625 0.875 0 10 JCAE CCS(=O)(=O)NCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCCC2(CCCC2)C1 1297769593 CEVLBRQGBVOISP-OAHLLOKOSA-N 462.642 0.988 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)C(C)(C)C)C[C@@H](C)O1 1301388302 AUANSCXJUXCYGU-OAGGEKHMSA-N 457.597 0.583 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC[C@@H]2CCCCO2)CC1 1301736423 GGVSRWXDBFTGHV-RBUKOAKNSA-N 484.623 0.629 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(=O)N4CCCC4)n3CCNC(=O)C(C)C)C[C@H]2C)CC1 1301768329 UMGFRKJWLHNJPA-QUCCMNQESA-N 488.637 0.275 0 10 JCAE CS[C@H]1CCCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)NC(C)C)C1 1302664528 GATDFCQMFXPTIM-GJZGRUSLSA-N 482.698 0.938 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@@H](CN3CCOCC3)C2)n1CCCS(C)(=O)=O 1303397180 CVJGUVVHYNRVPG-KRWDZBQOSA-N 456.613 0.400 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](C3CCOCC3)C2)n1CCCS(C)(=O)=O 1303833164 FAHSBLQPHOZVJM-GDBMZVCRSA-N 463.626 0.576 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)C2)n1Cc1nc2cccc(Cl)c2n1C 1303859004 HFNFGYYGJYYLLZ-GFCCVEGCSA-N 480.982 0.755 0 10 JCAE CCC(C)(C)Cn1c(C(=O)NC(C)C)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1305275013 BMCBBEPTFZQUJR-UHFFFAOYSA-N 461.571 0.319 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCc1cccc(C)n1 1306251024 GRVMLSVUBCWKAM-RBUKOAKNSA-N 491.618 0.662 0 10 JCAE CNS(=O)(=O)[C@H]1CCN([C@@H](C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1 1307596528 CQDKHZCRTKQPFV-AAEUAGOBSA-N 452.986 0.541 0 10 JCAE C[C@H]1CO[C@H](C)CN1CCNC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 1311443438 BBHCAOXIRLREAV-ZWKOTPCHSA-N 454.593 0.757 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc(C(=O)NCc3ccc(Cl)cc3)n2CCS(=O)(=O)NC)C1 1314961919 FJGUKWIQZHKPLU-FQEVSTJZSA-N 498.009 0.373 0 10 JCAE COCc1nc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)C[C@@H]2CCN(C(C)=O)C2)cs1 1315869879 CUUVGPJLNIBCGZ-ZFWWWQNUSA-N 485.636 0.844 0 10 JCAE C[C@H](C(=O)NC1CC1)N1CCN(c2nnc(C(C)(C)C)n2CCN2CCCS2(=O)=O)CC1 1359477567 ACDREBKUUQMBOH-MRXNPFEDSA-N 467.640 0.400 0 10 JCAE CC(C)CN1C[C@H]2CN(c3nnc(C(=O)NC(C)C)n3CCCn3ccnn3)CCN2C1=O 1360005849 DUHGWAHHMIPWOF-QGZVFWFLSA-N 458.571 0.680 0 10 JCAE C[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(O)CCOCC2)CCN1CC(F)(F)F 1360707311 BNBVQQPFKYDGAF-UONOGXRCSA-N 484.545 0.503 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(CC3CC3)CC2)n1C[C@@](C)(O)c1ccco1 1360708959 GYCDPPMQONPGFF-FOIQADDNSA-N 452.581 0.921 0 10 JCAE COC(=O)[C@@H]1C[C@H](C(=O)OC)CCN1C(=O)c1ccc(S(=O)(=O)CC(=O)N(C)C)cc1 1435646696 FDMGGNIWZQKLFA-ZBFHGGJFSA-N 454.501 0.115 0 10 JCAE C[C@@H]1CN(C(=O)Cn2cc(NC(=O)N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)cn2)C[C@@H](C)O1 1476234656 FWIJKURYYIKXEX-MUIFIZLQSA-N 456.569 0.501 0 10 JCAE Cc1ccccc1-c1nnc(N2CCC[C@@H](CNS(C)(=O)=O)C2)n1CCS(=O)(=O)N(C)C 1492565281 BPCCSCWMBHJWGM-KRWDZBQOSA-N 484.648 0.911 0 10 JCAE Cc1csc([C@H](C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)NC[C@H]3C2)n1 1492636270 AWTWFVZGQHRAPW-XBFCOCLRSA-N 468.609 0.671 0 10 JCAE C[C@@H]1CCC[C@H](N(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(C(N)=O)CCOCC2)C1 1493541953 HQNAKXRBSOSEAP-SQNIBIBYSA-N 498.650 0.908 0 10 JCAE CCN(C[C@@H](O)c1ccc(C)cc1)c1nnc(C(=O)NC(C)C)n1C[C@]1(O)CCS(=O)(=O)C1 1501725567 FTKAFJUFOPHRIN-XMSQKQJNSA-N 479.603 0.834 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H]3CCOC3)n2Cc2ccccc2S(=O)(=O)N(C)C)CCO1 1503777256 GOTMWFDEDGQZKV-IRXDYDNUSA-N 478.575 0.032 0 10 JCAE COCCN1C[C@@H](Cn2c(C(=O)NCc3ccc(Cl)cc3)nnc2N2CCNC(=O)C2)CC1=O 1504901061 DHTBPLRYTXAMCY-INIZCTEOSA-N 489.964 0.293 0 10 JCAE CS(=O)(=O)[C@@H]1CCCN(c2nnc(Cc3cccnc3)n2CC2(C(N)=O)CCOCC2)C1 1505128786 FMOQOKASICSTDT-QGZVFWFLSA-N 462.576 0.559 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@H]3CCCOC3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1508176344 FONKBUPTYSGASX-KRWDZBQOSA-N 469.608 0.559 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCNC(=O)c2occc2C)[C@@H](C)C1 1508253697 OMBDHLBQCIFBJM-WMZOPIPTSA-N 492.602 0.959 0 10 JCAE C[C@@H]([C@@H](C)N(C)c1nnc(-c2cccnc2)n1CCC(=O)N1CCOCC1)S(C)(=O)=O 1508431966 GLOJBPOYALOIAE-CVEARBPZSA-N 450.565 0.847 0 10 JCAE CC(C)NC(=O)Cn1c([C@H]2CCCCO2)nnc1N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1 1509752815 CSHNOJGFSIDPQY-LJQANCHMSA-N 489.621 0.985 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(O)(C(F)(F)F)CC2)n1Cc1nnc2n1CCC2 1510191029 FGOODLQGPXFIPK-LLVKDONJSA-N 478.501 0.368 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ccc(C(N)=O)cc3)CC2)n1CCc1ccncc1 1510216700 DAGORPYHMAYZEF-QGZVFWFLSA-N 498.613 0.952 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](Cn3cccn3)C2)n1C[C@H]1CCCS1 1510228757 HQFGPPQTABQMHC-ARFHVFGLSA-N 455.610 0.886 0 10 JCAE 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BSNLIEYWPFABPF-UHFFFAOYSA-N 469.590 0.794 0 10 JCAE CN1CC[C@](O)(Cn2c(CN3CCCC3=O)nnc2N2CCC[C@H](NC(=O)C(C)(C)C)C2)C1 1696877633 APNGZECVAJATTK-GAJHUEQPSA-N 461.611 0.598 0 10 JCAE COC[C@H]1CN(c2nnc(-c3ccccc3OC)n2CC2(O)CCS(=O)(=O)CC2)CCO1 1697893468 CHDUGWIRTRMXDN-MRXNPFEDSA-N 466.560 0.745 0 10 JCAE CC(C)[C@@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(C(N)=O)CC1)N1CCOCC1 1706260235 DMKZJIUOOLOFMD-ZWKOTPCHSA-N 468.624 0.239 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)OC[C@H]3C2)n1CCc1ccccc1F 1706888757 AARKOMOGULHKHT-DZGCQCFKSA-N 452.512 0.911 0 10 JCAE C[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNS(=O)(=O)c2ccccc2)CCS1 1708164617 FUUPOXGHSULKGY-GJZGRUSLSA-N 488.661 0.809 0 10 JCAE CCC(C)(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(NS(C)(=O)=O)CC1 1708303531 GIIQGQHCOWTMKX-CYBMUJFWSA-N 450.631 0.843 0 10 JCAE CCc1nnc(N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)n1C[C@@H](C)N1CCOCC1 1709069875 BOHWBWFSTMNGHI-QGZVFWFLSA-N 461.611 0.502 0 10 JCAE CCC[C@@](C)(O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N(C)CCNS(C)(=O)=O 1709444349 CQXFTBRAHIRUMC-OAQYLSRUSA-N 477.591 0.729 0 10 JCAE CCCN1CCC(N(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1709773726 GRKNBCSANIQZJC-CVEARBPZSA-N 476.669 0.634 0 10 JCAE CCN(CC)C(=O)CCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@]2(CCO[C@H]2C)C1 1709991684 BZNBHEUHEAJIHY-FIKGOQFSSA-N 486.639 0.921 0 10 JCAE CCNC(=O)N1CCN(c2nnc(-c3ccccn3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1710337426 AQLFYZUDEZAWAZ-MRXNPFEDSA-N 462.580 0.616 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C[C@H]4CCOC4)CC3)n2CCCC(=O)N(C)C)CCOC1 1710480746 CYBPMBKSPHWLMC-AUSIDOKSSA-N 464.611 0.957 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2COc3ccccc3O2)nnc1N1CCN(C(C)=O)CC1 1710900860 BAFPVIBFIPLAEP-GOSISDBHSA-N 464.548 0.398 0 10 JCAE CCS(=O)(=O)NCCn1c(COc2cccc(C)c2)nnc1N1CCN(C(=O)OC)CC1 1710902992 FECUGBRNPZQNCW-UHFFFAOYSA-N 466.564 0.993 0 10 JCAE CN(C)CC(C)(C)Cn1c(CN2CCCC2=O)nnc1N1CCC[C@H](N2CCCS2(=O)=O)C1 1711010873 AJNKRLKBFZICAZ-SFHVURJKSA-N 481.667 0.993 0 10 JCAE CN(CC(C)(C)CN1CCOCC1)c1nnc(CN2CCCC2=O)n1CC1(O)CCOCC1 1711060541 HNFNMIFXSZDCRG-UHFFFAOYSA-N 464.611 0.737 0 10 JCAE CNC(=O)CCn1c(CNC(=O)c2cccs2)nnc1N1CCN(C(=O)c2ccco2)CC1 1711404156 FEAWWHUOLDZEPO-UHFFFAOYSA-N 471.543 0.961 0 10 JCAE CC(=O)N1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CCNC(=O)c2cc[nH]n2)[C@@H](C)C1 1722779976 CHGBCFWBCBDNJN-AOMKIAJQSA-N 474.566 0.529 0 10 JCAE CC(C)(O)CCn1c(CCc2ccccc2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1723036845 BEOCCAFDOHCCKK-UHFFFAOYSA-N 453.551 0.560 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(N3CCNC3=O)CC2)n1CCC1(O)CCC1 1723928001 CQXPEWOOQQRDRE-CQSZACIVSA-N 455.585 0.187 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1C[C@@H]1COc2ccccc21 1723952090 GOEFMIRDXITSDL-DLBZAZTESA-N 491.618 0.275 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCCCO2)CC1 1728242099 BHHAOUCVYDNFET-RDJZCZTQSA-N 492.668 0.756 0 10 JCAE CCOCC(C)(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](S(C)(=O)=O)C1 1728957268 HBWYRNHDCUNECZ-KBPBESRZSA-N 451.615 0.574 0 10 JCAE CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](C(C)C)C1 1729206261 DCNWJYFLNHFHJJ-IAGOWNOFSA-N 477.653 0.918 0 10 JCAE CN(CCn1c([C@H]2CCOC2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1)CC(F)(F)F 1729533251 BJDRBXZGQNPHKW-AWEZNQCLSA-N 456.473 0.863 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2ccc(F)cc2)nnc1N1CCc2nn(C)c(=O)cc2C1 1729742187 CWXWUYNBHSJSJJ-UHFFFAOYSA-N 461.523 0.214 0 10 JCAE COc1cccc(CC(=O)N2CCN(c3nnc(C(=O)N4CCCC4)n3CC(=O)N(C)C)CC2)c1 1730238793 DKQCZDDGDCYFAS-UHFFFAOYSA-N 483.573 0.502 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc(C3CC3)n2CCS(=O)(=O)N2CCSCC2)C1 1741016332 CTKRJQRMIZBAKH-INIZCTEOSA-N 456.638 0.839 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(Cc4ccccn4)n3CC(=O)N(C)C)C[C@H]2C)CC1 1741039308 NDEJVCKNADLWKL-WIYYLYMNSA-N 468.606 0.731 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H](CN3CCOCC3)C2)n1C[C@H](C)N1CCOCC1 1741671275 CQOYXMOEXQXJFU-VQTJNVASSA-N 463.627 0.686 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H](C)CS(C)(=O)=O)n1C[C@H]1CCCSC1 1741903550 ADIXKZZEZKJETA-HZSPNIEDSA-N 453.656 0.901 0 10 JCAE CCN(C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2CCOCC2)CC1)S(C)(=O)=O 1746008962 GXKUSQQJNRQIKM-KRWDZBQOSA-N 454.597 0.906 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc(-c2c[nH]c3ccccc23)n1CCNS(C)(=O)=O 1747406268 DPQQYUVMIYLPLB-UHFFFAOYSA-N 454.578 0.847 0 10 JCAE CN(C)C(=O)CCn1c(COc2ccccc2F)nnc1N1CCN(S(C)(=O)=O)CC1 1747538093 FMKYLQLDRPTGJU-UHFFFAOYSA-N 454.528 0.556 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(-c3cnn(C)c3)n2Cc2cccnc2OCC(F)F)CC1 1747545276 FVMQTZSGXJYHRQ-UHFFFAOYSA-N 489.531 0.976 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@@H]2CCCCO2)nnc1N1CCN(C(=O)c2ccco2)CC1 1747606621 GWPPWLZFKHAKLB-INIZCTEOSA-N 466.564 0.967 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[C@@]2(O)C[C@H]3CC[C@H]2C3)C1 1748165543 DEQLTDSRBVHIEG-BWRRFVNYSA-N 468.624 0.792 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@@H]3CCO[C@H]3C(C)(C)C)n2CC(=O)NCC(F)F)CCO1 1748219242 DCGTVJUCQSHXMJ-XJKCOSOUSA-N 458.510 0.529 0 10 JCAE CNC(=O)CCn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1C[C@H](C)O[C@H](C)C1 1748268803 HGCVFCZCEWIQRO-GASCZTMLSA-N 450.565 0.945 0 10 JCAE CNS(=O)(=O)CCn1c(CCc2ccc(OC)cc2)nnc1N1CCN(c2ncccn2)CC1 1748296882 HNOMDYADJKVJJV-UHFFFAOYSA-N 486.602 0.738 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC(CO)CC3)n2C[C@H]2CSCCS2)C1 1750209126 AHEWUAAYEAXGTC-JKSUJKDBSA-N 477.678 0.668 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@]3(C2)OCc2ccccc23)n1CCS(=O)(=O)N(C)C 1751218542 FMQSQGNLGBMFAU-YWZLYKJASA-N 498.631 0.416 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)N3CCCC3)CC2)n1CCNC(=O)C(C)(C)C 1761496105 DYQZJICPOAOMLH-MRXNPFEDSA-N 498.654 0.388 0 10 JCAE Cc1ccc(C(=O)NCCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(C)C(=O)C2)cc1F 1761708882 BHPRPWVWBVOVFX-MRXNPFEDSA-N 478.550 0.336 0 10 JCAE CC[C@@H](C)c1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1C[C@H]1CCS(=O)(=O)C1 1763725365 AFQNGONZTNVJBT-QZTJIDSGSA-N 468.624 0.207 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(C(=O)NC(CC)CC)n2Cc2ccc(C)n(C)c2=O)C1 1767245488 AOCTXCJJMQUPGU-GOSISDBHSA-N 493.634 0.770 0 10 JCAE Cn1cc(-c2nnc(N(CCO)CCc3ccccc3)n2CCN2CCCS2(=O)=O)cn1 1767450494 DUEXTMICXRKYJJ-UHFFFAOYSA-N 459.576 0.756 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)SC)C1 1767661922 FHDNGGTZOVNABZ-ZNMIVQPWSA-N 460.626 0.325 0 10 JCAE COc1cccc(-c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2Cc2ccc(C(N)=O)nc2)c1 1768807240 HUVBSBBUIQVZKE-UHFFFAOYSA-N 478.557 0.706 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCOc2ccccc2)C1 1769152640 DFWAYTKFUXBITI-FOIQADDNSA-N 450.565 0.930 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(-c3cnccn3)n2CCn2cc(Br)cn2)CCO1 1769246584 BVBZJLPNRSQVBX-CQSZACIVSA-N 462.312 0.346 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(COc3cccc(C)c3)n2CC2(S(C)(=O)=O)CC2)CCO1 1769257855 AQOZAVQZXIWOLO-QGZVFWFLSA-N 463.560 0.694 0 10 JCAE COC(=O)N1CCC(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](CNC(C)=O)C2)CC1 1769462177 AQFOIYAGEXMIBR-DLBZAZTESA-N 463.539 0.049 0 10 JCAE CO[C@@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCC[C@H](n2cnc(C(N)=O)n2)C1)C(C)C 1769612992 CFJYEXPQNIWOSZ-HOTGVXAUSA-N 459.555 0.717 0 10 JCAE COc1ccc(OCCn2c(CN3CCCC3=O)nnc2N2CCO[C@H](CNC(C)=O)C2)cc1 1770297238 APEXQTOOILQMKY-HXUWFJFHSA-N 472.546 0.829 0 10 JCAE COC(=O)N(c1ccccc1)[C@@H](CC(C)C)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O 1857523213 ZCSLVEMDAGHTDD-FKKBTLCVSA-N 485.559 0.891 0 10 JCAE Cc1ccc(S(=O)(=O)N(C)C[C@H](O)CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1C 1858030189 WVAQCEJCEIPKDT-MRXNPFEDSA-N 459.524 0.697 0 10 JCAE CN1CCN(C(=O)[C@@H](NS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)c2ccccc2)CC1 1858077194 HEGUUBMYYBLEDJ-FQEVSTJZSA-N 470.551 0.717 0 10 JCAE NS(=O)(=O)c1ccc(CNC(=O)CNC(=O)c2ccc(NC(=O)[C@H]3CCCO3)cc2)cc1 1859328715 ZMTMHLLLRDZUCU-GOSISDBHSA-N 460.512 0.498 0 10 JCAE COC(=O)[C@@H]1CCCN1C(=O)CCc1nnc(NS(=O)(=O)c2ccc(F)cc2)nc1O 1860889791 ZYVMLJDWBYJUBF-AWEZNQCLSA-N 453.452 0.614 0 10 JCAE NC(=O)CC[C@@H](NC(=O)c1ccc2nc(-c3ccccc3O)[nH]c2c1)C(=O)NCCN1CCOCC1 1860960227 QNZAOFAXQCKYDX-LJQANCHMSA-N 494.552 0.748 0 10 JCAE NC(=O)C[C@H](NC(=O)CCc1ccc(Br)cc1)C(=O)NCCCN1CCOCC1 1861106767 RYEMJAWDPYIYML-KRWDZBQOSA-N 469.380 0.580 0 10 JCAE Cc1ccc(Cn2cc(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn3ccnc3)ccc2=O)cc1 1861272803 CZMXMZDRVMCQFM-FQEVSTJZSA-N 464.526 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CCS(=O)(=O)NCCn1c(-c2ccc(C)o2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1297776637 BUYAGQHIOJYYJG-UHFFFAOYSA-N 479.607 0.530 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(CN3CCCC3=O)n2Cc2cccc(CO)c2)CC1 1298017079 HJQYRBVSJOPJAS-UHFFFAOYSA-N 455.563 0.151 0 10 JCAE CN(CCC1CC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOCC1 1298638891 AFTYSGNEYHRMQZ-GOSISDBHSA-N 456.613 0.570 0 10 JCAE COC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)SC)CC1 1299388520 ATFAECAXSQWGET-ZFWWWQNUSA-N 461.610 0.752 0 10 JCAE COc1ccccc1-c1nnc(N2CCN(c3cnn(C)c3)C(=O)C2)n1CC(=O)NCC(F)F 1300510058 DTMUIEXEIGRTKC-UHFFFAOYSA-N 474.472 0.922 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@]3(OC(C)C)CCOC3)n2C[C@@]2(O)CCN(C)C2)C1 1301649292 UTBYLKYXSYEKBZ-UEVCKROQSA-N 464.611 0.690 0 10 JCAE CO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C(C)C)N2CCCC2)C1 1302375132 BWGLHEOLWOPCKS-CEXWTWQISA-N 470.640 0.957 0 10 JCAE CS(=O)(=O)N1CCN(c2nnc(CNC(=O)c3cccs3)n2C[C@@H]2CCCCO2)CC1 1302477236 DUQGTBXBDWXIOX-HNNXBMFYSA-N 468.605 0.920 0 10 JCAE COC(=O)c1cc(F)cc(S(=O)(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1 1309059950 GBEBODONXGLEKI-UHFFFAOYSA-N 457.505 0.771 0 10 JCAE CC(=O)N1CCN(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)OC2CCCC2)CC1 1359400204 DRWRJTCMZDFQPR-OAHLLOKOSA-N 457.601 0.363 0 10 JCAE CC(=O)NCC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cnn(C)c2C)CC1 1359439755 CHPCSKGESMRVCE-ZDUSSCGKSA-N 452.585 0.331 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCCO1 1360621486 ATMUUDTWAQVHIL-OAGGEKHMSA-N 479.625 0.049 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NCCO[C@@H]3CCCCO3)ccc2F)CC1 1450526327 ZCRRRKMXUKOUCS-LJQANCHMSA-N 457.524 0.952 0 10 JCAE C[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)[C@@H]1CN(C)CCN1C 1457657575 GHEXNCRLLDBUNN-JXFKEZNVSA-N 453.609 0.138 0 10 JCAE C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCN(C(=O)Cc2ccccc2)CC1 1460042747 ARIWAQSTSCXSJJ-GOSISDBHSA-N 458.584 0.768 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)NCC(=O)N2C[C@@H](C(F)(F)F)[C@H](S(C)(=O)=O)C2)c1 1470091017 FAJVLZVNKBLVPP-ZIAGYGMSSA-N 456.464 0.601 0 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490.653 0.712 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H](COC)OC)CC1 1501788458 HIHSYILCOZPHRZ-QGZVFWFLSA-N 451.572 0.759 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3ccccn3)n2CCC(=O)N2CCOCC2)C1 1502471663 FORDESCLROAVLB-INIZCTEOSA-N 463.564 0.107 0 10 JCAE CN(C)S(=O)(=O)CCn1c(-c2cccn2C)nnc1N1CCC(CN2CCOCC2)CC1 1503405975 APLHMDONVMSWNN-UHFFFAOYSA-N 465.624 0.724 0 10 JCAE COCCN1CCN(c2nnc(C3CCN(C(=O)OC(C)(C)C)CC3)n2CC(=O)N(C)C)CC1=O 1504918584 GDANIQLQFAOKBT-UHFFFAOYSA-N 493.609 0.776 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2C[C@@]2(O)CCOC2)CC1 1508177392 PLNAJLYDYAVWML-FCHUYYIVSA-N 451.568 0.917 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCc2nnc(C)s2)CC1 1508236869 OLRBNVSWBUXWQZ-GFCCVEGCSA-N 456.598 0.350 0 10 JCAE CC(C)(O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H]2OCCC[C@H]2C1 1508727519 CIVYVLKPDIZNMW-BBWFWOEESA-N 457.597 0.777 0 10 JCAE CC(C)[C@H](Cn1c(CN2CCCC2=O)nnc1N1CCCN(S(C)(=O)=O)CC1)N1CCOCC1 1508871341 CHJALURLHJOPBB-IBGZPJMESA-N 497.666 0.229 0 10 JCAE CC(C)Cc1nnc(N2CCN(C[C@H](O)c3ccccc3)CC2)n1C[C@]1(O)CCS(=O)(=O)C1 1509222733 DOBUFVFNVZVNQF-NZQKXSOJSA-N 477.631 0.882 0 10 JCAE CCN(CC1CCC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C1CC1 1515659375 BIFLWVJNFXIHCM-KRWDZBQOSA-N 454.597 0.764 0 10 JCAE CCN1CCN(CCCn2c(CN3CCCC3=O)nnc2N2CCC(CC(=O)NC)CC2)CC1 1515946124 FDTMPFVIBCXDTP-UHFFFAOYSA-N 474.654 0.781 0 10 JCAE CCOC(=O)N[C@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCN(CC)S(C)(=O)=O)C1 1516073923 HGEOGFGBRHFRTF-HOTGVXAUSA-N 485.611 0.616 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC(C(=O)N2CCC(C)CC2)CC1 1517628262 GVAKZFOMCVVFNZ-QGZVFWFLSA-N 481.623 0.253 0 10 JCAE CS(=O)(=O)NC1CCN(c2nnc(CN3CCCC3=O)n2CC[C@@H]2CCCCO2)CC1 1519577178 AFHYKXHXHQMBMI-KRWDZBQOSA-N 454.597 0.878 0 10 JCAE CC[C@@H](C)[C@H](NC(=O)Cn1nc(-c2ccccc2)ccc1=O)C(=O)NCCN1CCOCC1 1526760346 AXBXFJDIBFGGHS-JPYJTQIMSA-N 455.559 0.890 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NC(C)(C)c3cn(C)nn3)ccc2F)CC1 1529553067 GMABNEWUIVUAFX-UHFFFAOYSA-N 452.512 0.472 0 10 JCAE Cn1c(=O)c2cc(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)cnc2n(C)c1=O 1534391263 CRPXIPFBIDGQEE-UHFFFAOYSA-N 456.934 0.838 0 10 JCAE CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CN(Cc3cncnc3)C[C@H]21 1534612079 FXOSGZCFGHREOC-VWPQPMDRSA-N 499.597 0.094 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](S(C)(=O)=O)C2)n1C[C@@](C)(O)c1ccccc1 1541929926 BJIQBYGBWKMMAL-URLQWDBASA-N 471.605 0.419 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCN(S(C)(=O)=O)CC2)n1C[C@@H]1CCOC[C@H]1C 1541939925 HEWGGIZOJVMKSE-PMPSAXMXSA-N 478.641 0.033 0 10 JCAE Cc1cc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)n(C)n1 1542999548 FCABJZNKVWFHOD-HOCLYGCPSA-N 450.569 0.085 0 10 JCAE CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NC[C@H](O)c1cnn(C)c1 1545528947 ADUMFUORRODBIV-LPHOPBHVSA-N 452.533 0.734 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(OC)CCOC2)CCS1 1546749476 AZIINRPLKMOMND-MDZRGWNJSA-N 475.637 0.748 0 10 JCAE CCCC(=O)NC1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1546822816 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JCAE CN1CCN([C@]2(C(=O)O)COC[C@H]2NC(=O)OC(C)(C)C)[C@H](CNC(=O)C(F)(F)F)C1 2326345519 IRGSPDMDMVKXMT-PSTGCABASA-N 454.446 0.028 0 10 JCAE COCCN(CCOC)c1nc(NC(=O)C=Cc2ccco2)n([C@@H]2CCS(=O)(=O)C2)n1 2332076130 ZIALMUXLWLLHQI-OAHLLOKOSA-N 453.521 0.982 0 10 JCAE CC(C)(C)OC(=O)NCc1cn(CCN[C@]2(C(=O)O)COC[C@@H]2NC(=O)OC(C)(C)C)nn1 2350362945 HDWQWJMOJKIJFB-VBKZILBWSA-N 470.527 0.639 0 10 JCAE CC1(NC(=O)OC(C)(C)C)CC(C(=O)O)(N2C[C@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C2)C1 2350409231 HXXXQOYHZINVSK-BASMTZLZSA-N 466.457 0.741 0 10 JCAE Cn1ncc(I)c1CNC(=O)C1(S(C)(=O)=O)CN(C(=O)OC(C)(C)C)C1 2351772745 DENSFSZAHHHGBI-UHFFFAOYSA-N 498.343 0.675 0 10 JCAE CC(C)(C)OC(=O)N1CC(N[C@@]2(C(=O)O)CCCOC23CN(C(=O)OC(C)(C)C)C3)(C(N)=O)C1 2377834509 UWVOXDHDIKGCMO-JOCHJYFZSA-N 484.550 0.674 0 10 JCAE CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@H]1C(=O)NCCN1CCCCC1 15775815 NMJPTRYGHHHUQT-NRFANRHFSA-N 464.588 0.587 0 10 JCAE Cc1n[nH]c(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(F)c(-c3nnn[nH]3)c2)CC1 238872518 NGDSASCBSNEEQV-UHFFFAOYSA-N 484.539 0.431 0 10 JCAE CCOC(=O)C1=C(N)C(C(=O)OCC)=c2sc(=Cc3cccnc3)c(=O)n2[C@@H]1c1cccnc1 254512858 AOXWWNWKFLGLST-HXUWFJFHSA-N 478.530 0.621 0 10 JCAE C[C@H](NC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12)C(=O)NCc1ccccc1 504649105 KLVZNEFRJJREIJ-KFJZWXPZSA-N 491.541 0.320 0 10 JCAE biogenic CCN(CC)S(=O)(=O)N1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)CC1 749115820 BTQWIVCEKUZGPC-OAHLLOKOSA-N 464.635 0.632 0 10 JCAE COc1ccccc1[C@H](C)NC(=O)[C@H](C)OC(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 914650895 CMWBXANLUZGUGW-VGWMRTNUSA-N 452.529 0.840 0 10 JCAE CCCCN1C(=O)[C@@H]2[C@H](c3ccc4c(c3)OCCO4)N[C@](CCCNC(N)=O)(C(=O)O)[C@@H]2C1=O 1088616163 ITWSIKWIPBBFEH-ORQYLMBXSA-N 474.514 0.775 0 10 JCAE COC(=O)[C@H]1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@@H](C(=O)OC)C1 1127456288 AWYCNNGIDRVZGQ-DOTOQJQBSA-N 454.501 0.274 0 10 JCAE CC(=O)N1CCC(N(Cc2cncs2)C(=O)c2cnn3c2S(=O)(=O)N(C)CC3)CC1 1159307728 CSRWVHXQESFJIF-UHFFFAOYSA-N 452.562 0.627 0 10 JCAE CNS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCCN(Cc3ccccn3)C2=O)cc1C 1188568536 CHMOMPJMZPLQJF-QGZVFWFLSA-N 452.558 0.768 0 10 JCAE O=C(NCCn1cc(Br)cn1)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1228040007 CTSJZNWCWWAQRC-CQSZACIVSA-N 450.359 0.482 0 10 JCAE CC(=O)N1CCC(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCn3nc(C)nc3C2)CC1 1286850794 HTITWCAUIZKHQD-CYBMUJFWSA-N 465.584 0.067 0 10 JCAE Cc1cc(NC(=O)CN2CCN(c3nnc(C)n3C[C@H]3CCCS(=O)(=O)C3)CC2)no1 1289434434 CITOJSMFRBXJEB-MRXNPFEDSA-N 451.553 0.468 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc(CN2CCCC2=O)n1Cc1ccc(C[S@@](C)=O)cc1 1290984871 BSUDNRDFVAKOPV-HEJPQYQCSA-N 458.588 0.994 0 10 JCAE CCn1cc(CN(C)c2nnc([C@@H]3CCC(=O)N3)n2CC2(O)CCS(=O)(=O)CC2)cn1 1295914421 HUABWZPLSPDLNQ-HNNXBMFYSA-N 451.553 0.022 0 10 JCAE CC(C)c1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC[C@H](S(C)(=O)=O)C2)cc1 1296066980 BGRYGOYRGFWNIX-NEWSRXKRSA-N 458.602 0.970 0 10 JCAE CCN1CCN(CCCn2c(CC3CC3)nnc2N2CCCN(S(C)(=O)=O)CC2)CC1 1296209999 CFIHEYBNASHLOP-UHFFFAOYSA-N 453.657 0.730 0 10 JCAE COC[C@@H](CNC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)OC 1296252823 BNVUJLJHWXOZND-CYBMUJFWSA-N 451.339 0.861 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(Cc3ccncc3)n2CCN2CCOC[C@H]2C)C1 1296336274 AYZHOVSZNIHGDG-MJGOQNOKSA-N 463.608 0.503 0 10 JCAE C[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C[C@@H](CO)O1 1296470614 HDDADUOLWBSUND-WBVHZDCISA-N 454.545 0.857 0 10 JCAE CCO[C@@]1(c2nnc(N3CCc4nn(C)c(=O)cc4C3)n2CCC(=O)NC(C)C)CCOC1 1296615565 AXTVVEZBIROLCZ-QFIPXVFZSA-N 459.551 0.501 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3cnn(C)c3)n2CC2CN(C(=O)OC(C)(C)C)C2)CCO1 1299139005 BKMXELCGCORDGS-INIZCTEOSA-N 460.539 0.497 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cccc(COC)c2)CC1 1299268620 FPCGAGZXHGEVBN-HNNXBMFYSA-N 465.580 0.544 0 10 JCAE CNC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2CCn2cc(Br)cn2)CC1 1299269000 HDEXKLUNDCVBHU-UHFFFAOYSA-N 468.360 0.537 0 10 JCAE CNS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1C[C@@H](C(F)(F)F)O[C@H](C)C1 1299316399 BLXJURWWXIJXLO-NEPJUHHUSA-N 454.475 0.106 0 10 JCAE COC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N(C)Cc2ccccc2)CC1 1299443124 AXLGPMAXYICRSD-SFHVURJKSA-N 490.586 0.727 0 10 JCAE COC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2noc3c2CCCC3)CCO1 1301351798 DCOQFOCXYOQGMA-KBPBESRZSA-N 454.553 0.655 0 10 JCAE COCC[C@](C)(O)Cn1c([C@H]2CCOC2)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1301447745 DBFWWFRVLQQHSX-JLHGSKIFSA-N 450.584 0.359 0 10 JCAE CS(=O)(=O)NCCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](CNC(=O)c2ccccc2)C1 1302495658 HYYFRRRYLSUFOP-SJLPKXTDSA-N 489.602 0.425 0 10 JCAE CC(C)OCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1303563319 IATQHVGNLATMMS-ZWKOTPCHSA-N 468.624 0.348 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncc(F)cn3)CC2)n1C[C@H]1CCCOC1 1303862052 HOLCMZUQBCMFRC-HUUCEWRRSA-N 468.559 0.571 0 10 JCAE Cc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@H]2C)c(=O)n1C 1304355584 DGMHWIQTVUAMPX-RDJZCZTQSA-N 450.565 0.655 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3nnc(C(=O)NC(C)C)n3C[C@]3(C)CCCO3)CC2)cn1C 1304687441 IEHOYEGRZIPMPT-NRFANRHFSA-N 494.622 0.538 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCS(C)(=O)=O)n1CC(C)(C)N1C[C@@H](C)O[C@H](C)C1 1305111740 BSGAWROQLZHTLA-OAGGEKHMSA-N 494.684 0.257 0 10 JCAE CC[C@@]1(C)CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCOCC2)CCO1 1305889554 ACMOQZCJZXHDIC-NQIIRXRSSA-N 486.639 0.339 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(-c3cccnc3)n2C[C@]2(O)CCN(C)C2)CC1 1313698608 AKPUTNODPBFWPS-QHCPKHFHSA-N 456.595 0.397 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc([C@@H]2CCC(=O)N2)n1CC1CCN(CC(F)(F)F)CC1 1314705849 CBMYOXODSQWERQ-INIZCTEOSA-N 487.527 0.799 0 10 JCAE CN(C[C@H]1CCOC1)c1nnc(C(=O)N2CCCC2)n1CCc1ccc(S(N)(=O)=O)cc1 1314810101 ARLUGUNCMQCQEI-QGZVFWFLSA-N 462.576 0.877 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(C(=O)N2CCCC2)n1CCOc1ncccc1F 1314871245 HLNNZJLLBAXTGF-UHFFFAOYSA-N 455.516 0.113 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(-c2cnn(C)c2)n1Cc1cccc(Cn2cccn2)c1 1314873648 HFEKMDOJKSUOOQ-UHFFFAOYSA-N 469.575 0.957 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1Cc1cnn(C)c1 1314947489 AEPXLZWTSZBITB-OAHLLOKOSA-N 474.591 0.796 0 10 JCAE COCC(=O)NC1CCN(c2nnc(-c3cccnc3)n2Cc2cccc(OCC(N)=O)c2)CC1 1315753841 GBVOUFGLYFGXCA-UHFFFAOYSA-N 479.541 0.984 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(Cc4ccncc4)n3CC(=O)N(C)C)C[C@@H]2C)CC1 1359398908 HLZNVDQDIODOEU-PXNSSMCTSA-N 454.579 0.341 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@@H]4CCOC4)n3CCNC(=O)C(C)C)C[C@H]2C)CC1 1359399783 WGOXYLVDVMPJOE-MISYRCLQSA-N 461.611 0.543 0 10 JCAE C[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(N)=O)C1)Oc1ccc(F)cc1 1360567947 AGZCPDMBGDORFZ-VKJFTORMSA-N 496.565 0.529 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc(C(=O)NCc2ccc(Cl)cc2)n1C[C@]1(O)CCN(C)C1 1360613003 DHAFORGKFKRXJU-BTYIYWSLSA-N 499.037 0.797 0 10 JCAE NS(=O)(=O)c1cccc2c(C(=O)N(C[C@@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)nccc12 1442348920 CEQSBARWZKSJNK-KBPBESRZSA-N 453.542 0.691 0 10 JCAE Cc1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C[C@H]3CCCO3)CC2)n(C)n1 1492723973 HGYOROHGEZWHJQ-SJLPKXTDSA-N 466.612 0.280 0 10 JCAE CCC(CC)[C@@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1)N(C)C 1496658527 CRPXULJKICUYOG-QZTJIDSGSA-N 490.696 0.546 0 10 JCAE CCCNC(=O)[C@@H]1CCCN(c2nnc(-c3cnn(C)c3)n2Cc2ccc(C(N)=O)nc2)C1 1501099710 BAQNCTXEKIGWFT-MRXNPFEDSA-N 451.535 0.963 0 10 JCAE COc1ccc(-c2nnc(N3CCN(C(=O)CN4CCOCC4)CC3)n2C[C@H](C)OC)cc1OC 1504197973 HXBNBJFSEFBTOB-SFHVURJKSA-N 488.589 0.978 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(COc2ccccc2F)nnc1N1CC(=O)N(C)C[C@H]1C 1509788053 IFODURFZNBNNFG-OAHLLOKOSA-N 468.555 0.991 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCOC3(CCCC3)C2)n1CC(=O)NCC(F)F 1510218860 GBILPFIAAKWELY-GFCCVEGCSA-N 450.512 0.419 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCSC3(CCOCC3)C2)n1CC1([S@](C)=O)CC1 1510223006 GOHVMLOUTWFIPV-MMEWPQADSA-N 477.678 0.902 0 10 JCAE Cc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)CCNC(=O)C(C)C)cn1 1510887601 BAWAPHNVHOSOQK-SFHVURJKSA-N 479.607 0.571 0 10 JCAE C[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)NCC(F)F)CCN1CC(F)(F)F 1512449334 GESIANZVCCOWLD-WDEREUQCSA-N 453.416 0.683 0 10 JCAE CC[C@@H](C)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(CS(C)(=O)=O)CC1 1513114800 CFCDQCKBRMANPD-CVEARBPZSA-N 477.653 0.918 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc(-c3cnccn3)n2CC(=O)NCC(F)F)CC1 1515490650 HGDNBXXWOIKTNX-UHFFFAOYSA-N 465.509 0.107 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@@](C)(C(=O)NC)C3)n2C[C@@H](C)N2CCOCC2)CCOC1 1516168428 HHEDKJVAZQNSGL-ZPMCFJSWSA-N 450.584 0.613 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2CCC(=O)N2)nnc1N(C)C1CCC(NC(C)=O)CC1 1516845763 BXOOKRMPWOFEAG-UYSNPLJNSA-N 455.585 0.052 0 10 JCAE CCS(=O)(=O)NCCn1c(COc2ccc(C)cc2)nnc1N1CCC[C@H](C(N)=O)C1 1516850506 HBWQKVVBYYLRLM-INIZCTEOSA-N 450.565 0.807 0 10 JCAE CN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCCS1(=O)=O)C1CCCCC1 1517055295 CZNPRICJMXNJPO-KRWDZBQOSA-N 490.652 0.415 0 10 JCAE CN1CC[C@](O)(Cn2c([C@@H]3CCCCO3)nnc2N2CCC[C@H](CN(C)S(C)(=O)=O)C2)C1 1517412569 HVWHHFNDTAQOSA-LVCYWYKZSA-N 470.640 0.694 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N(C)c1cc(OC)c(OC)c(OC)c1 1517626177 BQMYKHZOSNXVHB-ZDUSSCGKSA-N 468.536 0.572 0 10 JCAE CC(C)(O)Cn1c([C@H]2CCCCO2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1541249153 HSQDCHSWPDQLRO-IAGOWNOFSA-N 457.597 0.921 0 10 JCAE CC(C)N1CCC(O)(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)C[C@H]2CCCOC2)CC1 1541913362 DIYNVBYZBWPEFE-ZWKOTPCHSA-N 472.656 0.986 0 10 JCAE C[C@H]1CN(C(C)(C)Cn2c(CN3CCCC3=O)nnc2N(C)CCNS(C)(=O)=O)C[C@H](C)O1 1544544180 FOUBWKWAAPQNIT-IRXDYDNUSA-N 485.655 0.274 0 10 JCAE CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NC[C@@H](O)c1cnn(C)c1 1545528946 ADUMFUORRODBIV-APWZRJJASA-N 452.533 0.734 0 10 JCAE CN(C)C(=O)CCn1c(-c2cc(Br)c[nH]2)nnc1N(C)CC(=O)N1CCOCC1 1552698669 CBBOGEYMHUUDJP-UHFFFAOYSA-N 468.356 0.809 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCSC2(CCOCC2)C1 1552887370 HLYQCSWRPISNNF-HNNXBMFYSA-N 493.677 0.174 0 10 JCAE CN(Cc1ccon1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(CO)c1 1554205915 CVEVQMCEFMUJOR-SFHVURJKSA-N 462.532 0.776 0 10 JCAE CNC(=O)CCn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1554477527 DWBRCINAMDLBJB-OAHLLOKOSA-N 468.967 0.621 0 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CC(C)NC(=O)CN(C)c1nnc(-c2csc(N3CCOCC3)n2)n1CCNC(=O)C(C)C 1609956766 CPCCBKIQUOILDE-UHFFFAOYSA-N 478.623 0.971 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCCOC2)C[C@@H](C)O1 1611671763 FEPLLUXRXLAPFN-XWTMOSNGSA-N 458.629 0.860 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCS(=O)CC2)n1CCN(C)Cc1ccc(F)cc1 1611715224 BOVDPGGUUFPJGB-HNNXBMFYSA-N 472.612 0.728 0 10 JCAE O=C(O)[C@H](O)CCCCCCCCCCCC[C@H](O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1615811118 PYQPHFFDDTTXLX-WERFEQIOSA-N 466.568 0.291 0 10 JCAE O=C(NC[C@@H]1O[C@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@H]1O)Nc1cccc(F)c1 1616173822 OKPVSLIGUNHREN-KSCDAYEDSA-N 473.505 0.570 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(=O)NC)CC3)n2CC2CCN(C(=O)OC)CC2)CCOC1 1616248417 FDWDDUIDQNDFCJ-QFIPXVFZSA-N 479.582 0.870 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@H]2CCC(=O)N2)n1Cc1ccccc1N1CCOCC1 1617297461 HFWSSCZVYMYGCN-GOSISDBHSA-N 476.603 0.985 0 10 JCAE CN(C)C(=O)CC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2CC2)CC1 1617578972 IFNWGHBFZYYOGI-QGZVFWFLSA-N 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488.570 0.380 0 10 JCAE CC(C)(C)OC(=O)NCCN(CC(=O)N1CCCN(S(N)(=O)=O)CC1)Cc1ccccc1 1962865367 VYGKRWNOWPWYFY-UHFFFAOYSA-N 469.608 0.751 0 10 JCAE CC(C)(C)OC(=O)NC[C@H](O)CNC(=O)[C@@]1(NC(=O)OC(C)(C)C)CCS(=O)(=O)C1 1985785883 CHPRGNGOIOBQNR-KZULUSFZSA-N 451.542 0.070 0 10 JCAE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)N1CC(O)C1 1994784685 YCXHEQNZLFJIPZ-UHFFFAOYSA-N 452.574 0.696 0 10 JCAE CC(C)(C)OC(=O)N[C@]1(C(=O)NC[C@]2(O)CCN(Cc3ccccc3)C2)CCS(=O)(=O)C1 2060243690 SJOXAQREEBDVMS-FGZHOGPDSA-N 467.588 0.822 0 10 JCAE CN1CCN(C(=O)C2(O)CCN(C(=O)OC(C)(C)C)CC2)[C@@H](CNC(=O)C(F)(F)F)C1 2076780859 HMIHFYDAVMNIQM-ZDUSSCGKSA-N 452.474 0.570 0 10 JCAE CC(=O)N1CCN2C(=O)[C@@H]3C[C@H](CN3Cc3cccs3)NC(=O)c3cccnc3OC[C@@H]2C1 2080447953 ZKOWBIKESBWERV-UWVAXJGDSA-N 469.567 0.968 0 10 JCAE C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 2080764048 HVKHQLPGMRQUQT-HOCLYGCPSA-N 458.556 0.798 0 10 JCAE CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2[C@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)C[C@@H](O)C1 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Cc1nc(N2CCN(S(=O)(=O)c3ccc4oc(=O)n(C)c4c3)CC2)cc(-n2ccnc2)n1 585475915 RAVMBDXHSCYASI-UHFFFAOYSA-N 455.500 0.927 0 10 JCAE COC(=O)C1CCN(C(=O)NCCCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 586456056 XUYJUNVLBWWCDN-UHFFFAOYSA-N 454.549 0.651 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(S(=O)(=O)c2ccc(OC)c(C(N)=O)c2)CC1 590069554 ZFYWSTVPMIUBTM-UHFFFAOYSA-N 468.557 0.213 0 10 JCAE CN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)N[C@H]2CCCN(C(=O)N3CCCC3)C2)cc1 1128911548 HTVHIUWDQDPBKR-KRWDZBQOSA-N 450.561 0.959 0 10 JCAE C[C@H](NC(=O)[C@H](CO)NC(=O)Cc1ccc(F)cc1)c1cccc(S(=O)(=O)N(C)C)c1 1143599920 GHRANYNEORMXRQ-LIRRHRJNSA-N 451.520 0.973 0 10 JCAE C[C@@](O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)N1CCC[C@@H](N2CCCS2(=O)=O)C1 1156391844 FAYXYGPLCCKVNS-RHSMWYFYSA-N 451.467 0.645 0 10 JCAE CC(C)(C)OC(=O)N1CCN([C@H]2CCCN(C(=O)NC[C@@H]3CCCS3(=O)=O)C2)C(=O)C1 1228358967 CZOXJSCYKJRCEH-HOTGVXAUSA-N 458.581 0.817 0 10 JCAE C[C@@H]([C@@H](C)N(C)c1nnc(CC2CC2)n1CCS(=O)(=O)N1CCSCC1)S(C)(=O)=O 1286974798 ALOCZJYCLPWJNS-CABCVRRESA-N 479.694 0.867 0 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COC[C@@H](Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CC(=O)N(C)C[C@H]1C)OC 1300996548 BHPPFTYHBRFUCV-NVXWUHKLSA-N 480.591 0.524 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2c(C)noc2C)CC1 1301698690 AYUNKDKDGKCXHE-IBGZPJMESA-N 495.606 0.517 0 10 JCAE COCCN(C)S(=O)(=O)[C@@H]1CCCN(c2nnc(C3CCC3)n2C[C@@]2(O)CCO[C@H]2C)C1 1301740570 CELBGLZIUXJSNH-CDXJDZJCSA-N 471.624 0.962 0 10 JCAE CS(=O)(=O)N1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCN2CCCC2)CC1 1302474577 GFNOFLAROIKOKB-KRWDZBQOSA-N 474.653 0.138 0 10 JCAE CS(=O)(=O)NCCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](CNC(=O)c2ccccc2)C1 1302495655 HYYFRRRYLSUFOP-FUHWJXTLSA-N 489.602 0.425 0 10 JCAE O=C(Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@@H](c2nccs2)C1)NCC(F)(F)F 1303068516 CIGCGCQLKVRCJA-WDEREUQCSA-N 459.454 0.942 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(COc2ccc(F)cc2)nnc1N1CC[C@@H](C(N)=O)C1 1303473661 DQVKSNQKIBSTDK-CQSZACIVSA-N 454.528 0.636 0 10 JCAE CC(C)OCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1303563317 IATQHVGNLATMMS-QZTJIDSGSA-N 468.624 0.348 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@@H]2CCCN(c3cccnn3)C2)n1CCC(=O)N(C)C 1303804909 AZGDMJHJCSJNRD-JKSUJKDBSA-N 479.611 0.262 0 10 JCAE CCCC(=O)NC[C@@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCn2cncn2)C1 1306519012 GXKFOEDSTRLOBF-IRXDYDNUSA-N 464.596 0.605 0 10 JCAE COC[C@@]1(CO)CCN([C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C1 1307774783 FXJCCZMWJSCBCO-UTKZUKDTSA-N 455.577 0.674 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(CN3CCCC3=O)n2CCN2CCCC2)CC1 1313698480 DUVRUFUAGJNAOZ-UHFFFAOYSA-N 460.627 0.487 0 10 JCAE CCOCc1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)n1CC1(C(N)=O)CCOCC1 1314330686 CIGSGRSIQVGQOQ-UHFFFAOYSA-N 476.500 0.992 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC[C@]1(O)C[C@H]2CC[C@H]1C2 1314524783 GLORSMBFDVRRRC-CLWJZODNSA-N 474.649 0.992 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(-c2cnccn2)n1CCOc1ccc(Cl)cn1 1314874837 HVYQDWUXUGNNHY-UHFFFAOYSA-N 452.928 0.848 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccc(OC)cc2)nnc1N1CCN(c2cnccn2)CC1 1315066557 BJLXXHUWDRIZTP-UHFFFAOYSA-N 458.548 0.620 0 10 JCAE COc1ccc(OCc2nnc(N3CCN(CC(=O)N(C)C)CC3)n2CC2([S@](C)=O)CC2)cc1 1315535139 AWJLHMITOVEFSE-UMSFTDKQSA-N 490.630 0.987 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc(CNC(=O)c3cccs3)n2C[C@H]2CCS(=O)(=O)C2)C1 1359423261 FOSJJBWRFLCWDI-HZPDHXFCSA-N 480.616 0.809 0 10 JCAE CC(C)(C)OC(=O)N1CCC(c2nnc(N3CCNC(=O)C3)n2CCN2CCCS2(=O)=O)CC1 1359554940 BICSOBKSNBCIEO-UHFFFAOYSA-N 497.622 0.364 0 10 JCAE CC(C)CN1CCO[C@H](Cn2c([C@@H]3CCC(=O)N3)nnc2N(CCS(C)(=O)=O)C2CC2)C1 1360038497 FOAMWSAQPPGPCG-ROUUACIJSA-N 468.624 0.599 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](C(N)=O)C2)n1CCCN1CCc2ccccc2C1 1360675810 HKYXOWJIBQSXSH-LPHOPBHVSA-N 475.619 0.648 0 10 JCAE Cc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(C)C)C(=O)[C@H]2C)c(=O)n1C 1361266735 FEOZUDXBGQTZBZ-DLBZAZTESA-N 493.634 0.637 0 10 JCAE C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@H]3CCCN3S(C)(=O)=O)cc2)C[C@H](C)O1 1435601848 AEOIENGPTBIPRX-YQQAZPJKSA-N 459.590 0.638 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N3CCO[C@@]4(CCOC4)C3)ccc2F)CC1 1435987314 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483.707 0.750 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncccc3F)CC2)n1C[C@@H]1COCCO1 1360707511 FQIRZJPNIXWIOO-HUUCEWRRSA-N 469.543 0.164 0 10 JCAE CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)C3=Cc4ccccc4OCC3)CC2)CC1 1462813991 HHZNHTZNNJOSIY-UHFFFAOYSA-N 456.590 0.250 0 10 JCAE CC(C)c1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)N2CCC[C@@H](CNC(N)=O)C2)cc1 1464193894 BXYLPOILZCWXJS-KVSKMBFKSA-N 452.577 0.841 0 10 JCAE O=C(CNC(=O)c1ccc(Cn2cc(Br)cn2)s1)NCCN1CCOCC1 1464846393 GNBVAFLHJYGDTL-UHFFFAOYSA-N 456.366 0.934 0 10 JCAE Cn1cc(Br)cc(NC(=O)NCCS(=O)(=O)NC[C@@H]2CCCCO2)c1=O 1476239795 HSBVMJURWGXRFX-LBPRGKRZSA-N 451.343 0.758 0 10 JCAE CCc1nc(CCn2c(C(=O)NC(C)C)nnc2N2CC[C@@H](N3CCN(CC)CC3)C2)no1 1498306152 HKIPGJDCKGZBFF-QGZVFWFLSA-N 459.599 0.821 0 10 JCAE CCCN1CC[C@H](Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)[C@@H](C)CC(N)=O)C1 1500943102 HAEUTXLZVNAAGG-ULQDDVLXSA-N 471.628 0.043 0 10 JCAE CCOC1CC(O)(Cn2c(Cc3ccccn3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)C1 1502964019 HYHPIVZUPGHGBK-QXAHSBQVSA-N 478.619 0.960 0 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CN(Cc1nn(C)nc1Br)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCS1(=O)=O 2235285401 IMTUOFFTBDDGKC-NSHDSACASA-N 466.358 0.570 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CCS(C)(=O)=O)C(=O)NCCC1(O)CN(C(=O)OC(C)(C)C)C1 2260113580 IAFVKAZDEDWPEA-CQSZACIVSA-N 479.596 0.803 0 10 JCAE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]1(C(=O)O)N1CCN(C)C[C@@H]1CNC(=O)C(F)(F)F 2323377844 UVJFLXXATPJNNL-VBHSOAQHSA-N 452.474 0.991 0 10 JCAE COC[C@@]1(NC(=O)[C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2O)CCN(C(=O)OC(C)(C)C)C1 2332487793 FLTACXWVKNLRHQ-ITEAAPOESA-N 473.567 0.861 0 10 JCAE COc1cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(=O)c2c(O)c1OC 2333245425 FFRYQAOUWMJQCX-ZTSBHEMGSA-N 492.433 0.067 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@]2(C(=O)NC[C@@H]3[C@@H](O)[C@H](O)CN3C(=O)OC(C)(C)C)CO[C@H]1C2 2334208628 RSMNBAURJVCVBX-QDTLHBBTSA-N 471.551 0.516 0 10 JCAE C[C@H]1N(C(=O)OC(C)(C)C)CC[C@]1(C(=O)O)N1C[C@@H](NC(=O)C(F)(F)F)C[C@H](C(N)=O)C1 2347241863 IJNNOPJTUAHCAG-LEGQTRPTSA-N 466.457 0.693 0 10 JCAE O=C(CCn1cnc2ccccc2c1=O)NCCNC(=O)CCn1cnc2ccccc2c1=O 10151962 HWDAQEPZMXVKOB-UHFFFAOYSA-N 460.494 0.819 0 10 JCAE CCCN1C(=O)c2cc(C(=O)NCCN3CCOCC3)nn2C[C@]1(C)C(=O)NC1CCCC1 21531042 KOYNQBQDXUXODL-HSZRJFAPSA-N 460.579 0.628 0 10 JCAE C=CCNC(=O)N[C@@H]1CCN(C(=O)CSC)[C@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O 25171296 NTPDUZPXZIOICK-IJEWVQPXSA-N 453.590 0.078 0 10 JCAE biogenic COC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1ccccc1 25421454 NRKJDUNITZGACJ-VQTJNVASSA-N 474.539 0.204 0 10 JCAE biogenic CS(=O)(=O)N1CCN(C(=O)c2cccnc2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O 25422440 FNSUMCMPBFSPQE-ZWKOTPCHSA-N 465.576 0.108 0 10 JCAE biogenic CS(=O)(=O)CCN1C(=O)[C@@H]2[C@H](c3ccccc3C#N)N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O 33889871 UGUSJBPEVQSQRP-AZXNSQLWSA-N 481.530 0.914 0 10 JCAE Cc1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1S(=O)(=O)N1CCN(C)CC1 36067298 LLSXPWLSPKQWMJ-UHFFFAOYSA-N 467.617 0.961 0 10 JCAE O=C(COc1ccccc1)N[C@@H]1CO[C@H]2[C@@H](n3nnnc3-c3ccc4c(c3)OCO4)CO[C@@H]21 36364525 NPNPHQNSPKVQQM-XTCWOQMQSA-N 451.439 0.971 0 10 JCAE biogenic CS(=O)(=O)N1CCC(CNC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 109814495 DXJOJODAZULGPL-UHFFFAOYSA-N 458.606 0.515 0 10 JCAE CN(C)c1cncc(O[C@H]2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)n1 220166874 DEPQEOKWOWWJHR-KRWDZBQOSA-N 461.544 0.857 0 10 JCAE CCc1ccc2c(c1)[C@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]31)C(=O)N2 504551781 RRKLNWQPVHKBCB-WYKWESTDSA-N 476.489 0.774 0 10 JCAE biogenic Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@@H]2C(=O)N(c3ccc(C(N)=O)cc3)C(=O)[C@@H]21 504727854 PVHFXTHSKZOUDZ-FBDRMZKKSA-N 481.896 0.548 0 10 JCAE biogenic CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)C1CCN(C(=O)N(C)Cc2ccccc2)CC1 514468525 YVJMLSBIZDOUHE-LJQANCHMSA-N 464.588 0.712 0 10 JCAE Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@@H](c3nnc(-c4cccs4)o3)C2)n(C)c1=O 585190915 JONOXWPNEDZBHO-GFCCVEGCSA-N 455.500 0.951 0 10 JCAE Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@@H](Oc3ncc(Br)cn3)C2)n(C)c1=O 585342171 MPCIKWPCFFXQDW-GFCCVEGCSA-N 478.307 0.056 0 10 JCAE COCCN(CCOC)C(=O)N1CCC(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)CC1 585950954 IJPFFLYKIZMWHE-MRXNPFEDSA-N 460.531 0.967 0 10 JCAE CC1CCN(C(=O)Cn2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2=O)CC1 586557626 XVPDQSWUKYGMLK-UHFFFAOYSA-N 460.556 0.727 0 10 JCAE CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)C(=O)Nc1ccc(S(=O)(=O)C[C@@H]2CCCO2)cc1 596497954 NREBIUVZULAAKA-AZUAARDMSA-N 494.614 0.637 0 10 JCAE CC(=O)N1CCC2(CCCC[C@H]3CN(C(=O)c4cccnn4)CC[C@H]3NC(=O)CNC2=O)CC1 643250957 BGJPVYIDSRROTM-RBUKOAKNSA-N 470.574 0.742 0 10 JCAE CC(=O)N1CSC[C@H]1C(=O)N1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1 751335090 BQVGCGRVLMMXNO-INIZCTEOSA-N 475.614 0.153 0 10 JCAE Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)COC(=O)[C@@H]2COc3ccccc3C2)CC1 774152346 FBLVNKPIWORSSA-KRWDZBQOSA-N 463.512 0.919 0 10 JCAE CC(=O)OC[C@@H]1O[C@@H](OCCSC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1083804930 GXVQXAUNYBLARZ-QXDIGNSFSA-N 450.462 0.366 0 10 JCAE in-vitro CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H](C)C3(S(C)(=O)=O)CC3)cc2)CC1 1128906138 OWVKKFGKKLDSHL-AWEZNQCLSA-N 457.574 0.235 0 10 JCAE CC(=O)NC[C@@H]1CN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(C(C)=O)cc2)CCO1 1136880126 GPEGCVFAJKBAOJ-UYAOXDASSA-N 451.545 0.796 0 10 JCAE CCS(=O)(=O)c1ccc(CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)s1 1156838588 HUYODOBDEMYVDI-HNNXBMFYSA-N 455.533 0.900 0 10 JCAE CCn1c(CN2CCN(C(=O)OC)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 1190436275 CUAOEOINYRMQLT-UHFFFAOYSA-N 451.549 0.961 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H]3CCOC3)n2CC2CCN(CCN(C)C)CC2)CCO1 1286941515 CAGMZTPVCTUAHR-RTWAWAEBSA-N 463.627 0.397 0 10 JCAE Cc1cc(C)nc(N2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CC(C)(C)O)CC2)n1 1289351755 GOPJSOKGULMYTD-HNNXBMFYSA-N 452.585 0.393 0 10 JCAE CC[C@@H](C)c1nnc(N2CCN(C(=O)c3ccco3)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1291578344 DLWCFJPPYWLTAW-QRWLVFNGSA-N 451.549 0.897 0 10 JCAE Cc1cc(C(=O)NCCS(=O)(=O)N2CCOCC2)ccc1NS(=O)(=O)C(F)(F)F 1292367873 HIYDKLONVCDHCD-UHFFFAOYSA-N 459.468 0.648 0 10 JCAE CCCNC(=O)[C@@H]1CCCN(c2nnc(-c3cccn3C)n2CCNS(=O)(=O)CC)C1 1294790162 HCOQNUWHBBZSMJ-MRXNPFEDSA-N 451.597 0.966 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(CC3CCCC3)n2C[C@H]2CCS(=O)(=O)C2)CC1 1296297362 HPMCNWCRYOQQQJ-GOSISDBHSA-N 452.625 0.704 0 10 JCAE CCO[C@@]1(c2nnc(N(C)CC(=O)N3CCOCC3)n2C[C@]2(OC)CCOC2)CCOC1 1296521785 GEJCZZMIOYZFMA-RTWAWAEBSA-N 453.540 0.031 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(NC(=O)COC)CC3)n2C[C@@H]2CCCN(C(C)=O)C2)CCOC1 1296605599 HGSFSEFQCPXIDI-DVECYGJZSA-N 492.621 0.920 0 10 JCAE CCS(=O)(=O)C[C@@H](C)N(C)c1nnc(C2CCN(c3ncccn3)CC2)n1CC(=O)N(C)C 1297667549 CRUDGYWSGADUTQ-MRXNPFEDSA-N 478.623 0.800 0 10 JCAE CN(C[C@H]1CCCN(c2nnc(-c3cnn(C)c3)n2CC(=O)NCC(F)(F)F)C1)S(C)(=O)=O 1298546702 DVVKKCIUOVQENY-CYBMUJFWSA-N 492.528 0.465 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2CCCN2C[C@H](C)O[C@H](C)C2)CCO1 1299127199 DOQXVKOBBDCBOS-FGTMMUONSA-N 486.577 0.376 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(c2cccs2)CC1 1299295602 HNDFMLDZWPMUAO-UHFFFAOYSA-N 476.588 0.863 0 10 JCAE CNS(=O)(=O)CCn1c(CNC(=O)c2cccs2)nnc1N1CCC2(CCN(C)C2=O)CC1 1299321390 DCLYJIZTCGCRTJ-UHFFFAOYSA-N 495.631 0.268 0 10 JCAE COC(=O)[C@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2noc3c2CCCC3)C1 1299359016 GIZFDOMOPKFAGF-STQMWFEESA-N 452.537 0.803 0 10 JCAE COC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(C(N)=O)CC2)CCCCC1 1299809612 DWPNFRJKIDEXRQ-KRWDZBQOSA-N 484.623 0.662 0 10 JCAE COc1cc(Cn2c(C(=O)N3CCCC3)nnc2N(C)[C@@H]2CCS(=O)(=O)C2)ccc1OCCO 1299880386 HLGLQXABSCNNJI-QGZVFWFLSA-N 493.586 0.565 0 10 JCAE COc1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(C)C(=O)[C@@H]2C)c1OC 1300429228 DWJZYCPUPZCMPW-HOCLYGCPSA-N 463.560 0.913 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(-c4cnn(C)c4)n3CC(=O)N(C)C)C[C@H]2C)CC1 1301708557 OQUGGTKTCOXLAN-APWZRJJASA-N 457.583 0.146 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(c2nnc(CC(C)C)n2C[C@@H]2COCCO2)C1 1301740619 CSFWUVFHHBSTME-MSOLQXFVSA-N 459.613 0.769 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(C)(C)C)n3C[C@H]3CCN(S(C)(=O)=O)C3)C[C@H]2C)CC1 1301765236 LJTIQRDLXHPZST-YZGWKJHDSA-N 495.694 0.846 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4ccc[nH]4)n3CCS(=O)(=O)NC(C)C)C[C@H]2C)CC1 1301768592 XNVJMYKTFTYHDL-XLIONFOSSA-N 492.650 0.590 0 10 JCAE C[C@@H](C(=O)NC1CC1)N1CCN(c2nnc([C@@H]3CCOC3)n2CCNC(=O)C(C)(C)C)CC1 1301980214 APWPFNKUFPOIHE-DLBZAZTESA-N 461.611 0.733 0 10 JCAE C[C@H](CN1CCOCC1)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(CC(=O)N(C)C)CC1 1303754213 GNLFQTSBFLQPEG-QZTJIDSGSA-N 499.682 0.551 0 10 JCAE C[C@@](O)(Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCNC(=O)C1)c1cccc(Cl)c1 1303883457 BOCUERKQABBOGI-BFUOFWGJSA-N 453.952 0.678 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCN(S(C)(=O)=O)[C@@H](C)C3)n2CCNC(=O)C(C)C)n1 1304762983 HRPQKEMNJGCCCZ-KRWDZBQOSA-N 466.612 0.382 0 10 JCAE CCc1nsc(N2CCN(c3nnc(C(=O)N4CCCC4)n3CC(=O)N(C)CC)CC2)n1 1306240533 FWYRZJWHZLSERE-UHFFFAOYSA-N 461.596 0.733 0 10 JCAE CC[C@H]1CN(c2nnc(Cc3ccccn3)n2CC2(O)CCS(=O)(=O)CC2)CCN1CCOC 1306437533 FGWZHHRCIVOAQL-FQEVSTJZSA-N 492.646 0.751 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(C(=O)NCC)CCC2)CC1 1313998075 FYOLGGVIDPBPGG-INIZCTEOSA-N 481.623 0.338 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C)C(=O)C3)n2CCNS(=O)(=O)c2ccc(C)s2)CCOC1 1314133499 AUOZWBYVVAWVFK-HXUWFJFHSA-N 498.631 0.557 0 10 JCAE CO[C@](C)(Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(N2CCNC2=O)CC1)C1CC1 1315140731 BEAWHFJVWBHIQZ-JLTOFOAXSA-N 469.612 0.697 0 10 JCAE CO[C@H]1COCC[C@H]1Cn1c(CN2CCCC2=O)nnc1N(C)CCN1C[C@H](C)O[C@H](C)C1 1315744819 CSPHUZOKUZEZKR-YRPNKDGESA-N 464.611 0.997 0 10 JCAE CS(=O)(=O)NCCn1c([C@@H]2CCCCO2)nnc1N1CCC(C(=O)N2CCOCC2)CC1 1316361713 COVUZDWORKCCLO-KRWDZBQOSA-N 470.596 0.144 0 10 JCAE CC(C)NC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@]2(CCOC2)C1 1360268493 FEZZDRQFQRQGNX-OXQOHEQNSA-N 470.596 0.143 0 10 JCAE COc1cc([C@H](C)NC(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)ccc1S(C)(=O)=O 1457267995 CYEORVXBRLSUPN-QEJZJMRPSA-N 458.558 0.312 0 10 JCAE CNC(=O)CN1CCC(NC(=O)NC2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 1467645633 CZIRECJVMPOMFT-UHFFFAOYSA-N 451.593 0.490 0 10 JCAE Cc1nc(CCn2c(CN3CCCC3=O)nnc2N2CCCC[C@H](S(C)(=O)=O)C2)n[nH]1 1492691224 BNINADLCQZUSMA-HNNXBMFYSA-N 450.569 0.473 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3nnc([C@H]4CCC(=O)N4)n3C[C@](C)(O)C(C)C)CC2)cn1C 1492693210 BJTNAQSWCLMFDF-IERDGZPVSA-N 494.622 0.189 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1CCNC(=O)C(C)C 1497069855 FNTDHRTURIDATI-UHFFFAOYSA-N 457.601 0.050 0 10 JCAE CCCC(=O)NC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2([S@](C)=O)CC2)CC1 1499906364 FRRRZRGTZSGHGJ-FOGNVHKLSA-N 471.649 0.976 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2CC(C)(C)N2C[C@@H](C)O[C@H](C)C2)CC1 1502420908 HERMDALKYKJDLS-RTBURBONSA-N 492.669 0.562 0 10 JCAE CCNC(=O)N1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCCN2CCC(O)CC2)CC1 1502437633 CAMNHYAUSSQPRU-UHFFFAOYSA-N 485.593 0.624 0 10 JCAE CN(Cc1cc(F)cc(F)c1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1C 1503459318 CBUUMZUXUMKMCO-INIZCTEOSA-N 482.517 0.702 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(COc3ccccc3F)n2CCC2(O)CCOCC2)CCO1 1503782475 DCKHFHMGIAQZIJ-SFHVURJKSA-N 463.510 0.879 0 10 JCAE COC1CCN(C(C)(C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C(C)=O)CC2)CC1 1504489205 FSWMOEUXSODOSY-MRXNPFEDSA-N 485.655 0.446 0 10 JCAE COC[C@H]1CCCCN(c2nnc(CN3CCCC3=O)n2CCS(=O)(=O)NC(C)C)C1 1504671629 ANNYLTOWDSYBSZ-KRWDZBQOSA-N 456.613 0.981 0 10 JCAE CS(=O)(=O)c1cccc(-c2nnc(N3CC[C@H](N4CCCC4=O)C3)n2CC(=O)NCC(F)F)c1 1505120809 BCUZHOPWFOAVBK-HNNXBMFYSA-N 496.540 0.931 0 10 JCAE CC(=O)N1CCC(Cn2c(C(=O)Nc3ccccn3)nnc2N2CC(=O)N(C)C[C@@H]2C)CC1 1508199230 CTERWPBRPUOSFN-HNNXBMFYSA-N 454.535 0.851 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c(C(=O)N3CCCC3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)C1 1508206346 GKPRIVFMUVTIJN-OALUTQOASA-N 495.650 0.538 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CC(C)(C)O)C[C@H]2C)CC1 1508230123 DCNHUYCIUBYQLY-JFIYKMOQSA-N 485.655 0.038 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(CN4CCCC4=O)n3CC(C)(C)O)C[C@@H]2C)CC1 1508233029 NMIFZNZPWXYRCN-HKUYNNGSSA-N 461.611 0.550 0 10 JCAE CCc1nnc(N2CCC[C@@H](N3CCCS3(=O)=O)C2)n1Cc1cccc(OCC(N)=O)c1 1513890440 HFKQPGXTORTNQN-QGZVFWFLSA-N 462.576 0.757 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(CNC(=O)c3cccs3)n2CC(C)(C)C(=O)NC)C1 1516023036 CDQGGSYLIWRJHR-CQSZACIVSA-N 497.647 0.560 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(Cc3ccncc3)n2CCS(=O)(=O)C(C)(C)C)C1 1516025021 DTFUYXZBUHRNJR-KRWDZBQOSA-N 484.648 0.995 0 10 JCAE CCO[C@@H]1CCCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1516405534 HJHIEZHZFFDRCZ-UTKZUKDTSA-N 498.627 0.904 0 10 JCAE CN(C)C(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCc1ccccc1F 1516963961 FLYVVQJZDYHWOU-GOSISDBHSA-N 482.582 0.907 0 10 JCAE CN(CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)N(C)C)CC1)Cc1ccccc1 1517324497 CAXMDFIRVNQQMG-FQEVSTJZSA-N 468.606 0.571 0 10 JCAE CNC(=O)C1CCN(c2nnc(COc3ccc(F)cc3)n2CCNS(C)(=O)=O)CC1 1517531866 DAJBEBKMMLZEEO-UHFFFAOYSA-N 454.528 0.508 0 10 JCAE COC(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)O[C@@]2(CCCOC2)C1 1517738137 DUXSUEBNECVMBH-FIKGOQFSSA-N 487.623 0.810 0 10 JCAE COC1CCC(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@H](C(N)=O)C2)CC1 1518555788 AQLOTXNJDQEAQD-IKJBURDNSA-N 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COC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(I)c1 13987897 SPNCZXUVWAQMCP-GFCCVEGCSA-N 475.308 0.978 0 10 JCAE CN1C(=O)c2cc(C(=O)NCCN3CCOCC3)nn2C[C@]1(C)C(=O)NC1CCCCCC1 21875486 CGROZVXJDKVFNB-HSZRJFAPSA-N 460.579 0.628 0 10 JCAE COc1cccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccccc4C#N)CO[C@H]32)c1 25414624 ZQDNRMLVMPDIDK-CUDHKJQZSA-N 468.495 0.906 0 10 JCAE biogenic Cc1nnc(CS(=O)(=O)[C@@H]2CCN(C(=O)CNS(=O)(=O)c3cccc(Cl)c3)C2)o1 585327996 OVVQHPGHBNAYEA-CQSZACIVSA-N 462.937 0.526 0 10 JCAE Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1 585478023 BLAKJPZNHRIONL-UHFFFAOYSA-N 474.587 0.819 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(Cn2nc(N3CCOCC3)n(C)c2=S)CC1 727825171 LFXBSOLOAQACRU-UHFFFAOYSA-N 467.621 0.475 0 10 JCAE O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)c[nH]1)NCC(=O)N1CCCC1 728724716 KNNQKHULKXICKD-UHFFFAOYSA-N 452.464 0.850 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 918008935 WKPHMRBSJDAWOW-UHFFFAOYSA-N 493.563 0.757 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H](C)C3(S(C)(=O)=O)CC3)cc2)CC1 1128906139 OWVKKFGKKLDSHL-CQSZACIVSA-N 457.574 0.235 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(C3=NC[C@H](C)S3)CC2)cc1 1136782033 GTVCLTYXKKLIGK-AWEZNQCLSA-N 453.590 0.949 0 10 JCAE O=C(CN1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(OC(F)F)cc2)CC1)N[C@@H]1CCS(=O)(=O)C1 1136948658 FRMGJDFNOOVAII-BPQIPLTHSA-N 471.526 0.839 0 10 JCAE COc1ccc(C(=O)N(C)Cc2nnc3n2CCNC3=O)cc1S(=O)(=O)NC(C)(C)C 1155166971 HBDSSURLOUVEGU-UHFFFAOYSA-N 450.521 0.379 0 10 JCAE CCCS(=O)(=O)c1ccccc1C(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1 1157910241 CKOJGPVUMRSKHD-UHFFFAOYSA-N 451.592 0.601 0 10 JCAE COCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1CS(C)(=O)=O 1184804996 CJFIHKQMXSDSFM-CQSZACIVSA-N 459.995 0.709 0 10 JCAE C[C@H](NC(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1)[C@H]1CCN(Cc2ccccc2)C1 1225091734 AHSHDJMHIUFEAZ-HKUYNNGSSA-N 455.563 0.569 0 10 JCAE COCC1(CNC(=O)N(C)C[C@H](O)CN2CCOCC2)CCN(C(=O)OC(C)(C)C)CC1 1228188239 AEIIWSRRYURRHN-SFHVURJKSA-N 458.600 0.985 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)Cc2ccccn2)C1 1286859115 FRGHWGXXWQDLOV-AZUAARDMSA-N 491.618 0.901 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C4CCCC4)n3CCCNS(C)(=O)=O)C[C@@H]2C)CC1 1286887235 POROKWCQXFPSGM-FXAWDEMLSA-N 481.667 0.864 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccccc1 1286974534 GVRXTSJCZWLZIQ-JFIYKMOQSA-N 485.632 0.917 0 10 JCAE Cc1ccc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC(OCC(N)=O)CC2)cc1 1289622388 GUJJOZDFGOBQML-INIZCTEOSA-N 464.592 0.910 0 10 JCAE CCC[C@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCC(=O)NC2CC2)CCO1 1294085082 DDKCRMCBXUWILC-ZWKOTPCHSA-N 484.623 0.675 0 10 JCAE CCN1C[C@H](C)N(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NCC2CC2)C[C@H]1C 1295994408 GKZMYKOGZHCHGQ-RYRKJORJSA-N 483.639 0.056 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2CCS(=O)(=O)c2ccccc2)CC1 1296281474 DJOWIANGEGNQJL-UHFFFAOYSA-N 491.618 0.148 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(Cc3ccccn3)n2C[C@H]2CCCS(=O)(=O)C2)CC1 1296293669 BRIISBMBIYJPBT-GOSISDBHSA-N 475.619 0.347 0 10 JCAE CN(C)C(=O)[C@H]1CCCN1CCCn1c(Cc2ccccn2)nnc1N1CCNC(=O)CC1 1297953995 BSQCFVSICSKNDF-LJQANCHMSA-N 454.579 0.533 0 10 JCAE CN(C)S(=O)(=O)c1cccc(-c2nnc(N3CC[C@@](C)(C(N)=O)C3)n2C[C@]2(O)CCSC2)c1 1298096644 IEONIOYKVIFUCX-NHCUHLMSSA-N 494.643 0.765 0 10 JCAE CNC(=O)CCn1c(COc2ccc(OC)cc2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1299261759 FHJMHXFAPVWFDQ-UHFFFAOYSA-N 480.591 0.862 0 10 JCAE CO[C@](C)(Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CC(N)=O)CC1)C1CC1 1299509197 CJEGUKKCNGYBBY-LAUBAEHRSA-N 484.623 0.518 0 10 JCAE COCC[C@](C)(O)Cn1c([C@H]2CCCCO2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1301447762 DFUBWZARYIHLQX-XXBNENTESA-N 480.610 0.288 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H]3CCC(=O)N3)n2CC[C@@H](C(F)F)N2CCOCC2)C1 1301652426 JCXMYLOFLVZCDK-SQNIBIBYSA-N 483.564 0.890 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@@]2(C)COCCO2)CC1 1301720394 DKFNUBXTQLCWSZ-QFIPXVFZSA-N 492.602 0.669 0 10 JCAE CS(=O)(=O)NC1CCN(c2nnc(-c3cnccn3)n2C[C@@H]2CCCN2CCCO)CC1 1302483203 DIICWJPZDOGAON-KRWDZBQOSA-N 464.596 0.100 0 10 JCAE NC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](N2CCOCC2)C(F)(F)F)CC1 1303032240 DNMHERZFCLCOCE-CABCVRRESA-N 494.540 0.145 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(-c2cnn(C)c2)n1CCNS(=O)(=O)c1ccc(C)s1 1306251598 GEOLPNZFIJSHNG-HNNXBMFYSA-N 478.604 0.742 0 10 JCAE CCCC(=O)N[C@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(O)CC(OCC)C2)C1 1306504067 BZBWERLGECGVJF-MVBSBMPBSA-N 483.635 0.995 0 10 JCAE Cn1cc(-c2nnc(N3CCN(C(=O)NC(C)(C)C)CC3)n2CC2(O)CCS(=O)(=O)CC2)cn1 1314900290 HPCZKFIDVIOQRB-UHFFFAOYSA-N 494.622 0.248 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2C[C@@H](C)O[C@H](C)C2)CC1 1315003735 HBBJOZAQQYAXBR-MDZRGWNJSA-N 498.650 0.777 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(Cl)cc3F)n2CCC(=O)N2CCOCC2)CCO1 1315011505 BSCIPQKZOVPSPA-KRWDZBQOSA-N 480.928 0.938 0 10 JCAE COc1cc(C)ccc1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1 1315286898 COFSBDNAHITZRL-QGZVFWFLSA-N 483.616 0.627 0 10 JCAE COc1ncccc1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H]1CCCOC1 1315677214 BCPLEETYSYLIHH-SJLPKXTDSA-N 480.591 0.926 0 10 JCAE COC[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)(C)C)CC1)OC 1315802419 FOGZTPQMSKEIID-IRXDYDNUSA-N 474.628 0.193 0 10 JCAE COCCN(C)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCCN(C(=O)C(C)C)CC1 1316070745 DVPUQIFAQMAMTI-GOSISDBHSA-N 470.640 0.453 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](C)N2CCC(C)CC2)CC1 1359390238 BGKIPHXOLJLFHW-PKOBYXMFSA-N 452.625 0.969 0 10 JCAE C[C@@H](CC(N)=O)N(C)c1nnc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1CC(=O)N1CCOCC1 1360490354 FNIHVZQITBBENT-DLBZAZTESA-N 493.609 0.952 0 10 JCAE C[C@@]1(C(N)=O)CCN(c2nnc(COc3ccc(F)cc3)n2CCCn2cc(CO)nn2)C1 1360798198 DRKRHXYXGNMEBH-OAQYLSRUSA-N 458.498 0.872 0 10 JCAE C[C@@H]1C[C@@H](CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(S(C)(=O)=O)CC2)CCO1 1493294688 GGZZMCYRTZQQRW-IKGGRYGDSA-N 475.637 0.467 0 10 JCAE CCCC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)CC(=O)N2CCOCC2)CC1 1500187911 DBPWSBPPFUVWGJ-KRWDZBQOSA-N 484.623 0.486 0 10 JCAE CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)CN(CC)CC)CC1 1500489962 FABOCJQWTCDWAX-GOSISDBHSA-N 485.655 0.402 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCCO2)CC1 1501789158 HOCPABCYKXYMNX-HZPDHXFCSA-N 457.601 0.651 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@](C)(O)CCC(C)C)CC1 1502441205 IAXVLAQGVBOPKI-OXQOHEQNSA-N 473.644 0.927 0 10 JCAE CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)S[C@H](C)C1 1503260201 CUMXKAHKZNVLFY-ZNMIVQPWSA-N 481.666 0.376 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(C)CC2)C1 1503752398 CTQOABWHOUDSEM-CVEARBPZSA-N 454.597 0.764 0 10 JCAE COc1ccc(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@H](C(N)=O)C2)cc1 1504248093 GYGGHIHFCITEKP-HKUYNNGSSA-N 492.602 0.564 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H]3CCCOC3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)C1 1508191587 DTNODEUTBWHKDO-GUDVDZBRSA-N 468.624 0.758 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(-c2cccnc2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1508432266 GXOHNPWJVUBHNU-BZUAXINKSA-N 470.621 0.879 0 10 JCAE CC(C)C(=O)NC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCS(C)(=O)=O)CC1 1508788260 AQBJESKCLUJLBF-OAHLLOKOSA-N 475.637 0.356 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(F)(F)CC1 1509786209 HYCLSSGTNQXKNI-ZDUSSCGKSA-N 455.553 0.744 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](C(=O)N(C)c3ccccc3)C2)n1Cc1cnnn1C 1510172407 CYKWYJSAMNLUGN-CVEARBPZSA-N 487.590 0.554 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](N3CCCC3=O)C2)n1Cc1nccs1 1510192464 BOGCFSOTMJJKSV-UONOGXRCSA-N 453.594 0.984 0 10 JCAE C[C@@]1(C(N)=O)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2cc(F)cc(F)c2)C1 1510299530 AKJOQRXUJKQPDJ-LAUBAEHRSA-N 498.556 0.834 0 10 JCAE Cc1nccn1CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(S(=O)(=O)CCOC(C)C)CC1 1511621218 FPMOFWLOYSHTPD-GOSISDBHSA-N 494.622 0.311 0 10 JCAE CCN(CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)O[C@H](C)C1)C1CC1 1515731607 AEIPIUGCFMVARD-SOLBZPMBSA-N 456.613 0.709 0 10 JCAE CCN1CCN([C@H](C)Cn2c(C(=O)N3CCCC3)nnc2N2CCCC[C@H](S(C)(=O)=O)C2)CC1 1515897186 ANWYYHCTGZWQRT-UXHICEINSA-N 495.694 0.944 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC(=O)NCc2ccccc2)C1 1516015412 IDFSQOWYHZUSKX-MSOLQXFVSA-N 489.602 0.454 0 10 JCAE CCO[C@]1(c2nnc(N3CC(C)(OC)C3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CCOC1 1516163186 GJWDRYVLKAKXDX-HSZRJFAPSA-N 472.546 0.419 0 10 JCAE CCOc1ncccc1Cn1c(CN2CCCC2=O)nnc1N1CCC(NC(=O)COC)CC1 1516356616 ICAAPIYWMSGSSS-UHFFFAOYSA-N 471.562 0.974 0 10 JCAE CCS(=O)(=O)NCCn1c(COc2ccccc2OC)nnc1N1CCN(C(=O)NC)CC1 1516850524 HIFDLADZPWEGAI-UHFFFAOYSA-N 481.579 0.266 0 10 JCAE COC[C@@H](C)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1518691062 AFJNLBMSARRLFJ-JKSUJKDBSA-N 465.580 0.974 0 10 JCAE COCCN1C[C@H](Cn2c(-c3cccc(S(=O)(=O)N(C)C)c3)nnc2N2CCOCC2)CC1=O 1519190552 CLAOPNGTFKSJTC-QGZVFWFLSA-N 492.602 0.527 0 10 JCAE 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CCn1cccc(Cn2c(C(=O)NC(C)C)nnc2N(C)[C@@H](C)CS(=O)(=O)CC)c1=O 1295937841 AZFXCRPIPQPRQO-HNNXBMFYSA-N 452.581 0.906 0 10 JCAE CCn1cccc(Cn2c(C(=O)NC(C)C)nnc2N2CCN([C@H](C)C(=O)NC3CC3)CC2)c1=O 1295938046 DBBPHOVNUBSTFP-QGZVFWFLSA-N 484.605 0.435 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@](C)(OC)C2CC2)CC1 1296300931 BNIVAWAQYJTONQ-KUHUBIRLSA-N 457.601 0.555 0 10 JCAE CCOC(=O)N1CCN(c2nnc(Cc3cccnc3)n2CCC(=O)N2CCOCC2)CC1 1296380844 HNNIKOCRMFTYIK-UHFFFAOYSA-N 457.535 0.791 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1CC1(S(C)(=O)=O)CC1 1297260759 CDMQPVMTBPNCHC-UHFFFAOYSA-N 454.597 0.136 0 10 JCAE CCS(=O)(=O)NCCn1c(Cc2c[nH]c3ccccc23)nnc1N1CCO[C@H](CNC(C)=O)C1 1297785106 APGQARMPBSQFOQ-GOSISDBHSA-N 489.602 0.631 0 10 JCAE COC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H]1CN(Cc2nc(O)c3ccccc3n2)CCO1 1298474391 HFYVPUWSUOGLRJ-MOPGFXCFSA-N 451.483 0.832 0 10 JCAE CN1CCC[C@@H]1C(=O)N1CCN(c2nnc([C@@H]3CCOC3)n2CCNC(=O)C(C)(C)C)CC1 1298885627 ACAXQMHYCFIQFM-QZTJIDSGSA-N 461.611 0.687 0 10 JCAE CNC(=O)c1cccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](COC)C2)c1 1299051993 CTJSJKUJXDTLIN-HOCLYGCPSA-N 450.565 0.769 0 10 JCAE COC(C)(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1299469359 HPBXDOYUKOHXFM-HZPDHXFCSA-N 471.628 0.056 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(-c3cccc(C)n3)n2C[C@@H](C)CN2CCOCC2)CCO1 1301898582 CMFLMYZBVGTLTD-FXAWDEMLSA-N 457.579 0.958 0 10 JCAE Cc1nnc(N2CCN(C(=O)Cn3cnnn3)CC2)n1CCc1ccc(Br)cc1 1304849410 AYBFPGONIUDKCE-UHFFFAOYSA-N 460.340 0.927 0 10 JCAE CNS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1cc(Cl)ccc1OCC(N)=O)CC2 1309253194 GMCZEXGQFUUDQB-UHFFFAOYSA-N 459.933 0.864 0 10 JCAE CCS(=O)(=O)C1CCN(c2nnc(Cn3nc(C)cc3C)n2CCN2CCCS2(=O)=O)CC1 1314511036 FNXMBQHARNQWLZ-UHFFFAOYSA-N 499.663 0.579 0 10 JCAE COc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)n2CC2(C(N)=O)CCOCC2)cc1 1315423854 AZWLDMBHKTVKBG-UHFFFAOYSA-N 478.575 0.317 0 10 JCAE COc1ccccc1OCc1nnc(N2CCN(c3cnn(C)c3)C(=O)C2)n1CCC(=O)N(C)C 1315655433 HRFHMJYRNDHJMR-UHFFFAOYSA-N 482.545 0.931 0 10 JCAE CS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCCN(CC(F)(F)F)CC1 1316346261 CIJMJLFFSLKANY-UHFFFAOYSA-N 452.503 0.633 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc([C@@H]4CCC(=O)N4)n3CCCC(=O)N(C)C)C[C@H]2C)CC1 1359380972 WJTYMIIHBKNIEJ-YZGWKJHDSA-N 488.637 0.477 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(C)C)n3C[C@H]3CCCN3S(C)(=O)=O)C[C@@H]2C)CC1 1359398842 GHWNPYNDYSTJPQ-DFQSSKMNSA-N 481.667 0.814 0 10 JCAE C[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1)Oc1ccccc1 1360569136 GVQQLBHKNUXWGI-AEFFLSMTSA-N 478.575 0.405 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](C(N)=O)C2)n1C[C@H]1N(C)CCCC1(C)C 1360692892 BGTNQHTZPPSMKZ-ARFHVFGLSA-N 455.629 0.710 0 10 JCAE CCN1CCC[C@H]1CN1C[C@@H](C(=O)N(C)CCOc2ccc(S(N)(=O)=O)cc2)CC1=O 1450479286 HNMZPRUSOVRXSO-IRXDYDNUSA-N 452.577 0.504 0 10 JCAE O=C(Cn1cnnn1)N1CCN(Cc2ccc(Br)cc2N2CCOCC2)CC1 1462208643 CPZAOCPOKVKRED-UHFFFAOYSA-N 450.341 0.617 0 10 JCAE COC(=O)C1(C)CN(C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C\c2ccccc2)C1 1469279952 IBORIVICJMNSBF-CKDIWJPDSA-N 458.558 0.402 0 10 JCAE O=S1(=O)CC[C@H](S(=O)(=O)N2CCN(C[C@@H](O)COc3cccc4[nH]ccc34)CC2)C1 1473266780 CHEUOTYJBIROET-CVEARBPZSA-N 457.574 0.042 0 10 JCAE Cc1nnc(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)n1CCS(=O)(=O)c1ccccc1 1492859067 GDMSXWYYXWBUDT-LJQANCHMSA-N 483.616 0.691 0 10 JCAE CC[C@@H]1C[C@H](C)CN1c1nnc([C@H](C)NS(C)(=O)=O)n1CCS(=O)(=O)NC(C)C 1499390081 GLBGJJIIDFXORB-SOUVJXGZSA-N 450.631 0.841 0 10 JCAE CCCNC(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2ncccn2)CC1 1501167131 HMPZWWXCAYENOI-INIZCTEOSA-N 462.580 0.213 0 10 JCAE CCOc1ncccc1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C)C1 1502926087 DFCUQRYMGSRBJI-WBVHZDCISA-N 466.564 0.678 0 10 JCAE CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN(CC(=O)N2CCCC[C@@H]2C)CC1 1503256491 HTBFVJUHRUGMDX-SFHVURJKSA-N 490.634 0.693 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(n2cc(Cl)cn2)CC1 1503406741 BWOGCYNDHCSZOO-HNNXBMFYSA-N 470.987 0.812 0 10 JCAE COc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCCC[C@@H](S(C)(=O)=O)C2)cn1 1504263038 DYAVJRSXCIPOAF-GOEBONIOSA-N 486.620 0.744 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC(C(F)(F)F)CC3)n2CCNC(=O)C2CC2)C1 1505138896 CXYADIRAWAQLKR-OAHLLOKOSA-N 494.540 0.916 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H]4CCC(=O)N4)n3CCCCCCO)C[C@@H]2C)CC1 1508276082 VOJCYTJUVQVMEF-DFQSSKMNSA-N 461.611 0.771 0 10 JCAE C[C@@H](C(=O)NC1CC1)N1CCN(c2nnc(COc3ccccc3F)n2CCS(C)(=O)=O)CC1 1508430259 CORKORQYRIMNRF-INIZCTEOSA-N 494.593 0.830 0 10 JCAE CC(C)NC(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCCN(Cc2cnn(C)c2)CC1 1509703371 DSCJKAMJIIGFRJ-KRWDZBQOSA-N 495.654 0.249 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc(Cc2cccnc2)n1CC1(O)CCS(=O)(=O)CC1 1509744486 FJNHGBCSYICGNS-UHFFFAOYSA-N 450.565 0.164 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)c3ccccc3)CC2)n1C[C@H]1CCOC1 1510206034 BJBFVRFJLDHAFI-DLBZAZTESA-N 462.576 0.887 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCS(=O)(=O)CC2)n1C[C@@H]1CCCCN1C1CC1 1510219469 HQRHYSCGNCISNW-HOCLYGCPSA-N 460.626 0.140 0 10 JCAE Cc1ccn2cc(Cn3c(C(=O)NC(C)C)nnc3N3CCC(OCC(N)=O)CC3)nc2c1 1510691643 HLWQNZNBEUXJJA-UHFFFAOYSA-N 454.535 0.891 0 10 JCAE C[C@@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2C[C@]2(O)CCS(=O)(=O)C2)C[C@@H](C)S1 1512368141 CYWVBSGBCFDRQG-PJIJBLCYSA-N 466.589 0.805 0 10 JCAE CCN(C)C(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(OC[C@@H]2CCOC2)CC1 1515272457 CVZAFEDPXSHGOX-JKSUJKDBSA-N 472.612 0.389 0 10 JCAE CCN(Cc1cnn(C)c1)c1nnc([C@@H]2CCC(=O)N2)n1CCCN1CCC[C@H]1C(=O)N(C)C 1515641788 AAYWCIMXJVFPAL-OALUTQOASA-N 471.610 0.932 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(N(C)C)Cc2ccccc2C1 1517354588 ASXUALSCPCLVPF-LJQANCHMSA-N 495.671 0.760 0 10 JCAE CNC(=O)N1CCN(c2nnc(Cn3nc(C)cc3C)n2Cc2cccc(C(N)=O)c2)CC1 1517613810 AJUMUYYLYHFIBH-UHFFFAOYSA-N 451.535 0.748 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2ccncc2)nnc1N1C[C@@H](C)OC2(CCOCC2)C1 1517631278 DHMBDUGDEIXVBN-MRXNPFEDSA-N 450.565 0.587 0 10 JCAE COC(=O)CN(CCN1CCN(C)CC1)C(=O)C[C@@H]1CSCCN1C(=O)OC(C)(C)C 1524709100 CWCORZJSJSLQRF-QGZVFWFLSA-N 458.625 0.978 0 10 JCAE CC(=O)N1CCC(Cn2c([C@@H]3COCCN3C(=O)OC(C)(C)C)nnc2N2CCNC(=O)C2)CC1 1540950641 GWKTUOZEPXBELB-SFHVURJKSA-N 491.593 0.781 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(CC4CC4)n3CCCNS(C)(=O)=O)C[C@H]2C)CC1 1540973185 QAGKCHCIRCNTPP-XLIONFOSSA-N 481.667 0.549 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2Cc2cccnc2OCC(F)F)CCO1 1541076005 BQIQDGXXOQHRSD-HZPDHXFCSA-N 479.488 0.658 0 10 JCAE CC(C)CC[C@](C)(O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)OC[C@@H]2C1 1541490901 HIGDGTALJAPPND-DOXZYTNZSA-N 458.585 0.716 0 10 JCAE Cc1cccc(C(=O)NCCn2c(C(=O)N3CCCC3)nnc2N2CCN(C)C(=O)[C@@H]2C)c1 1542517191 DDCWMAGTOFSWOE-KRWDZBQOSA-N 453.547 0.919 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(c2ccnn2C)CC1 1552887258 GGRVWNSABCZBCE-HNNXBMFYSA-N 450.569 0.238 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc(-c3ccccc3OC)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1554422029 HUISJVGTRPEGGJ-YCRPNKLZSA-N 463.560 0.466 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(C)(C)N1CCOCC1 1554463368 DXSGPHJZSYBEOH-INIZCTEOSA-N 456.613 0.253 0 10 JCAE CNS(=O)(=O)CCn1c(C2CCCC2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1554506419 DFWLSVNNLJONIE-UHFFFAOYSA-N 453.613 0.229 0 10 JCAE CO[C@@H](C)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCC[C@@H](N2CCCS2(=O)=O)C1 1554590986 DXFXBPOGJFFQHN-JKSUJKDBSA-N 463.564 0.965 0 10 JCAE COc1ccc(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C)C(=O)[C@@H]2C)cc1F 1554903591 HLRNEIQNNSHSOQ-KGLIPLIRSA-N 468.555 0.946 0 10 JCAE COCCN(C)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2cccc(F)c2)C(=O)C1 1555526666 BFICGFWDPRHTJC-GOSISDBHSA-N 459.526 0.800 0 10 JCAE C[C@@H]1CN(C2CCOCC2)CCN1c1nnc(-c2ccccn2)n1CCS(=O)(=O)N(C)C 1555950422 FXPMDFHKXNDIAD-QGZVFWFLSA-N 463.608 0.921 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCCN2CCOCC2)C1 1595991495 NVWXYYRJHWAAFS-VQTJNVASSA-N 482.651 0.597 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(C4CC4)n3CCNS(C)(=O)=O)C[C@H]2C)CC1 1596137991 YVYURJFRTTVQDH-QAPCUYQASA-N 453.613 0.084 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(CC(C)C)n3CCC[C@@H]3NC(=O)NC3=O)C[C@@H]2C)CC1 1596144824 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CC[C@](O)(C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1)c1cccc(Cl)c1 1618484075 DYAJORAJXRTNDV-FXAWDEMLSA-N 457.980 0.385 0 10 JCAE CO[C@]1(Cn2c(Cn3nc(C)cc3C)nnc2N2CCN(S(C)(=O)=O)CC2)CCOC1 1619060887 HBRVCQXBUNOCIX-IBGZPJMESA-N 453.569 0.027 0 10 JCAE COCCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cc(OC)ccc1OC 1619869529 HRQGAFDZRRUDAB-GOSISDBHSA-N 469.564 0.759 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCCCCC3)n2CCCN2CCOC2=O)C1 1620171634 GVMKGKUGUQBPES-MRXNPFEDSA-N 456.569 0.834 0 10 JCAE O=C(Cn1c(C(=O)Nc2ccccn2)nnc1N1CC[C@@H](C(=O)NCC(F)(F)F)C1)NCC1CC1 1620375449 BQLCOALEBXIKIC-CQSZACIVSA-N 494.478 0.956 0 10 JCAE CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(CNS(C)(=O)=O)o1 1620921613 DGZBUPXQDZWGER-CQSZACIVSA-N 459.521 0.953 0 10 JCAE CCCC(=O)NC[C@@H]1CCCN(C(=O)CNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)C1 1626417318 BOVBCKVEPCQBAU-HNNXBMFYSA-N 459.590 0.523 0 10 JCAE CC(=O)N1CCN(C(=O)CCNC(=O)C2(C3(O)CN(C(=O)OC(C)(C)C)C3)CCC2)CC1 1627308743 LFGHYSDSIGCKGF-UHFFFAOYSA-N 452.552 0.336 0 10 JCAE 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CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)N3CCS(=O)(=O)CC3)CC2)cc1 1653296923 BOYLHNBOOHLMQJ-UHFFFAOYSA-N 459.546 0.020 0 10 JCAE COC(=O)c1cc(S(=O)(=O)N2CCC[C@H](CS(N)(=O)=O)C2)ccc1Br 1661588613 BZSCGAIUGRWHOS-JTQLQIEISA-N 455.352 0.925 0 10 JCAE CC(=O)N1CCCCC[C@H]1C1CCN(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2)CC1 1661995681 AXDGOKRIDLNESM-SFHVURJKSA-N 450.627 0.312 0 10 JCAE CCc1nnc(O)c(CNC(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)c1CC 1680662378 CWYZKXKDTIHGAJ-UHFFFAOYSA-N 456.551 0.965 0 10 JCAE CC(=O)N1CCN(c2nnc(CNC(=O)c3cccs3)n2CCCNS(C)(=O)=O)[C@H](C)C1 1690857731 MNRVJMFIPCCGEN-CQSZACIVSA-N 483.620 0.266 0 10 JCAE CC(C)CN1CCN(c2nnc(-c3cnccn3)n2Cc2cccc(OCC(N)=O)c2)CC1=O 1692425885 DOGKBMRPDBOIGD-UHFFFAOYSA-N 464.530 0.952 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)CCN2CCOC(C)(C)C2)n1CCCN1CCC(O)CC1 1692502731 ASCMYDWMJSGNEH-UHFFFAOYSA-N 465.643 0.810 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncccn3)CC2)n1C[C@@H]1CCCCO1 1692792599 DPYWPNDBCADUCF-CVEARBPZSA-N 450.569 0.574 0 10 JCAE C[C@](O)(Cn1c(CN2CCCC2=O)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1)c1ccco1 1692807339 DCIYDQNBERVISD-KKSFZXQISA-N 480.591 0.667 0 10 JCAE CC[C@@H](C)c1nnc(N2CCN(CC(=O)NC3CC3)CC2)n1CCN1CCCS1(=O)=O 1694129034 DHSCCBALVHVIDD-MRXNPFEDSA-N 453.613 0.228 0 10 JCAE CCc1nn(C)c(CC)c1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CCNS(C)(=O)=O 1694609261 CLLOYYIUTWSWGS-CQSZACIVSA-N 487.652 0.072 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3cnccn3)n2CCCN2CCCO[C@H](C)C2)C1 1695949541 FSEWNBHBVJJRPP-MSOLQXFVSA-N 478.623 0.754 0 10 JCAE CCOc1ccnc(N2CCN(c3nnc(C(=O)NC(C)C)n3CC(C)(C)C(=O)NC)CC2)n1 1696167177 GUSASIKNTQZPPX-UHFFFAOYSA-N 473.582 0.704 0 10 JCAE CN(Cc1ccc([S@@](C)=O)cc1)c1nnc([C@H]2CCC(=O)N2)n1CC(=O)N1CCOCC1 1696686205 GTJPYURMFAYFHI-HYJWCJBQSA-N 460.560 0.462 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(COc3ccccc3OC)n2CC2(N(C)C)CCOCC2)CCO1 1696972219 CQKYNRBEANOVSK-FQEVSTJZSA-N 488.589 0.928 0 10 JCAE COCC(=O)N1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCCN(C)C(C)C)CC1 1697706168 HSMFYDUXUNDBIC-UHFFFAOYSA-N 458.567 0.951 0 10 JCAE COCC[C@](C)(O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(N2CCCCC2=O)CC1 1697922234 AMRBJQBKMVUBKJ-IERDGZPVSA-N 486.639 0.657 0 10 JCAE CSC1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC[C@@H](NC(C)=O)C2)CCN(C)CC1 1698358447 DHCZGRLMNRVSHL-NVXWUHKLSA-N 487.696 0.821 0 10 JCAE CC(C)CN1CCN(c2nnc(C(=O)N3CCCC3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1706502343 AUQJCLUKGOAOIQ-UHFFFAOYSA-N 468.624 0.232 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H](C)[C@@H](C)S(C)(=O)=O)n1C[C@]1(O)CCc2ccccc21 1706848613 GCIJWIBNZUQKCE-YJPQMCDFSA-N 499.659 0.980 0 10 JCAE Cc1cccc(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@H](C)C2)n1 1707612925 GQHUJLCBLXJBPS-AEFFLSMTSA-N 450.565 0.782 0 10 JCAE Cc1cc(C)n(C[C@H]2CN(c3nnc(-c4ccc[nH]4)n3CCS(=O)(=O)N(C)C)CCO2)n1 1707838273 ADOIQSBZLZKVST-QGZVFWFLSA-N 462.580 0.883 0 10 JCAE CC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1708125230 HFYQRYSUDNGVST-SJORKVTESA-N 490.652 0.271 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2C[C@@H](C)O[C@H](C)C2)CC1 1710328558 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CO[C@@H]1COCC[C@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(F)(F)CC1 1749231695 AANRQMRXBUBTFV-HRCADAONSA-N 479.550 0.898 0 10 JCAE CS(=O)(=O)NC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(O)CCCCCC2)CC1 1750212771 HFLRWHRDBBXXQV-MRXNPFEDSA-N 489.664 0.784 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)Cc3ccccc3F)CC2)n1CC(=O)NCC1CC1 1750963689 DZSZHONPYXXGFE-UHFFFAOYSA-N 485.564 0.973 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](c3ccc(F)c(F)c3)C2)n1Cc1ncn(C)n1 1751228942 BIXVIJPDJCKUPA-BLLLJJGKSA-N 482.517 0.921 0 10 JCAE CC(C)c1nnc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1CCC(=O)NCc1ccccc1 1760936805 GFXKELLZVCMZRP-UHFFFAOYSA-N 495.588 0.575 0 10 JCAE CCn1cc(CN(C)c2nnc([C@H](C)NS(C)(=O)=O)n2CC2CCN(C(C)=O)CC2)cn1 1765304037 HZECVNHONNNWGB-HNNXBMFYSA-N 466.612 1.000 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCOC3)n2C[C@]2(N(C)C)CCSC2)CC1 1765638460 AGSPHGDOAVUDDC-LAUBAEHRSA-N 451.641 0.477 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(C)(C)CCOC)CC1 1765648509 BMULGGICPIYPCF-HNNXBMFYSA-N 459.617 0.803 0 10 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HLTSVSSFTCPYTG-MRXNPFEDSA-N 453.565 0.576 0 10 JCAE NC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)CSCC(=O)N2CCOCC2)CC1 1632398178 CTYJNBXZQWETAQ-LJQANCHMSA-N 454.980 0.603 0 10 JCAE CC[C@@H]1CN(C(=O)CNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)[C@H](CC)CN1C(C)=O 1634990500 GFLQHYHPFUAIAO-HZPDHXFCSA-N 459.590 0.616 0 10 JCAE CC[C@H]1CN(C(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C[C@H](C)S1(=O)=O 1635009964 BBLMVDMKAGCZPG-ROUUACIJSA-N 457.618 0.725 0 10 JCAE CS(=O)(=O)c1ccc(C(=O)N2CCCC[C@H]2CNS(N)(=O)=O)cc1Br 1635447732 GUQDXOUYUDWMMT-NSHDSACASA-N 454.368 0.640 0 10 JCAE COCc1nc2n(n1)C[C@H](NC(=O)c1cc(S(N)(=O)=O)c(Br)s1)CC2 1635642930 HKELPKVHXQXEBT-SSDOTTSWSA-N 450.340 0.641 0 10 JCAE CN(C)C(=O)CN1[C@H]2CC[C@H]1CC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)C2 1636112223 AGNUCFMXLFMUKS-BURNTYAHSA-N 458.559 0.958 0 10 JCAE CN(Cc1ccccn1)C(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1641181081 HIFSANCPOFVTGD-UHFFFAOYSA-N 452.558 0.788 0 10 JCAE CCN1CCN(C(=O)Cc2ccc(NC(=O)NC[C@H]3CCN(S(C)(=O)=O)C3)cc2)CC1 1659670418 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CCN(CC)CC(=O)N1CCN(c2nnc(-c3cnccn3)n2C[C@]2(OC)CCOC2)CC1 1695642740 GLGUEFIKIREPDT-JOCHJYFZSA-N 458.567 0.531 0 10 JCAE CCN1CCN(C2CCN(c3nnc(CN4CCCC4=O)n3CCS(C)(=O)=O)CC2)C1=O 1695893787 HQNUVYCHGFRTAP-UHFFFAOYSA-N 467.596 0.171 0 10 JCAE CN(C)C(=O)[C@H]1CCCN1CCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC1CC1 1696578231 HRGIDRJLGWIVRG-MOPGFXCFSA-N 497.666 0.400 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1ccccc1F 1696840247 CLABNTWALPKRJM-KRWDZBQOSA-N 489.595 0.474 0 10 JCAE CNC(=O)CC1CCN(c2nnc(C(=O)NC(C)C)n2CC2(S(C)(=O)=O)CCC2)CC1 1696972190 CTWAFZRIQJWHES-UHFFFAOYSA-N 454.597 0.736 0 10 JCAE CNC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H](N2CCOCC2)C(F)(F)F)CC1 1697009453 CHRDVQUTEDSFAE-AWEZNQCLSA-N 476.504 0.141 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCCOC2)CC1 1697713889 DVBDASMPQFGKHF-LSDHHAIUSA-N 458.585 0.046 0 10 JCAE C[C@H]1CN(c2nnc(-c3ccccn3)n2C[C@@H]2CCCCS2(=O)=O)CCN1S(C)(=O)=O 1698454012 BWIABJUIJNLWRG-HOTGVXAUSA-N 468.605 0.778 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)Nc4ccccn4)n3CCC(=O)N(C)C)C[C@@H]2C)CC1 1706000818 NPWZDFAEXMKANN-PKOBYXMFSA-N 497.604 0.393 0 10 JCAE C[C@@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1)N(C)Cc1ccccc1 1706798605 FXPLTWOFMBNWDZ-HKUYNNGSSA-N 491.618 0.068 0 10 JCAE Cc1ccccc1-c1nnc(N2CCS(=O)(=O)CC2)n1CCS(=O)(=O)N1CCSCC1 1707652355 DPNKOSLPNDCNGB-UHFFFAOYSA-N 485.657 0.867 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCOc1cccc(C)c1 1709188735 AYZXSTXMMTWEPU-RBUKOAKNSA-N 492.602 0.713 0 10 JCAE CCCCN(C)C(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1709586486 GUTOQRWYBWSZPU-QFIPXVFZSA-N 498.650 0.441 0 10 JCAE CCN(C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)NC(C)C)CC1)S(C)(=O)=O 1709975982 FEQFDUDJWIWOPV-OAHLLOKOSA-N 455.585 0.004 0 10 JCAE CCn1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N[C@@H]3CCCC[C@@H]32)cn1 1710183811 HTOQXDUPFMSLFM-IMJJTQAJSA-N 450.569 0.400 0 10 JCAE CCN1CCC[C@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cnn(C)c2)CC1 1710236689 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Cc1nc(NC(=O)[C@@H]2[C@@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)ncc1I 2080682715 LWPZTIINNHLRON-VWYCJHECSA-N 464.260 0.669 0 10 JCAE CC(C)(C)OC(=O)N1CC(NS(=O)(=O)c2cc(C(=O)O)oc2Br)(C(N)=O)C1 2162447229 XHUWKYIEEYOMLQ-UHFFFAOYSA-N 468.282 0.493 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H]2CCO[C@]2(CNC(=O)[C@@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)C1 2237812359 PMPKDVVCLLBOLV-LTUQMJGPSA-N 485.578 0.860 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)CNC(=O)[C@H]1Cc2nc[nH]c2CN1C(=O)OC(C)(C)C 2270654569 QTBFWXKYBTUGBF-OAHLLOKOSA-N 469.539 0.436 0 10 JCAE CC1(C)[C@H](CNS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)CCS1(=O)=O 2286031493 PJEMAFSLMVEJMH-LSDHHAIUSA-N 462.546 0.499 0 10 JCAE O=C(N[C@H](CS(=O)(=O)N1CC[C@H]2CC[C@@H](C1)S2(=O)=O)C(=O)O)OCc1ccccc1 2286055343 CANMQONRMFNFGW-OWCLPIDISA-N 460.530 0.347 0 10 JCAE CC(C)(C)OC(=O)NC[C@H]1C[C@H](O)CN1C(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C 2299138475 OTOCSBQPBPLFCA-RDBSUJKOSA-N 465.569 0.411 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N1C[C@H](O)CC12CN(C(=O)OC(C)(C)C)C2 2313910052 BDYOIEVAMWISIB-KGLIPLIRSA-N 477.580 0.507 0 10 JCAE Cc1ccc(C=CC(=O)Nc2nc(N3CCN(CCO)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 2331754480 CEEFCSSTZPDIDH-LJQANCHMSA-N 474.587 0.712 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@@](O)(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H]3COC[C@@H]32)[C@H](O)C1 2332488445 WCCIPCNWQCDBDH-YNZWCRRESA-N 471.551 0.566 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)N[C@H]1COC2(CCN(C(=O)OC(C)(C)C)CC2)C1 2344092724 LDFLTZBOPPYKHF-OAHLLOKOSA-N 473.567 0.909 0 10 JCAE COC[C@@]1(C(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)CCO1 2358557004 GKJVDUQLDBPPHG-JEZSTIGHSA-N 489.566 0.096 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@H](O)[C@H](O)[C@H]1C(=O)N1C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](CO)[C@H]2C1 2358665916 PYJNGFLXUVQTFH-PCCRXHMLSA-N 485.578 0.404 0 10 JCAE CC(C)(C)OC(=O)NCc1cn(CCN[C@]2(C(=O)O)COCCN(C(=O)OC(C)(C)C)C2)nn1 2378018018 YGOWSTGWVUXTHS-NRFANRHFSA-N 484.554 0.983 0 10 JCAE COc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 2526482 GCLAFEGUXXHIFT-YBMLVBOTSA-N 462.407 0.059 0 10 JCAE biogenic,in-vitro CCN(CC)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 8583423 FJBWELYPROSFND-UHFFFAOYSA-N 470.617 0.604 0 10 JCAE CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 15954763 RMVJOURLGRAWJE-HUUCEWRRSA-N 456.540 0.609 0 10 JCAE biogenic O=C(NCCN1CCOCC1)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2 20779936 RJQMRZKVVQFXQD-UHFFFAOYSA-N 467.935 0.341 0 10 JCAE COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1 59732983 XJQKYCNSLNPXDD-XMHBHJPISA-N 462.407 0.059 0 10 JCAE endogenous,in-man NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)cs2)cc1 65097526 WFVONCKMLBYZNW-UHFFFAOYSA-N 499.552 0.719 0 10 JCAE COC(=O)c1ccc(C(=O)OC)c(N2C(=O)C[C@@H](SC[C@H](NC(C)=O)C(=O)O)C2=O)c1 102310266 NCMRMALMWUQUPY-GXTWGEPZSA-N 452.441 0.214 0 10 JCAE CN(C)[C@@H]1C(=O)/C(=C(/N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12 136734392 HXPZLYXFFSKHJA-VRAHSWJASA-N 464.858 0.108 0 10 JCAE CCCS(=O)(=O)N1CCCC[C@H]1C(=O)N1CCN(c2ccccc2S(=O)(=O)NC)CC1 514479664 VOYOVYWTGICDOF-SFHVURJKSA-N 472.633 0.838 0 10 JCAE CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(CCn3ccc(O)nc3=O)o2)cc1 585182087 PQQXKEHRFPZEEX-UHFFFAOYSA-N 451.486 0.921 0 10 JCAE COc1cc(-c2cc(C(=O)N3CC(S(=O)(=O)CC(=O)NC4CC4)C3)n[nH]2)cc(OC)c1OC 585329462 YPBQPOHERGQXJM-UHFFFAOYSA-N 478.527 0.620 0 10 JCAE O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)C(=O)N1CCC[C@@H]1C1CC1 590877321 DWKBOBWLTBULJO-HXUWFJFHSA-N 492.598 0.884 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCCCC34OCCO4)c2)CC1 1127649569 BAFKEBQQBOOLEG-LJQANCHMSA-N 451.545 0.955 0 10 JCAE CN(C)S(=O)(=O)N[C@@H](CNC(=O)CNS(=O)(=O)c1cccc(F)c1)C1CCCC1 1142021377 GPFOWOUIZDGKHM-INIZCTEOSA-N 450.558 0.175 0 10 JCAE CNC(=O)N[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)C1 1154802838 BBGZCTCLXOVKFA-KRWDZBQOSA-N 451.549 0.073 0 10 JCAE CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)OC)C[C@@H](O)C3)CC2)cc1 1164657940 GKCWNNYTIQLZLO-DLBZAZTESA-N 454.545 0.868 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3CCC(OCCO)CC3)CC2)c1 1193042667 ASHXUTZPFNWSBD-UHFFFAOYSA-N 453.561 0.195 0 10 JCAE CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)N1CC(=O)N[C@@H](C)C1 1197539343 CTIAJHIYFZKSLQ-HNNXBMFYSA-N 453.565 0.906 0 10 JCAE CC(C)CN1CCN(c2nnc(-c3cnn(C)c3)n2CCC(=O)N2CCOCC2)[C@H](C)C1=O 1287759686 DNWBYWAFEVRKAI-QGZVFWFLSA-N 458.567 0.621 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc([C@H]2CCC(=O)N2)n1Cc1ccccc1CN1CC[C@H](O)C1 1288218007 HJLOIUKVGQBBOZ-VQTJNVASSA-N 469.590 0.805 0 10 JCAE C[C@H]1CCC[C@@]1(O)Cn1c(C(=O)N2CCCC2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1291077352 AKFMZEUDAAWSFY-HRAATJIYSA-N 468.624 0.925 0 10 JCAE C[C@@H]1CN(c2ccc(Cn3c([C@H]4CCC(=O)N4)nnc3N(C)[C@H](C)CS(C)(=O)=O)cn2)CCO1 1291194612 ARTYJGMCTBRXOB-JFIYKMOQSA-N 491.618 0.767 0 10 JCAE CCN(CC)C(=O)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](COC)C1 1295322643 CHCNQVCEAJUIMH-SJORKVTESA-N 457.597 0.680 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(S(C)(=O)=O)CC3)n2C[C@@H](C)N(CC)CC)CCOC1 1296660640 GJDOPYTWWJJOQR-XLIONFOSSA-N 458.629 0.742 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](OCC2CC2)C1 1297785054 IBTHEAGQFHTGDJ-DLBZAZTESA-N 475.637 0.515 0 10 JCAE CN(C)C(=O)CCn1c(C(=O)N2CCCC2)nnc1N(C)[C@H]1CCCN(c2cccnn2)C1 1297982271 BBVPTGWMWWNRGD-KRWDZBQOSA-N 455.567 0.888 0 10 JCAE COc1ccccc1Cc1nnc(N2CCC(C(N)=O)CC2)n1CCS(=O)(=O)N(C)C 1300551482 GXCHUWDCGIRKMZ-UHFFFAOYSA-N 450.565 0.471 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H]3CCOC3)n2Cc2ccc(S(C)(=O)=O)cc2)CC1 1300910075 BORIIYTUALTTRA-KRWDZBQOSA-N 477.587 0.965 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3C[C@]3(C)COCCO3)C[C@@H]2C)CC1 1301710357 YVNFBBHSYUNXEN-MFSJNOQSSA-N 491.637 0.601 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(CC4CC4)n3CCS(=O)(=O)N(C)C)C[C@H]2C)CC1 1301767081 PGFWZDSTGVIYRV-VQIMIIECSA-N 467.640 0.111 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(NS(C)(=O)=O)CC2)n1CCNC(=O)c1cccs1 1303372688 BOTCPGSSKYFHHS-UHFFFAOYSA-N 483.620 0.426 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc(-c2cccn2C)n1CC1(O)CCS(=O)(=O)CC1 1303773276 HGVXIKSHMGCHML-CQSZACIVSA-N 459.594 0.093 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H]2CCCN(c3cccnn3)C2)n1CCC(=O)N(C)C 1303804905 AZGDMJHJCSJNRD-HOTGVXAUSA-N 479.611 0.262 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(CNC(=O)c3cnn(C)c3)CC2)n1[C@@H]1C[C@@H]1C 1303835593 BYRVRNUFJIRFFG-GRDNDAEWSA-N 464.596 0.849 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(CNC(=O)C(F)(F)F)CC2)n1CCn1cncn1 1303835646 CZBKUPIRNVUQCE-LBPRGKRZSA-N 493.516 0.075 0 10 JCAE CCn1cccc(Cn2c(C(=O)NC(C)C)nnc2N2CCCN(CC(=O)N3CCCC3)CC2)c1=O 1313848044 ADUFRJOHSSNBHE-UHFFFAOYSA-N 498.632 0.781 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CCC[C@@H](C(=O)NC)C2)CC1 1313948739 HOSMFIRQQFWTQU-RBUKOAKNSA-N 462.643 0.652 0 10 JCAE CCNC(=O)c1cccc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(CC(=O)NC3CC3)CC2)c1 1313982847 CDFZPPZNYCUUAM-UHFFFAOYSA-N 496.616 0.615 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)c1ccccc1 1315029457 CHQQYWNEEUKOFB-INIZCTEOSA-N 483.616 0.617 0 10 JCAE COc1ccc(-c2nnc(N3CCN(C)C(=O)C3)n2CCNC(=O)c2cc[nH]n2)cc1OC 1315421612 ASSRNEHFDDCIHJ-UHFFFAOYSA-N 454.491 0.394 0 10 JCAE COCC[C@@](C)(O)Cn1c(-c2ccccn2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1315966769 HNPRLNPCXGVARG-JOCHJYFZSA-N 459.551 0.702 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCOCC3)n2CCc2cccc(F)c2F)C1 1316354793 HZSYYQPTMJUBNY-INIZCTEOSA-N 457.503 0.969 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)C2CCC2)C1 1359371195 GUSOCGBIEBIEFP-AEFFLSMTSA-N 454.597 0.858 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC3(CCN(C)C3=O)CC2)n1C[C@@H](C1CC1)N(C)C 1360687929 BPPIQTNBTBQUJS-RDJZCZTQSA-N 467.640 0.677 0 10 JCAE CNC(=O)Cc1ccc(NC(=O)N2CCC(NS(=O)(=O)NCC(F)(F)F)CC2)cc1 1465043591 IETRFTYJHHGVCL-UHFFFAOYSA-N 451.471 0.958 0 10 JCAE NC(=O)CC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1(C(F)(F)F)CC1 1468156811 GSYZDGLLDJZNHE-LLVKDONJSA-N 451.423 0.581 0 10 JCAE COc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C[C@@H](C)O)[C@@H](C)CO)CC2)cc1OC 1477966497 ACMNDGHQXJFCHH-LSDHHAIUSA-N 459.565 0.630 0 10 JCAE 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0.446 0 10 JCAE CN(C)[C@@H]1CC[C@@H]2[C@H](C1)OCCN2C(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1 1631020672 FIEVMSCTXNOGTN-ZJXIFLPPSA-N 455.552 0.660 0 10 JCAE CCNS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC[C@H](CN(C)S(C)(=O)=O)C1 1655291629 DGBLUFOOYLFWEY-CQSZACIVSA-N 453.608 0.277 0 10 JCAE CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1CCCC[C@@H]1CS(N)(=O)=O 1655337592 HXTXTAKGLBSGAU-MRXNPFEDSA-N 458.606 0.359 0 10 JCAE Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1N(C)C 1666427026 GZZZSPGYFTULSY-UHFFFAOYSA-N 456.546 0.448 0 10 JCAE CCN1CCN(C[C@@H](C)CNC(=O)N(C)CCN(C)c2ccc(S(N)(=O)=O)cc2)CC1 1677508376 GOIOFCOHYPDMGR-SFHVURJKSA-N 454.641 0.685 0 10 JCAE CC(C)NC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2([S@](C)=O)CC2)CC1 1692570084 BLTXDPTWUSSCPU-MYGHRHJXSA-N 488.680 0.489 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(C(=O)N3CCOCC3)CC2)n1C[C@@H]1CCC[C@H](O)C1 1692773533 CWFVBMKYMLHMRY-SCTDSRPQSA-N 498.650 0.515 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](N3CCCS3(=O)=O)C2)n1CCc1cccnc1 1692788109 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1711903874 GQZFWHQQYGZBBC-HNNXBMFYSA-N 486.620 0.221 0 10 JCAE COC[C@H](C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1712137683 BYZBSGQLKDRESZ-BZUAXINKSA-N 463.626 0.228 0 10 JCAE COC[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(C)(C)N2CCC(OC)CC2)CCO1 1712295987 HYUNEYYIPCQGFF-IEBWSBKVSA-N 485.651 0.921 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN(C)CC(F)(F)F)CC1 1722745428 DORXZWBSEFWVPI-ZDUSSCGKSA-N 483.561 0.830 0 10 JCAE CC(C)N1CCC[C@@H](Cn2c(CN3CCCC3=O)nnc2N2CCC(OCC(N)=O)CC2)C1 1723542720 AWYHSSPKNIZDPC-GOSISDBHSA-N 461.611 0.992 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)C[C@H]2COc3ccccc3O2)n1CC(=O)N(C)C 1723922694 FROWWVFNTZKZHY-KGLIPLIRSA-N 452.537 0.253 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCN(C(=O)C3CC3)CC2)n1C[C@@H]1CCCOC1 1723942488 FLVAMNLSYUYENX-HOTGVXAUSA-N 454.597 0.764 0 10 JCAE Cc1cccc(NC(=O)CN2CCN(c3nnc(C)n3CCN3CCCS3(=O)=O)CC2)c1C 1724531419 GEKWMOMNUGKNAE-UHFFFAOYSA-N 475.619 1.000 0 10 JCAE CC[C@H](C)NC(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(C(C)C)CC1 1727099006 GATYWTRLKPXJIF-OALUTQOASA-N 499.682 0.836 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2C[C@H](C)O[C@H](C)C2)CC1 1728671398 DQXPQNJKNHNKDG-YVSFHVDLSA-N 471.628 0.943 0 10 JCAE CCNC(=O)N1CCN(c2nnc(-c3ccc(OC)cc3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1728672566 IBXGFCZIQLVFEC-UHFFFAOYSA-N 492.602 0.745 0 10 JCAE CN(C)C(=O)C1(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC(NS(C)(=O)=O)CC2)CCCC1 1729293273 BXWYISFXIUMFRP-MRXNPFEDSA-N 481.623 0.396 0 10 JCAE COCCN1C[C@@H](Cn2c(C(=O)NC(C)C)nnc2N2CC[C@H](Oc3ccccn3)C2)CC1=O 1730776039 DIZVSUAQFKSGHM-ROUUACIJSA-N 471.562 0.964 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)N3CCOCC3)CC2)n1Cc1nccc(C(F)F)n1 1741672846 FLQSFJJOUVONCA-UHFFFAOYSA-N 493.519 0.766 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](Cc3cnn(C)c3)C2)n1CC(=O)NCC(F)(F)F 1741921510 BABGMOGZYXFSOU-OLZOCXBDSA-N 492.528 0.369 0 10 JCAE CC1(C)CN(c2nnc(C(=O)Nc3ccccn3)n2CC2(O)CCS(=O)(=O)CC2)CCO1 1742002034 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CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 105790486 FQCPZFVKYBCPFU-FQEVSTJZSA-N 450.561 0.244 0 10 JCAE CN(C(=O)c1ccc(NC[C@@H]2CNc3nc(N)[nH]c(=O)c3N2)cc1)[C@@H](CCC(=O)O)C(=O)O 116486741 LSWVIBWGGIFHHW-OLZOCXBDSA-N 459.463 0.060 0 10 JCAE CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NC(Cn2nccn2)Cn2nccn2)cc1 585366308 WQCHHTCLDVTFPJ-UHFFFAOYSA-N 460.564 0.721 0 10 JCAE CS(=O)(=O)Cc1ccc(C(=O)[C@@H]2C[C@@H](NC(=O)CN3C(=O)c4ccccc4C3=O)CCN2)cc1 585824682 WXSTVPXZFIMFBD-PXNSSMCTSA-N 483.546 0.947 0 10 JCAE COC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1C(=O)NC[C@@H]1C(=O)O 757539153 FOGKCRXJEYTXSW-YSIASYRMSA-N 467.478 0.856 0 10 JCAE CN1CCN(C(=O)c2ccccc2NC(=O)[C@@H](CC(N)=O)NC(=O)c2ccccc2F)CC1 1141582781 DNWXWVXFIMKRSI-LJQANCHMSA-N 455.490 0.826 0 10 JCAE COCCN(C[C@@H](O)C(F)(F)F)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 1144154653 FVFHIIUTMSIAEF-OAHLLOKOSA-N 458.430 0.858 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCc3nnc(C)s3)C[C@@H]2C)CC1 1286886603 GBYSVIXLDUHESP-MAUKXSAKSA-N 489.650 0.808 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3CCCO3)n2CCS(=O)(=O)N2CCSCC2)[C@H](C)C1 1286886672 HKRQUIPNLSEBME-NVXWUHKLSA-N 472.637 0.565 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC(=O)N(C)C[C@@H]2C)n1Cc1cccc(Cn2ccnc2)c1 1288799702 GNBLNKZXKNFBII-IRXDYDNUSA-N 486.602 0.848 0 10 JCAE CCN(C[C@@H]1CCN(c2nnc(C(=O)NC(C)C)n2Cc2nnn(C)n2)C1)CC(F)(F)F 1295748116 HZXWUTRCUYLJBO-ZDUSSCGKSA-N 458.493 0.699 0 10 JCAE CCN1CCCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C(=O)NC 1296084870 AOMHGSXWXBXRFE-KSZLIROESA-N 485.655 0.304 0 10 JCAE CCNC(=O)C1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@H](OC)C2)CCC1 1296262829 CSWWYVGHRIMUOW-DLBZAZTESA-N 484.623 0.533 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(-c2cnccn2)nnc1N1CC[C@H](N2CCCC2=O)C1 1297735692 CKFBWPVECYREAN-INIZCTEOSA-N 462.580 0.608 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(N(C)C)CCCCC1 1298980966 BGXHLINWQFKYTA-ROUUACIJSA-N 499.682 0.694 0 10 JCAE CNS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1C[C@H](C)O[C@@H](C(F)(F)F)C1 1299316401 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JGDBKLATJLPRPA-YGSHXTJESA-N 499.465 1.005 0 10 JCAE in-vitro O=C(CN1[C@@H]2CS(=O)(=O)C[C@H]2N[C@H]2CS(=O)(=O)C[C@H]21)Nc1cccc(Cl)c1Cl 583927705 MBQVKIBIUNSXLO-XJFOESAGSA-N 468.384 0.168 0 10 JCAE NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN(Cc3nc(-c4ncccn4)no3)C2)cc1 585223412 JUDWTXDNAOZAQC-MRXNPFEDSA-N 471.543 0.745 0 10 JCAE Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)Cn3cnc4ccccc4c3=O)CC2)n1 585469753 CIABTUPGKJCNNY-UHFFFAOYSA-N 462.558 0.596 0 10 JCAE O=C(NCCCN1CCCS1(=O)=O)C(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1 587981874 XWUAOZMOUCNCLF-UHFFFAOYSA-N 450.439 0.459 0 10 JCAE CC(=O)N1CCN(C(=O)CCNC(=O)CCc2nc(O)c3cnn(-c4ccccc4)c3n2)CC1 730785052 CWDBWQMMXKOLOK-UHFFFAOYSA-N 465.514 0.651 0 10 JCAE CCOC(=O)[C@H]1CCCN(C(=O)[C@H](C)OC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C1 924208685 AHAIUUHVSQGCGG-RDJZCZTQSA-N 497.570 0.400 0 10 JCAE C[C@@H]1CN(C(=O)Cn2cc(NC(=O)[C@@H](CO)NC(=O)OCc3ccccc3)cn2)C[C@@H](C)O1 1148579445 FXDMFKXYCXNFOL-GPMSIDNRSA-N 459.503 0.745 0 10 JCAE CC(=O)N[C@](C)(C(=O)N[C@@H]1CCC[C@H]1CNS(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 1155196124 BCLUGOFESKJGQA-YJLNNSPDSA-N 459.590 0.276 0 10 JCAE O=C(OCc1ccccc1)N1CCN(S(=O)(=O)CCN[C@@H](CO)[C@@H]2CCCOC2)CC1 1195134281 AYNQHFPSUVUHLQ-UXHICEINSA-N 455.577 0.648 0 10 JCAE CNC(=O)CNC(=O)c1cccc(NC(=O)NC2CCN(S(=O)(=O)C(C)(C)C)CC2)c1 1217007900 GFVNTPPETLKVAJ-UHFFFAOYSA-N 453.565 0.877 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCS(=O)(=O)C2)C1 1286850546 HGPHWHAXWBGONC-SQNIBIBYSA-N 487.648 0.310 0 10 JCAE CC(=O)N1CCN(CCn2c(-c3cccn3C)nnc2N2CCC(N(C)S(C)(=O)=O)CC2)CC1 1286890692 CBVFEIVIBKWJNG-UHFFFAOYSA-N 492.650 0.308 0 10 JCAE CC(C)C(=O)N1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2([S@](C)=O)CC2)CC1 1287108473 BPSSBTLEJUTOKT-JTBPQFFMSA-N 471.649 0.786 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc(-c3cnccn3)n2Cc2cnn(C)c2C)CC1 1295337460 GTEOJYICECQBQY-UHFFFAOYSA-N 452.567 0.816 0 10 JCAE CN(C(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21 1295409891 ATLQWYRIUMFJNC-RHSMWYFYSA-N 455.964 0.808 0 10 JCAE CCOC(=O)CNC(=O)[C@@H]1COCCN1C(=O)[C@@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 1296997192 ATQRZVFOHYTWLV-HOTGVXAUSA-N 453.536 0.930 0 10 JCAE CN(C)C(=O)Cn1c(-c2ccc3c(c2)OCCO3)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1297998348 HICVCWFBARALMJ-OAHLLOKOSA-N 478.575 0.570 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(Cc3ccccc3F)n2CC(=O)N2CCOCC2)CC1 1298014532 AYQMJBGXNWSWBR-UHFFFAOYSA-N 473.553 0.077 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc(CN2CCCC2=O)n1CC[C@@](C)(O)c1ccccc1 1298205215 AEJIIRFVOGAGKQ-XMMPIXPASA-N 470.574 0.993 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1Cc1ccoc1 1298740106 BOWRNXXIKBJOBU-UHFFFAOYSA-N 482.588 0.822 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc(COc3cccc(C)c3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1299094293 CAPMMUUINDHTQW-JTSKRJEESA-N 477.587 0.678 0 10 JCAE COc1ccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N(C)C[C@@H]2C)cc1OC 1300186386 FNFZRJILYVHWME-UONOGXRCSA-N 466.564 0.621 0 10 JCAE CS(=O)(=O)CCn1c([C@H]2COc3ccccc3O2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1302464657 ATONBFJLKYJIOH-CRAIPNDOSA-N 499.615 0.601 0 10 JCAE Cc1ccc(Cn2c(C(=O)NC(C)C)nnc2N2CCN([C@@H](C)C(=O)NC3CC3)CC2)cn1 1304344512 BSHNEJOIQZKPOS-KRWDZBQOSA-N 454.579 0.957 0 10 JCAE C[C@H]1C[C@@H](C)CN(CCCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](S(C)(=O)=O)C2)C1 1304923863 GKKURMXGIQTSSC-MHORFTMASA-N 490.696 0.880 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3cnccn3)n2CCCN2CCCCCC2=O)CC1 1313991912 CVJURLPIKRDSOX-UHFFFAOYSA-N 469.594 0.786 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(CC)n2CCS(=O)(=O)Cc2ccccc2)C1 1314006787 GPAHLTIKSUNHOW-QGZVFWFLSA-N 455.606 0.974 0 10 JCAE Cn1nncc1Cn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CCC[C@H](C(N)=O)C1 1314934706 GYTAACJRJZKABN-AWEZNQCLSA-N 457.926 0.740 0 10 JCAE CNC(=O)CCn1c(-c2ccc(C)o2)nnc1N1CCC[C@@H](S(=O)(=O)N(C)CCOC)C1 1315044730 HHAWSBBYGYKNJL-MRXNPFEDSA-N 468.580 0.859 0 10 JCAE COc1ccc(Cn2c(Cc3ccccn3)nnc2N2CCN(CC(=O)N(C)C)CC2)cn1 1315500723 HCKTXKZEAHMBDN-UHFFFAOYSA-N 450.547 0.926 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)N4CCCC4)n3CCCC(=O)N(C)C)C[C@@H]2C)CC1 1359398495 ZVRZFJZJYPNEEC-AZUAARDMSA-N 488.637 0.371 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)CCC(F)(F)F)n1CCN1CCCS1(=O)=O 1360660748 IDQZQBKEVHZYEL-LLVKDONJSA-N 462.520 0.312 0 10 JCAE COc1cc(N2CCS(=O)(=O)CC2)ccc1NC(=O)[C@H](C(C)C)N1CCCS1(=O)=O 1435955284 FMSMKVBXBFGWHD-SFHVURJKSA-N 459.590 0.929 0 10 JCAE CC(C)N1CCN(CCCC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)CC1 1464120208 GKCYWPUKVKVTIN-BGYRXZFFSA-N 459.657 0.291 0 10 JCAE CN(Cc1nnc2n1CCNC2=O)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 1471856431 DAIFNQZQFFDMRM-JTQLQIEISA-N 458.953 0.548 0 10 JCAE Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)C[C@H](O)CN3CCOCC3)CC2)cc1 1477409007 HLJGTQXPNZKXIE-IBGZPJMESA-N 454.593 0.483 0 10 JCAE Cc1noc(C)c1CN(C)c1nnc(CN2CCCC2=O)n1CCN1CCCS1(=O)=O 1493042827 HTMLWOCVFWPQMW-UHFFFAOYSA-N 451.553 0.677 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)c2ccccc2)CCO1 1494343249 HXBLRUTUCRZWQY-HZPDHXFCSA-N 454.574 0.879 0 10 JCAE CCN1CCN([C@@H](C)Cn2c(C(=O)N3CCCC3)nnc2N2CCN(C(=O)NC)CC2)CC1 1502309491 GIZONBCBSPUXFB-SFHVURJKSA-N 461.615 0.002 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(C3CC3)n2C[C@@H](N2CCOCC2)C(F)(F)F)C1 1502474266 CNYMSGUKVWHOLP-LSDHHAIUSA-N 466.530 0.937 0 10 JCAE CCO[C@@]1(c2nnc(N(C)CCS(C)(=O)=O)n2Cc2cccn(CC)c2=O)CCOC1 1502654233 DCKPMXSENHAHHG-FQEVSTJZSA-N 453.565 0.641 0 10 JCAE COc1ccc(-c2nnc(N3CCCN(S(C)(=O)=O)CC3)n2CCC(=O)N(C)C)cc1 1504192309 CVEFORYSCNKFCO-UHFFFAOYSA-N 450.565 0.904 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H](c2ccccc2)N(C)C)CC1 1504534092 HAKMVNAMMFHTFA-MOPGFXCFSA-N 455.563 0.827 0 10 JCAE COCCN1C[C@@H](Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC(NC(=O)C(C)C)CC2)CC1=O 1504899451 FXHGHRMGFZWLTA-WMZOPIPTSA-N 475.594 0.465 0 10 JCAE CC(C)Cc1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1509210074 DRMJYCMIMGWDBA-LJQANCHMSA-N 481.667 0.503 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC3(CC2)CNC(=O)C3)n1Cc1cccc(CO)c1 1510195728 AUZREXUAYJZWGK-HNNXBMFYSA-N 462.576 0.535 0 10 JCAE C[C@H]1CCCN(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCCN(S(C)(=O)=O)CC2)C1 1512219719 FOPUTOWFRYVDPV-ROUUACIJSA-N 488.680 0.384 0 10 JCAE C[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)N2CCN(c3ccccc3)CC2)CCO1 1512379461 BVBGAWHPJJFWJF-ZWKOTPCHSA-N 491.618 0.462 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(C(C)(C)C)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1516974956 IEMWEDCUQYINRG-MRXNPFEDSA-N 455.629 0.067 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CCO[C@H]3C(C)(C)C)n2CCNS(C)(=O)=O)C1 1517511441 BHTIRFYHVUPSDI-BZUAXINKSA-N 456.613 0.708 0 10 JCAE CNC(=O)CCN(C)c1nnc(-c2ccc(OC)cc2)n1CCS(=O)(=O)N1CCSCC1 1517575696 DGNQWDBZBXPDNG-UHFFFAOYSA-N 482.632 0.905 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)N(C)Cc2ccccc2)C1 1517675347 HCNVGKIJMUPFSZ-QZTJIDSGSA-N 475.571 0.838 0 10 JCAE CO[C@H](C)Cn1c(CCCc2ccccc2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1517768039 BCWJOPRBNHIGKM-GOSISDBHSA-N 453.551 0.824 0 10 JCAE O=C1CN(S(=O)(=O)c2cccc(C(=O)NCc3nc(-c4cccc(F)c4)no3)c2)CCN1 1519726981 FXARCYUXMOKKBQ-UHFFFAOYSA-N 459.459 0.926 0 10 JCAE C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)C1 1535357833 GGBFPPPTJXFNME-SOUVJXGZSA-N 456.565 0.914 0 10 JCAE CC(C)Cc1nnc(N2CCC(CN3CCOCC3)CC2)n1CC1(O)CCS(=O)(=O)CC1 1541447951 BULGKABHQQAGCD-UHFFFAOYSA-N 469.652 0.965 0 10 JCAE CC(C)N1CCN(c2nnc(C3CCN(c4ncccn4)CC3)n2CCS(=O)(=O)N(C)C)CC1 1541628362 CCMCAXHLYXWUSF-UHFFFAOYSA-N 491.666 0.874 0 10 JCAE C[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C2CCOCC2)C1)N(C)C 1541855360 HSVQIBRUANRPFM-NEWSRXKRSA-N 470.640 0.814 0 10 JCAE C[C@H]1COCCN1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ccccn2)CC1 1541942298 AUGFBYKUBFERJR-ZWKOTPCHSA-N 478.623 0.331 0 10 JCAE Cc1ccc(F)c(CN(C)c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2nncn2C)c1 1542408238 GKCFBUUYDFJAAF-QGZVFWFLSA-N 478.554 0.872 0 10 JCAE CCN(C1CCN(c2nnc(CC(C)C)n2CCC(=O)N2CCOCC2)CC1)S(C)(=O)=O 1547391536 HJVVMNPOINFCOG-UHFFFAOYSA-N 470.640 0.976 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(COc3ccc(F)cc3)n2C[C@]2(O)CCN(C)C2)C1 1547786103 CVVXYGBKRHROLN-NQIIRXRSSA-N 482.582 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O=C(N[C@@H](CO)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc(F)cc1 1290357541 AVSAFGIMJZENRO-KRWDZBQOSA-N 459.503 0.330 0 10 JCAE Cc1nc(C[C@@H]2CCCN(c3nnc(C(=O)N4CCCC4)n3CCS(=O)(=O)NC(C)C)C2)no1 1290441511 HXXZZNXOEJYGQZ-KRWDZBQOSA-N 494.622 0.992 0 10 JCAE Cc1nc2ccccc2n1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1290474088 HLJGJGFLVZDBDV-GDBMZVCRSA-N 495.631 0.870 0 10 JCAE Cc1nn(C)c(C)c1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCOC2(CCOCC2)C1 1290552921 CHNQINLRYYPOAY-HNNXBMFYSA-N 467.596 0.673 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H](C)CN2CCOCC2)CCN1CCOC 1293582811 FXLSLNZJUOUUQR-VAMGGRTRSA-N 463.627 0.745 0 10 JCAE CCN(CCCn1c([C@@H]2CCC(=O)N2)nnc1N1C[C@H](C)O[C@@]2(CCO[C@H]2C)C1)S(C)(=O)=O 1295810221 FEPILZHFQAPTKH-IAGYGMIVSA-N 484.623 0.674 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(CN3CCCC3=O)n2Cc2c(CC)nn(C)c2CC)C1 1296337987 HNSDHPFROVVPIQ-INIZCTEOSA-N 492.650 0.825 0 10 JCAE CN(CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](C(N)=O)C1)CC(F)(F)F 1298673717 AXXDYGBUFPQSNR-QWHCGFSZSA-N 452.503 0.376 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@](C)(O)c2cccs2)CC1 1300871195 CPDMYYFYXZBXKY-LIRRHRJNSA-N 486.620 0.153 0 10 JCAE COCC[C@@H]1CCN(c2nnc(CNC(=O)c3cccs3)n2CC(=O)N2CCOCC2)C1 1301522776 DQNKRQXKFJLNKV-INIZCTEOSA-N 462.576 0.991 0 10 JCAE CC(=O)N1CCN(CCn2c(Cc3c(F)cccc3F)nnc2N2CC(=O)N(C)C[C@H]2C)CC1 1301770984 QWYXKVHBYVPDSB-MRXNPFEDSA-N 475.544 0.978 0 10 JCAE CO[C@H]1CN(c2nnc(-c3cc(Br)c[nH]3)n2C[C@@]2(O)CCS(=O)(=O)C2)C[C@H]1OC 1302406625 CLNWUROWPHEPIE-VBQJREDUSA-N 490.380 0.435 0 10 JCAE CS(=O)(=O)NC[C@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCC=CO2)C1 1302484206 DNJZWISRHMQUGY-SJORKVTESA-N 452.581 0.972 0 10 JCAE Cc1ccc(-c2nnc(N3CC[C@](C)(C(N)=O)C3)n2CCS(=O)(=O)N2CCSCC2)o1 1304308558 BCBGOMBFAVOROB-IBGZPJMESA-N 468.605 0.927 0 10 JCAE Cc1nc(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@@H](C(C)C)C2)n[nH]1 1304683460 GIFLXQUKPMFQSY-CVEARBPZSA-N 468.584 0.141 0 10 JCAE CC(C)[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C)C1)N1CCOCC1 1305188775 HEQOVPAJKZRHPN-CEXWTWQISA-N 486.639 0.193 0 10 JCAE CC[C@H](C)[C@@](C)(O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1305324197 BHOVZWMIEWGSEP-YRNRMSPPSA-N 491.680 0.838 0 10 JCAE CCC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCN(CCOC)CC2)CCC1 1305904584 FISZYKHJRAFWLI-GOSISDBHSA-N 470.640 0.960 0 10 JCAE CNC(=O)[C@H]1CCCN([C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C1 1307466705 GFWIWTVSQOWBLH-IRXDYDNUSA-N 452.577 0.801 0 10 JCAE CCN1C[C@@H](C)N(c2nnc(CN3CCCC3=O)n2CCN2CCN(C(C)=O)CC2)C[C@@H]1C 1313872547 BAFXKPHHVYKKOT-RBUKOAKNSA-N 460.627 0.484 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(Cn3nc(C)cc3C)n2CC2([S@](C)=O)CCC2)CC1 1313988811 DBFUTISCERFSOJ-XIFFEERXSA-N 476.651 0.699 0 10 JCAE CN(CC(C)(C)CN1CCOCC1)c1nnc(-c2cccnc2)n1C[C@@]1(O)CCS(=O)(=O)C1 1314713094 DCJVOHRFTBYMRV-QFIPXVFZSA-N 478.619 0.684 0 10 JCAE CN(Cc1nccs1)c1nnc(C(=O)N2CCCC2)n1CCS(=O)(=O)N1CCSCC1 1314772938 HHRSHOQFUJFCFQ-UHFFFAOYSA-N 485.661 0.986 0 10 JCAE CNC(=O)c1cccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(c3ncccn3)CC2)c1 1314976748 BHYVIYCFTLXHMO-MRXNPFEDSA-N 499.601 0.413 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(-c3ccc[nH]3)n2Cc2ccccc2S(=O)(=O)N(C)C)CCO1 1359447900 FHPCVMGTVUGWGC-SFHVURJKSA-N 487.586 0.913 0 10 JCAE COC(=O)[C@H]1C[C@@H](C)CCN1C(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1 1435994599 COVAQFLLAQQIJT-HNAYVOBHSA-N 451.545 0.953 0 10 JCAE COC(=O)CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1)C(=O)OC 1448964584 ABWHZBLAJPNOEL-JKIFEVAISA-N 456.517 0.709 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NC(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)C1 1468046670 HFBCCGSOQPMWLL-CGTJXYLNSA-N 469.560 0.854 0 10 JCAE COC(=O)C[C@H](O)CNC(=O)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C 1470894299 AWNONFRSXMBZCN-WFASDCNBSA-N 451.339 0.792 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc(CN2CCCC2=O)n1Cc1ccc(C[S@](C)=O)cc1 1494126015 AGYVBTVBOCDPBA-FTDQSSOUSA-N 458.588 0.994 0 10 JCAE CCCC(=O)N[C@H]1CCCN(c2nnc(-c3cnn(C)c3)n2C[C@H]2CCN(S(C)(=O)=O)C2)C1 1499883912 BWPWUVVYAQIDOG-WMZOPIPTSA-N 478.623 0.845 0 10 JCAE CCOC(=O)N1CCN(c2nnc(Cc3ccccn3)n2CCS(=O)(=O)N(C)C)CC1 1502504002 GVRBFVWSHYNOGE-UHFFFAOYSA-N 451.553 0.434 0 10 JCAE CCO[C@@H]1C[C@@H](N(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)C1(C)C 1502946210 BFRKUVRDZMFJHA-RRFJBIMHSA-N 463.626 0.369 0 10 JCAE CCOCc1nnc(N2CCC(Nc3cccnn3)CC2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1503061440 HRRPLRAGJVQUGP-MRXNPFEDSA-N 464.596 0.967 0 10 JCAE CCS(=O)(=O)C[C@@H](C)N(C)c1nnc(C(=O)Nc2ccccn2)n1C[C@]1(OC)CCOC1 1503234628 BAEWTHPJOCNEJW-FOIQADDNSA-N 466.564 0.990 0 10 JCAE CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(c2ncc(F)cn2)CC1 1503251070 FLZMWFLQQRHEGR-UHFFFAOYSA-N 454.532 0.107 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(COC)CCOCC2)CC1 1503824176 CWPXKJNOPIVGKS-MRXNPFEDSA-N 470.596 0.085 0 10 JCAE COc1cccc(C(=O)NCCn2c(-c3cnn(C)c3)nnc2N2CC[C@@](C)(C(N)=O)C2)c1 1504319286 ADZQRLLVTLJOQO-JOCHJYFZSA-N 452.519 0.819 0 10 JCAE NC(=O)C1CCN(c2nnc(-c3ccc[nH]3)n2CCS(=O)(=O)N2CCSCC2)CC1 1505329378 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FVEJQEHEBSWOPM-UHFFFAOYSA-N 477.610 0.750 0 10 JCAE CCc1nnc(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)n1CC1(O)CCN(C(C)C)CC1 1513889189 AFSFADAFTQLATO-LJQANCHMSA-N 484.667 0.707 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@H](C(N)=O)C3)n2CC2(N(C)C)CCOCC2)CCOC1 1516191197 AVRPDRXYIRJZDS-HTAPYJJXSA-N 450.584 0.743 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(CNC(=O)c3cccs3)n2CC2(O)CCCC2)CC1 1516981224 IDFHHEOWFJOJSL-UHFFFAOYSA-N 475.619 0.785 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCc2cccc(F)c2F)CCO1 1517533581 GUQCVVRPNFHHJX-SWLSCSKDSA-N 472.518 0.360 0 10 JCAE CNC(=O)CCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1ccc(CN2CCCC2=O)cc1 1517580345 GXCDYFCIAWSDTP-LJQANCHMSA-N 488.614 0.923 0 10 JCAE COC(=O)[C@H]1CCN(c2nnc(-c3ccc(OC)cc3)n2CC2(O)CCS(=O)(=O)CC2)C1 1517667427 BVYPQWHEZCRSIM-INIZCTEOSA-N 464.544 0.893 0 10 JCAE CO[C@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(CO)c2)C1 1518583663 HEGLXYZABKMZDZ-RBUKOAKNSA-N 465.576 0.767 0 10 JCAE COC[C@H]1CN(c2nnc([C@@H]3CCO[C@H]3C(C)(C)C)n2CCS(=O)(=O)N(C)C)CCO1 1518938390 BINLLHOYMJSUFB-BRWVUGGUSA-N 459.613 0.940 0 10 JCAE CN(CC(=O)N(CC(F)F)C1CCN(S(C)(=O)=O)CC1)S(=O)(=O)c1ccccc1 1519127227 DTPFXCAAMVHBSK-UHFFFAOYSA-N 453.533 0.825 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2cc(F)cc(OC)c2)CC1=O 1519217295 ACHUPYYEPAVFKG-INIZCTEOSA-N 481.550 0.671 0 10 JCAE CC(=O)N1CCC(Cn2c(Cn3nc(C)cc3C)nnc2N(C)CCNS(C)(=O)=O)CC1 1540950414 AJKAQNMWPDDNKZ-UHFFFAOYSA-N 466.612 0.384 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H]4CCCCO4)n3CCOCCCO)C[C@@H]2C)CC1 1541000924 IEOGWXHZWKVIOK-CEWLAPEOSA-N 464.611 0.908 0 10 JCAE Cc1cccc(-c2nnc(N(C)CC(=O)N3CCOCC3)n2CCC(=O)N2CCOCC2)n1 1542545282 CNUKDUJEBSJZRE-UHFFFAOYSA-N 457.535 0.192 0 10 JCAE Cc1cccc(-c2nnc(N3CCCC[C@H](S(C)(=O)=O)C3)n2CC(=O)N2CCOCC2)n1 1542623452 BHJYYYDNXHSCFB-KRWDZBQOSA-N 462.576 0.911 0 10 JCAE CN(c1ccc(CNC(=O)CNS(=O)(=O)c2ccc3c(c2)COC3)cc1)S(C)(=O)=O 1542959117 BIYJRYSYUGUBKI-UHFFFAOYSA-N 453.542 0.707 0 10 JCAE CCCNC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC2CCOCC2)CC1 1547242539 GMOZZZTYFRPHKR-LJQANCHMSA-N 482.651 0.645 0 10 JCAE CCN(c1nnc(CC2CC2)n1CCS(=O)(=O)N1CCSCC1)[C@@H]1CCS(=O)(=O)C1 1547380126 GENUFCRPYYNLIR-MRXNPFEDSA-N 477.678 0.623 0 10 JCAE CCN1CCN([C@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CCC[C@@H](C(=O)NC3CC3)C2)CC1 1547699201 FIRIYEPYWFDUES-RTBURBONSA-N 474.654 0.937 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3ccccc3F)n2CCC(=O)N2CCOCC2)CC1 1547764857 GRJNGKIWMGCYPQ-UHFFFAOYSA-N 473.553 0.591 0 10 JCAE CCO[C@]1(c2nnc(N(C)CCS(C)(=O)=O)n2C[C@H](N2CCOCC2)C(F)(F)F)CCOC1 1547871995 AQEFHWHCATUSNJ-MAUKXSAKSA-N 499.556 0.674 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCCC2)C1 1554404646 HQZJRDCZMJEPOB-UWJYYQICSA-N 483.639 0.059 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@H]2CCC(=O)N2)n1C[C@]1(N2CCOCC2)CCSC1 1554464346 BYOYMEBKUBHUKT-IIBYNOLFSA-N 465.624 0.400 0 10 JCAE COCCN(C)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCC2(CC1)COC(=O)N2 1555523493 FMSWTJWOHSNUTQ-UHFFFAOYSA-N 458.523 0.582 0 10 JCAE CO[C@H]1CN(c2nnc(-c3cnccn3)n2CCCN2CCC[C@H]2C(=O)N(C)C)C[C@H]1OC 1555788450 ASFFUKVTCKHEOV-GBESFXJTSA-N 458.567 0.528 0 10 JCAE CS(=O)(=O)CCCn1c(CN2CCCC2=O)nnc1N1CCCN(C(=O)C2CC2)CC1 1555804799 GFIOLGFPKQWBEI-UHFFFAOYSA-N 452.581 0.284 0 10 JCAE CN(C)S(=O)(=O)c1cccc(CNC(=O)CCN2CCN(C(=O)[C@H]3CCCO3)CC2)c1 1556708732 CYGGKPCOISFURU-LJQANCHMSA-N 452.577 0.266 0 10 JCAE COC(=O)[C@@H]1CCN(C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)C[C@@H]1C 1557682781 AOSSFEGMPXKKCZ-UAGQMJEPSA-N 460.574 0.426 0 10 JCAE Cc1nonc1CNC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br 1558190274 AGONZHIDYYTLDA-CYBMUJFWSA-N 459.322 0.990 0 10 JCAE NS(=O)(=O)c1ccc(N2CCN(CC(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)cc1 1559481139 FKENSYXBYSKZNS-UHFFFAOYSA-N 457.556 0.987 0 10 JCAE COc1ccc(CCN2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CCC(N)=O)N[C@]32C(=O)Nc3ccccc32)cc1OC 1565532790 PLSZGUKEHOQKNU-PEGZGNFISA-N 492.532 0.932 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(CC(C)(C)O)CC2)o1 1584198321 FDXIXFIUNDZGTD-HNNXBMFYSA-N 457.549 0.525 0 10 JCAE CC(C)CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(N)=O)CCOCC1 1606918239 FJUQDRSIECLAFG-MRXNPFEDSA-N 472.612 0.375 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(N3CCN(C(C)C)CC3)CC2)n1C[C@@]1(O)CCO[C@H]1C 1608416129 DBZNBRZNHRWARP-CYFREDJKSA-N 477.654 0.951 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC3(CC2)COC(=O)N3)n1C[C@@H](C)N(C)C1CC1 1611690015 ARUMAYSUJUPTRI-ZIAGYGMSSA-N 455.585 0.450 0 10 JCAE Cc1cccc(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(S(C)(=O)=O)CC2)n1 1612225428 CNFJQVJSIZEEIQ-MRXNPFEDSA-N 468.605 0.208 0 10 JCAE CCCNC(=O)Cn1c(-c2nn(CCC)c(=O)c3ccccc23)nnc1N1CCO[C@@H](C(=O)NC)C1 1614979340 FULPLMSYYZGHPU-GOSISDBHSA-N 496.572 0.542 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCCN2CC)CC1 1615333206 FZEFTVSLBFSAER-ZWKOTPCHSA-N 484.671 0.956 0 10 JCAE CCN1CCN(CCCn2c(-c3cccc(OC)c3)nnc2N2CCO[C@H](C(=O)NC)C2)CC1 1615888803 HEVNIVATAXVUKW-NRFANRHFSA-N 471.606 0.933 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C(=O)OC)CC3)n2C[C@H](C)N2CCOCC2)CCOC1 1616249062 HOWUFZYRRZLULG-LAUBAEHRSA-N 452.556 0.539 0 10 JCAE CCO[C@@]1(c2nnc(N3CCO[C@@](C)(c4cnn(C)c4)C3)n2CC(=O)N(C)CC)CCOC1 1616267526 CGCPOPWLRFPPSC-YADHBBJMSA-N 461.567 0.894 0 10 JCAE CN(Cc1ncnn1CC(F)F)c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H]1CCCCS1(=O)=O 1618030344 BJVXZVNUTWMVCS-STQMWFEESA-N 472.522 0.690 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@H]2COc3ccccc3O2)n1CC1(C(N)=O)CCOCC1 1618554108 HVQYYOQSTRVACZ-CRAIPNDOSA-N 472.546 0.891 0 10 JCAE CNC(=O)c1cccc(Cn2c(CN3CCCC3=O)nnc2N2CCN(CCOC)[C@H](C)C2)c1 1618616049 AVPIWAOFCJINOE-GOSISDBHSA-N 469.590 0.965 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2CCCn2nc(C)cc2C)CCO1 1618682825 AGXQAYBVYDGSBJ-QGZVFWFLSA-N 467.534 0.780 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CCCN(C)C(=O)OC(C)(C)C)CCO1 1618699728 BSYLFPMLYUSVMV-CABCVRRESA-N 465.555 0.437 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2C[C@H](C)[C@@H](C)C2)c1 1618837891 FFQUJTUXISYOFX-KKUMJFAQSA-N 470.621 0.937 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCCCO2)nnc1N1CCN(CC(=O)N2CCCCC2)CC1 1618843447 BFLLSQJUYUUHJE-GOSISDBHSA-N 483.639 0.203 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](c2cccc(F)c2)C1 1618844608 HKDLYFLVDWOIMO-HOTGVXAUSA-N 471.580 0.862 0 10 JCAE COC1CCN(C(C)(C)Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)[C@H]2CCS(=O)(=O)C2)CC1 1619506923 HCOAOVNIVZGWDG-RDJZCZTQSA-N 468.624 0.742 0 10 JCAE COC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2cccnc2)C[C@H](C)O1 1619746831 GNVKWGXEIITWDV-YTQUADARSA-N 480.591 0.489 0 10 JCAE COCC[C@H]1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CCN(S(C)(=O)=O)C2)C1 1619806339 FNYHJZHIPKPQGP-IAGOWNOFSA-N 454.597 0.545 0 10 JCAE C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)n(C)c2)C1 1624439967 ABLWDOAEDKBHCB-INIZCTEOSA-N 451.593 0.482 0 10 JCAE CCN1C(=O)C[C@@H](C(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)[C@@H]1c1cccc(C)c1 1625261240 HWHLTZDJACNSID-UTKZUKDTSA-N 454.531 0.393 0 10 JCAE O=C(CN1CCN(C(=O)c2cc(Br)cs2)CC1)N[C@@H]1CCS(=O)(=O)C1 1628650683 DBIUIXHTKSKSQH-GFCCVEGCSA-N 450.380 0.572 0 10 JCAE C[C@H](c1cccc(N2CCCS2(=O)=O)c1)N(C)C(=O)CN1CCN(S(C)(=O)=O)CC1 1634645675 BQJXNTFAGDHILZ-MRXNPFEDSA-N 458.606 0.323 0 10 JCAE CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCC[C@@H](N3CCCCC3=O)C2)c1 1635061625 HLOMWOKJDIKUJX-QGZVFWFLSA-N 450.561 0.670 0 10 JCAE C[C@@H](NC(=O)CN1CCN(CC(=O)Nc2ccc(Br)cc2)CC1)C(=O)N(C)C 1642002662 AKWBAVODWVTEGN-CQSZACIVSA-N 454.369 0.598 0 10 JCAE CC(=O)c1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1 1653740367 BOAOWXWYFADVFK-KDOFPFPSSA-N 457.574 0.351 0 10 JCAE CC(=O)c1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1 1653740368 BOAOWXWYFADVFK-KSSFIOAISA-N 457.574 0.351 0 10 JCAE COC(=O)Cn1cc(S(=O)(=O)N2CCNC(=O)[C@H]2c2ccccc2Br)cn1 1663216899 CHQZDFRTGDVOBF-OAHLLOKOSA-N 457.306 0.680 0 10 JCAE O=C1NCCN(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cn2)[C@@H]1c1cccs1 1669217268 GFAUBEBNRJHDMM-MRXNPFEDSA-N 451.530 0.869 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(-c4cnccn4)n3CC(=O)NC(C)C)C[C@@H]2C)CC1 1690864867 YURYIFUIMABOGY-QFBILLFUSA-N 455.567 0.249 0 10 JCAE CC(C)[C@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)c2cc[nH]n2)C1 1691925375 AZEFVKKIOWEECT-WMZOPIPTSA-N 494.622 0.637 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)CCCc2ccccc2)n1CC1(O)CCS(=O)(=O)CC1 1692767098 BEOGTDSAMOGHJR-QGZVFWFLSA-N 499.659 0.897 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H]2c2cnn(C)c2)n1C[C@@]1(O)CCO[C@@H]1C 1692788104 DRFLASFKXWSWDS-ZDXGLAPJSA-N 453.569 0.503 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CCOCC3)C[C@H]2C)n1CC1(C(N)=O)CCCC1 1692792950 FVXVDCDIZIXLHF-IAGOWNOFSA-N 497.666 0.624 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCOC(C)(C)C1 1692799506 DSWAMOLARHVZTJ-JKSUJKDBSA-N 477.653 0.160 0 10 JCAE Cc1ccc(NC(=O)c2nnc(N3CCNC(=O)C3)n2CCCN2CCC(O)CC2)cc1C 1693119558 HAOOBGGTJZDQRK-UHFFFAOYSA-N 455.563 0.930 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC(OCC(N)=O)CC3)n2C[C@H](C)N2CCOCC2)n1 1693424798 BERXLAQYHLNJRR-SFHVURJKSA-N 460.583 0.331 0 10 JCAE Cc1nc2n(n1)CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCC(=O)N1CCCCCC1)C2 1693440154 DUIXOOFNNFWSRT-HNNXBMFYSA-N 479.611 0.601 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(C(=O)NC(C)C)nnc1N1CC[C@@](C)(C(=O)NC)C1 1696486615 FMMANUZNEAHZMF-LJQANCHMSA-N 457.601 0.050 0 10 JCAE CS(=O)(=O)CCCn1c(C2CC2)nnc1N1CCN(S(=O)(=O)Cc2ccon2)CC1 1698304060 HZFLLTUBHORXMN-UHFFFAOYSA-N 458.566 0.230 0 10 JCAE CC(C)(C)c1nnc(N2CCN3C(=O)OC[C@H]3C2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1706117937 DGESESVTDWIQNC-MRXNPFEDSA-N 455.519 0.480 0 10 JCAE CC(C)C(=O)NCCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCCCC1 1706235593 FGQXRMGRYIHPQP-KRWDZBQOSA-N 486.639 0.515 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCNC(=O)CC2)n1Cc1ccc(N2CCO[C@@H](C)C2)nc1 1706625103 FILDGSRGACBKEN-INIZCTEOSA-N 456.551 0.411 0 10 JCAE C[C@@H](CN1CCOCC1)Cn1c(Cc2cccnc2)nnc1N1CCC(OCC(N)=O)CC1 1706824994 HNJILNGAJGQQGT-SFHVURJKSA-N 457.579 0.703 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCCN(S(C)(=O)=O)CC2)n1CCCN1CCCCC1 1706884497 FIBQSRDWAXVDEP-QGZVFWFLSA-N 491.684 0.236 0 10 JCAE Cc1ccc(NC(=O)C2CCN(c3nnc(C(=O)NC(C)C)n3CC(=O)N3CCOCC3)CC2)nc1 1707523830 HGFCZUFSDWJDRJ-UHFFFAOYSA-N 498.588 0.834 0 10 JCAE CCN(C[C@@H]1CCCO1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(N)=O)CCCC1 1710118950 CSMLIFABZWEBBL-DLBZAZTESA-N 484.623 0.662 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@H](N4CCCC4=O)C3)n2CCNS(C)(=O)=O)CCOC1 1710465276 DVPWMPRTBWSRIY-OXJNMPFZSA-N 470.596 0.071 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCc2cccc(C)n2)CCO1 1711363175 ABIQDGMWYXVGFN-AEFFLSMTSA-N 462.576 0.468 0 10 JCAE CNC(=O)CCn1c(-c2sc(N3CCOCC3)nc2C)nnc1N1CCC(C(=O)NC)CC1 1711395865 BOBJHGMVKNPGFA-UHFFFAOYSA-N 476.607 0.645 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccccc2F)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1711419509 FYUOOVZUBIWRMW-UHFFFAOYSA-N 474.584 0.494 0 10 JCAE COC1(Cn2c(CN3CCCC3=O)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)CCCC1 1711631608 DBYGQHLBLQPYSY-INIZCTEOSA-N 454.597 0.830 0 10 JCAE COc1ccccc1Cc1nnc(N2CCN(c3nccnc3C)CC2)n1CCNS(C)(=O)=O 1711981458 CCCXLAUGWLMVPQ-UHFFFAOYSA-N 486.602 0.852 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC[C@H](C(N)=O)C3)n2C[C@@H]2CSCCS2)C1 1712706192 HVQIGCZFZXFCMU-RRFJBIMHSA-N 490.677 0.161 0 10 JCAE NC(=O)C1(Cn2c([C@H]3CCOC3)nnc2N2CCC(C(=O)NCC(F)(F)F)CC2)CCOCC1 1712888145 FPCHIEWBZPRCNU-HNNXBMFYSA-N 488.511 0.959 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCN2CCCCC2)C1 1722829808 FXNMVXFAUIPBSP-AEFFLSMTSA-N 455.629 0.727 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H](CN(C)S(C)(=O)=O)C2)n1CC(=O)NCC(F)(F)F 1723599208 FDCWYPPCKJKGMW-CYBMUJFWSA-N 497.544 0.203 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@](C)(O)c2ccco2)CC1 1723651344 FWRCVLUCJWRDGN-QHCPKHFHSA-N 473.578 0.661 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](CN3CCOCC3)C2)n1C[C@H]1CCOC1 1723946497 BEZHOUAFRHRQQP-RCCFBDPRSA-N 456.613 0.473 0 10 JCAE CCN1CCCC[C@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCN1CCOCC1 1728591304 AGNMBIODKCGFGM-PMACEKPBSA-N 499.682 0.254 0 10 JCAE CCO[C@]1(c2nnc(N3CCC4(CC3)COC(=O)N4)n2CCNC(=O)C(C)C)CCOC1 1728797573 GWKNFLJFALJICV-OAQYLSRUSA-N 450.540 0.781 0 10 JCAE COc1ccc(-c2nnc(N3CCCN(S(C)(=O)=O)CC3)n2C[C@@]2(O)CCO[C@H]2C)cc1OC 1730082999 DBEXGRQRJQTPAY-AOMKIAJQSA-N 495.602 0.974 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471.610 0.409 0 10 JCAE CC(C)(O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)(C)C)CC1 1287096182 BDQCPPJKQXTTHS-MRXNPFEDSA-N 458.629 0.693 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)CC(=O)N2CCOCC2)n1C[C@@](C)(O)c1ccc(F)cc1 1288032259 DFZSLVXOPOTOOQ-JOCHJYFZSA-N 462.526 0.758 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(S(C)(=O)=O)CC2)n1Cc1ccc2c(c1)COC2 1288828553 FMUAFUNOTWZXTL-CQSZACIVSA-N 483.616 0.980 0 10 JCAE CC1CCN([C@H](C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)N(C)C[C@H]3C2)CC1 1291140561 AJXVAVFWGWEGNS-SQNIBIBYSA-N 482.655 0.565 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2CCN2CCOC[C@@H]2C)CC1 1291827810 BWHJNZDHPRNQPJ-MOPGFXCFSA-N 478.642 0.174 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(C[C@@H]3CCOC3)CC2)n1CCN1CCCS1(=O)=O 1292126114 HIAYAXPENAVSIC-SFHVURJKSA-N 497.666 0.391 0 10 JCAE O=C(CN1CCN(C(=O)CSc2nc3ccccc3o2)CC1)N[C@@H]1CCS(=O)(=O)C1 1293905517 DAOFQUSSHXIBAX-CQSZACIVSA-N 452.558 0.367 0 10 JCAE CCn1cnnc1Cn1c([C@@H]2CCOC2)nnc1N1CCC(N(C)S(=O)(=O)CC)CC1 1295962677 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C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC([C@@H]3CCOC3)CC2)n1CCCN1CCC(O)CC1 1303832810 AMLBNYYOSNFQBP-IEBWSBKVSA-N 484.667 0.988 0 10 JCAE C[C@@H](Oc1ccccc1F)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1C[C@]1(O)CCN(C)C1 1303931411 COMWFYKYJUWSMP-IERDGZPVSA-N 482.582 0.705 0 10 JCAE C[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCO2)CCN1CC(F)(F)F 1305186606 BRDWDBVTQWOZRJ-XHSDSOJGSA-N 496.556 0.863 0 10 JCAE O=C(NCCN1CCSCC1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 1311932365 DQSVGTLEFVFSAK-UHFFFAOYSA-N 456.619 0.756 0 10 JCAE CCCNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)NCC2CC2)C1 1313463175 DPFYSJDCYSXPJY-SJORKVTESA-N 466.608 0.449 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2cnn(CC)c2)C1 1314003258 ICSAFPHRXHMFCB-INIZCTEOSA-N 450.569 0.297 0 10 JCAE CCO[C@@]1(c2nnc(N3CC[C@@H](C(=O)NCC(F)(F)F)C3)n2CC(=O)NCC(F)F)CCOC1 1314100034 FJXRHCJFCGYDRE-XIKOKIGWSA-N 498.453 0.816 0 10 JCAE CCOCc1nnc(N2CCN(S(C)(=O)=O)CC2)n1CCNC(=O)c1ccccc1F 1314394971 CDTKCMMJXVGOOR-UHFFFAOYSA-N 454.528 0.465 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc(C(=O)NC(C)C)n2CCNC(=O)c2cccc(OC)c2)C1 1314984129 AXDSJEZVQVMCAY-KRWDZBQOSA-N 471.562 0.817 0 10 JCAE CC(C)C(=O)NC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCOC2)CC1 1359625353 GKIRSIQPWFRFOX-IEBWSBKVSA-N 498.650 0.779 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC(=O)N(C)C[C@@H]2C)n1C[C@H]1CCCN1C(=O)OC(C)(C)C 1360666270 GQGFCNGSEKUDBE-HRCADAONSA-N 499.638 0.955 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(CN3CCOCC3)CC2)n1C[C@@H]1CCC[C@@H](O)C1 1360680574 FBRXTJRRPPCAHD-DFQSSKMNSA-N 484.667 0.988 0 10 JCAE O=C(CSCC(=O)Nc1cccc(Br)c1)NC[C@@]1(O)CCS(=O)(=O)C1 1449683561 BPPKDMHNHNSMMJ-HNNXBMFYSA-N 451.364 0.787 0 10 JCAE O=C(N[C@@H]1CCN(c2ccc(Cl)cc2F)C1=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1 1471010530 AUTGVGCHVCQHJK-WMLDXEAASA-N 452.914 0.881 0 10 JCAE Cn1c(=O)n(C)c2cc(S(=O)(=O)N3C[C@@H]4CCC[C@H]4[C@@H]3C(N)=O)c(Br)cc21 1475202686 GTUFZDCUALAMRQ-FEUHOPSXSA-N 457.350 0.914 0 10 JCAE O=C(NCCc1cn2c(n1)SCC2)N1CCN(S(=O)(=O)NCc2ccccc2)CC1 1478479204 HNBSPLNADHQRSJ-UHFFFAOYSA-N 450.590 0.893 0 10 JCAE C[C@@H]1C[C@H](CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)CC(=O)N2CCOCC2)CCO1 1493290169 GCQUXQFGMDWNDY-BRWVUGGUSA-N 472.612 0.389 0 10 JCAE C[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCOC[C@H]2C)CCN1CC(F)(F)F 1494601801 AYCUVPXMLVRROS-BBWFWOEESA-N 494.584 0.974 0 10 JCAE CCc1nnc(N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1499069896 FOAALVRFOLNUDH-WMZOPIPTSA-N 488.680 0.953 0 10 JCAE CCCNC(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H]1c1cnn(C)c1 1501147723 DFKZZZRBHMPEKC-HOCLYGCPSA-N 452.585 0.880 0 10 JCAE CCCNC(=O)Cn1c(-c2cccc(OC)c2)nnc1N1CCC(NS(C)(=O)=O)CC1 1501189007 BOWVKOKNIRGKND-UHFFFAOYSA-N 450.565 0.998 0 10 JCAE CCO[C@]1(c2nnc(N3CCCC[C@H](S(C)(=O)=O)C3)n2CCS(C)(=O)=O)CCOC1 1502698481 CAMBIFAPLHANFF-MAUKXSAKSA-N 464.610 0.378 0 10 JCAE CN1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC2CCS(=O)(=O)CC2)CC1=O 1503681331 AOCCMYRCZGGGML-UHFFFAOYSA-N 481.600 0.452 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCOc1cccc(F)c1 1503716305 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CS(=O)(=O)NC[C@@H]1CCCN(c2nnc([C@H]3CCCCO3)n2CC2(O)CCOCC2)C1 1519578053 FWXVJWSTFAIOFV-DLBZAZTESA-N 457.597 0.827 0 10 JCAE COC(=O)c1cccn(CC(=O)N2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)c1=O 1540753312 CHFIHNRWXCUFGK-UHFFFAOYSA-N 451.476 0.744 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2nccnc2C)C1 1541028785 IFQBLZKFBUTXHJ-ZBFHGGJFSA-N 450.569 0.334 0 10 JCAE CC(C)C(=O)NCCn1c([C@H]2CCOC2)nnc1N1CCN([C@H](C)C(=O)N2CCCC2)CC1 1541285829 BMVVDYJQOZHMPH-MOPGFXCFSA-N 461.611 0.687 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)N2CCCCC2)CC1 1541711674 CXMVFQNENJPZOL-KRWDZBQOSA-N 496.638 0.285 0 10 JCAE CC1(C)CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)C2CC2)CC1 1542005479 FPRCUJXUDCEQPM-MRXNPFEDSA-N 454.597 0.764 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(O)cc2)CC1 1545710699 GBBKINLTNQPTGR-IAGOWNOFSA-N 493.634 0.679 0 10 JCAE CCCNC(=O)[C@@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2CCCN2CCOCC2)C1 1547217590 GFJFMADKEPPUOM-LJQANCHMSA-N 461.611 0.979 0 10 JCAE CCCNC(=O)[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCOC[C@@H]2OC)C1 1547218979 BENUSUQCPTZHEH-FJIDUMEYSA-N 486.639 0.682 0 10 JCAE CCO[C@]1(c2nnc(N3CC(=O)N(C)C[C@H]3C)n2CC2CCS(=O)(=O)CC2)CCOC1 1547875185 AEUFDOZPRMYFFO-FOIQADDNSA-N 455.581 0.422 0 10 JCAE CCOC[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2CCC(O)CC2)C1 1548219919 HPJMASCGAYMJOG-ZWKOTPCHSA-N 455.625 0.890 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCCN(C(C)=O)C2)CC1 1548324456 AJEISMRCTOUBIE-IEBWSBKVSA-N 495.650 0.738 0 10 JCAE CN(C)S(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCOC[C@H](C2CCC2)C1 1552890490 HXSLEXCJRGHTNT-QGZVFWFLSA-N 454.597 0.545 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(O)CCC2)CC1 1554456957 ICSDQRIBDAZWAA-KRWDZBQOSA-N 484.623 0.269 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cccc(C)n2)nnc1N1CCN([C@H](C(N)=O)c2ccccc2)CC1 1554505089 HVJFDLPIQRFZLG-FQEVSTJZSA-N 498.613 0.546 0 10 JCAE CS(=O)(=O)NC1CCN(c2nnc(Cc3ccccc3F)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1555812610 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480.639 0.737 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1cccc(C(=O)NC)c1 1306250434 ASKFDHMELIUBIK-IRXDYDNUSA-N 460.560 0.303 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc(-c3cnn(C)c3)n2CC2(O)CCOCC2)CC1 1313647515 BZXMEZWOXBLWKA-UHFFFAOYSA-N 460.583 0.211 0 10 JCAE CCO[C@@]1(c2nnc(N(C)Cc3cccc(C(N)=O)c3)n2C[C@]2(O)CCN(C)C2)CCOC1 1314080727 FMQRCOWPEJYCLZ-GOTSBHOMSA-N 458.563 0.732 0 10 JCAE CCO[C@@]1(c2nnc(N(C)CCN3CCOCC3)n2CC2(O)CCN(C(C)C)CC2)CCOC1 1314090334 ASRJUTPTPLPEEM-DEOSSOPVSA-N 480.654 0.934 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@](C)(C(=O)NC)C3)n2CC2CCS(=O)(=O)CC2)CCOC1 1314107143 IDJWYHJBVYZDPG-LEWJYISDSA-N 469.608 0.717 0 10 JCAE CNC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2=NCC(C)(C)S2)CC1 1315048298 DHPMQLLRLACXFH-CQSZACIVSA-N 469.637 0.320 0 10 JCAE CNC(=O)N1CCN(c2nnc(COc3ccccc3OC)n2C[C@@]2(O)CCN(C)C2)CC1 1315060350 CNQIBNDBYVLENK-JOCHJYFZSA-N 459.551 0.394 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCc2cc(OC)c(OC)cc2C1 1315069251 BHGNFYYPDUAGGQ-UHFFFAOYSA-N 461.548 0.808 0 10 JCAE C[C@H]1CN(c2nnc(CCc3ccccc3)n2CCCS(C)(=O)=O)CCN1S(C)(=O)=O 1316500091 AMFMBHCGTZHVRI-KRWDZBQOSA-N 469.633 0.968 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc([C@@H]4CCC(=O)N4)n3CCCS(C)(=O)=O)C[C@H]2C)CC1 1359380978 WKKWUWSXLPHOHM-NZSAHSFTSA-N 495.650 0.043 0 10 JCAE CC(C)CO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCS(C)(=O)=O)C1 1360062081 FUSKYSWDACSRFI-SJORKVTESA-N 493.652 0.297 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncccc3F)CC2)n1CC1(O)CCOCC1 1360707637 HVAGZSHJYMVDPH-HNNXBMFYSA-N 483.570 0.291 0 10 JCAE Cc1nc(N2CCOCC2)nc(O)c1CCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cn1 1436115179 DUGFUMGDBOFFMJ-UHFFFAOYSA-N 450.521 0.544 0 10 JCAE COC(=O)C[C@H]1CN(CC(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)CCO1 1473197364 GWPCRLVXMOQOGW-SFHVURJKSA-N 453.561 0.741 0 10 JCAE C[C@@H]1CCC[C@H](N(C)c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(C(N)=O)CCOCC2)C1 1493541950 HQNAKXRBSOSEAP-FGTMMUONSA-N 498.650 0.908 0 10 JCAE Cn1nncc1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CC(F)(F)F)CC1 1503688543 AIDWGSHSRFQJSB-OAHLLOKOSA-N 492.528 0.957 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(CN3CCCC3=O)n2CC2CN(C(=O)OC(C)(C)C)C2)CCO1 1503780781 DACIEBVRBIFEHK-MRXNPFEDSA-N 477.566 0.219 0 10 JCAE CO[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(NC(C)=O)c2)C1 1505112742 FOTHMRRAVNNLSH-RBUKOAKNSA-N 478.575 0.843 0 10 JCAE CC(C)CN1C[C@@H]2CN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CC(C)(C)O)CCN2C1=O 1509402492 BOZIUVAOMQMEGW-CABCVRRESA-N 457.601 0.241 0 10 JCAE CC(C)C(=O)NCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](C)O[C@@H](C(F)(F)F)C1 1512384714 CGWRBSQYLYEBHQ-JHJVBQTASA-N 470.518 0.817 0 10 JCAE CC[C@H](C)c1nnc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1C[C@H](C)N(CC)CC 1513052948 DWSDYMOAVZRZOP-IRXDYDNUSA-N 461.615 0.989 0 10 JCAE CCC[C@](C)(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](N2CCCC2=O)C1 1514258145 CWSDRPKCYDVGCF-FGSXEWAUSA-N 498.650 0.753 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3cnccn3)n2C[C@@H](C(C)C)N2CCOCC2)CC1 1515993960 IAMMNLLZPMLRFZ-FQEVSTJZSA-N 471.610 0.350 0 10 JCAE 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JCAE NC(=O)C1CCN(C(=O)C2CCN(C(=O)NCc3ccc(Cn4cncn4)cc3)CC2)CC1 1564852149 AYMORAPWSLDMFS-UHFFFAOYSA-N 453.547 0.972 0 10 JCAE CCCN1CC[C@H](NC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)C1 1565128215 DPJZTOPSCLCCTC-HNNXBMFYSA-N 451.549 0.518 0 10 JCAE CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O 1583199142 CCQBEDSDOFBZNU-QYZOEREBSA-N 452.554 0.543 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)C2CCN(S(C)(=O)=O)CC2)n1CCCN1C[C@H](C)O[C@H](C)C1 1608199743 AGFXIWPMHXTBIQ-HDICACEKSA-N 499.682 0.776 0 10 JCAE C[C@H](CN1CCOCC1)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](CN(C)S(C)(=O)=O)C1 1611621226 HUDNSSHBZFZHOQ-CEXWTWQISA-N 497.666 0.305 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](N3CCCCC3)C2)n1CCNC(=O)C1CC1 1611688726 DTWLTEHULDXTRE-RDJZCZTQSA-N 453.613 0.479 0 10 JCAE Cc1ccc(-c2nnc(N3CCC(NS(C)(=O)=O)CC3)n2CC(=O)N2CCOCC2)o1 1612032778 AJCQFEBZPUEHIL-UHFFFAOYSA-N 452.537 0.223 0 10 JCAE Cc1cccc(OCCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)[C@H](C)CC(N)=O)c1 1612250687 AETTWKDCDYFRSB-SJLPKXTDSA-N 480.591 0.699 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc(-c3cccc(C)n3)n2CCC(=O)N2CCOCC2)CC1 1613443991 HRMLXMAJRSESCJ-IBGZPJMESA-N 498.632 0.934 0 10 JCAE CCN(CC)C[C@@H]1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCCN2S(C)(=O)=O)C1 1615432945 CRPMGXRMLHRKMD-RBUKOAKNSA-N 481.667 0.993 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(CN3CCCC3=O)n2C[C@@H](NC(=O)OC(C)(C)C)C(C)C)CCO1 1618708861 FMCKONVJRWFRKB-IAGOWNOFSA-N 493.609 0.901 0 10 JCAE CNS(=O)(=O)NC1CCN(C(=O)c2cc(S(C)(=O)=O)ccc2Br)CC1 1626619806 FTPPYYGCJOZEDH-UHFFFAOYSA-N 454.368 0.511 0 10 JCAE CCOC(=O)[C@H]1CCN(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)C1 1654956186 AHECNYDNDBLGFE-HNNXBMFYSA-N 455.533 0.540 0 10 JCAE C[C@H]1[C@H](c2ccc(Br)cc2)OCCN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 1663010409 GNQWUHAKRHVPGZ-XHDPSFHLSA-N 458.334 0.997 0 10 JCAE Cc1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)N[C@H]3CCN(S(C)(=O)=O)C3)CC2)c(C)c1 1674090284 BMYITJAGOMPOLO-ROUUACIJSA-N 452.577 0.958 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C[C@H]3CCCO3)CC2)n1CCNC(=O)c1ccco1 1692534289 GZOGKZVROAEKOE-QGZVFWFLSA-N 459.551 0.740 0 10 JCAE CCCC(=O)NC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCOC[C@@H]2C)CC1 1695019979 GFIUHFBSIHXCDE-ZWKOTPCHSA-N 482.651 0.786 0 10 JCAE CCN(c1nnc(C(=O)N2CCCC2)n1CC1(O)CCN(C(C)C)CC1)[C@@H]1CCS(=O)(=O)C1 1695522944 HAZFGYIYLKFCSW-GOSISDBHSA-N 482.651 0.763 0 10 JCAE CCN(CCCn1c(CC2CC2)nnc1N1CCCN(S(C)(=O)=O)CC1)S(C)(=O)=O 1695740085 DOZJYMJVEVESMT-UHFFFAOYSA-N 462.642 0.374 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2Cc2c(C)noc2C)CCOC1 1696083095 BCXSUILKJBUZKZ-QFIPXVFZSA-N 461.567 0.794 0 10 JCAE CCOc1ccccc1OCc1nnc(N2CCN3C(=O)N(C)C[C@@H]3C2)n1CCS(=O)(=O)NC 1696173920 DPRJTIAVIHPDET-MRXNPFEDSA-N 493.590 0.361 0 10 JCAE CCO[C@@H]1C[C@@H](N(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNS(=O)(=O)CC)C1(C)C 1696187604 ASDHFMXPARODCR-BZUAXINKSA-N 477.653 0.759 0 10 JCAE CN(C)S(=O)(=O)CCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN2C(=O)CC[C@@H]2C1 1696622855 DJNXOPHRBQIGCU-MRXNPFEDSA-N 496.615 0.051 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccc(C(=O)N(C)C)c2)C1 1696939620 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CC(C)(C)OC(=O)N1CC[C@@H](OCCNC(=O)[C@@H]2[C@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)C1 2332908878 ROWKQHFPFLKBBL-WCXIOVBPSA-N 473.567 0.860 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1[C@H](CN)N1C[C@@H](NC(=O)C(F)(F)F)C[C@H](C(N)=O)C1 2341421980 NJPHOKWFFKBQGW-LXFSFDBISA-N 465.517 0.861 0 10 JCAE CC(C)(C)OC(=O)N1CC(n2cc(C(=O)NC[C@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)nn2)C1 2358558085 XIORJPKYPJKMFT-HRCADAONSA-N 482.538 0.141 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@](O)(C(=O)N2C[C@@H]3[C@H](C2)CN(C(=O)OC(C)(C)C)[C@H]3CO)[C@@H](O)C1 2358668864 ZAMPWWJLDCIPBY-YDDBSAARSA-N 485.578 0.405 0 10 JCAE COCCn1nc(Br)nc1[C@H](N)[C@H](O)[C@H]1CN(C(=O)OC(C)(C)C)CCO1 2382146017 ZWSFFTZELFNIOP-IJLUTSLNSA-N 450.334 0.684 0 10 JCAE CC(C)Cn1c(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)nc2c1c(=O)[nH]c(=O)n2C 8809483 YRHWMULGXHFADH-UHFFFAOYSA-N 474.547 0.623 0 10 JCAE CS(=O)(=O)CC[C@H](C(=O)NCc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O 14795777 XSFUQYJBTUVUQN-QGZVFWFLSA-N 479.536 0.050 0 10 JCAE 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0.739 0 10 JCAE CC(C)(C)OC(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)c2nc[nH]n2)CC1)c1ccccc1 1138143290 GVVWFAUTLZKZIJ-HNNXBMFYSA-N 450.521 0.904 0 10 JCAE COc1cc(N2CCS(=O)(=O)CC2)ccc1NC(=O)c1ccc(S(N)(=O)=O)cc1F 1154707660 COFLSDPHCSIARP-UHFFFAOYSA-N 457.505 0.969 0 10 JCAE CN(C)C(=O)CN1CCN(C(=O)Nc2ccc3c(ccn3CC(=O)N3CCOCC3)c2)CC1 1215007469 DDEMPDVGTQZEHF-UHFFFAOYSA-N 456.547 0.738 0 10 JCAE O=C(NCCS(=O)(=O)Cc1ccccc1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 1224470318 DJLDQKOJPMVBHY-UHFFFAOYSA-N 456.546 0.447 0 10 JCAE CN(C)S(=O)(=O)N[C@H](CNC(=O)NC[C@H](N1CCOCC1)C(F)(F)F)C1CCCC1 1248513169 AAUAVUACQWMDJZ-CABCVRRESA-N 459.535 0.504 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCCCC1 1288219166 FCCXAIFLJYHCTD-GOSISDBHSA-N 485.655 0.448 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2N(C)CCCC2(C)C)CC1 1288252456 ATPPDLCFTNQGBY-OALUTQOASA-N 474.654 0.996 0 10 JCAE C[C@@H](N1CCN(c2nnc(Cc3cccnc3)n2CCNS(C)(=O)=O)CC1)C(F)(F)F 1288756106 CLYKRGBLQASRJO-CQSZACIVSA-N 461.514 0.886 0 10 JCAE Cc1cccc(-c2nnc(N3CCC(OCC(N)=O)CC3)n2CCS(=O)(=O)N(C)C)n1 1289959250 FCRMWRDOXYMEPT-UHFFFAOYSA-N 451.553 0.011 0 10 JCAE CC[C@H](C)NC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](OC)C1 1291817617 ICKPCIYSDLONQW-YESZJQIVSA-N 472.612 0.531 0 10 JCAE CC[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)C2CC2)CCN1CCOC 1293596882 GVJGOBDXTDNCOX-MSOLQXFVSA-N 468.624 0.253 0 10 JCAE CCCNC(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1cnc(C)s1 1294855626 ALYUKMZYUBJYGP-INIZCTEOSA-N 485.636 0.929 0 10 JCAE CCn1cccc(Cn2c(Cc3cccnc3)nnc2N2CCO[C@H](CNC(C)=O)C2)c1=O 1295949132 FTTZFWJQDLRBTM-HXUWFJFHSA-N 451.531 0.835 0 10 JCAE CN(C)c1cccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS(=O)CC2)c1 1298058629 DLKFVDHXEBDOIK-SFHVURJKSA-N 482.632 0.294 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(Cc3ccccn3)n2CC2(S(C)(=O)=O)CCCC2)CCO1 1299144896 DNNUKIQCZJHCBA-KRWDZBQOSA-N 462.576 0.573 0 10 JCAE CC(=O)N1CCN(CCn2c(-c3ccc(Cl)nc3)nnc2N2CCC[C@H](C(N)=O)C2)CC1 1301767267 OJNTXRODZPIGIK-KRWDZBQOSA-N 460.970 0.859 0 10 JCAE COCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(C(=O)NCC(F)(F)F)CC1 1301817989 FNZSBZLEIMMIOF-NSHDSACASA-N 456.491 0.430 0 10 JCAE CC(C)C(=O)NCCn1c(C2CCN(c3ncccn3)CC2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1302467158 HFRMOGKWBHEXFA-GOSISDBHSA-N 490.634 0.848 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(C(N)=O)nc2)C[C@@H](C)O1 1302906904 BGAYRUUEIGRUEB-JZXOWHBKSA-N 491.618 0.268 0 10 JCAE NC(=O)c1ccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCCN(CC(F)(F)F)CC2)cn1 1303019138 HXVADTYKSUEMOA-HNNXBMFYSA-N 466.468 0.846 0 10 JCAE O=C(CCCn1c(CN2CCCC2=O)nnc1N1CC[C@@H](C(=O)NCC(F)(F)F)C1)NC1CC1 1303061160 HXLANKAOQSKSSG-CQSZACIVSA-N 485.511 0.964 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(CN3CCOCC3)CC2)n1C[C@](C)(O)c1ccco1 1303835790 FBJWHUVUOAXJTP-VGSWGCGISA-N 496.634 0.938 0 10 JCAE CCC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)CCNS(C)(=O)=O)CCCC1 1305904179 BYBAQGUUTNCMJF-INIZCTEOSA-N 492.668 0.567 0 10 JCAE CCN1CCN([C@@H](C)Cn2c(CN3CCCC3=O)nnc2N2CCC[C@H](S(C)(=O)=O)C2)CC1 1313926010 DFOZGUOGMDGUMG-OALUTQOASA-N 481.667 0.440 0 10 JCAE CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(O)(CC)CC)C[C@H]1C 1313936677 HOISFKYKWXAPOE-IAGOWNOFSA-N 458.629 0.693 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(S(C)(=O)=O)CC3)n2CC(C)(C)N2CCOCC2)CCOC1 1314137555 HAQQMEZGTOMYCU-NRFANRHFSA-N 486.639 0.123 0 10 JCAE CCOCc1nnc(N2CCN(CC(=O)NC(C)C)CC2)n1C[C@@H]1CCCS(=O)(=O)C1 1314396384 GGVCPZBVHJDGDO-KRWDZBQOSA-N 456.613 0.286 0 10 JCAE CN(C)C(=O)CCCn1c(Cc2ccncc2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1314630496 ASRIDYUAQIVXAF-GOSISDBHSA-N 463.608 0.898 0 10 JCAE CN(C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccco2)CC1)S(C)(=O)=O 1314702764 AFELOBPGVARNKR-AWEZNQCLSA-N 457.578 0.682 0 10 JCAE CNC(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)CCc2ccc(OC)cc2)CC1 1315046646 HQWLZRONJQDGSR-LJQANCHMSA-N 483.573 0.655 0 10 JCAE CC(=O)Nc1ccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(C)C(=O)[C@H]2C)cc1 1359406424 DUFIBGVHKLRRLX-PBHICJAKSA-N 460.560 0.854 0 10 JCAE CC(C)(CN1CCCC1)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1 1359597923 IDLLTRHNUIKSPK-QGZVFWFLSA-N 488.680 0.384 0 10 JCAE C[C@@H](CC(N)=O)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCOc1cccc(F)c1 1360492032 AVNOOAYWOXQKSE-WMLDXEAASA-N 484.554 0.529 0 10 JCAE CCOc1ccc(NC(=O)CN2CCN(C(=O)[C@H]3CCCCN3S(C)(=O)=O)CC2)cc1 1435476575 AMDXIRNCFZXDDU-LJQANCHMSA-N 452.577 0.982 0 10 JCAE COC(=O)CN(CCN1CCN(C)CC1)C(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 1436050391 DZQOYLMAXGDEGA-UHFFFAOYSA-N 454.593 0.626 0 10 JCAE C[C@H]1CCC[C@H](NC(=O)CN2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)cn3C)CC2)C1 1443791347 IANQBBCXSCGFPS-IRXDYDNUSA-N 453.609 0.728 0 10 JCAE CN(C)S(=O)(=O)c1cccc(NC(=O)CN2CCC(NC(=O)N3CCOCC3)CC2)c1 1460275514 BJRFRMBSMSVIIX-UHFFFAOYSA-N 453.565 0.382 0 10 JCAE CS(=O)(=O)N1CCN(S(=O)(=O)N2CCOc3ccc(Br)cc3C2)CC1 1463586896 FOZKJWMPELXXHD-UHFFFAOYSA-N 454.368 0.466 0 10 JCAE O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)[C@H]1COCCN1C1CCCC1 1464191678 BZNNYTIZHVZZLD-LJQANCHMSA-N 451.593 0.293 0 10 JCAE COC(=O)CCN(Cc1ccc(F)c(F)c1)C(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 1465155942 DMCDCRXNUYTRQY-LSDHHAIUSA-N 458.483 0.892 0 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1892159345 IOELOESUNDFVOO-UHFFFAOYSA-N 486.550 0.985 0 10 JCAE O=C(Nc1c(I)ncnc1I)[C@H]1[C@@H]2OCCN[C@@H]21 2057380641 YHYSOIDEIJGDOZ-XAHCXIQSSA-N 472.024 0.611 0 10 JCAE CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)[C@](C)(CO)C1 2080685696 AIMNDGWHKSEQGO-HFZMZTSTSA-N 459.540 0.158 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@H](O)[C@H](O)[C@@H]1C(=O)N1CCC(CNC(=O)C(F)(F)F)CC1 2080885151 CKPQYXRZKFUFQO-MJBXVCDLSA-N 453.458 0.635 0 10 JCAE COCC1(NC(=O)[C@@H]2[C@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C1 2080889224 UCRLEVZRTRIEEN-SOUVJXGZSA-N 459.540 0.470 0 10 JCAE CC(C)(C)OC(=O)NC1(CC(=O)N2C[C@H](O)[C@@H](O)[C@H]2CO)CCN(Cc2ccccc2)CC1 2136110732 XIGSFZGWIRFICP-DYXWJJEUSA-N 463.575 0.861 0 10 JCAE Cn1nnc(Br)c1S(=O)(=O)NCCn1cnc(I)c1 2228833851 DSYBHECLIHGCDL-UHFFFAOYSA-N 461.083 0.357 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)CNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC(C)(C)O1 2258273955 ULSQZXFMCQLYQK-CQSZACIVSA-N 461.556 0.765 0 10 JCAE O=C(Nc1c(I)ncnc1I)C1CN(C2CNC2)C1 2268898012 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O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)c1cncnc1 25429668 IIDVOGGGGCIPQD-ROUUACIJSA-N 451.487 0.230 0 10 JCAE biogenic COc1cc(C(=O)N2CNS(=O)(=O)c3cc(S(N)(=O)=O)c(Cl)cc32)cc(OC)c1OC 58901912 HVOCSCWAZGTRLH-UHFFFAOYSA-N 491.931 0.909 0 10 JCAE CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)C1 85651835 HAWQXPDHHMYWNB-OAHLLOKOSA-N 497.595 0.886 0 10 JCAE O=S1(=O)CC=C(NC(=S)Nc2ccc(O)c(NC(=S)NC3=CCS(=O)(=O)C3)c2)C1 100849832 NFGRVEJIBYGEBF-UHFFFAOYSA-N 474.611 0.590 0 10 JCAE O[C@@H](CN1CCOCC1)Cn1cnc(I)c1I 384140589 MWLNOSNFWOZFNI-QMMMGPOBSA-N 463.057 0.785 0 10 JCAE COc1ccc(-c2cc(=O)n(CC(=O)NCCOc3cc(N4CCN(C)CC4)ncn3)cn2)cc1 585186613 CCSSUOVSGHXQHG-UHFFFAOYSA-N 479.541 0.656 0 10 JCAE CNC(=O)CS(=O)(=O)C1CN(C(=O)C2(NS(=O)(=O)c3cccc(C)c3)CCCCC2)C1 585323335 YIFSJFJJLVPVAW-UHFFFAOYSA-N 471.601 0.348 0 10 JCAE C[C@@H](Oc1ccccc1F)C(=O)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1 585473872 HNSUZBKAMMGUEO-GOSISDBHSA-N 458.538 0.846 0 10 JCAE O=S1(=O)CCCN1CCCN=c1[nH]c(=NCCCN2CCCS2(=O)=O)c2ccccc2[nH]1 590492797 HQXAJGDJQLWROP-UHFFFAOYSA-N 482.632 0.149 0 10 JCAE CN(C)S(=O)(=O)c1ccc(C(=O)NCCCN2CCCS2(=O)=O)cc1Br 591178850 WOLJWSYNCKOCJW-UHFFFAOYSA-N 468.395 0.855 0 10 JCAE O=C(Oc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 744993268 CSJQSAYMAUKMQI-JKSUJKDBSA-N 470.569 0.802 0 10 JCAE CN(C)c1nc(N)nc(C(=O)N2CCN(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)n1 1149219578 CBBQEGDTZFPIBM-UHFFFAOYSA-N 453.551 0.215 0 10 JCAE COC(=O)[C@@H]1[C@H]2CN(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)C[C@H]21 1170535458 HWPKWHPBYZMNJQ-TZXIQGKCSA-N 451.545 0.774 0 10 JCAE CC(=O)NCC(=O)N1CCCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1 1170722010 DGGSQFBXSCQSHY-FQEVSTJZSA-N 452.577 0.495 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H](c2ccccc2)N(C)C)CCO1 1286941531 CLLLQUGELXZRNM-HSALFYBXSA-N 455.563 0.873 0 10 JCAE CC(C)C(=O)NCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCOC[C@@H](C2CCC2)C1 1287134459 BUSZWSIFPRBPIX-RDJZCZTQSA-N 456.613 0.913 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCc3nn(C)c(=O)cc3C2)n1CCS(=O)(=O)Cc1ccccc1 1288119515 CZYSPHMZZCRPKU-UHFFFAOYSA-N 499.597 0.688 0 10 JCAE CC(C)NC(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](N2CCCC2=O)C1 1288190631 BJPCQADMIMQSJF-JKSUJKDBSA-N 469.612 0.394 0 10 JCAE Cc1cnn(C[C@@H]2CN(c3nnc(C)n3CCS(=O)(=O)N3CCSCC3)CCO2)c1 1290279147 HRBPBIVGLDMYLH-KRWDZBQOSA-N 455.610 0.375 0 10 JCAE CC[C@H](C)NC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](NC(=O)NC2CC2)C1 1291816299 DCQAVQLZLBZQJI-UXLLHSPISA-N 481.623 0.525 0 10 JCAE CCC[C@@](C)(O)Cn1c(C(=O)N2CCCC2)nnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 1293796426 CZSQJANAWLBWGP-PGRDOPGGSA-N 498.650 0.696 0 10 JCAE COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NC[C@@H](O)C2CCOCC2)c1OC 1294702967 BJUUBCGXHKHHKL-QGZVFWFLSA-N 458.533 0.242 0 10 JCAE O=C(NCCO)c1ccc(NC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)cc1 1295879273 AWGIJZBSONBASG-AEFFLSMTSA-N 451.476 0.310 0 10 JCAE CCn1cc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@H](OC)C2)cn1 1295926834 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0.959 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ccccc3F)C[C@H]2C)n1C[C@]1(O)CCN(C)C1 1541942305 AWUPPAKHDGUCFL-JLHGSKIFSA-N 495.625 0.809 0 10 JCAE Cc1ccc(N2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CC3(O)CCOCC3)CC2=O)cc1 1542415641 IDFKBXNGSGWSKK-KRWDZBQOSA-N 492.602 0.591 0 10 JCAE CC[C@H](C)NC(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1545695933 GTPBFANHMFBQCZ-ROUUACIJSA-N 474.610 0.278 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(N2CCOCC2)CCCCC1 1546573596 DIYJHVQEFQQZHB-MSOLQXFVSA-N 497.666 0.638 0 10 JCAE CCOCc1nnc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)n1C[C@@]1(O)CCN(C)C1 1548176971 CHNRMKIBZBDJQJ-HSZRJFAPSA-N 475.569 0.781 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@@H]2COc3ccccc3O2)nnc1N1CCO[C@H](CNC(C)=O)C1 1554375236 DFSPPZOAAXMLLP-APWZRJJASA-N 472.546 0.904 0 10 JCAE O=C(Cc1cc(Cl)ccc1Br)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 1610178273 IENKSZAEQOHSLX-GJZGRUSLSA-N 451.770 0.947 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CCC2)CC1 1610304584 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CCC(=O)NCc1cc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C)CC)CC2)ccc1OC 1621631681 GFMMBMNGDRFHFC-INIZCTEOSA-N 454.593 0.942 0 10 JCAE Cc1ccc(C2=NO[C@H](C(=O)N3CCN(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)CC3)C2)cc1 1625472251 GRPORQXIEYGFDA-QKLQHJQFSA-N 450.561 0.986 0 10 JCAE CCOC(=O)Cn1cnc(NC(=O)N2CCC(N(CC(F)(F)F)S(C)(=O)=O)CC2)n1 1625822209 DNCSMASPTYUQQR-UHFFFAOYSA-N 456.447 0.661 0 10 JCAE CC(=O)N1CCN(C(=O)CCNC(=O)NC[C@@]2(C)CN(C(=O)OC(C)(C)C)CCO2)CC1 1632041828 DAELDVRPRMOJTP-NRFANRHFSA-N 455.556 0.392 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCC2CCN(CCN(C)C)CC2)cc1 1632747931 FFSSKWZMZJWUSH-UHFFFAOYSA-N 453.609 0.655 0 10 JCAE CN(C)C(=O)Cn1cc(C(=O)NCc2ccc(Br)cc2N2CCOCC2)nn1 1635771703 FDXMTSBFJMPHBU-UHFFFAOYSA-N 451.325 0.895 0 10 JCAE Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)N3C[C@H](C)S(=O)(=O)[C@H](C)C3)CC2)cc1 1643288207 AHDHIKMZZZNKSJ-FGTMMUONSA-N 457.618 0.724 0 10 JCAE Cn1c(=O)c2nc(CN3CCC([C@@H]4OCC[C@H]4NC(=O)C(F)(F)F)CC3)[nH]c2n(C)c1=O 1653597391 CQTGLBLEPBFKRX-RISCZKNCSA-N 458.441 0.008 0 10 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CC(C)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2([S@](C)=O)CC2)CC1=O 1692426432 AAPVCTUJKXEQBX-HOLBHBGLSA-N 457.622 0.396 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)Cc2ccc([S@](C)=O)cc2)n1C[C@@H](C)N1CCOCC1 1692761659 AEPGEPLELFSCKI-LUFHRXKISA-N 498.675 0.983 0 10 JCAE Cc1ccc(NC(=O)c2nnc(N3CC[C@H](S(C)(=O)=O)C3)n2Cc2ncn(C)n2)cc1C 1693118320 IAQIRBBFZDZWKX-INIZCTEOSA-N 458.548 0.947 0 10 JCAE Cc1nn(C)c(C)c1CN1CCN(c2nnc(-c3cccn3C)n2CCS(=O)(=O)N(C)C)CC1 1693398929 GXYDXHWEKMBHHX-UHFFFAOYSA-N 489.650 0.848 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(C(=O)Nc2ccccn2)n1CCc1cccc(C(N)=O)c1 1693754343 DFCPHWRHFJXBJG-HNNXBMFYSA-N 462.514 0.934 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(N3CCOCC3)CC2)C[C@@H](C(F)(F)F)O1 1693758048 BUGMNVKYHOONMA-KFWWJZLASA-N 496.556 0.909 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CC[C@H](C(=O)OC)C2)n1CCC(=O)N1CCOCC1 1694316008 AFULRJLYTFFEEX-HNNXBMFYSA-N 450.540 0.445 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3cccn3C)n2Cc2cccc(OCC(N)=O)c2)CC1 1695934688 BLDNNJDFKGTHLP-UHFFFAOYSA-N 480.573 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CO[C@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)NC[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2312324180 XJJXGYNIHVWLRW-IWUMFLKFSA-N 459.540 0.516 0 10 JCAE CC(C)(C)OC(=O)N1CCO[C@@H](CCC(=O)NC[C@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C1 2335062966 BXKWCLKGVKDAFQ-CUSZFKRNSA-N 473.567 0.860 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H](CO)N(C(=O)OC(C)(C)C)C[C@H]2C1 2335565090 ZDBRTKIJXVBAEL-LVQVYYBASA-N 491.607 0.611 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)C2(NC[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)C(=O)O 2349865482 RIFOSNCBPLUPQZ-XWSBQDDOSA-N 471.551 0.627 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)CNC1(C(=O)O)[C@H]2CC[C@H]1CN(C(=O)OC(C)(C)C)C2 2349883623 WDHUXFIWDVFIJO-GJZGRUSLSA-N 473.567 0.924 0 10 JCAE Cc1cccc(N2C[C@@H](C(=O)NCCCS(=O)(=O)N3CCN(c4ncccn4)CC3)CC2=O)c1 12165231 VZBUUOCCZYNORA-IBGZPJMESA-N 486.598 0.796 0 10 JCAE Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 13629866 CXJXLWWLDGPBJE-UGXKVIGPSA-N 499.655 0.888 0 10 JCAE CCCCNC(=O)C[C@@H]1SC(N[C@H](c2ccc(OC)cc2)c2c(O)[nH]c(=O)[nH]c2=O)=NC1=O 20135096 GYYKXNJVTNRRJY-XJKSGUPXSA-N 475.527 0.761 0 10 JCAE CNc1ccccc1C(=O)O[C@H]1[C@@H](n2cnc3c(=O)nc(N)[nH]c32)O[C@H]2CO[P@](=O)(O)O[C@H]21 22062588 WKGUYUNJVBVOOQ-XQCUEUFKSA-N 478.358 0.382 0 10 JCAE COCC(=O)N1CCN(C(=O)c2cccnc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)OC 25421340 KWKYOFFCYMOCRV-SFTDATJTSA-N 498.536 0.290 0 10 JCAE biogenic COc1ccc(OC)c([C@H]2C[C@H](C(=O)N3CCC4(CC3)OCCO4)N(C)S(=O)(=O)N2)c1 208530843 YNIITIJSIVCXLY-IAGOWNOFSA-N 455.533 0.649 0 10 JCAE O=S(=O)(NCCS(=O)(=O)N1CCSCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 500493623 DBTONJDXEYPRHM-UHFFFAOYSA-N 483.659 0.128 0 10 JCAE CN1CCN2c3ccccc3Cc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)ccc3[C@H]2C1 616588795 ITNHGSGVULVUQW-AGTWRFKPSA-N 456.495 0.355 0 10 JCAE CC(=O)N1CCC2(C/C=C/C[C@H]3CN(C(=O)c4ncc[nH]4)CC[C@H]3NC(=O)CNC2=O)CC1 643275760 NNPABPUJRZCPEJ-DJSXQKDESA-N 456.547 0.452 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](CNS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)C1 703973649 NQLADNQIBVBIDF-XJKSGUPXSA-N 453.517 0.430 0 10 JCAE CS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)CCOc3cccc(C(N)=O)c3)CC2)c1 1147102850 FSWNQMAUIREFHZ-UHFFFAOYSA-N 459.524 0.943 0 10 JCAE NS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)N1CCN(C(=O)Cc2ccccc2)CC1 1156582817 HESKMIMWOYUGLK-UHFFFAOYSA-N 458.496 0.155 0 10 JCAE CN([C@@H]1CCN(S(C)(=O)=O)C1)S(=O)(=O)c1cc2c(cc1Br)OCCO2 1211950558 FZHNHEOKBNSVGX-SNVBAGLBSA-N 455.352 0.875 0 10 JCAE CC(C)[C@](C)(O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCc2nn(C)c(=O)cc2C1 1287147622 CYFXUJSVIQVMPK-JLTOFOAXSA-N 450.565 0.244 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCS(C)(=O)=O)n1C[C@@H]1[C@H]2Cc3ccccc3[C@@H]21 1288790625 AGDMDYDBYNNIFT-LIRZEXBASA-N 467.617 0.955 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(c3cnn(C)c3)CC2)n1CC1(S(C)(=O)=O)CC1 1288818168 BOULXENGQNVYSG-AWEZNQCLSA-N 485.636 0.583 0 10 JCAE CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Cc1nc[nH]n1 1290560440 BOYABTRDCOSGNX-UHFFFAOYSA-N 456.912 0.119 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCN(CC(=O)N(C)C)CC3)n2CCN2CCSCC2)n1 1290645013 CRXHKHAJHWTSRM-UHFFFAOYSA-N 475.667 0.399 0 10 JCAE CCCNC(=O)C1CCN(c2nnc(-c3cccc(C)n3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1294821961 BEYIEQBHGQRKMM-JOCHJYFZSA-N 476.603 0.941 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(=O)N(CC)CC)CC3)n2CC(=O)NCC(F)F)CCOC1 1296646997 HTIOBHBYWOYUFV-NRFANRHFSA-N 487.552 0.895 0 10 JCAE CCS(=O)(=O)NCCn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCN(C)C(=O)[C@H]1C 1297784733 DNCNFFCWZCRWKF-MRXNPFEDSA-N 491.622 0.058 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc(-c3cnn(C)c3)n2Cc2cccc(S(=O)(=O)NC)c2)C1 1299081998 BNLGHMFBLKEGDE-MRXNPFEDSA-N 472.575 0.597 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(SC)CCC2)CC1 1299282185 CNJDCZJLXJQTNJ-HNNXBMFYSA-N 487.652 0.358 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccc3c(c2)OCO3)nnc1N1CCC[C@H](C(=O)OC)C1 1299300277 CDFZEXVDIWMWSR-AWEZNQCLSA-N 451.505 0.612 0 10 JCAE CO[C@]1(C)CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CCCCS2(=O)=O)C1 1299746848 HGNVOAWUGROVKT-RVKKMQEKSA-N 463.626 0.861 0 10 JCAE COC1(Cn2c(CN3CCCC3=O)nnc2N2CCC(NS(C)(=O)=O)CC2)CCCC1 1299816895 FSNIOECDUGYPOI-UHFFFAOYSA-N 454.597 0.878 0 10 JCAE COc1ccc(CCc2nnc(N3CC[C@H](C(N)=O)C3)n2CCS(=O)(=O)N(C)C)cc1 1300115773 ADYVKUMCDORFRA-INIZCTEOSA-N 450.565 0.275 0 10 JCAE CC(C)(C)C(=O)N[C@H]1CCCN(c2nnc(CN3CCCC3=O)n2CCS(C)(=O)=O)C1 1302015443 GFEXDGQRAUOTIV-HNNXBMFYSA-N 454.597 0.576 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCc2cnn(C)n2)CC1=O 1303191643 FTEWTBKNJRBDOF-MRXNPFEDSA-N 464.596 0.246 0 10 JCAE Cc1cccc(OCc2nnc(N3CCCN(S(C)(=O)=O)CC3)n2CCn2cncn2)c1 1304510954 DIPJJTJIBVLBSR-UHFFFAOYSA-N 460.564 0.929 0 10 JCAE Cc1nccn1CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H]1CCSC1 1304710200 FUPQBZPUAVLQLS-JKSUJKDBSA-N 455.610 0.758 0 10 JCAE C[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCC(=O)N2CCOCC2)CCN1CC(F)(F)F 1305118986 FUMUREIVYAUOQL-INIZCTEOSA-N 487.527 0.836 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1ccccc1F 1306250687 CUDWLTRYLMCGHQ-ZWKOTPCHSA-N 480.566 0.708 0 10 JCAE Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCCS(=O)(=O)NC[C@@H]3CCCCO3)c(C)c12 1306585265 HQDSGHJEWUIUFF-HNNXBMFYSA-N 453.565 0.416 0 10 JCAE CCN(Cc1ccc(C(=O)N(C)C)cc1)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1nncn1C 1313728250 FSFOANAMLQYVPY-OAHLLOKOSA-N 489.606 0.793 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3ccc(C)o3)n2C[C@H]2CCCN2CCCO)CC1 1313987685 ABZKZKBKIFDVQU-LJQANCHMSA-N 459.595 0.951 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(Cn2nc(C)cc2C)nnc1N1CC(=O)N(C)C[C@@H]1C 1314541715 BNZSFSKAOWPCRQ-KRWDZBQOSA-N 466.612 0.478 0 10 JCAE CN(Cc1ccccc1F)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C1CC1 1314747516 FJTLYSPOYWBWNI-GOSISDBHSA-N 480.566 0.913 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc(CNC(=O)c3cccs3)n2CC(=O)NCC(F)(F)F)C1 1314969654 GNKGSLHRVCZMDO-SFHVURJKSA-N 487.508 0.911 0 10 JCAE CNS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)Cc1ccccc1Cl 1315062843 AHDNRFIYJDKAND-LBPRGKRZSA-N 465.001 0.727 0 10 JCAE COc1cccc(-c2nnc(N(C)CCNS(C)(=O)=O)n2C[C@@H]2CCOC[C@H]2OC)c1 1315551654 GEHHQSCSJPOMQD-FUHWJXTLSA-N 453.565 0.991 0 10 JCAE CO[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2Cc2ccc(CS(C)(=O)=O)cc2)C[C@H]1OC 1316328078 FPXVQILTPLGTAP-KDURUIRLSA-N 477.587 0.957 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](CN3CCOCC3)C2)n1C[C@H](C)N1CCOCC1 1360699695 HUEBUVAAJXUJBQ-UFYCRDLUSA-N 499.682 0.158 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)N3CCOCC3)CC2)n1C[C@@H]1CC[C@@H](F)C1 1360702615 IDRMDYHTETWUCS-GVDBMIGSSA-N 487.602 0.601 0 10 JCAE Cc1nc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCN(CC(F)(F)F)C3=O)CC2)cn1C 1435112435 ATYVKYJYKCUFPT-CYBMUJFWSA-N 451.471 0.409 0 10 JCAE CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)CCOc2ccc(S(N)(=O)=O)cc2)C1 1442772921 CWWYKHMZFDOSSV-OAHLLOKOSA-N 455.533 0.363 0 10 JCAE CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)N3CCC(C(=O)NCCO)CC3)nn2)CC1 1454260043 AGWGGNRIPVXDSG-UHFFFAOYSA-N 450.540 0.811 0 10 JCAE CN1CCC[C@@H](N2CCN(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)C1 1464889180 BXWIFAKSQIQZQN-LJQANCHMSA-N 451.593 0.951 0 10 JCAE COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)N2CCC[C@@H](CC(N)=O)C2)c1OC 1465693639 HGJQXXBLBDXFBH-AWEZNQCLSA-N 455.533 0.452 0 10 JCAE CCOC(=O)c1ncn(C2CCN(C(=O)NC3CCN(S(=O)(=O)CC)CC3)CC2)c1N 1469416144 DAFADNSDKGOXGT-UHFFFAOYSA-N 456.569 0.803 0 10 JCAE COc1cc([C@H](NC(=O)N2CCN(S(N)(=O)=O)CC2)C(F)(F)F)cc(OC)c1OC 1476441879 CPCSLFMDKDCRLY-AWEZNQCLSA-N 456.443 0.847 0 10 JCAE CCO[C@]1(c2nnc(N3CCNC(=O)[C@H]3CC)n2C[C@@H]2CCCS(=O)(=O)C2)CCOC1 1502727929 DTZDZSVOZPCGCU-RZQQEMMASA-N 455.581 0.470 0 10 JCAE CO[C@H](C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)Cc2ccccc2)CC1 1503927425 BNFMEAKKGDUBJV-SJORKVTESA-N 464.592 0.815 0 10 JCAE COc1ccc2c(c1)CN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCS(=O)(=O)N(C)C)CC2 1504318786 BCEZCDBYFSNPQQ-AWEZNQCLSA-N 486.620 0.351 0 10 JCAE COCCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2ccc(F)cc2C)CC1=O 1504908431 GOZADEDZJSDGGJ-MRXNPFEDSA-N 482.582 0.874 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3CCCOC3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)[C@@H](C)C1 1508257252 MFDUUOGDNCJDFW-JXFKEZNVSA-N 483.573 0.493 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2CCCCC2=O)C1 1508327823 HRCOMMMBOWFHBK-QZTJIDSGSA-N 466.608 0.688 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(Cc3cccnc3)n2CCc2cccc(C(N)=O)c2)CCO1 1508377270 FIBCQNHOTXJRAP-NRFANRHFSA-N 463.542 0.947 0 10 JCAE CC(C)(C)C(=O)N1CCN(c2nnc([C@@H]3CCOC3)n2CCN2CCCS2(=O)=O)CC1 1508437333 GTHJNKVGYKVZJD-MRXNPFEDSA-N 454.597 0.512 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)n1CC1([S@@](C)=O)CC1 1509688291 GSAHAOYSCPEYFZ-GPWHBBDMSA-N 495.694 0.559 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(Cc2ccccn2)nnc1N1C[C@H](C)O[C@]2(CCOC2)C1 1509785742 FSNOKXKASWGRNI-LAUBAEHRSA-N 464.592 0.976 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(c3cnn(C)c3)CC2)n1CCS(C)(=O)=O 1510174641 DMLRURFTHADZCZ-CYBMUJFWSA-N 459.598 0.050 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCNC(=O)C2)n1CCc1ccc(OC(F)(F)F)cc1 1510217169 FXZWSTMNNFASHF-LBPRGKRZSA-N 476.481 0.966 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC(OCC(N)=O)CC3)n2CCCN2CCOC2=O)n1 1511703626 CHEKCBKEOQXIGJ-UHFFFAOYSA-N 460.539 0.453 0 10 JCAE CC1CCN(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC(OCC(N)=O)CC2)CC1 1512346806 BMEQQYSFLRPEAE-INIZCTEOSA-N 471.628 0.091 0 10 JCAE CC[C@H](C)c1nnc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1C[C@@H](C)N(CC)CC 1513052946 DWSDYMOAVZRZOP-DLBZAZTESA-N 461.615 0.989 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@](C)(C(=O)NC)C3)n2CCN2CCN(C)C(C)(C)C2)CCOC1 1516167123 CZJCUOLRVTZLLN-BJKOFHAPSA-N 477.654 0.919 0 10 JCAE CCOc1ccc(-c2nnc(N3CCNC(=O)C3)n2CC(=O)NCC(F)(F)F)cc1OC 1516276841 FZNBYWROMWHCOC-UHFFFAOYSA-N 456.425 0.967 0 10 JCAE CCOc1ncccc1Cn1c(CN2CCCC2=O)nnc1N(C)CC(=O)N1CCOCC1 1516356036 CHMSAUDWOLTNNN-UHFFFAOYSA-N 457.535 0.538 0 10 JCAE CCOc1ncccc1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)N1CCOCC1 1516357501 CMKXHRHDBJMKSZ-QGZVFWFLSA-N 478.575 0.317 0 10 JCAE CN(C)C(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(CC(=O)N2CCCCC2)CC1 1516963895 FHPJKOIKWJFAGK-UHFFFAOYSA-N 474.610 0.013 0 10 JCAE CN(C)S(=O)(=O)c1cccc(-c2nnc(N3CC[C@@H](S(C)(=O)=O)C3)n2C[C@H]2CCCO2)c1 1517017709 HTNJGOPXRQWYCF-SJLPKXTDSA-N 483.616 0.998 0 10 JCAE CN(CCN1CCOC(C)(C)C1)c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1517330100 ARSZRVURQZHNHE-SJORKVTESA-N 483.639 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JCAE CCCN(C)C[C@H]1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)C1 1547095850 BAUZQSFEBHNWQO-RTBURBONSA-N 481.667 0.964 0 10 JCAE CCN(CC)[C@@H](C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CCOCC2)CC1 1547422989 HUZQHUGNTGYBTG-ROUUACIJSA-N 471.672 0.920 0 10 JCAE CCO[C@]1(c2nnc(N3CC(=O)N(C)C[C@H]3C)n2CCS(=O)(=O)C(C)(C)C)CCOC1 1547875988 GUNJHUNGXBESAH-FOIQADDNSA-N 457.597 0.810 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2CC2([S@@](C)=O)CC2)CCOC1 1547914519 HHGQFYHUCGBOAI-GFJKYASSSA-N 468.624 0.052 0 10 JCAE CN(C[C@@H]1CCCN(c2nnc(CC3CCCC3)n2CC(=O)N2CCOCC2)C1)S(C)(=O)=O 1554230201 AOYNDGIHLHEMAO-IBGZPJMESA-N 482.651 0.977 0 10 JCAE CNS(=O)(=O)CCn1c(COc2ccc(OC)cc2)nnc1N1C[C@@H](C)O[C@@]2(CCOC2)C1 1554510791 HTQGSEGCWAIKBW-IERDGZPVSA-N 481.575 0.799 0 10 JCAE COc1ccc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@H](OC)C2)cn1 1554940089 GNAVAKVDXOUFRG-DLBZAZTESA-N 466.564 0.678 0 10 JCAE CO[C@@H]1COCC[C@H]1Cn1c(C(=O)NC(C)C)nnc1N1CCN(C[C@H]2CCOC2)CC1 1555184181 AEBBIHWMQNAEES-CEXWTWQISA-N 450.584 0.626 0 10 JCAE CS(=O)(=O)c1cccc(-c2nnc(N3CCOCC3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)c1 1555794055 GWTQRYMYRIRXBA-OAHLLOKOSA-N 469.589 0.467 0 10 JCAE CC(C)c1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)N2C[C@@](C)(CO)[C@@](C)(CO)C2)cc1 1557928726 FXBARUCYLCMYES-IYERYRBDSA-N 454.589 0.773 0 10 JCAE O=C(NCCC(=O)N1CCN(c2ccccc2)CC1)N[C@H]1CCN(CCN2CCOCC2)C1 1563814531 DXGAPCNZYOPGIQ-NRFANRHFSA-N 458.607 0.431 0 10 JCAE CS(=O)(=O)CC1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)CC1 1569568244 DWRGJUSVMMCEQQ-UHFFFAOYSA-N 459.590 0.504 0 10 JCAE CC(C)[C@@](C)(O)Cn1c(-c2cnn(C)c2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1598210231 DYNWURHHYKIQPX-NQIIRXRSSA-N 481.623 0.716 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](COc3ccccc3)C2)n1Cc1cnnn1C 1611686266 CYRKNQLUKGMOLH-CVEARBPZSA-N 460.564 0.970 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C[C@@H](O)COc3ccccc3)CC2)n1C1CC1 1611708887 ICLMOJPTDTZBQO-SJLPKXTDSA-N 464.592 0.785 0 10 JCAE Cc1ccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)c(=O)n1C 1612077648 ASBQCOCTIVTWQZ-WBVHZDCISA-N 477.591 0.050 0 10 JCAE Cc1noc(C)c1CN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1 1612629984 DODOMRBEXJJDFK-OAHLLOKOSA-N 452.537 0.280 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCSCC2)CCS1 1612950332 GVGGWTSQMABDTH-HZPDHXFCSA-N 476.694 0.602 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CCC(=O)NC)CC1 1615339796 ABHWNYNFRCJOAO-UHFFFAOYSA-N 495.588 0.912 0 10 JCAE COc1ccccc1N1CCN([C@@H]2[C@H](CNS(=O)(=O)c3ccc(F)cc3)O[C@@H](CO)[C@H]2O)CC1 1616084488 YESNMFRUHIIBLB-MYDTUXCISA-N 495.573 0.424 0 10 JCAE CS(=O)(=O)NCCn1c([C@H]2CCOC2)nnc1N1CCN(c2cc(F)ccc2F)CC1 1620177498 FYKWECQYDZOCQP-AWEZNQCLSA-N 456.519 0.936 0 10 JCAE CS(=O)(=O)NC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1S(=O)(=O)NC1CC1 1621640190 FHUWJFZTRIVHFE-AWEZNQCLSA-N 451.592 0.220 0 10 JCAE CC(C)CC(=O)N[C@H](CC(N)=O)C(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1 1625293254 ANWQAZBEQHFBLD-QGZVFWFLSA-N 459.613 0.046 0 10 JCAE C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCO[C@H](c4ccccc4)O3)CC2)C[C@@H](C)O1 1629863423 DXFMBWYAYBXEPX-REHHDOPLSA-N 453.561 0.989 0 10 JCAE COCCN1CCC[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)C1 1638580032 GOCHQCYIXMKXPR-LJQANCHMSA-N 452.577 0.380 0 10 JCAE COC(=O)[C@H](O)C1CCN(CC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)CC1 1644985451 CXSUHUNNISESLY-HXUWFJFHSA-N 453.561 0.462 0 10 JCAE CN(C)S(=O)(=O)c1cccc(NC(=O)CN2CCC(N3CCS(=O)(=O)CC3)CC2)c1 1645144295 BDDAACPRHSRUSO-UHFFFAOYSA-N 458.606 0.070 0 10 JCAE CN(C)S(=O)(=O)c1cccc(-c2nnc(N3CCOC(C)(C)C3)n2Cc2nncn2C)c1 1649666909 CFNGAVUHPWFHGD-UHFFFAOYSA-N 460.564 0.987 0 10 JCAE O=C(CN1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1)NC1(c2ccccc2)CCC1 1652864797 FEETWXKTKQMBBV-SFHVURJKSA-N 455.602 0.317 0 10 JCAE O=S1(=O)CCC(CN2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)CC1 1653724550 GNHQNNZGRWLATE-UHFFFAOYSA-N 458.606 0.049 0 10 JCAE Cc1nnnn1-c1cc(NC(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)ccc1F 1658940559 HPQVKEUUTLRJBS-HNNXBMFYSA-N 453.500 0.768 0 10 JCAE CCN1CCC[C@@H](NC(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)C1=O 1676251282 CAZPGLBAMQOJIB-MRXNPFEDSA-N 454.549 0.731 0 10 JCAE CN(C(=O)NCCC(=O)N1CCN(c2ncccn2)CC1)[C@H]1CCN(CC(F)(F)F)C1=O 1676857386 CSWRAOXRDZNHMO-AWEZNQCLSA-N 457.457 0.320 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc([C@H]4CCCO4)n3CCNS(C)(=O)=O)C[C@H]2C)CC1 1690829256 VGWYYQCFXVKEQL-NZSAHSFTSA-N 483.639 0.058 0 10 JCAE C[C@H](C(=O)N1CCCC1)N1CCN(c2nnc(Cc3ccncc3)n2CCS(C)(=O)=O)CC1 1691009909 AJLKKXURNJDPBA-GOSISDBHSA-N 475.619 0.441 0 10 JCAE CC(C)NC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 1692558672 HHKMVXQYIGIZFK-IBGZPJMESA-N 478.642 0.172 0 10 JCAE C[C@@H]1CC[C@@H](Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)CCN2CCOCC2)C1 1693613797 HAWPXNGXUPPCOP-GUDVDZBRSA-N 470.640 0.816 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H]3CCCCO3)n2C[C@H]2CCCN2S(C)(=O)=O)C1 1696921024 BOSBOTJBOBUQCH-GQIGUUNPSA-N 454.597 0.906 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(COc3ccc(OC)cc3)n2C[C@@H]2CCOC[C@H]2OC)CCO1 1696972419 FFKNTGPLONMNSU-FFZOFVMBSA-N 475.546 0.868 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCN(CC(C)C)CC2)c1 1697017636 DKIFIYDWVWPVCH-LJQANCHMSA-N 475.619 0.964 0 10 JCAE COc1ccc(-c2nnc(N3CCC(OCC(N)=O)CC3)n2C[C@H]2CCS(=O)(=O)C2)cc1 1697363557 FKQXPRWHTJHLMZ-OAHLLOKOSA-N 463.560 0.859 0 10 JCAE COC[C@H](Cn1c(-c2cnccn2)nnc1N1CCC[C@H](CN(C)S(C)(=O)=O)C1)OC 1697760486 FNIFHOYYGKBVJT-CVEARBPZSA-N 453.569 0.504 0 10 JCAE O=S1(=O)CCN(c2nnc(-c3ccc(Cl)cc3F)n2CC2(O)CCS(=O)(=O)CC2)CC1 1698532385 FXTRGDXEKGTJHW-UHFFFAOYSA-N 492.982 0.912 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc(C(=O)Nc3ccccn3)n2C[C@H]2CCS(=O)(=O)C2)C1 1705958227 BBVDPVKUPVRERO-DLBZAZTESA-N 475.575 0.665 0 10 JCAE CC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2CC[C@@H](C(F)F)N2CCOCC2)CC1 1705984388 RYNSCZRLEPXBNE-KRWDZBQOSA-N 469.537 0.539 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3nnc(C(=O)NC(C)C)n3C[C@@H]3CCCOC3)CC2)cn1C 1707773322 AEPFBLLKEDEBNU-KRWDZBQOSA-N 494.622 0.396 0 10 JCAE CCN(CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](COC)C1)C1CC1 1710155866 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CC(C)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1CCc1cccc(C(=O)N(C)C)c1 1509683160 BZBKRGGTBYIDJR-UHFFFAOYSA-N 491.618 0.442 0 10 JCAE C[C@@H]1CCCN(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)[C@H]2CCS(=O)(=O)C2)C1 1512218661 BAHBNXHAUCUHHH-ZACQAIPSSA-N 459.638 0.535 0 10 JCAE CCN(CC)[C@H](C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC2(CC1)COC(=O)N2 1515498912 CGJCFMYGYQXKPH-HUUCEWRRSA-N 457.601 0.697 0 10 JCAE CCn1cc(CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(C)n(C)c2=O)cn1 1515762311 AYLAHBYPJYOOJZ-OAHLLOKOSA-N 462.580 0.797 0 10 JCAE CCn1nc(-c2nnc(N3CCC(CO)CC3)n2CCNS(=O)(=O)CC)c2ccccc2c1=O 1515947473 DAKMQWSSBRBULN-UHFFFAOYSA-N 489.602 0.823 0 10 JCAE CN(CC(F)(F)F)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)(C)C 1517095032 GJLMCZCCBMODFY-GFCCVEGCSA-N 470.518 0.914 0 10 JCAE CNC(=O)C1CCN(c2nnc(COc3cccc(C)c3)n2CCS(=O)(=O)NC)CC1 1517527230 BAEHVISYDDIERC-UHFFFAOYSA-N 450.565 0.677 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(Cc3cccnc3)nnc2N2CCC(C(N)=O)CC2)c1 1517619598 CKBLAMKJPQRAIY-UHFFFAOYSA-N 469.571 0.922 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCCCO2)C1 1517673591 BTVVBPDFSCEEDS-PMPSAXMXSA-N 457.553 0.179 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCc2sc(C)nc2C)CC1 1518653828 BDENVEATBGDLSO-INIZCTEOSA-N 482.632 0.791 0 10 JCAE COCC(=O)N1CCN(c2nnc(C(=O)NCc3ccc(Cl)cc3)n2CCn2cncn2)CC1 1518661969 DTCZVCPOVSJJPI-UHFFFAOYSA-N 487.952 0.448 0 10 JCAE CS(=O)(=O)[C@H]1CCCCN(c2nnc(Cc3ccncc3)n2CC(=O)N2CCOCC2)C1 1519508233 BLMXRGUDLMBNTG-SFHVURJKSA-N 462.576 0.526 0 10 JCAE O=C(CCn1c(-c2cc(Br)c[nH]2)nnc1N1CCS(=O)(=O)CC1)N1CCOCC1 1521293453 BAUOQSGUSHBGCP-UHFFFAOYSA-N 487.380 0.519 0 10 JCAE COC(=O)CC1(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)CCOCC1 1523944559 HRGHJKOWPYBFGO-UHFFFAOYSA-N 456.517 0.558 0 10 JCAE CNC(=O)COc1cccc(CC(=O)N[C@H](C(=O)N(C)Cc2nnc3n2CCC3)C(C)C)c1 1531315860 AZRGTAAJMSYIMF-QFIPXVFZSA-N 456.547 0.691 0 10 JCAE C[C@@H](O)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCc1ccccc1CN1CCOCC1 1540492955 CSURGYQMBCQMDJ-DNVCBOLYSA-N 453.586 0.924 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc(-c3cccn3C)n2CCS(=O)(=O)NC(C)C)C1 1540940512 CCBDOXAKUUVQBD-KRWDZBQOSA-N 451.597 0.916 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(F)c(C)c2)CCO1 1541071857 CENIIMYGGAZDBT-PBHICJAKSA-N 468.555 0.725 0 10 JCAE CC(C)(C)c1nnc(N2CCN(CC(=O)NC3CC3)CC2)n1C[C@H]1CCCN1S(C)(=O)=O 1541159819 FVWROAIOPQTYKO-QGZVFWFLSA-N 467.640 0.400 0 10 JCAE CC(C)[C@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCn2cncn2)C1 1541378706 GMLXINHRESNKSI-DLBZAZTESA-N 452.585 0.775 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)CC(=O)N2CCOCC2)n1C[C@]1(O)CCc2ccccc21 1541636370 FDCGXYITTAAWDU-HSZRJFAPSA-N 456.547 0.545 0 10 JCAE CC(C)NC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)c2ccco2)CC1 1541700565 DTUCDSLPURQQPY-HNNXBMFYSA-N 464.548 0.260 0 10 JCAE C[C@H]1CN(C(C)(C)Cn2c([C@@H]3CCOC3)nnc2N(C)CCNS(C)(=O)=O)C[C@@H](C)O1 1544533388 FMIYDPYZLMQEQM-IXDOHACOSA-N 458.629 0.655 0 10 JCAE CCCC(=O)N[C@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N(C)CC)C1 1546812895 BHRGQXCAVIYZCA-HOTGVXAUSA-N 454.597 0.544 0 10 JCAE CCCN1CCC[C@H]1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CCS(=O)(=O)CC 1547210221 GLHXFTBDOVNFBG-SJORKVTESA-N 461.654 0.926 0 10 JCAE CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1([S@@](C)=O)CC1)[C@H]1CCS(=O)(=O)C1 1547370150 FPJMHKSORVPZNB-MWSMCUOVSA-N 464.635 0.105 0 10 JCAE COC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCN(C3CC3)C2)CC1 1554554034 HDKKFEWVOJSCBE-GJZGRUSLSA-N 455.585 0.261 0 10 JCAE COc1ccccc1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCS(=O)(=O)CC1 1555082094 BAXOBZPZMBOBSC-CQSZACIVSA-N 457.578 0.374 0 10 JCAE CS(=O)(=O)NC[C@@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CSCCS2)C1 1555814989 HUJSSOSSRIYOFN-KKUMJFAQSA-N 474.678 0.843 0 10 JCAE CCOC(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(=O)N1CCN(c2ncccn2)CC1 1584568035 AMCQCNAVZWWVJE-LJQANCHMSA-N 454.531 0.989 0 10 JCAE CN(C)CCNC(=O)c1cccc(CNC(=O)CCN2CCN(C(=O)[C@@H]3CCCO3)CC2)c1 1584736087 HWTVHMZMQIIJJZ-NRFANRHFSA-N 459.591 0.308 0 10 JCAE CC(C)(O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N[C@H]2CCCC[C@H]21 1597808450 BKTIQZYGTGOALY-XHSDSOJGSA-N 470.596 0.019 0 10 JCAE CC(C)N(C)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC(C)(C)[C@H]1C 1607943084 FOGAFXWINFNHPV-SJORKVTESA-N 458.629 0.955 0 10 JCAE CC(C)N1CCC(O)(Cn2c(CNC(=O)c3cccs3)nnc2N2CCS(=O)(=O)CC2)CC1 1608066659 AEHQLTBMVLGXMA-UHFFFAOYSA-N 496.659 0.740 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1C[C@@H]1CCC(F)(F)C1 1608538004 GLYANERQNIKXRD-QGZVFWFLSA-N 483.564 0.833 0 10 JCAE Cc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)[C@@H](C)C3)n2C[C@H]2CCS(=O)(=O)C2)o1 1612044154 GPYSLEZZOLCMFM-DZGCQCFKSA-N 457.578 0.751 0 10 JCAE Cc1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1Cc1ccccc1S(=O)(=O)N(C)C 1612593669 CKSWRFCSYPZURK-UHFFFAOYSA-N 475.619 0.630 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2cccc(C(N)=O)c2)CC1 1613439156 BCKRZPVGBQFWLL-SFHVURJKSA-N 496.616 0.698 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2CC2([S@](C)=O)CCC2)CC1 1615327545 GQANATXRNNVMOY-UMSFTDKQSA-N 493.678 0.806 0 10 JCAE CN(c1nnc([C@@H]2CCOC2)n1Cc1cccc(CS(C)(=O)=O)c1)[C@@H]1CCS(=O)(=O)C1 1617757935 IDWLJLZTKSTKES-QZTJIDSGSA-N 468.601 0.998 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2Cc2ccc(N(C)C)nc2)CCO1 1618682945 ATFRPYOKGUZFRJ-MRXNPFEDSA-N 465.518 0.386 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](C)Cc2cccs2)CCO1 1618684774 ICFSFFQMQYMHRL-FMKPAKJESA-N 470.621 0.780 0 10 JCAE CNC(=O)CCN(C)c1nnc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1CCNS(C)(=O)=O 1618768179 DPLDZIWQUOCMHO-OAHLLOKOSA-N 487.627 0.514 0 10 JCAE COCC1(Cn2c([C@H]3CCOC3)nnc2N2CCC(NS(C)(=O)=O)CC2)CCOCC1 1619648080 ATJYDXLAPRUYMY-INIZCTEOSA-N 457.597 0.743 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)n2CC(F)(F)F)C1 1620171414 ALPWWARVVCUICY-KBPBESRZSA-N 496.512 0.001 0 10 JCAE NS(=O)(=O)c1ccc(C(=O)Nc2cnn(CCN3CCOCC3)c2)cc1Br 1627085677 GOCWVEHLTDLJKP-UHFFFAOYSA-N 458.338 0.878 0 10 JCAE CN(C)c1ccc(C(=O)N2CC(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)cn1 1628790400 ASWNJPVEIOCEHL-UHFFFAOYSA-N 453.565 0.855 0 10 JCAE CS(=O)(=O)CCN(C(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1)C1CC1 1628798706 HIUKBXPOYGSXKR-UHFFFAOYSA-N 459.590 0.567 0 10 JCAE COC(=O)[C@](C)(NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)C1CC1 1629526794 DTCFWJAVUHZKJV-OAQYLSRUSA-N 451.545 0.758 0 10 JCAE Cc1cc(C)nc(-n2[nH]c(C(=O)N(C)[C@H]3CCCC[C@H]3S(C)(=O)=O)c(CCO)c2=O)n1 1629859102 BZDDTIQYUKNACI-JKSUJKDBSA-N 451.549 0.535 0 10 JCAE CC(=O)N[C@](C)(C(=O)N1CCN(S(=O)(=O)C2CC2)CC1)c1ccc(S(C)(=O)=O)cc1 1633089766 BOPOYHRAOOXTDF-IBGZPJMESA-N 457.574 0.078 0 10 JCAE CS(=O)(=O)CC[C@@H](NS(=O)(=O)/C=C\c1ccccc1)C(=O)N1CCn2nccc2C1 1640946711 GEXFINDFTVKDTL-DVNIYVAHSA-N 452.558 0.619 0 10 JCAE Cc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)N2CCN(c3ncccc3C(N)=O)CC2)c1 1659812944 CKGIAZRCQPFIAY-UHFFFAOYSA-N 452.558 0.712 0 10 JCAE CS(=O)(=O)CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1 1660869241 ANSOEKGZGBOPDM-NSHDSACASA-N 454.368 0.869 0 10 JCAE CNS(=O)(=O)c1cccc(S(=O)(=O)N(C)C[C@@]2(O)CCN(Cc3ccccc3)C2)c1 1664729944 GDKISLAPZBMWKS-FQEVSTJZSA-N 453.586 0.852 0 10 JCAE Cc1cc(F)ccc1N1CCC[C@@H](NC(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)C1 1669092216 FHSCABLIMWEVFQ-QGZVFWFLSA-N 459.526 0.775 0 10 JCAE CCOC(=O)C[C@H]1CCCN1C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1 1674099082 HKASZJCSNDBPRG-QGZVFWFLSA-N 453.565 0.661 0 10 JCAE CS(=O)(=O)NC1CC(NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)C1 1681705234 DWRWZDNCQZWRGW-UHFFFAOYSA-N 452.505 0.061 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(N(C)C)CCCCC2)CC1 1690849855 AAPPALZKMACUEN-LJQANCHMSA-N 497.666 0.544 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)CC2CCCC2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1692811521 GBTLQMBXKIZYQK-ZBFHGGJFSA-N 462.642 0.796 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCOC3(CCC3)C2)n1CC(C)(C)N1CCOCC1 1692859627 DAOQVZTYILPGSF-MRXNPFEDSA-N 456.613 0.758 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CC1(O)CCOCC1 1693745182 HFPYLVAEIJCUEF-INIZCTEOSA-N 492.602 0.404 0 10 JCAE CCC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1694897111 DMYNXOJWIBPQRK-MRXNPFEDSA-N 460.622 0.746 0 10 JCAE CCOCc1nnc(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)n1CC1([S@](C)=O)CC1 1696319524 CCGHOAQLCUBPAP-JTBPQFFMSA-N 475.637 0.357 0 10 JCAE CCOCc1nnc(N2CCN(c3ccc(C(N)=O)cc3)CC2)n1C[C@H](C)N1CCOCC1 1696330902 CEXPJNDOIMGAKD-SFHVURJKSA-N 457.579 0.961 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@H]3CCCCO3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1696955814 BQFYQGVFAWVTMA-MRXNPFEDSA-N 455.581 0.422 0 10 JCAE CS(=O)(=O)[C@@H]1CCCCN(c2nnc(CN3CCCC3=O)n2CC2CCS(=O)(=O)CC2)C1 1698295089 HFGBEKHTFXYQJL-QGZVFWFLSA-N 487.648 0.629 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(Cl)nc2)CC1 1705995092 ZOIPYDQEAFJQLK-INIZCTEOSA-N 483.982 0.376 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(Cc3cccnc3)n2CCCN2CCC[C@@H]2C(=O)N(C)C)CCO1 1706052371 FANFATHUFGAQRM-FGZHOGPDSA-N 498.632 0.548 0 10 JCAE CC(C)(C)c1nnc(N2CCN(CC(=O)N3CCCCC3)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1706116416 BXDPLLYRUSJKPC-QFIPXVFZSA-N 482.651 0.260 0 10 JCAE Cc1nc2n(n1)CCN(c1nnc([C@H]3CN(S(C)(=O)=O)CCO3)n1CCC(C)(F)F)C2 1707842263 FWVPEISIYQEYBS-CYBMUJFWSA-N 460.511 0.576 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(C(=O)NC)CC2)n1C[C@H](C)CN1CCN(CC)CC1 1708750675 GUWXOZNGAAZWEL-LJQANCHMSA-N 491.685 0.932 0 10 JCAE CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCCN(C)S(=O)(=O)CC)C[C@H]1C 1710272093 BJBAOFIWNLESKO-QGZVFWFLSA-N 455.629 0.716 0 10 JCAE CN(C[C@@H]1CCCOC1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCCS(=O)(=O)C1 1711153809 AMIASSKFFJYCKQ-YESZJQIVSA-N 460.622 0.868 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@@]1(O)C[C@H]2CC[C@H]1C2 1711380761 BCYSIIIMQFVKCY-VDNWNZSNSA-N 498.650 0.515 0 10 JCAE CNC(=O)CCn1c(-c2cnccn2)nnc1N1CCCN(S(=O)(=O)c2ccccc2)CC1 1711400077 FSDVUCDHLCYYKU-UHFFFAOYSA-N 470.559 0.772 0 10 JCAE CNS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1Cc2ccccc2C2(CCC2)C1 1711416797 CSBASOVLVAJKRH-HNNXBMFYSA-N 482.632 0.879 0 10 JCAE COc1ccc(Cn2c(C(=O)N3CCCC3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)c(OC)n1 1711832893 GVWSWMPFAZVBEI-OAHLLOKOSA-N 464.548 0.598 0 10 JCAE COc1cccc(-c2nnc(N3CCN(C(C)=O)CC3)n2CC2(O)CCS(=O)(=O)CC2)c1 1711914381 GEGWRWXKABIZEE-UHFFFAOYSA-N 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CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCCO2)C1 1540942315 GGBHRUQPOVJWRZ-QRVBRYPASA-N 484.623 0.485 0 10 JCAE CC(C)C(=O)NC[C@@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCN(C)C2)C1 1541273451 CRTCKZOOKXPHHB-SPEDKVCISA-N 482.651 0.235 0 10 JCAE Cc1cc(C)n(-c2ccc(Cn3c([C@@H]4CCC(=O)N4)nnc3N(C)CCNS(C)(=O)=O)cn2)n1 1543001736 AGJGSDWQYPGETM-KRWDZBQOSA-N 487.590 0.460 0 10 JCAE Cc1cc(C)n(Cc2nnc(N(C)C3CCN(S(C)(=O)=O)CC3)n2CCc2n[nH]c(C)n2)n1 1543007487 BECZTPUJZJWOKL-UHFFFAOYSA-N 476.611 0.669 0 10 JCAE CCc1nnc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1C[C@@H](C)N(C)Cc1ccccc1 1546542195 BOIVNHSOHXSQOQ-GOSISDBHSA-N 481.605 0.828 0 10 JCAE CCO[C@@]1(c2nnc(N3CC[C@@H](C(=O)NCC(F)(F)F)C3)n2CCNC(=O)C2CC2)CCOC1 1547882929 AZRNYQDBOOLCKK-QRWLVFNGSA-N 488.511 0.961 0 10 JCAE CCO[C@]1(c2nnc(N3CCCN(S(C)(=O)=O)CC3)n2C[C@@]2(O)CCC[C@@H]2C)CCOC1 1547909198 GPQIBZRONCPXNU-DZFGPLHGSA-N 471.624 0.953 0 10 JCAE CNS(=O)(=O)CCn1c(CNC(=O)c2cccs2)nnc1N1CC(C)(C)OC[C@@H]1C 1554509617 HTXXQLORZMIGIW-ZDUSSCGKSA-N 456.594 0.823 0 10 JCAE COC(=O)N1CCC(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC(N(C)S(C)(=O)=O)CC2)CC1 1554550450 HXJDKUYFAIQOMQ-KRWDZBQOSA-N 497.622 0.568 0 10 JCAE COc1ccc(CCc2nnc(N3CC[C@@H](S(C)(=O)=O)C3)n2CCS(=O)(=O)N(C)C)cc1 1554893486 CCIVIZCLGFBGMO-GOSISDBHSA-N 485.632 0.587 0 10 JCAE COC[C@H](Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCNC(=O)CC1)OC 1555245860 CNZDRWXHMWANSQ-INIZCTEOSA-N 466.564 0.183 0 10 JCAE COCCN1C[C@@H](Cn2c(C(=O)NC(C)C)nnc2N2CCN(C(=O)C(C)(C)C)CC2)CC1=O 1555571016 ATRZLCNGTDEIIK-KRWDZBQOSA-N 477.610 0.606 0 10 JCAE CCS(=O)(=O)c1ccc(CNC(=O)[C@H](NS(=O)(=O)c2cccs2)[C@H](C)O)s1 1556486223 DGKQDJBSVBPKRV-IINYFYTJSA-N 452.601 0.947 0 10 JCAE COC(=O)CCNC(=O)[C@H]1CS[C@H](C)N1C(=O)CNC(=O)c1ccccc1OC(F)F 1556929662 BKGHNLGLWWXPQB-DGCLKSJQSA-N 459.471 0.987 0 10 JCAE CN(CCN(C)S(=O)(=O)c1[nH]cnc1Br)c1ccc(S(N)(=O)=O)cc1 1561601873 AROQQPXVVGZEMW-UHFFFAOYSA-N 452.356 0.577 0 10 JCAE COCCN1C(=O)c2ccc(C(=O)N3CC[C@H](OCCN4CCCC4)C3)cc2S1(=O)=O 1566316471 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NC(=O)[C@H](Cc1cccs1)NC(=O)C1=C[C@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@H](O)[C@@H](O)C1 1614386212 OOVQKXSYJMHEAZ-BOSXTWCSSA-N 493.582 0.223 0 10 JCAE Cn1cccc1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)Cc4cccs4)[C@H]3C(=O)N2C1 1614588935 MBHYFZVTYOCBOS-LRCYWBKYSA-N 455.540 0.128 0 10 JCAE CO[C@@H]1CN(C(C)=O)CCCN(C(=O)c2ccnn2C(C)C)CCCCOC[C@@H](O)[C@H]1O 1615108187 LAIVEWLXXWESGC-NJDAHSKKSA-N 454.568 0.692 0 10 JCAE CC(C)C[C@H]1NC(=O)[C@H]2C[C@@H](CN2C)NC(=O)Cc2ccc(cc2)OCCn2cc(nn2)CNC1=O 1615694594 WSZOFGWIRWAQNG-VLCRHTCISA-N 497.600 0.249 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(OCC(N)=O)CC3)n2Cc2ccc(OC)nc2)CCOC1 1616212706 FNIXVSIFYDMREC-QFIPXVFZSA-N 460.535 0.853 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(C2CCN(c3ncccn3)CC2)n1CCN1CCCCC1 1618310504 COCKDAVCCUXLBD-UHFFFAOYSA-N 491.666 0.923 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(C(=O)NC(C)C)n2Cc2cccc(NC(=O)[C@H]3CCCO3)c2)CCO1 1618679908 CVDGDNVQMUUQKZ-RTBURBONSA-N 499.572 0.533 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H]1CN(CC(C)C)CCO1 1618745257 GGTSCSXSMJZEIN-ZWKOTPCHSA-N 470.640 0.499 0 10 JCAE COCCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2cccs2)CC1=O 1619933489 DPZNORCXVNONTK-CQSZACIVSA-N 456.594 0.488 0 10 JCAE CN(C)C(=O)COC1CN(C(=O)CNS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C1 1621471484 DZTUVNUJHDJWEE-UHFFFAOYSA-N 457.858 0.953 0 10 JCAE CC(C)(C)c1nc(CN2CCN(C(=O)[C@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)CC2)no1 1629835390 GUUBIYVWYYBTBA-LSDHHAIUSA-N 453.565 0.047 0 10 JCAE C[C@]1(CNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)CCCS1 1630470074 GRHHMFDULXKYRA-IFXJQAMLSA-N 457.574 0.772 0 10 JCAE CNC(=O)N[C@@H]1CCCN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccccc2OC)C1 1634451866 GBUYLHDUAZHPPT-ZBFHGGJFSA-N 454.549 0.148 0 10 JCAE COc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@H](CN3CCOCC3)C2)cc1OC 1635117242 DFCMJNKEAIBOQJ-QGZVFWFLSA-N 455.577 0.943 0 10 JCAE Nc1nc(C(=O)NC[C@H](CO)Cc2ccccc2Br)nc(N2CCOCC2)n1 1638559329 GYUSYEABJDSPNC-GFCCVEGCSA-N 451.325 0.634 0 10 JCAE CC(C)CN(C(=O)CN(C)[C@@H](C)[C@H](C)S(C)(=O)=O)c1c(O)nc(=O)n(CC(C)C)c1N 1641769497 GXLWBRKQMXTQAG-GJZGRUSLSA-N 459.613 0.930 0 10 JCAE O=C(CN[C@@H](C1CC1)[C@@]1(CO)CCCO1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1645880610 GQEJXJUIQZHEJE-SFTDATJTSA-N 453.561 0.556 0 10 JCAE O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)[C@@H]1CCCN1C(=O)NCc1cccc(Br)c1 1648253006 GENCFGSBDUPHIH-QLFBSQMISA-N 460.350 0.397 0 10 JCAE COc1ccc(CN2CCCN(C(=O)CN3CCN(C(=O)[C@@H]4CCCN4C)CC3)CC2)cc1 1653839962 AGSFREOUGOOTIQ-QHCPKHFHSA-N 457.619 0.968 0 10 JCAE O=C(OCc1ccccc1)N1CC(S(=O)(=O)N2CCC(C(=O)N3CCOCC3)CC2)C1 1659422859 BQRRHZBKRWLVHU-UHFFFAOYSA-N 451.545 0.908 0 10 JCAE CC(=O)N1CCc2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)NCCC(N)=O)cc21 1661032921 GHGKDDPJRHTYQA-IBGZPJMESA-N 458.540 0.477 0 10 JCAE CCN(CC)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN(C(C)=O)CC3)CC1 1661404928 CZAPALUWDBUDOW-UHFFFAOYSA-N 450.605 0.808 0 10 JCAE CN(C)CCOc1cccc(CNC(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)c1 1674764138 GVICNCRBGZYIGW-FQEVSTJZSA-N 454.593 0.963 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)N2CC[C@H](S(=O)(=O)NC)C2)s1 1678732191 HKZUIJBTZUXRNA-AWEZNQCLSA-N 452.624 0.654 0 10 JCAE COC(=O)c1ccsc1N1CC[C@@H](NC(=O)NCC2CCN(S(C)(=O)=O)CC2)C1=O 1680102114 DKWACLJMKPILPR-CQSZACIVSA-N 458.562 0.611 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(-c3ccccc3C)n2C[C@H]2CCN(S(C)(=O)=O)C2)CCO1 1690956960 ATUFEAQUSLGGNF-RBUKOAKNSA-N 476.603 0.876 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H](CNS(C)(=O)=O)C2)n1C[C@@H](C)CN1CCOCC1 1692741255 FVEUSPSLEWKTOP-ZWKOTPCHSA-N 485.655 0.150 0 10 JCAE Cc1nc(CCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS(=O)CC2)sc1C 1692907856 GJKFVCAFVQXYMF-OAHLLOKOSA-N 488.661 0.496 0 10 JCAE CCc1nn(C)c(OC)c1Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(NS(=O)(=O)CC)CC1 1694609181 DEOMEHOSGCWBKM-KRWDZBQOSA-N 494.622 0.490 0 10 JCAE CCN(Cc1cnn(C)c1)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1CCS(=O)(=O)C1 1695692879 CYVSCLUGOOCWHV-KGLIPLIRSA-N 459.598 0.083 0 10 JCAE CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC1CCCC1 1696480619 ADELURFFIKQVLC-MRXNPFEDSA-N 463.626 0.672 0 10 JCAE CN(C1CCN(c2nnc(CN3CCCC3=O)n2CCCC(=O)NC2CC2)CC1)S(C)(=O)=O 1696651818 IDBQMRGGFDWNBG-UHFFFAOYSA-N 481.623 0.320 0 10 JCAE CNC(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3OC)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1697012470 ADNCPIKKFRPFQC-HXUWFJFHSA-N 498.993 0.618 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccc(OC)cc2)nnc1N1CCO[C@@H]([C@H]2CCCO2)C1 1697023013 CRUSPURICVOUHE-QZTJIDSGSA-N 451.549 0.887 0 10 JCAE COC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(F)(F)F)C1 1697036621 DSUQWUQRMYBKIJ-VXGBXAGGSA-N 455.459 0.563 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC[C@H](C(N)=O)C3)n2CCc2cccc(F)c2F)C1 1698312988 CXTQFAHSOZYDKI-RDJZCZTQSA-N 498.556 0.834 0 10 JCAE CC(C)NC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)NC2CCCCC2)CC1 1706645797 BSIFOEJYMQISBR-SFHVURJKSA-N 474.610 0.325 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](N3CCCC3=O)C2)n1CC1([S@@](C)=O)CCC1 1706877973 DXEIQWXJZMCWQK-ADKURLETSA-N 486.664 0.781 0 10 JCAE CCCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](CNC(=O)CCC)C1 1709845972 HUXOMZOGOFMUBD-IAGOWNOFSA-N 468.624 0.839 0 10 JCAE 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CC[C@@H]1C(=O)NCCN1c1nnc(Cn2ccc3ccccc32)n1CCNS(=O)(=O)CC 1293241189 AFXNQLKJZLOTNF-QGZVFWFLSA-N 459.576 0.935 0 10 JCAE CCN(CC)[C@H](C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1295378357 CWJPFAFDQNWJGN-VQHPVUNQSA-N 454.597 0.845 0 10 JCAE CCS(=O)(=O)NCCn1c(C(=O)N2CCCC2)nnc1N1CC[C@@H](CNC(=O)OC(C)(C)C)C1 1297767757 AZJRHADHDDOZRJ-INIZCTEOSA-N 499.638 0.804 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2cnn(C)c2)nnc1N1CCCN(C(=O)OCC(C)C)CC1 1297778572 BCFMBFLIKLOAQO-UHFFFAOYSA-N 482.611 0.923 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CCN2CCOC[C@H]2C)CCO1 1299130840 ARUZQRBTLBHHRT-APWZRJJASA-N 492.602 0.021 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2ccc(Cl)cc2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1299314473 HSXPVOVPRHWWFB-HNNXBMFYSA-N 461.997 0.695 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCN2CCCCC2)CC1 1300902564 DYKVXYXLFIHROR-MRXNPFEDSA-N 471.628 0.106 0 10 JCAE C[C@H](C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O)N1CCN(C(=O)OC(C)(C)C)CC1=O 1301614427 ODODMOYMODYIQB-KFWWJZLASA-N 456.540 0.551 0 10 JCAE COCCN1CCN(c2nnc(Cc3ccncc3)n2Cc2ccc(C(N)=O)nc2)C[C@@H]1C 1301918001 DKTFKIAGXYZOCL-KRWDZBQOSA-N 450.547 0.963 0 10 JCAE CS(=O)(=O)[C@H]1CCN(c2nnc(Cc3ccccn3)n2CCS(=O)(=O)CC2CC2)C1 1302445067 GFGHEVMZVJFHHJ-KRWDZBQOSA-N 453.590 0.712 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC3CCOCC3)CC2)n1C[C@](C)(O)c1ccco1 1303864480 CXVBPHNBMKYKJM-JTSKRJEESA-N 496.634 0.938 0 10 JCAE Cc1nc2n(n1)CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCC(=O)NC1CCCCC1)C2 1304772972 BRTCIOURCYFIQV-CQSZACIVSA-N 479.611 0.647 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(COc2ccc(Cl)cc2)n1C[C@]1(O)CCS(=O)(=O)C1 1306258787 BSDYXCRQXCCEQI-OXJNMPFZSA-N 483.978 0.775 0 10 JCAE CCCC(=O)N[C@@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(O)CC(OCC)C2)C1 1306504073 BZBWERLGECGVJF-QGUMVPPKSA-N 483.635 0.995 0 10 JCAE CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCN1CCCC1)[C@H]1CCS(=O)(=O)C1 1313603142 FEUAJPXCPIGENZ-SJORKVTESA-N 459.638 0.680 0 10 JCAE CCOc1ncccc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N[C@H]2CCCC[C@@H]21 1314229905 AFWWPTFKZASEAT-XIRDDKMYSA-N 477.591 0.978 0 10 JCAE CN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCCCC1=O)[C@H]1CCSC1 1314690246 GPCHIXOHQJJIQD-DLBZAZTESA-N 486.664 0.955 0 10 JCAE Cn1nnc(Cn2c(CN3CCCC3=O)nnc2N2CCC([C@@](C)(O)C(F)(F)F)CC2)n1 1314934370 DIBLMCNDMATNCJ-QGZVFWFLSA-N 457.461 0.502 0 10 JCAE CNC(=O)C1CCN(c2nnc(COc3ccc(C)cc3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1315002618 DCSQVFOXWHWVCR-JOCHJYFZSA-N 477.587 0.678 0 10 JCAE CO[C@]1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(C(=O)C(C)(C)C)CC2)CCOC1 1315277122 GPVZORKRUIGXRQ-IERDGZPVSA-N 469.608 0.680 0 10 JCAE COCCN1CCN(c2nnc(-c3ccccc3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1=O 1316127828 BIEMZYRPQNGYCO-GOSISDBHSA-N 462.576 0.664 0 10 JCAE CS(=O)(=O)CC1(Cn2c(Cc3ccccn3)nnc2N2CCC(NS(C)(=O)=O)CC2)CC1 1316341006 CQEGKMAWLOXFQX-UHFFFAOYSA-N 482.632 0.607 0 10 JCAE CCN1C(=O)C[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)[C@H]1c1cccnc1 1354824894 DNEBTCDPFQJQRT-GHTZIAJQSA-N 471.539 0.750 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c(C(=O)NC(C)C)nnc2N2CCN(C(=O)[C@H]3CCCN3C)CC2)C1 1359367167 DQHVDBUTDWZXIA-VQTJNVASSA-N 488.637 0.418 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCSC(F)(F)F)CCO1 1359445099 BTYYBRCQZDBZRM-PWSUYJOCSA-N 474.531 0.483 0 10 JCAE CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)N2CCS(=O)(=NS(C)(=O)=O)CC2)C1 1450198660 CBGCFIZNEWCBTB-MRXNPFEDSA-N 456.546 0.454 0 10 JCAE C[C@H](CCN1CCN(C)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 1467286610 GWPXXRMMXIWUGV-SUMDDJOVSA-N 459.012 0.606 0 10 JCAE Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCOCC1 1474902439 DDLPZRQJGPHGET-UHFFFAOYSA-N 453.542 0.933 0 10 JCAE Cc1cnn(C[C@H]2CN(c3nnc(Cc4cccnc4)n3CCS(=O)(=O)N(C)C)CCO2)c1 1492623718 AKDGCKQZLGEGNF-LJQANCHMSA-N 474.591 0.566 0 10 JCAE CC[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CC(=O)N(CCOC)C2)C1 1499600593 HUNZUGABKLABAB-KZNAEPCWSA-N 484.623 0.342 0 10 JCAE CCCCN(C)C(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2COCCO2)CC1 1500361038 FINTWJSDMLALAT-WMZOPIPTSA-N 486.639 0.779 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)CC1 1502342583 ACLUWWGHDGTGRD-IPMKNSEASA-N 481.667 0.516 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2ccccn2)nnc1N1CCO[C@H](Cn2cc(C)cn2)C1 1503281166 CRRUWKUZPSXCIS-KRWDZBQOSA-N 460.564 0.690 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc(-c2cc(Br)c[nH]2)n1CC(=O)NCC(F)F 1503634396 FCDXWFRODAEAEI-UHFFFAOYSA-N 469.312 0.898 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc(Cc3ccccc3OC)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1503753250 DFAACXQNBGEUHX-VGSWGCGISA-N 477.587 0.390 0 10 JCAE CNC(=O)CC1CCN(c2nnc(Cc3ccccc3OC)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1503788254 FCKBLVQBOWCHJB-HSZRJFAPSA-N 491.614 0.780 0 10 JCAE CNS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCCN(C(=O)OCC(C)C)CC1 1503835283 HGLTVEIVLCKLHZ-UHFFFAOYSA-N 485.611 0.254 0 10 JCAE COC[C@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCCN(CC(=O)N2CCCC2)CC1)OC 1504575350 FHVGYVQIUZAJJL-IBGZPJMESA-N 477.610 0.310 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@H](NC(=O)NC3CC3)C2)n1CCCN1CCCO[C@@H](C)C1 1509638571 CKXVBDBXSDSBAY-HKUYNNGSSA-N 476.626 0.958 0 10 JCAE CC[C@H](C)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(CS(C)(=O)=O)CC1 1513114805 CFCDQCKBRMANPD-JKSUJKDBSA-N 477.653 0.918 0 10 JCAE CN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@](C)(O)c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 1517052203 HLJZAWPGAFKGGP-LIVBEALHSA-N 486.591 0.850 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[C@@H](O)C2)C1 1517476528 GXNSGSFCLGZRPQ-PZTGFMGMSA-N 484.623 0.125 0 10 JCAE COC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)C(C)(C)C)CC1 1517674271 CYUDXKYTVVYCAT-OAHLLOKOSA-N 455.581 0.732 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cccc(C)c2)CC1 1518662425 HTKPRATVHBYGDE-INIZCTEOSA-N 450.565 0.540 0 10 JCAE CCN1CCOC[C@H]1C(=O)NCC1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 1529510612 FANSVBKNUKUEHY-SFHVURJKSA-N 455.577 0.941 0 10 JCAE COCCN1C(=O)c2ccc(C(=O)N[C@](C)(C(=O)N(C)C)C(F)(F)F)cc2S1(=O)=O 1531562041 ANEBZRWTEMGFAJ-MRXNPFEDSA-N 451.423 0.617 0 10 JCAE COC(=O)CCN1CCN(C(=O)[C@](C)(NC(C)=O)c2ccc(S(C)(=O)=O)cc2)[C@@H](C)C1 1537162956 GHZDSDZNTYYMMX-YCRPNKLZSA-N 453.561 0.537 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCC(N2CCCC2=O)CC1 1541711680 CZDIPYRVXAEYMS-UHFFFAOYSA-N 462.580 0.654 0 10 JCAE C[C@@H]1COCCN1CCn1c(C(=O)N2CCCC2)nnc1N1CCC(S(C)(=O)=O)CC1 1545121072 ICBRJAFXMONWJU-MRXNPFEDSA-N 454.597 0.248 0 10 JCAE CCN(C)C(=O)Cn1c(COc2ccccc2OC)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1547322033 DYUQCJCKFQHBKV-UHFFFAOYSA-N 482.545 0.931 0 10 JCAE CCN(c1nnc(Cc2cn3ccccc3n2)n1CCNS(=O)(=O)CC)[C@@H]1CCS(=O)(=O)C1 1547379400 APLSVKSXKPDZMP-QGZVFWFLSA-N 495.631 0.469 0 10 JCAE CN(C(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCS(=O)(=O)CC1)C1CCCCC1 1552638835 BUROPXWGIHNVTE-UHFFFAOYSA-N 475.575 0.951 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@]1(C)CCCS1 1554126180 BFGWZBQMVFTCDD-HNAYVOBHSA-N 457.622 0.761 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CCC(=O)N(C)C)C1 1554420259 BRZWQPYXTURKRO-MRXNPFEDSA-N 462.576 0.789 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(Cc3ccncc3)nnc2N(C)CCS(C)(=O)=O)c1 1554499740 GXDNCOPQCOJOOR-UHFFFAOYSA-N 478.600 0.701 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[C@H]2CCO[C@H](C)C2)CC1 1555205176 HZRFOTMICHRKEL-IKGGRYGDSA-N 486.639 0.825 0 10 JCAE CS(=O)(=O)NCCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCOC2(CCC2)C1 1555817440 BAOJFQJLXCLZMS-UHFFFAOYSA-N 469.589 0.657 0 10 JCAE CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc(S(=O)(=O)N(C)C)c(Br)c1 1558163683 HMXBFFJBCOHTMP-ZDUSSCGKSA-N 458.338 0.510 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H]4CCCCO4)n3CCC(=O)N(C)C)C[C@H]2C)CC1 1596268363 WKWHBAUIJQYFPY-MISYRCLQSA-N 461.611 0.987 0 10 JCAE CC(C)NC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCC(N2CCCNC2=O)CC1 1610016628 FZTARNSSYNZRKR-UHFFFAOYSA-N 469.550 0.834 0 10 JCAE Cc1ccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)c(=O)n1C 1612077647 ASBQCOCTIVTWQZ-RDJZCZTQSA-N 477.591 0.050 0 10 JCAE C[C@H]1C[C@@H](C)CN(CCCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)OC[C@@H]3C2)C1 1612674858 ARUHQYAGCJUBQC-XDNAFOTISA-N 483.639 0.897 0 10 JCAE 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494.526 0.416 0 10 JCAE Cc1nn(CC(=O)NC(C)(C)C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCOCC2)C1 33086183 XORNYJAHWUHAFA-KRWDZBQOSA-N 469.608 0.674 0 10 JCAE COc1cccc(-n2nc(C(=O)N3CCN(C(C)=O)CC3)c(=O)n(Cc3ccc(F)cc3)c2=O)c1 36087694 DQURIFLZFPSYBG-UHFFFAOYSA-N 481.484 0.895 0 10 JCAE N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 39814415 OSMTVLSRTQDWHJ-HLAWJBBLSA-N 496.520 0.905 0 10 JCAE Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C 40163324 ZKUKMWMSYCIYRD-LDDOYCOJSA-N 461.496 0.832 0 10 JCAE biogenic COC(=O)c1ccc([C@@H]2N[C@](CCSC)(C(=O)O)[C@H]3C(=O)N(CCS(C)(=O)=O)C(=O)[C@H]32)cc1 247845062 PJKKIYDFDWCGDH-PTDBIEIZSA-N 498.579 0.340 0 10 JCAE COc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)cc4C)nn3)CC2)cc1C(N)=O 585477957 ZEAKZYSXCYYOBB-UHFFFAOYSA-N 471.543 0.898 0 10 JCAE C[C@@H](C(=O)N1CCN(c2cnnc(N3CCOCC3)c2)CC1)N1C(=O)c2ccccc2C1=O 585493306 MDYGWEAXOLAKEO-INIZCTEOSA-N 450.499 0.647 0 10 JCAE 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455.562 0.142 0 10 JCAE CCOC(=O)CNC(=O)C1CCN(C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)CC1 1222940923 GSKBDKAGUVBUAO-UHFFFAOYSA-N 454.549 0.538 0 10 JCAE O=C(CN1C(=O)CCOc2ccccc21)NC1CCN(S(=O)(=O)C2CCOCC2)CC1 1265300229 FAHLHPKLKUQWOF-UHFFFAOYSA-N 451.545 0.892 0 10 JCAE CC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2CCCCN2CCC[C@@H]2CO)[C@@H](C)C1 1286867089 JWMDCUSRAZNFSN-AZUAARDMSA-N 461.611 0.808 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(c3cnn(C)c3)CC2)n1CCC1(O)CCOCC1 1288818773 CURLVBLJTUUVIN-INIZCTEOSA-N 481.623 0.937 0 10 JCAE CC[C@H](C)[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1)OC 1291418656 AOLKINDFKPXDDZ-XHSDSOJGSA-N 463.626 0.323 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1Cc1cnn(C)c1C 1292126140 IDHABHDEYWREPX-AWEZNQCLSA-N 466.612 0.757 0 10 JCAE CC[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(C(C)=O)CC1)N1CCCC1 1292221954 DDTIGLGDKUMYLX-WOJBJXKFSA-N 497.666 0.544 0 10 JCAE CN(CC(C)(C)CN1CCOCC1)c1nnc([C@@H]2CCCCO2)n1C[C@@]1(O)CCS(=O)(=O)C1 1298238968 DEVMFMFRQAMFRK-AVRDEDQJSA-N 485.651 0.864 0 10 JCAE CNC(=O)N1CCN(c2nnc(CN3CCCC3=O)n2Cc2ccc(OC)cc2OC)CC1 1299287905 GVEAVJYTWRKOPZ-UHFFFAOYSA-N 457.535 0.927 0 10 JCAE CO[C@](C)(Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCCN(S(C)(=O)=O)CC1)C1CC1 1299509414 FJHPCLSMFACGES-HNAYVOBHSA-N 475.637 0.467 0 10 JCAE COc1ccc(-c2nnc(N3CCO[C@H](CNC(C)=O)C3)n2CCc2n[nH]c(C)n2)cc1OC 1300082796 HGMHJEGEQPWSIB-QGZVFWFLSA-N 470.534 0.973 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cnn(C)c2C)C1 1301855734 GGFHUMOKNPREJL-CZUORRHYSA-N 452.585 0.331 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC[C@H](C(N)=O)C3)n2Cc2ccccc2F)C1 1302483210 DNSDLYOGNFKTGN-RDJZCZTQSA-N 466.539 0.500 0 10 JCAE CC(C)Cc1nnc(N2CCN(CC(=O)N(C)C)CC2)n1CC1CCN(CCN(C)C)CC1 1302956378 GIQBOVUOVFZHJS-UHFFFAOYSA-N 462.687 0.960 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCc1ccc(O)cc1 1303777539 HDFFZGZOXFLORM-GOEBONIOSA-N 456.590 0.998 0 10 JCAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc(-c2cnn(C)c2)n1C[C@H]1CCCS(=O)(=O)C1 1314517905 GLGLIQRCFSHNFS-LSDHHAIUSA-N 458.610 0.763 0 10 JCAE COc1ccc(Cn2c(C(=O)N3CCCC3)nnc2N2CCC(N(C)S(C)(=O)=O)CC2)cn1 1315482732 GZJGKXFEWOIWHE-UHFFFAOYSA-N 477.591 0.826 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(C)COCCO2)CC1 1359350696 LYKPJTSTNTYHPO-LIRRHRJNSA-N 458.585 0.141 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc(-c3cccnc3)n2CCOCCS(C)(=O)=O)C1 1359358537 BSZBMIFTCKBMAM-KRWDZBQOSA-N 450.565 0.706 0 10 JCAE COc1ccc(CC(=O)N2C[C@H](N(C)C)[C@H](SC)C2)cc1S(=O)(=O)N1CCOCC1 1447100419 GTDIUVHBTFKCMP-FUHWJXTLSA-N 457.618 0.763 0 10 JCAE COC(=O)c1cc(Br)cc(S(=O)(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)c1 1462895341 AKCWTIOWHIOSOT-LBPRGKRZSA-N 455.352 0.938 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)NCC(=O)NCCOc2ccc(S(C)(=O)=O)cc2)c1 1464909193 QOLKLEKMEZGOQU-UHFFFAOYSA-N 454.526 0.766 0 10 JCAE CCN1CCN(C[C@@H](C)CNC(=O)NC2CCN(S(=O)(=O)C3CCOCC3)CC2)CC1 1468796876 BRLUKXDUNCEZDS-SFHVURJKSA-N 459.657 0.532 0 10 JCAE CCc1nnc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)n1CCC(=O)N1CCOCC1 1499124417 GWOBDNIAXUSLKG-UHFFFAOYSA-N 474.537 0.956 0 10 JCAE CCC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1499600316 DUMRCUPBLLXECO-IRXDYDNUSA-N 475.637 0.672 0 10 JCAE CCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](CN2CCOCC2)C1 1500895253 FSRPIKNINLXOGZ-MSOLQXFVSA-N 456.613 0.570 0 10 JCAE CCN1CCN([C@@H]2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CCn3cc(C)cn3)C2)CC1 1502333218 DCUPUCZMXXSWIG-RTBURBONSA-N 479.655 0.310 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H](c2ccccc2)N(C)C)CC1 1504534095 HAKMVNAMMFHTFA-RTBURBONSA-N 455.563 0.827 0 10 JCAE CS(=O)(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCCS2(=O)=O)CC1 1505125609 DFFKQLDXQIOKQH-ZBFHGGJFSA-N 494.661 0.161 0 10 JCAE Cc1cc(C)n(Cc2nnc(N(C)CCS(C)(=O)=O)n2Cc2ccc3c(c2)C(=O)NCC3)n1 1511688842 DQCRFDGHOBQWCX-UHFFFAOYSA-N 471.587 0.955 0 10 JCAE CCNC(=O)N1CCN(c2nnc(-c3cnn(C)c3)n2CC(=O)NCCc2ccccc2)CC1 1516008676 CFNOZMPEUWENFQ-UHFFFAOYSA-N 465.562 0.889 0 10 JCAE CCO[C@@]1(c2nnc(N3CCO[C@H](C(=O)NC)C3)n2CC2(O)CCN(C(C)C)CC2)CCOC1 1516222886 IFMOIPNZYCNQQQ-MBSDFSHPSA-N 480.610 0.117 0 10 JCAE CCO[C@@]1(c2nnc(N3CCS(=O)CC3)n2Cc2ccc(OC)nc2OC)CCOC1 1516223177 CXTHFYRFIGESGF-FQEVSTJZSA-N 451.549 0.959 0 10 JCAE CCS(=O)(=O)CCn1c(-c2ccc(OC)cc2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1516804834 DSOFEQZPHSHMKA-UHFFFAOYSA-N 476.603 0.789 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(C(=O)NC(C)C)n2CCCN2C[C@H](C)O[C@H](C)C2)CC1 1516830245 DIAOODAHTNOASA-HDICACEKSA-N 499.682 0.824 0 10 JCAE CNC(=O)CCn1c(CCN2CCN(c3ccccc3)CC2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1517600960 FPBXGUHSUDHDLI-HXUWFJFHSA-N 489.646 0.402 0 10 JCAE CO[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cccc(CS(C)(=O)=O)c2)C1 1519488599 IDLDVINRNVWSFO-MSOLQXFVSA-N 468.601 0.998 0 10 JCAE CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@@]1(C)CCN(C(=O)OCc2ccccc2)C1 1541064847 BIHLYRQYFJHQNW-UWJYYQICSA-N 451.545 0.797 0 10 JCAE CC(C)Cc1nnc(N2CCN(c3cnn(C)c3)C(=O)C2)n1CC1(O)CCS(=O)(=O)CC1 1541471599 FNMYJQFBAWSTIO-UHFFFAOYSA-N 465.580 0.003 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)C(C)(C)C)CC2)n1CCS(=O)(=O)N(C)C 1541671520 FITXQJYSYDLKHT-UHFFFAOYSA-N 457.601 0.002 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(-c2ccccn2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1541710971 GPDKSRJCKPXLRR-UHFFFAOYSA-N 492.606 0.242 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H]([C@H]3CCCO3)C2)n1CC1(N(C)C)CCOCC1 1541947209 HVEFNLYMVQLCLK-KSZLIROESA-N 486.639 0.383 0 10 JCAE CNS(=O)(=O)c1ccc(Cl)c(C(=O)N(CCCN(C)C)[C@@H]2CCS(=O)(=O)C2)c1 1545269265 CMHBZWFGLSADJE-CYBMUJFWSA-N 451.998 0.829 0 10 JCAE CC[C@@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC2(CC1)COC(=O)N2)OC 1545991953 CGLKIKDRBGNAFE-GJZGRUSLSA-N 472.568 0.115 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2[C@@H]2C[C@H]2C)CC1 1547420525 IBOYPBBQUVZZLI-ZACQAIPSSA-N 469.612 0.776 0 10 JCAE CCn1nc(-c2nnc(N3CCNC(=O)CC3)n2CCCS(C)(=O)=O)c2ccccc2c1=O 1547737880 CCTUJJUPFLIMGR-UHFFFAOYSA-N 473.559 0.436 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(Cc3ccccc3F)n2C[C@H]2CCS(=O)(=O)C2)C1 1547783849 HEANKPPRQRLEMH-NVXWUHKLSA-N 485.607 0.961 0 10 JCAE CN(C)C(=O)Cn1c(-c2ccc3c(c2)OCO3)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1552727907 DZTFYMUYMSVHSX-AWEZNQCLSA-N 464.548 0.528 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc(CC2CCCC2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1554126269 ACRXDPQYWPHZLV-UHFFFAOYSA-N 497.600 0.569 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(COC)CCC2)CC1 1554436287 CDFMBJVTKQXPQG-KRWDZBQOSA-N 484.623 0.390 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(COc3ccc(Cl)cc3)n2C[C@@H]2CCS(=O)(=O)C2)CCO1 1554452999 CLLXJOFGZZZMBB-WMLDXEAASA-N 483.978 0.896 0 10 JCAE COC(=O)[C@H]1CCCN(c2nnc(-c3cnn(C)c3)n2C[C@H]2CCN(S(C)(=O)=O)C2)C1 1554516448 GXGFDNBPJCCSNG-GJZGRUSLSA-N 451.553 0.350 0 10 JCAE COCCN1C[C@@H](Cn2c(Cc3ccc(F)cc3)nnc2N2CCO[C@H](CNC(C)=O)C2)CC1=O 1555573608 CCVSIWBTXCCGRN-PZJWPPBQSA-N 488.564 0.844 0 10 JCAE COCCN1CCN(c2nnc(-c3ccccc3)n2CC2(O)CCS(=O)(=O)CC2)CC1=O 1555584168 BJQKXJNWEGMMML-UHFFFAOYSA-N 463.560 0.180 0 10 JCAE Cn1cc([C@@H]2CN(C(=O)NC3CCN(S(C)(=O)=O)CC3)C[C@H]2NC(=O)OC(C)(C)C)cn1 1563649117 BPYCEIHVNXUIAZ-DLBZAZTESA-N 470.596 0.846 0 10 JCAE CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)c1 1566391187 AVJUXOOYHWAUOD-MSOLQXFVSA-N 450.561 0.717 0 10 JCAE O=C([C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)s1)N1C[C@@H](O)[C@H](CO)C1 1570213526 GNWLQRPDFIPTON-SDDRHHMPSA-N 453.380 0.865 0 10 JCAE O=C(NCCN1CCC2(C1)OCCO2)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 1585224236 HDFZWHMMQICEKI-RDJZCZTQSA-N 459.952 0.029 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CCCOC2)C[C@@H](C)O1 1611671761 FEPLLUXRXLAPFN-XDNAFOTISA-N 458.629 0.860 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(C(=O)Nc2ccccn2)n1C[C@@H]1CCCCS1(=O)=O 1612877334 IDEVGOBNKYYOLG-GJZGRUSLSA-N 461.548 0.560 0 10 JCAE CCc1ccccc1OCc1nnc(N2CCN3C(=O)NC[C@H]3C2)n1CCS(=O)(=O)N(C)C 1613828017 FHOLJRMXWLWKMY-KRWDZBQOSA-N 477.591 0.525 0 10 JCAE CO[C@@H]1CN(C(C)=O)CCCN(Cc2ccc(OCC(=O)O)cc2)CCCCOC[C@@H](O)[C@@H]1O 1615108300 LRDCXCDXJXQHDP-AKFKNWHVSA-N 482.574 0.738 0 10 JCAE 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CCNC(=O)c1cccc(NC(=O)C(=O)N2CCN(c3ccccc3S(=O)(=O)NC)CC2)c1 590203041 QNNQOPGAUBEKLE-UHFFFAOYSA-N 473.555 0.632 0 10 JCAE CC[C@H](C(=O)N1CCN(S(=O)(=O)c2c(C)oc(C)c2C(=O)OC)CC1)N1CCCC1=O 1124997779 GBHXTUQZZIWRRZ-OAHLLOKOSA-N 455.533 0.917 0 10 JCAE CC(C)NC(=O)CN(C)CC(=O)N1CCCC[C@@H]1CNC(=O)CCNC(=O)OC(C)(C)C 1138644225 GEVJSGMBMJDOFL-QGZVFWFLSA-N 455.600 0.855 0 10 JCAE CC(=O)N1CCN(C(=O)CCNC(=O)CNS(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 1144511454 FMOGGBPVUGHDDD-UHFFFAOYSA-N 452.577 0.396 0 10 JCAE CS(=O)(=O)C[C@@H]1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1 1190620225 CPOVGDDOBUXVCJ-OAHLLOKOSA-N 450.604 0.916 0 10 JCAE O=C(CN1CCOC[C@@H]1[C@H]1CCCO1)NCc1ccccc1S(=O)(=O)N1CCOCC1 1194220167 BWDWCNAIDBMGRA-RTBURBONSA-N 453.561 0.204 0 10 JCAE CC(C)[C@@](C)(O)Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCS(=O)(=O)CC1 1287143956 DAEPWMLCUWNVOH-FQEVSTJZSA-N 485.632 0.837 0 10 JCAE CC(C)N1CCC(O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)[C@H](C)CC(N)=O)CC1 1287975933 HVMFWDDULMWDOT-HZPDHXFCSA-N 456.613 0.116 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1C[C@H]1CC[C@@H](F)C1 1288855621 GSGGWKCYMDBYPR-NXOAAHMSSA-N 472.587 0.854 0 10 JCAE O=C(c1sccc1S(=O)(=O)N1CCC(O)CC1)N1CCN(C(=O)[C@H]2CCCO2)CC1 1290133033 GUPQJTVCPFLOPE-OAHLLOKOSA-N 457.574 0.357 0 10 JCAE Cc1nn(C)c(C)c1CN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCOC(C)(C)C1 1290541271 CYUYEPDKFRJUTF-MRXNPFEDSA-N 482.655 0.986 0 10 JCAE CC[C@@H](C)NC(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(N(C)C(C)=O)CC1 1291792171 CPZRMXVTUDHDJZ-CABCVRRESA-N 471.628 0.640 0 10 JCAE CC[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCCS2(=O)=O)CCS1 1293597795 IENMWZAQOVVBCF-GJZGRUSLSA-N 463.651 0.548 0 10 JCAE CCN1CCN(C[C@@H](C)Cn2c(C(=O)N3CCCC3)nnc2N2CCC[C@@H](C(N)=O)C2)CC1 1296181704 BKJGAKDBDFPUIW-RTBURBONSA-N 460.627 0.489 0 10 JCAE CCNC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCCCS2(=O)=O)CC1 1296297995 CPSPXERTALTZGY-INIZCTEOSA-N 467.596 0.333 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(c2ccccn2)CCC1 1298745245 GRFREKAMHPOTAU-INIZCTEOSA-N 482.632 0.683 0 10 JCAE COc1ccccc1-c1nnc(N2CCC3(CC2)COC(=O)N3)n1CCS(=O)(=O)N(C)C 1300490204 CARXWLOQUTZTMX-UHFFFAOYSA-N 464.548 0.924 0 10 JCAE COC[C@@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(OC(C)C)CC1)OC 1301024762 GUWOWEIWVKRMNB-QZTJIDSGSA-N 475.612 0.666 0 10 JCAE COC[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2nccc(C(F)F)n2)CCO1 1301351738 CAGCXGCYDDAHFS-VXGBXAGGSA-N 461.495 0.516 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc(CN3CCCC3=O)n2CCNS(=O)(=O)c2ccccc2)C1 1301827162 CTEVANHGHREWRR-GOSISDBHSA-N 489.602 0.484 0 10 JCAE COCCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCCS(=O)(=O)C2)C[C@@H]1C 1301870547 FSFMCYBURPJUBK-ROUUACIJSA-N 468.624 0.496 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(Cc3ccccn3)n2CC2CCS(=O)(=O)CC2)CCO1 1301902069 GWNZAOVNXAEPJD-LJQANCHMSA-N 462.576 0.430 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(CN2CCCC2=O)n1CC1CCS(=O)(=O)CC1 1302001695 IAKAZSQHNFLZAG-HUUCEWRRSA-N 475.637 0.483 0 10 JCAE CC(C)(C)C(=O)NCCn1c(C(=O)N2CCCC2)nnc1N1CCC(N2CCNC2=O)CC1 1302013953 GGYZRIRKSYBFKF-UHFFFAOYSA-N 460.583 0.670 0 10 JCAE C[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)(C)C)CC1)N(C)C 1303721586 GAEWDDBINOJQMZ-SJORKVTESA-N 457.645 0.482 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC(=O)N(C)C[C@@H]2C)n1C[C@H](c1ccco1)N(C)C 1303818235 ACEXSYNNWWORSN-SOUVJXGZSA-N 453.569 0.451 0 10 JCAE Cc1nccnc1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CCOCC2)C[C@H]1C 1304716901 DDOYLKSJJFSLHF-SJLPKXTDSA-N 492.650 0.919 0 10 JCAE CC[C@@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCN1CCOCC1)N1CCCC1 1305834237 DUUTYKUJTRNCSM-PMACEKPBSA-N 499.682 0.254 0 10 JCAE CC[C@@H]1CN(c2nnc(-c3cnn(C)c3)n2C[C@H]2CCCN2S(C)(=O)=O)CCN1CCOC 1306419715 GXOMYBKQAKLSAU-RTBURBONSA-N 480.639 0.650 0 10 JCAE CCCC(=O)N[C@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CC(OCC)C2)C1 1306504077 BZBWERLGECGVJF-TWTVVONZSA-N 483.635 0.995 0 10 JCAE NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC[C@@H]3CCCCO3)CC2)cc1 1306818443 CMXULWBLKNJMEB-INIZCTEOSA-N 459.590 0.810 0 10 JCAE O=C(CN1CCN(S(=O)(=O)C2CC2)CC1)NCC(=O)Nc1ccccc1Br 1307935911 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CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C(=O)NC[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2333603432 DBMHNEOBCYVUSN-UHDSXZAQSA-N 473.567 0.716 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H]2CN(C(=O)[C@H]3[C@H](O)[C@H](O)CN3C(=O)OC(C)(C)C)C[C@@H]2[C@H]1CO 2333706425 MVRQZLOZZOOQOJ-ZDGDKENJSA-N 471.551 0.014 0 10 JCAE NC(=O)[C@@H]1C[C@H](NC(=O)C(F)(F)F)CN([C@]2(C(=O)O)CCCN(Cc3ccccc3)C2)C1 2345440715 NXHFKCQNKUVIPY-GQIGUUNPSA-N 456.465 0.960 0 10 JCAE O=C(COc1ccccc1Cl)NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1 9201989 OMHINYNOEKMKMF-UHFFFAOYSA-N 478.937 0.772 0 10 JCAE COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)c3ccc(OC)cc3)[C@H](O)[C@H](O)C2)C(N)=O)cc1 36367765 LMXQIBPSJMIUMD-KJJMTIBFSA-N 483.521 0.067 0 10 JCAE biogenic CC(=O)Oc1ccccc1C(=O)N1CNS(=O)(=O)c2cc(S(N)(=O)=O)c(Cl)cc21 58901864 TZLZPXWHFIPPJA-UHFFFAOYSA-N 459.889 0.809 0 10 JCAE COC(=O)Cn1/c(=N\C(=O)C2CCN(S(C)(=O)=O)CC2)sc2cc3c(cc21)OCCO3 101576649 IPTNLPBPNRCYRG-FMQUCBEESA-N 469.541 0.746 0 10 JCAE 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1.000 0 10 JCAE C[C@@H]1CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)S1(=O)=O 1160518714 HBVCAUVYLAOOCO-NCZKRNLISA-N 450.966 0.498 0 10 JCAE CCC[C@H](C(=O)OCC)S(=O)(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1 1185769747 FMBIPGFNKBSEKM-OAHLLOKOSA-N 458.562 0.931 0 10 JCAE COC(=O)C[C@]1(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)CCCOC1 1269944505 AOAOIONWLQRUOX-HXUWFJFHSA-N 456.517 0.558 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc(COc2ccc(F)cc2)n1C[C@@]1(O)CCS(=O)(=O)C1 1288739515 CNOGUSWMVJPCAN-KUHUBIRLSA-N 490.579 0.415 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCCN(CC(F)(F)F)CC2)n1CC1(O)CCOCC1 1288850823 AOPYEVQCYPRMJD-CQSZACIVSA-N 484.545 0.504 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCN(C(=O)NC(C)(C)C)CC3)n2C[C@@]2(O)CCN(C)C2)n1 1290639380 BSASJQJSOBCHJC-HSZRJFAPSA-N 473.626 0.836 0 10 JCAE CCN(CC)C(=O)c1ccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCNC(=O)C2)cc1 1295300170 CRKAUAAIKOMZGS-GOSISDBHSA-N 474.587 0.647 0 10 JCAE CCS(=O)(=O)C[C@@H](C)N(C)c1nnc(CN2CCCC2=O)n1CC1(S(C)(=O)=O)CC1 1297667279 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O=C(C[C@@H](n1cccn1)C(F)(F)F)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 1464316070 DIWMCJDQFDEIKA-CHWSQXEVSA-N 458.484 0.038 0 10 JCAE Cc1cc(NC(=O)CN[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)n(-c2ccccc2F)n1 1473264029 FXNRKZZFIXHVGN-WMZOPIPTSA-N 451.524 0.346 0 10 JCAE Cn1nncc1S(=O)(=O)N1CCC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1 1475106969 AFUIKXRPEHOIPO-CABCVRRESA-N 456.569 0.732 0 10 JCAE COc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C[C@H](C)O)[C@@H](C)CO)CC2)cc1OC 1477966495 ACMNDGHQXJFCHH-GJZGRUSLSA-N 459.565 0.630 0 10 JCAE Cn1cc(S(=O)(=O)N2CCC(NC(=O)N3CCC([C@H](O)C(F)(F)F)CC3)CC2)cn1 1477982189 DJSJQIYRZDZTAH-HNNXBMFYSA-N 453.487 0.918 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3nnc(C(=O)NC(C)C)n3[C@@H]3C[C@H]3C)CC2)cn1C 1492693504 GEZVYBZNKIPKTJ-UKRRQHHQSA-N 450.569 0.550 0 10 JCAE C[C@H]1CN(CCCn2c(-c3cnccn3)nnc2N2CCCN(S(C)(=O)=O)CC2)CCCO1 1494522386 DEFAJZUQECXSFZ-SFHVURJKSA-N 478.623 0.708 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCc3nn(C)c(=O)cc3C2)n1C[C@@]1(O)CCO[C@H]1C 1496915639 AWIRMDAKKDTNBB-FPTDNZKUSA-N 459.551 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2136135835 DPGITNXDIYEMAQ-FZKCQIBNSA-N 489.591 0.602 0 10 JCAE CCO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)[C@@H]1[C@@H](O)[C@H](O)CN1C(=O)OC(C)(C)C 2136173006 PTMAHWQEUDQROM-BIVLZKPYSA-N 473.567 0.858 0 10 JCAE CC(C)(C)OC(=O)NCc1nocc1C(=O)NC[C@@H]1[C@H](O)[C@H](O)CN1C(=O)OC(C)(C)C 2218609660 OKNCZLDDCHAPAC-KFWWJZLASA-N 456.496 0.770 0 10 JCAE CC(C)(C)OC(=O)N1CCO[C@](C)(C(=O)NC[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2218610611 UPQGHLHMZYVJLM-BQLSAVKESA-N 459.540 0.470 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](C(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C[C@@H](O)C1 2218615845 MSNCZCHTQINCPZ-CQJMVSDSSA-N 459.540 0.062 0 10 JCAE C[C@H](CNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 2222513746 UGEDQLHRSYREQP-YPENRWOSSA-N 458.556 0.879 0 10 JCAE O=C(N[C@@H](CS(=O)(=O)N1CCN(CC(F)(F)F)CC1)C(=O)O)OCc1ccccc1 2286040234 QAXKLJDIYHYUTR-AWEZNQCLSA-N 453.439 0.876 0 10 JCAE CN1CCN([C@@](C)(C(=O)O)C2CN(C(=O)OC(C)(C)C)C2)[C@H](CNC(=O)C(F)(F)F)C1 2323376280 HZXBFKYXOIUGMC-FZKQIMNGSA-N 452.474 0.991 0 10 JCAE CC[C@](CNC(=O)OC(C)(C)C)(C(=O)O)N1C[C@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C1 2323413859 SIQALBLCBDWTRT-AGKHESDQSA-N 454.446 0.599 0 10 JCAE C[C@H]1O[C@]2(C(=O)NC[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)C[C@@]1(NC(=O)OC(C)(C)C)C2 2334164962 NULMHSLIFQMHRZ-CVBWDKSTSA-N 471.551 0.659 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)N[C@H]1CN(C(=O)OC(C)(C)C)[C@@]2(CCCOC2)C1 2344105809 GPUDTSCDARMKHI-VFNWGFHPSA-N 473.567 0.909 0 10 JCAE CN([C@H]1CC[C@H](S(C)(=O)=O)C1)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2361587187 XGWRMLBGEYCDHN-HRCADAONSA-N 462.546 0.593 0 10 JCAE CC(C)NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1 5413985 YPBCWZBNQGGHMU-DLBZAZTESA-N 469.539 0.013 0 10 JCAE biogenic CC(C)CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)N1CCNC(=O)[C@H]1CC(=O)OCCC(C)C 10278070 PVCVTYOGGZPKCZ-QZTJIDSGSA-N 482.578 0.666 0 10 JCAE CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCN2CCOCC2)C(=O)CO3)CC1 20355151 XLYDJNOXWWVVCC-UHFFFAOYSA-N 480.587 0.281 0 10 JCAE O=C([C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 32684913 DWBKGUMJSSCNPB-ZFWWWQNUSA-N 460.478 0.785 0 10 JCAE CC(=O)c1ccc(NC(=O)N[C@@H]2C=C(C(=O)N3Cc4ccccc4C[C@@H]3C(N)=O)C[C@H](O)[C@@H]2O)cc1 36354752 OYGCPGTWMNZURX-BXXSPATCSA-N 492.532 0.870 0 10 JCAE biogenic Cn1cnnc1S(=O)(=O)C1CCN(C(=O)CCNS(=O)(=O)c2cccc(Cl)c2)CC1 96376635 BGGJVXTZKSJCIV-UHFFFAOYSA-N 475.980 0.602 0 10 JCAE CC(=O)NCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)s1 238865479 LRCOMLSDXKCGMR-UHFFFAOYSA-N 475.618 0.809 0 10 JCAE CCN(CC(=O)NCc1cccs1)C(=O)CN1CCN(c2ccccc2S(=O)(=O)NC)CC1 524367207 OZOHPDPYDFFZLU-UHFFFAOYSA-N 493.655 0.943 0 10 JCAE C[C@H](C(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1C(=O)c2ccccc2C1=O 585479102 JNEMYSFHZRZEBK-MRXNPFEDSA-N 450.499 0.647 0 10 JCAE Cc1ccc(Nc2ccc(N3CCN(S(=O)(=O)CCN4C(=O)CCCC4=O)CC3)nn2)nc1 585488891 KXCBVSDSQOZZSS-UHFFFAOYSA-N 473.559 0.915 0 10 JCAE Cc1nnc(NC(=O)Cn2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2=O)s1 586555233 YDDXBHOVQGWDMX-UHFFFAOYSA-N 476.540 0.267 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)c2nc3ncc(Br)cn3n2)CC1 589965892 FDTPJOFBKUZKSB-UHFFFAOYSA-N 480.348 0.757 0 10 JCAE CCOC(=O)C1CCN(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(C)c(C)c2)[C@@H](C)O)CC1 777304225 OFHJYFJWWQPYMW-OXQOHEQNSA-N 484.571 0.676 0 10 JCAE CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@](CCCNC(N)=O)(C(=O)O)N[C@H]2c1ccc(C(=O)OC)cc1 1088616148 IGVBSSNHMKJDQF-IPPNXFFKSA-N 474.514 0.791 0 10 JCAE C[C@H](C(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1)[C@@H]1OCCc2sccc21 1147775013 FMRSHJIJMJGHAY-KHYOSLBOSA-N 455.602 0.446 0 10 JCAE Cc1ccc([C@H](CNC(=O)NCCS(=O)(=O)NC[C@@H]2CCCCO2)N2CCOCC2)o1 1222484032 CHCBXSCDHJWZIZ-ROUUACIJSA-N 458.581 0.749 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3C[C@@H](C)N(C)C)C[C@@H]2C)CC1 1286870565 JHXQXOZHSPLJEL-NLWGTHIKSA-N 462.643 0.745 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(CC(C)(C)C)n3CC(=O)N3CCOCC3)C[C@@H]2C)CC1 1286888430 YSRNPVLSIRYHNZ-ICSRJNTNSA-N 475.638 0.714 0 10 JCAE CC(=O)N1CCN(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@](C)(C(C)(C)C)C2)CC1 1286890472 QTYPPAIGBBUYRP-CVDCTZTESA-N 496.678 0.986 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)c3ccccn3)CC2)n1C[C@H]1CCCS(=O)(=O)C1 1288146831 DQXKYMODUMVZFU-QGZVFWFLSA-N 489.602 0.599 0 10 JCAE CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1ccncc1)[C@@H]1CCS(=O)(=O)C1 1295215392 DLZWQDAKIYSBPN-MSOLQXFVSA-N 498.631 0.262 0 10 JCAE CCOc1ccccc1N1CCN(c2nnc(-c3cnn(C)c3)n2CCS(=O)(=O)NC)CC1 1296852310 FDIHBKGOYIUMBJ-UHFFFAOYSA-N 474.591 0.953 0 10 JCAE CCS(=O)(=O)NCCn1c([C@@H]2CCO[C@H]2C(C)(C)C)nnc1N(C)CCN1CCOCC1 1297790106 DFIJFJZJAGWLFH-QZTJIDSGSA-N 472.656 0.904 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@](C)(O)C1CC1 1298775198 BSQVVGSKUFKRNA-IBGZPJMESA-N 456.590 0.990 0 10 JCAE Cn1nncc1Cn1c([C@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1N1CCNC(=O)CC1 1298911172 HOTVOFALHNSYGH-HNNXBMFYSA-N 459.555 0.896 0 10 JCAE COCC(=O)N1CCN(c2nnc(Cc3ccncc3)n2CCS(=O)(=O)C(C)(C)C)CC1 1300893055 BOQWIMZDXWEFLF-UHFFFAOYSA-N 464.592 0.772 0 10 JCAE COCCC(C)(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(N2CCNC2=O)CC1 1301415001 DCNNPUXDKXPIFG-HNNXBMFYSA-N 471.628 0.945 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(-c3cnn(C)c3)n2CC2(O)CCN(C(C)C)CC2)CCO1 1301901692 GBEAUVCXFYJNAO-LJQANCHMSA-N 460.583 0.255 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(N(C)C)CCC1 1301994342 CEWASCVAEULKCB-BZUAXINKSA-N 461.654 0.922 0 10 JCAE CC(C)NC(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1303422615 DCTDQSIQGSTTMP-OAHLLOKOSA-N 457.601 0.097 0 10 JCAE C[C@H]1COCCN1CCn1c(-c2ccccn2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1305233579 CUVMBJKELFMGCE-KRWDZBQOSA-N 463.608 0.921 0 10 JCAE CN(CCO)S(=O)(=O)c1ccccc1CNC(=O)NC1CCN([C@H]2CCC[C@H]2O)CC1 1312280306 BKGLFKCEUGUCRD-RBUKOAKNSA-N 454.593 0.476 0 10 JCAE CCn1cccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC(N3CCCC3=O)CC2)c1=O 1313849649 HNGDWSSGYFTKAH-MRXNPFEDSA-N 491.618 0.709 0 10 JCAE CCO[C@]1(c2nnc(N(CC)C[C@H]3CCCO3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCOC1 1314098788 DSRYHOMLFVNIRE-LSTHTHJFSA-N 458.581 0.485 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc(-c2cc(Br)c[nH]2)n1CC1(O)CCOCC1 1314701422 GSRWNJXAPIXHPO-UHFFFAOYSA-N 483.367 0.872 0 10 JCAE COc1ccccc1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)N1CCOCC1 1315643183 GGTBIEGQGNJTNH-KRWDZBQOSA-N 463.560 0.532 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCN4C(=O)NC[C@@H]4C3)n2CCSC(F)(F)F)C1 1316353730 CBPLZKCIYLMAFN-NEPJUHHUSA-N 499.541 0.078 0 10 JCAE Cc1oc(C(=O)Nc2cnn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1S(=O)(=O)N(C)C 1353821963 CPRTZQSVISGUJZ-CHWSQXEVSA-N 453.521 0.923 0 10 JCAE CC[C@@H](C)[C@@H](NC(=O)C1CCN(C(=O)N2CCCC2)CC1)C(=O)NCCN1CCOCC1 1356423860 HCTTYWYSAGNUSY-UYAOXDASSA-N 451.612 0.894 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(C)C)n3CCOCCS(C)(=O)=O)C[C@@H]2C)CC1 1359400055 ZOHFUZHCOCHEBM-PKOBYXMFSA-N 470.640 0.452 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(Cc3cn4ccccc4n3)n2CCCC(=O)N(C)C)CCO1 1359450695 BWXPFBVZJHTBSB-IBGZPJMESA-N 468.562 0.726 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@@H]3CCO[C@H]3C(C)(C)C)n2C[C@@]2(O)CCN(C)C2)CCO1 1359453122 BUQXDYFWWVKLRB-FZONSQQESA-N 464.611 0.605 0 10 JCAE CC(C)[C@@H]1C[C@H]1n1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(CCS(C)(=O)=O)C1CC1 1360425244 ASQKWHBKESRVQT-BBWFWOEESA-N 475.637 0.841 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](C(N)=O)C2)n1CCCN1CCc2ccccc2C1 1360675811 HKYXOWJIBQSXSH-QFBILLFUSA-N 475.619 0.648 0 10 JCAE O=C(NCc1ccc(F)cc1)c1nccnc1C(=O)N[C@@H]1CCN(CCN2CCOCC2)C1 1443807786 BXKPFBSCZJMKKF-LJQANCHMSA-N 456.522 0.682 0 10 JCAE O=C(CCC(=O)N1CCN(c2ccccn2)CC1)NC[C@H](O)COc1ccc2c(c1)OCO2 1445808206 BAHLMXFEODLYMI-KRWDZBQOSA-N 456.499 0.795 0 10 JCAE O=C(CN1CCC(O[C@H]2CCOC2)CC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 1460219999 FGDPLQNLYDZREN-SFHVURJKSA-N 455.552 0.929 0 10 JCAE O=C(CCN1CCN(C(=O)[C@H]2CCCO2)CC1)NCCS(=O)(=O)c1ccc(Cl)cc1 1464469968 FAUVDZINIYLPNQ-GOSISDBHSA-N 457.980 0.943 0 10 JCAE C[C@@H]1CCCCN1CCCn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)N(C)C)CC1 1493661065 HICSSQWQSCORQT-HXUWFJFHSA-N 474.654 0.989 0 10 JCAE CCc1nnc(N2CCN(C(=O)Cc3ccccc3F)CC2)n1CCNS(=O)(=O)CC 1499125823 FQHIJEMKBMQFMU-UHFFFAOYSA-N 452.556 0.810 0 10 JCAE CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[C@@H](O)C2)C[C@H]1C 1502326974 GNXJENQHZKVETH-MKXGPGLRSA-N 470.640 0.693 0 10 JCAE CCOc1ccccc1OCc1nnc(N2CCO[C@H](C(=O)NC)C2)n1C[C@H](C)N1CCOCC1 1502913871 DWMULPGGWZGFKD-RXVVDRJESA-N 488.589 0.928 0 10 JCAE CN(Cc1ccc([S@](C)=O)cc1)c1nnc([C@H]2CCC(=O)N2)n1CC1(C(N)=O)CCOCC1 1503475631 ICBXJFKVHICGLV-JSRFKQPZSA-N 474.587 0.885 0 10 JCAE COC(=O)[C@H]1CCN(c2nnc(C(=O)Nc3ccc(C)c(C)c3)n2CCNS(C)(=O)=O)C1 1503853326 HNKOZYUDYKQXHJ-HNNXBMFYSA-N 464.548 0.696 0 10 JCAE COc1cc(C)ccc1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](C)(C(N)=O)C1 1504064002 CABVYSPHGUCNMT-XMSQKQJNSA-N 492.602 0.678 0 10 JCAE COCCN(C)CCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)N(CC(C)C)C[C@H]2C1 1504851246 HTSLDWUJRLFGDR-LJQANCHMSA-N 476.626 0.675 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN(C)C2CCCC2)CC1 1504918880 HCSFFEZXQJLVIT-SFHVURJKSA-N 454.641 0.823 0 10 JCAE CS(=O)(=O)N1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2nccn2C(F)F)CC1 1505137809 HCBGSSLIMLLXMQ-ZDUSSCGKSA-N 493.562 0.292 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccc(Cn3ccnc3)c2)CC1 1508234015 GQLKZKAZLONPAN-QGZVFWFLSA-N 486.602 0.850 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCO[C@](C)(c3ccccc3)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1509698070 FWKHJHBSUFXQDD-VXKWHMMOSA-N 477.587 0.718 0 10 JCAE CCC1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](S(C)(=O)=O)C2)CCOCC1 1513636743 CQGDACQGCIHLAP-CABCVRRESA-N 463.626 0.718 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(Cc3ccncc3)n2CC2(S(C)(=O)=O)CCC2)CC1 1515998541 FWVZENAVPITUJZ-UHFFFAOYSA-N 475.619 0.489 0 10 JCAE COc1ccccc1CN(CCO)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1COCCO1 1518491950 FCHSDSYLKDWPEN-QZTJIDSGSA-N 466.560 0.603 0 10 JCAE COc1ccccc1OCc1nnc(N2CCC(NS(C)(=O)=O)CC2)n1CCS(C)(=O)=O 1518513897 AEGBDWVUGYXUGC-UHFFFAOYSA-N 487.604 0.428 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccccc2C)CC1 1518660453 BJMVEBQVLMDZCB-INIZCTEOSA-N 450.565 0.540 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N[C@H]3CCO[C@H]3c3nc(C)no3)ccc2F)CC1 1534307171 QRUJJRYGEJAETN-FUHWJXTLSA-N 481.506 0.630 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(F)c1 1541891019 CUMJWILXFWSNLY-WMLDXEAASA-N 489.595 0.668 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C[C@H]3CCOC3)CC2)n1CCOc1ncccc1F 1541943880 GBGLCBKYZWVPAK-IAGOWNOFSA-N 497.597 0.660 0 10 JCAE CN1CCCN(S(=O)(=O)c2cccc(NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C)c2)CC1 1542826610 APANZBRSWXGGIF-KRWDZBQOSA-N 456.565 0.837 0 10 JCAE Cc1noc(CCCn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@@H](CN(C)S(C)(=O)=O)C2)n1 1543426674 CLROWVYIGWGQIV-JKSUJKDBSA-N 480.595 0.661 0 10 JCAE C[C@H]1CC[C@@H](C)CN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CC1 1543784008 BEBYSWIJLKCDOF-PMPSAXMXSA-N 475.637 0.813 0 10 JCAE CCCN(CCC)S(=O)(=O)N1CCN(c2nnc(C)n2CC2CCS(=O)(=O)CC2)CC1 1547140971 CGLAYUYHYQDHDI-UHFFFAOYSA-N 476.669 0.900 0 10 JCAE CCN(CC)C(=O)CN1CCCN(c2nnc([C@H]3CCOC3)n2CCNC(=O)c2cc[nH]n2)CC1 1547413054 BFLCSEODNQNUSC-SFHVURJKSA-N 487.609 0.316 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc(Cc2ccccn2)n1C[C@H]1CCCN1S(C)(=O)=O 1548310892 GRQHGQIEBCADGM-QGZVFWFLSA-N 470.621 0.559 0 10 JCAE CN(CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1)CC(F)(F)F 1554284495 DHGDGSWHVGDAJT-UONOGXRCSA-N 458.489 0.669 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(COc3cc(C)cc(C)c3)n2C[C@]2(O)CCN(C)C2)CCO1 1554451344 FJBDBSBRONEPGC-XXBNENTESA-N 458.563 0.492 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[C@@H]2CCCCO2)CC1 1554456440 AIBKSGYFMWTFJJ-RBUKOAKNSA-N 498.650 0.923 0 10 JCAE COCC(=O)N1CCN(c2nnc(-c3cccnc3)n2C[C@H](C(C)C)N2CCOCC2)CC1 1555201513 HSMFPOFONCEBHF-HXUWFJFHSA-N 457.579 0.992 0 10 JCAE O=C(c1ccccc1)N1CCC[C@@H](S(=O)(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1 1561084903 HSVATRYMIONYMX-RTBURBONSA-N 455.602 0.426 0 10 JCAE Cn1cc([C@@H]2C[S@](=O)CCN2S(=O)(=O)c2ccc(NS(C)(=O)=O)c(F)c2)cn1 1561468531 GLXMDIJRMPGEOG-QWXGXRTQSA-N 450.539 0.425 0 10 JCAE COC(=O)N1CCC[C@@H](NC(=O)NC2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)C1 1563897241 HMOXETFAGGWZAY-CYBMUJFWSA-N 454.505 0.361 0 10 JCAE COCC(=O)NCCC(=O)N1CCC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1 1566438081 HJEGJUBGTKQMDQ-SJORKVTESA-N 454.568 0.893 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)CC2COC(C)(C)OC2)C1 1596042415 ICDOKUXAQPDGCF-RDJZCZTQSA-N 486.639 0.982 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@]3(OC(C)C)CCOC3)n2C[C@H]2CCS(=O)(=O)C2)CC1 1596091035 BSLNDKAFGKHJNX-NQIIRXRSSA-N 469.608 0.812 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4cccc(C)n4)n3CCS(C)(=O)=O)C[C@H]2C)CC1 1596267345 GZEJDVOXCPYOJF-UZLBHIALSA-N 475.619 0.682 0 10 JCAE CC(C)CO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NC(C)C)C1 1607695267 BNOXRMZKPQIGQQ-SJORKVTESA-N 472.612 0.387 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1cccc(N(C)C)c1 1611660688 AYVVLQBHKJIHQX-LSDHHAIUSA-N 472.637 0.872 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCNC(=O)CC3)n2Cc2cccc(OCC(N)=O)c2)n1 1612502381 GMQLIIVZPPJHKC-UHFFFAOYSA-N 452.519 0.378 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc([C@@H]2CCC(=O)N2)n1CCCS(=O)(=O)Cc1ccccc1 1612652962 FUVDXUSETQHZSI-WMZOPIPTSA-N 474.587 0.901 0 10 JCAE CC[C@H](C)N(C)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1613412986 GCKSOJGQDRCIJY-PMACEKPBSA-N 495.694 0.655 0 10 JCAE CCC[C@@](C)(O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCCN(Cc2cnn(C)c2)CC1 1614322964 BQWUZWSQLHTZHA-LAUBAEHRSA-N 482.655 0.885 0 10 JCAE CCC[C@](C)(O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCCN(Cc2cnn(C)c2)CC1 1614322968 BQWUZWSQLHTZHA-UWJYYQICSA-N 482.655 0.885 0 10 JCAE COc1cc2ccc1OCC(=O)N[C@H](C)C(=O)N(C)CCCCN(CC(=O)O)CCCNC2=O 1615702925 KUCZAGOHDMPRPI-MRXNPFEDSA-N 478.546 0.337 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(-c3ccc(C)o3)n2C[C@@H]2CC(=O)N(CCOC)C2)C1 1615972559 GAGKJSMVLBYNKZ-IAGOWNOFSA-N 480.591 0.859 0 10 JCAE CN(C)C(=O)CC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2CC2)CC1 1617578969 IFNWGHBFZYYOGI-KRWDZBQOSA-N 454.597 0.716 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(C[C@H](O)c2ccccc2)CC1 1618844368 BNVZJGODCALGIA-OALUTQOASA-N 464.592 0.187 0 10 JCAE CO[C@H](Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1)C(C)(C)C 1618969957 ACPOCZAIFUHKSO-LZLYRXPVSA-N 499.682 0.739 0 10 JCAE COC[C@@H]1CN(c2nnc(-c3cc(Br)c[nH]3)n2C[C@@]2(O)CCN(C)C2)CCO1 1619732020 GZQGDFKNGYYZQC-KBXCAEBGSA-N 455.357 0.954 0 10 JCAE COCCN(C)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](N2CCCC2=O)C1 1619874682 BPXAMGLUVQSNGM-RTBURBONSA-N 482.651 0.740 0 10 JCAE O=C1NC[C@H](Cn2cc(C(=O)NC[C@@H](CO)Cc3cc(Br)ccc3F)nn2)O1 1624346284 BPRWGUKXGIKWOK-GXFFZTMASA-N 456.272 0.869 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCCN=S3(=O)CCCC3)cc2)CC1 1628010900 QEHGAPCZXXRJFN-UHFFFAOYSA-N 456.590 0.531 0 10 JCAE C[C@H](NC(=O)[C@@H](C)NC(=O)c1cccc(Cl)c1Cl)C(=O)N1CCS(=O)(=O)CC1 1628029575 GJGNWXPGFYYJAM-MNOVXSKESA-N 450.344 0.873 0 10 JCAE O=C([C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)N1CC[C@H](CN2CCOCC2)C1 1628941163 FTQLTPKBTYBOEG-AYBZRNKSSA-N 457.980 0.645 0 10 JCAE CCO[C@@H]1C[C@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cc(OC)c2OC)[C@H]1OC 1639181421 CUBCYPDXBBOTLX-KVSKMBFKSA-N 458.533 0.647 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCC(C)(C)[C@@]3(O)CCOC3)cc2)CC1 1643509436 GBJRYKLEGFPFEN-OAQYLSRUSA-N 453.561 0.447 0 10 JCAE NC(=O)CC1CCN(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1 1652286967 CGMFAGCFAZXHMX-UHFFFAOYSA-N 458.968 0.887 0 10 JCAE COC[C@@](C)(NCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21)C(=O)OC 1654015052 DUYWRKIYKNQYCV-OAQYLSRUSA-N 453.561 0.918 0 10 JCAE CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)C3CC3)CC2)sc(C(N)=O)c1C 1655097228 HSECRHVMZHCNDS-UHFFFAOYSA-N 458.562 0.380 0 10 JCAE CCOC(=O)CN(CC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1)C1CC1 1657146154 GLVHXFLUTLNXLH-UHFFFAOYSA-N 455.533 0.682 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(Cl)c(S(=O)(=O)N2CCO[C@H](C(=O)NC)C2)c1 1668525458 FTONLKGJIULKMM-AWEZNQCLSA-N 453.970 0.506 0 10 JCAE O=C(CCNC(=O)N1CCn2c(nnc2C(F)(F)F)C1)N1CCN(c2ncccn2)CC1 1678133122 HBZCFDKBTDVCOP-UHFFFAOYSA-N 453.429 0.351 0 10 JCAE COCCN(C)S(=O)(=O)[C@@H]1CCCN(C(=O)NCc2ccccc2Cn2cncn2)C1 1680562181 IFYDQJBLXNQWFZ-LJQANCHMSA-N 450.565 0.908 0 10 JCAE COc1ccc(S(=O)(=O)N2CC(NC(=O)N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)C2)cc1 1680950542 FVPAOIMOZLKGPK-IAGOWNOFSA-N 460.578 0.228 0 10 JCAE CCc1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)N[C@@H]3CCN(S(C)(=O)=O)C3)CC2)cc1 1683743930 HOMPUPXGZFEADR-FUHWJXTLSA-N 452.577 0.904 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C4CCC4)n3CCCS(C)(=O)=O)C[C@@H]2C)CC1 1690863353 DKUQXAOFYYGMAJ-LPHOPBHVSA-N 452.625 0.969 0 10 JCAE C[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCCN(CC(F)(F)F)CC1)N1CCOCC1 1692721337 CFWZVVXXTCTHDU-IAGOWNOFSA-N 494.584 0.975 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](CN3CCCCC3)C2)n1C[C@H]1CCS(=O)(=O)C1 1692780327 AOLRPJRDWNDXJP-OKZBNKHCSA-N 488.680 0.635 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCc3nn(C)c(=O)cc3C2)n1CCN1CCC[C@@H]1C 1692780435 CSZXIADCHUNOHA-GJZGRUSLSA-N 464.596 0.029 0 10 JCAE Cc1ccc(C(=O)N2CCN(c3nnc(CN4CCCC4=O)n3CCNS(C)(=O)=O)CC2)s1 1693010441 FHOVGVMNOPRSDX-UHFFFAOYSA-N 495.631 0.282 0 10 JCAE Cc1ccc(S(=O)(=O)NCCN(C)c2nnc(C(=O)N3CCCC3)n2C[C@@H]2COCCO2)cc1 1693156010 GCWBFIJQPJZYFQ-GOSISDBHSA-N 492.602 0.653 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(-c3cccc(Cl)c3)n2CCS(=O)(=O)N(C)C)CC1 1696592640 CXKXLZWHLOOGME-UHFFFAOYSA-N 484.026 0.700 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(Cc3ccc(Cl)cc3)n2CCNS(C)(=O)=O)CC1 1696593860 CPHWFWODGLRMNX-UHFFFAOYSA-N 484.026 0.282 0 10 JCAE Cn1cc(-c2nnc(N3CCCC[C@@H](S(C)(=O)=O)C3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)cn1 1696861449 FKKSPDRJULOMDQ-NVXWUHKLSA-N 485.636 0.364 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(CN3CCCC3=O)n2C[C@@H](c2ccsc2)N(C)C)CCO1 1696969491 DFJPXVKYCBNILF-IRXDYDNUSA-N 461.592 0.716 0 10 JCAE CNC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCOc1ccccc1C 1697004745 HFYYLOZSDQEKSE-GOSISDBHSA-N 480.591 0.571 0 10 JCAE CO[C@@H]1CCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N[C@H]2CCCC[C@@H]21 1697647456 FUOPJELTUXHUET-BQJWPVKWSA-N 454.597 0.951 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(c2nnc([C@H]3CCOC3)n2CC(=O)NC(C)C)C1 1698034450 HTXSWLJPIGTLTA-IRXDYDNUSA-N 472.612 0.183 0 10 JCAE C[C@@H](CC(N)=O)N(C)c1nnc([C@@H]2CCC(=O)N2)n1Cc1ccc(CN2CCC(O)CC2)cc1 1706756285 IETPCKSXXKYGTB-JXFKEZNVSA-N 469.590 0.934 0 10 JCAE C[C@H](Cn1c(-c2ccc[nH]2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1)N1CCOCC1 1706786588 ASLKOHCJERRDJL-MRXNPFEDSA-N 451.597 0.854 0 10 JCAE Cc1ccccc1O[C@H](C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCNS(C)(=O)=O 1707678035 GYYRQNUOGPDCLK-SJORKVTESA-N 485.632 0.942 0 10 JCAE C[C@@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)CC[C@@H]1C)N1CCOCC1 1708006793 CPMMWFXTJWFCNN-YDZRNGNQSA-N 470.640 0.957 0 10 JCAE CCC[C@H](C)NC(=O)[C@H]1CCCN(c2nnc(COCC)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1709503188 FTPPIYRLLIYBCI-XGHQBKJUSA-N 471.624 0.885 0 10 JCAE CCCCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1709614883 DCMZFIPFHLRNNO-SJORKVTESA-N 492.668 0.519 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC[C@H](O)C1 1710168395 FZWBCSIWUGUZSQ-ULQDDVLXSA-N 493.652 0.033 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1cscn1 1710312651 HVWHJNIPOWPPJC-OAHLLOKOSA-N 485.636 0.866 0 10 JCAE CCS(=O)(=O)NCCn1c(CN2CCCC2=O)nnc1N1CCC[C@H](N2CCCC2)C1 1710902980 DVQIHGLJMTYQRV-KRWDZBQOSA-N 453.613 0.404 0 10 JCAE CN(C)C(=O)COc1cccc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@H](CC(N)=O)C2)c1 1710990523 HGFDCFPSIMJRCD-IEBWSBKVSA-N 483.573 0.836 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2nccn2C(F)F)CC1 1712107734 AHZINFWOOGRMEP-LBPRGKRZSA-N 490.537 0.260 0 10 JCAE CS(=O)(=O)CCN(c1nnc(-c2ccc[nH]2)n1C[C@@H]1CCN(S(C)(=O)=O)C1)C1CC1 1712698323 HVLVYZNFEJMTAB-CQSZACIVSA-N 456.594 0.568 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCC(C)(C)C)CCO1 1722845064 GVMGTOSGHBKAHC-ROUUACIJSA-N 486.639 0.779 0 10 JCAE CC[C@@H](c1ccccc1)c1nnc(N2CC[C@@H](S(C)(=O)=O)C2)n1CCS(=O)(=O)NC 1727127276 DDHIJBQBEMVBTK-SJORKVTESA-N 455.606 0.993 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@H]2CCC(=O)N2)n1CCc1nnc2n1CCCCC2 1729196955 BDQFQLGGTQPALE-OAHLLOKOSA-N 464.596 0.661 0 10 JCAE COc1ncccc1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1730345819 BLKDXGKZRDQFQR-LSDHHAIUSA-N 455.562 0.255 0 10 JCAE COCC(=O)N1CCN(c2nnc(COc3ccccc3OC)n2C[C@]2(O)CCN(C)C2)CC1 1730420264 APZBRKHYXGJRKR-QHCPKHFHSA-N 474.562 0.227 0 10 JCAE COC[C@@H]1CCCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)N(C)C)C1 1730545455 HFEKHJLTRNYCKG-HZPDHXFCSA-N 463.626 0.325 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@H](C(N)=O)C3)n2CCc2c(F)cccc2F)C1 1731012486 HRNPYNYOBIFZRP-SUMWQHHRSA-N 484.529 0.444 0 10 JCAE NC(=O)[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccnc(OCC(F)(F)F)c2)C1 1731194599 AXTJYHBZPCBXAE-KGLIPLIRSA-N 488.492 0.876 0 10 JCAE CCC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCOCC2)CCO1 1745345873 HNEQXCWQINJPRQ-MOPGFXCFSA-N 486.639 0.339 0 10 JCAE CN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCC(=O)N2CCCCCC2)CC1=O 1748058496 HMKYCZKXUXACLP-UHFFFAOYSA-N 454.535 0.997 0 10 JCAE CNS(=O)(=O)CCn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCC(F)(F)CC1 1748294302 DZRWRJUAFDEEGP-UHFFFAOYSA-N 467.502 0.977 0 10 JCAE CO[C@@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(CN2CCOCC2)CC1)C1CC1 1748415737 CLSHMBTVNLWBLW-APWZRJJASA-N 470.640 0.862 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CC3([S@](C)=O)CC3)C[C@@H]2C)CC1 1749838823 GEVYFCUGNJJAOE-ZGABARFQSA-N 493.678 0.706 0 10 JCAE CC(C)[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1)N1CCOCC1 1750592769 GCGPNYKLDQSPGD-KSZLIROESA-N 489.664 0.160 0 10 JCAE CC(C)CN1CCO[C@H](Cn2c(C(=O)NC(C)C)nnc2N(C)[C@@H](C)CS(C)(=O)=O)C1 1750844556 BLDDRQXHEUJJTA-IRXDYDNUSA-N 458.629 0.642 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(CNC(=O)c2cccs2)nnc1N1CCN(C)C(=O)[C@H]1C 1751005456 BEASTPNENBLIRH-CQSZACIVSA-N 483.620 0.264 0 10 JCAE Cc1ccccc1[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)N(C)C)CCO1 1751675039 HGSVGJCEPUDZHN-WBVHZDCISA-N 450.565 0.863 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CC(=O)NCC(F)F 1751980574 AUPIIWJVCJFFGK-GFCCVEGCSA-N 474.472 0.240 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(-c2ccccn2)n1CCNS(=O)(=O)Cc1ccon1 1752274540 HIYWNOYIDMCDBG-AWEZNQCLSA-N 460.520 0.115 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@](C)(O)c2ccsc2)CC1 1760613881 HXZGDMWFBLVEAZ-XLIONFOSSA-N 498.631 0.249 0 10 JCAE CC(=O)NCC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)NC(C)C)CC1 1760661275 DSJFFGOLAOPIJL-CQSZACIVSA-N 457.601 0.156 0 10 JCAE CC(C)[C@@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCN1CCOCC1)N1CCOCC1 1760878038 GWIZPVCTLGNXBV-VQTJNVASSA-N 484.667 0.305 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN([C@@H](C)C(=O)NC3CC3)CC2)n1CC1([S@](C)=O)CC1 1761233197 HPJYQXVSHJTCAG-ZZQXMTQJSA-N 465.624 0.117 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](CN3CCOCC3)C2)n1CCCN1CCCCC1=O 1761481835 DCNCCXUWNOOTQW-RTBURBONSA-N 497.666 0.449 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cccs3)CC2)n1CCNC(=O)C1CC1 1761497347 DOUJDEQHFIYWFV-CQSZACIVSA-N 467.621 0.803 0 10 JCAE CC[C@H](C)c1nnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1CCNS(C)(=O)=O 1761902340 CTGOBYNFTASXNV-HNNXBMFYSA-N 488.611 0.991 0 10 JCAE Cc1ccccc1[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)N2CCOCC2)CCO1 1762079382 GXVSBLMDCBAYIG-IEBWSBKVSA-N 492.602 0.633 0 10 JCAE Cc1nn(C)c(C)c1CN1CCN(c2nnc(-c3cnn(C)c3)n2CC(=O)NC(C)C)CC1 1762391233 BHFFSHHNTJILAY-UHFFFAOYSA-N 454.583 0.876 0 10 JCAE CC[C@]1(C)CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cnn(C)c2C)CCO1 1762481110 FQFGRAKFBVSOMF-FXAWDEMLSA-N 467.596 0.707 0 10 JCAE CCc1nnc(N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)n1CCN1CCOC[C@@H]1C 1763052384 GVWAGNMKKNPQST-ROUUACIJSA-N 456.613 0.192 0 10 JCAE CC[C@H](C)[C@@](C)(O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(C(C)=O)CC1 1763413003 FBWRYSQQJGKMFK-CDXJDZJCSA-N 486.639 0.467 0 10 JCAE CCCN(C)C[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cc(C)nn2C)C1 1764271568 DYAQGAIKGNCRSJ-ICSRJNTNSA-N 494.666 0.869 0 10 JCAE CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN(C)CC(F)(F)F)[C@@H]1CCS(=O)(=O)C1 1764740867 CQJKKFCWBJTJIJ-CHWSQXEVSA-N 490.574 0.396 0 10 JCAE CCN1CCN(c2nnc(COc3ccc(OC)cc3)n2C[C@]2(O)CCS(=O)(=O)C2)C[C@H]1C 1765537675 DRGDAIMUVJSTCX-VGOFRKELSA-N 479.603 0.946 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CSCCS2)CC1 1765642001 BWPRLURKVHNJCN-INIZCTEOSA-N 467.665 0.507 0 10 JCAE CCOC(=O)N[C@H]1CCCN(c2nnc(-c3ccccn3)n2CCNS(=O)(=O)CC)C1 1765734050 CMCWUGIIGOFUFW-HNNXBMFYSA-N 451.553 0.994 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(N(C)S(C)(=O)=O)CC3)n2CC(=O)NCC2CC2)CCOC1 1765879212 GEHCSPGVQFRSDF-OAQYLSRUSA-N 484.623 0.317 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CC(=O)NC(C)C)CC3)n2Cc2cnn(CC)c2)CCOC1 1765915076 DJFAZDOGWBSHBD-QHCPKHFHSA-N 474.610 0.842 0 10 JCAE CCOc1ccccc1OCc1nnc(N2CCN(C)C(=O)[C@@H]2C)n1CCN1CCCS1(=O)=O 1766083783 AZXUREADVGLOCC-KRWDZBQOSA-N 492.602 0.958 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2C[C@H]3CC[C@H]2C3)CC1 1767211866 HAZUULCQDUGGEG-XLAORIBOSA-N 467.640 0.583 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(CN3CCCC3=O)n2Cc2ccc(OC)cc2)C1 1767264195 GEDWPNVMRASDRI-SFHVURJKSA-N 462.576 0.975 0 10 JCAE CCOC(=O)N(C)C1CCN(c2nnc(-c3cnccn3)n2CCS(=O)(=O)NC)CC1 1767269628 GPBMDNMGDITTEN-UHFFFAOYSA-N 452.541 0.341 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccccn1 1767552452 CNOBBCXIHGKRJQ-MRXNPFEDSA-N 465.580 0.415 0 10 JCAE COC1(C)CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(N3CCOCC3)CCSC2)C1 1768187550 FDRBWHWBXXMOMT-BEFAXECRSA-N 474.653 0.321 0 10 JCAE COC1(C)CN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CC(=O)NCC2CC2)C1 1768192074 DKAVBLNSRAYFKG-UHFFFAOYSA-N 462.576 0.947 0 10 JCAE CO[C@@]1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC(NC(=O)C(C)C)CC2)CCOC1 1768232578 ARASUNCPINJIQG-MGPUTAFESA-N 472.612 0.435 0 10 JCAE COc1ccccc1OCc1nnc(N(C)[C@H](C)[C@@H](C)S(C)(=O)=O)n1CC(=O)N1CCOCC1 1770494962 BWGDMGXLXWPYQW-IAGOWNOFSA-N 495.602 0.982 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc([C@@H](C)O)cc2)CC1=O 1771144480 CZPAKUUTBWGERC-APWZRJJASA-N 477.587 0.577 0 10 JCAE CCN(C(=O)c1nc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)n2ccccc12)[C@@H]1CCS(=O)(=O)C1 1858223181 PRGYQQJZUVGIJP-LSDHHAIUSA-N 482.584 0.243 0 10 JCAE CN(C(=O)c1nc(C(=O)N2CCN(c3ncccn3)CC2)n2ccccc12)[C@@H]1CCS(=O)(=O)C1 1858223419 AVBBCWDOBYQXHF-MRXNPFEDSA-N 483.554 0.346 0 10 JCAE O=C([C@H]1CCN(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)C1)N1CCN(c2ccccn2)CC1 1858394748 AVOXRJSNUFXWRQ-SFHVURJKSA-N 497.577 0.678 0 10 JCAE CC(=O)NCCCNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1 1858973250 YZIQTRRXQJEHIZ-UHFFFAOYSA-N 490.538 0.902 0 10 JCAE CC(=O)N1CCN(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)[C@H]3CCCO3)cc2)CC1 1858981861 LIDGGPANRNTMHS-GOSISDBHSA-N 452.533 0.087 0 10 JCAE COC(=O)[C@H]1CCCN1C(=O)CCc1nnc(=NC(=O)c2ccc(OC(C)=O)cc2)[nH]c1O 1860838332 OUOXCBNGEVNIGU-MRXNPFEDSA-N 457.443 0.273 0 10 JCAE CCN1CCN[C@H](C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCNS(C)(=O)=O)C1 1860919313 ZOLCOSQVDOTLSO-PMACEKPBSA-N 463.604 0.387 0 10 JCAE CCCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 1861594429 VCSDIEMAZXIOMO-QYZOEREBSA-N 461.559 0.973 0 10 JCAE CC[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2C(=O)OC)C1)C(=O)N(CCOC)CCOC 1862182374 XYXNBTOGPOWUNQ-WMZOPIPTSA-N 463.531 0.842 0 10 JCAE COc1cc([C@H]2C(C(=O)NC3CCCC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1O 1865719022 RIYDGADCEHQGKO-HNNXBMFYSA-N 472.498 0.560 0 10 JCAE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(F)c1)C(C(=O)NCCCCN1CCCC1)=C(N)O2 1865721098 JIBDGZHRYRIPKP-KRWDZBQOSA-N 471.533 0.910 0 10 JCAE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(O)c1)C(C(=O)NC[C@@H]1COc3ccccc3O1)=C(N)O2 1865727463 IQKCBJDVSIBPBC-CRAIPNDOSA-N 492.488 0.440 0 10 JCAE O=C(O)CN(C(=O)Cc1ccc2cc(Br)ccc2n1)[C@H]1CS(=O)(=O)C[C@H]1O 1866374024 ULHHOUHKOLQSHJ-LSDHHAIUSA-N 457.302 0.611 0 10 JCAE CCOc1ccc(NC(=O)[C@@H](CO)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 1866592168 UFDLHLABYRRWHH-OAQYLSRUSA-N 490.582 0.751 0 10 JCAE C=Cc1ccccc1OCC(=O)N[C@H](CO)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1867266787 PFQQVJVBMBPIKT-GOSISDBHSA-N 461.496 0.649 0 10 JCAE COc1cc(C(=O)N[C@H](CO)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N(C)C)cc(OC)c1OC 1867343927 MIEYYTQENRCSFD-SJORKVTESA-N 489.525 0.951 0 10 JCAE C[C@@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)NCCS(=O)(=O)Nc1ccccc1 1867601255 OJAHOJAYUXAPNU-CQSZACIVSA-N 468.557 0.735 0 10 JCAE CCC[C@H](NC(=O)c1ccccc1I)C(=O)NCCC(=O)NCC(=O)OC 1867859865 NNKDMKWGEIVRQK-AWEZNQCLSA-N 489.310 0.985 0 10 JCAE CC(=O)Oc1ccc(C[C@@H](NC(=O)CC[C@@H]2CCS(=O)(=O)C2)C(=O)N2CCC(O)CC2)cc1 1868814154 KBHWUIDDVBURDA-WIYYLYMNSA-N 480.583 0.837 0 10 JCAE CCOC(=O)N1CCN(C(=O)C(C)(C)NC(=O)C2CCN(C(=O)C(F)(F)F)CC2)CC1 1869067262 MZOHMTDPROCEKM-UHFFFAOYSA-N 450.458 0.983 0 10 JCAE NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CSCN2C2=NS(=O)(=O)c3ccccc32)cc1 1869933914 RLJVJYFJZGRLDL-OAHLLOKOSA-N 466.566 0.474 0 10 JCAE Cc1ccsc1C(=O)Nc1nc(N2CCN(CCO)CC2)nn1[C@H]1CCS(=O)(=O)C1 1870015711 NFGFZJOWUBMYHL-AWEZNQCLSA-N 454.578 0.374 0 10 JCAE Cn1nc(N2CCC(O)CC2)nc1NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O 1870062052 MVCNREDMFWFSFQ-UHFFFAOYSA-N 463.292 0.773 0 10 JCAE CC1CCN(Cc2cc(=O)c(OCC(=O)NCCCO)cn2CCN2CCOCC2)CC1 1870355276 PZVCXSSHNNXDHF-UHFFFAOYSA-N 450.580 0.290 0 10 JCAE CCN1CCN(Cc2cc(=O)c(OCC(=O)Nc3ccccn3)cn2CCOCCO)CC1 1870501766 YFDLMIRDOFUPHQ-UHFFFAOYSA-N 459.547 0.407 0 10 JCAE CNC(=O)COc1cn(C[C@H](O)c2ccc(Cl)cc2)c(CN2CCN(CCO)CC2)cc1=O 1870568162 HYSRFNKHXRVOBE-NRFANRHFSA-N 478.977 0.470 0 10 JCAE CC1CCN(Cc2cc(=O)c(OCC(=O)N3CCOCC3)cn2CCN2CCOCC2)CC1 1870582026 OKLXOPGHMXWUKQ-UHFFFAOYSA-N 462.591 0.650 0 10 JCAE CC(=O)c1cccc(NC(=O)COc2cn(CCO)c(CN3CCN(CCO)CC3)cc2=O)c1 1870647340 ARFMWTDNRONEFS-UHFFFAOYSA-N 472.542 0.171 0 10 JCAE CCN(CCc1ccncc1)Cc1cc(=O)c(OCC(N)=O)cn1Cc1ccc(S(N)(=O)=O)cc1 1870668014 QNGPCNBKEASXGZ-UHFFFAOYSA-N 499.593 0.868 0 10 JCAE CCOCCOC(=O)COc1cn(C[C@@H]2CCCO2)c(CN2CCC(C(N)=O)CC2)cc1=O 1870668994 SZPNCOSDZLRINQ-IBGZPJMESA-N 465.547 0.683 0 10 JCAE CCN(CC)CCNC(=O)c1ccc(NCc2cc(=O)c(OCC(=O)NC)cn2CCO)cc1 1871019457 SDFMZSLJJNYPQY-UHFFFAOYSA-N 473.574 0.649 0 10 JCAE C[C@H]1C[C@H](C)CN(c2nc(=NCCN3CCOCC3)nc(Nc3ccc(S(N)(=O)=O)cc3)[nH]2)C1 1871507189 JGRNEDPZEBZPDL-IRXDYDNUSA-N 490.634 0.911 0 10 JCAE CCOc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N[C@H]4CCS(=O)(=O)C4)CC3)CC2=O)cc1 1872908022 ANKCOFSZGKKCAZ-ROUUACIJSA-N 477.583 0.980 0 10 JCAE O=C1CCCN1CCCN1C[C@@H](C(=O)N2CCN(Cc3nc(O)c4ccccc4n3)CC2)CC1=O 1873010105 HFRUEYWLOAMZLP-SFHVURJKSA-N 480.569 0.841 0 10 JCAE CC(=O)NCCNC1=C(c2ccccc2Br)C(=O)N(CCCN2CCOCC2)C1=O 1873067658 CPRCQHXUNXPQCD-UHFFFAOYSA-N 479.375 0.977 0 10 JCAE CN1CCN(c2ccc(NC(=O)c3cc4c(N(CCO)CCO)ncnc4n3C)cc2)CC1 1873645356 PUOVFJYCLXQAGJ-UHFFFAOYSA-N 453.547 0.763 0 10 JCAE O=C([C@H]1CC(=O)N(C2CCOCC2)C1)N1CCC(Cn2nc(-n3cccn3)ccc2=O)CC1 1889490069 XPSXYORLRDSEGG-SFHVURJKSA-N 454.531 0.695 0 10 JCAE COc1cccc(-n2nnc3c(N4CCN(C(=O)Cn5cnc(C)c(C)c5=O)CC4)ncnc32)c1 1890505288 YGLHXBSSHVHMDR-UHFFFAOYSA-N 475.513 0.741 0 10 JCAE CC(C)(C)OC(=O)N1CCC(CO)(NC(=O)[C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@H]2O)CC1 1890524776 ILDWJTMOWKCTGK-IVZQSRNASA-N 473.567 0.597 0 10 JCAE COCCCn1c(C(=O)N2CCC[C@@H](Oc3nccnc3OC)C2)cc2c(=O)n(C)c(=O)n(C)c21 1890878318 BOTKZFLYTLPENI-OAHLLOKOSA-N 486.529 0.557 0 10 JCAE O=C(O[C@H]1CCS(=O)(=O)C1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 1890878478 LHLSFGIETNFCSR-HNNXBMFYSA-N 461.479 0.795 0 10 JCAE COCCCn1c(C(=O)NCC2CCN(S(=O)(=O)C3CC3)CC2)cc2c(=O)n(C)c(=O)n(C)c21 1891806533 QBENLIKIZVVVMU-UHFFFAOYSA-N 495.602 0.009 0 10 JCAE CCOC(=O)N1CCN(C(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 1891873306 UKVJBTYONFAXTK-UHFFFAOYSA-N 482.559 0.080 0 10 JCAE CN(CC(=O)N1CC2(CCOCC2)C1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892204044 KHEYWJNAVOALJH-UHFFFAOYSA-N 451.545 0.419 0 10 JCAE O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(S(=O)(=O)C2CC2)CC1 1892401230 LWHMTVZTIKITIB-UHFFFAOYSA-N 466.379 0.364 0 10 JCAE CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)CC(=O)N1CCN2[C@H](CNS2(=O)=O)C1 1965332824 VCZLJOKQHUGSKF-ZWKOTPCHSA-N 468.576 0.847 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@@](COCc2ccccc2)(C(=O)NCCNS(N)(=O)=O)C1 2010531872 XHUPDFKAGPARON-HXUWFJFHSA-N 456.565 0.740 0 10 JCAE O=C1CC[C@@H](N2Cc3ccc(-n4cc(C(=O)NC[C@H](O)Cc5ccccc5)nn4)cc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c1cn(CCNC(=O)C2(NC(=O)OC(C)(C)C)CC(O)C2)nn1 2258981997 UYMSBXROVJHRMN-UHFFFAOYSA-N 454.528 0.837 0 10 JCAE COC(=O)[C@@H](CS(=O)(=O)N=[S@@](C)(=O)C1CCNCC1)NC(=O)OCc1ccccc1 2286032207 AGBHZRVABSVNHH-BCOMRZATSA-N 461.562 0.634 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H]1COC[C@H]1NC(=O)[C@H]1[C@@H](O)[C@@H](O)CCN1C(=O)OC(C)(C)C 2311689687 CMZZMLMODPBBMR-LJIZCISZSA-N 459.540 0.374 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)N[C@H]1CN(C(=O)OC(C)(C)C)[C@@]2(CCOC2)C1 2320922562 VZBCQRQMNPNLMA-VLIAUNLRSA-N 459.540 0.519 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)NC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1 2327330122 BSXKZUDXLQOGRT-LBPRGKRZSA-N 458.512 0.726 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](CNC(=O)C[C@H]2CN(C(=O)OC(C)(C)C)CCS2(=O)=O)C1 2331178633 OQOCCWPGPKSHAC-HRCADAONSA-N 491.607 0.755 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1CCOC[C@H]1CC(=O)NC[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2333598240 BEORIKITENVWKO-RIUYPTKQSA-N 473.567 0.764 0 10 JCAE Cn1ncc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC(N)=O)c1I 2343292321 ICAJGDVKVOWQDS-SNVBAGLBSA-N 477.303 0.962 0 10 JCAE CC(C)(C)OC(=O)N1Cc2nccn2C[C@@H](NC(=O)[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C1 2357886182 HKHXFWDSOWUMID-TXCZRRACSA-N 481.550 0.460 0 10 JCAE COC(=O)Cn1/c(=N/C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)sc2cc3c(cc21)OCO3 13792045 MQPPCWARSWMCJI-IWIFPUAOSA-N 455.514 0.703 0 10 JCAE Cc1nn(CC(=O)NC(C)(C)C)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1 15865868 QCOXBKBBJLBWET-UHFFFAOYSA-N 482.651 0.589 0 10 JCAE NS(=O)(=O)c1ccc(CCNC(=O)/C=C\c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 96623597 NQQSWRNTQZUDNN-YHYXMXQVSA-N 479.580 0.727 0 10 JCAE Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2cccnc2)cc1 100681406 SVUBGZPXPAYLIG-SFHVURJKSA-N 496.427 0.250 0 10 JCAE COCCN(C(=S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)[C@@H]1CCS(=O)(=O)C1 243563354 ONHQFCIMBMGKOP-QGZVFWFLSA-N 475.658 0.722 0 10 JCAE COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O 257465944 KOMUHHCFAXYRPO-AFDQJQDHSA-N 462.407 0.100 0 10 JCAE COCCNC(=O)CS(=O)(=O)C1CN(S(=O)(=O)c2ccc(Br)s2)C1 585329084 FMGDSTDLGKLOGD-UHFFFAOYSA-N 461.381 0.061 0 10 JCAE C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCCCN1CCCS1(=O)=O 585736051 FBYSNDCITIEBFM-AWEZNQCLSA-N 461.562 0.057 0 10 JCAE CN(C)S(=O)(=O)c1ccc(C(=O)NCCNC(=O)N2CCN(c3ccccn3)CC2)cc1 586433479 GKJXTAKQDJNVAU-UHFFFAOYSA-N 460.560 0.594 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCC(CC(=O)N3CCN(C)CC3)CC2)cc1 596336877 BXHHWMREBCHORM-UHFFFAOYSA-N 464.588 0.570 0 10 JCAE O=[P@](O)(Oc1c[nH]c2ccc(Br)c(Cl)c12)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O 605691930 SPFCOGVDMJGDCL-KLVXDSBYSA-N 488.611 0.266 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2S(C)(=O)=O)cc1 1129754636 DOTABRYBRWRKAC-UHFFFAOYSA-N 453.542 0.985 0 10 JCAE CCCC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)(C)C)C(=O)N1CCN(CC(=O)NC2CC2)CC1 1135668558 GPPMDNNWHOVPMD-FUHWJXTLSA-N 451.612 0.635 0 10 JCAE CSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N(C)C[C@H](O)CO 1137568291 DRGJYKMQFLSQGJ-JSGCOSHPSA-N 455.396 0.661 0 10 JCAE CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCCS(=O)(=O)CC1 1144729420 AYMYXIIRTZLPPY-HNNXBMFYSA-N 450.966 0.520 0 10 JCAE CNS(=O)(=O)c1cccc2c1CCN(CC(=O)Nc1cc(S(N)(=O)=O)ccc1C)C2 1170230069 CQUAUUWBULNFJO-UHFFFAOYSA-N 452.558 0.547 0 10 JCAE CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)NC[C@@H](O)c2cnn(C)c2)c1 1202309296 HOFMTMVMBYXHAL-GOSISDBHSA-N 452.537 0.362 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C3CCOCC3)C[C@H]2C)cc1 1270612554 FNCPKJILJBGWBJ-MRXNPFEDSA-N 452.577 0.977 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(Cc4ccncc4)n3CC(=O)NC(C)C)C[C@@H]2C)CC1 1286887536 SGKJBDIPDGGZTA-RXVVDRJESA-N 468.606 0.777 0 10 JCAE CC(C)COC(=O)N1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)N(C)C)CC1 1287798021 BKIYTUWTZNZGBX-OAHLLOKOSA-N 473.600 0.281 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](CNS(C)(=O)=O)C2)n1CCC(C)(F)F 1288842398 BEXIZVGIBOCZSH-QWHCGFSZSA-N 472.584 0.699 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCCN(S(C)(=O)=O)CC2)n1CCCC1CCOCC1 1288855054 DISFOPAHMWUGGT-MRXNPFEDSA-N 492.668 0.567 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ccccn3)CC2)n1CCC1(O)CCOCC1 1288862205 HWKCLVFHCSKPBI-KRWDZBQOSA-N 479.607 0.542 0 10 JCAE Cc1nccnc1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](C(=O)NC2CC2)C1 1290528855 BXVKJSHCINFYCG-HZPDHXFCSA-N 476.607 0.724 0 10 JCAE Cc1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](N3CCCC3=O)C2)n(C)n1 1290562057 AMZHEIUFVGBHKA-CABCVRRESA-N 450.569 0.180 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)NCC(F)(F)F)C[C@@]2(CCO[C@@H]2C)O1 1291240933 HQFSEKIOFGDQLR-ZIVKBKJYSA-N 460.457 0.680 0 10 JCAE CCN(C)C(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)N(CC(C)C)C[C@H]2C1 1295052579 BJPSZLXZSNWTMM-QGZVFWFLSA-N 460.583 0.575 0 10 JCAE CCN(C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1295095582 AJEDUIVKAMCFPU-OAHLLOKOSA-N 470.621 0.933 0 10 JCAE CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(N2CCOCC2)nc1 1295445694 BWKJRKBSEHTJIC-GOSISDBHSA-N 479.607 0.737 0 10 JCAE COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)N[C@@H](CO)CC(F)(F)F)c1OC 1295529510 HUQGROSXDKJJKU-LLVKDONJSA-N 456.439 0.768 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1cnn(C)c1 1296240125 CLDUUDNFRDOFME-MRXNPFEDSA-N 482.611 0.143 0 10 JCAE CCO[C@@]1(c2nnc(N3CC[C@](C)(C(N)=O)C3)n2CCN2CCOCC2(C)C)CCOC1 1296590227 FMHGUXKCUYOXJZ-VXKWHMMOSA-N 450.584 0.743 0 10 JCAE CCO[C@]1(c2nnc(N3CCCN(C(C)C)CC3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCOC1 1296637290 ASDGMFOTNRTCKZ-LEWJYISDSA-N 471.624 0.400 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCCOC2)CC1 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CCOc1cc([C@@H]2C(C(=O)NC3CCCC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)ccc1O 1865715501 BWEBZGGXRTYOPD-MRXNPFEDSA-N 456.499 0.942 0 10 JCAE CN(CCO)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc(Br)ccc1F 1865729794 SMAVCNLKUPKASM-GFCCVEGCSA-N 483.294 0.131 0 10 JCAE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)cc1)C(C(=O)N1CCN(c3ccccc3)CC1)=C(N)O2 1865734910 SWKSOKCWWAKTMT-LJQANCHMSA-N 489.532 0.833 0 10 JCAE CCOC(=O)[C@H](N)CC(=O)NC(=O)c1cc(=O)c2cc(I)ccc2[nH]1 1866528464 KFCOXVXEKJEXNT-SNVBAGLBSA-N 457.224 0.670 0 10 JCAE COc1ccc([C@@H](CNC(=O)[C@H](CO)NC(=O)c2ccc(OC)c(OC)c2)N2CCOCC2)cc1 1867309761 NFMRDSDFVJUGBU-LEWJYISDSA-N 487.553 0.993 0 10 JCAE COc1ccccc1OC(=O)CNC(=O)[C@@H](C)NC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O)C2=O 1867484113 DUGCNBKGJKOCBB-OLZOCXBDSA-N 497.460 0.604 0 10 JCAE COc1ccc([C@H](CNC(=O)[C@@H](CO)NC(=O)c2ccc(OC(C)=O)cc2)N2CCOCC2)cc1 1867723267 XLPXEVYGSBZLHQ-PKTZIBPZSA-N 485.537 0.901 0 10 JCAE CCCN1CCN(C(=O)[C@@H](C)NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)CC1 1868633465 RNLSWTUZQRTFLB-APWZRJJASA-N 485.628 0.320 0 10 JCAE CCOC(=O)CN(C)C(=O)[C@H](CC)NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1868642250 LRGYXCBMYCWVPH-SJORKVTESA-N 488.584 0.177 0 10 JCAE CC(=O)N(CCN)C(=O)[C@H](CSCc1ccccc1)NC(=O)CC[C@H]1CCS(=O)(=O)C1 1868815340 QQYYCWGPMVFUDH-OALUTQOASA-N 469.629 0.953 0 10 JCAE CCOC(=O)N1CCN(C(=O)[C@H](CCSC)NC(=O)CCc2nn3c(C)nnc3s2)CC1 1868898393 RIRNHHNRNSLXCF-AWEZNQCLSA-N 483.620 0.965 0 10 JCAE CC[C@@H](C)[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)N(C)CCc1cnc[nH]1 1869636241 GJUWJVHZCVYKGR-BFUOFWGJSA-N 469.498 0.936 0 10 JCAE Cn1nc(N2CCC(C(N)=O)CC2)nc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O 1870066064 ZYSPNGVEXNXDDI-UHFFFAOYSA-N 488.508 0.960 0 10 JCAE Cn1nnnc1SCc1cc(=O)c(OCC(=O)Nc2ccc(F)cc2)cn1CCOCCO 1870206610 XDJPCKKTCXSCJI-UHFFFAOYSA-N 478.506 0.830 0 10 JCAE COC(=O)COc1cn(CCc2ccc(OC)c(OC)c2)c(CN(CCO)CCO)cc1=O 1870447803 HIROKTUAGORRRE-UHFFFAOYSA-N 464.515 0.447 0 10 JCAE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)OC(C)C)cn2CCCN2CCCC2=O)CC1 1870477260 BBWLVBTWRKPJJI-UHFFFAOYSA-N 476.574 0.855 0 10 JCAE O=C(COc1cn(C[C@H]2CCCO2)c(CN(CCO)CCO)cc1=O)NCCc1ccccc1 1870519395 OXRNHMKSWRQZBH-JOCHJYFZSA-N 473.570 0.552 0 10 JCAE CC[C@@H](C)NC(=O)COc1cn(CCCCCO)c(CN2CCN(C(C)=O)CC2)cc1=O 1870533180 ZWHPDQJDCGRIAQ-GOSISDBHSA-N 450.580 0.969 0 10 JCAE O=C(COc1cn(Cc2ccc(O)cc2)c(CN(CCO)CCO)cc1=O)NC[C@H]1CCCO1 1870545121 CKDYRWMWGCRMJZ-OAQYLSRUSA-N 475.542 0.063 0 10 JCAE CNC(=O)COc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCCCC2)cc1=O 1870569621 DDZLTQRRIGVZMB-UHFFFAOYSA-N 462.572 0.849 0 10 JCAE CCN1CCN(Cc2cc(=O)c(OCC(=O)N3CCOCC3)cn2CCCn2ccnc2)CC1 1870582950 OZRGGTNNSSAZEE-UHFFFAOYSA-N 472.590 0.510 0 10 JCAE COc1ccccc1CNC(=O)COc1cn(C[C@H](C)O)c(CN2CCN(C(C)=O)CC2)cc1=O 1870641847 UKDPMHXKMFILJV-SFHVURJKSA-N 486.569 0.597 0 10 JCAE COc1ccc(CCNC(=O)COc2cn(CCN(C)C)c(CN3CC(O)C3)cc2=O)cc1 1870643785 AREUYUISTWZHMK-UHFFFAOYSA-N 458.559 0.333 0 10 JCAE CCOC(=O)N1CCN(Cc2cc(=O)c(OCC(N)=O)cn2CCCN(CC)CC)CC1 1870668144 RQERASAHVFIFQE-UHFFFAOYSA-N 451.568 0.718 0 10 JCAE COc1ccccc1NC(=O)COc1nonc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 1872708017 SCPXOJQGURLITA-UHFFFAOYSA-N 475.483 0.716 0 10 JCAE CC1(C)CC(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)CC(C)(C)N1 1872917449 BNMJBXNCRBRIFP-HXUWFJFHSA-N 491.677 0.831 0 10 JCAE CCN(CC)CCN1C[C@H](C(=O)N2Cc3cc(OC)c(OC)cc3C[C@H]2C(=O)NC)CC1=O 1873003286 RRQYBPCBRJOBEK-MOPGFXCFSA-N 460.575 0.893 0 10 JCAE CCn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c(N3CCN(C(C)=O)CC3)ncnc21 1873547026 GMXSCPSJQMQZJW-UHFFFAOYSA-N 463.546 0.872 0 10 JCAE Cc1cc(NC(=O)[C@H](C)N2C(=O)c3ccc(C(=O)O)cc3C2=O)n([C@H]2CCS(=O)(=O)C2)n1 1873772647 PPHVYKWRTQTSAV-AAEUAGOBSA-N 460.468 0.873 0 10 JCAE CC(C)(C)OC(=O)N1CC(CO)(NS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)C1 1885925471 QYUAAPRWVIDVSO-UHFFFAOYSA-N 453.517 0.574 0 10 JCAE Cc1nc2n(c(=O)c1C)[C@H](CC(=O)NC1CCN(c3cn(C)c(=O)n(C)c3=O)CC1)CS2 1889514344 SLQSUMFPHHSLNH-OAHLLOKOSA-N 460.560 0.080 0 10 JCAE CN1CCN(Cc2ccccc2)[C@H](CNC(=O)[C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@H]2O)C1 1890137223 JAXMCBNIKAYJHM-YOSAUDMPSA-N 462.591 0.652 0 10 JCAE Cc1ccc(-n2nnnc2CN2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)C4CC4)C3)CC2)cc1 1890980317 ITHRRGWZLFFGTB-SFHVURJKSA-N 473.603 0.819 0 10 JCAE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2C[C@@H]3C(=O)NC(=O)[C@H]3C2)cc1 1891352728 MLEJFZNRTAQLGS-COXVUDFISA-N 473.507 0.885 0 10 JCAE CCn1c(=O)c2cc(S(=O)(=O)N3CCC(C[C@@H]4NC(=O)N(C)C4=O)CC3)ccc2n(CC)c1=O 1891613999 DNPDTLBQVAHJCV-KRWDZBQOSA-N 491.570 0.544 0 10 JCAE O=C(NCc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCN(S(=O)(=O)C2CC2)C1 1892372987 OHFYAKMSRQWKAJ-QGZVFWFLSA-N 471.601 0.528 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CS(=O)(=O)C1 2076846241 BQCBPZQWJSMYAI-KKUMJFAQSA-N 477.580 0.411 0 10 JCAE C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)N1CCn2c(CNC(=O)OC(C)(C)C)nnc2C1 2083088547 MLWPFHQNTPNMME-IUODEOHRSA-N 454.528 0.919 0 10 JCAE O=C(CN1C(=O)CNC1=O)Nc1c(I)ncnc1I 2121024223 FDKQBZKZWDDMPZ-UHFFFAOYSA-N 486.995 0.176 0 10 JCAE C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCNC(=O)C12CCN(C(=O)OC(C)(C)C)CC2 2136210653 WAALAQQCJKXSHX-HUUCEWRRSA-N 470.567 0.989 0 10 JCAE CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2[C@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)[C@](C)(CO)C1 2136255735 IWBYREJZCQZCQP-IGMOGCDKSA-N 473.567 0.548 0 10 JCAE COc1c(I)nc[nH]c1=NC[C@@H]1[C@H](O)[C@H](O)CN1C(=O)OC(C)(C)C 2218639756 OOFHDYOGWZTWJT-BBBLOLIVSA-N 466.276 0.265 0 10 JCAE C[C@H](CNC(=O)[C@H]1CNC(=O)CN1C(=O)OC(C)(C)C)[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 2230121580 PMNORFDBRAZYKH-DOQJBMMISA-N 470.567 0.846 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@](O)(CCNC(=O)[C@@H]2[C@@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)C1 2230121831 ABYISLSJBXNXCU-TWJGEFDFSA-N 473.567 0.596 0 10 JCAE C[C@@H]1OC2(C(=O)NC[C@@H]3[C@H](O)[C@H](O)CN3C(=O)OC(C)(C)C)CC1(NC(=O)OC(C)(C)C)C2 2265971769 NULMHSLIFQMHRZ-STNMQIQXSA-N 471.551 0.659 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1CNC(=O)c1ccc(I)c(N)c1 2278615440 NBIKLCMSNRRVLO-HZSPNIEDSA-N 477.299 0.944 0 10 JCAE CS(=O)(=O)C1CCC(NS(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)CC1 2286048972 MFIIGPIEVNYRJA-GPANFISMSA-N 462.546 0.641 0 10 JCAE CC(C)(C)OC(=O)NC[C@@]1(C(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CCCO1 2312320136 JJKPHGQJDZHWER-VWEBPMOJSA-N 459.540 0.518 0 10 JCAE COC(=O)[C@H](CCN[C@@]1(C(=O)O)COC[C@@H]1NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 2326049396 JEAGLKIDVSWODW-QAJFTPDKSA-N 461.512 0.779 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)CN[C@]1(C(=O)O)C[C@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2 2326136312 YGHVPOXYQUXYQP-ZMOMAAQPSA-N 459.540 0.677 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](O)[C@H]1C(=O)N1C[C@@H]2OCCN(Cc3ccccc3)[C@H]2C1 2332908763 NPSUPDWUULCRMO-HGJUEJDCSA-N 461.559 0.829 0 10 JCAE COC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C(=O)NC1CCCCC1 25421526 HVFLQJXUPIOBLQ-OALUTQOASA-N 495.602 0.270 0 10 JCAE biogenic Nc1nc2ncc(CCCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 28260963 MJHZEXKOLNBMAE-CQSZACIVSA-N 454.443 0.518 0 10 JCAE O=C(NCCCN1CCOCC1)[C@@H]1Cc2ccccc2N2CCN(CC(=O)N3CCCC3)C[C@H]12 35893445 MBXXJHWVRFOMKV-ISKFKSNPSA-N 469.630 0.810 0 10 JCAE NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN(c3ccc(-n4cncn4)nn3)C2)cc1 96394921 MSTKNKRXKITGFR-MRXNPFEDSA-N 456.532 0.280 0 10 JCAE CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C(=O)O)[C@H](C)O)CC1 504156259 HHQQZURKHPFOIC-CPLUKWAASA-N 497.614 0.877 0 10 JCAE biogenic Cc1nnc(CS(=O)(=O)[C@H]2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)C2)o1 585328453 DSBDVZHXXUZJAE-HNNXBMFYSA-N 466.541 0.591 0 10 JCAE NS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(S(=O)(=O)NC3CC3)c(Cl)cc2F)C1 1136927497 DVJLIJMIWCQVIG-SECBINFHSA-N 454.933 0.774 0 10 JCAE CCOc1ccc(SCC(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 1147775003 FFYRJYRNGCMIHQ-MRXNPFEDSA-N 455.602 0.625 0 10 JCAE CN(C[C@H](O)COc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 1210074620 ATQIJSWIBXQUBT-LBPRGKRZSA-N 451.423 0.163 0 10 JCAE CC(=O)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCCC2(C)C)CC1 1286914178 AXCAWPYTGQLYON-XOBRGWDASA-N 456.613 0.934 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)Cc2ccc(S(C)(=O)=O)cc2)n1CCCS(C)(=O)=O 1288037172 AKARVNOBCMULJD-UHFFFAOYSA-N 471.605 0.891 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@@H](S(C)(=O)=O)C2)n1CC1(N2CCCC2)CCOCC1 1288112678 BCZHYYQXQLYJFD-QGZVFWFLSA-N 468.624 0.685 0 10 JCAE C[C@@H]1OCC[C@@]1(O)Cn1c(C(=O)Nc2ccccn2)nnc1N(C)[C@H](C)CS(C)(=O)=O 1288724405 GGWIONGGPDLPPT-BIENJYKASA-N 452.537 0.335 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)Cc3ccccc3)CC2)n1CCC(C)(C)O 1288855490 GHUNYPANGOASTP-QGZVFWFLSA-N 478.619 0.941 0 10 JCAE C[C@@H]1CN(CCCn2c(C(=O)N3CCCC3)nnc2N2CCC(OCC(N)=O)CC2)C[C@@H](C)O1 1291287531 DHBCFQLJTKXQEY-QZTJIDSGSA-N 477.610 0.484 0 10 JCAE CCCC(=O)NC1CCN(c2nnc(C(=O)NC(C)C)n2CCN2CCN(C(C)=O)CC2)CC1 1293761571 HEHLRNDQAKCXRV-UHFFFAOYSA-N 476.626 0.466 0 10 JCAE CCC[C@@](C)(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCCN(CC(=O)N2CCCC2)CC1 1293821592 FVINMSAORRNPSY-WMZHIEFXSA-N 496.678 0.866 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(COc3ccccc3F)n2C[C@@]2(O)CCSC2)CCO1 1299157476 HWPFAPIYENRZPY-UZLBHIALSA-N 451.524 0.815 0 10 JCAE CN1CC[C@@H]2CN(C(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C\c3ccccc3)C[C@@H]2C1 1300182990 FGWFIWPAXWVBDD-FCNCIGQRSA-N 469.629 0.790 0 10 JCAE COC[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCn2c(O)nc3ccccc32)CCO1 1301351829 DLIZFZZFXXVLKQ-HUUCEWRRSA-N 479.563 0.495 0 10 JCAE CS(=O)(=O)[C@@H]1CCCN(c2nnc([C@H]3CCOC3)n2Cc2cccc(OCC(N)=O)c2)C1 1302438442 GBEQZPFFTQEDRJ-FUHWJXTLSA-N 463.560 0.708 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC([C@@H]3CCOC3)CC2)n1CC(=O)NCC(F)(F)F 1303832979 BOQROOSSFKFBNJ-GXTWGEPZSA-N 482.529 0.820 0 10 JCAE C[C@@H]1OCC[C@@]1(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSC(C)(C)C1 1305245602 APEYUICQMXAXBR-YZVOILCLSA-N 475.637 0.483 0 10 JCAE CC[C@@H](C)c1nnc(N2CCC(NS(=O)(=O)CC)CC2)n1CCN1CCN(C(C)=O)CC1 1305453535 HWNGEZCZJXHJPW-QGZVFWFLSA-N 469.656 0.864 0 10 JCAE COCCN(C(=O)CN[C@@H](C)C1CCOCC1)c1c(O)nc(=O)n(Cc2ccccc2)c1N 1307625837 BHQQINLRIBXION-INIZCTEOSA-N 459.547 0.964 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1313652343 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483.529 0.592 0 10 JCAE O=C(NCCCCN1CCCC1)C1CCN(C(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)CC1 1872923176 BELUDKYEAQEVBB-QFIPXVFZSA-N 477.650 0.398 0 10 JCAE CCN(CC)CCCCN1C[C@@H](C(=O)N2CCC(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)CC1=O 1872929616 DYYDSZPVTDOQRI-PMACEKPBSA-N 484.663 0.499 0 10 JCAE COc1cc(OC)cc([C@H]2c3[nH]cnc3CCN2C(=O)[C@@H]2CC(=O)N(CCNC(C)=O)C2)c1 1872969317 BQPKSNNFEKNTTM-ZHRRBRCNSA-N 455.515 0.886 0 10 JCAE NC(=O)C1CCN(c2ncnc3c2cc(C(=O)N(CCO)CCO)n3Cc2ccccc2)CC1 1873557277 MWSUUBHTWCPZRH-UHFFFAOYSA-N 466.542 0.608 0 10 JCAE CC(=O)NCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(C)C 1873850017 BTXMPMMYHQWKNS-MJGOQNOKSA-N 452.577 0.480 0 10 JCAE COc1nc(CNC(=O)CCc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)nc(N2CCCC2)n1 1890146563 HHZGOLJLVTUGOF-INIZCTEOSA-N 477.591 0.902 0 10 JCAE CCCN1CCN(c2ccc(N3CCN(C(=O)c4cn(C)c(=O)cc4OC)CC3)nn2)CC1 1890167245 PARPACPSTKINTO-UHFFFAOYSA-N 455.563 0.678 0 10 JCAE O=C(c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2)N1CC[C@@H](COc2ccc3nncn3n2)C1 1890285245 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AYBLNKUAHIFDSC-QLFBSQMISA-N 477.580 0.963 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)NC[C@@H]1C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C1 2085274599 VIHGUYOXOLSMQH-GBJTYRQASA-N 458.556 0.926 0 10 JCAE CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CS(=O)(=O)C[C@H]2C(=O)O)CCN1C(=O)OC(C)(C)C 2106323739 SXKSHUJPGWLVEH-ZIAGYGMSSA-N 491.563 0.963 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@H](O)CN(C(=O)C[C@H]2CS(=O)(=O)CCN2C(=O)OC(C)(C)C)C1 2124093029 NQNZLLTVVLZFQD-PMPSAXMXSA-N 491.607 0.897 0 10 JCAE CN(Cc1c(Br)nnn1C)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2270531963 TXHFPLNJXFRXPQ-LBPRGKRZSA-N 490.336 0.719 0 10 JCAE C[C@@H]1CN(C(=O)[C@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)CC[C@H]1NC(=O)C(F)(F)F 2311697759 ZTDHAAPABSYOGR-RGDJUOJXSA-N 453.458 0.633 0 10 JCAE COc1cc(C=C2NC(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc(OC)c1O 2314832431 HARCWIXFSPGARD-UHFFFAOYSA-N 476.467 0.588 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)CN[C@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C12CC2 2326134962 MPWMJDOFEBZBMR-NRFANRHFSA-N 459.540 0.821 0 10 JCAE O=C(NCCN1CCOCC1)[C@@H]1C[C@H](O)CN1C(=O)C=Cc1ccc(Br)cc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c1c[nH]c2ccccc12)NC(=O)C1=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](O)[C@H](O)C1 3840116 LBGBAZMFWGHICZ-GXRSIYKFSA-N 483.569 0.733 0 10 JCAE CSCC(=O)N1CC[C@H](NC(=O)Nc2cccc(SC)c2)[C@H]1C(=O)N(C)CC(N)=O 4200944 LYRPLMAVHNTMLQ-YOEHRIQHSA-N 453.590 0.806 0 10 JCAE biogenic COc1cccc(NC(=O)N2CCN(C(=O)c3cccnc3)[C@H](C(=O)N[C@@H]3CCCNC3=O)C2)c1 25430683 VCESIRKOTVXPIY-UXHICEINSA-N 480.525 0.844 0 10 JCAE biogenic O=C(CN1CCC(C(=O)N2CCCC2)CC1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 25754493 JKNVUYAWLVVCKO-QFIPXVFZSA-N 470.570 0.832 0 10 JCAE CN(C)C1CCN(C(=O)[C@H]2Cn3ccnc3C3(CCN(S(=O)(=O)C4CC4)CC3)O2)CC1 96263273 ZWVFAJPTBPQPHE-GOSISDBHSA-N 451.593 0.618 0 10 JCAE O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCC[C@@H](NC(=O)[C@@H]1CCCN1)C(=O)O 247438751 WRNBERKLWAYKKP-CWIFOLKKSA-N 469.608 0.320 0 10 JCAE CCN1CCC(OCCCNC(=O)[C@@H]2CCCN(S(C)(=O)=O)CCC(=O)NCC2)CC1 257184277 UGHMYKJEMCQDKW-GOSISDBHSA-N 460.641 0.562 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(CCC(=O)N2CCN(c3ccccn3)CC2)CC1 524110663 FNPSXPFIWVSLDD-UHFFFAOYSA-N 472.615 0.851 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(Cc2nc(N)nc(=Nc3ccccc3C)[nH]2)CC1 556325927 AUSOKRSVGNRMDV-UHFFFAOYSA-N 468.587 1.158 0 10 JCAE CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1cc(NC(C)=O)ccc1OCC 583925411 ORNTXCNPOVAPGW-ZIAGYGMSSA-N 463.534 0.234 0 10 JCAE O=C([C@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1 585473775 FEHBDTWNPIRWFF-IBGZPJMESA-N 497.575 0.432 0 10 JCAE Cc1ccc(S(=O)(=O)NC(=O)C[S@](=O)CC(=O)c2ccc3c(c2)N(C)C(=O)CO3)cc1 586348103 HVLQHMNKARXTFF-SSEXGKCCSA-N 464.521 0.787 0 10 JCAE O=C(CCc1nc(O)c2cnn(-c3ccccc3)c2n1)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 728697329 FDZATIZWIMVJRL-QZTJIDSGSA-N 486.554 0.068 0 10 JCAE COC(=O)CC1(NCC(=O)N2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)CCC1 1192603426 CWDYOSBVKWHFEP-UHFFFAOYSA-N 451.545 0.798 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(Nc3cccnn3)CC2)n1CCCS(C)(=O)=O 1288107673 DPIZIEARHAHVMW-UHFFFAOYSA-N 450.569 0.722 0 10 JCAE Cc1nnc(N2CCO[C@H](CNC(=O)OC(C)(C)C)C2)n1CCS(=O)(=O)N1CCSCC1 1290887032 HCYHHSDMNVCIMC-MRXNPFEDSA-N 490.652 0.695 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1C[C@H]1CCCN1CC 1292124598 FVONETRENZBHAZ-LJQANCHMSA-N 462.643 0.891 0 10 JCAE CNC(=O)CCNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 1293617848 IEDHXLPMUZPTOQ-UHFFFAOYSA-N 452.577 0.675 0 10 JCAE O=C(NC1CCN([C@@H]2CCCC[C@@H]2O)CC1)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)cc1 1295019196 FQRPAJOAUWIUAS-QRVBRYPASA-N 459.996 0.863 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(S(C)(=O)=O)CC3)n2CCNC(=O)c2ccco2)CCOC1 1296611991 BDOYKFBQRKVPEY-NRFANRHFSA-N 481.575 0.967 0 10 JCAE CN(C)C(=O)CC1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCS(=O)(=O)C2)CC1 1297960445 GZNFCURWYIYNTN-CVEARBPZSA-N 452.581 0.359 0 10 JCAE CN(C)C(=O)Cn1c(C2CCN(c3ncccn3)CC2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1298003417 HAZMARNSWJMKSC-INIZCTEOSA-N 462.580 0.164 0 10 JCAE CN(C)CC(C)(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](Cn2cccn2)C1 1298075545 FNEBLZPCMUJJJI-QZTJIDSGSA-N 465.624 0.870 0 10 JCAE CN(CCN1CCOC(C)(C)C1)c1nnc(Cc2ccccn2)n1CCN1CCCS1(=O)=O 1298729114 GBFOFXLXVVYWNL-UHFFFAOYSA-N 477.635 0.846 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(C(=O)N2CCCC2)n1CCOc1ncccc1Cl 1298740096 BGDBWEMFOCDWBK-UHFFFAOYSA-N 471.971 0.627 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccc3c(c2)OCO3)nnc1N1CCC[C@@H](C(=O)OC)C1 1299300278 CDFZEXVDIWMWSR-CQSZACIVSA-N 451.505 0.612 0 10 JCAE 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CCN1CCN(C[C@H](C)Cn2c(CN3CCCC3=O)nnc2N2CCC(S(C)(=O)=O)CC2)CC1 1296190878 GGAJCGLMOJBWLT-IBGZPJMESA-N 495.694 0.688 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(Cn3nc(C)cc3C)n2CC2([S@@](C)=O)CC2)CC1 1296296949 CJKXKLKRUQMAFL-JGCGQSQUSA-N 462.624 0.309 0 10 JCAE CN(CCN1CCOCC1)c1nnc(C(=O)N2CCCC2)n1Cc1ccc(S(C)(=O)=O)cc1 1298732955 GQJFESODAVGHTF-UHFFFAOYSA-N 476.603 0.734 0 10 JCAE Cn1cc(-c2nnc(N3CCC[C@@H](S(=O)(=O)N4CCOCC4)C3)n2CCC(C)(C)O)cn1 1298816535 FXQYSQBPYOEWML-QGZVFWFLSA-N 467.596 0.470 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc([C@@H]2CCC(=O)N2)n1Cc1cccc(OCC(=O)N(C)C)c1 1298977451 AMLPVKGYPNLDEI-YJBOKZPZSA-N 471.562 0.563 0 10 JCAE CO[C@@H](C)c1nc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCN(S(C)(=O)=O)CC2)cs1 1299522291 CJPGRAXTAKKRJE-JSGCOSHPSA-N 469.593 0.523 0 10 JCAE COc1ccc(O[C@H](C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCS(=O)(=O)CC2)cc1 1300245934 ARJNLIDXLJQIEV-HUUCEWRRSA-N 487.604 0.599 0 10 JCAE COc1ccccc1OCc1nnc(N2CCN(S(C)(=O)=O)CC2)n1C[C@H]1COCCO1 1300651796 HLWDSIWDKMCJFR-INIZCTEOSA-N 467.548 0.363 0 10 JCAE COC[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C[C@H]1CCOC1)C1CC1 1300974039 DHKDHJKBYAEJSP-NUJGCVRESA-N 457.597 0.899 0 10 JCAE C[C@@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(Cc2cccnc2)n1CC1(C(N)=O)CCOCC1 1301995409 HDDVAAGDIDSOMB-HOTGVXAUSA-N 464.592 0.804 0 10 JCAE CC(C)(C)OC(=O)N1CCC[C@@H](c2nnc(N3CCNC(=O)C3)n2CC(=O)NCC(F)F)C1 1302222800 CACBTMVYYLOULL-CYBMUJFWSA-N 471.509 0.710 0 10 JCAE CS(=O)(=O)N1CCN(c2nnc(-c3cccc(Cl)c3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1302478087 CGLCIFSPVMUPEZ-GOSISDBHSA-N 490.007 0.230 0 10 JCAE C[C@@H]1OCC[C@@]1(O)Cn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CCNC(=O)CC1 1305244172 ICIOQKOCWXCWJS-LHSJRXKWSA-N 462.938 0.728 0 10 JCAE C[C@@H]1OCC[C@@]1(O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSC(C)(C)C1 1305245600 APEYUICQMXAXBR-QMTMVMCOSA-N 475.637 0.483 0 10 JCAE CC[C@H](C)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCS(=O)(=O)C1 1305585068 GGCXEEPRVUGSHN-HRCADAONSA-N 463.626 0.528 0 10 JCAE CCN(CC1CC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCOCC1 1313764149 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1502309566 HWRVXQJYHLHZGR-MSOLQXFVSA-N 467.640 0.163 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H](C)N2CCC[C@@H](C)C2)CC1 1502420863 GAGUREPOEMFHDD-UXHICEINSA-N 474.654 0.893 0 10 JCAE CCS(=O)(=O)NCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)Cc1scnc1C 1503283671 BCMMKBDMOHTSCE-CYBMUJFWSA-N 462.623 0.521 0 10 JCAE CN(C)CCN1CCC(Cn2c(-c3ccc[nH]3)nnc2N2CCN(S(C)(=O)=O)CC2)CC1 1503397763 CPKKOMVGOSVVSC-UHFFFAOYSA-N 464.640 0.628 0 10 JCAE CO[C@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1)C(C)C 1503962508 IDWMWTNPWSATRP-RBUKOAKNSA-N 461.611 0.928 0 10 JCAE CO[C@@]1(Cn2c(CN3CCCC3=O)nnc2N2CCCC[C@H](S(C)(=O)=O)C2)CCOC1 1504053622 FBRYDXIDTANPCK-OXJNMPFZSA-N 455.581 0.610 0 10 JCAE CS(=O)(=O)N1CCN(c2nnc(-c3cccnc3)n2C[C@H](N2CCOCC2)C(F)(F)F)CC1 1505136346 HSHWXVHAWLUZGL-INIZCTEOSA-N 489.524 0.685 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCCn3ccnc32)CC1 1508239801 YLZSHEMXADVRED-GDBMZVCRSA-N 450.569 0.331 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCOCCC(C)C)CC1 1508251237 GPFAKZGWNNOLMQ-IBGZPJMESA-N 486.639 0.732 0 10 JCAE CC(C)N(C)CCn1c(CN2CCCC2=O)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1509523464 ALSHEVZITLQBKQ-GOSISDBHSA-N 460.627 0.530 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(Cc2cn3ccccc3n2)n1CCCN(CC)S(C)(=O)=O 1513983547 AJBGGRMRRLSTMR-SFHVURJKSA-N 488.618 0.903 0 10 JCAE CCCNC(=O)CCn1c(N2CC[C@@H]3NC(=O)OC[C@H]3C2)nnc1[C@]1(OCC)CCOC1 1515077996 HQZNCKAQSASJFY-XFQAVAEZSA-N 450.540 0.781 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc(COc2ccc(C)cc2)n1CC(=O)N1CCOCC1 1516829858 FCITXTOCACBRSS-UHFFFAOYSA-N 465.576 0.895 0 10 JCAE CN1CCC[C@H]1C(=O)N1CCN(c2nnc(-c3cnn(C)c3)n2CCS(=O)(=O)C(C)(C)C)CC1 1517418125 GARVEWWSPZIABB-SFHVURJKSA-N 492.650 0.635 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(COc3ccc(C)cc3)n2CC(=O)NCC(F)F)CCO1 1517545954 COXJXFPTEMZDCV-HNNXBMFYSA-N 452.462 0.498 0 10 JCAE COC[C@@](C)(CC(=O)OC)NC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1 1531278581 BXZWZPHCYJLGTM-HXUWFJFHSA-N 455.533 0.237 0 10 JCAE Cc1ccn2c(CN3CCN(C(=O)CNS(=O)(=O)CCOC(C)C)CC3)c(C)nc2c1 1540406427 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0.427 0 10 JCAE COC(=O)c1ccc(S(=O)(=O)NCCS(=O)(=O)NC[C@H]2CCCCO2)cc1OC 1209745410 DEICHGZZQQVFHN-CYBMUJFWSA-N 450.535 0.249 0 10 JCAE CS(=O)(=O)C[C@@H]1CCN(C(=O)NCc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)C1 1221490501 FTGUHTFMVWCDOH-SJORKVTESA-N 459.590 0.720 0 10 JCAE COc1ccc(S(=O)(=O)N2CCCN(C(=O)NCC3(CS(C)(=O)=O)CC3)CC2)cc1 1223118801 ACAOUDSZRKTAFQ-UHFFFAOYSA-N 459.590 0.926 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCN2CCCCCC2=O)C1 1286844356 BEWDRZHZAPHEFO-IEBWSBKVSA-N 497.666 0.986 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H]4CCCO4)n3CCNC(=O)C(C)C)C[C@H]2C)CC1 1286887874 VFAXBARBQVYQTF-MISYRCLQSA-N 461.611 0.891 0 10 JCAE CC(=O)NC1CCC(N(C)c2nnc(C(=O)NC(C)C)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1286896596 HTDNYBREFUOELT-GTPINHCMSA-N 454.597 0.735 0 10 JCAE CC(C)(C)NC(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(c2ccc(C(N)=O)cn2)CC1 1287044271 CIIRJSWJELBWIO-QGZVFWFLSA-N 470.578 0.907 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc(Cc2ccncc2)n1CCCN1CCC(O)CC1 1288735777 GEUFHXSWBBPSOF-QGZVFWFLSA-N 450.609 0.980 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(OC[C@@H]3CCOC3)CC2)n1C[C@@H]1CCOC1 1288828545 FLHSBGMMKJOOJY-YESZJQIVSA-N 457.597 0.947 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)[C@H]2C)n1CC(=O)Nc1ccc(F)cc1 1288857724 AUCLGFUFTGODPM-QWHCGFSZSA-N 467.527 0.333 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@]3(CCO[C@@H]3C)C2)n1CCCN1CCCCC1=O 1288879212 CULTYADOOQZRTG-FVJLSDCUSA-N 484.623 0.675 0 10 JCAE C[C@](O)(Cn1c(CN2CCCC2=O)nnc1N1CCN(S(C)(=O)=O)CC1)c1ccccc1 1288903887 AWLBEXZXERCLHE-NRFANRHFSA-N 462.576 0.390 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC[C@@H](CNS(C)(=O)=O)C3)n2Cc2cnn(C)c2C)n1 1290633586 BEXRCNBTDIYRQR-SFHVURJKSA-N 475.623 0.996 0 10 JCAE C[C@@H]1OCC[C@@]1(O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CC[C@H](C(=O)NCC(F)(F)F)C1 1291321013 DJJQUWXOFLVFRL-PJSUUKDQSA-N 497.478 0.970 0 10 JCAE CC[C@H](C)[C@](C)(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N[C@@H]2CCCC[C@@H]21 1291397017 FQEDFMXGXJLIOS-ROGOSAHYSA-N 498.650 0.656 0 10 JCAE CC[C@@H](C)c1nnc(N2CCN(C(=O)NC)CC2)n1CCNS(=O)(=O)Cc1ccon1 1291588912 DOXJPWUPTIDDMC-CQSZACIVSA-N 454.557 0.361 0 10 JCAE CCCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)NCC2CC2)CC1 1294827794 HKJKGMLRRAHJLJ-QGZVFWFLSA-N 466.608 0.449 0 10 JCAE CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2nc(C)cs2)C[C@@H]1C 1296157368 DZYPYJGNGPPSDW-HOTGVXAUSA-N 469.637 0.955 0 10 JCAE CCN1CCN(C2CCN(c3nnc([C@@H]4CCS(=O)(=O)C4)n3C[C@@H](C)N(C)C)CC2)C1=O 1296179530 GGJCGCABQLQFOY-IAGOWNOFSA-N 467.640 0.857 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3cnn(C)c3)n2CCCN2C[C@H](C)O[C@@H](C)C2)CC1 1296290550 GVNOKELJKFQIGL-OALUTQOASA-N 473.626 0.436 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(F)(F)C1 1298781570 HYMKMIQVUNCVHR-KBPBESRZSA-N 485.579 0.527 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CCN3[C@H](C)CC[C@H]3C)CC2)n1Cc1cnn(C)c1 1303864665 FMRPYIDLJPFHHE-QRVBRYPASA-N 493.682 0.665 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1Cc1ccc(Cl)s1 1303864816 IFTPTPZNTYTUAL-CYBMUJFWSA-N 490.055 0.862 0 10 JCAE CCN1CCCC[C@@H]1Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1313909939 IDWNXTRZDSTEOJ-KZNAEPCWSA-N 467.640 0.869 0 10 JCAE CCO[C@]1(c2nnc(N(CC)[C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(C)n(C)c2=O)CCOC1 1314091654 GYUGLNNJUUMBOG-XMSQKQJNSA-N 479.603 0.999 0 10 JCAE CO[C@]1(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(C(=O)C(C)(C)C)CC2)CCOC1 1315277126 GPVZORKRUIGXRQ-KKSFZXQISA-N 469.608 0.680 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@@H]3COc4ccccc4O3)n2C[C@@H](COC)OC)CC1 1315747548 BYRKBLKGKIUBGB-LPHOPBHVSA-N 461.519 0.747 0 10 JCAE COCC(=O)N1CCN(c2nnc(-c3cnn(C)c3)n2CCN(C)C(=O)OC(C)(C)C)CC1 1315750129 BEZZPIRRPYQKIQ-UHFFFAOYSA-N 462.555 0.841 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCO[C@@H]2CCOC2)CC1 1359352867 KVNYGRVBRHHAIU-PKOBYXMFSA-N 469.608 0.823 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCOC2CCOCC2)CC1 1359377169 SYDZBTHJOGBFDQ-GOSISDBHSA-N 469.608 0.825 0 10 JCAE CC(=O)N1CCN(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@H](C(F)F)C2)CC1 1359401345 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1492623717 AKDGCKQZLGEGNF-IBGZPJMESA-N 474.591 0.566 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CC[C@@H](Cc4cnn(C)c4)C3)n2CCNS(C)(=O)=O)n1 1492746105 HWBASRXCZPFWCT-KRWDZBQOSA-N 461.596 0.491 0 10 JCAE CCCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1501182777 GGDWIBPMRLGSSD-INIZCTEOSA-N 470.534 0.279 0 10 JCAE CCN1CCN([C@@H](C)Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(C(=O)OC)CC2)CC1 1502313614 HRAXPIYUUVMCAO-ZWKOTPCHSA-N 483.639 0.095 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@H](S(C)(=O)=O)C3)n2C[C@H]2CCCCS2(=O)=O)CCOC1 1502684512 HDVLMEXLAPQOFX-FRQCXROJSA-N 476.621 0.521 0 10 JCAE COc1ccccc1Cc1nnc(N2CCO[C@@H](CNC(C)=O)C2)n1CCCS(C)(=O)=O 1504414897 HRJLIWAZIGUSCV-SFHVURJKSA-N 465.576 0.654 0 10 JCAE COC[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)CN2CCOCC2)C1 1504698920 BIICBXLDDMORSM-OTWHNJEPSA-N 486.639 0.052 0 10 JCAE CO[C@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2CC2(CS(C)(=O)=O)CC2)C[C@H]1OC 1505113672 DKQGIPNFYGBETP-GASCZTMLSA-N 464.548 0.600 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CCCNS(C)(=O)=O)CC1 1508175385 BMPMIOQTAPMXJX-NRFANRHFSA-N 486.639 0.705 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(CN4CCCC4=O)n3CC(C)(C)O)C[C@H]2C)CC1 1508233033 NMIFZNZPWXYRCN-MJGOQNOKSA-N 461.611 0.550 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)CCN2CCOCC2)n1CCn1c(O)nc2ccccc21 1509605974 BBOGAHAGESWCIC-UHFFFAOYSA-N 456.551 0.940 0 10 JCAE Cc1ccc(CCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)[C@@H]2CCS(=O)(=O)C2)cc1 1510838861 FNXHGXQFOWUHTH-RTBURBONSA-N 497.643 0.785 0 10 JCAE C[C@@H]1CCCC[C@@H]1OCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)[C@H]1C 1512140173 DRMDUFUQRZFAOP-AKHDSKFASA-N 498.650 0.873 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1CCC(=O)NC(C)C 1513393030 AXXAIRYRRJDTMN-SFHVURJKSA-N 477.610 0.939 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(C(=O)COC)CC2)n1C[C@@](C)(O)c1ccco1 1513393221 DCUHQJIRBUFAMO-JOCHJYFZSA-N 462.551 0.992 0 10 JCAE CN(C)C(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(OCCN2CCCC2)CC1 1516975620 ADSMJLODYXSFKD-QGZVFWFLSA-N 468.624 0.350 0 10 JCAE CN(C)CCOc1ccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@@H](C(N)=O)C2)cc1 1517008567 DCPMVCVQKRSNCO-MOPGFXCFSA-N 490.630 0.871 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc([C@H]2CCCCO2)n1C[C@H]1CCCS(=O)(=O)C1 1517069021 BIWKQLZKGHSTAA-IAGOWNOFSA-N 455.581 0.640 0 10 JCAE CN(CC(C)(C)CN1CCOCC1)c1nnc([C@H]2CCOC2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1517086703 CJGYLTPFHPGRPU-MOPGFXCFSA-N 484.667 0.858 0 10 JCAE Cn1cc(C2CCN(c3nnc(CN4CCCC4=O)n3CC(=O)NCC(F)F)CC2)cn1 1517375201 CUFROPNNCGQUAE-UHFFFAOYSA-N 450.494 0.899 0 10 JCAE CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)Cc2ccccc2)CC1=O 1517418850 GJSLBTNPHFELTK-QGZVFWFLSA-N 481.600 0.074 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2CCNC(=O)c2cccc(OC)c2)C1 1517499538 DEHBQNKKRLEINJ-GOSISDBHSA-N 483.573 0.915 0 10 JCAE CO[C@@]1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(OC(C)C)CC2)CCOC1 1517935605 BMFCSUQNINACAW-WIYYLYMNSA-N 487.623 0.810 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC[C@@H](CC(N)=O)C3)n2CC2CCCC2)C1 1519562274 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CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C[C@@H]1CO 2311675270 GDTMZNDFRFUPPI-YXMSTPNBSA-N 459.540 0.062 0 10 JCAE CO[C@@H]1[C@H](OC)CN(C(=O)OC(C)(C)C)[C@H]1C(=O)NC[C@@H]1[C@@H](O)[C@H](O)CN1C(=O)OC(C)(C)C 2358560445 SECJOMXOMQCVCL-HDKMNVHJSA-N 489.566 0.093 0 10 JCAE COc1ccc(OC[C@H](O)Cn2c(NCCCn3ccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 6444925 HSXNPLHSZWNYHE-MRXNPFEDSA-N 483.529 0.581 0 10 JCAE biogenic CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 9636554 PRQZZMWFXQHWDA-UHFFFAOYSA-N 452.439 0.775 0 10 JCAE CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c1 11293605 OFVWWYCQJFMTMF-UHFFFAOYSA-N 469.541 0.949 0 10 JCAE COC(=O)[C@H](NC(=O)C1=C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@@H](O)C1)C(C)C 25191668 WGPWXOHTOVKFDC-MWDXBVQZSA-N 494.488 0.718 0 10 JCAE biogenic O=C(Cn1ncn(-c2ccccc2)c1=O)NN=Cc1ccc(OC(=O)C[C@@H]2SC(=O)NC2=O)cc1 27642097 GTSPOSNXMZJTMP-KRWDZBQOSA-N 494.489 0.831 0 10 JCAE COCCn1c(C)cc2c(c1=O)[C@]1(C(=O)N(CC(=O)OC)c3ccccc31)C(C(=O)OC)=C(N)O2 39918634 BGMWRULRLGAIKT-DEOSSOPVSA-N 483.477 0.345 0 10 JCAE COc1ccc(NC(=O)NCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1OC 44441555 IGEFDLKDEPTWJG-UHFFFAOYSA-N 450.521 0.767 0 10 JCAE Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1 85650812 QAPSNVVWRIGLLT-MRXNPFEDSA-N 483.616 0.545 0 10 JCAE O=C(NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N1CCN(c2ccccn2)CC1)c1ccc(F)c(Cl)c1 207283465 MNMLRFGXUNJBDD-YHELAOLJSA-N 464.925 0.915 0 10 JCAE O=S1(=O)C[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H](N2CCN(c3ncccn3)CC2)C1 210973057 VSNCSOSFNMJEMJ-IAGOWNOFSA-N 456.977 0.892 0 10 JCAE COCCCNC(=O)[C@H](C)N1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)CC1 505993543 XDNBRXRWSLDTSK-ROUUACIJSA-N 486.660 0.977 0 10 JCAE COc1cc(=O)n(-c2ccccn2)cc1C(=O)N1CC[C@H](S(=O)(=O)Cc2nc(C)no2)C1 585330332 YPWXHWNXCBEHEJ-AWEZNQCLSA-N 459.484 0.762 0 10 JCAE CC(=O)N1CCN(C(=O)N2CCC[C@@H](NC(=O)CCCN3C(=O)c4ccccc4C3=O)C2)CC1 585967363 CAVGQODDTXRLEY-GOSISDBHSA-N 469.542 0.928 0 10 JCAE CCN1CC[C@H](CNC(=O)[C@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)C1 594368357 YJWIJESMQLCTKP-WIYYLYMNSA-N 480.631 0.920 0 10 JCAE CC(=O)N[C@@H](C(=O)N1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1)C(C)C 917382034 JMYLBLWWYPUMCW-GOSISDBHSA-N 459.590 0.392 0 10 JCAE CN1CCN(c2ncccc2CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CC1 1142670385 DJZSAJCCUFVNGK-IBGZPJMESA-N 456.522 0.192 0 10 JCAE CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)N[C@@H](CO)Cc2ccc(C)c(C)c2)s1 1160894466 CERVPFHLWVLXQA-QGZVFWFLSA-N 453.586 0.999 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N[C@@H](CO)[C@H]3CCCOC3)ccc2F)CC1 1161791326 DLORYMZTFAFIPZ-WMZOPIPTSA-N 457.524 0.196 0 10 JCAE CCOC1CC(CNS(=O)(=O)c2ccc(OC)c(C(=O)N(C)C)c2)(N2CCOCC2)C1 1189831289 ADNQPLKTORIAFH-UHFFFAOYSA-N 455.577 0.945 0 10 JCAE CN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3[nH]c(=O)cnc3c2)CC1 1194858423 IEXIVAAVCGLCJL-HXUWFJFHSA-N 455.540 0.587 0 10 JCAE C[C@H](NC(=O)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)C(=O)NCCF 1214454732 BJSKSKLGVPDWEQ-INIZCTEOSA-N 457.510 0.964 0 10 JCAE CN(C)S(=O)(=O)c1cccc(CNC(=O)Nc2ccn(CC(=O)N3CCOCC3)n2)c1 1215363829 FRTBFZICZRYNCL-UHFFFAOYSA-N 450.521 0.314 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCS(=O)(=O)C2)CC1 1286840588 CXHNVCSNPVMULF-IRXDYDNUSA-N 487.648 0.452 0 10 JCAE CC(=O)N1CCC(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C[C@H]3CCCO3)CC2)CC1 1286850840 HYMLWGYMNUTICT-YLJYHZDGSA-N 497.666 0.448 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2CCN(C3CC3)CC2)CC1 1286861038 FIOYBWCNGARUFZ-INIZCTEOSA-N 467.640 0.821 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2occc2C)C1 1286924649 AEYFFEQBHIKCLL-IEBWSBKVSA-N 480.591 0.913 0 10 JCAE C[C@H](Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(S(C)(=O)=O)CC1)N(C)C1CC1 1288598991 FFJWALOGKPTZKC-OAHLLOKOSA-N 462.580 0.490 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H]3NC(=O)OC[C@H]3C2)n1Cc1ccc(N(C)C)nc1 1288882660 BNRRIQDSDALZFT-BMFZPTHFSA-N 478.579 0.332 0 10 JCAE COc1ccc(S(=O)(=O)CCC(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)cc1OC 1290445349 AQGNFWIIHKRDPV-HNNXBMFYSA-N 453.561 0.679 0 10 JCAE CCC1(CC)CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCS(=O)(=O)C2)CCS1 1292393180 AQPOATHQTVKASI-YOEHRIQHSA-N 495.693 0.550 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@]1(OC)CCOC1 1293216137 BAVPDDRIHRCDBV-PGRDOPGGSA-N 492.602 0.716 0 10 JCAE NC(=O)C[C@@H](NC(=O)Cc1cccc(F)c1)C(=O)N1CCC(C(N)=O)(c2ccccc2)CC1 1293457736 CUCHYHFNJHGFRU-LJQANCHMSA-N 454.502 0.774 0 10 JCAE CC[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCOC2=O)CCS1 1293595355 BVNFBPBNNLWGMI-HOTGVXAUSA-N 488.636 0.785 0 10 JCAE CCN1CCN(CCCn2c(CNC(=O)c3cccs3)nnc2N2CCN(C)C(=O)[C@H]2C)CC1 1296210772 HTRIWATVMOTRJC-GOSISDBHSA-N 488.662 0.964 0 10 JCAE CCOc1ccc(CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCN(C)C2)cc1 1296781427 AWMHLDWFICAJTA-IIBYNOLFSA-N 466.608 0.990 0 10 JCAE CCS(=O)(=O)NCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)N2CCCCC2)CC1 1297769838 HKRHEVRRMBZUPT-UHFFFAOYSA-N 484.627 0.084 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(-c3cnccn3)n2C[C@H](C)N(C)C(=O)OC(C)(C)C)CCO1 1299139410 DGNKTTDLUTWCTA-GOEBONIOSA-N 460.539 0.942 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(F)cc2)CC1 1300871134 AYDACPCEIFEVMZ-CQSZACIVSA-N 454.528 0.371 0 10 JCAE CC(=O)N1CCN(CCn2c(C(=O)NC(C)C)nnc2N2CCC[C@H](c3ccnn3C)C2)CC1 1301763713 HZMZZJJNSWGHQD-IBGZPJMESA-N 471.610 0.698 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)CC(C)(C)CN2CCOCC2)n1CCN1CCOC[C@H]1C 1303329674 FINOLQJCZQSYTC-LJQANCHMSA-N 465.643 0.932 0 10 JCAE CC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCCC[C@@H](S(C)(=O)=O)C2)CC1 1303990103 COJSMLKRSLSDNY-HZPDHXFCSA-N 475.637 0.815 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCC(O)(C(F)(F)F)CC2)n1CCNS(C)(=O)=O 1305757957 GEQRUNWOFAZDEQ-UHFFFAOYSA-N 470.518 0.639 0 10 JCAE CCN(CC)[C@H](C)Cn1c(CNC(=O)c2cccs2)nnc1N1CCO[C@H](C(=O)NC)C1 1313726745 FILJVMTXMMHYBN-CVEARBPZSA-N 463.608 0.951 0 10 JCAE CCOc1cc(C)ccc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCS(=O)(=O)CC1 1314155602 AYFHTCBZHDFWGI-HNNXBMFYSA-N 471.605 0.879 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)OC)CC2)n1C[C@@]1(N2CCOCC2)CCSC1 1314386158 BFGATWZLWHSAJM-FQEVSTJZSA-N 454.597 0.911 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(C(=O)N2CCCC2)nnc1N1CCC[C@H](N2CCCC2=O)C1 1314539353 AKGQVHSJPJUIBF-SFHVURJKSA-N 495.650 0.777 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(CCc3ccccc3)n2CC2(S(C)(=O)=O)CC2)CC1 1314644104 BLJFYMHAAKBGGL-UHFFFAOYSA-N 474.631 0.851 0 10 JCAE CN(C[C@@H]1CCCOC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCOC1 1314807660 DPNKOHGCQZJBPH-RCCFBDPRSA-N 457.597 0.900 0 10 JCAE Cn1cnnc1[C@H]1CCCN1c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNC(=O)C(C)(C)C 1314919721 GHVHTPHWZNGLHE-LSDHHAIUSA-N 464.596 0.813 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2cccc(N(C)C)c2)CCO1 1315010706 IBMXKTPHEGRHAX-WMZOPIPTSA-N 462.576 0.246 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2sccc2C)CCO1 1359445188 DCKZQNHDTREKPW-ZBFHGGJFSA-N 470.621 0.842 0 10 JCAE CC(C)OC[C@@H]1CN(c2nnc([C@@H]3CCOC3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CCO1 1360371264 BEYXQMQOQUMUBO-KSZLIROESA-N 457.597 0.694 0 10 JCAE Cc1cccc(NC(=O)CN(C)c2nnc([C@@H]3CCC(=O)N3)n2CCN2CCCS2(=O)=O)c1C 1360864721 GUTFYHXSUMAETJ-SFHVURJKSA-N 489.602 0.956 0 10 JCAE CCn1cc([C@H]2C[S@@](=O)CCN2C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2=O)cn1 1448772791 BAWGKGDBAKKUMQ-MKTHODDLSA-N 453.565 0.614 0 10 JCAE CC[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)[C@H](CC)CN1C(C)=O 1457226448 FTRJONOONZUDRX-ZWKOTPCHSA-N 450.561 0.669 0 10 JCAE O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCOc2ncc(Br)cc21 1458780846 GJYMMTBAGLGLBX-NSHDSACASA-N 457.306 0.735 0 10 JCAE CN1CCN(C(=O)c2ccccc2NC(=O)Nc2ccn(CC(=O)N3CCOCC3)n2)CC1 1465002228 GNSWEJFDURYTRI-UHFFFAOYSA-N 455.519 0.774 0 10 JCAE CNS(=O)(=O)c1cccc2c1CCN(C(=O)[C@@H]1CCCCN1C(=O)c1ccc(O)nn1)C2 1467964254 HLDIWPYKLQWYSF-KRWDZBQOSA-N 459.528 0.670 0 10 JCAE CCc1ccccc1O[C@H](C)C(=O)N1CCN(C(=O)NCC2CN(S(C)(=O)=O)C2)CC1 1478497383 CPGVPIHKNVCCAW-MRXNPFEDSA-N 452.577 0.762 0 10 JCAE C[C@@H]1OCC[C@]1(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccccc1 1494659744 IFWGFFDZDBUHDZ-MDKPJZGXSA-N 465.576 0.787 0 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CCPADWWIYUZPPU-CYBMUJFWSA-N 452.541 0.227 0 10 JCAE CC[C@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)CN(C)C)CCO1 1306431869 AEOARYVAKFVZOU-DLBZAZTESA-N 458.629 0.814 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCO[C@H]2C(C)(C)C)nnc1N1CCN(c2ncccn2)CC1 1315070479 HGMDDCKHKPEXBT-IAGOWNOFSA-N 478.623 0.863 0 10 JCAE COCC[C@](C)(O)Cn1c(C(=O)N2CCCC2)nnc1N1CCCN(C(=O)C(C)C)CC1 1315963105 CVIWETRIJKNHTF-QFIPXVFZSA-N 450.584 0.996 0 10 JCAE CS(=O)(=O)NCCn1c(-c2cccc(OC(F)F)c2)nnc1N1CCS(=O)(=O)CC1 1316359200 BZBSFDICZWTKFN-UHFFFAOYSA-N 465.504 0.331 0 10 JCAE CCOc1cc(C(=O)N(C)C)ccc1NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 1358360819 CVIKVKSKTPKYDO-AWEZNQCLSA-N 450.517 0.891 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@]3(OC(C)C)CCOC3)n2C[C@]2(O)CCN(C)C2)CC1 1359374924 SEZYTEVGQBJDIS-VXKWHMMOSA-N 450.584 0.444 0 10 JCAE CC(C)(C)[C@@H]1OCC[C@H]1c1nnc(N2CC[C@@H](NC(=O)NC3CC3)C2)n1CCNS(C)(=O)=O 1359591590 ANNXZRCAJFHVTN-BRWVUGGUSA-N 483.639 0.786 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H]2c2cccc(F)c2)n1CCNS(C)(=O)=O 1360693830 FLRPXRFXPTYMPO-CZUORRHYSA-N 474.584 0.918 0 10 JCAE Cc1nc(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@@H](S(C)(=O)=O)C2)sc1C 1360895373 AARNJWGYRSXGNF-TZMCWYRMSA-N 476.650 0.828 0 10 JCAE Cc1n[nH]cc1CCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ncc(F)cn2)CC1 1360911104 DFIFFQQSLCMAEB-OAHLLOKOSA-N 492.585 0.808 0 10 JCAE Cc1nnsc1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC2(CCN(C)C2=O)CC1 1360952410 DVTWFBICRYQTSM-CYBMUJFWSA-N 468.609 0.545 0 10 JCAE CCN1CCN(C[C@H](C)CNC(=O)[C@](C)(NC(C)=O)c2ccc(S(C)(=O)=O)cc2)CC1 1443420759 BULKAQCYKMBQNG-VGOFRKELSA-N 452.621 0.831 0 10 JCAE COC(=O)[C@@H](O)C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)CC1 1446510003 HTPKZOMJSYZUPL-SFHVURJKSA-N 456.517 0.102 0 10 JCAE Cc1ccc(N(CCC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2ccccc2)cc1 1454440307 BRJJWDAMFSXGFS-RTBURBONSA-N 452.554 0.855 0 10 JCAE CC(C)NS(=O)(=O)c1cc(C(=O)N[C@@H]2CCN(c3cc(=O)n(C)c(O)n3)C2)ccc1F 1456481475 BPGKBMZMYZRZTA-CYBMUJFWSA-N 453.496 0.320 0 10 JCAE 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CC(=O)N(C)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CC=CCO2)CC1 1286840653 FGWFPFNUOXSUGJ-OALUTQOASA-N 482.607 0.403 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2CCOc2ncccc2F)C1 1286845000 FIESOCWIGIPUQS-GDBMZVCRSA-N 483.570 0.806 0 10 JCAE CC(C)(Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](CC(N)=O)C1)N1CCOCC1 1287092550 DCBRAIHMXKFEIB-IAGOWNOFSA-N 468.624 0.383 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCC[C@@H](S(C)(=O)=O)C2)n1C[C@]1(O)CCN(C)C1 1292091251 GVGXMPQQMNCEJP-UZLBHIALSA-N 456.613 0.277 0 10 JCAE CCN(CC)C1CCN(c2nnc(-c3cnccn3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1295470674 HZBGMTBASPLFQR-UHFFFAOYSA-N 463.608 0.985 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3ccc(CC)cc3)n2CCNC(=O)c2cc[nH]n2)CC1 1296287586 BIMXFGMVHYSVRC-UHFFFAOYSA-N 479.589 0.919 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(S(C)(=O)=O)CC3)n2C[C@H](C)N2CCN(CC)CC2)CCOC1 1296613292 FSCSEFGNJYZGHH-WMZHIEFXSA-N 498.694 0.970 0 10 JCAE CCOCc1nnc(N(C)CCN2CCOCC2)n1C[C@@]1(N2CCOCC2)CCSC1 1297078561 BVNKGLRCQJDGGA-NRFANRHFSA-N 454.641 0.791 0 10 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JCAE COCCN(C)CCn1c(-c2cc(OC)cc(OC)c2)nnc1N1CCS(=O)(=O)CC1 1316069071 BOXGFSJNWXZXKW-UHFFFAOYSA-N 453.565 0.775 0 10 JCAE COC(=O)C1(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)CCCC1 1352343738 HKIYYWZFDFEOTN-UHFFFAOYSA-N 455.508 0.894 0 10 JCAE CS(=O)(=O)CC1(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 1352617939 AMAFCJJHLPCGRH-UHFFFAOYSA-N 458.558 0.506 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCCNC(=O)OC(C)(C)C)CC1 1359383181 VGPSQBDACKGRSN-OAHLLOKOSA-N 487.627 0.862 0 10 JCAE O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)[C@@H]1CCCN(C(=O)COc2ccccc2)C1 1360266499 BFCYXASOAKJYPA-GOSISDBHSA-N 455.515 0.998 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](OCC(F)(F)F)C2)n1Cc1cnnn1C 1360694071 HREYZHMFPWBVBC-DGCLKSJQSA-N 466.490 0.613 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCNC(=O)CC2)n1CCCc1nc2ccccc2[nH]1 1360712659 BLGCTXLQWUCEHZ-AWEZNQCLSA-N 460.564 0.724 0 10 JCAE CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCS(=O)(=O)[C@H]3CCCC[C@@H]32)c1 1465983139 GXOKHDLUWGWMRQ-IRXDYDNUSA-N 457.574 0.235 0 10 JCAE COC[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1)[C@H]1CCCO1 1469996814 FODQXBFCLYRNAV-QZTJIDSGSA-N 452.533 0.391 0 10 JCAE CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCCC[C@H]2CN2CCCC2=O)c1 1471110487 DDIYHZDHCJMTBV-KRWDZBQOSA-N 450.561 0.670 0 10 JCAE Cc1cc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@H](OCC(C)C)C2)n(C)n1 1492726206 GRAOHHUPDJUFMD-MOPGFXCFSA-N 481.623 0.953 0 10 JCAE C[C@@H]1C[C@@H](CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)CC(=O)N2CCOCC2)CCO1 1493290176 GCQUXQFGMDWNDY-ZACQAIPSSA-N 472.612 0.389 0 10 JCAE C[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)c2ccco2)C[C@@H](C)S1 1494360813 APVSWADRGBHOHA-UXLLHSPISA-N 498.631 0.964 0 10 JCAE CC[C@@H]1CCCCN1CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1499465969 FTMSUNXDHUOIHC-RCCFBDPRSA-N 467.640 0.964 0 10 JCAE CCCN(C)C[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)NCC2CC2)C1 1500720031 AVRPUSJLMXOENX-ROUUACIJSA-N 452.625 0.875 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(CC(C)(C)C)n3CCS(C)(=O)=O)C[C@H]2C)CC1 1508270669 LAMCOWUNQYIRQM-SJLPKXTDSA-N 454.641 0.900 0 10 JCAE C[C@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2C[C@]2(O)CCS(=O)(=O)C2)C[C@@H](C)S1 1512368123 CYWVBSGBCFDRQG-BIENJYKASA-N 466.589 0.805 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CC[C@@](C)(C(=O)NC)C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1513340773 CMCFRCVLTOYHGJ-YCRPNKLZSA-N 483.639 0.440 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(SC)CC2)CC1 1516047712 DVMHBLYRYPCFRP-OAHLLOKOSA-N 488.636 0.785 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(=O)CN4CCOCC4)CC3)n2C[C@H](C)COC)CCOC1 1516204465 HAYNJBBUWQZTQA-CVDCTZTESA-N 480.610 0.194 0 10 JCAE CCOc1ncccc1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@](C)(C(=O)NC)C1 1516354245 FJHDHINBVQSDIY-VLIAUNLRSA-N 465.580 0.693 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cn3ccc(C)cc3n2)CC1 1517519599 FCKDGOCCQBMBHD-OAHLLOKOSA-N 474.591 0.855 0 10 JCAE CNC(=O)N1CCN(c2nnc(-c3cnccn3)n2Cc2ccc(S(C)(=O)=O)cc2)CC1 1517609468 HAEPYWHWFDPNRN-UHFFFAOYSA-N 456.532 0.648 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCc2c(F)ccc(F)c2C1 1517624486 FNHHLGDGZJKFEY-LBPRGKRZSA-N 475.543 0.570 0 10 JCAE COC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[C@H](O)C2)CC1 1517715631 GMSNAJAOOIGUFP-IKGGRYGDSA-N 486.595 0.051 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](OC)C(C)(C)C)CC1 1518657060 BZWRJKQUOBCZLP-GOEBONIOSA-N 474.628 0.681 0 10 JCAE CS(=O)(=O)CCCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C[C@H]2CCOC2)CC1 1519521986 HWPPSWVNBUMNCH-QGZVFWFLSA-N 477.591 0.519 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC([C@H]2CCOC2)CC1 1541712659 DDVXBHWYNVCLSM-ROUUACIJSA-N 489.664 0.761 0 10 JCAE CC(C)N(C)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(S(C)(=O)=O)CC1 1541930086 FGZPHVDQFLARQS-AWEZNQCLSA-N 450.631 0.242 0 10 JCAE CCC(CC)[C@H](Cn1c([C@H]2CCOC2)nnc1N1CCO[C@@H](C(=O)NC)C1)N1CCOCC1 1545814410 AWLKECVPHYTTMU-SLFFLAALSA-N 464.611 0.870 0 10 JCAE CCc1nn(C)c(CC)c1Cn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)N(C)C)CC1 1546388357 CUSNDJGUYFNBDL-UHFFFAOYSA-N 485.637 0.631 0 10 JCAE CCCNC(=O)Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCN2C(=O)CC[C@H]2C1 1547247880 CDEFODRGSWJMAD-KRWDZBQOSA-N 489.602 0.533 0 10 JCAE CCN(C1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@](C)(O)CCOC)CC1)S(C)(=O)=O 1547390584 BGKKSRVCZLHKOS-FQEVSTJZSA-N 469.612 0.716 0 10 JCAE CCN(CC)[C@H](C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](N2CCCC2=O)C1 1547422453 BNIDCYUJTRASEG-ZACQAIPSSA-N 455.629 0.820 0 10 JCAE CN(C[C@@H]1CCOC1)c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1ccccc1S(=O)(=O)N(C)C 1554240747 BHYXVSGGUIQCPD-WMZOPIPTSA-N 497.643 0.952 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cccnc2)nnc1N1CCN(C[C@H](O)c2ccccc2)CC1 1554505921 BHZBZOGJLAKYBE-FQEVSTJZSA-N 471.587 0.745 0 10 JCAE CNS(=O)(=O)CCn1c(N2CCN(C[C@H](O)COc3ccccc3)CC2)nnc1C(C)(C)C 1554511930 HNNRJJNCYZXJAT-SFHVURJKSA-N 480.635 0.687 0 10 JCAE COc1cc(-c2nnc(N3CCN4C(=O)NC[C@@H]4C3)n2CC(=O)NC(C)C)cc(OC)c1OC 1554745085 CTULJAQIBWMLLN-OAHLLOKOSA-N 473.534 0.709 0 10 JCAE COc1ccccc1OCc1nnc(N2CCN(S(C)(=O)=O)CC2)n1C[C@@]1(O)CCN(C)C1 1555104973 ASHJUJBCZLZSHG-OAQYLSRUSA-N 480.591 0.014 0 10 JCAE CC(C)(C)OC(=O)N1CCC(N2C(=O)N[C@@H]3CN(C(=O)CSCC(N)=O)CC[C@@H]32)CC1 1557021478 GJBFJWSUJUGBNO-CABCVRRESA-N 455.581 0.599 0 10 JCAE Cn1c(=O)c2c(ncn2CCC(=O)NC[C@@H](NCc2ccccc2)C(F)(F)F)n(C)c1=O 1558985524 CJOKTNRNMRROCJ-CQSZACIVSA-N 452.437 0.661 0 10 JCAE CN1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)N3CCCC3)c2)CC1 1561401835 DLJKTCCMUNKGNX-IBGZPJMESA-N 452.552 0.989 0 10 JCAE CS(=O)(=O)N1CCC(CNC(=O)NCc2cccc(OCCN3CCOCC3)c2)CC1 1563777213 BNNJIPFSBQLNJU-UHFFFAOYSA-N 454.593 0.868 0 10 JCAE O=C(NC1CCN(S(=O)(=O)C2CCOCC2)CC1)N[C@@H]([C@@H]1CCCO1)C1(CO)CCC1 1564101938 HDSGEQKBWYIWFO-OALUTQOASA-N 459.609 0.969 0 10 JCAE CN(C[C@@H](O)CN1CCOCC1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 1566234818 DEDFKATYLDPGEH-KGLIPLIRSA-N 451.998 0.706 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(S(C)(=O)=O)CC2)n1CC[S@@](=O)C(C)(C)C 1611690195 FKPQLZKNLAQCNL-DBDZUICISA-N 483.682 0.449 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@@H]1CCOC1 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JCAE CN(C)CCOc1ccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC[C@H](C(N)=O)C2)cc1 1298086901 HAJQDBIWELJOMA-HKUYNNGSSA-N 455.563 0.920 0 10 JCAE COc1ccc(C)cc1CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(N)=O)C1 1299989887 CQJUFYVDMGCQGR-PKOBYXMFSA-N 492.602 0.482 0 10 JCAE CC(=O)N1CCN(c2nnc(Cc3csc(C)n3)n2CCS(=O)(=O)N(C)C)[C@H](C)C1 1301743501 TYNOUGCBDSRPRT-CYBMUJFWSA-N 455.610 0.582 0 10 JCAE CC(=O)N1CCN(CCn2c(-c3cccn3C)nnc2N2CCCC[C@@H](S(C)(=O)=O)C2)CC1 1301766313 FRCXKYIEESANGZ-LJQANCHMSA-N 477.635 0.851 0 10 JCAE CC(=O)Nc1ccc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(C(C)=O)CC2)cc1 1301775846 CGMJTASYOKACFB-HNNXBMFYSA-N 477.591 0.758 0 10 JCAE CC(C)N1CCC[C@@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCc3nn(C)c(=O)cc3C2)C1 1303843944 BYEORVDTOOEDHX-DLBZAZTESA-N 492.650 0.665 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](CNS(C)(=O)=O)C2)n1C[C@H]1CCCCS1 1303848451 ICXQJRUKPHQBLX-HRCADAONSA-N 494.709 0.940 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncccc3F)CC2)n1CCN1CCSCC1 1303861534 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464.596 0.503 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1ccc(C)cc1 1503716789 HYAHQFBRQDFZIC-IEBWSBKVSA-N 478.619 0.980 0 10 JCAE COc1cc(F)cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](S(C)(=O)=O)C2)c1 1504108571 ALIDVXPHOQAJMC-WBMJQRKESA-N 475.568 0.708 0 10 JCAE CS(=O)(=O)c1ccc(CCn2c([C@@H]3CCOC3)nnc2N2CCS(=O)(=O)CC2)cc1 1505120312 CSMYJFQQNJDTHM-MRXNPFEDSA-N 454.574 0.663 0 10 JCAE CC(=O)N1CCN(CCn2c(CC(C)(C)C)nnc2N2CCN(C(=O)C(=O)NC(C)C)CC2)CC1 1508277901 JEOIBNIFHRRORL-UHFFFAOYSA-N 490.653 0.204 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)CC[C@H]3C2)n1C[C@]1(N(C)C)CCSC1 1510217422 HISJBNKRPVRVRB-YZVOILCLSA-N 471.653 0.137 0 10 JCAE Cc1nnc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1511882161 FCFLPDWDQVVEDN-QGZVFWFLSA-N 480.566 0.735 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc(Cc2cccnc2)n1CCCN1CCC[C@@H]1C(=O)N(C)C 1511972130 BNTAKSFIKOLUQT-AZUAARDMSA-N 468.606 0.874 0 10 JCAE CC[C@H](Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1)N1CCCC1 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Cc1ccc(Cn2c(C(=O)NC(C)C)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)c(=O)n1C 1289655448 HSWHSNCIASXDMV-MRXNPFEDSA-N 450.565 0.485 0 10 JCAE C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(c3nnc(-c4ccc[nH]4)n3CCNS(C)(=O)=O)CC2)C1 1290988059 HNWBPXVRUDMKJK-HDICACEKSA-N 492.650 0.449 0 10 JCAE CCCNC(=O)Cn1c(N2CCC(N(C)S(C)(=O)=O)CC2)nnc1[C@@]1(OCC)CCOC1 1294916652 GXFDPOQCIPXJRM-HXUWFJFHSA-N 472.612 0.317 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1C[C@@H](C(C)C)N1CCOCC1 1297261035 FTPUOMRDMKOHAY-NRFANRHFSA-N 493.653 0.152 0 10 JCAE CN(Cc1ccc(F)cc1F)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1298312013 FTPPHQULHWMILI-FUHWJXTLSA-N 487.529 0.941 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccccc2Cl)nnc1N1CCN(CC(=O)NC2CC2)CC1 1299308032 HJYMIADOPQFVAU-UHFFFAOYSA-N 482.010 0.548 0 10 JCAE COC[C@@H]1CN(c2nnc(-c3ccccn3)n2C[C@H]2CCN(S(C)(=O)=O)C2)C[C@H](C)O1 1301372920 BZMFJWKOJMVGHO-ULQDDVLXSA-N 450.565 0.862 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCN2CCC[C@@H]2C(=O)N(C)C)CC1 1301699288 AKJLEZXWCWDGOM-RBUKOAKNSA-N 474.610 0.231 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc(Cn3nc(C)cc3C)n2CCCS(C)(=O)=O)C1 1301871062 DEOPUYGROJKPJD-GOSISDBHSA-N 451.597 0.927 0 10 JCAE CC(C)N(C)CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 1303263812 FXGKPZLIHWBWGY-RBUKOAKNSA-N 497.666 0.590 0 10 JCAE CC[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cnn(C)c2C)CCN1CCOC 1306389259 CYBOFHVJRAADJM-QAPCUYQASA-N 468.628 0.526 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(S(=O)(=O)c2cc(COC)ccc2OC)C1 1309460892 BNRQZONARRNSJT-INIZCTEOSA-N 450.579 0.903 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc(C(=O)N2CCCC2)n1C[C@H]1CCCCS1(=O)=O 1313822772 BAKWDINTQCBCCI-OAHLLOKOSA-N 461.610 0.352 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c(Cc3ccccn3)nnc2N2CCN(C(=O)COC)CC2)CC1 1313954760 CIXJZXYZYRVCIQ-NRFANRHFSA-N 484.649 0.833 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2cccnc2)nnc1N1CCC(C(=O)N2CCOCC2)CC1 1314555304 BGSYGBXRBJPZTF-UHFFFAOYSA-N 477.591 0.355 0 10 JCAE CN(C1CCN(c2nnc(-c3cnn(C)c3)n2CCNC(=O)C(C)(C)C)CC1)S(C)(=O)=O 1314703185 HUVLIHGWCGRYJL-UHFFFAOYSA-N 466.612 0.701 0 10 JCAE CN(CCN1CCOCC1)c1nnc([C@H]2CCC(=O)N2)n1CCS(=O)(=O)c1ccccc1 1314870444 FSZGXVTWPFDDRG-GOSISDBHSA-N 462.576 0.472 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(SC)CCOCC2)CCO1 1315010304 FGEQQIPEVYXKBI-LSDHHAIUSA-N 473.621 0.044 0 10 JCAE CNC(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@@H](C(=O)Nc2ccc(C)cn2)C1 1315046519 CSNJWZJEGUQGDW-CVEARBPZSA-N 454.535 0.924 0 10 JCAE COc1ccccc1Cc1nnc(N2CCC(OCC(N)=O)CC2)n1CC1(O)CCOCC1 1315624396 FYJYVEZHEBSSST-UHFFFAOYSA-N 459.547 0.890 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC2(O)CCOCC2)CC1 1359384530 AWQGGQXNNJZLBR-UHFFFAOYSA-N 463.560 0.559 0 10 JCAE CC(=O)N1CCN(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCS[C@H](C)C2)CC1 1359400878 ACNSRMHXYLUPEU-WBVHZDCISA-N 456.638 0.286 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(-c3ccc(C)o3)n2CCS(=O)(=O)N2CCSCC2)CCO1 1359446571 DUIYMNRGELNSSI-KRWDZBQOSA-N 498.631 0.566 0 10 JCAE CC(C)[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNS(C)(=O)=O)C1 1359730838 CHLGCECCSGXJCR-CVEARBPZSA-N 478.641 0.033 0 10 JCAE CC(C)N1CCC(O)(Cn2c(Cc3ccccn3)nnc2N(C)CCS(C)(=O)=O)CC1 1360136043 FZUXRPUKWQOTTI-UHFFFAOYSA-N 450.609 0.980 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](NC(=O)C(C)(C)C)C2)n1CCN1CCOC[C@@H]1C 1360694050 HIYHPNLGAXOENZ-OKZBNKHCSA-N 499.682 0.740 0 10 JCAE CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)CNc2ccc(S(N)(=O)=O)cc2F)C1 1442774838 FOBACBNRLOMKNI-CYBMUJFWSA-N 458.512 0.145 0 10 JCAE O=C(NCc1ccc(F)cc1)c1nccnc1C(=O)N[C@H]1CCN(CCN2CCOCC2)C1 1443807783 BXKPFBSCZJMKKF-IBGZPJMESA-N 456.522 0.682 0 10 JCAE COc1cc(OC)c(Cn2nccc2NC(=O)C2CCN(S(N)(=O)=O)CC2)c(OC)c1 1447519135 GWLNDAIDGVXLKN-UHFFFAOYSA-N 453.521 0.811 0 10 JCAE O=C(N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1)[C@H]1COCCN1CC(F)(F)F 1464947713 DXUSMVULBSQCDY-HZPDHXFCSA-N 458.485 0.661 0 10 JCAE O=C1CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(N4CCOC4=O)cc3)cc2)CCN1 1466319453 AMILETOOCHOQAM-UHFFFAOYSA-N 458.496 0.694 0 10 JCAE CS(=O)(=O)C1(CNC(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)CCCCC1 1468543291 FJWWEWKXAHYPJM-UHFFFAOYSA-N 452.581 0.562 0 10 JCAE O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N[C@@H]1CCOC[C@H]1O 1471699156 GXEVUGKFGZNPEO-IAGOWNOFSA-N 459.952 0.219 0 10 JCAE Cc1nc(C[C@@H]2CCCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CCC(=O)N(C)C)C2)no1 1492685306 FOGSEDSBRTUTNS-HIFRSBDPSA-N 468.584 0.517 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)CC1 1502311961 CAOJAXYOVYUOGI-KZNAEPCWSA-N 467.640 0.269 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@H]3CCOC3)nnc2N2CCC(NS(C)(=O)=O)CC2)CC1 1502313539 GJQMWNPPYYZXRT-MSOLQXFVSA-N 469.656 0.326 0 10 JCAE CCN1CCN([C@@H]2CCN(c3nnc([C@H]4CCOC4)n3CCS(=O)(=O)NC(C)C)C2)CC1 1502335286 FIMYHCPINFDQHL-RBUKOAKNSA-N 469.656 0.326 0 10 JCAE CNC(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)c2ccccc2C1 1503813893 GENJKLAEODSGIS-SFHVURJKSA-N 477.591 0.204 0 10 JCAE COc1ccc2c(c1)CN(c1nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n1CCS(C)(=O)=O)CC2 1504319036 FTZAGEQYMCUGBW-SFHVURJKSA-N 499.615 0.227 0 10 JCAE COCC[C@](C)(O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](CN2CCOCC2)C1 1504753754 CCLWDUCEBFHUSC-UEXGIBASSA-N 471.624 0.126 0 10 JCAE CS[C@H](C)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1 1505164210 GYTLJRIWRKJEOC-PBHICJAKSA-N 477.635 0.921 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c(-c3ccc[nH]3)nnc2N2CCN(C(=O)C(=O)NC(C)C)CC2)C1 1508213210 ZOTUPXIJLNQPKE-SFHVURJKSA-N 470.578 0.705 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H]3CCCOC3)n2CCNS(=O)(=O)Cc2ccon2)CC1 1508221489 LCKIWWRDHZOGMQ-QGZVFWFLSA-N 481.579 0.338 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc([C@H]4CCS(=O)(=O)C4)n3CCC(C)(C)O)C[C@@H]2C)CC1 1508229724 CKHHHDIDRSVQHY-YSIASYRMSA-N 496.678 0.720 0 10 JCAE CC(C)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCCC2)CC1 1509566596 HMOOWNPHUNTOJY-SFHVURJKSA-N 455.629 0.237 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@@H](C)c2ccccc2)n1CCS(=O)(=O)N(C)C 1510147119 BJCBDNRTWBAQIS-GJZGRUSLSA-N 458.610 0.977 0 10 JCAE CCc1nn(C)c(CC)c1Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(NS(C)(=O)=O)CC1 1513758998 HQGPDUFKMZAUIS-QGZVFWFLSA-N 478.623 0.654 0 10 JCAE CCCC(=O)N[C@@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(C)(=O)=O)C1 1514233983 ICGPOGJKLDJEQW-HUUCEWRRSA-N 461.610 0.110 0 10 JCAE CCN1CCN(CCCn2c(CNC(=O)c3cccs3)nnc2N2CC[C@@H](C(N)=O)C2)CC1 1515942012 AOPZFHCQHOSTHN-QGZVFWFLSA-N 474.635 0.609 0 10 JCAE CCO[C@@]1(c2nnc(N(C)Cc3ccc4c(c3)OCO4)n2CCNS(C)(=O)=O)CCOC1 1516140840 DZHJJTOYNFWBMA-FQEVSTJZSA-N 467.548 0.845 0 10 JCAE CCO[C@]1(c2nnc(N3CCOC(C)(C)[C@H]3C)n2CCN2CCCS2(=O)=O)CCOC1 1516222787 HWOOEHAYNCDRPV-OXQOHEQNSA-N 457.597 0.969 0 10 JCAE CN(C)S(=O)(=O)c1cccc(-c2nnc(N3CC[C@H](S(C)(=O)=O)C3)n2C[C@H]2CCCO2)c1 1517017707 HTNJGOPXRQWYCF-AEFFLSMTSA-N 483.616 0.998 0 10 JCAE CNC(=O)C(C)(C)Cn1c(CN2CCCC2=O)nnc1N1CCCN(Cc2noc(C)n2)CC1 1517441674 CDLMTPGSUOSVCG-UHFFFAOYSA-N 473.582 0.576 0 10 JCAE CNC(=O)CCn1c(Cc2cccnc2)nnc1N1CCN([C@H](C)C(=O)N2CCCC2)CC1 1517597119 HPETVGFTZWAZBI-GOSISDBHSA-N 454.579 0.533 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(Cc2cccc(F)c2)CC1 1517621727 BYPDSKCYAJVFDB-UHFFFAOYSA-N 479.582 0.525 0 10 JCAE COC(=O)N1CCC(Cn2c(C(=O)NC(C)C)nnc2N2CCN3C(=O)N(C)C[C@H]3C2)CC1 1517694781 CKTBRSFRZKCOQH-INIZCTEOSA-N 462.555 0.451 0 10 JCAE CO[C@]1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@@H](C(=O)NCC(F)(F)F)C2)CCOC1 1517925014 FTGWNDNJVPNFBU-XNJGSVPQSA-N 498.528 0.199 0 10 JCAE CC(C)Cc1nnc(N2CCC[C@H](n3cnc(C(N)=O)n3)C2)n1CCCN1CCC(O)CC1 1541460286 HMYZSBDVHKKVCZ-KRWDZBQOSA-N 459.599 0.855 0 10 JCAE CC(C)(C)OC(=O)N[C@H](Cc1ccccn1)C(=O)NCCN1CCN(S(C)(=O)=O)CC1 1542323603 HWZJEZQZNIOXOE-QGZVFWFLSA-N 455.581 0.211 0 10 JCAE COc1ccc(-c2cc(C(=O)N[C@@H](C)C(=O)N3CCS(=O)(=O)CC3)nn2C)cc1OC 1542852686 ICMXMUHWIVXYON-ZDUSSCGKSA-N 450.517 0.480 0 10 JCAE CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1([S@@](C)=O)CC1)[C@@H]1CCS(=O)(=O)C1 1547370156 FPJMHKSORVPZNB-QOHXFFFDSA-N 464.635 0.105 0 10 JCAE CCn1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCCC[C@@H](S(C)(=O)=O)C2)c1=O 1547624901 AIBYEZLHEIYIAI-ZWKOTPCHSA-N 497.643 0.814 0 10 JCAE CCOCc1nnc(N2CCN(Cc3nc(O)c4ccccc4n3)CC2)n1CC(=O)N(C)C 1548180272 GBMNKFOVTYQNGK-UHFFFAOYSA-N 454.535 0.874 0 10 JCAE CN(c1nnc(-c2ccc3c(c2)OCO3)n1CCCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1552915872 DNTWLPXDNPVDQW-AWEZNQCLSA-N 456.546 0.732 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(-c2cnccn2)n1Cc1cccc2c1OCCCO2 1554303612 BTHOABHJVBAWME-UHFFFAOYSA-N 459.532 0.930 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CC2(C)C)C1 1554427182 GCBGLEUEBDNDDP-OWCLPIDISA-N 454.597 0.620 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2ccccc2F)nnc1N(C)C[C@H]1CCN(C(C)=O)C1 1554508739 CPQOYNJNQLBASY-MRXNPFEDSA-N 452.556 0.862 0 10 JCAE COC[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(C(N)=O)c2)C1 1555369047 DHIPGWYMGOGBHU-AEFFLSMTSA-N 478.575 0.231 0 10 JCAE CS(=O)(=O)C1(Cn2c(C(=O)NCc3ccc(Cl)cc3)nnc2N2CCNC(=O)C2)CC1 1555791835 GEBLRFBFXAUAOZ-UHFFFAOYSA-N 466.951 0.375 0 10 JCAE CC(C)[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(CS(C)(=O)=O)CC2)CCO1 1611710781 FHXWTJQMRVPMHZ-HUUCEWRRSA-N 463.626 0.574 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CC1([S@@](C)=O)CC1 1612649959 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453.565 0.630 0 10 JCAE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)[C@H](CN)C1 703978499 AXJZPXBUBGOIKA-CQSZACIVSA-N 452.533 0.492 0 10 JCAE CCCC[C@H](NC(=O)[C@@H](C)NC(=O)C(C)(C)C)C(=O)N1CCN(CC(=O)NC2CC2)CC1 1135668557 GPPMDNNWHOVPMD-AEFFLSMTSA-N 451.612 0.635 0 10 JCAE C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)N1CCS(=O)(=O)CC1 1143813983 FHZJBBNCLKYVLX-HNNXBMFYSA-N 457.574 0.237 0 10 JCAE CCN1CCN(CCNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(C(C)C)cc2)CC1 1144292682 ANYFEUVQDMPEGO-CTNGQTDRSA-N 452.621 0.688 0 10 JCAE COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@@H](N2CCCC2=O)C1 1146316283 GUBNVTJXSGLGGX-MRXNPFEDSA-N 451.545 0.943 0 10 JCAE CC(=O)N1CCC(N(Cc2cncs2)C(=O)C(=O)c2cc(S(N)(=O)=O)cn2C)CC1 1159308613 INUDLZYZHUGZNE-UHFFFAOYSA-N 453.546 0.351 0 10 JCAE CCCCn1c(N)c(N(CCOC)C(=O)[C@H](C)N2CC[C@H](C)[S@@](=O)CC2)c(O)nc1=O 1169232150 CIEVSYNGFSLJIQ-JUJKSPDXSA-N 457.597 0.542 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCS(=O)(=O)C2)C1 1287072538 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CC(C)CC[C@@](C)(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1303013073 HROLFFYHKABBME-ABSDTBQOSA-N 491.680 0.838 0 10 JCAE C[C@H](CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1)c1ccccc1 1303682424 CYEUAXGVCQAVMX-QMHWCDLVSA-N 492.646 0.918 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(F)(F)F)[C@@H](C)C2)n1Cc1cnnn1C 1303864243 BBPXUXFVRBKWFM-RYUDHWBXSA-N 465.506 0.138 0 10 JCAE Cc1cc(C)n([C@H]2CCCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CC(=O)NCC(F)F)C2)n1 1304731501 CRERXIBZJYXCSW-CABCVRRESA-N 488.565 0.924 0 10 JCAE CC[C@H](C)NC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](C(=O)NC)C1 1305637076 DLUPNYDUERGPQN-HRCADAONSA-N 454.597 0.447 0 10 JCAE Cc1ccc([C@H](CNC(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)N2CCCC2)cc1 1311765494 GPYPNMNRXVORFF-IBGZPJMESA-N 455.563 0.804 0 10 JCAE CCO[C@@]1(c2nnc(N3CC(=O)N(C)C[C@H]3C)n2C[C@H]2CCCN2S(C)(=O)=O)CCOC1 1314096272 DGMQXOFCSDNIKT-QINHECLXSA-N 470.596 0.021 0 10 JCAE 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DEPFEHVQTSYRET-KRWDZBQOSA-N 473.607 0.696 0 10 JCAE C[C@H]1CN(C(C)(C)Cn2c(CN3CCCC3=O)nnc2N(C)CCS(C)(=O)=O)C[C@H](C)O1 1494098390 GRKGYDGGUIWASN-IRXDYDNUSA-N 470.640 0.769 0 10 JCAE CCc1ccccc1Cn1c(C(=O)NC(C)C)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1498029175 GVNDXCMYZBNWJT-UHFFFAOYSA-N 495.588 0.494 0 10 JCAE CCO[C@]1(c2nnc(N(C)[C@H]3CCS(=O)(=O)C3)n2Cc2cccc(OCC(N)=O)c2)CCOC1 1502621223 ICHGGGYCTMLCLO-HTAPYJJXSA-N 493.586 0.466 0 10 JCAE CC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccccc2CN2CC[C@@H](O)C2)CC1 1508229687 CFEPRTBOCMKLMD-OAQYLSRUSA-N 469.590 0.700 0 10 JCAE CC(C)(C)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCCO2)CC1 1508622105 HMIDJCGHAXRYQC-DLBZAZTESA-N 456.613 0.711 0 10 JCAE CC(C)OC[C@H]1CN(c2nnc([C@H]3COc4ccccc4O3)n2CCNS(C)(=O)=O)CCO1 1509845567 DBDSWIGWKJJHDA-VQIMIIECSA-N 481.575 0.970 0 10 JCAE Cc1cccc(C(=O)NCCn2c(-c3cnn(C)c3)nnc2N2CCN(S(C)(=O)=O)CC2)c1 1511059475 DFLBPXAVZUGNIF-UHFFFAOYSA-N 472.575 0.499 0 10 JCAE 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COc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1 20777664 FJBHVYQZNOXICH-UHFFFAOYSA-N 476.603 0.419 0 10 JCAE CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C 25668481 JSZMFYPHPTWSTF-KCTSRDHCSA-N 465.463 0.158 0 10 JCAE COc1ccc(C[C@H](NC(=O)[C@H]2C[C@H](NC(=O)NC(C)C)CN2C(=O)C=C(C)C)C(N)=O)cc1 33712332 UKTCUOUYJAPYCQ-YSIASYRMSA-N 473.574 0.851 0 10 JCAE biogenic Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C\C(=O)N1CCN(CC(=O)NC2CC2)CC1 96879247 AVUDSLVTNRZGIS-AWFCHZOYSA-N 469.995 0.641 0 10 JCAE C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCOCC3)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 247946519 ILLDUKKBPYKRRL-YXLXZWNESA-N 474.517 0.885 0 10 JCAE CS(=O)(=O)N1CCCN(C(=O)CN2CCCC2=O)CCNC(=O)C[C@@H]1c1ccccc1 257180734 LMUPEQHWEUUVQW-GOSISDBHSA-N 450.561 0.350 0 10 JCAE CCN(CCCNC(=O)C(=O)Nc1ccc(S(=O)(=O)C[C@@H]2CCCO2)cc1)S(C)(=O)=O 521333045 ZTVOGLUZAFPFMM-INIZCTEOSA-N 475.589 0.366 0 10 JCAE CN1CCN(c2ccc(N3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)nn2)CC1 585472540 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CNC(=O)[C@@H]1CN(c2nnc([C@@H](C)Oc3ccccc3F)n2CCNC(=O)c2cc[nH]n2)CCO1 1299127557 GWVZMCNYYZTWTR-KDOFPFPSSA-N 486.508 0.662 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3cc(OC)cc(OC)c3)n2C[C@](C)(O)CCOC)CCO1 1299130831 AQQXUEHOWSVUNT-PGRDOPGGSA-N 463.535 0.701 0 10 JCAE CO[C@@]1(Cn2c(CNC(=O)c3cccs3)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)CCOC1 1299816821 CYPRLVBJYFCYBO-MGPUTAFESA-N 498.631 0.545 0 10 JCAE COCC[C@@](C)(O)Cn1c(-c2cnn(-c3ccccc3)c2)nnc1N1CCN(S(C)(=O)=O)CC1 1301447577 AZWQKSTVVZZVKN-JOCHJYFZSA-N 489.602 1.000 0 10 JCAE CC(=O)N1CCN(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CCCN(CC(F)(F)F)CC2)CC1 1301766078 CBEQANQAXCYIHR-KRWDZBQOSA-N 486.543 0.468 0 10 JCAE CC(=O)Nc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC[C@H](NC(C)=O)C2)cc1 1301778190 AKRJJZPQTQAGSZ-LIRRHRJNSA-N 477.591 1.000 0 10 JCAE CC(C)C(=O)NCCn1c(CCc2ccccc2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1302470001 FFLQKUNTQWRDKL-UHFFFAOYSA-N 480.577 0.171 0 10 JCAE Cc1csc(CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCS(=O)(=O)C2)c1 1304626641 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COCCCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2c(N3CCN(C(C)=O)CC3)ncnc21 1873557897 ZXDOLTYMNJKSSU-UHFFFAOYSA-N 471.562 0.441 0 10 JCAE COc1ccc(Cl)cc1N1C[C@@H](C(=O)N2CCN(CC(=O)N3CCN(C)CC3)CC2)CC1=O 1873790109 UILVYIWRFUYABY-KRWDZBQOSA-N 477.993 0.620 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](O)CN1S(=O)(=O)CCN1C(=O)c2ccccc2C1=O 1887156021 SEMJSRWEGRYYBK-KBPBESRZSA-N 453.517 0.572 0 10 JCAE CN(c1nc(N2CCOCC2)nc(N2CCc3ccccc32)n1)C1CCC(NS(N)(=O)=O)CC1 1887579152 NIBQPNOGYCEXEF-UHFFFAOYSA-N 488.618 0.943 0 10 JCAE COc1ccc(CN2C(=O)CCC[C@@H]2C(=O)NCc2nc(OC)nc(N3CCOCC3)n2)cc1 1889515903 WZTDSFOBSUMUHG-GOSISDBHSA-N 470.530 0.923 0 10 JCAE COc1nc(CNC(=O)[C@@H]2SCC(=O)N(C3CC3)[C@@H]2c2cccnc2)nc(N2CCOCC2)n1 1890278146 KYAGCVHVBSDWHI-RTBURBONSA-N 485.570 0.576 0 10 JCAE CN1C(=O)N[C@@H](CC2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)C1=O 1891069350 UYJYGDBKLWWUQJ-WBVHZDCISA-N 456.499 0.990 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NC[C@H](O)Cn2ccccc2=O)cc1 1891881307 NMZROBOURBQGJJ-ICSRJNTNSA-N 476.555 0.527 0 10 JCAE CCn1c(=O)c2cc(S(=O)(=O)N3CC[C@H](C(=O)N4CCOCC4)C3)ccc2n(CC)c1=O 1891885584 IXGSNBVWGFXZHE-HNNXBMFYSA-N 464.544 0.072 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@@H]1C(=O)Nc1cnc(I)cn1 2022806736 KSKKVZVPIOJWMP-WHGOUJPWSA-N 450.233 0.361 0 10 JCAE CC(C)(C)OC(=O)NC[C@H](O)C(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H]2CS(=O)(=O)C[C@H]21 2022810924 ASGIAVDNIHNKIF-MCIONIFRSA-N 463.553 0.117 0 10 JCAE CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)CC(=O)N1CCN(C[C@@H](O)CO)CC1 2060166238 VMXOBCLZHFBENS-VQTJNVASSA-N 451.564 0.984 0 10 JCAE Cn1ncc(C(=O)N=c2nc(CNC(=O)OC(C)(C)C)[nH]n2C)c1I 2063203946 KSXGUQXTBNZMMN-UHFFFAOYSA-N 461.264 0.852 0 10 JCAE CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)[C@@]1(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1O 2076780128 BBSQXCYAOPDBDX-TYTKBFJVSA-N 459.540 0.470 0 10 JCAE CC(C)(C)OC(=O)N[C@H](C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O)C1CS(=O)(=O)C1 2076833720 CXYKMACOABXVLU-CFVMTHIKSA-N 477.580 0.268 0 10 JCAE CN1CCN(C(=O)[C@@](C)(NC(=O)OC(C)(C)C)C(C)(C)O)[C@@H](CNC(=O)C(F)(F)F)C1 2080858640 PWHBXQOGDHEQRQ-KPZWWZAWSA-N 454.490 0.862 0 10 JCAE Cn1cc([C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)nn1 2124039875 UPCYSQDLGVYRHA-ZIAGYGMSSA-N 468.511 0.913 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H]1C(=O)N[C@@H]1CN(Cc2ccccc2)[C@]2(CCOC2)C1 2136168891 DCCPMEYYMMASED-BPJSAFFHSA-N 461.559 0.877 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H]1CN(C(=O)[C@@H]2[C@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)CCCO1 2136259175 PZZBMZBELWCZAV-LTIDMASMSA-N 473.567 0.860 0 10 JCAE Cn1nnc(Br)c1S(=O)(=O)N1C[C@H]2CCO[C@@]2(CNC(=O)OC(C)(C)C)C1 2175169724 BLANSMQRQRMOJW-BMIGLBTASA-N 466.358 0.882 0 10 JCAE CC(C)(C)OC(=O)NCC1(Oc2ncnc(I)c2N)CS(=O)(=O)C1 2248072239 OCAKYJXDTKZKFR-UHFFFAOYSA-N 470.289 0.734 0 10 JCAE O=C(N[C@H](CS(=O)(=O)NC[C@@]1(O)CCN(Cc2ccccc2)C1)C(=O)O)OCc1ccccc1 2249459457 BYFZVQBUJDWGLF-OFNKIYASSA-N 491.566 0.922 0 10 JCAE CC(C)(C)OC(=O)NCC[C@H](O)C(=O)NC[C@H]1COCC2(CN(C(=O)OC(C)(C)C)C2)O1 2253540580 HSTGHUGGFSJVIF-GJZGRUSLSA-N 459.540 0.783 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CO)C(=O)NC[C@@]12COCCN1CCN(C(=O)OC(C)(C)C)C2 2259879599 FNRVJSOVYVXDLS-QVKFZJNVSA-N 458.556 0.310 0 10 JCAE COC(=O)[C@H](CS(=O)(=O)N1CCSC[C@@H]1S(C)(=O)=O)NC(=O)OCc1ccccc1 2286042198 UCULZYCOJXLZBM-GJZGRUSLSA-N 480.586 0.204 0 10 JCAE CC(C)[S@](=O)(=NS(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O)[C@H]1CCNC1 2286048805 LHLXKZFXDTVMTJ-BODSMFSISA-N 461.562 0.934 0 10 JCAE CN(Cc1ccccc1)C[C@H](NC(=O)[C@@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)C(=O)O 2299079607 QUDZDIIHWMPDCF-JKSUJKDBSA-N 457.549 0.626 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H]2OC[C@@H](NC(=O)[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)[C@H]2C1 2311680991 FUEPVLPNMRZQSG-LGFJLYTPSA-N 457.524 0.078 0 10 JCAE C[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CCN1C(=O)[C@H]1[C@@H](O)[C@@H](O)CCN1C(=O)OC(C)(C)C 2311691037 VZKLFXLNNJSDHE-HTOAHKCRSA-N 453.458 0.776 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)NC[C@@H]1C[C@@H]2COC[C@@H]2N1C(=O)OC(C)(C)C 2320915124 XFHZGBHISOUOHL-ILXRZTDVSA-N 459.540 0.375 0 10 JCAE COC[C@@]1(NC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)C1 2332882745 ZRMJTVSGOLRMAB-FENNVDPPSA-N 473.567 0.860 0 10 JCAE CC(C)(C)OC(=O)N[C@]1(CCC(=O)NC[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CCOC1 2333600423 CZXAPSLIVSPEAX-QMMIURJYSA-N 473.567 0.908 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CCO[C@@H](CC(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2333600513 FGMDFFHAXMYAOV-MAPUTHEBSA-N 473.567 0.906 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@@](O)(CCNC(=O)[C@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)C1 2333857800 ABYISLSJBXNXCU-CPBBTPEFSA-N 473.567 0.596 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(NC(=O)[C@@]3(O)CCN(C(=O)OC(C)(C)C)C[C@@H]3O)CO[C@@H]1C2 2334245925 BASOCTYSTIVOEP-DJTPWJCASA-N 471.551 0.660 0 10 JCAE CCOC[C@@](CNC(=O)OC(C)(C)C)(NC[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)C(=O)O 2349828827 MZNNZLYTMKXFJO-VWEBPMOJSA-N 477.555 0.302 0 10 JCAE CS(=O)(=O)[C@@H]1CNC[C@H]1NS(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O 2364301876 DDZOASDSNWNQFW-IAGOWNOFSA-N 457.574 0.147 0 10 JCAE CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)Cn2nc(O)c3ccccc3c2=O)cc1 3365937 XXBCXCPXOPSOSQ-UHFFFAOYSA-N 460.468 0.534 0 10 JCAE COc1cccc(N2C(=O)CN(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 11984259 WOFOHJFKIQPNJU-UXHICEINSA-N 479.580 0.400 0 10 JCAE CCOC(=O)[C@H]1CCCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1 20279654 QZVTXUCNXKYWJF-INIZCTEOSA-N 495.554 0.235 0 10 JCAE CCOC(=O)N1CCC(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)CC1 23798840 QVGVJNSVGNKNIO-QGZVFWFLSA-N 465.528 0.823 0 10 JCAE CSCC[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O 103317892 BNRNLMADYYTCTK-XUVXKRRUSA-N 458.584 0.713 0 10 JCAE NC(=O)CN1C(=O)C(=c2sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)c2ccccc21 254569421 OUBIDVWMKZTVAN-HNNXBMFYSA-N 461.459 0.413 0 10 JCAE COc1cc(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)c(O)c3c2=O)ccc1O 257632802 XVNKSNSGLVWSFS-GWIPIKLZSA-N 492.433 0.067 0 10 JCAE Cc1nnc(CS(=O)(=O)[C@@H]2CCN(C(=O)CCNS(=O)(=O)c3c(F)cccc3F)C2)o1 585327924 MLFRQQINPCUOLX-GFCCVEGCSA-N 478.499 0.541 0 10 JCAE Cc1noc(CS(=O)(=O)[C@H]2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)C2)n1 585330926 WOCLFOVDBZSYAU-HNNXBMFYSA-N 466.541 0.591 0 10 JCAE CN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)ncn2)CC1 585481076 DEZZRCZNLJQWRR-UHFFFAOYSA-N 474.587 0.901 0 10 JCAE CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)C(=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 587980630 BGTDYMANACLXSO-IFMALSPDSA-N 499.612 0.852 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(CC(=O)Nc2cccc(S(C)(=O)=O)c2)CC1 727831947 IKGPYWZHXQDNGD-UHFFFAOYSA-N 466.585 0.759 0 10 JCAE C[C@H](OC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 729592396 VDNIHTQYRDROIV-ZFWWWQNUSA-N 466.537 0.926 0 10 JCAE Cc1cc(C)n(CC(=O)OCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 753931652 RWJPASWFELASPP-UHFFFAOYSA-N 450.517 0.380 0 10 JCAE COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)CCCN1C(=O)CCC1=O 915556521 BAYYXUNIGDERMV-CYBMUJFWSA-N 469.516 0.745 0 10 JCAE CCS(=O)(=O)c1cccc(S(=O)(=O)NCCS(=O)(=O)NC[C@@H]2CCCCO2)c1 1209746044 GFIURWYRIHKOQD-AWEZNQCLSA-N 454.592 0.247 0 10 JCAE COC(=O)c1cnn(C)c1NC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 1218351437 FDQCKRGUMZHPRB-UHFFFAOYSA-N 451.505 0.690 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc([C@H]4CCCO4)n3CCNC(=O)C(C)C)C[C@H]2C)CC1 1286887878 VFAXBARBQVYQTF-YZGWKJHDSA-N 461.611 0.891 0 10 JCAE CC(C)CN1CCO[C@@H](Cn2c(CN3CCCC3=O)nnc2N(C)CC(=O)N2CCOCC2)C1 1287787947 GYUHXOMXKGSREC-LJQANCHMSA-N 477.610 0.052 0 10 JCAE CC(C)OCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)N2CCCC2)CC1 1288400973 CEPGEJVLBOUOQB-GOSISDBHSA-N 499.638 0.374 0 10 JCAE C[C@@H]1OCC[C@@]1(O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1291320999 DHLXHHUZTHPOMD-DKICVRJWSA-N 484.600 0.512 0 10 JCAE CCc1nnc(N2CCN(C(=O)N3CCCCC3)CC2)n1CCS(=O)(=O)N1CCSCC1 1293085773 IAIPXLJYDCPJDF-UHFFFAOYSA-N 485.680 0.947 0 10 JCAE CCC[C@@](C)(O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(c2ccc(C(N)=O)cn2)CC1 1293796455 DLBQVOJCPOGBBU-HSZRJFAPSA-N 470.578 0.886 0 10 JCAE CCCNC(=O)CCn1c(-c2cnccn2)nnc1N1CCC(N(CC)S(C)(=O)=O)CC1 1294850349 CZSMDPHPXQCXOM-UHFFFAOYSA-N 464.596 0.902 0 10 JCAE CCN(C)C(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)c2ccc(C)s2)CC1 1295072289 DGOLMZHXQWRVPS-MRXNPFEDSA-N 494.643 0.991 0 10 JCAE CCOC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2CC2(C(N)=O)CCOCC2)CC1 1296360427 CKNQYZAKWCLPBS-UHFFFAOYSA-N 463.539 0.075 0 10 JCAE CCOCc1nnc(N2CCN(c3cnn(C)c3)C(=O)C2)n1CCCN1CCC[C@H]1C(=O)N(C)C 1297280983 AXHCRPJXSALKEN-IBGZPJMESA-N 487.609 0.344 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc(-c2cccn2C)n1CC1(S(C)(=O)=O)CCC1 1298198133 FJUMYRCTSQAJQN-UHFFFAOYSA-N 450.565 0.546 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CC2(SC)CCN(C)CC2)CCO1 1299140097 HUDPIDXTIPBGRR-CABCVRRESA-N 451.597 0.008 0 10 JCAE CO[C@H](C)c1nc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCN(S(C)(=O)=O)CC2)cs1 1299522293 CJPGRAXTAKKRJE-TZMCWYRMSA-N 469.593 0.523 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(-c4cnn(C)c4)n3CC(=O)N(C)C)C[C@@H]2C)CC1 1301708558 OQUGGTKTCOXLAN-LPHOPBHVSA-N 457.583 0.146 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccc(CN(C)C)c2)CCO1 1301892548 DIXYJKBNPORYQM-OXQOHEQNSA-N 493.634 0.340 0 10 JCAE CS(=O)(=O)[C@@H]1CCCCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCCCS2(=O)=O)C1 1302427370 HLMUMRJURCTOSP-BZUAXINKSA-N 473.621 0.600 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(C(N)=O)(c3ccccc3)CC2)n1C[C@@]1(O)CCO[C@H]1C 1303358365 DIMCUKPUEWMKJJ-XDHUDOTRSA-N 470.574 0.980 0 10 JCAE CC(C)NC(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC([C@@H]2CCCO2)CC1 1303429468 GYFVMIFILSUHQB-OALUTQOASA-N 498.650 0.921 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc(-c3cccnc3)n2CCCS(C)(=O)=O)CC1 1305643739 DYYZJUITZKTNFG-QGZVFWFLSA-N 463.608 0.812 0 10 JCAE CCc1nc(C)c(Cn2c([C@H]3CCC(=O)N3)nnc2N(C)C2CCN(S(C)(=O)=O)CC2)o1 1306007841 AXBAHLKXYPHKMZ-OAHLLOKOSA-N 465.580 0.997 0 10 JCAE CC(=O)NC[C@@H]1CN(C(=O)NC[C@@H](Cc2cccc(F)c2)C(=O)N2CCOCC2)CCO1 1312642506 DBEZVLMTGWZMDP-UYAOXDASSA-N 450.511 0.390 0 10 JCAE CCn1cc(CNC(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nn1 1312981435 FCMNMXKGJZKGKQ-UHFFFAOYSA-N 450.521 0.675 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCc3ccccc32)C1 1314966209 HVBHBSAUMOZRBJ-RTOPAQNCSA-N 476.603 0.685 0 10 JCAE COC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cnccc2OC)CC1 1315117094 COAUFZGDCIMIEJ-ZDUSSCGKSA-N 453.525 0.229 0 10 JCAE COC(=O)c1cccn(CC(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c1=O 1357181805 CVPSMGQOIXDMCB-UHFFFAOYSA-N 459.484 0.044 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@H](NC(=O)NC3CC3)C2)n1CCS(=O)(=O)c1ccccc1 1360209821 GVTVCBYPLWIIRD-KRWDZBQOSA-N 489.602 0.931 0 10 JCAE CC(C)OC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@](C)(O)C2CC2)CCO1 1360371518 FENDJIGUFJSECW-UEXGIBASSA-N 487.623 0.402 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(c2nnc(Cc3ccccn3)n2CC(C)(C)O)CC1 1360414352 FIIBLOQRCYBZDA-UHFFFAOYSA-N 466.608 0.912 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2C[C@H](C)[C@H]3CCCC[C@@H]32)n1CCN1CCCS1(=O)=O 1360666077 DZDDEKBSDIYHHH-NXOAAHMSSA-N 474.653 0.939 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@]3(CCOC3)C2)n1CCN(C)CC(F)(F)F 1360688214 HINWGFOQOPYFRE-CJNGLKHVSA-N 454.519 0.999 0 10 JCAE CN(CC(C)(C)CN1CCOCC1)C(=O)Cn1cnc2c(c(Br)nn2C)c1=O 1446625386 CCGYPHFYVMNIOP-UHFFFAOYSA-N 455.357 0.709 0 10 JCAE COC(=O)C1(O)CCN(C(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(C(C)C)cc2)CC1 1466123645 GCSHXQBCSHCZHD-SJLPKXTDSA-N 454.545 0.460 0 10 JCAE CCc1ccc(C(=O)N2CC[C@H](NC(=O)NC3CC3)C2)cc1S(=O)(=O)N1CCOCC1 1466689232 GZQUQAJWDVFRES-SFHVURJKSA-N 450.561 0.946 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)C3(S(C)(=O)=O)CC3)CC2)cc1 1470118278 SGICMAQPOOVWGU-HNNXBMFYSA-N 457.574 0.871 0 10 JCAE Cc1cnn(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C[C@H]3CCCO3)CC2)c1 1492623335 AIRTVGYTUHQGAL-QZTJIDSGSA-N 466.612 0.394 0 10 JCAE CCCOc1ncccc1Cn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1501283081 GZCFDNZNXGTHOP-IRXDYDNUSA-N 477.591 0.979 0 10 JCAE CN(C)S(=O)(=O)CCn1c(-c2cccn2C)nnc1N1CCN(C(=O)NC(C)(C)C)CC1 1503406243 GSSDZUNOYKMAPA-UHFFFAOYSA-N 466.612 0.805 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCN2CCSCC2)CC1 1503782308 AXFSGFVJTCOJKQ-OAHLLOKOSA-N 473.669 0.290 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](C)c2nccs2)CC1 1504537260 AJYNDHFPEHLSJH-KGLIPLIRSA-N 485.636 0.880 0 10 JCAE CS[C@H](C)Cn1c(C(=O)NC(C)C)nnc1N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1 1505157640 CRDHEVMIILVPLX-CQSZACIVSA-N 484.652 0.721 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc(Cn3nc(C)cc3C)n2CCS(=O)(=O)N(C)C)CC1 1508181009 DURLXVQJDWAVQZ-UHFFFAOYSA-N 466.612 0.478 0 10 JCAE CC(C)(C)C(=O)NC[C@@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNS(C)(=O)=O)C1 1508451490 HQTXMMWKKLEYFP-GJZGRUSLSA-N 469.612 0.157 0 10 JCAE CC(C)C[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1)N(C)C 1509120945 GZUPZDVILBGKQZ-OKZBNKHCSA-N 490.696 0.627 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(=O)N3CCCC3)CC2)n1C[C@H](C1CC1)N(C)C 1509683420 FNHCGBBWFSYBEW-LJQANCHMSA-N 460.627 0.501 0 10 JCAE CC(C)C(=O)N1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)CN2CCOCC2)CC1 1510106016 GDLGZFSBFAPQCB-MOPGFXCFSA-N 499.682 0.551 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ccc(C(N)=O)cc3)CC2)n1CCc1ccncc1 1510216697 DAGORPYHMAYZEF-KRWDZBQOSA-N 498.613 0.952 0 10 JCAE Cc1cccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@H](S(C)(=O)=O)C2)c1 1511175259 FCVGYVLXHILQTR-ROUUACIJSA-N 483.616 0.591 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2C[C@@H](C)O[C@]3(CCCOC3)C2)n1CCC1(O)CCOCC1 1512385076 COKZNLLRHXARDI-LLGFUMIMSA-N 487.623 0.594 0 10 JCAE CN(C)C(=O)[C@H]1CCCN1CCCn1c(-c2cnn(C)c2)nnc1N1CCC(S(C)(=O)=O)CC1 1516945735 DIFNQDDLQDKBNS-LJQANCHMSA-N 492.650 0.635 0 10 JCAE CN(CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)N(C)C)CC1)Cc1ccccc1 1517324501 CAXMDFIRVNQQMG-HXUWFJFHSA-N 468.606 0.571 0 10 JCAE CS(=O)(=O)NC[C@@H]1CCCN(c2nnc(-c3ccc[nH]3)n2CCCN2CCOC2=O)C1 1519577750 DOEVNRQQFOPVDC-HNNXBMFYSA-N 451.553 0.881 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc(CNC(=O)c3cccs3)n2C[C@H]2CCC(=O)N2)C1 1540947673 SLLOVQPLBWFHBP-HZPDHXFCSA-N 459.576 0.853 0 10 JCAE CC(C)Oc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N(C)C[C@H]2C)cn1 1541735673 BYKFWOFQWRORGM-CABCVRRESA-N 465.580 0.786 0 10 JCAE Cc1cnn([C@H]2CCCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CCCN3CCOCC3)C2)c1 1542819047 FZOHLOVBRMPCBL-MOPGFXCFSA-N 480.639 0.957 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCO[C@@H]3C[C@H](N(C)C)CC[C@H]32)cc1 1545943420 DIJYBVMQIJWQOO-BHIYHBOVSA-N 453.561 0.852 0 10 JCAE CCCNC(=O)Cn1c(-c2cnn(-c3ccccc3)c2)nnc1N(C)CC(=O)N1CCOCC1 1547252586 BIKXQNVANUULGH-UHFFFAOYSA-N 466.546 0.952 0 10 JCAE CCO[C@]1(c2nnc(N3CCN([C@@H](C)C(=O)N4CCCC4)CC3)n2CCOC)CCOC1 1547912397 DEEGAZKDAWCRPZ-PGRDOPGGSA-N 450.584 0.710 0 10 JCAE CCO[C@]1(c2nnc(N3CCN4C(=O)OC[C@@H]4C3)n2CCCN(C)S(=O)(=O)CC)CCOC1 1547915374 CHMKIYOFADMRHC-OXJNMPFZSA-N 486.595 0.243 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCC(=O)NC2CC2)CC1 1548331069 BFJOSWHNEPCBFD-INIZCTEOSA-N 467.596 0.196 0 10 JCAE COC(=O)N1CCN(c2nnc(Cn3nc(C)cc3C)n2CCN2CCN(C(C)=O)CC2)CC1 1554563743 AMBULPTYVXJZQM-UHFFFAOYSA-N 473.582 0.192 0 10 JCAE COC[C@@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](NC(=O)OC(C)(C)C)C1)OC 1555255606 HRGIVKVUGIKHHB-BZUAXINKSA-N 473.596 0.945 0 10 JCAE COc1ccccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)N1CC[C@H]2COC(=O)N[C@@H]2C1 1557361827 BRCJXBIGCSWOLS-NUEKZKHPSA-N 453.517 0.185 0 10 JCAE CNS(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)CC1 1568985476 BLIHMXVVUJTXFF-UHFFFAOYSA-N 454.549 0.164 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4cccc(C)n4)n3CC(=O)N(C)C)C[C@@H]2C)CC1 1596267898 NWEZFNIMJDPYAE-JXFKEZNVSA-N 454.579 0.726 0 10 JCAE C[C@@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(C(=O)N2CCCC2)n1CCC(=O)N1CCOCC1 1596857079 HAGCKYJJULAPJA-HOTGVXAUSA-N 470.596 0.021 0 10 JCAE CC(C)(C)OC(=O)NC[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)NCC2CC2)CCO1 1597564188 BFVBMWUGIVCKNO-JKSUJKDBSA-N 477.566 0.485 0 10 JCAE CC(C)C(=O)NCCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCC=CO1 1598100829 GOZWTNFNMGEDKO-IRXDYDNUSA-N 470.596 0.512 0 10 JCAE CC(C)CN1CCN(c2nnc(C(=O)Nc3ccccn3)n2Cc2ncn(C)n2)[C@H](C)C1=O 1607464727 GJRANAPRSWRDNS-OAHLLOKOSA-N 452.523 0.795 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](Cn3cccn3)C2)n1C[C@]1(C)CCCO1 1611713292 HPGRJDGZUQNWRO-FCEWJHQRSA-N 453.569 0.559 0 10 JCAE Cc1cccc(CN(C)c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCS(=O)(=O)C2)c1 1611937180 BJBLNWBFSNYZOM-KXBFYZLASA-N 471.605 0.383 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCC[C@@H](S(C)(=O)=O)C2)n1CC(=O)NCC1CC1 1613573768 AKRTWLBZAKORAS-MRXNPFEDSA-N 454.597 0.736 0 10 JCAE COC(=O)c1cc(NC(=O)CN2CCCC[C@H]2CCNS(C)(=O)=O)cc(C(=O)OC)c1 1615200580 DZSFXDJHXJVOCY-KRWDZBQOSA-N 455.533 0.992 0 10 JCAE CCNC(=O)N1CCN(c2nnc(C(=O)NC(CC)CC)n2C[C@]2(OC)CCOC2)CC1 1615952332 AUHUFGYCDDVMHP-OAQYLSRUSA-N 451.572 0.854 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(C(=O)N4CCOCC4)CC3)n2CCNC(=O)C(C)C)CCOC1 1616184653 BMEWZYHKKMLCLO-XMMPIXPASA-N 492.621 0.778 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCS[C@@H](C)C1 1617348443 GWMFRBJUSATLLW-LSDHHAIUSA-N 465.667 0.794 0 10 JCAE CN(CCN1CCOC(C)(C)C1)c1nnc(CN2CCCC2=O)n1CC1(S(C)(=O)=O)CCC1 1618298039 HIWXFXWXAKPTIT-UHFFFAOYSA-N 482.651 0.915 0 10 JCAE CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)N(CCO)C2CCOCC2)c1 1623269312 FSZKWWPJLIWQFR-UHFFFAOYSA-N 456.565 0.779 0 10 JCAE COc1ccc(CC(=O)Nn2cc(Br)cn2)cc1S(=O)(=O)N1CCOCC1 1623647852 IEIDNXRPPGNQGW-UHFFFAOYSA-N 459.322 0.988 0 10 JCAE O=C(CNS(=O)(=O)c1cccnc1)NCC1CCN(S(=O)(=O)c2ccccc2)CC1 1625967002 DNDXYTJROVYQSD-UHFFFAOYSA-N 452.558 0.577 0 10 JCAE COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 1627262378 AYRBWFHLBGHCMH-FZMZJTMJSA-N 459.318 0.601 0 10 JCAE CN(C)S(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 1632247854 GHGGJYUSBZMNMD-UHFFFAOYSA-N 459.377 0.222 0 10 JCAE C[C@@](O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1 1633631174 FWPJVHUECMRBIS-GOSISDBHSA-N 457.409 0.312 0 10 JCAE CNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)CC1 1635328674 BUZDQZGHYPWFLZ-UHFFFAOYSA-N 456.546 0.289 0 10 JCAE COc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)NCc1cc2n(n1)CCCO2 1638095064 GSQDTVXODQJGBM-INIZCTEOSA-N 450.517 0.524 0 10 JCAE CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1C[C@@H](CO)c2ccccc21 1641232672 GLLNXVWQBTWMED-YJBOKZPZSA-N 452.554 0.891 0 10 JCAE CCN(C[C@@H]1CCOC1)C(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1648507082 HZEZZFSYKAEVEX-HNNXBMFYSA-N 459.590 0.620 0 10 JCAE CNC(=O)[C@@H]1CN(CC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)CCO1 1654109376 HPBIQIVGGGHBSG-IBGZPJMESA-N 450.561 0.197 0 10 JCAE CN1CCN(C(=O)N[C@H]2CCN(CCN3CCOCC3)C2)[C@H](CNC(=O)OC(C)(C)C)C1 1677377357 IAPYVRGVHPJOEN-RBUKOAKNSA-N 454.616 0.243 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCCN(CC(C)C)C2)CC1 1690832182 APSWKRBCRNSFTN-PKOBYXMFSA-N 469.656 0.925 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCS(=O)(=O)CC2)n1CCS(=O)(=O)c1ccccc1 1692544784 GWTYKBDIUJLTTQ-UHFFFAOYSA-N 455.562 0.125 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3nnc([C@H]4CCS(=O)(=O)C4)n3CC(C)C)CC2)cn1C 1693372349 GDPMBAPAMIRMOP-INIZCTEOSA-N 485.636 0.389 0 10 JCAE Cc1nnc(N2CCN(C(=O)NC(C)(C)C)CC2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1693506723 BPEUHPYKZDLYOY-UHFFFAOYSA-N 456.551 0.480 0 10 JCAE CC1CCN(CCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCN(C(C)C)CC2)CC1 1693739805 DQDYMBGPTDCVCK-HXUWFJFHSA-N 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496.597 0.991 0 10 JCAE COCCNC(=O)COc1cn(CCN2CCOCC2)c(CN2C[C@@H](C)C[C@H](C)C2)cc1=O 1870519760 GMUCNPUJWTWQBU-PMACEKPBSA-N 464.607 0.800 0 10 JCAE CC(=O)NCCn1cc(OCC(=O)NCCc2ccccc2)c(=O)cc1CN1CCOCC1 1870522389 AQFSCMXQSPTQCU-UHFFFAOYSA-N 456.543 0.554 0 10 JCAE CCOCCCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CN(CCO)CCO 1870549642 HGOMBASXOREMEO-FQEVSTJZSA-N 469.579 0.078 0 10 JCAE CN(C[C@H]1CCCO1)C(=O)COc1cn(Cc2ccccn2)c(CN2CCN(CCO)CC2)cc1=O 1870549724 LHFCVQGUAOBFQU-HSZRJFAPSA-N 499.612 0.418 0 10 JCAE CN1CCN(Cc2cc(=O)c(OCC(=O)N3CCOCC3)cn2Cc2ccc(O)cc2)CC1 1870582440 GUGHTGWPJZZSOC-UHFFFAOYSA-N 456.543 0.587 0 10 JCAE O=C(COc1cn(CCCO)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)N1CCOCC1 1870583539 KIFMYQDDGPJEIK-UHFFFAOYSA-N 488.560 0.930 0 10 JCAE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)N3CCOCC3)cn2CCCCCCO)CC1 1870583757 ZJXMAHOKLHYIMD-UHFFFAOYSA-N 478.590 0.303 0 10 JCAE CCOC(=O)N1CCN(C(=O)Cc2nonc2OCCN2C(=O)c3ccccc3C2=O)CC1 1872637918 GIQWZTWEKMAHOY-UHFFFAOYSA-N 457.443 0.588 0 10 JCAE Cc1ccc(S(=O)(=O)NCC(=O)NCCC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 1873774358 SWTNRIAOVKXGOI-ZWKOTPCHSA-N 472.567 0.587 0 10 JCAE O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 1889612357 VVMDFKDMZIHORA-UHFFFAOYSA-N 450.499 0.929 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](C(=O)N[C@]1(C(=O)O)CCN(Cc2ccccc2)C1)C1CS(=O)(=O)C1 1890695669 NHCSNWUAWNNWFI-VGOFRKELSA-N 481.571 0.770 0 10 JCAE Cc1cnc2n(c1=O)C[C@@H](C(=O)N1CCN(c3ccc(N4CCOCC4)nn3)CC1)CS2 1890768051 DVTIRKZQPBWBHN-MRXNPFEDSA-N 457.560 0.249 0 10 JCAE Cn1nccc1-c1cncc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)C4CC4)C3)CC2)n1 1891912023 VZWKQQCNBJDUHK-INIZCTEOSA-N 459.576 0.730 0 10 JCAE COCCCn1c(C(=O)NCc2ccnc(N3CCCC3=O)c2)cc2c(=O)n(C)c(=O)n(C)c21 1892161380 SAFKETQEZKFRQI-UHFFFAOYSA-N 468.514 0.527 0 10 JCAE COc1c(I)nc[nH]c1=NCC1(C(N)=O)CN(C(=O)OC(C)(C)C)C1 2057339842 KEIHEZPZQRHYTH-UHFFFAOYSA-N 463.276 0.646 0 10 JCAE CC(C)(C)OC(=O)NCc1cn(CC(=O)NCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)nn1 2059661696 DAQYCEWIUASHFY-CYBMUJFWSA-N 456.500 0.787 0 10 JCAE COCC1(NC(=O)OC(C)(C)C)CC(NC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2080687057 DIEFGPULYUFVQQ-YYBXNLIISA-N 459.540 0.516 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](CC(=O)NCC2(C(N)=O)CN(C(=O)OC(C)(C)C)C2)C1 2080721112 MJUUBTBFPHGMHU-KGLIPLIRSA-N 456.540 0.443 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CC(C(=O)N2CCS(=O)(=O)CCN2C(=O)OC(C)(C)C)=C[C@@H]1O 2080925372 HHPRLXCRQUPUDT-CABCVRRESA-N 475.564 0.980 0 10 JCAE CN(CCN(C)c1ccc(C(=O)N2C[C@H]3COC[C@@H](C2)O3)cn1)c1ccc(S(N)(=O)=O)cc1 2087913199 ZWPHBPVDLRJVFY-KDURUIRLSA-N 475.571 0.541 0 10 JCAE CN1C[C@@H](C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)O)N(C(=O)OC(C)(C)C)CC1=O 2123924989 STQWSBCDAFXYPT-KBPBESRZSA-N 472.539 0.938 0 10 JCAE CC(C)([C@@H](NC(=O)OCc1ccccc1)C(=O)O)S(=O)(=O)[C@H]1CCN(S(C)(=O)=O)C1 2195273340 RMAHFWVAGTYENJ-GJZGRUSLSA-N 462.546 0.593 0 10 JCAE CN(Cc1c(Br)nnn1C)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCS1(=O)=O 2197801564 NFKZPTGGKQVEBL-NSHDSACASA-N 466.358 0.570 0 10 JCAE CC(C)(C)OC(=O)N1CCN([C@@H]2CCN(C(=O)[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)C2)CC1 2200910109 YAGJYROFSLHZAV-OWSLCNJRSA-N 484.594 0.481 0 10 JCAE O=C(Nc1c(I)ncnc1I)[C@@H]1CC[C@@H](O)CN1 2253589897 VVYHDXGQJKGSMZ-RITPCOANSA-N 474.040 0.737 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@@]2(C(=O)NCC(CO)(CO)NC(=O)OC(C)(C)C)CO[C@H]1C2 2258303701 PRNXSERWIWIFFQ-CKNLXJGOSA-N 459.540 0.423 0 10 JCAE COC(=O)[C@H](CS(=O)(=O)N=[S@@](C)(=O)C1CC(CN)C1)NC(=O)OCc1ccccc1 2286040842 SISMACZIYKCLEG-BHISTEIHSA-N 461.562 0.619 0 10 JCAE COC(=O)[C@@H](CS(=O)(=O)NCCS(=O)(=O)C(F)(F)F)NC(=O)OCc1ccccc1 2286052137 UVHSMKCRGBNHJJ-GFCCVEGCSA-N 476.451 0.308 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H]2OCCN(C(=O)[C@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)[C@H]2C1 2311666692 TWOLCHXAPZDJGZ-GVRJEKJASA-N 457.524 0.174 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)N1CCO[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]21 2320917451 NKKOTHJXUHBFDF-HUUCEWRRSA-N 459.540 0.471 0 10 JCAE NC(=O)[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CN([C@@]2(C(=O)O)CCN(C(=O)OCc3ccccc3)C2)C1 2321812234 MJPSKQYASLFCRY-SXGZJXTBSA-N 486.447 0.707 0 10 JCAE CC(C)(C)OC(=O)NC[C@](NC[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)(C(=O)O)C1CC1 2326594966 DPYGKADYQOBFFO-FQSKDFRHSA-N 459.540 0.675 0 10 JCAE CS(=O)(=O)Nc1nc(CC(=O)NCCN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cs1 2328372135 ZVOZLKLQDHUNLO-KGLIPLIRSA-N 451.574 0.454 0 10 JCAE COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2OC)[C@@H](O)[C@H](O)[C@H]1O 2333224384 BLLTXLXSBUMNOK-DFVPKCKXSA-N 474.418 0.534 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)C2(CCC2)CO1 2344102221 XIBRMJLBFONPOI-OAHLLOKOSA-N 473.567 0.909 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNC(=O)C2(S(C)(=O)=O)CN(C(=O)OC(C)(C)C)C2)C[C@H]1O 2351777952 STRQOHLPHDJJDG-RRFJBIMHSA-N 491.607 0.801 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C(=O)NC[C@@H]3[C@@H](O)[C@H](O)CN3C(=O)OC(C)(C)C)O[C@H]2C1 2359866607 LJROSHKJYHBHQG-UIGZQWRCSA-N 485.578 0.858 0 10 JCAE CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCCN(C(=O)C(CO)(CO)NC(=O)OC(C)(C)C)C1 2370199401 OOUSTCGNCHYVFS-OAHLLOKOSA-N 488.582 0.114 0 10 JCAE Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 27769846 WYVNGLZTPYQHTF-MRXNPFEDSA-N 456.546 0.451 0 10 JCAE COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)Cc3cccs3)[C@H](O)[C@H](O)C2)C(N)=O)cc1 34367128 IEZJVSONWCCBMW-HUUJSLGLSA-N 473.551 0.049 0 10 JCAE biogenic CNCCCN1c2ccccc2CCc2cc(O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)ccc21 35644504 XJHAOJJEVSPMBA-LKZRYDKBSA-N 458.511 0.804 0 10 JCAE NS(=O)(=O)c1ccc(CCN(C(=O)/C=C/C(=O)O)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 59489497 ZTGXKVNAHGQNBT-ZGKFYVQTSA-N 471.491 0.678 0 10 JCAE Cn1c(=O)c2c(ncn2CC(=O)N2CCc3nc(NC(=O)c4ccco4)sc3C2)n(C)c1=O 77143763 HLKSOLVQOFSLMQ-UHFFFAOYSA-N 469.483 0.320 0 10 JCAE CCOC(=O)/C=c1/s/c(=C\c2cc(Cl)c(O)c(OC)c2)c(=O)n1CC(=O)N1CCOCC1 97993563 BNFFVSJONAOGFU-WBQIDJJASA-N 482.942 0.309 0 10 JCAE O=C1NC(=O)[C@@H]2[C@H]1Sc1c(sc(=O)n1CC(=O)N1CCOCC1)[C@H]2c1cccs1 101191167 WJODFVAVRLETIO-RWMBFGLXSA-N 451.551 0.709 0 10 JCAE CCN1CCN(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(CCN3CCOCC3)C2=O)CC1 170055048 FHRDSGTVQMXIIZ-UHFFFAOYSA-N 458.559 0.753 0 10 JCAE CSCC[C@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 256014609 YWWPFLBIDPYGOS-RCCFBDPRSA-N 453.561 0.903 0 10 JCAE Cc1ccc2c(c1)[C@]1(N[C@H](CC(N)=O)[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]31)C(=O)N2 504006953 YVLKSAGVVMHXOC-CTHITKAISA-N 462.462 0.520 0 10 JCAE biogenic COCCN1[C@@H]2CCN(Cc3ccncc3F)C[C@@]2(C(=O)N2CCOCC2)CCS1(=O)=O 575560254 UCBMTXDOEBJMPX-CTNGQTDRSA-N 470.567 0.322 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1 589969420 JEKWMPIYOGTASZ-UHFFFAOYSA-N 466.585 0.807 0 10 JCAE C[C@@]12CCC(=O)N1[C@H](C(=O)OCC(=O)NCc1ccc(S(=O)(=O)N3CCOCC3)cc1)CS2 748604395 ASQKVRBXVZDSAF-LAUBAEHRSA-N 497.595 0.321 0 10 JCAE CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CC[C@H]3NC(=O)CC[C@H]3C2)c1 1130893373 GJOUXMLSFJMGOI-MAUKXSAKSA-N 450.561 0.514 0 10 JCAE COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1 1137890124 BDRUWZDITIVHMI-MRXNPFEDSA-N 451.545 0.859 0 10 JCAE C[C@H]1C[C@@H](O)CN(C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1 1142327985 FGBFORQVBBKFPR-NJZAAPMLSA-N 451.467 0.847 0 10 JCAE Cn1c(N)c(C(=O)CN2CCN(C(=O)c3cccc(Cl)c3Cl)CC2)c(=O)n(C)c1=O 1167030808 HGVPEVFWTOCKSF-UHFFFAOYSA-N 454.314 0.614 0 10 JCAE CCS(=O)(=O)CCn1cc(C)c(NC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)n1 1204385251 AYPKULVHEQXFII-UHFFFAOYSA-N 454.597 0.788 0 10 JCAE CC(C)C(=O)NCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCOC[C@H](C2CCC2)C1 1287134458 BUSZWSIFPRBPIX-NVXWUHKLSA-N 456.613 0.913 0 10 JCAE CCNC(=O)N1CCN(C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccc(Cl)cc2)CC1 1290355884 DQCGJPQOIDDDPV-MRXNPFEDSA-N 458.968 0.747 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1C[C@H]1CCOC[C@@H]1OC 1292125726 FIEFLGCSCJIQRZ-JZXOWHBKSA-N 486.639 0.718 0 10 JCAE Cn1cnn(CC(=O)N2CCC[C@H](CNC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)C2)c1=O 1295136048 BUAGESGVFCDHGN-HZPDHXFCSA-N 450.540 0.336 0 10 JCAE CCN(CC)C(=O)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N(C)C[C@@H]1C 1295323273 DEQZEDKPDPZJNY-JKSUJKDBSA-N 454.597 0.496 0 10 JCAE CCOCc1nnc(N2CCN(c3nc(C)cc(OC)n3)CC2)n1CC(=O)NCC(F)F 1297283903 BMGOLJPIBYKNQQ-UHFFFAOYSA-N 454.482 0.630 0 10 JCAE CCS(=O)(=O)NCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](OCC2CC2)C1 1297785057 IBTHEAGQFHTGDJ-SJORKVTESA-N 475.637 0.515 0 10 JCAE CNC(=O)CCCN(C)c1nnc(Cc2ccc(F)cc2)n1CC1(O)CCS(=O)(=O)CC1 1299194193 BUCKHWSKHGLBOU-UHFFFAOYSA-N 467.567 0.910 0 10 JCAE COc1cc(C)ccc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1299831186 BGVDWPRFGDEUQL-GOEBONIOSA-N 471.605 0.877 0 10 JCAE COCC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2ncnn2C(C)(C)C)CC1 1300868431 CTNBPKMTBSYNRY-UHFFFAOYSA-N 459.555 0.204 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCOCC(F)(F)C(F)F)[C@H](C)C1 1301714918 QUYLNFANJBUILR-NEPJUHHUSA-N 488.508 0.862 0 10 JCAE CC(C)CO[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)C1 1303227008 FGAIKHPOZNQEPF-DLBZAZTESA-N 455.581 0.290 0 10 JCAE CCS(=O)(=O)Nc1ccc(S(=O)(=O)NCc2cc(=O)n3ccccc3n2)c(OC)c1 1309639256 FBVZNZRJMGFHPX-UHFFFAOYSA-N 452.514 0.943 0 10 JCAE CCN(CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCNC(=O)CC1)C(=O)OC(C)(C)C 1313801723 IATGKNRRABWEKC-CQSZACIVSA-N 473.600 0.472 0 10 JCAE CCOc1ncccc1Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1314230048 CFJWYPYMCOLMPM-UHFFFAOYSA-N 486.577 0.833 0 10 JCAE CN(C[C@@H]1CCCN(c2nnc(-c3ccccc3F)n2CCNS(C)(=O)=O)C1)S(C)(=O)=O 1314799985 DPRAJJYVWMHJGQ-HNNXBMFYSA-N 488.611 0.741 0 10 JCAE CSC1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC[C@H](S(C)(=O)=O)C2)CC1 1316397728 DMZIDVORRJOFMR-STQMWFEESA-N 451.640 0.797 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c(C(C)C)nnc2N2CCN(C(=O)C(=O)N3CCOCC3)CC2)C1 1359367864 WBJBYNACAGYEMJ-LJQANCHMSA-N 475.594 0.167 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1CCCN1CCCCCC1=O 1360244857 BVHFUCPAWWFDSL-KRWDZBQOSA-N 483.639 0.679 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)C2)n1CC(F)(F)CNC(=O)OC(C)(C)C 1360704467 HKHOHQORNBJHBV-GFCCVEGCSA-N 495.553 0.327 0 10 JCAE CN(C)C(=O)CN1CCCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)CC1 1455699111 DEENJXAOKPZTSB-UHFFFAOYSA-N 456.540 0.083 0 10 JCAE CCS(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCSC[C@H]2CC(=O)OC)s1 1463141795 FRUFZSMMXLCMOF-GFCCVEGCSA-N 456.633 0.899 0 10 JCAE COc1ccc(S(=O)(=O)N2CC(NS(=O)(=O)c3ccc4c(c3)CC(=O)N4C)C2)cc1 1463452235 CZEVPIHDZWQRSP-UHFFFAOYSA-N 451.526 0.566 0 10 JCAE COC(=O)C[C@@H]1C(=O)NCCN1C(=O)Cc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 1464109853 DPJWIGKCAMQSKO-OAHLLOKOSA-N 451.526 0.646 0 10 JCAE COC(=O)C1=NOC2(CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)C1 1475218064 DSQCSGPMTQVBJN-UHFFFAOYSA-N 457.530 0.600 0 10 JCAE CCO[C@@H]1COC[C@H]1NC(=O)NC1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 1477968846 CYCONYAANKXLHD-VQIMIIECSA-N 457.549 0.960 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCNC(=O)[C@@H]2CC)n1CC1CCS(=O)(=O)CC1 1497084395 AMVRDMTZYSAQTH-INIZCTEOSA-N 454.597 0.736 0 10 JCAE CN(C)C(=O)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(CCS(C)(=O)=O)C1CC1 1503362561 GXQZVFISNFVIHL-AWEZNQCLSA-N 461.610 0.062 0 10 JCAE CNC(=O)C(C)(C)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)c2ccc(O)cc2)CC1 1503687499 DJHFZWKLTPTVMW-UHFFFAOYSA-N 471.562 0.857 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@H]2CCOC2)n1CC(=O)N1CCN(c2ccccc2)CC1 1503713602 AAFYMUQHCGGHBH-MOPGFXCFSA-N 469.590 0.949 0 10 JCAE COC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)NCc2ccccc2)CC1 1503855478 CXQFJGMUHNPTSU-INIZCTEOSA-N 492.602 0.984 0 10 JCAE COC(=O)N1CCN(c2nnc(Cn3nc(C)cc3C)n2CCS(=O)(=O)NC(C)C)CC1 1503900336 GZRVSJUIFPDVJB-UHFFFAOYSA-N 468.584 0.356 0 10 JCAE COc1ccccc1Cc1nnc(N2CCC[C@H](NC(C)=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1504408804 CPPMWYYCGIJEDP-AVRDEDQJSA-N 477.587 0.532 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(Cc3ccncc3)n2CCCC(=O)N(C)C)CC1 1509770481 AMFFBXDAKYUUTE-UHFFFAOYSA-N 456.595 0.779 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(CC(=O)N(C)C)CC2)n1CCC(=O)NC(C)(C)C 1510185325 CPCDSIFRIRSIJC-OAHLLOKOSA-N 485.655 0.888 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](CN3CCOCC3)C2)n1C[C@](C)(O)C1CC1 1510189486 GSDBNGZOPUXQOX-FTRWYGJKSA-N 456.613 0.208 0 10 JCAE CCc1nnc(N2CCN(C(=O)Cc3ccccc3)CC2)n1CCNS(=O)(=O)Cc1ccon1 1513910195 HYAUEOLYMCYTMV-UHFFFAOYSA-N 487.586 0.839 0 10 JCAE CCN1CCN([C@H]2CCN(c3nnc([C@@H]4CCCCO4)n3CCNS(=O)(=O)CC)C2)CC1 1515926139 ARPIIMZIUWNGQT-OALUTQOASA-N 469.656 0.675 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@H](S(=O)(=O)N4CCOCC4)C3)n2CC(C)(C)O)CCOC1 1516192804 AHEZILSEVRWGSI-LAUBAEHRSA-N 487.623 0.332 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc(Cc2cccnc2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1516798449 CIIGYEWFTGDQNF-QGZVFWFLSA-N 470.621 0.416 0 10 JCAE CN(Cc1ncc(Cl)n1C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCC1 1517181368 DVHFXUMKOVLGNE-CYBMUJFWSA-N 473.987 0.549 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(C(=O)NC(C)C)n2C[C@H](C)Oc2ccccc2OC)CCO1 1517532394 GOMUSXCFURSCKZ-MAUKXSAKSA-N 460.535 0.844 0 10 JCAE COCCN1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(C(C)=O)cc2)CC1=O 1526207869 CYMCJAXDOLWFHY-LJQANCHMSA-N 451.545 0.750 0 10 JCAE COc1ccc(C(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)cc1N1CCNC1=O 1528500492 GYTSKDWVKZQEGV-INIZCTEOSA-N 452.533 0.491 0 10 JCAE CS(=O)(=O)N1CCC[C@H](C(=O)NC[C@@H](Cc2cccc(F)c2)C(=O)N2CCOCC2)C1 1531672050 DQTGXTSOEAOYSO-ZWKOTPCHSA-N 455.552 0.631 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCOCC2)n1C[C@@H]1CN(Cc2ccccc2)CCO1 1541948778 DFBATNNGSHSNQU-HKUYNNGSSA-N 464.592 0.626 0 10 JCAE Cc1ccc(NC(=O)CN(C)c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)N2CCOCC2)cc1 1542436158 FBIKIAMWEAAMNI-INIZCTEOSA-N 493.590 0.130 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CC[C@@H](C(N)=O)C3)n2Cc2cccc(OCC(=O)N(C)C)c2)n1 1543039259 GBOVTCZJVJQCGL-LJQANCHMSA-N 480.573 0.967 0 10 JCAE CS(=O)(=O)N1CCN(CCNC(=O)CCN2CCN(c3cccc(Cl)c3)CC2)CC1 1543904601 AYASFFVXCWWXTP-UHFFFAOYSA-N 458.028 0.546 0 10 JCAE CCNC(=O)COc1cccc(CNC(=O)[C@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)c1 1545223482 IFMBSXNXTVERTC-AWEZNQCLSA-N 451.549 0.535 0 10 JCAE CC[C@@H](C)NC(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(S(=O)(=O)Cc2ccon2)CC1 1545698399 HUDVDAAVWWDVHP-IAGOWNOFSA-N 495.606 0.727 0 10 JCAE CC[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(=O)OC)CC1)N1CCCC1 1545992227 GPGNABKBQXFJQT-RTBURBONSA-N 498.650 0.875 0 10 JCAE CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCC1CCOCC1 1548318591 GULJBQXXFTVWEV-QGZVFWFLSA-N 493.652 0.299 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2ccc(OC)c(OC)c2)nnc1N1CC[C@H](C(=O)OC)C1 1552379272 DZMBYUNPPZCCRX-HNNXBMFYSA-N 467.548 0.901 0 10 JCAE CN(C)S(=O)(=O)c1ccccc1Cn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1552879918 CTFVUNYKMSEQPG-JKSUJKDBSA-N 496.615 0.151 0 10 JCAE CN(CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](CN(C)S(C)(=O)=O)C1)CC(F)(F)F 1554291209 CAYFCEGXUGDYQD-HUUCEWRRSA-N 495.572 0.831 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ccccc2OC)CC1 1554367776 BOCPHUYMSQLBAG-MRXNPFEDSA-N 493.634 0.996 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(-c3ccc(OC)cc3)n2C[C@H](C)CN2CCOCC2)CCO1 1554443580 HUKGUMWKPYXYRS-YLJYHZDGSA-N 458.563 0.873 0 10 JCAE COC(=O)[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN(C)CC(F)(F)F)C1 1554535562 FYHKZQSIESDEMJ-UONOGXRCSA-N 498.528 0.104 0 10 JCAE COc1cccc(F)c1N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)N(C)C)CC1 1555028931 DRFYTYUMJNAZNB-AWEZNQCLSA-N 483.570 0.451 0 10 JCAE CO[C@@H]1CCC[C@H]1Cn1c(CN2CCCC2=O)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1555141310 DDAKVXWJNUBNLS-OKZBNKHCSA-N 468.624 0.981 0 10 JCAE COCCN(C)S(=O)(=O)[C@@H]1CCCN(c2nnc(C)n2C[C@@H]2CCCS(=O)(=O)C2)C1 1555530425 FUWXCPGXVWJPIZ-DLBZAZTESA-N 463.626 0.288 0 10 JCAE CCOC(=O)CNC(=O)[C@H]1COCCN1C(=O)c1cnn2c1N[C@@H](C1CC1)C[C@H]2C(F)F 1568134011 FYUYOHKFEQWHGA-QLFBSQMISA-N 455.462 0.804 0 10 JCAE C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)N1CCN(C(=O)N2CCCCC2)CC1 1587950843 IEVNMDUNBHTCSM-OAHLLOKOSA-N 451.549 0.202 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@]3(OC(C)C)CCOC3)n2CCC(=O)N2CCOCC2)C1 1595969129 PBRUDLCZLYPPHE-HYBUGGRVSA-N 492.621 0.872 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCCn2ccnc2C)CC1 1596213027 JFSYGOGFBAPUPG-IBGZPJMESA-N 494.622 0.265 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cccc(CN(C)C)c2)CCO1 1596656392 GGWKTJRIZCEZAZ-RTWAWAEBSA-N 490.630 0.631 0 10 JCAE CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)c1 1598441596 CAJDHJRDVVFQMU-HNNXBMFYSA-N 456.590 0.483 0 10 JCAE CC(C)Cc1nnc(N2CCN(CC(=O)N3CCCCC3)CC2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1606573543 DCVZPDULINTVOZ-FQEVSTJZSA-N 495.694 0.893 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)CCNC(=O)C(C)C)n1Cc1ccc(-n2cncn2)nc1 1608290303 GFGCAPXLHNMUKP-UHFFFAOYSA-N 454.539 0.649 0 10 JCAE CC(C)NC(=O)c1nnc(N2C[C@H](C)O[C@]3(CCCOC3)C2)n1CCCN1CCOCC1 1608319827 ABWLVEXWFAIOQL-PGRDOPGGSA-N 450.584 0.913 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CCN3[C@H](C)CC[C@H]3C)CC2)n1CCS(=O)(=O)N(C)C 1608592227 DHLKCLRATCUZEK-RTBURBONSA-N 498.698 0.303 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)C[C@H]2CCOC2)n1CCS(=O)(=O)c1ccccc1 1611669728 DTBZVNRHZUYHIM-HZPDHXFCSA-N 471.605 0.835 0 10 JCAE Cc1cccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)n2C[C@H]2CCCN2S(C)(=O)=O)n1 1612210817 GMKIGGCOXYDOLP-MRXNPFEDSA-N 483.620 0.154 0 10 JCAE CCC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS(=O)(=O)CC2)CCC1 1613745030 GSTXCMZVYIUTDY-HNNXBMFYSA-N 461.610 0.426 0 10 JCAE NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@@H](NC(=O)c2ccc(F)c(Cl)c2)C1 1614386028 AJQLDRGGJLLAAA-LIRWSHPHSA-N 493.919 0.037 0 10 JCAE CN(Cc1nc(O)c2sccc2n1)C[C@@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O 1615114474 PKRYWKXPLATMSA-DNVCBOLYSA-N 450.542 0.625 0 10 JCAE CCOc1ccccc1C(=O)N[C@@H]1CO[C@H](Cn2c(=O)nc(O)c3ccccc32)[C@H](O)[C@@H]1O 1615121714 WPBILVQOIPRWLR-XLNTUCKNSA-N 455.467 0.420 0 10 JCAE Cn1cccc1C(=O)N1CCCCOC[C@H](O)[C@@H](O)[C@H](O)CN(C(=O)c2ccc(F)cc2)CC1 1615125009 YESUVEIYYJMQGJ-FSSWDIPSSA-N 477.533 0.642 0 10 JCAE COc1ccc2cc1OCCn1cc(nn1)CO[C@@H]1CN(Cc3cc(=O)c(OC)co3)C[C@@H]1NC2=O 1615696495 OTTBUPCOLITAOS-PGRDOPGGSA-N 497.508 0.841 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(CCc3ccccc3)n2CC2(S(C)(=O)=O)CC2)CC1 1615942391 DWHYCWQLZKGOPD-UHFFFAOYSA-N 474.631 0.899 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(N)=O 1616175368 GORONBPZODIXCJ-WOJBJXKFSA-N 464.588 0.849 0 10 JCAE CCOC1CC(O)(Cn2c(-c3cccn3C)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)C1 1616570824 BHAMWMLOVVIFPD-ZGGTZUKQSA-N 466.608 0.979 0 10 JCAE CCS(=O)(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCc2cnn(C)c2)CC1 1617258115 FKMRTHFDTJKPIC-QGZVFWFLSA-N 484.648 0.950 0 10 JCAE COC[C@@H](Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)c2ccccc2O)CC1)OC 1619600937 HHCBOLUHUXZLRE-NVXWUHKLSA-N 458.519 0.559 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCNC(=O)CC3)n2CCSC(F)(F)F)C1 1620171554 DTYAFNZSMRHDPW-LLVKDONJSA-N 472.515 0.190 0 10 JCAE COc1ccc(C(=O)N2CC[C@H](CN3CCOCC3)C2)cc1S(=O)(=O)N1CCOCC1 1634628535 BEVVLLTZIJCPNJ-QGZVFWFLSA-N 453.561 0.510 0 10 JCAE O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[C@H](OCCN2CCOCC2)C1 1635680943 APURMRHGCWRYAR-IBGZPJMESA-N 453.561 0.271 0 10 JCAE CC(C)(C)OC(=O)N1CC(N2CCN(C(=O)CNS(=O)(=O)c3cccc(F)c3)CC2)C1 1640577458 GRXVGBVNAYXKBH-UHFFFAOYSA-N 456.540 0.868 0 10 JCAE CS(=O)(=O)N(CCN1CCN(S(=O)(=O)N=S(C)(C)=O)CC1)Cc1ccccc1 1645645782 AADIXLQWXBYQDL-UHFFFAOYSA-N 452.624 0.038 0 10 JCAE COC(=O)c1c[nH]nc1S(=O)(=O)N1CCC(N2C[C@H](C(=O)OC(C)(C)C)CC2=O)CC1 1655915646 FXRSBYZKLIIZMT-GFCCVEGCSA-N 456.521 0.540 0 10 JCAE CC(C)S(=O)(=O)CCCN1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 1657709797 BZEHFYUNIZOKBY-UHFFFAOYSA-N 453.627 0.766 0 10 JCAE CC1(CO)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 1658158022 GFJLPAAMCMSNPW-UHFFFAOYSA-N 453.561 0.385 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN([C@@H](C)C(F)(F)F)CC2)n1C[C@@H](C)N1CCOCC1 1692793990 DCRRNYBZTBUNHP-PMPSAXMXSA-N 497.588 0.682 0 10 JCAE CCc1nnc(N2CCCN(Cc3ccc(OC)cc3)C(=O)C2)n1CCS(=O)(=O)NC 1694724427 DKWDNRUKJYNXKN-UHFFFAOYSA-N 450.565 0.637 0 10 JCAE CCCC(=O)NC[C@H]1CCCN(c2nnc(Cc3ccncc3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1695025465 BMYSEXHYGQUEGT-XXBNENTESA-N 490.630 0.946 0 10 JCAE CCCNC(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2nccc(OCC)n2)CC1 1695429044 GFLCTGXUJOPVHQ-MRXNPFEDSA-N 471.566 0.661 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@](C)(OC)C2CC2)C1 1695949161 CSTHBUMHTXIKHC-OGWOLHLISA-N 475.637 0.513 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](C)N(C)C2CC2)CC1 1696972349 FQYRLVWMIZIQLR-HUUCEWRRSA-N 455.629 0.724 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCc2nc(C)c(C)s2)CCO1 1706053041 BSXIEANIBMBDAW-IAGOWNOFSA-N 482.632 0.838 0 10 JCAE CC(C)[C@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCOCC2)CCO1 1706350531 BEHLUYZTKNCUQB-IAGOWNOFSA-N 473.596 0.014 0 10 JCAE CC(C)N1CCC[C@H](Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCN(C)C(=O)[C@@H]2C)C1 1706568531 CBSMKZQFDVOLLM-GBESFXJTSA-N 497.666 0.398 0 10 JCAE Cc1cc([C@](C)(O)Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCS(=O)CC2)c(C)o1 1707046991 GCEOFIFXXOKNJF-DNVCBOLYSA-N 456.590 0.866 0 10 JCAE Cc1cc(C)cc(OCc2nnc(N3CCN4C(=O)N(C)C[C@@H]4C3)n2CCS(=O)(=O)N(C)C)c1 1707218121 CFNSUPNNAXQBSW-GOSISDBHSA-N 491.618 0.921 0 10 JCAE C[C@@H]1CCCCN1CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCCN(S(C)(=O)=O)CC1 1708057236 GOAOFGJKEDBERR-MSOLQXFVSA-N 467.640 0.965 0 10 JCAE C[C@@H]1COCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(N(C)C)c1 1708258787 ABEQIUCWFUVRDY-APWZRJJASA-N 464.592 0.950 0 10 JCAE CCc1nnc(N2CCN(CC(C)C)C(=O)[C@@H]2C)n1CCNS(=O)(=O)Cc1ccon1 1709145789 HVKMNZAFTIZIRB-HNNXBMFYSA-N 453.569 0.641 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(C(N)=O)cc2)CCN1CCOC 1709346762 CATLXMKXUKFTAQ-MOPGFXCFSA-N 455.563 0.923 0 10 JCAE CCCC(=O)NC1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCS(=O)(=O)N(C)C)CC1 1709424721 AXNSQCTYICXLHU-OAHLLOKOSA-N 455.585 0.006 0 10 JCAE CCN(CCCn1c([C@@H]2CCO[C@H]2C(C)(C)C)nnc1N1CCNC(=O)C1)S(C)(=O)=O 1710143097 ARIDACFYMDPLAR-NVXWUHKLSA-N 456.613 0.805 0 10 JCAE CCOC(C)(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(N2CCNC2=O)CC1 1710391613 AWTCXRUIEOSSDR-OAHLLOKOSA-N 454.597 0.989 0 10 JCAE CCOCc1nnc(N2C[C@H](C)O[C@]3(CCO[C@@H]3C)C2)n1CC1(O)CCS(=O)(=O)CC1 1710664060 AGYAXMKZVQFXJO-RZQQEMMASA-N 458.581 0.527 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(-c2ccccc2OC)nnc1N1CCS(=O)(=O)CC1 1710885392 CFYUNXMYUPRAQA-UHFFFAOYSA-N 471.605 0.860 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2cccc(OC)c2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1710897793 IFZQIOQWHNJIMO-HNNXBMFYSA-N 457.578 0.516 0 10 JCAE CCS(=O)(=O)NCCn1c(Cc2cccnc2)nnc1N1CCO[C@](C)(c2cnn(C)c2)C1 1710901947 CETMOQNOEFFEPE-NRFANRHFSA-N 474.591 0.689 0 10 JCAE CN(Cc1ccc([S@](C)=O)cc1)c1nnc([C@@H]2CCC(=O)N2)n1CCNS(C)(=O)=O 1711082184 AMYKXGCKKVWFLP-WNNBVUDTSA-N 454.578 0.152 0 10 JCAE COC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2CCN(C(C)=O)CC2)CC1 1711475300 DLHJHWLCNBZRJX-KRWDZBQOSA-N 468.580 0.327 0 10 JCAE COCC(C)(C)CCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](C(N)=O)C1 1712114474 CVKMZXKGKKEBFU-IAGOWNOFSA-N 486.639 0.766 0 10 JCAE COCCN1C[C@@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(C3CCC3)CC2)CC1=O 1712468487 DVPXBSUHBCBTQO-IRXDYDNUSA-N 483.639 0.058 0 10 JCAE CCC[C@@](C)(O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)CN(CC)CC)CC1 1727908782 CTSRBCIMGKWASR-XMSQKQJNSA-N 484.667 0.722 0 10 JCAE CN1CC[C@](O)(Cn2c([C@@H]3CCO[C@H]3C(C)(C)C)nnc2N2CCC(NS(C)(=O)=O)CC2)C1 1729597392 DCMWBOQGITVNQK-JBYIUTFZSA-N 484.667 0.781 0 10 JCAE CS(=O)(=O)c1ccc(OCCn2c(-c3ccc[nH]3)nnc2N2CCS(=O)(=O)CC2)cc1 1730993827 CVEGNHLGWAXIAB-UHFFFAOYSA-N 465.557 0.991 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccnc(-n3cccn3)c2)CC1 1741031386 GPLOHNHDPIWYST-MRXNPFEDSA-N 487.590 0.576 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4ccc(C)o4)n3CCS(C)(=O)=O)C[C@H]2C)CC1 1741059564 SBMOFVQTCOWOAQ-QAPCUYQASA-N 464.592 0.880 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4cnn(C)c4)n3CCNC(=O)C(C)(C)C)C[C@H]2C)CC1 1741059679 UPCRHLIPUJWYML-XLIONFOSSA-N 485.637 0.830 0 10 JCAE Cc1noc(C)c1CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N[C@H]2CCCC[C@@H]21 1742870306 ARXUDJBLTDIFJP-JQFCIGGWSA-N 465.580 0.983 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCS(C)(=O)=O)[C@@H]2CCCC[C@@H]12 1743294835 BIVVBJKFCXEKEV-TWMKSMIVSA-N 475.637 0.671 0 10 JCAE CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CN(CC(C)C)CCO1 1746110455 BAZHRHQJOWJCNH-ZWKOTPCHSA-N 458.629 0.814 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@H]3CCOC3)n2CCNS(=O)(=O)c2ccc(C)s2)CC1 1746528274 HGRMCWNHXQLGFP-INIZCTEOSA-N 497.647 0.982 0 10 JCAE CCOC(=O)N[C@@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(C)n(C)c2=O)C1 1746589372 DQNCXRMXUQWHEY-ZWKOTPCHSA-N 492.602 0.951 0 10 JCAE CN(C)C(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(CC(=O)N2CCCC2)CC1 1747536214 BBWSOHYKXBUNGD-GOSISDBHSA-N 480.635 0.887 0 10 JCAE CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCc2ccccc2F)CC1=O 1748060130 AVKNCOZBRGXONU-SFHVURJKSA-N 480.566 0.661 0 10 JCAE COCCN1C[C@@H](Cn2c(-c3ccc(OC)cc3)nnc2N2CCO[C@H](CNC(C)=O)C2)CC1=O 1749861712 FNBQUJCODJQQER-GHTZIAJQSA-N 486.573 0.790 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cnn(C)c3)CC2)n1CCN(C)C1CCCC1 1751220808 GALSVCDPGDMPBR-QGZVFWFLSA-N 479.655 0.823 0 10 JCAE C[C@@H](CC(N)=O)N(C)c1nnc(CN2CCCC2=O)n1Cc1ccc(N2CCO[C@H](C)C2)nc1 1752279921 BXOGLXMTBHOTDI-DLBZAZTESA-N 470.578 0.769 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H]4CCC(=O)N4)n3CCCOC(F)F)C[C@@H]2C)CC1 1760621355 LDCLUXOAQQHLQA-USXIJHARSA-N 469.537 0.847 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCN2C[C@H](C)O[C@H](C)C2)C1 1760637533 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CCOC1CC(O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@H](C(=O)OC)C2)C1 1766154808 CXKXAFJSPRMJCM-OMMUHCLJSA-N 456.565 0.500 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc([C@@H]3CCOC3)n2CCS(=O)(=O)CC2CC2)CC1 1766696541 CLYDZOMBOIIPGR-QGZVFWFLSA-N 489.664 0.857 0 10 JCAE CN(C(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCS(=O)(=O)CC1)C1CCCCC1 1766837358 DRJQCHVRSGFHFO-OAHLLOKOSA-N 473.621 0.206 0 10 JCAE CCO[C@]1(c2nnc(N3CCO[C@H](C(=O)NC)C3)n2C[C@@](C)(O)c2ccccc2)CCOC1 1767481765 DQCCVSBDRHDKAF-CDNPAEQRSA-N 459.547 0.789 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(CN3CCCC3=O)nnc2N2CCC[C@@H](OC)C2)c1 1767839298 DWCRGLXPZIBEGT-QGZVFWFLSA-N 462.576 0.972 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2nc(C)c(C)s2)CC1 1767850419 DVQZFHZXKKGYBM-CQSZACIVSA-N 468.609 0.178 0 10 JCAE CNS(=O)(=O)CCn1c(COc2ccc(Cl)cc2)nnc1N1CCO[C@H](CNC(C)=O)C1 1767855720 CKQGDLLMIZFQGC-QGZVFWFLSA-N 486.982 0.401 0 10 JCAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNC(=O)C(C)(C)C 1768221670 FIVHUFNSGCGXIZ-GJZGRUSLSA-N 477.653 0.602 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BWAAIDXRNZSVID-UHFFFAOYSA-N 469.589 0.355 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(C(=O)NC(C)C)n2CCc2ccc3c(c2)OCCO3)CCO1 1554439784 AFWPKDVMIHEJAL-SFHVURJKSA-N 458.519 0.381 0 10 JCAE CNC(=O)N1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCC2(O)CCOCC2)CC1 1554490297 FOTXBLIGJDLNOQ-UHFFFAOYSA-N 458.523 0.318 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cc(OC)cc(OC)c2)nnc1N1CCC(NC(C)=O)CC1 1554501675 ARCXEQYECZQEBZ-UHFFFAOYSA-N 466.564 0.616 0 10 JCAE COCCN1C[C@H](Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@@H](COC)C2)CC1=O 1555572704 FDAFMRCWTIWPRS-KZNAEPCWSA-N 469.608 0.538 0 10 JCAE NS(=O)(=O)C[C@@H]1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)C1 1558642955 IDTBTYPULFRNAV-LLVKDONJSA-N 454.368 0.255 0 10 JCAE COC(=O)C[C@H](C)N1CCN(C(=O)Nc2cnn(CC(=O)N3C[C@H](C)O[C@H](C)C3)c2)CC1 1562452192 CEPYCVAMTPVNEV-YESZJQIVSA-N 450.540 0.620 0 10 JCAE CCCN1C[C@@H](CNC(=O)N2CCN(C(=O)c3cccc(S(C)(=O)=O)c3)CC2)CC1=O 1564953319 DFLRBCBYSDDXKX-MRXNPFEDSA-N 450.561 0.816 0 10 JCAE CN1C(=O)C[C@H](NC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)[C@H]1c1ccc(F)c(F)c1 1565364663 AFGLOYXGJSGUSH-GHTZIAJQSA-N 465.501 0.423 0 10 JCAE CC(=O)Nc1ccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC[C@H](S(C)(=O)=O)C2)cn1 1596331230 DNNRWFUJMKGILI-HOTGVXAUSA-N 461.548 0.644 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc([C@H]3COc4ccccc4O3)n2CCS(=O)(=O)N(C)C)C1 1596447201 FTPRDRCOMYJKNP-QFBILLFUSA-N 478.575 0.787 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(CC(=O)N(C)C)CC2)n1CC(=O)NCC(F)(F)F 1608380049 AFGUIUDUXQDLRC-UHFFFAOYSA-N 461.489 0.790 0 10 JCAE Cc1nn(C)c(C)c1Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1612464034 HOPAWQKKZIFXIG-WBVHZDCISA-N 464.596 0.393 0 10 JCAE Cc1cc(CN2CCN(c3nnc(C(=O)N4CCCC4)n3CC(=O)NCC(F)(F)F)CC2)on1 1612648041 DPCWZWBQRMFQOK-UHFFFAOYSA-N 484.483 0.811 0 10 JCAE CC[C@@H](C)NC(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC[C@H](N2CCCS2(=O)=O)C1 1613438673 BPLIKMVBQSPGDM-MSOLQXFVSA-N 495.650 0.710 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(C(=O)[C@H]3CCCN3C)CC2)n1CC(=O)N(C)CC 1613583016 CWLXUYMKTCEOJI-GOSISDBHSA-N 476.626 0.418 0 10 JCAE CCC(O)(CC)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1613663253 BHZFOLWGGFKZIG-IRXDYDNUSA-N 485.655 0.182 0 10 JCAE CCc1cnc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCN(C(=O)NC)CC2)s1 1613848473 GIPNKIFXUXYILI-HNNXBMFYSA-N 498.635 0.140 0 10 JCAE O=C(NC[C@]1(O)CCN(Cc2ccc(OCCOCCO)cc2)C[C@@H]1O)c1cscn1 1615077812 DGIZPFTXDPTPSM-PZJWPPBQSA-N 451.545 0.259 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCCN2CC)CC1 1615333204 FZEFTVSLBFSAER-ROUUACIJSA-N 484.671 0.956 0 10 JCAE CCn1cccc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@H](OC)C2)c1=O 1615731007 CDRDLTYNRWDIMS-QZTJIDSGSA-N 480.591 0.456 0 10 JCAE Cc1ccc(NC(=O)N[C@@H]2C=C(C(=O)N[C@H](Cc3ccc(O)cc3)C(N)=O)C[C@H](O)[C@H]2O)cc1 1616172447 LJSUJFKSYLXCDE-CGXNFDGLSA-N 468.510 0.455 0 10 JCAE O=C1NCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1S(=O)(=O)c1ccc(F)cc1 1616175044 LKLDKXZHVIGKSF-OALUTQOASA-N 489.529 0.131 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCOC(C)(C)C2)C1 1618584298 ADYSQURAFLRDFT-IIBYNOLFSA-N 468.624 0.253 0 10 JCAE COC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(O)CCN(C(C)C)CC2)CC1 1618862185 HXMDDEOQOHJGFT-MRXNPFEDSA-N 486.639 0.513 0 10 JCAE Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]2CC(=O)N([C@H]3C[C@@H]3C)C2)cc1C 1620511629 ICBRLRXLVFEMIU-IDCNUPLLSA-N 450.561 0.341 0 10 JCAE Cc1ccc(C2=NO[C@H](C(=O)N3CCN(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)CC3)C2)cc1 1625472249 GRPORQXIEYGFDA-HLIPFELVSA-N 450.561 0.986 0 10 JCAE CS(=O)(=O)N1CCN(CCNC(=O)NCCc2cnc(SC3CCCC3)nc2)CC1 1630789539 DLLJRBYWJJMDNC-UHFFFAOYSA-N 456.638 0.930 0 10 JCAE CCOc1ccc(NC(=O)CN2CC[C@H](O)[C@H](CO)C2)cc1S(=O)(=O)N1CCCCC1 1646220397 AFFDVQVGEDIAQU-WMZOPIPTSA-N 455.577 0.874 0 10 JCAE Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCS(=O)(=O)[C@@H](C)[C@@H]3C)CC2)cc1C 1652542625 BDJUZNMMTQSMMZ-ROUUACIJSA-N 457.618 0.644 0 10 JCAE CNC(=O)C1CN(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1 1666929250 DNRYSAAIQFIJIW-UHFFFAOYSA-N 451.549 0.517 0 10 JCAE CC(=O)N1CCN(c2ccccc2CNC(=O)NC[C@@H]2CCC[C@]23NC(=O)N(C)C3=O)CC1 1683591425 FQHFSRQTLCQQID-MBSDFSHPSA-N 456.547 0.875 0 10 JCAE CS(=O)(=O)N1CC[C@@H](NC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)C1 1686942565 DGPJBIRTFZSYRV-CYBMUJFWSA-N 452.505 0.015 0 10 JCAE CC(C)(O)c1ccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC(OCC(N)=O)CC2)cc1 1691350516 DWORHZBXUUPBTC-SFHVURJKSA-N 456.547 0.976 0 10 JCAE CC(C)CCN1CCC(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@@H](C(N)=O)C2)CC1 1692369359 CAOBSNAHSUBCKO-FUHWJXTLSA-N 469.656 0.958 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)Cc3ccccc3F)CC2)n1C[C@@]1(O)CCN(C)C1 1692531402 CKIXSVZOSMFHMI-XMMPIXPASA-N 487.580 0.513 0 10 JCAE Cc1ccc(-c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2C[C@@H]2CCCS(=O)(=O)C2)o1 1693066506 IEPORDKRRIBFIW-KRWDZBQOSA-N 464.592 0.882 0 10 JCAE CC[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)NC[C@@H]2C1)NC(=O)OC(C)(C)C 1694389712 HPLBYLQIFDGVTL-ARFHVFGLSA-N 497.622 0.697 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H](C)Oc2ccc(F)cc2)nnc1N1CCS(=O)(=O)CC1 1696499465 CJWPUOKDGRQZMU-AWEZNQCLSA-N 475.568 0.731 0 10 JCAE COC[C@H](C)Cn1c(CN2CCCC2=O)nnc1N1CCCN(CC(=O)N2CCCC2)CC1 1697747962 CHEVYMJCSUSNPI-LJQANCHMSA-N 461.611 0.818 0 10 JCAE CSC[C@H]1CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)C 1698396786 HGHQHTLIYXKFMR-CVEARBPZSA-N 474.653 0.858 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@@H]([C@@H]3CCOC3)C2)n1C[C@H]1CCCN1S(C)(=O)=O 1706601296 HZVIIEGWKCMSFE-BRWVUGGUSA-N 454.597 0.703 0 10 JCAE C[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CO)CC1)N(C)C1CC1 1706798431 DDSXTXBFOTVWCE-QAPCUYQASA-N 456.613 0.302 0 10 JCAE Cc1ncsc1CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CO)CC1 1707003393 DYCXKJDSSOPTCL-INIZCTEOSA-N 470.621 0.827 0 10 JCAE CCc1nn(C)c(OC)c1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](CC(N)=O)C1 1709013258 FXPCQPAZSLVCJN-CABCVRRESA-N 479.607 0.625 0 10 JCAE CCN(C)C(=O)Cn1c([C@@H]2COc3ccccc3O2)nnc1N1CCC(OCC(N)=O)CC1 1709905379 FRGFALCLPDAQBN-SFHVURJKSA-N 458.519 0.740 0 10 JCAE CCN(CCCn1c(C(=O)N2CCCC2)nnc1N1CCC(CC(N)=O)CC1)S(C)(=O)=O 1710139886 IAGVBBDJYVCWKI-UHFFFAOYSA-N 469.612 0.278 0 10 JCAE CCO[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCn2ccnc2C)C1 1710617251 GHVITNZSOZYPGT-QZTJIDSGSA-N 467.596 0.821 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(COc3ccccc3F)n2C[C@H]2CCOC[C@@H]2OC)CCO1 1711369490 HHTJEQJJIYDTFD-MNEFBYGVSA-N 463.510 0.999 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC2(S(C)(=O)=O)CC2)C1 1711442586 GJLPTFSYWFIXRX-OAHLLOKOSA-N 482.584 0.925 0 10 JCAE COCCN1C[C@H](Cn2c(-c3ccc(OC)c(OC)c3)nnc2N2CC[C@H](C(N)=O)C2)CC1=O 1712468548 FOPFSGTZKACVCJ-WBVHZDCISA-N 472.546 0.769 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@@]2(C)CN(C)C2=O)CC1 1722791337 ZNSIQNOTGDIDKQ-UZUQRXQVSA-N 491.593 0.733 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C2CC2)N(C)C)C1 1722832505 HGYZYFJLKGAEAC-DFQSSKMNSA-N 497.666 0.304 0 10 JCAE CC(C)(C)NC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2CCS(C)(=O)=O)CC1 1722973358 HTALOLOCWGKSMK-UHFFFAOYSA-N 455.585 0.189 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)C[C@@H]2COc3ccccc3O2)n1CC(=O)N1CCOCC1 1723571556 FYOHKLQUYICFRY-MRXNPFEDSA-N 458.519 0.551 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCNC(=O)C2)n1Cc1cccc2c1OCCCO2 1723953273 CYXDPLIPFAIJJQ-ZDUSSCGKSA-N 450.521 0.034 0 10 JCAE CCc1noc([C@H](C)N2CCN(c3nnc(C(=O)N4CCCC4)n3CC(=O)N(C)C)CC2)n1 1727634642 CLRTWBIQNLWIHP-HNNXBMFYSA-N 459.555 0.431 0 10 JCAE CCN1CCN(CCCn2c(Cc3ccncc3)nnc2N2CCN(C(=O)NC)CC2)CC1 1728638206 HFDPENWMDYGRLV-UHFFFAOYSA-N 455.611 0.753 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@@H]2CCC(=O)N2)n1CCc1nnc2n1CCCCC2 1729196953 BDQFQLGGTQPALE-HNNXBMFYSA-N 464.596 0.661 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(CN2CCCC2=O)n1C[C@@](C)(O)c1ccccc1Cl 1729545655 ICKXQTPYUFEAAX-HXUWFJFHSA-N 485.010 0.947 0 10 JCAE COc1cccc(C(=O)NCCn2c([C@@H]3CCC(=O)N3)nnc2N2CCCN(C(C)=O)CC2)c1 1730209973 FUTXQECKILVDPE-IBGZPJMESA-N 469.546 0.726 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C(F)(F)F)C3)n2CC2(O)CCCC2)C1 1731013829 HDUGCRBSCGSRKO-KBPBESRZSA-N 483.513 0.684 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H]1CCN(c2nnc([C@H]3CCOC3)n2CCNS(C)(=O)=O)C1 1741224299 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JCAE COC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCC[C@H](C)C2)C[C@H](C)O1 1301351816 DHYJEIALLKIRFS-XSLAGTTESA-N 458.629 0.860 0 10 JCAE CC(C)CN1C[C@H]2CN(c3nnc(C(=O)NC(C)C)n3C[C@@H](C)CN3CCOCC3)CCN2C1=O 1303175064 HAOSCIQCLLLRDW-VQTJNVASSA-N 490.653 0.967 0 10 JCAE CC(C)OCCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCN2CCSCC2)CC1 1303570197 BHQQFGKIVYNTOZ-GOSISDBHSA-N 451.641 0.825 0 10 JCAE CCc1nn(C)c(CC)c1Cn1c(C(=O)N2CCCC2)nnc1N1CCCN(S(C)(=O)=O)CC1 1306043815 CNKORCQVEJLPOB-UHFFFAOYSA-N 492.650 0.892 0 10 JCAE COc1ccc(CN2CCCN(C(=O)CN3CCC(n4cc(C(N)=O)nn4)CC3)CC2)cc1 1307935715 AUAKDBHJBHTTJA-UHFFFAOYSA-N 455.563 0.757 0 10 JCAE CCCNC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCO[C@@H](C)C1 1313480065 DVGXMOKSQVVHLP-JKSUJKDBSA-N 458.585 0.143 0 10 JCAE CCOC1CC(O)(Cn2c(C(=O)N3CCCC3)nnc2N2CCC(N(C)S(=O)(=O)CC)CC2)C1 1314250962 GOPSHIWABSEXHI-UHFFFAOYSA-N 498.650 0.694 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2cccc(OC(F)F)c2)nnc1N1CCN(C(=O)NC)CC1 1314549961 AYOCHPCLYJJTCE-UHFFFAOYSA-N 487.533 0.947 0 10 JCAE CNC(=O)N1CCN(c2nnc(COc3ccc(OC)cc3)n2C[C@@]2(O)CCN(C)C2)CC1 1315060657 DQFLSLISQWYMFR-JOCHJYFZSA-N 459.551 0.394 0 10 JCAE COc1cc(F)cc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@H](C(N)=O)C2)c1 1315337863 HXQZVTMWBFIHOG-CRAIPNDOSA-N 496.565 0.509 0 10 JCAE CS(=O)(=O)NCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H]1c1ccccc1 1316361625 CNSITOLDEZTMSI-MSOLQXFVSA-N 498.631 0.502 0 10 JCAE CC(=O)N1CCC(Cn2c(-c3noc4c3COCC4)nnc2N(C)CCS(C)(=O)=O)CC1 1359366167 XFOFHQAUNYMCKD-UHFFFAOYSA-N 466.564 0.745 0 10 JCAE CC(C)N1CCN(c2nnc([C@H]3CCOC3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1 1360152288 HCUZOYMBVWMPEA-IBGZPJMESA-N 455.563 0.576 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(CNC(=O)c3cnn(C)c3)CC2)n1C[C@@H]1CCCO1 1360680570 DYSOTBFHZFEGHW-QAPCUYQASA-N 494.622 0.447 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](NC(=O)C(C)(C)C)C2)n1CCN1CCOC[C@H]1C 1360694051 HIYHPNLGAXOENZ-SQNIBIBYSA-N 499.682 0.740 0 10 JCAE Cc1ccc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCN(C)C(=O)[C@H]2C)c(C)c1 1361284582 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C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C(F)(F)F)C2)n1CCCn1ccnn1 1360712536 ATEXMIJLFSCTTB-VXGBXAGGSA-N 452.463 0.338 0 10 JCAE CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CC[C@@H]3NC(=O)OC[C@H]3C2)c1 1448513302 GBLNFBXHXGTTPJ-WBVHZDCISA-N 452.533 0.404 0 10 JCAE CN(C[C@@H](O)CN1CCOCC1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 1465702306 GDKZDGJKSJGGAM-HXUWFJFHSA-N 453.605 0.945 0 10 JCAE COC[C@@]1(CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)OCCc2ccccc21 1468599125 DPQNBEZJVNDARG-GBXCKJPGSA-N 457.502 0.959 0 10 JCAE CC(=O)N1CCN(C(=O)CCNC(=O)N2CC(O)(c3ccc(Br)cc3)C2)CC1 1468946680 NZVCJZTUYOTMFH-UHFFFAOYSA-N 453.337 0.743 0 10 JCAE C[C@H]1CN(CCCn2c(C(=O)Nc3ccccn3)nnc2N2CCN(C)C(=O)C2)C[C@H](C)O1 1494517488 DZBMIJOUYTUDIP-IRXDYDNUSA-N 456.551 0.703 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1CCN1CCC[C@H]1C 1497069462 BHRNLFQLHBIVAM-MRXNPFEDSA-N 455.629 0.762 0 10 JCAE CCc1nsc(N2CCN(c3nnc([C@@H]4CCC(=O)N4)n3CC(=O)NCC(F)(F)F)CC2)n1 1499287455 BWWSHIDIAURDHX-NSHDSACASA-N 487.512 0.648 0 10 JCAE 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JCAE CC(=O)N1CCN(CCOc2ccc(CCNC(=O)NCC3([S@@](C)=O)CC3)cc2)CC1 1563909838 GHRZJSQETDFOOC-WJOKGBTCSA-N 450.605 0.982 0 10 JCAE CCC[C@@H]1CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)CCN1CCOC 1566513768 DTCOFVKLOSKOMB-GGPKGHCWSA-N 457.568 0.909 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(CC4CC4)n3CCS(C)(=O)=O)C[C@H]2C)CC1 1596144164 NDJLHXYUBMSQHR-APWZRJJASA-N 452.625 0.654 0 10 JCAE CC(C)[C@](C)(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CCOCC2)CC1 1598220035 GBNYSUHUJNKCBF-LAUBAEHRSA-N 455.625 0.888 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(NS(C)(=O)=O)CC2)n1CCCN1CCCCC1 1611688569 BFESKXZKJHRUGZ-MRXNPFEDSA-N 491.684 0.282 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2cccnc2)CCCO1 1612949616 AJSFFEARWBMOPJ-AEFFLSMTSA-N 450.565 0.864 0 10 JCAE CCc1nn(C)c(OC)c1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](NC(C)=O)C1 1613898938 ABRBUFCNQUBXTF-JKSUJKDBSA-N 479.607 0.638 0 10 JCAE CCCC(=O)NC[C@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCn2ccnn2)C1 1614319501 FXBSHVYBDDRBQY-QZTJIDSGSA-N 478.623 0.995 0 10 JCAE Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@H]2O)cc1 1616144114 QXZPHYBRBCTGLI-ZFMNYDKASA-N 452.504 0.608 0 10 JCAE COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)c1ccc(Br)c(S(C)(=O)=O)c1 1616561526 GIEPKKYPGCVJHK-NSHDSACASA-N 454.320 0.265 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)c3ccc(O)cc3)CC2)n1CCS(=O)(=O)N(C)C 1616896702 DSTFNFFLKLBBRX-UHFFFAOYSA-N 466.564 0.374 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2CCOC2)nnc1N1CCN(Cc2nc(C)c(C)o2)CC1 1617393859 ALXHDGJAPNOTAY-KRWDZBQOSA-N 467.596 0.648 0 10 JCAE CCS(=O)(=O)NCCn1c(CN2CCCC2=O)nnc1N1CCc2ccc(OC)cc2C1 1617399187 DPMWZZGIWUFWQG-UHFFFAOYSA-N 462.576 0.911 0 10 JCAE Cn1ccc(CCn2c(-c3cccc(S(C)(=O)=O)c3)nnc2N2CC[C@H](S(C)(=O)=O)C2)n1 1618420207 HVQYQJNXBURYPQ-SFHVURJKSA-N 478.600 0.948 0 10 JCAE NS(=O)(=O)c1cc(C(=O)N2CCS(=O)(=O)[C@H]3COCC[C@H]32)sc1Br 1626133729 GLCNKMIZTVWIBZ-XCBNKYQSSA-N 459.365 0.186 0 10 JCAE CS(=O)(=O)N1CCN(CCNC(=O)[C@@H]2CCCN(c3ncnc4sccc34)C2)CC1 1631127625 HZTXLIOXZYPSHW-OAHLLOKOSA-N 452.606 0.601 0 10 JCAE 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COC(=O)C[C@H]1CN(S(=O)(=O)C[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)CCO1 1660552994 CQYQLMQCCQNIOC-ROUUACIJSA-N 456.517 0.618 0 10 JCAE CN1CCN(CC(=O)N(C)c2ccc(NC(=O)N3CC[C@@H](NC(=O)NC4CC4)C3)cc2)CC1 1668799167 BMKZENJRNPMYAY-LJQANCHMSA-N 457.579 0.965 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)Cc2ccccc2)CC1 1690832183 ARWWKUHXPSFJSW-INIZCTEOSA-N 498.631 0.172 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CC[C@@]3(CCOC3)O2)[C@H](C)C1 1690832805 ORJLJGMJZRYPRC-RPWFAHAXSA-N 470.596 0.283 0 10 JCAE C[C@H](N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)N2CCOCC2)CC1)C(F)(F)F 1692753996 AGFKZAROQOZPIO-KBPBESRZSA-N 459.473 0.161 0 10 JCAE Cc1cc(CN2CCN(c3nnc([C@@H]4CN(S(C)(=O)=O)CCO4)n3CC(F)(F)F)CC2)on1 1693544846 GZEMPHJYTGUCBH-HNNXBMFYSA-N 493.512 0.792 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCc2cnn(C)c2)CCS1 1693815773 FDXPKMMPIWKWCJ-NVXWUHKLSA-N 469.637 0.919 0 10 JCAE C[C@@H]1CSCCN1c1nnc(C(=O)N2CCCC2)n1CCNS(=O)(=O)Cc1ccon1 1693856135 AVPAVUWNJPSSJK-CQSZACIVSA-N 469.593 0.563 0 10 JCAE CC[C@H](c1ccccc1)c1nnc(N(C)CCNS(C)(=O)=O)n1C[C@@]1(O)CCS(=O)(=O)C1 1694237927 DITIBMAQUNASLO-XLIONFOSSA-N 485.632 0.355 0 10 JCAE CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCn1ccnc1C)[C@H]1CCS(=O)(=O)C1 1695527785 DGIKWTNXQIVKDG-ZFWWWQNUSA-N 459.598 0.107 0 10 JCAE CCn1cc([C@H]2CN(c3nnc([C@H](C)NS(C)(=O)=O)n3CCC(=O)NC(C)C)CCO2)cn1 1695775482 HRXUFIMINQLAPY-DOTOQJQBSA-N 482.611 0.597 0 10 JCAE CCn1cc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(CCOC)[C@@H](C)C2)cn1 1695788692 CUPAUHOXXCNZEU-WMZOPIPTSA-N 451.597 0.602 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2CCCCS2(=O)=O)CC1 1695967262 GMTUEXHVJZIGDN-JKSUJKDBSA-N 489.620 0.426 0 10 JCAE CN(C)C(=O)CCn1c(CNC(=O)c2cccs2)nnc1N1CC[C@@H](CN2CCOCC2)C1 1696585786 DOSGOHPIQZCPJJ-KRWDZBQOSA-N 475.619 0.906 0 10 JCAE Cn1cnnc1[C@@H]1CCCN1c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)NCC(F)(F)F 1696872664 HDMDYPMBDLXCAZ-NEPJUHHUSA-N 476.485 0.329 0 10 JCAE CO[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C)O[C@@]2(CCOC2)C1 1697121014 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CC(C)(C)OC(=O)N1CC(n2cnc(C(=O)NC[C@@H]3[C@@H](O)[C@H](O)CN3C(=O)OC(C)(C)C)c2)C1 2233974279 KIMLFROMLKQZGN-BRWVUGGUSA-N 481.550 0.746 0 10 JCAE COC(=O)[C@@H](CS(=O)(=O)N[C@@H]1CON(C(=O)OC(C)(C)C)C1)NC(=O)OCc1ccccc1 2244232615 SIMWEMAUEMIQRA-JKSUJKDBSA-N 487.531 0.925 0 10 JCAE C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)NCC(F)(F)C1(O)CN(C(=O)OC(C)(C)C)C1 2250785513 QKOMSSYEOPPDEV-NEPJUHHUSA-N 453.483 0.994 0 10 JCAE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](O)CN1C(=O)[C@@H]1CO[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O1 2265135492 MLIHNYCGAADZNQ-MTSZKFMLSA-N 471.551 0.876 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](NC(=O)[C@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)C1 2310485341 CWPVFLNVGNLPDF-LJIZCISZSA-N 459.540 0.204 0 10 JCAE CC(=CC(=O)N[C@H](C)C(=O)N1CCC(C(N)=O)CC1)c1cccc(S(=O)(=O)N(C)C)c1 2331343847 XTHKFNASJSAZPA-OAHLLOKOSA-N 450.561 0.569 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCCO[C@@H]2[C@H]1NC(=O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2332881233 FKCXFGGQCVDOMX-ZUKRZWFUSA-N 471.551 0.514 0 10 JCAE 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1125983241 BNPITUFMXMHIGY-CYBMUJFWSA-N 452.455 0.972 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NC[C@@H](O)C3CCOCC3)ccc2F)CC1 1149942409 ARBBHVNLVCBKGJ-GOSISDBHSA-N 457.524 0.196 0 10 JCAE COC(=O)CCNC(=O)[C@H]1CS[C@H](C)N1C(=O)CN1C(=O)C(F)(F)Oc2ccccc21 1161022786 HXTPKQKOXCTILR-DGCLKSJQSA-N 457.455 0.974 0 10 JCAE CN1CCN(CCCN(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1 1192987672 DKYGEOARJLBYIZ-UHFFFAOYSA-N 455.600 0.228 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCCS(=O)(=O)C2)C1 1286850545 HGPHWHAXWBGONC-KZNAEPCWSA-N 487.648 0.310 0 10 JCAE CC(=O)N1CCN(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)CCc2ccccc2F)CC1 1286888549 BWUPFZAMOAIFNC-QGZVFWFLSA-N 495.625 0.870 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)CC[C@@H]3C2)n1CCOc1ccc(Cl)cn1 1288868291 DCSZDWUECPWSJU-DZGCQCFKSA-N 483.982 0.827 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCCN(S(C)(=O)=O)CC3)n2CCS(=O)(=O)CC2CC2)n1 1290639396 HYPDVZYADBJEON-UHFFFAOYSA-N 499.663 0.436 0 10 JCAE CC[C@H](C)NC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](OC)C1 1291817614 ICKPCIYSDLONQW-GVDBMIGSSA-N 472.612 0.531 0 10 JCAE CC[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(N(CC)S(C)(=O)=O)CC1)OC 1292221552 BJVYUESGBWBFGD-DOTOQJQBSA-N 477.653 0.856 0 10 JCAE CC[C@@]1(C)CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cc(C)no2)CCO1 1292368000 GFZYJZVRZLWGOT-LPHOPBHVSA-N 454.553 0.961 0 10 JCAE CCOC1CC(O)(Cn2c(Cc3cccnc3)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)C1 1296963245 GXNMLBWVZBGLNO-AFJQURTJSA-N 464.592 0.664 0 10 JCAE CN(C)c1cccnc1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCCN(S(C)(=O)=O)CC1 1298065816 AICOLLOPWIIALP-INIZCTEOSA-N 497.647 0.161 0 10 JCAE CNC(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(CCN2[C@@H](C)CC[C@@H]2C)CC1 1299258743 AFPTWNMIRCVSEI-OALUTQOASA-N 460.627 0.531 0 10 JCAE COc1ccc(Cn2c(C(=O)N3CCCC3)nnc2N2CC[C@H](C(N)=O)C2)c(OC)c1OC 1300183439 HZRWGIXDQFNSFJ-HNNXBMFYSA-N 458.519 0.900 0 10 JCAE COc1cccc(CCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS(=O)(=O)CC2)c1 1300414866 FKLOBNODSJRTOX-GOSISDBHSA-N 499.615 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DZOOKDURHYQSRQ-UHFFFAOYSA-N 497.648 0.820 0 10 JCAE C[C@H]1CN(c2nc(=NCCN3CCOCC3)[nH]c(=Nc3cccc(N(C)C)c3)[nH]2)C[C@H](C)O1 1871618897 OMJVZLQIMKTCSH-ROUUACIJSA-N 456.595 0.883 0 10 JCAE CC(C)(C)c1cccc(N=c2[nH]c(N3CCC(C(N)=O)CC3)nc(=NCCOCCO)[nH]2)c1 1871643931 YUCCOKMAZRXLEF-UHFFFAOYSA-N 457.579 0.879 0 10 JCAE CCOC(=O)N1CCN(c2nc(=NC[C@@H](C)O)nc(Nc3ccc(N4CCN(C)CC4)cc3)[nH]2)CC1 1871656563 DUWVDHSKOCYJSG-GOSISDBHSA-N 499.620 0.860 0 10 JCAE CCCCN(CCO)c1nc(=NCCCN2CCOCC2)[nH]c(=Nc2ccc3c(c2)OCCO3)[nH]1 1871712297 YZKQZHOSWAARLZ-UHFFFAOYSA-N 487.605 0.963 0 10 JCAE O=C(Nc1ccc2c[nH]nc2c1)C1CCN(C(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)CC1 1872948929 ORBUCNHPLRCYBQ-AEFFLSMTSA-N 473.555 0.776 0 10 JCAE COCCCN1C[C@@H](C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)CC1=O 1872996194 XXKGYGMBTXYREB-ROUUACIJSA-N 474.533 0.734 0 10 JCAE Cn1cc(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2S(C)(=O)=O)nc1Br 1877659894 QAOMWAYQDPTGIU-GXSJLCMTSA-N 451.343 0.945 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)N1CCNC(=O)C12CCN(C(=O)OC(C)(C)C)CC2 1879137299 QBFGQHAYECPNMZ-HNNXBMFYSA-N 470.567 0.990 0 10 JCAE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NCc2nccc(N3CCOCC3)n2)cc1 1891064354 HUPGUFITSOOBGF-UHFFFAOYSA-N 493.586 0.527 0 10 JCAE Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1 1892274745 RLXRMZWNBIOMGG-QGZVFWFLSA-N 498.627 0.613 0 10 JCAE O=C([C@@H]1CCCN1S(=O)(=O)c1cccc(F)c1)N1CCN(S(=O)(=O)N2CCCC2)CC1 1892348194 HSHRQQRSZNAHBS-SFHVURJKSA-N 474.580 0.464 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@]1(C(=O)O)CCS(=O)(=O)C1 2009991013 KHKBOCJKRYLEDZ-YWZLYKJASA-N 456.517 0.855 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(C=CC(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 2042439905 JZRRCPXDFRGEFJ-MRXNPFEDSA-N 458.558 0.577 0 10 JCAE CC(C)(C[C@H](CN)N1C[C@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C1)NC(=O)OC(C)(C)C 2074316553 VLMUWKLNXZAJHB-JHJVBQTASA-N 453.506 0.861 0 10 JCAE CC[C@H]1N(C(=O)OC(C)(C)C)C[C@]1(CN)N1C[C@@H](NC(=O)C(F)(F)F)C[C@H](C(N)=O)C1 2076343443 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CC(C)(C)OC(=O)N[C@H]1C[C@@H](C(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)[C@@H]2C[C@H]12 2312326174 OWDPBMRYOTZKBG-ADMHOZKXSA-N 455.552 0.993 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H]2ON=C(CNC[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)[C@H]2C1 2312328222 JWEXAEXKWXCJAF-USACIQFYSA-N 456.540 0.539 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1COC[C@]1(NCC1(C(N)=O)CN(C(=O)OC(C)(C)C)C1)C(=O)O 2325134980 SRWNPRZCVIYWQM-FKIZINRSSA-N 458.512 0.045 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)CN[C@]1(C(=O)O)CC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21 2350852056 XHVKYGYGHZHCEZ-ZCCHDVMBSA-N 473.567 0.924 0 10 JCAE Cn1nc(Br)c(=NC(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CC(C)(C)S2(=O)=O)[nH]1 2368972119 CSVIVOZEGZGEHW-VIFPVBQESA-N 466.358 0.751 0 10 JCAE CC(C)(C)OC(=O)N1CCC(NC(=O)[C@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)(C(=O)O)CC1 2380427403 CTVIAOKSQDTHAO-ZNMIVQPWSA-N 487.550 0.688 0 10 JCAE CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@H](CC(N)=O)C(=O)O)CC1 15954067 DEAUEQAXVCGBBN-QZTJIDSGSA-N 490.557 0.806 0 10 JCAE biogenic CC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)[C@@H]1[C@@H](C)C[C@@H]1OC(=O)[C@@H](CN3CCOCC3)[C@@H]1[C@H]2OC(C)=O 16028970 KVLRJOGIOLEIDD-NQISBJANSA-N 453.532 0.767 0 10 JCAE biogenic O=C(COc1ccccc1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1 25409511 NHGLGMGVYYASCQ-WAGURGNTSA-N 490.480 0.949 0 10 JCAE biogenic Cc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)cc1 35481867 CTNRVGVRAKPWSN-UHFFFAOYSA-N 486.550 0.897 0 10 JCAE O=C(NCc1cn(-c2ccc(F)cc2)nn1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O 96273811 IPWMYOJQVHCYRC-JYJNAYRXSA-N 460.447 0.059 0 10 JCAE COc1ccccc1N1CCN([C@@H]2[C@H](CNS(=O)(=O)c3cccs3)O[C@H](CO)[C@@H]2O)CC1 207279252 WLICAPZSKVTMOX-ZSXPUABSSA-N 483.612 0.346 0 10 JCAE OC[C@@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O 210090245 YZGOOQZXQOPQNT-UTZDURCISA-N 466.914 0.717 0 10 JCAE CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1 504057411 MDQTWHNXRPHRNC-AVDZWTPASA-N 480.452 0.803 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c[nH]2)CC1 524350634 AKOXHGHBMZJEPJ-UHFFFAOYSA-N 455.562 0.136 0 10 JCAE O=C(CNC(=O)c1ccccc1)N[C@H]1CCN[C@H](C(=O)CCN2C(=O)c3ccccc3C2=O)C1 585827745 HSIAHGORLYXUFK-PXNSSMCTSA-N 462.506 0.909 0 10 JCAE CCOC(=O)N1CCC(NC(=S)NCCNC(=O)CCN2C(=O)c3ccccc3C2=O)CC1 586403987 SGWAYUZOBROTCN-UHFFFAOYSA-N 475.571 0.874 0 10 JCAE C[C@H]1CSCCN(C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 1140053416 CYAOORHNGGQIEX-UKRRQHHQSA-N 457.574 0.582 0 10 JCAE Cn1c(CCC(=O)N(CCO)C2CCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 1154536328 DOEOHGGJAHNFOI-UHFFFAOYSA-N 450.561 0.900 0 10 JCAE C[C@@H]1CN(S(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)C[C@H]1CS(N)(=O)=O 1195493980 RTUFIOMWSRXJMW-KGLIPLIRSA-N 457.574 0.495 0 10 JCAE C[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](C)(C(N)=O)C1)Oc1ccccc1 1288651081 DQLBNVTWMBTZBP-NRJQMVOHSA-N 492.602 0.780 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(N3CCCCC3)CC2)n1Cc1nncn1C 1288825144 BGEAGFGLRMSDJX-HNNXBMFYSA-N 451.601 0.520 0 10 JCAE COc1ccc(S(=O)(=O)NCCC(=O)N2CCN(CCN3CCCC3)CC2)cc1OC 1290287990 ADZREOFLFOPINS-UHFFFAOYSA-N 454.593 0.612 0 10 JCAE Cc1nccn1CCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1290517387 DWJVIELGYFXOKJ-GOSISDBHSA-N 457.583 0.364 0 10 JCAE O=C(CNS(=O)(=O)c1cccnc1)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 1292308512 GDJAAEGFCJUILE-IBGZPJMESA-N 458.588 0.816 0 10 JCAE CCN(c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@]1(O)CCS(=O)(=O)C1)C(C)C 1295156353 HSHPFOAEBYDHCZ-HXUWFJFHSA-N 485.632 0.980 0 10 JCAE CCN(CC)C(=O)CN1CCCN(c2nnc([C@@H]3CCOC3)n2CC2(C(N)=O)CCOCC2)CC1 1295333951 FAMPCNBFHFSFMH-LJQANCHMSA-N 491.637 0.445 0 10 JCAE C[C@@H](CCNS(=O)(=O)c1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 1296982344 BIPJVRCIZFDRBI-AWEZNQCLSA-N 451.526 0.704 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CC[C@H](CO)O2)C1 1301654850 QZBPNHNHUCRUNG-XLAORIBOSA-N 455.581 0.025 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C)c3ccccc3C2)n1CCNC(=O)C1CC1 1303858822 GSYZBAHMVWRTTK-HNNXBMFYSA-N 461.592 0.871 0 10 JCAE C[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccc(F)c2)CCN1S(C)(=O)=O 1303864645 FDZOYOOXQHKVFN-UONOGXRCSA-N 474.584 0.546 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)N(C)C[C@H]3C2)n1CC1(O)CCCCCC1 1303865418 AAZWOYWFUZKDLO-CVEARBPZSA-N 469.612 0.530 0 10 JCAE COc1cc(OC)cc(N2CC[C@@H](NC(=O)N[C@@H]3CCN(c4cc(C)nn4C)C3=O)C2=O)c1 1312126827 CSUZQGKSHROICJ-QZTJIDSGSA-N 456.503 0.956 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(C)(C)CC)C1 1314001504 GTDUZJTWMQDHKP-KBPBESRZSA-N 450.631 0.843 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(-c3cnn(C)c3)nnc2N2CC[C@H](S(C)(=O)=O)C2)c1 1315063430 GRQZOWGOTGXZHK-KRWDZBQOSA-N 479.588 0.258 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(-c3cnccn3)nnc2N2CCO[C@H](COC)C2)c1 1315063447 HDBCZNUNYLHBRV-INIZCTEOSA-N 459.532 0.543 0 10 JCAE COCC1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)CC[C@H]3C2)CCOCC1 1315842276 DRDMUMRFFCCHFE-HOTGVXAUSA-N 470.596 0.143 0 10 JCAE CS(=O)(=O)N1CCCN(c2nnc([C@@H]3CCCCO3)n2CCCN2CCC(O)CC2)CC1 1316352264 CHUBYVZEHNKGHF-IBGZPJMESA-N 470.640 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CCOC(=O)Nc1ccc(N(Cc2ccc(F)cc2)[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)nc1N 575416787 HUIFNWVVUMTVKA-NLEPDTAZSA-N 480.449 0.270 0 10 JCAE CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl 583926128 CSIICRXBZDLZNC-QWRGUYRKSA-N 475.328 0.882 0 10 JCAE COCc1nnc(NC(=O)C[S@@](=O)CC(=O)c2ccc3c(c2)N(C)C(=O)[C@H](C)O3)s1 586354089 UMILYYIVBUYVKY-ZJPIPACBSA-N 452.514 0.998 0 10 JCAE CCc1cccc(OC[C@@H](O)Cn2c(N[C@H](CCC(=O)O)C(=O)O)nc3c2c(O)nc(=O)n3C)c1 606629660 DPBSOPAANGJBSJ-DZGCQCFKSA-N 489.485 0.568 0 10 JCAE CC(C)(C)OC(=O)N1CCC[C@](CO)(NS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)C1 711647910 RBRKFDVMSYJSHV-NRFANRHFSA-N 467.544 0.964 0 10 JCAE CC(C)(C)OC(=O)NCC(=O)NCC(=O)N1CCN(C(=O)COc2ccc(F)cc2)CC1 1141664918 GPTIYRLYGKVQOX-UHFFFAOYSA-N 452.483 0.516 0 10 JCAE C[C@H](O)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCc1ccncc1OC[C@@H]1CCOC1 1141686952 GLUJJXVPAFNPIK-PMUMKWKESA-N 455.558 0.903 0 10 JCAE Cc1oc(C(=O)N(C)CCN(C)c2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N(C)C 1159696380 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C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2COCCO2)C[C@H](C(F)(F)F)O1 1291253115 DKSUGGXCVFICAZ-YIYPIFLZSA-N 454.471 0.752 0 10 JCAE C[C@H](NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C\c1ccccc1)c1cnn(C)c1 1293854320 BVDVHKIFQSJSGZ-OCDJRVHSSA-N 454.574 0.991 0 10 JCAE Cn1ccc(N2CCC[C@H](NC(=O)CN3CCN(C(=O)OCc4ccccc4)CC3)C2=O)n1 1294007307 BZBPXHCRDSFGFP-IBGZPJMESA-N 454.531 0.986 0 10 JCAE CCN1CCN([C@@H](C)Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)CC2CC2)CC1 1296131011 IAMAGCGNUBPMPX-HKUYNNGSSA-N 469.656 0.483 0 10 JCAE CCNC(=O)C1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC(N(C)C(C)=O)CC2)CCC1 1296255980 AUWILSMKLVFPGO-OAHLLOKOSA-N 483.639 0.642 0 10 JCAE CC(C)(C)OC(=O)N1CC(NC(=O)CC[S@](=O)c2ccc3c(c2)OCCO3)(C(N)=O)C1 1296385717 GYEGMJJAGOBBMU-HKBQPEDESA-N 453.517 0.547 0 10 JCAE CCO[C@@]1(c2nnc(N3CCS(=O)(=O)CC3)n2CC2(C(=O)N(C)C)CCCC2)CCOC1 1296671687 IAUDXXRWNJSXEA-NRFANRHFSA-N 469.608 0.814 0 10 JCAE CCOc1ccccc1OCc1nnc(N2CCO[C@@H](C(=O)NC)C2)n1C[C@H]1COCCO1 1296881945 AOAQNOVOIDDHQS-QFBILLFUSA-N 461.519 0.622 0 10 JCAE CCOCc1nnc(N(C)C2CCN(S(C)(=O)=O)CC2)n1Cc1ccc(C(N)=O)cc1 1297043307 GXQPJMYXPTYZTJ-UHFFFAOYSA-N 450.565 0.822 0 10 JCAE CCOC[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCCC2)C1 1297374040 CSRRTYQXCMBHAZ-MOPGFXCFSA-N 470.640 0.960 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(C)c1 1297685563 BCJADEKVOQAFNM-SFHVURJKSA-N 485.632 0.839 0 10 JCAE CN(C)S(=O)(=O)c1cccc(-c2nnc(N3CCCOCC3)n2CC2(C(N)=O)CCOCC2)c1 1298096164 AUIYMAICBPOWHG-UHFFFAOYSA-N 492.602 0.704 0 10 JCAE CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2CCN(CC(F)(F)F)CC2)CC1=O 1298892603 GYQXNDQNZIGTMJ-HNNXBMFYSA-N 478.541 0.733 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(Cl)cc2)CCO1 1299145186 HTRYYEMYGAPDOL-IAGOWNOFSA-N 498.993 0.264 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2cn3ccccc3n2)nnc1N1CCCC[C@@H](S(C)(=O)=O)C1 1299313126 BXDIUDKSLUJDRH-QGZVFWFLSA-N 495.631 0.469 0 10 JCAE CO[C@H](C)c1nc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCN(S(C)(=O)=O)CC2)cs1 1299522292 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451.531 0.790 0 10 JCAE Cc1ccc(OCc2nnc(N(C)CCS(C)(=O)=O)n2C[C@@]2(O)CCS(=O)(=O)C2)cc1 1542458347 BKVKUKHSFFUOFH-IBGZPJMESA-N 472.589 0.196 0 10 JCAE Cc1cccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@H](S(C)(=O)=O)C2)c1 1542659501 DDYLLGFLRZHFCM-OALUTQOASA-N 497.643 0.981 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCN(S(C)(=O)=O)CC3)n2CC2([S@](C)=O)CCC2)n1 1543066403 CIAGOSKREZHDGY-PMERELPUSA-N 469.637 0.523 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(=O)N[C@@H]3CCC[C@H](C)C3)CC2)n1CC(=O)N(C)C 1543922489 GETATOGXXUXSMI-ZWKOTPCHSA-N 476.626 0.321 0 10 JCAE CC[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC2(CC1)COC(=O)N2)OC 1545991952 CGLKIKDRBGNAFE-CABCVRRESA-N 472.568 0.115 0 10 JCAE CCc1nnc(N2CCC(O)(C(F)(F)F)CC2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1546482152 CSKWQMVJVVBYMV-UHFFFAOYSA-N 454.453 0.998 0 10 JCAE CCC[C@H](C)C(=O)NCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1546853705 BWGFNLWUBXGZGF-ROUUACIJSA-N 477.610 0.796 0 10 JCAE CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](N1CCOCC1)C(F)(F)F 1547331042 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COC(=O)[C@@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C)[C@@H](C)O 1558328486 HLYNAYGJWMGKCR-SWHYSGLUSA-N 451.339 0.791 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N3CC[C@H](c4nc[nH]n4)C3)ccc2F)CC1 1570537520 CWDVNYGCYAEBHQ-HNNXBMFYSA-N 450.496 0.426 0 10 JCAE CC(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](CN(C)S(C)(=O)=O)C1 1607418158 IEIBSCOMNOQFKT-IRXDYDNUSA-N 492.668 0.375 0 10 JCAE CC(C)CN1CCC[C@H](Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)CC(=O)N2CCOCC2)C1 1607454845 DEIQQVJNONLXAO-OALUTQOASA-N 461.611 0.892 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCS(=O)(=O)C3(CCCCC3)C2)n1CCS(C)(=O)=O 1609513586 HTDDUVNNRFZUFH-UHFFFAOYSA-N 461.610 0.399 0 10 JCAE Cc1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@@H](C(N)=O)C2)cc(N2CCCC2)n1 1611947192 HBOIXBDWVWFZMR-DOTOQJQBSA-N 476.607 0.552 0 10 JCAE CCc1ccc(-c2nnc(N3CCN(C(=O)COC)CC3)n2CC2(O)CCS(=O)(=O)CC2)cc1 1613783061 FKAMCKBATVXONP-UHFFFAOYSA-N 491.614 0.742 0 10 JCAE CCc1nn(C)c(OC)c1Cn1c([C@H]2CCOC2)nnc1N1CCN(CC(=O)N(C)C)CC1 1613899215 HWDBKFWCGWMKTL-INIZCTEOSA-N 460.583 0.345 0 10 JCAE CCCNC(=O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1614987640 FEUZEPZLOZOGAP-MRXNPFEDSA-N 489.602 0.623 0 10 JCAE COc1ccc(CCNC(=O)[C@H]2CC(=O)N[C@@H](C)C(=O)NCCCOc3ccccc3C(=O)N2)cc1 1615077057 JKGPXJIFYRCXPL-LAUBAEHRSA-N 496.564 0.946 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCCC[C@@H](S(C)(=O)=O)C1 1615908751 IEIJZQWFCZRWLT-CABCVRRESA-N 454.597 0.795 0 10 JCAE CNS(=O)(=O)c1cccc(NC(=O)[C@H](C)NC(=O)[C@H]2CN(C(=O)C(C)(C)C)CCO2)c1 1616330233 FOBOTHATLYYOHP-XJKSGUPXSA-N 454.549 0.311 0 10 JCAE CN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 1617065167 GLZPYRGPEUPFGQ-UHFFFAOYSA-N 450.542 0.257 0 10 JCAE Cn1cnc(S(=O)(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)c1 1618450355 BEDJFPUAWJGUIK-IBGZPJMESA-N 455.540 0.742 0 10 JCAE COCCC1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(S(C)(=O)=O)CC2)CCCC1 1619782636 DSXCTDBEPCVARB-INIZCTEOSA-N 492.668 0.567 0 10 JCAE COCCN1C[C@H](Cn2c(CCc3ccc(OC)cc3)nnc2N2CCS(=O)(=O)CC2)CC1=O 1619930339 GRYUPAUWKQCOQR-LJQANCHMSA-N 491.614 0.802 0 10 JCAE CS(=O)(=O)[C@@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2CCS(=O)(=O)CC2CC2)C1 1620154378 DHVCRHDXWDDUSV-HUUCEWRRSA-N 459.594 0.067 0 10 JCAE CNS(=O)(=O)C1CCN(C(=O)Nc2ccc(C(=O)NCC(=O)N(C)C)c(Cl)c2)CC1 1623237620 FJTDAWAQUIWPFA-UHFFFAOYSA-N 459.956 0.704 0 10 JCAE COc1ccccc1NC(=O)CN1CCN(C(=O)c2c(C)oc(C)c2S(N)(=O)=O)CC1 1623697657 FPEMBWHHSNXJKL-UHFFFAOYSA-N 450.517 0.949 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(C(=O)[C@@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)CC1 1628745705 HOVDFOFPEBWSRJ-HKUYNNGSSA-N 455.552 0.603 0 10 JCAE CN1CCN(S(=O)(=O)c2ccccc2CNC(=O)N2CCC[C@@H](CNC(N)=O)C2)CC1 1631534024 BJSILPBCFXRBDU-INIZCTEOSA-N 452.581 0.213 0 10 JCAE COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCCN1C(=O)Cc1ccc(S(N)(=O)=O)cc1 1636045128 CJEIIJDGCXDYLK-MRXNPFEDSA-N 455.533 0.888 0 10 JCAE O=C(CN1CC[C@@H](CN2CCCC2=O)C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 1643897831 HTUJPEUQHZAOTM-QGZVFWFLSA-N 450.561 0.590 0 10 JCAE COCC[C@H]1COCCN1CC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 1645837853 ATHWAWDVEHALGV-KRWDZBQOSA-N 457.549 0.392 0 10 JCAE Cn1ccc(N2CCC[C@@H](NC(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)C2=O)n1 1669572758 BCORQLSMRDMCNP-LJQANCHMSA-N 453.547 0.559 0 10 JCAE CCOC(=O)C1([S@](C)=O)CCN(C(=O)NCCN2Cc3ccccc3OCC2=O)CC1 1675980954 GGTQPHIFYFJCDD-HKBQPEDESA-N 451.545 0.893 0 10 JCAE CN(C)C1(CNC(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)Cc2ccccc2C1 1678021350 BRLICZIUWKEMKT-FQEVSTJZSA-N 450.605 0.922 0 10 JCAE COCCN(C(=O)NCc1cccc(OCCN2CCOCC2)c1)[C@@H]1CCS(=O)(=O)C1 1683172281 DXOCTYHZJAWHTO-LJQANCHMSA-N 455.577 0.743 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)C1 1690809259 FTPWLJLIPBXSMO-OKZBNKHCSA-N 487.648 0.452 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1Cc1ccc2c(c1)OCO2 1692533824 FGUUKZVBZGNSBY-AWEZNQCLSA-N 464.548 0.663 0 10 JCAE Cc1cnn([C@H]2CCCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CCCS(C)(=O)=O)C2)c1 1693296676 GCHAUETUAXZIAB-HOTGVXAUSA-N 473.625 0.669 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(C(=O)COC)CC2)n1C[C@@]1(O)CCSC1 1694346112 HSGAGXQDXVEFTC-FQEVSTJZSA-N 454.597 0.360 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN([C@H](C)c3nc(C)no3)CC2)n1CC(=O)N(C)C 1694347071 CBCGWIDBYLGKTP-CQSZACIVSA-N 461.571 0.859 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C)cc1 1694786298 CBFDTWZFDZSIKD-ZWKOTPCHSA-N 462.576 0.683 0 10 JCAE CCO[C@]1(c2nnc(N(C)[C@@H]3CCS(=O)(=O)C3)n2CCC(=O)N[C@@H](C)CC)CCOC1 1696023816 BSQQLZHZVATMTE-RZQQEMMASA-N 457.597 0.858 0 10 JCAE CCOCc1nnc(N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)n1CCC(=O)N1CCOCC1 1696333971 GSEISINZLZQZIP-HXUWFJFHSA-N 491.637 0.587 0 10 JCAE CN(C1CCN(c2nnc(-c3ccc[nH]3)n2CC2(CS(C)(=O)=O)CC2)CC1)S(C)(=O)=O 1696649974 HHRFPDPKHSKHIK-UHFFFAOYSA-N 470.621 0.958 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc(C2CCN(c3ncccn3)CC2)n1CCc1n[nH]c(C)n1 1696910490 FKPYRAHEBKGYRW-HNNXBMFYSA-N 467.582 0.940 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(COc3cc(C)cc(C)c3)n2CCN2CCCS2(=O)=O)CCO1 1696969466 CTFKKCGTXVAPAE-LJQANCHMSA-N 492.602 0.461 0 10 JCAE CNC(=O)CC1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@]2(O)CCO[C@H]2C)CC1 1696972379 GMUZRKHAYLGYNC-OYHNWAKOSA-N 457.535 0.818 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccccn2)nnc1N1CC[C@H](NC(=O)OC(C)(C)C)C1 1697022110 FIYZHFQDMPYPIG-AWEZNQCLSA-N 451.553 0.993 0 10 JCAE COC[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2ccc(C)cc2)CCO1 1697901659 IFLQRSAZHSZDLU-OALUTQOASA-N 477.587 0.770 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H]2c2ccc(O)cc2)n1CCN1CCCS1(=O)=O 1706881589 HCRCNPQOXYMZIW-YJBOKZPZSA-N 498.631 0.971 0 10 JCAE Cc1nc(C)c(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC[C@@H](C(N)=O)C2)s1 1707734844 COHGYYHQSVHZKN-TZMCWYRMSA-N 455.610 0.906 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3nnc(C)n3C[C@H]3CCN(S(C)(=O)=O)C3)CC2)cs1 1707774719 CZXYCENTBAUHOD-HNNXBMFYSA-N 489.649 0.144 0 10 JCAE CCN(C)C(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](N(C)C(=O)OC(C)(C)C)C1 1709898095 HZXBJQKKXRWEML-LSDHHAIUSA-N 487.627 0.812 0 10 JCAE CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCC(C)CC1)[C@H]1CCS(=O)(=O)C1 1709957186 BFFMCTZWQIWDRV-ROUUACIJSA-N 473.665 0.926 0 10 JCAE CCS[C@@H]1CCCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)N(C)C)C1 1710949531 FCDLQNWJAMSTMS-HZPDHXFCSA-N 474.653 0.811 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCc2ccc(S(C)(=O)=O)cc2)CC1 1712104737 CAHKMDJXCSOXER-GOSISDBHSA-N 490.586 0.170 0 10 JCAE CC(=O)N1CCN(CCn2c(COc3ccccc3F)nnc2N2CCC[C@@H](C(N)=O)C2)CC1 1722798638 FDRHVABTBQTOTC-GOSISDBHSA-N 473.553 0.862 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(O)CCN(C(C)C)CC2)C1 1722830322 AJSATHPRZIMAPG-VQTJNVASSA-N 496.678 0.768 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2CCc2cccnc2)CCO1 1722842387 ICOVVJMSOUAYON-SFHVURJKSA-N 450.503 0.904 0 10 JCAE CC(C)NC(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)N2CCCCC2)CC1 1723627171 GHMDURKASFKJON-UHFFFAOYSA-N 488.637 0.563 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(O)(C(F)(F)F)CC2)n1CCN1CCOC[C@H]1C 1723927308 BOKLFCSOVMTBEH-KGLIPLIRSA-N 484.545 0.503 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1CCN1CCCCC1 1723946975 CVZCDQPOGYIXJC-OALUTQOASA-N 496.682 0.117 0 10 JCAE CCc1ccccc1OCc1nnc(N2CCN(CC(=O)N(C)C)CC2)n1CCS(C)(=O)=O 1727422205 CGTSCVRCRJNMOI-UHFFFAOYSA-N 478.619 0.674 0 10 JCAE CCCC(=O)N[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NC(C)C)C1 1727878118 CZGANMHYROVFFU-SJORKVTESA-N 499.638 0.021 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(Cc3cccnc3)n2C[C@]2(O)CCO[C@H]2C)CC1 1728402486 CHKNYRUTZMBDCS-YADARESESA-N 471.606 0.794 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CC(C)C)C(=O)[C@H]3C)n2CCS(C)(=O)=O)CCOC1 1728815687 CMGHMOJMQZLWPR-UZLBHIALSA-N 457.597 0.668 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CC1CC1 1729541888 HELSLGVZGJMRPM-UHFFFAOYSA-N 456.594 0.591 0 10 JCAE CN(CCN1CCOCC1)c1nnc(C2CCN(c3ncccn3)CC2)n1CC(=O)NCC(F)F 1729542661 DHSAADUIZYLCSU-UHFFFAOYSA-N 493.563 0.602 0 10 JCAE COC1(C)CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2csc(C)n2)C1 1729932183 FFYFILKACWBNQG-HNNXBMFYSA-N 456.594 0.844 0 10 JCAE COCC[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2ccn(C)n2)C1 1730656171 FPICBALHYHXFAR-FUHWJXTLSA-N 467.596 0.450 0 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JCAE O=C(N[C@H](CS(=O)(=O)N1C[C@@H]2[C@H](CCCS2(=O)=O)C1)C(=O)O)OCc1ccccc1 2286026521 NSRVABAVKBFDBS-BZUAXINKSA-N 460.530 0.205 0 10 JCAE CC(C)(C)OC(=O)N1CC(CO)(C(=O)NC[C@@]23COCCN2CCN(C(=O)OC(C)(C)C)C3)C1 2288208909 RVSPGHHCBASVKB-HSZRJFAPSA-N 484.594 0.654 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1COC[C@@]1(C)C(=O)NC[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2312322921 BESSTMGPOSFLJT-GIVCWLBQSA-N 459.540 0.374 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)N=[S@](C)(=O)N1CCN(C(=O)OC(C)(C)C)CC1 2320909520 BVDDRDKEMDJHFQ-YTTGMZPUSA-N 480.584 0.327 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1COC[C@]1(N[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CO)C(=O)O 2324902233 LXVIRSUMDTXPRY-FQSKDFRHSA-N 459.540 0.941 0 10 JCAE CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCN(C(=O)[C@@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)C1 2331522681 YWOGEPMJMFDVHI-BWNADHONSA-N 473.523 0.298 0 10 JCAE C[C@H]1OC2(C(=O)NC[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)CC1(NC(=O)OC(C)(C)C)C2 2334164961 NULMHSLIFQMHRZ-BBNGCFBASA-N 471.551 0.659 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H]1C(=O)N1CC[C@@H](N2CCN(Cc3ccccc3)CC2)C1 2357888297 MXBVTFWQOASXGV-YUMYIRISSA-N 474.602 0.746 0 10 JCAE COCCn1nc(Br)nc1[C@@H](NN)c1cnn(C)c1I 2382107557 VOPOENIEUWXAFC-ZETCQYMHSA-N 456.086 0.578 0 10 JCAE COCC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O 4277858 VXIZKMIFLKQVOH-PMACEKPBSA-N 494.614 0.475 0 10 JCAE biogenic CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1 9961361 LJRAPFOZDQABDL-UHFFFAOYSA-N 460.512 0.895 0 10 JCAE O=C(N[C@@H]1CCCNC1=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)c1cccnc1 25429631 FNLZOYQWRLCMSB-MOPGFXCFSA-N 453.474 0.582 0 10 JCAE biogenic COc1ccc(S(=O)(=O)CCc2noc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1 65117651 WVPYFVHGBVHQHV-UHFFFAOYSA-N 494.551 0.715 0 10 JCAE Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3c[nH]c(=O)n(-c4ccccc4F)c3=O)n2)n1 90629398 IVMAEWOTJGSVCS-UHFFFAOYSA-N 465.445 0.454 0 10 JCAE Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCN3CCOCC3)C1)O[C@@H](C)C(=O)N2 106304169 MXASMAVXTGQXLE-DLBZAZTESA-N 480.587 0.564 0 10 JCAE CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@H]3[C@H](CCN3Cc3ccc(C(=O)O)cc3)N2C)CC1 212358519 PFTORGDIYVYOPK-RZUBCFFCSA-N 457.575 0.312 0 10 JCAE CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]5C[C@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC(C)=O)[C@](O)(C[C@@H]23)[C@@H]14 245328838 QAFUNFQLCIKXQS-UCIKUQJQSA-N 465.587 0.563 0 10 JCAE biogenic Cc1cc(NC(=O)CN2CCN(C(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]43)CC2)no1 521422632 AQOKUWMPFKMSFO-ZRGWGRIASA-N 450.565 0.792 0 10 JCAE Cc1nc(N2CCOCC2)cc(N2CCN(S(=O)(=O)c3ccc4oc(=O)n(C)c4c3)CC2)n1 585478311 SRTVKTVMAOTNIW-UHFFFAOYSA-N 474.543 0.577 0 10 JCAE COc1ccc(CCNC(=O)NCCNC(=O)CN2C(=O)c3ccccc3C2=O)cc1OC 586426999 RMJIUZJCUNTFIO-UHFFFAOYSA-N 454.483 0.958 0 10 JCAE Cc1nnc(NC(=O)Cn2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2=O)s1 586560362 MPPQGSDWYMYXTP-UHFFFAOYSA-N 476.540 0.267 0 10 JCAE CC(C)NC[C@H](COc1cccc2c(O)cccc12)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 616590425 RBJOKGFHFBEVCO-MWMJICRXSA-N 451.472 0.200 0 10 JCAE CCOC(=O)CN1CCCN(C(=O)CCNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)CC1 1137190215 COBKNAVEUWPQTF-QGZVFWFLSA-N 454.568 0.990 0 10 JCAE CC(=O)N/C(=C/c1cccs1)C(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1 1144374519 JXZXNNHADCYGQA-WFVLPUPGSA-N 455.602 0.963 0 10 JCAE COC(=O)Nc1ccc(CNC(=O)CN2CCS(=O)(=O)C[C@@H]2C(=O)OC(C)(C)C)cc1 1171066520 BQKUJLIHGIJRPD-MRXNPFEDSA-N 455.533 0.922 0 10 JCAE COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CN(C)C[C@@H]3CCCOC3)CC2)c1 1191056633 FHECDIIOEWZXAI-KRWDZBQOSA-N 455.577 0.895 0 10 JCAE CC(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](C)(C(N)=O)C1 1287304761 DCBOQMMVHGGPTM-JJDSTIRJSA-N 484.623 0.374 0 10 JCAE CC(C)Cc1nnc(N2CCO[C@](C)(c3cnn(C)c3)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1287488733 FHLPDSKOEDAUSS-PMACEKPBSA-N 452.581 0.512 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc([C@H]2CCC(=O)N2)n1Cc1ccccc1CN1CC[C@@H](O)C1 1288218009 HJLOIUKVGQBBOZ-WOJBJXKFSA-N 469.590 0.805 0 10 JCAE CC1(C)CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)CC(C)(C)O1 1289037639 HQMBNGOLSPYJOW-OAHLLOKOSA-N 455.581 0.433 0 10 JCAE Cc1cc(CN2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3C[C@H]3CCCO3)CC2)no1 1289404511 BEIOXELCNLJWGP-NVXWUHKLSA-N 453.569 0.686 0 10 JCAE Cc1ccc(Cn2c(-c3cccc(S(=O)(=O)N(C)C)c3)nnc2N2CCNC(=O)C2)cn1 1289665151 ICWVVXJARJBIAN-UHFFFAOYSA-N 455.544 0.883 0 10 JCAE CCN(C)C(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(c2nc(C)cc(C)n2)CC1 1295080075 HNNLUSXSVOAUOD-UHFFFAOYSA-N 455.567 0.612 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](OC)C2CC2)CC1 1295342741 CFVJVQCYDORGKE-WBVHZDCISA-N 471.628 0.897 0 10 JCAE CCN1CCN([C@H](C)Cn2c(Cc3cccnc3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)CC1 1296130418 DKBBKAXYPZNYLN-UYAOXDASSA-N 461.636 0.913 0 10 JCAE CN(C[C@@H]1CCOC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(N(C)C)CCSC1 1298573602 BSBISBUTDMIHAS-ABSDTBQOSA-N 488.680 0.521 0 10 JCAE Cn1nnc(Cn2c(-c3ccccn3)nnc2N2CCC(CNC(=O)C(F)(F)F)CC2)n1 1298905618 GCHSHHKVZMHPJL-UHFFFAOYSA-N 450.429 0.807 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc(C(=O)N3CCCC3)n2Cc2ccc(OCCO)c(OC)c2)C1 1298998030 GSMRJHOMNYWHLO-XMMPIXPASA-N 486.573 0.905 0 10 JCAE CNC(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCCN(S(=O)(=O)c2ccccc2)CC1 1299225982 CBRLYSXQIQVJMH-UHFFFAOYSA-N 489.602 0.551 0 10 JCAE COc1cc(OC)cc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)n2CC(=O)NCC(F)F)c1 1299950974 GBGHPDQEZIEEJR-UHFFFAOYSA-N 488.517 0.425 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cc(C)no2)C1 1301651813 FMWNLJFPBOPGPA-WMZOPIPTSA-N 481.579 0.260 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c(C(=O)N3CCCC3)nnc2N2CCCN(S(C)(=O)=O)CC2)C1 1301670910 CJMOWEUQJXHSRY-GOSISDBHSA-N 481.623 0.244 0 10 JCAE CC(=O)N1CCCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@@H]2COCCO2)CC1 1301691816 DXMRRAHIEBEKJO-LJQANCHMSA-N 492.602 0.669 0 10 JCAE CC(C)Cc1nnc(N2CC[C@H](CN3CCOCC3)C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1302892150 BSSSCXVZNBRLLP-MOPGFXCFSA-N 454.641 0.917 0 10 JCAE Cc1ccc(C(=O)NCC[C@@]2(O)C(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCOCC1 1303193376 IBQMJBTVWBHAGY-QFIPXVFZSA-N 459.524 0.976 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCO[C@@]3(CCO[C@@H]3C)C2)n1CC1(N(C)C)CCOCC1 1303415512 DAPSATXBTPGMBE-VGSWGCGISA-N 450.584 0.911 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C2CC2)C1 1303471166 CGAHKEUGSGHGAV-IRXDYDNUSA-N 490.652 0.175 0 10 JCAE Cc1ccc(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCNC(=O)CC2)c(C)c1 1304334930 FXVWMVXMAHWMKX-IBGZPJMESA-N 476.603 0.797 0 10 JCAE CCc1nnc(N2CCC[C@@H](S(=O)(=O)N(C)CCOC)C2)n1CC1CCN(C(C)=O)CC1 1306170535 ANVKQIKUFIAJDS-LJQANCHMSA-N 470.640 0.976 0 10 JCAE CCC[C@H](C)NC(=O)[C@@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@]2(O)CCN(C)C2)C1 1306583952 DZKBMGOXSMFJHW-JFNLIGNMSA-N 461.611 0.817 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN([C@H](C)C(=O)NCc2ccc(C(=O)OC)cc2)C1 1307737460 COKDRWVIFZNLPS-APWZRJJASA-N 455.577 0.850 0 10 JCAE CCCN1CCC[C@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1313446942 FETIPHMPGCVNAK-HRCADAONSA-N 462.642 0.386 0 10 JCAE CCCNC(=O)Cn1c(-c2cccc(C)n2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1313491224 BYZQDPCWRSICAU-UHFFFAOYSA-N 454.579 0.919 0 10 JCAE CCn1cnnc1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(CC(=O)N2CCCC2)CC1 1313852136 CHGHTFTVDVNWGB-MRXNPFEDSA-N 493.638 0.777 0 10 JCAE CCN1CCC[C@H]1Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCN(C)C(=O)C1 1313892242 CRGJBSSSRCOHPP-SFHVURJKSA-N 475.619 0.958 0 10 JCAE CCN1CCN(CCCn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)C[C@H](C)C(=O)NC)CC1 1313956505 GOOCYULQOXYQIR-ROUUACIJSA-N 469.656 0.026 0 10 JCAE CNC(=O)C(C)(C)Cn1c(C2CC2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1314937826 ATPZGTUAKCLODX-MRXNPFEDSA-N 454.597 0.559 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(COC)CCC2)C1 1314969082 FPFDDPBTTCTNDK-OXJNMPFZSA-N 484.623 0.390 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(COc3ccc(Cl)cc3)n2CCCS(C)(=O)=O)CCO1 1315014601 CHQSZDOBKXOREM-MRXNPFEDSA-N 471.967 0.896 0 10 JCAE COCCN(C)CCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSC[C@H]1C 1316064760 ABVUKEBUEYLPGM-IAGOWNOFSA-N 476.669 0.521 0 10 JCAE CC(=O)N1CCN(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)Cc2scnc2C)CC1 1359400134 BQKIMFRTGVARLF-HNNXBMFYSA-N 484.652 0.454 0 10 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CNC(=O)[C@@H](C)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCCCC1 1769141320 HLGDAWGGRNMNRF-ROUUACIJSA-N 499.682 0.694 0 10 JCAE COCC[C@](C)(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)Cc1ncc(Cl)n1C 1769558774 AYBXDHGCZIKMNS-UGSOOPFHSA-N 460.988 0.991 0 10 JCAE COCCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1771116579 HWFVDDGNMNNNJL-GOSISDBHSA-N 463.560 0.823 0 10 JCAE CS(=O)(=O)NCCn1c(-c2ccc[nH]2)nnc1N1CCN(C[C@@H](O)c2ccccc2)CC1 1771367937 CKCRMORHBDWTEU-LJQANCHMSA-N 459.576 0.678 0 10 JCAE CC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2C(=O)O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1775953988 FAHIAWRPNJBFDP-WXRGLTTHSA-N 468.411 0.847 0 10 JCAE in-vitro CN(C[C@@H](O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1cccs1 1858028314 FVCQODKRQAVZJH-INIZCTEOSA-N 487.625 0.944 0 10 JCAE CS(=O)(=O)N1CCC(C(=O)N[C@@H]2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)C2)CC1 1858302971 BBIAQFQIPNHKPT-MRXNPFEDSA-N 476.555 0.061 0 10 JCAE O=C(O)CNC(=O)CNC(=O)NS(=O)(=O)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1 1858652579 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CCOc1ccccc1OCC(=O)Nc1nc(N2CCOCC2)nn1[C@@H]1CCS(=O)(=O)C1 1869952974 UDUHFFSTSBHWQW-OAHLLOKOSA-N 465.532 0.891 0 10 JCAE COCCN(CCOC)Cc1cc(=O)c(OCCN2C(=O)c3ccccc3C2=O)cn1C[C@H](C)O 1870378257 QGKWDULNIQPDKP-SFHVURJKSA-N 487.553 0.999 0 10 JCAE COCCOC(=O)COc1cn(CCCCCCO)c(CN2CCC(C(N)=O)CC2)cc1=O 1870477410 IRSMPSFSIKJFRB-UHFFFAOYSA-N 467.563 0.667 0 10 JCAE COCCCn1cc(OCc2n[nH]c(=N)s2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870576127 NWDXKXIILOAOLV-UHFFFAOYSA-N 472.575 0.840 0 10 JCAE O=C(COc1cn(CCO)c(CN2CCN(C/C=C/c3ccccc3)CC2)cc1=O)N1CCOCC1 1870584102 NKLHIOLITABPHY-QPJJXVBHSA-N 496.608 0.909 0 10 JCAE COC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3CCOCC3)cc2=O)nc1C 1870585534 CAKMUJIAEARWLT-UHFFFAOYSA-N 466.516 0.242 0 10 JCAE COCCN(CCOC)c1nc(=NCc2cccnc2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871633257 VVNJJIYLRDTDRV-UHFFFAOYSA-N 492.540 0.791 0 10 JCAE OCCN(CCO)c1nc(=Nc2ccc(Br)c(Cl)c2)nc(N(CCO)CCO)[nH]1 1871736827 ILMVNGLBKZQHJI-UHFFFAOYSA-N 491.774 0.035 0 10 JCAE CCN(CC)CCNC(=O)c1ccc(Nc2nc(N(C)CCO)nc(N(C)CCO)n2)cc1 1871737497 KJECQMNFGXGWAF-UHFFFAOYSA-N 460.583 0.544 0 10 JCAE COCCN(CCOC)C(=O)Cc1nonc1OCC(=O)Nc1nc(C)c(C(C)=O)s1 1872642628 UAVZSSBWRAKCDQ-UHFFFAOYSA-N 455.493 0.719 0 10 JCAE CC[C@@H](C)NC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)CC1 1872902446 FFRXYHONSWAWSV-ZBFHGGJFSA-N 450.561 0.840 0 10 JCAE CN1C(=O)c2ccc(N3C[C@@H](C(=O)N4CCC(C(=O)NC[C@@H]5CCCO5)CC4)CC3=O)cc2C1=O 1872932993 IYKYTIKVFDUIQB-WMZOPIPTSA-N 482.537 0.799 0 10 JCAE CS(=O)(=O)N1CCCC[C@H]1C(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 1889795239 YQDQHBZMSYXIHZ-LBPRGKRZSA-N 461.470 0.606 0 10 JCAE CN1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)[C@H](c2ccccc2Br)C1 1889805377 AREOZYYBGGTMCY-HNNXBMFYSA-N 475.347 0.712 0 10 JCAE COCCCn1c(C(=O)N[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc2c(=O)n(C)c(=O)n(C)c21 1889888879 HCHKBRZASPLGSS-OAHLLOKOSA-N 471.489 0.750 0 10 JCAE Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)N1CCN(c2ccc(-n3cccn3)nn2)CC1 1890612747 MUOCKGXVJUXSIV-KRWDZBQOSA-N 486.558 0.769 0 10 JCAE CC(=O)N1CCN(C(=O)c2ccc(C(=O)N3CCN(c4ccc(-n5cccn5)nn4)CC3)cc2)CC1 1890724605 LQLRZHUTPDPTIV-UHFFFAOYSA-N 488.552 0.929 0 10 JCAE Cc1c(S(=O)(=O)N2CC[C@H](c3ccccc3F)S(=O)(=O)CC2)c(=O)n(C)c(=O)n1C 1891055360 KBCYHEVFPYOZPA-OAHLLOKOSA-N 459.521 0.082 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCN3C[C@H](O)C[C@H]3C2)cc1 1891243241 JRDNSMBHROCTCE-NLWGTHIKSA-N 450.561 0.466 0 10 JCAE O=C(c1ccc2c(c1)OCO2)N1CC(C(=O)N2CC[C@H](COc3ccc4nncn4n3)C2)C1 1891351092 HFNNWSONVPUBFC-AWEZNQCLSA-N 450.455 0.853 0 10 JCAE COCCCn1c(C(=O)NCC2CCN(C(=O)N(C)C)CC2)cc2c(=O)n(C)c(=O)n(C)c21 1891715058 VLPZJLWBIJNJQZ-UHFFFAOYSA-N 462.551 0.199 0 10 JCAE COCCOc1ncccc1CNC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1891939668 PYGITOVNNDECQO-UHFFFAOYSA-N 492.554 0.174 0 10 JCAE COc1ccc(Nc2cc(C)[nH]c(=NCCNS(=O)(=O)c3c(C)n(C)c(=O)n(C)c3=O)n2)cc1 1891968192 MEISTXDHZQHNKI-UHFFFAOYSA-N 489.558 0.055 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Oc1ncnc(O)c1I 1910375965 XHIBUXVMFKMAAM-HTQZYQBOSA-N 471.273 0.856 0 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CC(=O)NCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1866800009 XMNPXECICIAXOM-LJQANCHMSA-N 452.467 0.810 0 10 JCAE COC(=O)CNC(=O)CCNC(=O)C(C)(C)NC(=O)c1ccccc1I 1867855810 LRXHGTJAYZPGFF-UHFFFAOYSA-N 475.283 0.595 0 10 JCAE CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)N1CCOCC1 1868593990 JNFGALMLHYKXJB-LJQANCHMSA-N 452.577 0.236 0 10 JCAE CCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O)C(=O)N(CCN)C(C)=O 1868608276 OZTCVKQHWHYXEB-FQEVSTJZSA-N 473.574 0.857 0 10 JCAE CC[C@@](C)(NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)N1CCC(C(N)=O)CC1 1868743465 LCQGMHKPZNAMIE-JOCHJYFZSA-N 480.587 0.818 0 10 JCAE O=C(CCS(=O)(=O)c1cccc(Cl)c1)NCC(=O)N1CCN(c2ncccn2)CC1 1868791805 OYECULDCIFLJMG-UHFFFAOYSA-N 451.936 0.759 0 10 JCAE CCOC(=O)CN(C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCc1nn2c(C)nnc2s1 1868897700 APHDILLWLFKKEO-MRXNPFEDSA-N 474.543 0.881 0 10 JCAE O=C(N=c1nc(N2CCOCC2)[nH]n1[C@H]1CCS(=O)(=O)C1)c1ccc(Br)o1 1869952636 JJQKVZOFGZQJAN-JTQLQIEISA-N 460.310 0.504 0 10 JCAE CC(=O)Oc1cccc(C(=O)Nc2nc(N3CCN(C)CC3)nn2[C@@H]2CCS(=O)(=O)C2)c1 1869960751 FBXHWXYSNLGOOS-MRXNPFEDSA-N 462.532 0.567 0 10 JCAE CC(C)NC(=O)COc1cn(CCc2cnc[nH]2)c(CN2CCN(c3ncccn3)CC2)cc1=O 1870511438 AZTBATMWHZYTGG-UHFFFAOYSA-N 480.573 0.830 0 10 JCAE CCN(CCO)Cc1cc(=O)c(OCC(=O)NCCOC)cn1C[C@H](c1ccc(O)cc1)N(C)C 1870527033 KPMQYPZAEMCRCL-JOCHJYFZSA-N 490.601 0.812 0 10 JCAE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)N(C)C[C@@H]3CCCO3)cn2CCCCCO)CC1 1870549359 HHIAANYVIWLLCA-QFIPXVFZSA-N 492.617 0.691 0 10 JCAE CN(C[C@@H]1CCCO1)C(=O)COc1cn(C[C@H]2CCCO2)c(CN2CCC(C(N)=O)CC2)cc1=O 1870550832 UIQIMPWTVZCDND-LEWJYISDSA-N 490.601 0.741 0 10 JCAE O=C(COc1cn(CCCO)c(CN2CCN(CCO)CC2)cc1=O)OC1CCCCC1 1870573759 LNISZCFVWTXZIY-UHFFFAOYSA-N 451.564 0.595 0 10 JCAE O=C(COc1cn(Cc2ccc(O)cc2)c(CN2CCC(O)CC2)cc1=O)N1CCOCC1 1870582931 OQQPOEBKNYGBLH-UHFFFAOYSA-N 457.527 0.797 0 10 JCAE O=c1cc(CN2CCN(CCO)CC2)n(CCOCCO)cc1OCCCOc1ccccc1 1870636225 UECSIPWCDNVOGA-UHFFFAOYSA-N 475.586 0.815 0 10 JCAE NS(=O)(=O)c1ccc(Nc2nc(=NCCCCCO)nc(N3CCC4(CC3)OCCO4)[nH]2)cc1 1871509769 YRGBLURGYDHCPF-UHFFFAOYSA-N 493.590 0.602 0 10 JCAE CCN(CCO)c1nc(=NCCN2C(=O)CSC2=O)nc(Nc2ccc3n[nH]cc3c2)[nH]1 1871630418 OZEJAUCEYPICMF-UHFFFAOYSA-N 457.520 0.839 0 10 JCAE COc1ccc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(CCNC(C)=O)C3)CC2)cc1OC 1872941251 LIQCHDUHGSJFMV-KRWDZBQOSA-N 460.531 0.866 0 10 JCAE O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)CC1 1872949244 SSCMGDYWEXBRGO-FUHWJXTLSA-N 491.566 0.671 0 10 JCAE Cc1nc(N2CCN(C(=O)[C@@H]3CC(=O)N(CCN(C)C)C3)CC2)cc(-n2cnc(C)c2C)n1 1889438754 FDLHZOAPZDNFHI-LJQANCHMSA-N 454.579 0.646 0 10 JCAE Cc1cc(C)n(-c2cc(N3CCN(C(=O)[C@@H]4CC(=O)N(CCN(C)C)C4)CC3)nc(C)n2)n1 1889471415 DWJVFVSTVHGIBC-LJQANCHMSA-N 454.579 0.646 0 10 JCAE Cn1c(Br)nnc1CNC(=O)[C@H](NC(=O)OC(C)(C)C)C1CS(=O)(=O)C1 1890757065 VLIUGEHFRJRIMY-SNVBAGLBSA-N 452.331 0.132 0 10 JCAE Cc1ccc(N=c2ccc(N3CCN(C(=O)[C@@H]4CSc5nccc(=O)n5C4)CC3)n[nH]2)nc1 1891227280 JHNBZKYBPQXOHI-INIZCTEOSA-N 464.555 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O=C(N[C@@H](CS(=O)(=O)N[C@H]1C[C@@H]2CS(=O)(=O)C[C@@H]2C1)C(=O)O)OCc1ccccc1 2286049185 NVKXTOYMGWOCBR-JJXSEGSLSA-N 460.530 0.109 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CS(C)(=O)=O)C(=O)N1C[C@@H](O)C[C@@H](NC(=O)OC(C)(C)C)C1 2299096508 FLKDNAPYEMCXFA-HZSPNIEDSA-N 465.569 0.411 0 10 JCAE CC(C)(C)OC(=O)N[C@]1(C(=O)NCCS(=O)(=O)CCO)CCN(Cc2ccccc2)C1 2299287893 LGEPHEALDLGQJF-OAQYLSRUSA-N 455.577 0.679 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H](C(=O)NC[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2312327333 MSNCZCHTQINCPZ-SUJAAXHWSA-N 459.540 0.062 0 10 JCAE CC(C)(C)OC(=O)N1CCC[C@](NC(=O)[C@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)(C(=O)O)C1 2332885213 VGTFDEUEEZHEGQ-ZGJRKELXSA-N 473.523 0.298 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@]2(C(=O)NC[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)CO[C@H]1C2 2334202935 RSMNBAURJVCVBX-PBAVXBTDSA-N 471.551 0.516 0 10 JCAE CNC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C 2343319759 JYMKFLSWEAZQKL-BZUAXINKSA-N 470.567 0.941 0 10 JCAE CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)[C@H]1[C@@H](O)[C@@H](O)CCN1C(=O)OC(C)(C)C)C(=O)O 2359882423 NGJHXTGAEMWNRK-QXSJWSMHSA-N 489.566 0.982 0 10 JCAE COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1O 14813791 XCKMDTYMOHXUHG-QXQWVWGKSA-N 476.390 0.151 0 10 JCAE endogenous,in-man COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NCCO)c1)N(C)CC3)OCO2 15415422 WTOVCNCEQCSVPJ-SFHVURJKSA-N 452.471 0.699 0 10 JCAE biogenic C[C@H](OC(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)C(=O)N[C@H]1CCS(=O)(=O)C1 18517282 CYFHESYGOLDRTH-JQWIXIFHSA-N 487.328 0.670 0 10 JCAE Cn1c(=O)c2c(ncn2CCC(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccccc4)C3)s2)n(C)c1=O 20585107 JVCCDSLQUNTMBK-CYBMUJFWSA-N 494.537 0.835 0 10 JCAE CCOC(=O)c1c(S(=O)(=O)NCC(=O)N2CCN(c3ccccn3)CC2)c(C)n(C)c1C 21717616 ZTXHSHGIVOHJLS-UHFFFAOYSA-N 463.560 0.841 0 10 JCAE CN(C)c1nc(NC(=O)NS(=O)(=O)c2ccccc2S(=O)(=O)N(C)C)nc(C(F)(F)F)n1 59369789 GKAKMTPFVQQHSZ-UHFFFAOYSA-N 497.481 0.717 0 10 JCAE CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(S(=O)(=O)N(C)C)CC3)cc1 96335348 LICOFKZDRNRALZ-UHFFFAOYSA-N 473.602 0.810 0 10 JCAE COc1ccc(C2=CC(=O)O[C@@H]2Cc2ccc(O)cc2)c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 257446938 IOVBNDMOPKKFCH-ZWMXXRQSSA-N 474.462 0.131 0 10 JCAE COc1ncccc1CNC(=O)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 616350021 HJGWJKGWYIOQLY-UHFFFAOYSA-N 452.464 0.505 0 10 JCAE O=C(Oc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 744993264 CSJQSAYMAUKMQI-HOTGVXAUSA-N 470.569 0.802 0 10 JCAE CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)N[C@H](CO)Cc2ccc(C)c(C)c2)s1 1160894464 CERVPFHLWVLXQA-KRWDZBQOSA-N 453.586 0.999 0 10 JCAE O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NC1CCN([C@@H]2CCOC2)CC1 1167409198 FGINSJDWYZMDES-QGZVFWFLSA-N 453.561 0.886 0 10 JCAE COC(=O)c1ncsc1S(=O)(=O)N1CCN(CCNC(=O)c2ccccc2F)CC1 1186809834 DPFXCOKVBNYRED-UHFFFAOYSA-N 456.521 0.805 0 10 JCAE COC(=O)c1cc(Br)cc(S(=O)(=O)N(CCN(C)C)CC(=O)N(C)C)c1 1192384993 GAVQFTVWVOKHHF-UHFFFAOYSA-N 450.355 0.876 0 10 JCAE CC(C)C(=O)NC[C@H]1CCCN(c2nnc([C@@H]3CCOC3)n2CC2(O)CCS(=O)(=O)CC2)C1 1287123954 FOKHHSKZXDJCCK-QZTJIDSGSA-N 483.635 0.710 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(F)(F)F)CC2)n1CCCn1cc(CO)nn1 1288161414 HAWQYHFYLJMEHA-UHFFFAOYSA-N 459.477 0.275 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(F)(F)F)CC2)n1C[C@H]1CCCOC1 1288867695 BAFRLGOHPXZUNZ-ZIAGYGMSSA-N 454.519 0.999 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(-c3cnccn3)n2Cc2cnn(CC)c2)CC1 1295483476 FSYYILJOHHRYRQ-UHFFFAOYSA-N 452.567 0.990 0 10 JCAE CCN1CCN(C[C@@H](C)Cn2c(-c3cnccn3)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)CC1 1296193193 HXZRWLBHICPFQS-MOPGFXCFSA-N 491.666 0.479 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(CN3CCCC3=O)n2Cc2cc(C)nn2C)C1 1296337922 HDBRJPMIJTYIEC-INIZCTEOSA-N 450.569 0.009 0 10 JCAE CC(C)c1nnc(N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1302658410 CJQKRELZFJAKIF-YLJYHZDGSA-N 489.664 0.782 0 10 JCAE C[C@@H](CC(N)=O)N(C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@]1(O)CCSC1 1303644330 GPMBAMCVOKSGCD-VBKZILBWSA-N 482.632 0.764 0 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463.626 0.720 0 10 JCAE CC(=O)N1CCN(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)Cc2cc(F)cc(F)c2)CC1 1722794975 AJRCJTQQVAZFKI-OAHLLOKOSA-N 499.588 0.967 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)NC(C)(C)C)C1 1722815748 DJLDGICEXNZEAY-SJORKVTESA-N 499.638 0.021 0 10 JCAE CC(C)CN1C[C@@H]2CN(c3nnc([C@@H](C)NS(C)(=O)=O)n3C[C@H]3CCOC3)CCN2C1=O 1723446414 BXSICIMBMVOCAB-ZACQAIPSSA-N 469.612 0.507 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)c3ccc(O)cc3)CC2)n1C[C@@H]1CCCOC1 1723946479 AYQOCAXZWCQYNS-SJORKVTESA-N 492.602 0.983 0 10 JCAE C[C@H]1CSCCN1c1nnc([C@@H]2CCC(=O)N2)n1CCNS(=O)(=O)Cc1ccon1 1726753926 AEFHGEAEDRABHP-JSGCOSHPSA-N 455.566 0.279 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@@H]2COc3ccccc3O2)n1CC(=O)NCC(F)F 1727652890 AWXWFKUROOYEHQ-DOMZBBRYSA-N 450.446 0.887 0 10 JCAE CCO[C@@]1(c2nnc(N3CCCN(S(C)(=O)=O)CC3)n2C[C@@](C)(O)C2CC2)CCOC1 1728809928 IETVKVGNFDRQDK-UXHICEINSA-N 457.597 0.563 0 10 JCAE CCOC1CC(O)(Cn2c(CC)nnc2N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)C1 1728938820 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C[C@@H](CN1CCCC1)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1741869222 HOTPTBUNDJVHCV-ULQDDVLXSA-N 491.684 0.090 0 10 JCAE Cc1ccc(-c2nnc(N(C)CCN3CCOCC3)n2C[C@H]2CCN(S(C)(=O)=O)C2)o1 1742185513 HOZVXKKVNOLKSE-KRWDZBQOSA-N 452.581 0.896 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCC[C@@H](O)C2)CC1 1743904762 FFIGWZKCPAWVIR-MTQWCTHYSA-N 496.678 0.768 0 10 JCAE CCN1CCCC[C@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)=O)CC1 1746419665 HCQQIDOGKVWGNR-OALUTQOASA-N 483.639 0.154 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc(-c2ccc3c(c2)OCCO3)n1CC(=O)NCC(F)F 1747997045 GJYORCPQGGEWCH-UHFFFAOYSA-N 459.475 0.578 0 10 JCAE CNS(=O)(=O)CCn1c(CC2CC2)nnc1N1CCN(C(=O)c2cccc(F)c2)CC1 1748296692 BTMQDNQXUHQAMD-UHFFFAOYSA-N 450.540 0.881 0 10 JCAE COC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2CCCN2CCCO[C@H](C)C2)CC1 1748340988 ABYZGUKBTAZYDY-QGZVFWFLSA-N 451.572 0.806 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCOc2cc(C)cc(C)c2)CC1 1749238499 FLXBYYQQZFLNOJ-SFHVURJKSA-N 494.618 0.879 0 10 JCAE COCCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCN(c2ccccc2)CC1 1749758864 ATQMVZBGXHFNPQ-GOSISDBHSA-N 476.603 0.612 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CC(=O)N2CCOCC2)CC1 1749829147 MPDQPLLHJNQRLM-QFIPXVFZSA-N 464.567 0.236 0 10 JCAE CC(=O)N1CCCN(c2nnc(Cc3c(F)cccc3F)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1749835935 QQVLXLPXCROXEK-OAQYLSRUSA-N 483.541 0.755 0 10 JCAE CS(=O)(=O)NCCn1c(COc2ccc(F)cc2)nnc1N1CCC2(CC1)CNC(=O)C2 1750217897 HCOMZYSVHLCKSW-UHFFFAOYSA-N 466.539 0.652 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCN(C)C(C)C)CC1 1750996928 DUPNBVNIVDIZAN-IBGZPJMESA-N 483.683 0.557 0 10 JCAE C[C@H]1CN(c2nnc(Cc3ccncc3)n2C[C@H](C)CN2CCOCC2)CCN1S(C)(=O)=O 1751166783 GUGZHDDCZCGRES-MOPGFXCFSA-N 477.635 0.702 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H]2[C@@H]2CCCO2)n1CCCN1CCOC1=O 1751221945 GZZKVPLIECOPLY-JYJNAYRXSA-N 456.569 0.878 0 10 JCAE Cc1occc1CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCO[C@H]1C 1751356106 FDHGHAHDBZZQMS-RIFZZMRRSA-N 469.564 0.689 0 10 JCAE Cc1nnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1751934710 FFXJNECZAYRZIC-INIZCTEOSA-N 486.595 0.518 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCOC(C)C)C1 1760580368 CJJNQNWXRCIHJK-OALUTQOASA-N 486.639 0.731 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2sc(C)nc2C)CCO1 1760666200 BCVDHTXDRIJWIY-WFASDCNBSA-N 471.609 0.351 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(OC[C@H]3CCOC3)CC2)n1CCc1ccn(C)n1 1761484263 CPGKWLDYWIMURU-SJORKVTESA-N 481.623 0.886 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCC3(CC2)COC(=O)N3)n1CCN1CCOC[C@@H]1C 1762245305 BVDSTEDYSPUJGK-INIZCTEOSA-N 463.583 0.996 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC(N(C)S(C)(=O)=O)CC3)n2CC(=O)NCC2CC2)n1 1762439871 BGZDQPLVGXLDHR-UHFFFAOYSA-N 478.623 0.526 0 10 JCAE CC[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CC2(C(N)=O)CCOCC2)CCN1CCOC 1763453381 FUMZDCDCXSVGOE-SFHVURJKSA-N 477.610 0.343 0 10 JCAE CCCC(=O)NC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCOC2)CC1 1763690439 FAAUOMMMNIRCIT-IEBWSBKVSA-N 498.650 0.923 0 10 JCAE CCc1nc(C)c(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](CN3CCOCC3)C2)o1 1764603800 CHDLCOBOVZVKCJ-IAGOWNOFSA-N 481.623 0.954 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@@](C)(C(N)=O)C3)n2C[C@@H]2CCCCS2(=O)=O)CCOC1 1765866489 CJLLOIJEOYLSHP-CWFSZBLJSA-N 455.581 0.599 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@H](S(C)(=O)=O)C3)n2CC2(O)CCOCC2)CCOC1 1765896909 HHBARVBLRYGMKG-OXJNMPFZSA-N 458.581 0.485 0 10 JCAE CCCN1CC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N[C@H]3CCCC[C@H]32)C1 1766072944 CUMVGGDWEOUGEN-XLAORIBOSA-N 467.640 0.868 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1C[C@@H]1CCCCS1(=O)=O 1766386360 APQASPHHEPBJIO-SFHVURJKSA-N 468.624 0.526 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(-c2cnccn2)nnc1N1CCC[C@@H](NC(C)=O)C1 1766699251 HIVVOHDHRNEBFT-MRXNPFEDSA-N 450.569 0.512 0 10 JCAE CCN(CCc1cccs1)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1766851231 CQSCMYSTJOJCSC-KXBFYZLASA-N 488.657 0.860 0 10 JCAE CN(C)C(=O)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H]1CCCN(c2cccnn2)C1 1766857905 BBRPDMSRYQVKFN-ROUUACIJSA-N 490.634 0.944 0 10 JCAE CN(c1nnc([C@@H]2CCOC2)n1CCN1CCOCC1(C)C)C1CCN(S(C)(=O)=O)CC1 1766976502 GHLISYUAEZVRFY-QGZVFWFLSA-N 470.640 0.753 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)SC)C1 1767661919 FHDNGGTZOVNABZ-KFWWJZLASA-N 460.626 0.325 0 10 JCAE COC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2CCCCS2(=O)=O)CC1 1767910041 BXSHSKUJJGKIQK-JKSUJKDBSA-N 474.605 0.537 0 10 JCAE COc1cc(-c2nnc(N(C)[C@H](C)CC(N)=O)n2CC(=O)N2CCOCC2)cc(OC)c1OC 1768254510 AVOFPGIDBRDQKK-CQSZACIVSA-N 476.534 0.530 0 10 JCAE CN(C)C(=O)Cn1c(COc2ccc(F)cc2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1768462409 AAFOJEPXOMEUHV-SFHVURJKSA-N 460.510 0.912 0 10 JCAE CO[C@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(F)cn2)C1 1769059710 GXADOTWRXKZTJK-IRXDYDNUSA-N 454.528 0.809 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](c2ccco2)N(C)C)CCO1 1769480259 DMLRGECJSVBLPP-OWCLPIDISA-N 456.569 0.636 0 10 JCAE COC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCNC(=O)CC2)CCC(C)CC1 1769773050 AOJRAOWCDVCUHM-BQIYRTECSA-N 484.623 0.533 0 10 JCAE COc1ccccc1Cc1nnc(N2CCN(CC(=O)N(C)C)CC2)n1C[C@@]1(OC)CCOC1 1770456251 BETCFTCUTZBODJ-DEOSSOPVSA-N 472.590 0.893 0 10 JCAE COCCN1C[C@@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCCN(C(C)C)CC2)CC1=O 1771126699 GPGVNNIWNYOCPB-ROUUACIJSA-N 485.655 0.304 0 10 JCAE CS(=O)(=O)c1ccc(Cn2c(C(=O)N3CCCC3)nnc2N2CCS(=O)(=O)CC2)cc1 1771342940 GYEFSIFFPDQPES-UHFFFAOYSA-N 467.573 0.201 0 10 JCAE C[C@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2CCC(C)(C)O)CCN1S(C)(=O)=O 1771499797 FCKLNPUHUFHLRO-AWEZNQCLSA-N 451.553 0.557 0 10 JCAE O=C1CN(C(=O)C2CCOCC2)C[C@H]2C[C@H](C(=O)N3CCCN(c4ncccn4)CC3)C[C@H]2N1 1772499271 MPLNGCIRYWBRFU-XUVXKRRUSA-N 470.574 0.295 0 10 JCAE CCCS(=O)(=O)NCc1nnn2c1CO[C@]1(CCN(C(=O)Cc3cccc(F)c3)C1)C2 1857516103 SDPXIMFUPNNHAZ-FQEVSTJZSA-N 451.524 0.991 0 10 JCAE COc1cccc([C@@H](C(=O)O)N(CCO)C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 1857970390 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JCAE Cc1cc(C)n(Cc2nnc(N(C)CCOC(C)(C)C)n2C[C@@]2(O)CCS(=O)(=O)C2)n1 1290612118 BRJIDFAJMAEYQL-FQEVSTJZSA-N 454.597 0.941 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC(CNC(=O)c4cnn(C)c4)CC3)n2CC(=O)N(C)C)n1 1290625149 HUBRYRDDOHTTGM-UHFFFAOYSA-N 482.593 0.608 0 10 JCAE CC[C@H](C)NC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](NC(=O)NC2CC2)C1 1291816301 DCQAVQLZLBZQJI-ZMSDIMECSA-N 481.623 0.525 0 10 JCAE CCC(CC)[C@@H](Cn1c(CN2CCCC2=O)nnc1N1CCS(=O)(=O)CC1)N1CCOCC1 1291972536 BLLAKKBOVGVTTF-LJQANCHMSA-N 482.651 0.772 0 10 JCAE CC[C@@H]1CN(c2nnc(Cc3cccnc3)n2CCN2CCN(C(C)=O)CC2)CCN1CCOC 1293616015 AWMJOVBCILAKIM-HSZRJFAPSA-N 484.649 0.975 0 10 JCAE COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H]3CCO[C@@H](C)C3)CC2)cc1 1295096493 FQDWBGWWAHGBGI-DLBZAZTESA-N 453.561 0.992 0 10 JCAE CCN(c1nnc(C(=O)N2CCCC2)n1CCCN(CC)S(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1295131376 FGCJUBRGBSQYGA-MRXNPFEDSA-N 490.652 0.199 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(C(=O)Nc3ccccn3)n2CC(=O)N(C)CC)CC1 1295479575 FIRXOLFLYKOKJL-UHFFFAOYSA-N 485.593 0.394 0 10 JCAE CCOCc1nnc(N2CCN(S(C)(=O)=O)CC2)n1CCNC(=O)c1ccc(C)cc1 1297307311 DGNMVJQIQGUGTB-UHFFFAOYSA-N 450.565 0.635 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccs1 1298981564 DPERCWUCMVRTCO-DZGCQCFKSA-N 456.594 0.539 0 10 JCAE COc1cccc([C@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](C(N)=O)C2)N(C)C)c1 1300334382 HEPASRBTTRIQHO-HFTRVMKXSA-N 479.607 0.511 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc(-c3ccc(-n4cnnn4)cc3)n2CC(=O)NCC(F)(F)F)C1 1301817641 FZJFRHBHSPXKLA-HNNXBMFYSA-N 492.466 0.704 0 10 JCAE COCCN1C[C@H](Cn2c(Cc3cccnc3)nnc2N2CCC(NS(C)(=O)=O)CC2)CC1=O 1301861818 AJDKLYXSMDATHE-GOSISDBHSA-N 491.618 0.277 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CCN(C)c2ccccc2)CCO1 1301909838 BFFRWRGKRRSFNP-HXUWFJFHSA-N 455.563 0.878 0 10 JCAE CO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc([C@@H](C)O)cc2)C1 1302375138 CBTHCCLMTNOEHX-ATZDWAIDSA-N 465.576 0.938 0 10 JCAE CC(C)c1nnc(N2CCC(C(=O)N3CCOCC3)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1302606312 AZOUIDNIJJFOSR-FQEVSTJZSA-N 455.581 0.026 0 10 JCAE NC(=O)[C@H]1CCN(c2nnc(C(=O)NCc3ccc(Cl)cc3)n2CC2(O)CCOCC2)C1 1303024179 GCSXPZQKFDOJSS-HNNXBMFYSA-N 462.938 0.715 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(-c3cccn3C)n2C[C@H](C)CN2CCOCC2)CC1 1303758573 CUWDBHZIXLYZCP-HXUWFJFHSA-N 472.638 0.899 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)N3CCCC3)CC2)n1C[C@@H]1CCC=CO1 1303858417 CRJLWOKVZJCXSL-SJORKVTESA-N 467.596 0.919 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCCC(C)(C)C1 1314887979 FLURVAWNZNPNNT-MRXNPFEDSA-N 461.654 0.783 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@@H]1CCO[C@@H](C)C1 1314957448 HNPXDLJQRWYYAX-XDNAFOTISA-N 486.639 0.635 0 10 JCAE COc1ccc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(CO)CC2)cc1 1315496778 HMLDNRRPMLUYRW-LJQANCHMSA-N 465.576 0.877 0 10 JCAE COCc1ccccc1Cn1c([C@H]2CCC(=O)N2)nnc1N1CCCN(S(C)(=O)=O)CC1 1315860040 HHVQAXVPYCWHQJ-GOSISDBHSA-N 462.576 0.896 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H](C)N2CCC(C)CC2)CC1 1359390237 BGKIPHXOLJLFHW-MJGOQNOKSA-N 452.625 0.969 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCOC(C)(C)C1 1359483019 GHTBTUBEKHLDJU-ZACQAIPSSA-N 491.680 0.549 0 10 JCAE C[C@@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)c2ccccc2O)CC1)N(C)C 1360567994 ATYRTQIDJVFVFJ-IRXDYDNUSA-N 476.603 0.798 0 10 JCAE C[C@@H](CNC(=O)OC(C)(C)C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C)C(=O)C1 1360609934 DIUJAWRGTGQQHL-GJZGRUSLSA-N 470.596 0.619 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)C2)n1C[C@@H](C)N1CCc2ccccc21 1360704369 GZOPEFOAOJHAKP-CVEARBPZSA-N 461.592 0.618 0 10 JCAE CC(C)(C)OC(=O)NCc1cccc(C(=O)N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1 1457592535 ASCRUPTUQBOLDB-MSOLQXFVSA-N 453.561 0.627 0 10 JCAE COC(=O)CN(CCN1CCOCC1)C[C@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1 1461984951 ALCLEPHWOBKEKW-GOSISDBHSA-N 456.584 0.557 0 10 JCAE CCn1nc(-c2nnc(N(C)CCC(=O)NC)n2CCC(=O)N(C)C)c2ccccc2c1=O 1502362388 BAEJOUHWIFRKNL-UHFFFAOYSA-N 454.535 0.726 0 10 JCAE CCOC1CC(O)(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCCN(CC(F)(F)F)CC2)C1 1502958037 DLBJGDPLNKPNDF-KSTDHSDQSA-N 498.572 0.893 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc(-c2ccc(Br)s2)n1CCNS(C)(=O)=O 1503634334 BCHPTCYUZMDWPE-UHFFFAOYSA-N 486.439 0.799 0 10 JCAE CN1CC[C@](O)(Cn2c(C(=O)NCc3ccc(Cl)cc3)nnc2N2CCC[C@@H](C(N)=O)C2)C1 1503676914 CYDXDMZAZBAJDK-OPAMFIHVSA-N 475.981 0.630 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2C[C@@H](COC)OC)C1 1503745354 DQZKBZXOEYUGHL-IRXDYDNUSA-N 465.576 0.972 0 10 JCAE CS(=O)(=O)N1CCC[C@@H]1Cn1c(C(=O)N2CCCC2)nnc1N(CCO)Cc1ccccc1 1505137770 GSOWWLHIYNBVON-LJQANCHMSA-N 476.603 0.937 0 10 JCAE C[C@@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(-c2nnc(O)c3ccccc23)n1CC(=O)N(C)C 1508435913 ARBHHDDXGBWASF-STQMWFEESA-N 461.548 0.940 0 10 JCAE C[C@@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCC[C@@H](N2CCCS2(=O)=O)C1)N(C)C 1510011734 HGOYTLTVVOBZOU-DLBZAZTESA-N 453.613 0.469 0 10 JCAE Cc1nn(C)c(C)c1CN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1CCS(=O)(=O)CC1 1511639905 ARUCTMLNRJTESM-QGZVFWFLSA-N 484.648 0.992 0 10 JCAE Cc1nnc(N2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)n1C[C@H]1CCCN1S(C)(=O)=O 1511899030 HJSTVFCQFLPYRF-UXHICEINSA-N 469.656 0.242 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc(C(=O)NCc2ccc(Cl)cc2)n1CCNS(C)(=O)=O 1512360322 BAXUATYMVOUXFN-CYBMUJFWSA-N 483.982 0.078 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1Cc1cnn(C)c1 1513393024 AULKNLIJQAGZDP-GOSISDBHSA-N 458.567 0.806 0 10 JCAE CC[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@H](C)N2CCOCC2)CCN1CCOC 1514106724 GRAWANZLZJHQRF-PMACEKPBSA-N 463.627 0.782 0 10 JCAE CC[C@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2nccnc2C)CCO1 1514162118 HWDSKDQQRPAPLL-FUHWJXTLSA-N 465.580 0.567 0 10 JCAE CCN1CCCC[C@@H]1Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1515868606 IETOLCUBMANYTR-QZTJIDSGSA-N 467.640 0.964 0 10 JCAE CCNC(=O)C1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2C[C@@H](C)O[C@@]3(CCOC3)C2)CCC1 1515971898 GPMFOGIUCDVATM-XFQAVAEZSA-N 484.623 0.579 0 10 JCAE CCNC(=O)N1CCN(c2nnc(Cc3ccncc3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1516008769 IDJKHSLVZIGGLD-GOSISDBHSA-N 476.607 0.397 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](c2ccnn2C)C1 1517020404 AVKRAIRGKLOKQS-HUUCEWRRSA-N 450.569 0.238 0 10 JCAE CN(Cc1ccc(S(C)(=O)=O)cc1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNC(=O)C1CC1 1517124261 FHSVQGQCWMPFAV-KRWDZBQOSA-N 495.627 0.746 0 10 JCAE CN(CC1CCC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1517209306 IDYGTCJNTSDLEV-DLBZAZTESA-N 490.652 0.129 0 10 JCAE CN(CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1)CC(F)(F)F 1517317069 BTGAVZZBXHYMJF-ZIAGYGMSSA-N 487.570 0.688 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCN(C)CC(F)(F)F 1517454387 BTPFIPRJINNTPN-ZIAGYGMSSA-N 468.546 0.883 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc([C@@H]3CCCCO3)n2CC2(O)CCS(=O)(=O)CC2)C1 1517474749 AJGBKLJDKJLNTO-KXBFYZLASA-N 455.581 0.422 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCN2CCCC[C@@H]2C)CC1 1517614051 GPRKDTGOLUIBPR-ROUUACIJSA-N 467.640 0.906 0 10 JCAE CNS(=O)(=O)CCn1c(COc2ccccc2OC)nnc1N1CCN2C(=O)CC[C@H]2C1 1517626432 HCBYJXHSPYDKRM-HNNXBMFYSA-N 464.548 0.226 0 10 JCAE COC1CCN(C(C)(C)Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCNC(=O)CC2)CC1 1518596882 DCODEXFFZRIUMH-MRXNPFEDSA-N 468.624 0.396 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@@H]3CCO[C@H]3C(C)(C)C)n2CCC(=O)N2CCOCC2)CC1 1518654428 HOKDLTNRIUOMJT-WIYYLYMNSA-N 492.621 0.741 0 10 JCAE COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](O)(c2ccc(F)cc2)C1 1519181734 BIFRAWQRFPRWSY-YLJYHZDGSA-N 469.539 0.494 0 10 JCAE O=C(NCC(F)(F)F)C1CCN(c2nnc(C3CC3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1521370918 FMWGVGXECMAHBK-QGZVFWFLSA-N 465.498 0.600 0 10 JCAE CC(=O)N1CCCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CCOCCN(C)C)CC1 1540962536 OCTQHJZZNCSGOX-UHFFFAOYSA-N 478.619 0.985 0 10 JCAE C[C@H](CC(N)=O)N(C)c1nnc(-c2ccc3c(c2)OCCO3)n1C[C@H]1CCCN1S(C)(=O)=O 1541809777 DIFKAQXMCRFNHO-GDBMZVCRSA-N 478.575 0.840 0 10 JCAE Cc1cccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCCN(S(C)(=O)=O)CC2)c1 1542657861 GXXFYAYXKCDOHM-INIZCTEOSA-N 470.621 0.717 0 10 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CCC[C@H](Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2ccc(C(N)=O)cn2)CC1)OC 1546911529 HAFDLICLPBUYND-SJORKVTESA-N 456.551 0.865 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@](C)(O)c2ccco2)C1 1547777823 FQLCLKDXEQNESJ-QRWLVFNGSA-N 466.564 0.533 0 10 JCAE CCS(=O)(=O)NCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2ccc(F)c(OC)c2)CC1 1552398261 AVHMWNIHNSMXFW-KRWDZBQOSA-N 495.581 0.643 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCc1nccs1 1554374271 ICFCMXBHEZATRE-CQSZACIVSA-N 485.636 0.519 0 10 JCAE CNC(=O)N1CCN(c2nnc(COc3ccc(F)cc3)n2CCS(=O)(=O)NC)CC1 1554498990 FXZVVIHAHMJMQI-UHFFFAOYSA-N 455.516 0.007 0 10 JCAE COC[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCC2(CCOCC2)C1)OC 1555255165 APTNFGCFVTXFMZ-ROUUACIJSA-N 487.623 0.669 0 10 JCAE COCC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCSC[C@H]2C)CCOCC1 1555301484 CDZJVUCZLLLZSS-IAGOWNOFSA-N 489.664 0.996 0 10 JCAE COC[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)C(C)(C)C)C1 1555368820 CSXPTFFDQVXJGR-HZPDHXFCSA-N 472.612 0.246 0 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1728769707 AGGGRYMHNDWZPP-NZQKXSOJSA-N 464.611 0.957 0 10 JCAE CN(Cc1cnn(C)c1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCN1CCC(O)CC1 1729429598 GXYSHLNTPUILSR-QGZVFWFLSA-N 451.597 0.397 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(N(C)C)c1 1729626830 FOGPKUWYXGOIFT-APWZRJJASA-N 493.634 0.544 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cc(F)cc(OC)c2)CCO1 1729684455 HJZMLSSRWSJDAY-PBHICJAKSA-N 467.523 0.327 0 10 JCAE CNC(=O)N1CCN(c2nnc(CC3CCCC3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1 1729732724 CVXOSPYHPJHNBG-UHFFFAOYSA-N 482.589 0.736 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cc(OC)cc(OC)c2)nnc1N1CCO[C@H]([C@@H]2CCCO2)C1 1729737766 FWTYHRPGYQKVQB-OALUTQOASA-N 481.575 0.896 0 10 JCAE COC(=O)C1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CCS(=O)(=O)N(C)C)CC1 1729762358 GBBBDJOYZRMUFP-UHFFFAOYSA-N 499.615 0.629 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(C)nc2)C1 1729769671 BSNGCKYTTPVGSY-SJORKVTESA-N 464.548 0.362 0 10 JCAE COCCN1CCN(c2nnc(-c3cnccn3)n2CCNC(=O)c2cccc(OC)c2)CC1=O 1730791345 HGISVWNIDPGLOS-UHFFFAOYSA-N 480.529 0.469 0 10 JCAE CS(=O)(=O)NCCn1c([C@H]2CCCCO2)nnc1N1CCC[C@H](N2CCCS2(=O)=O)C1 1731018900 FQDNHALKFJLCLK-JKSUJKDBSA-N 476.625 0.073 0 10 JCAE O=C(Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](CN2CCCCC2)C1)NCC(F)F 1731208487 FPQJLCOWUVEGTC-JKSUJKDBSA-N 474.578 0.874 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2CCCC2)CC1 1741704546 IFSSOUUBFHDTIW-LJQANCHMSA-N 481.667 0.313 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CC[C@](O)(c2ccc(F)cc2)C1 1741713425 CMKISZCTRKQYMG-JOCHJYFZSA-N 494.593 0.965 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](C(N)=O)C2)n1CC1(N2CCSCC2)CCCC1 1741919557 BURSSNMCNGWQIA-JKSUJKDBSA-N 485.680 0.562 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](OCc3ccccc3)C2)n1CCn1cncn1 1741924962 CGFGMTIBLYCSMH-SJLPKXTDSA-N 460.564 0.976 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCCOC2)CC1 1745855184 CVDRHLBSDQBFDO-RDJZCZTQSA-N 454.597 0.954 0 10 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COc1ccc(-n2nc(C(=O)N[C@H]3CCCCN3[C@@H]3C(=O)CSC3=O)c(O)cc2=O)cc1 1866270295 YHOJSNQBHYKJKD-VQIMIIECSA-N 458.496 0.700 0 10 JCAE COc1ccc(NC(=O)[C@@H](CO)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c(C)c1 1866593649 IVDVPQHSACNNQP-OAQYLSRUSA-N 490.582 0.669 0 10 JCAE CC(C)N1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NC[C@](C)(O)c3ccccc3)cc2C1=O 1867437038 ACGYPGQIJVNAMY-DVECYGJZSA-N 453.495 0.806 0 10 JCAE Cc1nc2ccc(C(=O)NCC(=O)NC[C@H](O)CN(C)S(=O)(=O)c3ccccc3)cc2nc1C 1867682339 XYFLFZGFXKGIQX-SFHVURJKSA-N 485.566 0.774 0 10 JCAE CC(=O)Nc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c1 1868134961 GSWQVSUCBFFSSO-LJQANCHMSA-N 493.563 0.974 0 10 JCAE CCOC(=O)N1CCN(c2cc(N3CCN(c4nnc(C)n4C)CC3)nc(CCOC)n2)CC1 1869113989 RYELFWLEHRTNDN-UHFFFAOYSA-N 473.582 0.708 0 10 JCAE COCCc1nc(N2CCN(CCO)CC2)cc(N2CCNC(=O)[C@H]2c2cn(C)c3ccccc23)n1 1869121039 OXXDEDSYAGNULR-RUZDIDTESA-N 493.612 0.949 0 10 JCAE O=C(Nc1nc(N2CCN(CCO)CC2)nn1[C@H]1CCS(=O)(=O)C1)c1cc2ccccc2o1 1870016097 UPAPZCPDLWJARP-INIZCTEOSA-N 474.543 0.751 0 10 JCAE Cn1nnnc1SCc1cc(=O)c(OCC(=O)NCCCO)cn1Cc1ccccc1F 1870235755 MFQRHBLHASBXSO-UHFFFAOYSA-N 462.507 0.729 0 10 JCAE CN(C)[C@H](Cn1cc(OCCCO)c(=O)cc1CN1CCN(CCO)CC1)c1ccc(O)cc1 1870362432 WOLUUPXIUVMGDM-HSZRJFAPSA-N 474.602 0.728 0 10 JCAE CN(C)CCn1cc(OCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CN1CCC(C(N)=O)CC1 1870377627 OTXYFHILDWBRRF-UHFFFAOYSA-N 495.580 0.782 0 10 JCAE CN(CCO)Cc1cc(=O)c(OCC(=O)NCc2ccccc2)cn1CCCN1CCCC1=O 1870393515 OFBGGTLAJKWVAV-UHFFFAOYSA-N 470.570 0.980 0 10 JCAE CCOC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)N3CCC(C)CC3)cn2CCO)CC1 1870496146 IBIZVPCBIGQSLL-UHFFFAOYSA-N 464.563 0.752 0 10 JCAE CN(C[C@@H]1CCCO1)C(=O)COc1cn(Cc2ccc(O)cc2)c(CN(CCO)CCO)cc1=O 1870545597 LGKOMCMRDKFMSV-QFIPXVFZSA-N 489.569 0.405 0 10 JCAE CCCNC(=O)COc1cn(CCN2CCOCC2)c(CN2CCN(c3ncccn3)CC2)cc1=O 1870681657 IUESOSXVGANHDP-UHFFFAOYSA-N 499.616 0.198 0 10 JCAE COCCN(CCOC)c1nc(=NCCN2CCOCC2)[nH]c(=Nc2cccc(OC)c2)[nH]1 1871664182 DZZIMYNGBNWCOP-UHFFFAOYSA-N 461.567 0.311 0 10 JCAE COC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC(=O)N(C2CCN(Cc3ccccc3)CC2)C1 1872992426 JUDMFUYZQXCQGZ-UYAOXDASSA-N 456.543 0.390 0 10 JCAE COc1ccccc1CCN1C(=O)N[C@@H](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O 1874005343 CDRMNAGWFKZLOA-SFHVURJKSA-N 474.539 0.555 0 10 JCAE CS(=O)(=O)N1CCC[C@H]1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 1890625713 TXADREYWFAKHPL-INIZCTEOSA-N 456.532 0.283 0 10 JCAE O=C(C1CN(S(=O)(=O)C2CC2)C1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 1890897812 ZXQPARBKMOUCIS-UHFFFAOYSA-N 486.533 0.422 0 10 JCAE Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CCC(=O)N1CCC(C[C@H]2NC(=O)N(C)C2=O)CC1 1891112921 SVWQMHXLLIOMIH-IEBWSBKVSA-N 479.603 0.971 0 10 JCAE COc1cc(S(N)(=O)=O)cc(C(=O)N2CC(n3c(C)nc4ncccc4c3=O)C2)c1OC 1891496442 ZJEAMYBTDQBXKK-UHFFFAOYSA-N 459.484 0.462 0 10 JCAE NC(=O)NC(=O)CS(=O)(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1990653836 UPLLABPIPSJTIM-KRWDZBQOSA-N 475.479 0.588 0 10 JCAE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2025289950 JBXVFASNMXAASZ-SBJFKYEJSA-N 461.581 0.795 0 10 JCAE CN1CCN(S(=O)(=O)c2c(Br)nnn2C)[C@H](CNC(=O)OC(C)(C)C)C1 2118132983 GLIAPKLDFSPXCE-SNVBAGLBSA-N 453.363 0.407 0 10 JCAE CC(C)(C)OC(=O)NC1(CC(=O)N2C[C@H](O)[C@H](O)[C@@H]2C(=O)O)CCN(Cc2ccccc2)CC1 2200850172 BZBYDLJFYJDENA-SXLOBPIMSA-N 477.558 0.953 0 10 JCAE CC(C)(C)OC(=O)N1CC(OC2CCN(C(=O)[C@@H]3[C@H](O)[C@H](O)CN3C(=O)OC(C)(C)C)CC2)C1 2200894846 UXFCBILZNOBOQP-FGTMMUONSA-N 485.578 0.954 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H]1CNS(=O)(=O)N1CC(OCc2ccccc2)C1 2213509796 WNWQJVIWKDUXPQ-OKZBNKHCSA-N 457.549 0.063 0 10 JCAE CC(C)(C)OC(=O)NCCn1cc(NC(=O)[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)cn1 2221892118 ODFPWJHKXVXOKQ-SOUVJXGZSA-N 455.512 0.687 0 10 JCAE CC(C)(C)OC(=O)NCC(CO)(CO)NC(=O)CN(C[C@H]1CCCO1)C(=O)OC(C)(C)C 2259784583 SJQMLUZDAFDINR-OAHLLOKOSA-N 461.556 0.767 0 10 JCAE CC(C)(C)OC(=O)NCC(CO)(CO)NC(=O)CC[C@H]1CN(C(=O)OC(C)(C)C)CCO1 2263368700 HVNYFEQRPAHPJG-HNNXBMFYSA-N 461.556 0.767 0 10 JCAE C[C@@H]([C@@H](C)N(C)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O)S(C)(=O)=O 2270534814 IGDPWJPAPMADIY-IPYPFGDCSA-N 450.535 0.449 0 10 JCAE COC(=O)[C@H](CS(=O)(=O)N1CCC[C@@]12CC[S@](=O)C2)NC(=O)OCc1ccccc1 2286040093 LSLHFJUNBRVYBQ-BCSOALRTSA-N 458.558 0.771 0 10 JCAE C[C@H]1CC[C@@H](CNC(=O)C(F)(F)F)N(C(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2311681716 SQJVPJWLJCJGQQ-PEDHHIEDSA-N 453.458 0.633 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](C(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C(F)(F)C1 2312323165 GNWFJBXOGKTDEB-RFQIPJPRSA-N 465.494 0.946 0 10 JCAE Cn1ncc(I)c1NC(=O)[C@@H]1[C@H](O)[C@H](O)CCN1C(=O)OC(C)(C)C 2328316581 QVTVOOGFIVKPGC-OUAUKWLOSA-N 466.276 0.694 0 10 JCAE CN(CCc1nc(NC(=O)[C@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)n[nH]1)C(=O)OC(C)(C)C 2357899925 WBZAIKZPHXQBCC-CFVMTHIKSA-N 484.554 0.884 0 10 JCAE Cn1nnc(Br)c1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1CC(N)=O 2369283645 WDJOVKMYFLLQGW-SECBINFHSA-N 467.346 0.063 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)CN[C@@]1(C(=O)O)CN(Cc2ccccc2)[C@]2(CCOC2)C1 2378694822 BWOXGSMOYZJBMJ-DNQXCXABSA-N 479.574 0.713 0 10 JCAE O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1cccs1 9430428 LDECUWBBOLNCGJ-UHFFFAOYSA-N 451.526 0.811 0 10 JCAE COCCn1/c(=N\C(=O)[C@@H]2CCCCN2S(C)(=O)=O)sc2cc(S(C)(=O)=O)ccc21 101587942 RYAOCYXRYBNCRX-MJWGMMHASA-N 475.614 0.994 0 10 JCAE CSCc1nc(C(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc(=O)[nH]1 170585553 NUJXBSGZZMHHKL-UHFFFAOYSA-N 451.574 0.499 0 10 JCAE O=C1CCCN1Cc1cn(C2CN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)C2)nn1 238819253 CFOSNHFSOIUHFM-UHFFFAOYSA-N 458.544 0.882 0 10 JCAE C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H]([C@H](O)C[C@]4(O)[C@@H]3C[C@@H]3[C@@H]4[C@H](O)C(=O)[C@@H]4C[C@H](O)CC[C@]43C)[C@]2(C)O)C1 257426908 GNDFCKYSZIORHG-ZAJLQVQASA-N 477.642 0.943 0 10 JCAE O=C(O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 575627383 TUBQAJBXTWIXFX-PERWAPDVSA-N 483.926 0.936 0 10 JCAE C[C@@H]1Oc2ccc(C(=O)C[S@@](=O)CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2NC1=O 586314342 KMHHQBZGRFYYFH-WIPGAUKJSA-N 465.509 0.624 0 10 JCAE CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)NCc2cnc(N(C)C)n2C)c1 1136660770 DNJHRBOAHADSKK-UHFFFAOYSA-N 450.565 0.563 0 10 JCAE COCCn1cc(N2C[C@@H](C(=O)NCC[C@](O)(c3nccn3C)C(F)(F)F)CC2=O)cn1 1142040702 BRFJHJGOUWYLNL-UGSOOPFHSA-N 458.441 0.572 0 10 JCAE COc1cc(OC)cc(C(=O)NCC(=O)N2CCS(=O)(=O)C[C@H]2C(=O)OC(C)(C)C)c1 1142077308 AHEJCJLWVDTJRB-INIZCTEOSA-N 456.517 0.401 0 10 JCAE COC(=O)c1c(F)ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)c1F 1191025101 AXUSBMSYSXDKSX-UHFFFAOYSA-N 450.445 0.170 0 10 JCAE CNS(=O)(=O)c1ccc(NC(=O)NCc2ccc(N3CCCS3(=O)=O)c(F)c2)nc1 1216849161 CORNNIBNSSBYAA-UHFFFAOYSA-N 457.509 0.990 0 10 JCAE CCN(CC)S(=O)(=O)N1CCN(C(=O)NCc2cc(S(C)(=O)=O)ccc2F)CC1 1227086489 FIISRCJEKYXZTE-UHFFFAOYSA-N 450.558 0.643 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc(-c3cccn3C)n2CCOCCS(C)(=O)=O)CC1 1286840538 GRUNLLPIABUAIZ-UHFFFAOYSA-N 452.581 0.792 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(C(=O)NC(C)C)n2CCCN2CCCCCC2=O)CCO1 1286936705 IBOZQDMIJHGSQO-SFHVURJKSA-N 463.583 0.550 0 10 JCAE CC(C)(C)OC(=O)N1CCN(c2nnc(Cc3cccnc3)n2CCNS(C)(=O)=O)CC1 1287054739 IDMFDUAXFAEIBY-UHFFFAOYSA-N 465.580 0.870 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)cc1 1290445455 BXBDGLDZODPZIE-OAHLLOKOSA-N 450.561 0.369 0 10 JCAE C[C@@H]1COCCN1CCn1c([C@H]2CCOC2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1291308072 GTIVMIDKCMKSCF-SJORKVTESA-N 456.613 0.363 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc(COc2cc(C)cc(C)c2)n1CCNS(C)(=O)=O 1293241466 CSQULKDUYDETHP-QGZVFWFLSA-N 450.565 0.738 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(CCOC)[C@H](C)C2)CC1 1296130685 FQOZNCQWHCDYQR-NJYVYQBISA-N 497.710 0.363 0 10 JCAE CN1CC[C@@](O)(Cn2c(C(=O)Nc3ccccn3)nnc2N2CC[C@@H](C(=O)NCC(F)(F)F)C2)C1 1298877067 ANWIKVSTFLWXPR-VLIAUNLRSA-N 496.494 0.497 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)C2Cc3ccccc3C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1303804860 ASLQCTKPKCRINB-HOTGVXAUSA-N 496.659 0.773 0 10 JCAE C[C@H]1CCC[C@@]1(O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N(C)CCNS(C)(=O)=O 1304994458 CQDSPWZVDZBSBY-MGPUTAFESA-N 485.632 0.885 0 10 JCAE CC[C@H](C)c1nnc(N2CCC(N(CC)S(C)(=O)=O)CC2)n1CCNS(C)(=O)=O 1305451360 ATBSNUDLVLHYNF-AWEZNQCLSA-N 450.631 0.591 0 10 JCAE CC(=O)N1CC[C@H](CN(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)C1 1307585906 BMWZKCWHDALDTK-HXUWFJFHSA-N 450.605 0.937 0 10 JCAE CCCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)O[C@@H](C(F)(F)F)C1 1313486079 ASYWCJMWXZKZIU-SDDRHHMPSA-N 456.491 0.571 0 10 JCAE CCN(CCCn1c(Cc2ccccn2)nnc1N1CCN(S(C)(=O)=O)CC1)S(C)(=O)=O 1313800441 CKOKRHHRMQYWPF-UHFFFAOYSA-N 485.636 0.017 0 10 JCAE CCS(=O)(=O)NCCn1c(Cn2nc(C)cc2C)nnc1N1CCCN(C(C)=O)CC1 1314561876 COYCQPWKFLECIK-UHFFFAOYSA-N 452.585 0.138 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(Cc3cccnc3)n2CC2([S@@](C)=O)CCC2)CC1 1314644138 CBZXOUOUWNYLEG-JGCGQSQUSA-N 459.620 0.775 0 10 JCAE CN(C)CCN1CCC(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCS(=O)CC2)CC1 1314669418 FQCOGBQKXMJRLE-SFHVURJKSA-N 472.681 0.023 0 10 JCAE 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CC[C@H](C)[C@](C)(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)COC)CC1 1545262325 FXDRMHIWUFVNDJ-TWOQFEAHSA-N 457.597 0.272 0 10 JCAE CCC[C@@H](C)C(=O)NCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1546853704 BWGFNLWUBXGZGF-QZTJIDSGSA-N 477.610 0.796 0 10 JCAE CCCC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS(=O)(=O)CC2)CCC1 1546933183 DQUBSOLWRMFDNP-INIZCTEOSA-N 475.637 0.816 0 10 JCAE CCCNC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccccn1 1547242395 DBBSFYFNVITQLE-QGZVFWFLSA-N 465.580 0.559 0 10 JCAE CCN(c1nnc(C(=O)N2CCCC2)n1CC1CCS(=O)(=O)CC1)[C@H]1CCS(=O)(=O)C1 1547339604 HPTGHUZEFMBOKR-INIZCTEOSA-N 473.621 0.352 0 10 JCAE CCN(C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H](C)N2CCOCC2)CC1)S(C)(=O)=O 1547390556 AHQHEKDHAKQOEU-AEFFLSMTSA-N 483.639 0.200 0 10 JCAE CCN(Cc1cnn(C)c1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCCO1 1547528849 BWFAIZFSEABZIA-ROUUACIJSA-N 467.596 0.940 0 10 JCAE CCS(=O)(=O)NCCn1c(Cc2ccc(Cl)cc2)nnc1N1CCN2C(=O)NC[C@H]2C1 1552401535 DTJKDBLMZYLIOH-INIZCTEOSA-N 467.983 0.675 0 10 JCAE CN(Cc1ncnn1CC(F)F)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNC(=O)C1CC1 1554203762 CFKXBJOBEXUQRH-ZDUSSCGKSA-N 472.522 0.199 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(COc3cccc(C)c3)n2CCNC(=O)c2cc[nH]n2)CCO1 1554451448 HKKIUDWSSKLJRB-SFHVURJKSA-N 468.518 0.270 0 10 JCAE CNS(=O)(=O)CCn1c(COc2ccc(OC)cc2)nnc1N1C[C@H](C)O[C@]2(CCOC2)C1 1554510790 HTQGSEGCWAIKBW-HRAATJIYSA-N 481.575 0.799 0 10 JCAE CS(=O)(=O)NCCn1c(CCCc2ccccc2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1555818928 HDPAZWODFOEYFR-FQEVSTJZSA-N 490.630 0.830 0 10 JCAE COCCN1C(=O)c2ccc(C(=O)N[C@H]3CS(=O)(=O)c4ccccc43)cc2S1(=O)=O 1583063923 FXMCCNWGEVWOEY-HNNXBMFYSA-N 450.494 0.736 0 10 JCAE O=C(CNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)c(F)c1 1585163318 HLUKKKLHGZTJKZ-DYVFJYSZSA-N 457.430 0.983 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](Cc2ccc(F)cc2)C(N)=O)CC1 1596214500 SBFIUWJAKPMFTP-MSOLQXFVSA-N 492.577 0.332 0 10 JCAE C[C@H](CC(N)=O)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1cccc(CN2CCOCC2)c1 1611343806 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473.935 0.854 0 10 JCAE CC(=O)N1CCC[C@H]1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 750430196 RMNHAXXCKNHBKQ-SFHVURJKSA-N 495.554 0.235 0 10 JCAE CC(=O)N[C@@H](C(=O)NCCNS(=O)(=O)Cc1ccon1)c1cccc(Br)c1 1127665587 FYLOBFCPFQKCQK-OAHLLOKOSA-N 459.322 0.850 0 10 JCAE CNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1 1208310473 BBXPDEGZEBPSMV-UHFFFAOYSA-N 458.606 0.222 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC[C@H](n3cncn3)C2)C1 1286858134 ZHJVZEQAIGUDOS-NJAFHUGGSA-N 479.611 0.580 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2NC(=O)CC2(C)C)[C@@H](C)C1 1286879856 KBXOMLAGELWRLI-IMJJTQAJSA-N 452.581 0.152 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@@H](C)NS(C)(=O)=O)n3C[C@H]3OCC[C@H]3C)C[C@H]2C)CC1 1286886790 IQZRCGUNDWSNRV-UNNPPQAFSA-N 497.666 0.302 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCc2cnn(C)c2)C1 1286920863 DWCAZMMGFAGYQC-DOTOQJQBSA-N 466.612 0.607 0 10 JCAE CC(C)[C@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(O)CCS(=O)(=O)CC2)CCS1 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CCNC(=O)N1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CCS(=O)(=O)C(C)(C)C)CC1 1296301165 AZJUOFIAQBXKMK-OAQYLSRUSA-N 486.639 0.995 0 10 JCAE CCOCc1nnc(N2CCN(c3ccc(O)cc3)CC2)n1CC1(O)CCS(=O)(=O)CC1 1297278833 GZDXFALTKBSQAB-UHFFFAOYSA-N 465.576 0.787 0 10 JCAE CNC(=O)C(C)(C)Cn1c(CN2CCCC2=O)nnc1N1CCN(c2nccnc2C)CC1 1298943480 HLISZZAZIZMBOX-UHFFFAOYSA-N 455.567 0.598 0 10 JCAE CNS(=O)(=O)CCn1c(-c2sc(N3CCOCC3)nc2C)nnc1N(C)CC1CC1 1299295391 BWIFOXNKPYKDRQ-UHFFFAOYSA-N 455.610 0.942 0 10 JCAE CNS(=O)(=O)CCn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCN(C(C)(C)C)CC1 1299314355 DVXSPCKHUBATIG-UHFFFAOYSA-N 491.666 0.922 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(C)CCCO2)CC1=O 1303195402 AXLPQGMBCBRCDU-UWJYYQICSA-N 484.623 0.485 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCCC2)CC1=O 1303196259 GWMPRHIXCRVGIE-KRWDZBQOSA-N 484.623 0.221 0 10 JCAE CC1CCN(C[C@@H]2CCCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3C[C@]3(O)CCN(C)C3)C2)CC1 1305104862 ACNHJEIUHQHLET-QTEQDKRBSA-N 497.710 0.903 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCO2)CCN1CC(F)(F)F 1305186602 BRDWDBVTQWOZRJ-BZUAXINKSA-N 496.556 0.863 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1Cc1cccc(C(=O)NC)c1 1305785512 GPOQJINTBAFTMK-UHFFFAOYSA-N 498.632 0.815 0 10 JCAE COC(=O)c1cc(Cl)c(C)c(S(=O)(=O)NCCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 1309059820 GNFRYJFQIYQDAI-LBPRGKRZSA-N 452.938 0.407 0 10 JCAE CCN1C[C@H](C)N(c2nnc(CN3CCCC3=O)n2CCCN(CC)S(C)(=O)=O)C[C@@H]1C 1313874054 GEIAFIVUJSQISN-ROUUACIJSA-N 469.656 0.991 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCSC2)CC1 1313989734 GZAMGSGBAILWDS-DLBZAZTESA-N 470.665 0.582 0 10 JCAE COCC(=O)NC1CCN(c2nnc(-c3ccc4c(c3)OCO4)n2CCS(C)(=O)=O)CC1 1315753962 FNBOCTQUTDUHQU-UHFFFAOYSA-N 465.532 0.450 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCN2CCCCCC2=O)CC1 1359373577 AOFJKUNHEQSXCD-QGZVFWFLSA-N 483.639 0.740 0 10 JCAE CNC(=O)NC1CCN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccc(Cl)cc2)CC1 1451447097 AUWJAFBAYYVTRL-INIZCTEOSA-N 458.968 0.793 0 10 JCAE COC(=O)c1c(NC(=O)CN2CCN(CCS(N)(=O)=O)CC2)sc2c1CC[C@H](C)C2 1459722104 HFSZFGDEZFKFBY-ZDUSSCGKSA-N 458.606 0.504 0 10 JCAE O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 1463647457 CIBMFUNCGNPYDL-KRWDZBQOSA-N 455.508 0.310 0 10 JCAE CC(=O)NCC(=O)N1CCCN(C(=O)c2c(F)ccc(S(=O)(=O)NC3CC3)c2F)CC1 1470993410 GMBRNESRPDJFKL-UHFFFAOYSA-N 458.487 0.216 0 10 JCAE Cc1cccc(CN2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CCn3cncn3)CC2)c1 1492534571 GVEHBBGNWZVNQG-SFHVURJKSA-N 473.607 0.811 0 10 JCAE C[C@H]1CN(CCCn2c(CN3CCCC3=O)nnc2N2CCCN(S(C)(=O)=O)CC2)CCCO1 1494534627 ICPOROUATXGQFR-IBGZPJMESA-N 497.666 0.373 0 10 JCAE CC[C@@]1(C)CN(c2nnc(CNC(=O)c3cccs3)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1 1497653042 CBZXWJJXKQSCAE-VQTJNVASSA-N 483.616 0.825 0 10 JCAE CCc1ccc(-c2nnc(N(C)CCNS(C)(=O)=O)n2CC(=O)N2CCOCC2)cc1 1497859911 FOHGCJXTWLIIBT-UHFFFAOYSA-N 450.565 0.352 0 10 JCAE CCC[C@@H]1CN(c2nnc(Cc3ccccn3)n2C[C@]2(O)CCS(=O)(=O)C2)CCN1CCOC 1500274960 CLHHIIPHZLWKTE-NFBKMPQASA-N 492.646 0.751 0 10 JCAE 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0 10 JCAE CC(C)C(=O)NCCn1c(-c2cnccn2)nnc1N1CCN([C@H](C(N)=O)c2ccccc2)CC1 1508821123 GOKZBQFWMIZKNO-FQEVSTJZSA-N 477.573 0.856 0 10 JCAE CC(C)Cc1nnc(N2CCN(C[C@@H](O)c3ccccc3)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1509222734 DOBUFVFNVZVNQF-OFNKIYASSA-N 477.631 0.882 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc(Cc2cccnc2)n1CCCN1CCC[C@H]1C(=O)N(C)C 1511972133 BNTAKSFIKOLUQT-ICSRJNTNSA-N 468.606 0.874 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CCCC(=O)N(C)C 1513970501 AYLJWZYLFBJMOT-QGZVFWFLSA-N 466.546 0.775 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(-c2ccc(-n3cnnn3)cc2)n1CCNC(=O)C(C)C 1513971606 HWYVHPDAQNGXPG-KRWDZBQOSA-N 452.523 0.408 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(OC)c(O)c2)CC1 1515995299 GYKUGHCHTJJYCB-QGZVFWFLSA-N 492.602 0.201 0 10 JCAE C[C@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(C[S@](C)=O)cc2)CCN1S(C)(=O)=O 1520778385 CIYDXGUEGLVZNG-IMWBWPSTSA-N 494.643 0.626 0 10 JCAE CS(=O)(=O)N1CCC(C(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)ncn3)C2)CC1 1530411598 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JCAE CCN1CCC[C@@H]1Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1296054476 BGPPUZCAZFOMOD-MOPGFXCFSA-N 460.627 0.643 0 10 JCAE Cn1cc(-c2nnc(N3CCC[C@H](S(=O)(=O)N4CCOCC4)C3)n2CCC(C)(C)O)cn1 1298816519 FXQYSQBPYOEWML-KRWDZBQOSA-N 467.596 0.470 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(N2CCCC2)CCOCC1 1298981569 DUDUCZQZEDUNPQ-QZTJIDSGSA-N 482.651 0.644 0 10 JCAE CN1CC[C@@H]2CN(C(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C/c3ccccc3)C[C@@H]2C1 1300182992 FGWFIWPAXWVBDD-PKYIGFARSA-N 469.629 0.790 0 10 JCAE COCc1nc(Cn2c([C@@H]3CCC(=O)N3)nnc2N(CCS(C)(=O)=O)C2CC2)cs1 1301209248 DTMDEHDCWGRDPZ-AWEZNQCLSA-N 454.578 0.894 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(-c4cccnc4)n3CC(=O)NC(C)C)C[C@@H]2C)CC1 1301768578 XMEGJEIPGSCQTM-FXAWDEMLSA-N 454.579 0.854 0 10 JCAE COCCN1C[C@H](Cn2c(CC(C)(C)C)nnc2N2CCC(NS(C)(=O)=O)CC2)CC1=O 1301862203 GZAUWSZTDLVCCT-MRXNPFEDSA-N 470.640 0.880 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc(-c3cccc(C)n3)n2Cc2nncn2C)CC1 1305644178 GMJGRIGJWBYXGI-MRXNPFEDSA-N 452.567 0.862 0 10 JCAE CCCN1CC[C@@H](Cn2c(C(=O)NC(C)C)nnc2N2CCCN(S(C)(=O)=O)CC2)C1 1307028900 CPCUHHRFXYPBGC-QGZVFWFLSA-N 455.629 0.620 0 10 JCAE CCN(C(=O)CN1CCN(CCO)C(C)(C)C1)c1c(O)nc(=O)n(Cc2ccccc2)c1N 1307688136 DXBURRAXYXGVOA-UHFFFAOYSA-N 458.563 0.321 0 10 JCAE CCN(CC)C[C@@H]1CCN(c2nnc(CN3CCCC3=O)n2CCN2CCCS2(=O)=O)C1 1313709171 HIPZBSHEOLSKHS-SFHVURJKSA-N 467.640 0.604 0 10 JCAE CCN1CCN([C@H](C)Cn2c(C)nnc2N2CCC[C@H](S(=O)(=O)N(C)CCOC)C2)CC1 1313919391 ANODYJYMBJSRSH-QUCCMNQESA-N 471.672 0.489 0 10 JCAE CCO[C@@]1(c2nnc(N3CCO[C@H](CNC(C)=O)C3)n2CCCN2CCOC2=O)CCOC1 1314143609 ALZWNDIFZWDWCX-UTKZUKDTSA-N 466.539 0.114 0 10 JCAE CN(Cc1ccc(C(N)=O)cc1)c1nnc([C@@H]2CCC(=O)N2)n1CC(=O)NCC(F)(F)F 1314730803 FGLKKOQPHRVPDX-ZDUSSCGKSA-N 453.425 0.643 0 10 JCAE COc1ccccc1OCc1nnc(N(C)CC(=O)NC(C)C)n1C[C@@]1(O)CCS(=O)(=O)C1 1315645523 CAYZGKYGVDTATD-NRFANRHFSA-N 481.575 0.376 0 10 JCAE COC[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)C2CC2)C1 1315895903 FRPDUARQPUIKQN-NVXWUHKLSA-N 470.596 0.000 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccnc(SC)c2)CC1=O 1316132679 BZBKUSLXSUMNJK-MRXNPFEDSA-N 480.616 0.640 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC[C@H](C(N)=O)C3)n2CCc2ccccc2F)C1 1316354245 FSGKVFMFAHISEA-FUHWJXTLSA-N 480.566 0.695 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCc3c(ccnc3O)C2)C1 1359368259 GFNASWMGOMXHKZ-HOCLYGCPSA-N 477.591 0.810 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2CCCS(C)(=O)=O)[C@H](C)C1 1359384224 ROYAYIIQLKWFGL-OXQOHEQNSA-N 457.597 0.810 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(COc3ccc(C)c(C)c3)n2CCS(C)(=O)=O)CCO1 1359451932 BZRXUWSKLHBEHR-LJQANCHMSA-N 465.576 0.860 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCCC1(C)C 1360650627 CMPVNJXXVOGTDY-SUNYJGFJSA-N 463.626 0.453 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1CC1(C)CCOCC1 1360702480 FQIMOYHQTIXMAY-ROUUACIJSA-N 497.666 0.448 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CC(C4CS(=O)(=O)C4)C3)CC2)c1 1449971248 ZXNZFEAYPBUWKT-UHFFFAOYSA-N 454.570 0.793 0 10 JCAE CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1CCC[C@H](CS(C)(=O)=O)C1 1473508708 BOZLUHUDYFHILO-INIZCTEOSA-N 457.618 0.973 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCS(C)(=O)=O)C[C@]2(CCCOC2)O1 1494340338 BMKHUWHYNUINGN-GJYPPUQNSA-N 476.621 0.389 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(O)CCSC2)C[C@@H](C)S1 1494340881 CLKXBWDBNIANLT-ZXFNITATSA-N 477.678 0.809 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cc(C)nn2C)CC1 1496299728 CYXDATJCXYTPAM-DOTOQJQBSA-N 495.654 0.015 0 10 JCAE CCc1cnc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)s1 1498183479 GTILUTWMEKOVGF-ZDUSSCGKSA-N 455.610 0.954 0 10 JCAE CN(Cc1ccccc1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)N(C)C 1503483552 AVFVAOHNHPKTPY-KRWDZBQOSA-N 486.620 0.139 0 10 JCAE CN(CCn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)NC2CC2)CC1)CC(F)(F)F 1503606219 AQAQVMPCQFDBCV-UHFFFAOYSA-N 486.543 0.409 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(Cc2cccnc2)n1C[C@H]1CCCS(=O)(=O)C1 1503621173 CBUYYDATHZWEQG-MRXNPFEDSA-N 456.594 0.074 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCc2scnc2C)C1 1503722499 GEGZYXDRGIMVNI-UGSOOPFHSA-N 455.610 0.858 0 10 JCAE COCC1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCc3nn(C)c(=O)cc3C2)CCC1 1504627267 IEYXNZUNGKYSAE-AWEZNQCLSA-N 465.580 0.361 0 10 JCAE CC(C)CC[C@@](C)(O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1509260340 HFVVHUNDIMGWIW-WZONZLPQSA-N 477.610 0.991 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC3(CCN(C)C3=O)CC2)n1CC(C)(C)CN(C)C 1510197100 CNMSADSFWMJLAX-INIZCTEOSA-N 469.656 0.925 0 10 JCAE Cc1cc(C)cc(OCc2nnc(N(C)CCNS(C)(=O)=O)n2C[C@@H]2CCS(=O)(=O)C2)c1 1510579408 BUVBHMPUMIIPSY-KRWDZBQOSA-N 485.632 0.894 0 10 JCAE Cc1cccc(C(=O)NCCn2c([C@H]3CCC(=O)N3)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)c1 1511059450 DCUTXJQBPHKKAT-QZTJIDSGSA-N 474.587 0.981 0 10 JCAE Cc1cccc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)[C@@H](C)CS(C)(=O)=O)n1 1511159654 GGTPJYPEMPJZQX-GJZGRUSLSA-N 458.610 0.704 0 10 JCAE C[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)CN2CCOCC2)C1 1512215962 FHSPGYMAFLKFGU-GUDVDZBRSA-N 470.640 0.816 0 10 JCAE C[C@@H]1CCCN1CCn1c(CN2CCCC2=O)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1512250953 HZKLXYDMGLAZMJ-MSOLQXFVSA-N 467.640 0.650 0 10 JCAE CC[C@H](C)NC(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ncccn2)CC1 1513168668 HEXAUMSGOPNTEL-HOTGVXAUSA-N 479.611 0.310 0 10 JCAE CCN(CC)C(=O)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1515476295 GDYPSHHQZFZVSB-CVEARBPZSA-N 475.637 0.452 0 10 JCAE CCN(CCCn1c([C@H]2CCOC2)nnc1N1CCO[C@@](C)(c2cnn(C)c2)C1)S(C)(=O)=O 1515713709 BDOHGEWKBSSPOJ-LAUBAEHRSA-N 481.623 0.939 0 10 JCAE CCN1C[C@H](C)N(c2nnc(Cn3nc(C)cc3C)n2CCS(=O)(=O)N(C)C)C[C@H]1C 1515819653 BSUUTZSIAMUXGI-MSOLQXFVSA-N 452.629 0.950 0 10 JCAE CCOC1CC(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)OC[C@H]3C2)C1 1516360734 HHEVSTRZKKLTOM-YHNBSYBMSA-N 456.569 0.734 0 10 JCAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc(CN2CCCC2=O)n1CCN1CCOC(C)(C)C1 1516790432 AUKSEFWJEVKVKK-KRWDZBQOSA-N 470.640 0.771 0 10 JCAE CCS(=O)(=O)CCn1c(-c2cc(OC)c(OC)c(OC)c2)nnc1N1CCN(C)C(=O)C1 1516805918 BUYCBKPDWIVQOH-UHFFFAOYSA-N 467.548 0.684 0 10 JCAE CN(C[C@@H]1CCCN(c2nnc(CC(C)(C)C)n2C[C@@]2(O)CCS(=O)(=O)C2)C1)S(C)(=O)=O 1517220836 HFGCDLTUPDNIQI-JXFKEZNVSA-N 491.680 0.524 0 10 JCAE CN1CCN(CCn2c(C(=O)N3CCCC3)nnc2N2CCC(OCC(N)=O)CC2)CC1(C)C 1517417440 BJOIWNXFCUUKDN-UHFFFAOYSA-N 476.626 0.011 0 10 JCAE CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)Cc2ccccc2)CC1=O 1517418848 GJSLBTNPHFELTK-KRWDZBQOSA-N 481.600 0.074 0 10 JCAE COCc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(=O)N(C)C)CC2)cc1 1518803211 BOJCASPDWBNMLY-KRWDZBQOSA-N 493.634 0.293 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCSC2)CC1 1519218485 FPHJCOPGJVWQCP-MSOLQXFVSA-N 488.680 0.523 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(-c3ccccc3F)n2CCNC(=O)c2cc[nH]n2)CCO1 1541073994 GEDWDXARKGCKMB-OAHLLOKOSA-N 456.482 0.579 0 10 JCAE CC(C)NC(=O)c1nnc(N(CCS(C)(=O)=O)C2CC2)n1CC1(O)CCN(C(C)C)CC1 1541645402 HQDOZHFOBBJRCA-UHFFFAOYSA-N 470.640 0.665 0 10 JCAE Cc1nc(N2CCOCC2)sc1-c1nnc(N2CCN(C)C(=O)C2)n1CCNC(=O)C(C)C 1542053742 ACQNZWBIXQJSMS-UHFFFAOYSA-N 476.607 0.597 0 10 JCAE CCNS(=O)(=O)c1ccc(F)c(C(=O)NCCS(=O)(=O)NC[C@H]2CCCCO2)c1 1543756213 GDMVIUHNIDMJDR-CYBMUJFWSA-N 451.542 0.342 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(C(=O)Nc2ccccn2)n1Cc1ncnn1C(C)(C)C 1544544035 DSGXJJGATYUHQK-AWEZNQCLSA-N 452.523 0.987 0 10 JCAE CC[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CCS(=O)(=O)C(C)(C)C)CCN1CCOC 1546743319 ADJCWIUMUKAEJG-DLBZAZTESA-N 470.640 0.990 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc([C@@H]3CCOC3)n2CCCN2CCC(O)CC2)CC1 1547416683 BYDRLOKBJSLCHE-HXUWFJFHSA-N 477.654 0.619 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCOc2ccccc2C)CC1 1547767155 GKBVAKCYUORTAF-IBGZPJMESA-N 490.630 0.826 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@H](C(N)=O)C3)n2CCCN2CCC[C@H]2C(=O)N(C)C)CCOC1 1547883320 ATAWIBWRYHGJFF-IUKKYPGJSA-N 477.610 0.185 0 10 JCAE CN(CC1CC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(=O)(=O)c1ccccc1 1554212671 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O=C(C[C@H](O)CNC(=O)OCC1c2ccccc2-c2ccccc21)N[C@H]1C(=O)NC[C@@H]1C(=O)O 757541641 JBWSWJYVAUGJQT-LTBCBRHQSA-N 467.478 0.592 0 10 JCAE CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](C)OC(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)C1 913199890 FXOPFONEIZIODP-HBUWYVDXSA-N 462.478 0.979 0 10 JCAE CCC[C@@H]1[C@@H]2N=C(c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)NC(=O)[C@@H]2NN1C 1083819335 FXYHBNWQGVNAOR-YZGWKJHDSA-N 478.619 0.254 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COCC(=O)OC)c1 1136753003 HWGOFLAYKMBEKM-UHFFFAOYSA-N 456.565 0.597 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCS(=O)(=O)C[C@H](C)C2)cc1 1183184755 ABPXAHYBGDDAHN-OAHLLOKOSA-N 459.590 0.340 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(Cc4ccncc4)n3CC(=O)NC(C)C)C[C@H]2C)CC1 1286887537 SGKJBDIPDGGZTA-WIYYLYMNSA-N 468.606 0.777 0 10 JCAE C[C@H](Cn1c(Cc2ccncc2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1)N(C)C 1288663166 GIRQMCBDJUTPJG-UYAOXDASSA-N 477.635 0.845 0 10 JCAE C[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)CN2CCOCC2)[C@@H]1C 1288709016 HXMDMPLRAXXPLL-HCXYKTFWSA-N 470.640 0.814 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCS(=O)(=O)CC2)n1CCCN1C[C@H](C)C[C@@H](C)C1 1291012951 GWEFENXRKAHMNK-ZACQAIPSSA-N 476.669 0.491 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(S(C)(=O)=O)CCC2)CCO1 1293595002 AFVJUTHQPJWYBU-HZPDHXFCSA-N 491.636 0.194 0 10 JCAE CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CCN(C(C)C)CC2)C[C@H]1C 1296158282 HVHIOYKUONEZQJ-MOPGFXCFSA-N 468.668 0.946 0 10 JCAE CCN1CCN(CCCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(CC)C2CC2)CC1 1296204156 HDAHCKCHSZUAIS-IBGZPJMESA-N 469.656 0.627 0 10 JCAE Nc1nc(O)ncc1N1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)CC1 1296500249 GDZBCISCPBHXIA-UHFFFAOYSA-N 450.496 0.650 0 10 JCAE CCOCc1nnc(N2CCCN(S(C)(=O)=O)CC2)n1CCS(=O)(=O)Cc1ccccc1 1297252361 IFKSHRSGLPRYQA-UHFFFAOYSA-N 485.632 0.901 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[C@H]2CCO[C@H](C)C2)CCO1 1299127728 ICWHISYPWOSHIB-UGUYLWEFSA-N 458.585 0.045 0 10 JCAE C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCN3CCC4(C3)OCCO4)cc2)C[C@@H](C)O1 1301177244 DBJMYPCELBHLTG-IAGOWNOFSA-N 453.561 0.663 0 10 JCAE COC[C@H]1CCCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCN2CCOC2=O)C1 1301230388 DKUJFRSZDIZFAX-CVEARBPZSA-N 458.585 0.984 0 10 JCAE COCCN1C[C@H](Cn2c(C)nnc2N(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)CC1=O 1301859928 GJTRWEUACQPAEP-GDBMZVCRSA-N 450.565 0.926 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc(CC3CC3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)C1 1301871036 CUZAFKLELZQIQW-IBGZPJMESA-N 467.574 0.847 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(C)cc2F)CCO1 1301892187 BVTXQTSTUHKUGN-RHSMWYFYSA-N 468.555 0.725 0 10 JCAE CS(=O)(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2ccc(F)cc2F)CC1 1302478126 CZEZXUWHXVEAGO-UHFFFAOYSA-N 454.503 0.922 0 10 JCAE CC(C)[C@@H]1OCC[C@H]1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CCNS(C)(=O)=O 1302792286 FGQAQHFVWGFKLN-XHSDSOJGSA-N 463.626 0.227 0 10 JCAE CC(C)NC(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C(F)(F)F)C1 1303422437 CDGPZSGVKUPEBW-RYUDHWBXSA-N 456.491 0.571 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(=O)N3CCCC3)CC2)n1C[C@H]1CCCS1 1303864442 CGKHYNWIMMSVCT-DLBZAZTESA-N 485.680 0.528 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](Cc3ccccc3)C2)n1C[C@@]1(O)CCN(C)C1 1303867306 HQDXFTAPKGDFIR-LRXVAGHRSA-N 478.619 0.403 0 10 JCAE Cc1cccc(CC2(O)CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CC(=O)N(C)C)CC2)c1 1304481608 FFQALNCQDPZIKA-QGZVFWFLSA-N 478.619 0.859 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC4(CC3)COC(=O)N4)n2CC(=O)NCC(F)(F)F)n1 1304753160 DWYGKUPMACTMOF-UHFFFAOYSA-N 470.456 0.897 0 10 JCAE CC1CCN(CCCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC(=O)N(C)C[C@@H]2C)CC1 1305103184 FGBVIMGKFVUBRB-RBUKOAKNSA-N 497.666 0.400 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CC1(CS(C)(=O)=O)CC1 1305116549 GTLSXYYJEDDYHO-HNNXBMFYSA-N 495.627 0.840 0 10 JCAE CC[C@H](Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@@H](C(=O)NC)C1)NC(=O)OC(C)(C)C 1305827332 CVXVSQSKJBEZAV-QLFBSQMISA-N 465.555 0.484 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NCC(=O)N2CCOCC2)c1 1309356502 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1315846126 DBUVGLVOFXNFPZ-KRWDZBQOSA-N 484.623 0.533 0 10 JCAE CSC1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC[C@H](S(C)(=O)=O)C2)CC1 1316397726 DMZIDVORRJOFMR-OLZOCXBDSA-N 451.640 0.797 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)C2CCC2)C1 1359371197 GUSOCGBIEBIEFP-SJLPKXTDSA-N 454.597 0.858 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CC(=O)N2CCOCC2)n1C[C@@H](C)Oc1cccc(F)c1 1360534225 DRXJGJRLHXLRKP-CVEARBPZSA-N 498.581 0.790 0 10 JCAE CN(C)S(=O)(=O)c1cc(C(=O)N2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)n(C)c1 1435118024 HEGYUDFCUZGJMG-IBGZPJMESA-N 459.572 0.839 0 10 JCAE CSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N[C@@H]1COC[C@H]1O 1449649316 BMHKNBVDJZYCON-BFHYXJOUSA-N 453.380 0.725 0 10 JCAE CCn1c(=O)nc(O)c2c(C(=O)N3CCS(=O)(=O)[C@H]4COCC[C@@H]43)cc(C(C)C)nc21 1451147824 DYOUTBNLGIAIHH-GJZGRUSLSA-N 450.517 0.669 0 10 JCAE O=C(Cn1cc(C(=O)NCCS(=O)(=O)NC[C@@H]2CCCCO2)cn1)NC1CCCCC1 1465196589 ARPTZGUSDSJSRR-SFHVURJKSA-N 455.581 0.550 0 10 JCAE Cc1nnc(N2CCN(CC(=O)N3CCCCC3)CC2)n1C[C@H](N1CCOCC1)C(F)(F)F 1492915117 CPTYQGBFSNXGHP-SFHVURJKSA-N 473.544 0.984 0 10 JCAE CCC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(C)(C)C(=O)NC)CCN1CCOC 1500266021 DRLUFYGMUJCZLY-QZTJIDSGSA-N 484.667 0.890 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCNC(=O)c2cccc(C)c2)CC1 1502429779 HARXODVEAKSYNE-LJQANCHMSA-N 482.589 0.226 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(C(=O)N(C)C(C)C)CC3)n2CCNS(C)(=O)=O)CCOC1 1502668051 AFEGHNRILHFPEI-NRFANRHFSA-N 486.639 0.563 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2cccc(OC)c2)nnc1N1CCC[C@H](C(=O)NC)C1 1503279981 FSLLVTYEMRFZPN-INIZCTEOSA-N 450.565 0.855 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc(CNC(=O)c2cccs2)n1CC1(N2CCOCC2)CC1 1503713269 CINREZQKRQZYPX-MRXNPFEDSA-N 475.619 0.953 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2nccc(C(F)F)n2)C[C@@H](C)O1 1504709804 FSNQHPQENZPEQN-UPJWGTAASA-N 475.522 0.904 0 10 JCAE COCCN(C)CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1504849697 FBVUUPACTHWARU-ZWKOTPCHSA-N 463.583 0.025 0 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CN(C)C(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCC2(CCN(C)C2=O)CC1 1766859086 DCKDRFPBOAXMEG-UHFFFAOYSA-N 454.535 0.852 0 10 JCAE CN(C[C@H]1CCCCO1)c1nnc(CNC(=O)c2cccs2)n1C[C@]1(O)CCS(=O)(=O)C1 1767221898 AJOOZRSEVFTRJR-FOIQADDNSA-N 483.616 0.825 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(C(=O)N2CCCC2)n1C[C@H](c1ccsc1)N(C)C 1767387375 GYWSMRNKQUBLQI-MRXNPFEDSA-N 469.637 0.864 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)N(C)Cc2ccccc2)C1 1767602902 AZPPXKQTZRASQH-ZHRRBRCNSA-N 491.618 0.509 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(C)(C)N2CCC[C@@H](C)C2)CC1 1767824449 FUCYHDAJGNNLQN-SJORKVTESA-N 484.671 0.860 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2COc3ccccc3O2)nnc1N(C)CCN1CCOC(C)(C)C1 1767851927 AZQCKTPSZFXARD-LJQANCHMSA-N 494.618 0.887 0 10 JCAE CN(CC1CC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCOCC1 1768757376 CQLVEBSELQXDFL-QGZVFWFLSA-N 456.613 0.568 0 10 JCAE COc1ccccc1-c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1CCc1n[nH]c(C)n1 1768886841 ARUYVXQTWCFMPZ-UHFFFAOYSA-N 453.551 0.833 0 10 JCAE CNS(=O)(=O)CCn1c(COc2ccccc2F)nnc1N1CCC2(CCN(C)C2=O)CC1 1769379769 GKUJSZXLSRYCDK-UHFFFAOYSA-N 480.566 0.994 0 10 JCAE O=C(O)[C@H]1O[C@@H](N2C(=O)CC(=O)N(c3ccccc3)c3cc(Cl)ccc32)[C@H](O)[C@@H](O)[C@@H]1O 1848438023 JWVNKYPIBIBYJE-UHZRXMQZSA-N 462.842 0.634 0 10 JCAE NC(=O)CC[C@H](Nc1cc(-c2cc3cnccc3c(N[C@@H](CCC(N)=O)C(=O)O)n2)ccn1)C(=O)O 1857823185 MZDJNIRGVZOEDI-HOTGVXAUSA-N 495.496 0.953 0 10 JCAE CCOc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)cc1 1858309094 ODUKRHUSOCQQHK-MRXNPFEDSA-N 459.590 0.636 0 10 JCAE COCc1nnc(NC(=O)CN2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)s1 1858632462 NEXXOJPSWZVFDN-UHFFFAOYSA-N 471.561 0.647 0 10 JCAE CCOC(=O)CCN(C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CCCO2)cc1 1858981775 HGDONTRQDRYQFO-QGZVFWFLSA-N 455.533 0.808 0 10 JCAE O=CNCCCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(=O)n(Cc2cccc(Cl)c2)c1 1861268724 STFZUIKWNRCHTN-MOPGFXCFSA-N 460.918 0.378 0 10 JCAE CCC[C@H](NC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1)C(=O)NCCNC(C)=O 1861594221 RSXAMSUKAHKKBZ-OALUTQOASA-N 476.574 0.632 0 10 JCAE COC(=O)c1ccccc1N1C[C@@H](C(=O)N[C@H](C)C(=O)NCCCN2CCCC2=O)CC1=O 1861601498 WNFOULPMWNGGKI-CVEARBPZSA-N 458.515 0.460 0 10 JCAE COc1ccc([C@@H]2C(C(=O)NC[C@H]3CCCO3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OC 1865717302 SUTVSSAJNYAHAG-CZUORRHYSA-N 472.498 0.091 0 10 JCAE COc1cc([C@@H]2C(C(=O)NCCCCCO)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc(Cl)c1O 1865725876 HDFYXTUCPHJLPG-CQSZACIVSA-N 494.932 0.425 0 10 JCAE COc1cccc([C@H]2C(C(=O)N3CCC[C@H](CO)C3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 1865737475 NXXJUSRXIQEVSU-BBRMVZONSA-N 456.499 0.018 0 10 JCAE COc1cc(C(=O)NCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)cc(OC)c1OC 1865872889 CXWKEWGMANXYOG-QIIPPGSGSA-N 467.500 0.074 0 10 JCAE COc1ccc(NC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(CCCN(C)C)C3=O)cc1 1866611001 JVMGRZSWEGREMN-FQEVSTJZSA-N 468.510 0.972 0 10 JCAE CC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O)C2=O)C(=O)NCCNC1CCCC1 1867500010 VJACQUBKLFADNN-SCLBCKFNSA-N 458.515 0.913 0 10 JCAE CN1CCN(S(=O)(=O)c2cccc(C(=O)NCC(=O)N3CCN(c4ccccc4)CC3)c2)CC1 1868594387 SZFXQAUUQBFVCI-UHFFFAOYSA-N 485.610 0.701 0 10 JCAE CC[C@](C)(NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)N1CCN(C)CC1 1868739592 PBXMYQBFEFEQDY-NRFANRHFSA-N 455.577 0.927 0 10 JCAE CCC[C@@H](NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)N(CCN)C(C)=O 1868743933 WDVMYRSOYDTBNI-GOSISDBHSA-N 454.549 0.428 0 10 JCAE CCOC(=O)CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC[C@H]1CCS(=O)(=O)C1 1868822742 FUCWLAAHFPZKBQ-WMZOPIPTSA-N 454.545 0.656 0 10 JCAE O=C(O)CN1C(=O)c2ccc(C(=O)NCC(=O)N(Cc3ccccc3)C(=O)[C@@H]3CCCN3)cc2C1=O 1869623877 JKSZBHPGVNIENR-IBGZPJMESA-N 492.488 0.404 0 10 JCAE COc1ccc(/C=C/C(=O)Nc2nc(N(CCO)CCO)nn2[C@@H]2CCS(=O)(=O)C2)cc1OC 1869958727 GRTKSLMYFMZNKQ-MQDFFIGUSA-N 495.558 0.098 0 10 JCAE COc1ccc(N2C[C@H](C(=O)Nc3nc(N(C)CCO)nn3[C@@H]3CCS(=O)(=O)C3)CC2=O)cc1 1870029120 GSQBYYLXZVONMD-GDBMZVCRSA-N 492.558 0.066 0 10 JCAE Cc1nc(NC(=O)COc2cn(CCO)c(CN(C)CCO)cc2=O)sc1C(=O)OCC(C)C 1870324954 ICYQZGDATKVTOU-UHFFFAOYSA-N 496.586 0.860 0 10 JCAE COCCOC(=O)COc1cn(CCCCN2CCCC2)c(CN2CCN(CCO)CC2)cc1=O 1870480020 RDJMOSZFNDVCNN-UHFFFAOYSA-N 494.633 0.403 0 10 JCAE CC(C)NC(=O)COc1cn(CCN2C(=O)CSC2=O)c(CN2CCC(N(C)C)CC2)cc1=O 1870512906 FCSOYKUJACYQRV-UHFFFAOYSA-N 493.630 0.973 0 10 JCAE CCOCCCn1cc(OCC(=O)NCCOC)c(=O)cc1CN1CCC2(CC1)OCCO2 1870521227 OORZMJDXTBQAMI-UHFFFAOYSA-N 467.563 0.755 0 10 JCAE CCCCN(CCO)Cc1cc(=O)c(OCC(=O)NC[C@@H]2CCCO2)cn1CCOCCO 1870547408 YUUSYFGILMZABK-FQEVSTJZSA-N 469.579 0.126 0 10 JCAE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OC)cn1CCOCCO 1870741089 WABJLNCHODCFHS-UHFFFAOYSA-N 491.541 0.476 0 10 JCAE O=C(COc1cn(CCOCCO)c(CNc2ccc3nc[nH]c3c2)cc1=O)NCCCO 1871262082 AJTHHVHTTXKGIG-UHFFFAOYSA-N 459.503 0.223 0 10 JCAE CC(=O)NCCN=c1[nH]c(=NCCNC(C)=O)[nH]c(=Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]1 1871462745 YBFAPQXSERLLFO-UHFFFAOYSA-N 474.875 0.649 0 10 JCAE CCOC(=O)N1CCN(c2nc(=NCCOC)nc(Nc3ccc(S(N)(=O)=O)cc3)[nH]2)CC1 1871506596 VQKUUGWOSDLJRQ-UHFFFAOYSA-N 480.551 0.021 0 10 JCAE COCCN(CCOC)c1nc(=NCCCN(C)C)[nH]c(=Nc2cccc(NC(C)=O)c2)[nH]1 1871535193 PFTGGKIGDOVXMN-UHFFFAOYSA-N 460.583 0.880 0 10 JCAE COc1ccc(N=c2[nH]c(N(CCO)CCO)nc(=NCCCOC(C)C)[nH]2)cc1OC 1871541935 LQBAVHGWOMWMES-UHFFFAOYSA-N 450.540 0.494 0 10 JCAE CCOc1ccc(N=c2[nH]c(N3CCN(CC)CC3)nc(=NCCOCCO)[nH]2)cc1OCC 1871596348 IVDBJTPPQUIQST-UHFFFAOYSA-N 475.594 0.819 0 10 JCAE CCOCCCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(=NCCCOCC)[nH]1 1871743357 ZDEIRTAFDKFQIB-UHFFFAOYSA-N 453.569 0.783 0 10 JCAE COc1ccccc1CNC(=O)COc1nonc1CC(=O)N1CCN(c2ncccn2)CC1 1872626942 XXDUKLHSXQKXDE-UHFFFAOYSA-N 467.486 0.455 0 10 JCAE Cc1c(NC(=O)COc2nonc2CC(=O)NCCc2cnc[nH]2)c(=O)n(-c2ccccc2)n1C 1872657377 YVEBPCNUCAMXTA-UHFFFAOYSA-N 480.485 0.509 0 10 JCAE CCCCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)CC1 1872904553 WCQWLDXAVFAYGJ-INIZCTEOSA-N 450.561 0.842 0 10 JCAE COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1-n1nnnc1-n1cccn1 1873753369 DNRDXJVGCVEKNS-UHFFFAOYSA-N 488.420 0.790 0 10 JCAE CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCCO 1873843031 HFRKJJCBWHYUSL-SFHVURJKSA-N 475.608 0.963 0 10 JCAE Cc1cc(C)n2[nH]c(=NC(=O)CSc3nnc([C@H]4CC(=O)N(C(C)(C)C)C4)n3N)nc2n1 1874552348 PKTLXBYKNVOGIH-LBPRGKRZSA-N 458.552 0.314 0 10 JCAE O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 1889635026 YBPOHQCPOHRAIX-INIZCTEOSA-N 483.598 0.744 0 10 JCAE Cc1oc2ncn(C)c(=O)c2c1C(=O)NCc1nc(N2CCCC2)nc(N2CCOCC2)n1 1889717382 SBODRWXPSQDBSV-UHFFFAOYSA-N 454.491 0.387 0 10 JCAE CN1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)[C@@H](c2ccccc2Br)C1 1889805378 AREOZYYBGGTMCY-OAHLLOKOSA-N 475.347 0.712 0 10 JCAE Cc1cnc2n(c1=O)[C@H](CC(=O)NCc1nc(N3CCCC3)nc(N3CCOCC3)n1)CS2 1890144031 MJDFLBOGDTWZPM-OAHLLOKOSA-N 472.575 0.527 0 10 JCAE CCn1nnc2c(N3CCN(C(=O)c4coc(NC(=O)c5cc(C)on5)n4)CC3)ncnc21 1891271292 NWOXBYBUFCCVTG-UHFFFAOYSA-N 452.435 0.740 0 10 JCAE COCCn1c(C(=O)N2CCC[C@H](N(C)c3ncc(C)cn3)C2)cc2c(=O)n(C)c(=O)n(C)c21 1891344173 XZJRYJWDFNKVRY-INIZCTEOSA-N 469.546 0.525 0 10 JCAE CN(C)c1ccc(O[C@H]2CCN(C(=O)c3c4c(nn3[C@H]3CCS(=O)(=O)C3)CCC4)C2)nn1 1891397102 KAZWWCWZQGQORU-GJZGRUSLSA-N 460.560 0.881 0 10 JCAE Cn1cc(S(=O)(=O)N2C[C@H]3CN(c4ccc(-c5ccccc5)nn4)C[C@@H]3C2)c(=O)n(C)c1=O 1891500093 PGRYTAWHTLGLLC-IAGOWNOFSA-N 468.539 0.298 0 10 JCAE COCCCn1c(C(=O)N2CC(n3c(C)nc4ncccc4c3=O)C2)cc2c(=O)n(C)c(=O)n(C)c21 1891650480 GPHSADHPHARMRV-UHFFFAOYSA-N 493.524 0.186 0 10 JCAE CC(C)N1CCN(C(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 1892344051 ADMUEWZZSZTLEW-UHFFFAOYSA-N 452.577 0.332 0 10 JCAE NC(=O)CCS(=O)(=O)CCn1cnc(I)c1I 2019273107 FUJOZNZXVMBNBP-UHFFFAOYSA-N 483.069 0.383 0 10 JCAE CC(C)(C)OC(=O)N1CCOC[C@H](CNC(=O)[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2080682148 OTEHFRNJAUCXFA-FXUDXRNXSA-N 459.540 0.327 0 10 JCAE O=C(Nc1c(I)ncnc1I)[C@@]12CNC[C@@H]1COC2 2121023173 AESGRQSSGXKFFC-KSBSHMNSSA-N 486.051 0.860 0 10 JCAE Cn1nnc(Br)c1S(=O)(=O)N[C@@H]1CO[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12 2121662378 GQSOEBCLIMQMBJ-IVZWLZJFSA-N 452.331 0.490 0 10 JCAE CC(C)(C)OC(=O)NCCC[C@@H](NC(=O)[C@@]1(NC(=O)OC(C)(C)C)CCS(=O)(=O)C1)C(=O)O 2123901984 YLHGCHPRXJKHCV-ZUOKHONESA-N 493.579 0.943 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N1CC[C@@]2(C1)NC(=O)NC2=O 2124601278 XUTWGKWBIOTAGW-NYHFZMIOSA-N 460.487 0.824 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N1C[C@@H](O)CC12CN(C(=O)OC(C)(C)C)C2 2130048492 ZJVBBUYKIYGKIF-GJZGRUSLSA-N 491.607 0.897 0 10 JCAE CC(C)(C)OC(=O)NCC12CC(CNC(=O)[C@@H]3[C@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)(CO1)C2 2136169863 GTXGIANFALKBJF-DKVWJXKUSA-N 471.551 0.518 0 10 JCAE C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCNC(=O)C12CCN(C(=O)OC(C)(C)C)CC2 2136229081 WAALAQQCJKXSHX-GJZGRUSLSA-N 470.567 0.989 0 10 JCAE C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1COCC2(CN(C(=O)OC(C)(C)C)C2)O1 2253749387 OLLKJUUIEGVQCL-ILXRZTDVSA-N 459.540 0.782 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1CN(C(=O)C(CO)(CO)NC(=O)OC(C)(C)C)C[C@H]1C(F)F 2303917395 DIKIJRSZIPHMNR-NEPJUHHUSA-N 453.483 0.851 0 10 JCAE CO[C@H]1C[C@H](CNC(=O)[C@@H]2[C@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1 2332908575 HARREZBNOFGVGQ-BPKGMFCQSA-N 473.567 0.858 0 10 JCAE CC(C)(C)OC(=O)N1CCO[C@@]2(CCCN(C(=O)[C@H]3[C@H](O)[C@H](O)CN3C(=O)OC(C)(C)C)C2)C1 2357886348 KCLDNIMTDVGOSW-DCZWBIAUSA-N 485.578 0.956 0 10 JCAE CC(C)(C)OC(=O)N1CC(N[C@]2(C(=O)O)CN(Cc3ccccc3)[C@@]3(CCOC3)C2)(C(N)=O)C1 2377066881 GIJNVGGFKIDURS-GOTSBHOMSA-N 474.558 0.939 0 10 JCAE N[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3cn[nH]n3)CS[C@H]12)c1ccc(O)cc1 3830401 UOCJDOLVGGIYIQ-GDZNZVCISA-N 462.513 0.041 0 10 JCAE biogenic O=S1(=O)CC[C@H](NC(=S)Nc2ccc(O)c(NC(=S)N[C@@H]3CCS(=O)(=O)C3)c2)C1 12139564 SVIVGMVMASPYCQ-NWDGAFQWSA-N 478.643 0.339 0 10 JCAE CN1CCN(CCN(CCC(=O)N2CCNCC2)C(=O)c2ccc(Br)cc2)CC1 35422068 LGDYQSYJMBYHAX-UHFFFAOYSA-N 466.424 0.961 0 10 JCAE COc1ccc(/C=C2\SC(=S)N(CCC(=O)N[C@@H](CC(N)=O)C(=O)O)C2=O)cc1OC 35656022 XPRKWSSLEDRCEY-KSSSLANASA-N 467.525 0.740 0 10 JCAE COC(=O)c1cc(O)cc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1 77291882 CCZIKCXUEYMAFV-ARWBCWGVSA-N 484.410 0.251 0 10 JCAE in-vitro Cc1cccc(S(=O)(=O)NCCC(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)c1 96376637 SHESUQSTVKMVKQ-UHFFFAOYSA-N 455.562 0.257 0 10 JCAE N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N1CCC[C@H]1C(=O)O 205474256 LXFMAOOXLATVPN-DNCCFGNJSA-N 469.608 0.402 0 10 JCAE COC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1C(C)=O 206552125 LLZJCNSOJLSWNL-WOJBJXKFSA-N 450.580 0.674 0 10 JCAE CC(C)NC(=O)N[C@@H]1C[C@@H]2C(=O)NC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)N2C1 209524224 PICGOHFQADWCBG-CEXWTWQISA-N 457.579 0.159 0 10 JCAE COC(=O)c1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1 238902893 RQIDPFNWPLKJSV-UHFFFAOYSA-N 456.546 0.898 0 10 JCAE COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c(-c3ccc(O)cc3)oc2c1O 257545585 SSVHQKZUFBBLJY-PQHZQGLWSA-N 462.407 0.792 0 10 JCAE CNC(=O)[C@H]1CN(C(=O)C(=O)NC2CCN(C(=O)CC(F)(F)F)CC2)c2ccccc2O1 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CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C(=O)NC[C@@H]3[C@@H](O)[C@H](O)CN3C(=O)OC(C)(C)C)[C@@H]2C1 2312326370 SIQSAZPLLDBQFC-ZDGDKENJSA-N 455.552 0.947 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](NC(=O)[C@@H]2C[C@H](O)CCN2C(=O)OC(C)(C)C)[C@H](S(C)(=O)=O)C1 2332907807 LYBXUVRNRHJCCM-LVQVYYBASA-N 491.607 0.896 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1COCC[C@@]1(NCC1(C(N)=O)CN(C(=O)OC(C)(C)C)C1)C(=O)O 2349724400 XTMQKWLLKISFQP-ZSEKCTLFSA-N 472.539 0.435 0 10 JCAE CC(C)(C)OC(=O)NCCC1CC(C(=O)O)(N2C[C@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C2)C1 2373862559 JGJNJAIYBIUJGX-GPCWRAGYSA-N 480.484 0.989 0 10 JCAE CCOC(=O)C1CCN(C(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)CC1 17170084 ZKNSRSZJHIALDN-QGZVFWFLSA-N 450.513 0.888 0 10 JCAE COc1ccccc1CC(=O)N[C@@H]1C[C@@H]2C(=O)N[C@@H]3CCN(C(=O)c4cccs4)[C@@H]3C(=O)N2C1 25173177 LUQKHIOYUWQNNN-LHUKNYEISA-N 482.562 0.798 0 10 JCAE biogenic CCN1CC[C@H](CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C1 518650209 CCPKJZYMDCVGCT-GOSISDBHSA-N 466.604 0.616 0 10 JCAE COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 519843111 ANCVKAZFUUMGLS-WBAXXEDZSA-N 451.545 0.999 0 10 JCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cnc(O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1 585154451 JFIBMMBLKDZPFT-UHFFFAOYSA-N 486.462 0.803 0 10 JCAE Cc1nccn1C[C@@H]1CCc2c(c3cccc(O[C@@H]4O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)c3n2C)C1=O 616584475 BLTLDLYCSAWXFJ-CBPLWUPWSA-N 485.493 0.400 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](CC(N)=O)c3ccccc3)c2)CC1 1129254446 FRQKWJBBFAPIFY-FQEVSTJZSA-N 458.540 0.886 0 10 JCAE CN(C)CCN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)[C@H]1CCS(=O)(=O)C1 1137189034 CNTGQTHPKROKOH-MSOLQXFVSA-N 457.618 0.665 0 10 JCAE NS(=O)(=O)NC[C@@H]1CCCCN1C(=O)CNS(=O)(=O)c1ccccc1C(F)(F)F 1140718499 FKVCNLRMGZJUJA-NSHDSACASA-N 458.484 0.158 0 10 JCAE CC(C)(C)[C@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(N)=O 1149578245 FTEDSJHNEQPASF-GOSISDBHSA-N 456.540 0.455 0 10 JCAE CN(Cc1nnc2n1CCN(C)C2=O)C(=O)c1ccc(S(=O)(=O)N=c2cc[nH]cc2)cc1 1155161184 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1296129550 ALPMEYYARAUHNV-PXNSSMCTSA-N 460.627 0.702 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCN(CCOC(C)C)CC2)CC1 1296129889 CIILFOFYHRERKC-RTWAWAEBSA-N 476.670 0.802 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2CC2(N(C)C)CCOCC2)CCOC1 1296648583 AHVROOHMSTYJRF-XMMPIXPASA-N 493.653 0.251 0 10 JCAE CCOC1CC(O)(Cn2c(N3CCCN(S(C)(=O)=O)CC3)nnc2[C@]2(OCC)CCOC2)C1 1296966795 GRAZYXMDNIOGAE-JITJBCMDSA-N 487.623 0.332 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc(CN2CCCC2=O)n1CC(=O)N1CCN(c2ccccc2)CC1 1298992033 GZZKCGZYVVVDBK-IBGZPJMESA-N 496.616 0.568 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCn2cnc3ccccc32)C1 1299004832 DQJMECKHZGICKS-QVKFZJNVSA-N 474.591 0.901 0 10 JCAE COCC(=O)NC1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@]2(O)CCSC2)CC1 1300902586 GCNFARZWRGABBR-NRFANRHFSA-N 475.575 0.525 0 10 JCAE COC[C@@H](C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccc(C(N)=O)cc1 1300974273 FSYUSFJZVAKRMZ-MAUKXSAKSA-N 480.591 0.629 0 10 JCAE COCCN1C[C@H](Cn2c([C@H]3CCOC3)nnc2N2CCN(CC(C)C)C(=O)[C@H]2C)CC1=O 1301862679 BTTKWZLAFBPSEY-QRVBRYPASA-N 462.595 0.970 0 10 JCAE CO[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCN2CCCCCC2=O)C[C@H]1OC 1302406890 IBMYITYPPWFTIO-YESZJQIVSA-N 472.612 0.531 0 10 JCAE CS(=O)(=O)[C@H]1CCCN(c2nnc(Cc3ccccn3)n2C[C@H]2CCN(S(C)(=O)=O)C2)C1 1302438624 HMBFOBVCAAWPQD-WMZOPIPTSA-N 482.632 0.559 0 10 JCAE Cc1nc(CCn2c(Cc3ccccn3)nnc2N2CCC[C@@H](CNS(C)(=O)=O)C2)n[nH]1 1304684052 BDMFSXVLTGNHGY-INIZCTEOSA-N 459.580 0.699 0 10 JCAE CC[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCSCC2)C1 1306371749 AZZKNMTVGLEIQN-IAGOWNOFSA-N 458.654 0.896 0 10 JCAE CC[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccc(C(=O)NC)c2)CCO1 1306388900 BYAJPIGZQIYJMP-PBHICJAKSA-N 450.565 0.911 0 10 JCAE CN(C)Cc1ccc(S(=O)(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)cc1 1309025745 BBRUGYAOJJVPSK-IBGZPJMESA-N 459.634 0.648 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c(C(=O)Nc3ccccn3)nnc2N2CC(=O)N(C)C[C@@H]2C)CC1 1313948773 ICTCGJYCEGBGIE-OALUTQOASA-N 483.621 0.866 0 10 JCAE CS(=O)(=O)[C@H]1CCCCN(c2nnc(-c3ccccn3)n2CC2(O)CCS(=O)(=O)CC2)C1 1316335809 GDNIKSNZJHWVJM-INIZCTEOSA-N 483.616 0.683 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCOC[C@@H]2CCCO2)CC1 1359373777 HQTQGIDVENGOHG-WMZOPIPTSA-N 472.612 0.533 0 10 JCAE CC(C)[C@](C)(O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](CN(C)S(C)(=O)=O)C1 1359650180 DDMHIJGZGJYWMQ-RZQQEMMASA-N 456.613 0.744 0 10 JCAE CCN1CCN(C(=O)CC2CCN(C(=O)c3cc(S(=O)(=O)CC)cnc3O)CC2)CC1 1443914155 CSVQXVQQMGGYTN-UHFFFAOYSA-N 452.577 0.987 0 10 JCAE CC[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)[C@H](CC)CN1C(C)=O 1445182235 HXUYKWOADUBGCT-BRWVUGGUSA-N 450.561 0.935 0 10 JCAE CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)CC[C@@H]1CCCN1C(=O)OC(C)(C)C)C2 1466906056 CPIJYNZJOKHWGK-HNNXBMFYSA-N 450.540 0.655 0 10 JCAE C[C@@H]1CN(c2nnc(-c3ccc[nH]3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCN1CC(F)(F)F 1494296394 BLLCEWKYBSIEHC-DYVFJYSZSA-N 462.498 0.896 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCO[C@H](C(C)C)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1497086167 DKGBGMLPPNCBCC-OXJNMPFZSA-N 457.597 0.607 0 10 JCAE CCN(CC)C(=O)CCCn1c(-c2ccc[nH]2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1501755571 AYMKZVAIASYCKO-UHFFFAOYSA-N 498.592 0.388 0 10 JCAE CCNC(=O)C(C)(C)Cn1c(Cn2nc(C)cc2C)nnc1N1CCc2nn(C)c(=O)cc2C1 1502389491 GGMPYFIASNLUIG-UHFFFAOYSA-N 467.578 0.958 0 10 JCAE CO[C@H](C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(C(=O)N2CCOCC2)CC1 1503937808 CZMZEDGDTADZCZ-WBVHZDCISA-N 455.581 0.290 0 10 JCAE COCC1(CCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(CC(N)=O)CC2)CCC1 1504623803 IEMNRUNNAYKSHV-GOSISDBHSA-N 498.650 0.910 0 10 JCAE C[C@H]1CN(c2nnc(-c3ccc[nH]3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CCN1S(C)(=O)=O 1505284394 FEYOAUHSTAQXJC-GJZGRUSLSA-N 471.609 0.025 0 10 JCAE CC(C)(C)OC(=O)NC[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CCNC(=O)C2CC2)CCO1 1508665598 DGNKULYYHYLRMR-JKSUJKDBSA-N 477.566 0.485 0 10 JCAE C[C@H](Cn1c(CN2CCCC2=O)nnc1N1CC[C@@H](C(=O)NCC(F)(F)F)C1)N1CCOCC1 1510074748 ALWJJUIHSSWREK-HZPDHXFCSA-N 487.527 0.626 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCN(c3ccccc3)CC2)n1CCNS(C)(=O)=O 1510207096 GBYGNJBATAYXTQ-INIZCTEOSA-N 485.636 0.154 0 10 JCAE Cc1cccc(OCc2nnc(N3CCN4C(=O)OC[C@H]4C3)n2CCS(=O)(=O)N(C)C)c1 1511207223 BJQLZTRNLSGNEB-MRXNPFEDSA-N 464.548 0.698 0 10 JCAE C[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCNS(C)(=O)=O)CCN(C2CCC2)C1 1512365917 BJZOFPXGTPFALO-MRXNPFEDSA-N 453.613 0.374 0 10 JCAE CCC[C@H](C)C(=O)NCCn1c(C2CC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1514279912 GCFKLBDXSDTHNW-SFHVURJKSA-N 461.611 0.689 0 10 JCAE CCC[C@H](C)NC(=O)[C@@H]1CCCN(c2nnc(-c3cnn(C)c3)n2CCS(=O)(=O)NC)C1 1514318352 DXSZALXVHKPPGH-JKSUJKDBSA-N 466.612 0.749 0 10 JCAE CNC(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(OC[C@H]2CCOC2)CC1 1517582988 GUIHEAXQWNXHBV-CABCVRRESA-N 458.585 0.046 0 10 JCAE CN1C(=O)COc2ccc(C(=O)NCCS(=O)(=O)N3CCN(c4ccccn4)CC3)cc21 1533796673 BGZIQOGKXSCBDY-UHFFFAOYSA-N 459.528 0.319 0 10 JCAE O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NC1(C(=O)N2CCOCC2)CCCCC1 1539741896 AKLFQZOXUDJVGI-UHFFFAOYSA-N 454.527 0.736 0 10 JCAE 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492.521 0.483 0 10 JCAE CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 523236252 HKUIFYFSQXQERG-IBGZPJMESA-N 459.547 0.156 0 10 JCAE CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@H](O)[C@@H]1O 575418137 ZMOZJTDOTOZVRT-UTCUMILBSA-N 458.419 0.915 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2OC)CC1 589969100 DJTRKCKIUCHISC-UHFFFAOYSA-N 468.557 0.213 0 10 JCAE CN(C)CCN1CCN(C(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)CC1 728404069 GRJOQRDDKFWWEB-UHFFFAOYSA-N 489.436 0.789 0 10 JCAE CC(=O)N1CCN(C(=O)[C@@H](OC(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2C2CC2)C(C)C)CC1 746740166 CUYYZQYUULZQAY-VXKWHMMOSA-N 484.553 0.721 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@H](C)CN2CCN(C)CC2)o1 1136689400 GHZHUEOBQZNYNM-CVEARBPZSA-N 456.565 0.362 0 10 JCAE CCn1c(=O)c2ccccc2n(CC(=O)N(CCCN(C)C)[C@H]2CCS(=O)(=O)C2)c1=O 1149108125 FCTKSPQHRZZUJP-INIZCTEOSA-N 450.561 0.151 0 10 JCAE CNS(=O)(=O)NC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)CC1 1156465003 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CC(=O)N1CCN([C@H]2CN(c3nnc(Cc4ccccn4)n3CCOCCN(C)C)C[C@H]2C)CC1 1301768175 SYCZUMWVGWFNSQ-OFNKIYASSA-N 484.649 0.831 0 10 JCAE CC(C)C(=O)NC1CCN(c2nnc([C@@H]3CCCCO3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1302422043 FHXVXYVUBVWXJX-LAUBAEHRSA-N 469.608 0.810 0 10 JCAE CC(C)c1nnc(N2CCC(C(=O)N3CCOCC3)CC2)n1C[C@]1(O)CCS(=O)(=O)C1 1302606314 AZOUIDNIJJFOSR-HXUWFJFHSA-N 455.581 0.026 0 10 JCAE NC(=O)C[C@@H]1CCCN(c2nnc(C3CCN(c4ncccn4)CC3)n2CC(=O)NCC(F)F)C1 1303034861 AVRUBJUQZRWMRE-HNNXBMFYSA-N 491.547 0.925 0 10 JCAE O=C1CC[C@H](c2nnc(N3CCC(CC(F)(F)F)CC3)n2C[C@]2(O)CCS(=O)(=O)C2)N1 1303097177 DYTFCEDLNHIBHQ-CXAGYDPISA-N 465.498 0.948 0 10 JCAE CC(C)CN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[C@H]2CCCCO2)CC1=O 1303195950 FUXKTXKGBYCUOC-RTBURBONSA-N 498.650 0.875 0 10 JCAE C[C@@H](c1ccccc1)N(C)C(=O)CN(C)c1nnc([C@@H]2CCC(=O)N2)n1CCNS(C)(=O)=O 1303605767 GJIXQAAJFCWJSF-RDJZCZTQSA-N 477.591 0.434 0 10 JCAE Cc1ccccc1-c1nnc(N2CCN(CC(=O)NC(C)C)CC2)n1C[C@]1(O)CCN(C)C1 1304536406 ABMGDTTVXUUXFC-DEOSSOPVSA-N 455.607 0.967 0 10 JCAE COc1ccc(NC(=O)NCc2ccnc(N(C)C)n2)cc1S(=O)(=O)N1CCOCC1 1310011554 AWGWNGZJEBYPCR-UHFFFAOYSA-N 450.521 0.894 0 10 JCAE COc1ccc(S(=O)(=O)N2CCC(NC(=O)NC[C@]3(C)CCC(=O)N3)CC2)cc1OC 1312053242 AWMGRTXNBVZXHR-FQEVSTJZSA-N 454.549 0.825 0 10 JCAE CN(CCO)S(=O)(=O)c1ccccc1CNC(=O)NC1CCN([C@H]2CCC[C@@H]2O)CC1 1312280305 BKGLFKCEUGUCRD-OALUTQOASA-N 454.593 0.476 0 10 JCAE CN(C)C(=O)Cn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1314640116 FUSNIDSVHFVPOH-INIZCTEOSA-N 474.953 0.506 0 10 JCAE CN(CC(F)(F)F)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOC1=O 1314718869 FDUVPKOYOIQINV-GFCCVEGCSA-N 470.474 0.452 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nc(C)c(C)s1 1315029446 CBMPPMKUBNGRKX-OAHLLOKOSA-N 485.636 0.695 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@]2(O)CCC[C@H]2C)CC1 1315756185 FWARZFABISSPAB-ZOCZFRKYSA-N 469.608 0.463 0 10 JCAE CC(=O)N1CCN(CCn2c(Cc3c(F)cccc3F)nnc2N2CCS(=O)CC2)CC1 1359401875 GZMIWVXGVHMTCD-UHFFFAOYSA-N 466.558 0.880 0 10 JCAE CC(C)COC(=O)N1CCN(c2nnc([C@@H]3CCOC3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1360045892 CZEGVBVJIOPVSM-ZWKOTPCHSA-N 484.623 0.978 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCO[C@H](Cn3cccn3)C2)n1CC(C)(C)N1CCOCC1 1360253337 AZSWGMYHZICEOY-SFHVURJKSA-N 460.583 0.629 0 10 JCAE COCCN(C)S(=O)(=O)c1ccc(N(C)C(=O)c2nc(S(C)(=O)=O)ncc2C)cc1 1459807507 CWZOUKXJPYJPTD-UHFFFAOYSA-N 456.546 0.732 0 10 JCAE C[C@H]1CN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[C@H](C)CN1C 1466149929 CKUIWBMMUFEZBV-DLBZAZTESA-N 454.568 0.990 0 10 JCAE CC(C)(C)OC(=O)N1CC(OCC(=O)N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)C1 1472490315 FVNKUZJPWPJQGD-UHFFFAOYSA-N 452.552 0.585 0 10 JCAE Cc1cnn(CCn2c(C(=O)Nc3ccccn3)nnc2N(C)C2CCN(S(C)(=O)=O)CC2)c1 1492623883 DNPUWUJJEHQAGZ-UHFFFAOYSA-N 487.590 0.991 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1N(C)CCCC1(C)C 1493182181 CKVPHVFWINDERR-KURKYZTESA-N 497.666 0.398 0 10 JCAE CCc1nn(C)c(CC)c1Cn1c(CN2CCCC2=O)nnc1N1CCN(CC(=O)N(C)C)CC1 1498508903 BKYHMIRUQQDQPE-UHFFFAOYSA-N 485.637 0.517 0 10 JCAE CN(C)S(=O)(=O)c1cccc(-c2nnc(N3CCNC(=O)CC3)n2Cc2cnn(C)c2)c1 1503405088 FTRLWEZSQWDWPH-UHFFFAOYSA-N 458.548 0.304 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](CNC(=O)C(C)(C)C)C1 1503406683 BGEBALJUDJRJAY-JKSUJKDBSA-N 483.639 0.499 0 10 JCAE COCC[C@](C)(O)Cn1c(CN2CCCC2=O)nnc1N1CCO[C@H](Cn2cc(C)cn2)C1 1504758151 GTMWBRLSXBVDBC-AVRDEDQJSA-N 461.567 0.598 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(c2nnc(C(C)C)n2C[C@@]2(O)CCN(C)C2)C1 1504860222 DLOPGBBTQGGVAX-FXAWDEMLSA-N 458.629 0.345 0 10 JCAE COCCN1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2CCNC(=O)C(C)C)CC1=O 1504913332 HLGUHAOPHYKEHO-UHFFFAOYSA-N 472.546 0.784 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCSC2)CC1 1508175435 CEZYOBIXBGNAFS-FZKQIMNGSA-N 460.626 0.203 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(F)c2)CCO1 1508373991 HLSXKYFUOXQMFA-OALUTQOASA-N 496.565 0.140 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@H](N3CCCC3=O)C2)n1C[C@H](C(C)C)N1CCOCC1 1509637705 HTGCQKPEKSYUKF-RBUKOAKNSA-N 461.611 0.974 0 10 JCAE CC(C)OCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1509874860 BQCXHFPWFSFSGD-GOSISDBHSA-N 468.624 0.350 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc(CN3CCCC3=O)n2C[C@H](C)CN2CCOCC2)C[C@@H](C)O1 1510103409 DNQRQNBTUIVPKI-NJYVYQBISA-N 477.654 0.914 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)[C@H]2CCS(=O)(=O)C2)n1CC(C)(C)c1ccccn1 1510149480 BCYXMJVWOHGFER-CABCVRRESA-N 470.621 0.884 0 10 JCAE CCc1nn(C)c(CC)c1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(C)(OC)C1 1513758025 AYGSXLGAMXTIOW-SFHVURJKSA-N 481.623 0.743 0 10 JCAE CCC[C@](C)(O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](N2CCCS2(=O)=O)C1 1514258185 DBSRCQLBDFITDN-HLIPFELVSA-N 489.664 0.736 0 10 JCAE CN(CCn1c(CN2CCCC2=O)nnc1N(C)CC(=O)N1CCOCC1)Cc1ccccc1 1517314722 AENIGKGZEVTWNJ-UHFFFAOYSA-N 469.590 0.828 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@H]1CSCCS1 1517355766 HHXAIPZAIUACKH-QWHCGFSZSA-N 454.665 0.510 0 10 JCAE CNS(=O)(=O)CCn1c(COc2cccc(C)c2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1517625315 CRVQMOINODMCTH-OAHLLOKOSA-N 457.578 0.338 0 10 JCAE COCc1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(S(C)(=O)=O)CC2)c1 1518810973 GSPATCHUQZSRDV-SFHVURJKSA-N 483.616 0.457 0 10 JCAE CN(C)S(=O)(=O)c1cccc2c1CCN(C(=O)C1=CN3CCS(=O)(=O)N=C3C=C1)C2 1525745227 CYCXPGVUCDLVLG-UHFFFAOYSA-N 450.542 0.319 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](S(C)(=O)=O)C2)n1Cc1ccnc(OCC2CC2)c1 1541929935 BQJJOWDUHIFKJB-YOEHRIQHSA-N 498.631 0.744 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncccc3F)CC2)n1CCN1CCCC1 1541942423 DHPYOMIPFFKFOE-INIZCTEOSA-N 466.587 0.845 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@@H]3CCCCO3)n2CCNS(C)(=O)=O)CC1 1545714710 GDENOVKKLRUYPA-IRXDYDNUSA-N 471.628 0.106 0 10 JCAE COC(=O)CCN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)C[C@@H]1C 1546256570 CKUAFTAJLMQDDZ-YOEHRIQHSA-N 455.581 0.523 0 10 JCAE CCO[C@]1(c2nnc(N(C)C3CCN(S(C)(=O)=O)CC3)n2CC(=O)NC(C)C)CCOC1 1547856943 HSGIDKPRPNHJGF-HXUWFJFHSA-N 472.612 0.315 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c([C@H]3CCOC3)nnc2N2CCO[C@H](CNC(C)=O)C2)c1 1554499602 BLKPMLKJQDHWIN-ZWKOTPCHSA-N 478.575 0.080 0 10 JCAE CNS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC[C@@H](Cc2noc(C)n2)C1 1554509504 FEGBOLACBAGFNJ-HNNXBMFYSA-N 466.568 0.100 0 10 JCAE CO[C@]1(C)CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)CN2CCOCC2)C1 1554680206 BYQKXTADPOCRGU-FUHIMQAGSA-N 458.629 0.862 0 10 JCAE COc1ccc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCCN(S(C)(=O)=O)CC2)c(F)c1 1554936973 BOMPWMNXENYIRN-QGZVFWFLSA-N 466.539 0.897 0 10 JCAE COc1ccccc1Cc1nnc(N2CCC[C@@H](S(C)(=O)=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1555073253 DXVQQHTXHJRBIB-DYESRHJHSA-N 498.627 0.441 0 10 JCAE COc1ccncc1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1555122544 FGUJYPSXBGAFLI-JKSUJKDBSA-N 498.631 0.398 0 10 JCAE COC[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@](O)(c2ccc(F)cc2)C1)OC 1555247882 BHHFDXMLKZKCMK-CFLQYTFWSA-N 471.555 0.787 0 10 JCAE CO[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCS(=O)(=O)c2ccccc2)C1 1555782821 AUHZEFYKPWPSNE-FUHWJXTLSA-N 499.615 0.310 0 10 JCAE COc1cc2ncn(CCCC(=O)N3CCC[C@@H](CS(N)(=O)=O)C3)c(=O)c2cc1OC 1556326823 CPIFMIQRODPNRR-CQSZACIVSA-N 452.533 0.721 0 10 JCAE Cn1cc(N2CC[C@H](NS(=O)(=O)c3ccccc3S(=O)(=O)N3CCCC3)C2=O)cn1 1561278655 DDORFGCTYNUBKJ-HNNXBMFYSA-N 453.546 0.288 0 10 JCAE COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3C[C@H]4C[C@]4(CO)C3)CC2)cc1 1567724676 CXTUBYQXEFLLLA-IIBYNOLFSA-N 451.545 0.149 0 10 JCAE O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)NCCO 1586981089 DOCFJHLATVPIHZ-UHFFFAOYSA-N 454.368 0.232 0 10 JCAE CCOC(=O)[C@H](C)NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccc(Cl)cc1 1597613306 CMGCWMZWMUYCOY-SMDDNHRTSA-N 454.954 0.489 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](C(N)=O)C2)n1Cc1ccc(N2CCCC2)nc1 1611693555 AHVKGOKZAUXXFV-NVXWUHKLSA-N 476.607 0.634 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(F)(F)F)[C@H](C)C2)n1C[C@@H]1CCOC1 1611708744 FJOWMTNVVYMJRW-RDBSUJKOSA-N 454.519 0.998 0 10 JCAE Cc1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC[C@@H](C(=O)NCC3CC3)C2)n(C)n1 1612466831 CKZNGEFOHVZUJL-NVXWUHKLSA-N 478.623 0.721 0 10 JCAE CCN1CCN(C(=O)[C@@H]2CC(=O)N[C@H](C)C(=O)N3CCC[C@@H]3COc3ccccc3C(=O)N2)CC1 1615077105 FFRGGOVADXAEKH-GGPKGHCWSA-N 485.585 0.227 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(Cc3ccncc3)n2CC(=O)NCC(F)(F)F)CC1 1615942403 FDQSWZDSEFMYEA-UHFFFAOYSA-N 468.484 0.201 0 10 JCAE CN(c1nnc(Cc2ccccn2)n1CCNC(=O)C1CC1)C1CCN(S(C)(=O)=O)CC1 1617766535 AGMKRIXEPFMYRF-UHFFFAOYSA-N 461.592 0.650 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC2([S@@](C)=O)CCC2)CCO1 1618683536 FEYGNVCZXINGHX-UJQZNKFNSA-N 495.627 0.601 0 10 JCAE COc1ccccc1Cc1nnc(N2CCS(=O)CC2)n1CCS(=O)(=O)NC(C)C 1619423192 APZMDFRTPPKKAB-UHFFFAOYSA-N 455.606 0.774 0 10 JCAE COCCn1cc(Cn2c(CN3CCCC3=O)nnc2N2CCC[C@H](CNC(C)=O)C2)cn1 1619925532 FQLPNRSEHBYXHX-GOSISDBHSA-N 458.567 0.644 0 10 JCAE O=C(Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@H](C(=O)NCC(F)(F)F)C1)NCC(F)F 1620374466 HXHDVJHCLCTIKP-NSHDSACASA-N 481.426 0.400 0 10 JCAE CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)C2 1625261164 FPMXSLVEKKJUBP-GOSISDBHSA-N 458.519 0.741 0 10 JCAE Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCC[C@@H]3CS(C)(=O)=O)CC2)cc1 1628005358 BCDQCOCAEREMPU-GOSISDBHSA-N 457.618 0.727 0 10 JCAE NC(=O)CC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccccc1F 1628588643 BEPMEWNSDJLGTC-INIZCTEOSA-N 451.476 0.826 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N(C)C[C@@H](C)c3nn[nH]n3)ccc2F)CC1 1632364064 IDXJIEGUHLGUDD-GFCCVEGCSA-N 453.500 0.067 0 10 JCAE COc1ccc(S(=O)(=O)NCC(=O)N[C@@H]2C[C@H](C)N(c3cnn(C)c3)C2=O)cc1OC 1634749736 IEJDSGFJVXKHHO-SWLSCSKDSA-N 451.505 0.026 0 10 JCAE CC(C)[C@H](NC(=O)[C@H](NS(=O)(=O)C1CC1)C(C)C)C(=O)N(C)Cc1nnc2n1CCC2 1635679547 FJOOJGXGSCEUPW-MSOLQXFVSA-N 454.597 0.430 0 10 JCAE COC(=O)[C@H](CNC(=O)c1cn(CC(=O)N(C)C)nn1)Oc1ccc(Br)cc1 1640427960 GPDDSTALNJPMQK-AWEZNQCLSA-N 454.281 0.479 0 10 JCAE Cc1ccc(N(C(=O)CN(C)[C@@H]2CCN(S(C)(=O)=O)C2)[C@@H]2C=CS(=O)(=O)C2)cc1C 1654536345 CHIQPSHPQXPDPI-RTBURBONSA-N 455.602 0.913 0 10 JCAE CN(C)S(=O)(=O)c1ccccc1S(=O)(=O)CCN1CCN(Cc2ccncc2)CC1 1658113593 AAOJDTJBPCCYOW-UHFFFAOYSA-N 452.602 0.923 0 10 JCAE CNS(=O)(=O)C[C@@H]1CCCN1S(=O)(=O)c1c(C)cc(C)c(NS(C)(=O)=O)c1C 1660552747 AYGNCQADXAZIHB-AWEZNQCLSA-N 453.608 0.686 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCN([C@H]3CCOC3=O)CC2)cc1 1662865241 BGXBALAZTGFGSE-SFHVURJKSA-N 459.590 0.775 0 10 JCAE CNS(=O)(=O)C1CCN(S(=O)(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2)CC1 1664159373 CWNSSKZYGVCFCD-UHFFFAOYSA-N 454.615 0.576 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C)C(=O)[C@H]2C)n1CCCN1CCC[C@H]1C(=O)N(C)C 1692538712 GDTBETWHPYWPRW-SJORKVTESA-N 462.599 0.026 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(C2CC2)nnc1N1CCN([C@H](C)C(=O)N2CCCC2)CC1 1692571504 DLQHVEHEKPHISW-QGZVFWFLSA-N 467.640 0.616 0 10 JCAE C[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)Cc2cccc(F)c2)C1 1693715169 BICCIIFSPSINHY-LPHOPBHVSA-N 494.593 0.955 0 10 JCAE CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1nccn1C(F)F)[C@H]1CCS(=O)(=O)C1 1695551391 FTLHDLJKASKMCQ-OLZOCXBDSA-N 478.547 0.834 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCc2ccccn2)C1 1695945624 GVBLQVPNENVCCG-HOCLYGCPSA-N 471.609 0.044 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(NC(C)=O)nc2)CC1 1695967294 HQGVGKCFBYAEGS-KRWDZBQOSA-N 491.574 0.860 0 10 JCAE CCOC(=O)N[C@H]1CCCN(c2nnc(-c3cnccn3)n2CCN2CCCS2(=O)=O)C1 1695981724 CFHAQWBQRVKUMR-HNNXBMFYSA-N 464.552 0.486 0 10 JCAE CN(c1nnc(C(=O)NCc2ccc(Cl)cc2)n1Cc1nncn1C)[C@H]1CCS(=O)(=O)C1 1696625415 BZBMFIBYWDYDSO-HNNXBMFYSA-N 478.966 0.662 0 10 JCAE CN(CCOc1ccccc1)c1nnc(CN2CCCC2=O)n1CC1(O)CCS(=O)(=O)CC1 1696834242 HVXLGTYCQTWPPT-UHFFFAOYSA-N 477.587 0.855 0 10 JCAE COCCN1C[C@H](Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@H](C(=O)OC)C2)CC1=O 1698078370 GSIINZDRQAPYQO-IKGGRYGDSA-N 483.591 0.065 0 10 JCAE CS(=O)(=O)CCn1c(Cc2ccccc2F)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1698307407 FSRGMBMKNMNXIC-UHFFFAOYSA-N 487.561 0.873 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN(C)C2CCCCC2)CC1 1705993813 DPTMOXQKFADBQB-FQEVSTJZSA-N 497.666 0.544 0 10 JCAE Cc1ccc(S(=O)(=O)NCCN(C)c2nnc([C@H]3CCC(=O)N3)n2CC(=O)NC(C)C)cc1 1707559752 HKNATKJVNOGZOI-QGZVFWFLSA-N 477.591 0.477 0 10 JCAE Cc1nccnc1N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNC(=O)C(C)(C)C)CC1 1707795450 HEWVZTMFVRFINZ-INIZCTEOSA-N 493.638 0.476 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc(-c3cnn(C)c3)n2CC2([S@@](C)=O)CC2)CC1 1709885116 BDDPLOVOHYJJJC-SSEXGKCCSA-N 469.637 0.888 0 10 JCAE CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cc(C)nn2C)C[C@H]1C 1710281640 BGOFEGGCXRNJFG-SJLPKXTDSA-N 466.612 0.232 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(Cn3nc(C)cc3C)n2CC2CCS(=O)(=O)CC2)C1 1710349541 AFOQBDHLQLVUJU-SFHVURJKSA-N 499.663 0.483 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(C(=O)N2CCCC2)nnc1N1CCC[C@@H](CC(N)=O)C1 1710883411 DHIUTLQNZPQRSG-INIZCTEOSA-N 469.612 0.278 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCCN(C(C)=O)CC2)c1 1711415867 BHOXDCABJUZYJS-SFHVURJKSA-N 475.575 0.244 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(-c3ccc(C)o3)nnc2N2CCN(S(C)(=O)=O)CC2)c1 1711416048 HWWZMBDVTSGDGU-UHFFFAOYSA-N 494.599 0.885 0 10 JCAE CS(=O)(=O)CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCC(=O)N1CCCCC1)C1CC1 1712698897 CGZUWQWLFWYEHE-INIZCTEOSA-N 487.648 0.596 0 10 JCAE C[C@H]1CN(c2nnc(C(=O)NCc3ccc(Cl)cc3)n2CC(=O)N(C)C)CCN1S(C)(=O)=O 1712844523 CPVPEDUYICVQPS-AWEZNQCLSA-N 498.009 0.420 0 10 JCAE CC(C)CO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCSC2)C1 1723491586 BNDHKESBIROGFR-HLIPFELVSA-N 489.664 0.730 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc(C(=O)Nc2ccccn2)n1C[C@@H]1CCCS(=O)(=O)C1 1726443475 BDQAWERJQQJSQS-GJZGRUSLSA-N 461.548 0.417 0 10 JCAE CCN(C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@]2(N(C)C)CCSC2)CC1)S(C)(=O)=O 1728332122 BHKFAJWMDLBKBQ-DYESRHJHSA-N 499.707 0.917 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3cnccn3)n2C[C@H](C)CN2CCN(CC)CC2)C1 1728683106 BXPWZDCWDFYCBS-MOPGFXCFSA-N 491.666 0.527 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2ccc3c(c2)OCO3)nnc1N1CC(=O)N(C)C[C@@H]1C 1729220843 FVCKNWVDABNSLM-ZDUSSCGKSA-N 450.521 0.280 0 10 JCAE CCS(=O)(=O)NCCn1c(COc2ccc(F)cc2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1729227030 FNSLVEABQQCRCT-PBHICJAKSA-N 482.538 0.870 0 10 JCAE 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486.639 0.732 0 10 JCAE CO[C@@]1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)CCN2C[C@H](C)O[C@H](C)C2)CCOC1 1697233147 DNGXNAHFLCGVRY-BMQTXXJKSA-N 471.624 0.531 0 10 JCAE O=C(NCC1CCN(c2nnc([C@@H]3CCOC3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1)C(F)(F)F 1698519794 DVLNCYZBAWINAV-KDOFPFPSSA-N 495.524 0.227 0 10 JCAE CC(=O)N1CCC(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)[C@H](C)CS(C)(=O)=O)CC1 1705967329 DICHTPVJALUVRS-KGLIPLIRSA-N 478.641 0.016 0 10 JCAE CC(=O)NC1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(CS(C)(=O)=O)cc2)CC1 1706030512 BMHLVVJQIRSIQJ-IBGZPJMESA-N 474.587 0.927 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(Cc3cccnc3)n2C[C@@H]2CN(CC(C)C)CCO2)CCO1 1706052399 FPOGRSBVGBNKSU-YADHBBJMSA-N 471.606 0.962 0 10 JCAE CC[C@H](C)[C@](C)(O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1708337071 GRKBZAMHAVVPIJ-ZOMKSWQUSA-N 451.615 0.309 0 10 JCAE CCOCc1nnc(N(C)[C@@H]2CCS(=O)(=O)C2)n1CCNC(=O)c1cccc(OC)c1 1710642530 AGBYLLOXDFUQJO-MRXNPFEDSA-N 451.549 0.877 0 10 JCAE CCS(=O)(=O)NCCn1c([C@@H]2COc3ccccc3O2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1710900864 BBOPHGXLMJXINQ-PBHICJAKSA-N 485.588 0.353 0 10 JCAE CN(C1CCN(c2nnc(CN3CCCC3=O)n2CC[S@@](=O)C(C)(C)C)CC1)S(C)(=O)=O 1711047588 BKPHBHIRAHDVOV-WJOKGBTCSA-N 488.680 0.808 0 10 JCAE O=C(Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)Cc2ccccc2)CC1)NCC(F)(F)F 1712905622 AWRUTRSVUYOIFP-MRXNPFEDSA-N 493.490 0.799 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)n1CC(C)(C)O 1723952177 IDYQDCSRKDWWHP-IAGOWNOFSA-N 485.655 0.182 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2ccc(O)cc2)CC1 1728671531 FEVKTAKCRDJXQH-OAHLLOKOSA-N 465.580 0.688 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3cccc(OC)c3)n2CCS(=O)(=O)N(C)C)C1 1728681985 GHXGRDJLOGVTGO-KRWDZBQOSA-N 486.620 0.363 0 10 JCAE CN(CCn1cccn1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCCCS1(=O)=O 1729538768 BUTAGOYDTUSCEX-CVEARBPZSA-N 456.594 0.480 0 10 JCAE COCCN1C[C@@H](Cn2c(Cc3cccnc3)nnc2N2CCC(S(C)(=O)=O)CC2)CC1=O 1730777033 APDLXZGLXSVMHX-SFHVURJKSA-N 476.603 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CC(C)NC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1Cc2ccccc2O[C@@H](C)C1 1288241184 FMBNIJNVJRCWOF-QFBILLFUSA-N 492.602 0.923 0 10 JCAE Cc1nc2n(n1)CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCCN1CCCCCC1=O)C2 1290670868 ACCHOFZHMFQEBP-HNNXBMFYSA-N 479.611 0.601 0 10 JCAE CN(C(=O)CCc1nc2c(O)nc(=O)n(C)c2[nH]1)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21 1295410117 DEWDAXFQUYNOEA-LLVKDONJSA-N 451.892 0.935 0 10 JCAE CCO[C@]1(c2nnc(N3C[C@@H](C)O[C@@H](COC)C3)n2CCN2CCN(C(C)=O)CC2)CCOC1 1296576211 FRQXJZUXJCYKEV-KKLQWCBXSA-N 480.610 0.334 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(CC(F)(F)F)CC3)n2CC2(C(N)=O)CCOCC2)CCOC1 1296656793 GEHMSDMZMOKURL-HXUWFJFHSA-N 490.527 0.897 0 10 JCAE CCn1cc([C@@H]2C[S@@](=O)CCN2C(=O)c2ccc(S(=O)(=O)N(C)CCO)cc2)cn1 1297282375 GPAAPKKAEXMCEY-YRVHBCJASA-N 454.574 0.462 0 10 JCAE CN(C)C(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCCN(C(=O)CC2CCCC2)CC1 1298004873 DEHMJJMFHZKLLK-GOSISDBHSA-N 480.635 0.887 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2cccnc2)nnc1N1CC[C@H](NC(=O)OC(C)(C)C)C1 1299313416 FKYZLMVEQAMJGV-INIZCTEOSA-N 465.580 0.917 0 10 JCAE CO[C@]1(Cn2c(C(=O)Nc3ccccn3)nnc2N(C)[C@H](C)[C@H](C)S(C)(=O)=O)CCOC1 1299794285 CJIOKFLEEFMCPV-SIFCLUCFSA-N 466.564 0.989 0 10 JCAE CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(c2nc[nH]n2)CC1 1300056843 HTCWXVAURBTCCN-OAHLLOKOSA-N 454.940 0.340 0 10 JCAE COCC(=O)NC1CCN(c2nnc(C(=O)NC(C)C)n2CCC(=O)NC(C)(C)C)CC1 1300902539 CXRAKLWYALHVME-UHFFFAOYSA-N 451.572 0.453 0 10 JCAE COCC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@H](C(=O)OC)C2)CCC1 1301142310 BMQNKBSXMRXWEH-CVEARBPZSA-N 471.580 0.427 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)SC)CC1=O 1301908624 GIYYPYDIRMWUGC-OAHLLOKOSA-N 490.652 0.048 0 10 JCAE Cc1cccc(CCCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCc3nn(C)c(=O)cc3C2)n1 1304481700 HLVUXIYEKDXVCW-INIZCTEOSA-N 486.602 0.881 0 10 JCAE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)CC1 1309504776 CEFLYWLSZKGTLA-ZIAGYGMSSA-N 450.558 0.354 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2ccc3c(c2)OCCO3)nnc1N(C)CC(=O)NC(C)C 1314557357 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CS(=O)(=O)C1(Cn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C(F)(F)F)C2)CC1 1316335070 ACYUUXVCQDHREQ-GFCCVEGCSA-N 451.471 0.745 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCS(=O)(=O)CC3)n2CCc2cccc(F)c2)C1 1316354734 HHDPDROMQPAFKT-QGZVFWFLSA-N 487.579 0.228 0 10 JCAE NC(=O)COC1CCN(c2nnc([C@H]3CCCCO3)n2CCC(=O)N2CCOCC2)CC1 1316551704 DOBAZNHZZDVFOI-QGZVFWFLSA-N 450.540 0.239 0 10 JCAE CC(=O)N1CCN(CCn2c(N3CC[C@@](C)(C(N)=O)C3)nnc2[C@@]2(OC(C)C)CCOC2)CC1 1359402421 AICBHSRXAMEYKL-DHIUTWEWSA-N 477.610 0.185 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCc2sc(C)nc2C)CCO1 1359449132 CVAHVIUITKJLFG-SJORKVTESA-N 482.632 0.838 0 10 JCAE CC(C)Cc1nnc(N2CCN(CC(=O)N(C)C)CC2)n1C[C@@]1(N2CCOCC2)CCSC1 1359855864 DXIBBKLGVOWXTN-QHCPKHFHSA-N 479.695 0.895 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCNC(=O)CC2)n1C[C@H](c1ccccc1)N1CCOCC1 1360247669 DVCDPJDLISWTAP-LJQANCHMSA-N 455.563 0.816 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(S(C)(=O)=O)CC2)n1C[C@@H]1CSCCS1 1360684600 CUECPDHYNJBRIN-CHWSQXEVSA-N 483.707 0.750 0 10 JCAE CNS(=O)(=O)[C@H]1CCCN(CC(=O)N(c2ccc(C)c(C)c2)[C@H]2C=CS(=O)(=O)C2)C1 1459734505 DMINDXAAAMARSC-OALUTQOASA-N 455.602 0.961 0 10 JCAE NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](S(=O)(=O)N3CCc4ccccc43)C2)cn1 1466756013 DZHQPRXDSIKPFK-MRXNPFEDSA-N 450.542 0.726 0 10 JCAE COC(=O)C[C@@H](O)CNC(=O)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C 1470894294 AWNONFRSXMBZCN-DOMZBBRYSA-N 451.339 0.792 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCS(=O)CC2)n1CCCN1CCC[C@H]1C(=O)N(C)C 1497111808 BBCWZTZNMHJSQI-SFHVURJKSA-N 481.667 0.708 0 10 JCAE CCN(C)C(=O)Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCN2C(=O)CC[C@H]2C1 1501397197 DGABVYOQGSGGSX-KRWDZBQOSA-N 489.602 0.485 0 10 JCAE CCn1cc(CN(C)c2nnc(C(=O)N3CCCC3)n2CCS(=O)(=O)NC(C)C)cn1 1502218997 IAWRIYCZUNTOJB-UHFFFAOYSA-N 452.585 0.695 0 10 JCAE Cn1nnc(Cn2c(CC(C)(C)C)nnc2N2CCN([C@H](C(N)=O)c3ccccc3)CC2)n1 1503687151 CRVMLHJYEZORII-IBGZPJMESA-N 452.567 0.787 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCO[C@@H](C)C2)C[C@H]1C 1504908223 BQMYMBDDHUHTFU-VSZNYVQBSA-N 458.629 0.860 0 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451.527 0.858 0 10 JCAE COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)c1 504316743 FQRFUUHJHIJYFP-GKIGCEAWSA-N 464.478 0.894 0 10 JCAE biogenic Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CC(N)=O)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 504677710 RFEYWZJTNQNLBB-FRHHFWFFSA-N 476.489 0.828 0 10 JCAE biogenic O=C(NC[C@@]1(N2CCOCC2)CCSC1)C(=O)Nc1ccc(S(=O)(=O)C[C@H]2CCCO2)cc1 557729062 MKFGUHYHSYKTBX-GCJKJVERSA-N 497.639 0.902 0 10 JCAE Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)n1 585478101 GBEOZBDCGQMTIC-UHFFFAOYSA-N 458.588 0.983 0 10 JCAE C[C@H](C(=O)N[C@H]1CCCN(C(=O)N2CCC(C(N)=O)CC2)C1)N1C(=O)c2ccccc2C1=O 585940773 WFMPHXPUKLKASS-ZBFHGGJFSA-N 455.515 0.569 0 10 JCAE C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]5O)c(O)c4CC[C@@H]3[C@H]1CC[C@@H]2O 616588438 HGCOILRQOIIUJW-AVNNCJMESA-N 464.511 0.880 0 10 JCAE CN(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)NCC(=O)O 757425212 CWRGOTVIEVJTRW-FQEVSTJZSA-N 468.510 0.772 0 10 JCAE COc1ccccc1[C@H](C)NC(=O)[C@H](C)OC(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 914650896 CMWBXANLUZGUGW-YHUYYLMFSA-N 452.529 0.840 0 10 JCAE COC(=O)c1c(CCC(C)(C)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O 1083814940 FREIIVNWXUSIHZ-PTSOYHJLSA-N 466.483 0.214 0 10 JCAE CC(=O)N1CCN(c2cccc(NC(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)c2C)C1=O 1128945770 ACKQUQPHRDHLDL-UHFFFAOYSA-N 450.455 0.981 0 10 JCAE CS(=O)(=O)Nc1ccc(C(=O)N2CCC(NS(=O)(=O)NCC(F)(F)F)CC2)cn1 1138394763 FJLZXRYQVJSUGP-UHFFFAOYSA-N 459.472 0.044 0 10 JCAE NS(=O)(=O)c1ccc(C(=O)NC2CCN(C(=O)c3cn[nH]c3)CC2)cc1Br 1141653469 CAGIETLYYNIFKS-UHFFFAOYSA-N 456.322 0.854 0 10 JCAE O=C(CN1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1)Nc1cc(Cl)ccc1F 1168042659 FNUWVAJRHCHKDP-ZDUSSCGKSA-N 453.945 0.552 0 10 JCAE Cn1ccnc1[C@H](O)C1CCN(C(=O)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)CC1 1222701789 BVPNNKABKZZKLE-HXUWFJFHSA-N 454.531 0.647 0 10 JCAE CC(=O)NC1CCN(c2nnc(CNC(=O)c3cccs3)n2CC(=O)NCC2CC2)CC1 1286919283 FMMZZTMSPROAQR-UHFFFAOYSA-N 459.576 0.901 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN3C(=O)CC[C@@H]3C2)n1CC1(S(C)(=O)=O)CCCC1 1288167090 AYWBXUVOBZBAAU-OAHLLOKOSA-N 452.581 0.585 0 10 JCAE Cc1cccc(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@](C)(C(N)=O)C2)n1 1290021284 FQVZHBZYARTIQA-UWJYYQICSA-N 477.591 0.259 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc(-c2csc(N3CCOCC3)n2)n1CC(=O)N(C)CC 1293228103 DWJRXWQEZIJLQN-OAHLLOKOSA-N 462.580 0.431 0 10 JCAE CCCOc1ccc(-c2nnc(N3CCNC(=O)CC3)n2C[C@@]2(O)CCS(=O)(=O)C2)cc1OC 1294939831 DSPZEWMUBAKRFB-QFIPXVFZSA-N 493.586 0.618 0 10 JCAE CN(c1nnc([C@H]2CCC(=O)N2)n1CCNS(C)(=O)=O)[C@H]1CCCN(c2ccccc2)C1 1298146817 CHCHVHYNOXUKBN-ZWKOTPCHSA-N 461.592 0.884 0 10 JCAE CNS(=O)(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CCO[C@H]([C@@H]2CCCO2)C1 1299316726 FBJYTJSTNYCNQZ-IRXDYDNUSA-N 453.569 0.073 0 10 JCAE CO[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H]([C@H]2CCCO2)C1 1299560095 AZYGASZPZCOBIQ-NCOADZHNSA-N 459.569 0.030 0 10 JCAE CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(c2nc[nH]n2)CC1 1300056842 HTCWXVAURBTCCN-HNNXBMFYSA-N 454.940 0.340 0 10 JCAE COCCn1cc(Cn2c(C(=O)Nc3ccccn3)nnc2N2CC(=O)N(C)C[C@H]2C)cn1 1301847506 HZQAXWGXCWDUKR-OAHLLOKOSA-N 453.507 0.484 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2occc2C)C[C@H]1C 1301908599 FXFQURYPSFYNGV-MJGOQNOKSA-N 482.607 0.718 0 10 JCAE CC(C)CN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(C)CCCO2)CC1=O 1303195399 AXLPQGMBCBRCDU-UTKZUKDTSA-N 484.623 0.485 0 10 JCAE CC(C)N1CCC(O)(Cn2c(-c3ccccn3)nnc2N(C)CCNS(C)(=O)=O)CC1 1303301362 HJCZTYCCXXMBJE-UHFFFAOYSA-N 451.597 0.561 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1CCn1cncn1 1303409006 DENKMTCEPCMFLF-UHFFFAOYSA-N 491.553 0.358 0 10 JCAE Cc1nc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(CO)CC2)sc1C 1304051227 DQSQGHIJCGFBIH-INIZCTEOSA-N 470.621 0.941 0 10 JCAE C[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)CN(C)C)CCCO1 1305187828 FOZISQTUAOJNOE-IRXDYDNUSA-N 458.629 0.814 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCOc2ncccc2F)CC1 1313702188 AWWWOLHVHFXKDI-SFHVURJKSA-N 488.568 0.833 0 10 JCAE CCOCc1nnc(N2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)n1CCNC(=O)C1CC1 1314393696 FZCXZWDKPSSIDH-KDURUIRLSA-N 475.638 0.967 0 10 JCAE CCS(=O)(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CC2CCS(=O)(=O)CC2)CC1 1314506214 APDHMDAEJUPKNS-UHFFFAOYSA-N 487.648 0.742 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1CCN(c2ccncc2)CC1 1314887943 DPZBUTUYILEBRE-GOSISDBHSA-N 496.659 0.973 0 10 JCAE COc1ccccc1OCc1nnc(N(C)CC(=O)NC(C)C)n1C[C@]1(O)CCS(=O)(=O)C1 1315645525 CAYZGKYGVDTATD-OAQYLSRUSA-N 481.575 0.376 0 10 JCAE COc1ccccc1OCc1nnc(N2CCN(CC(=O)NC(C)C)CC2)n1C[C@H]1COCCO1 1315654966 FYTQGSWPOALPJB-IBGZPJMESA-N 488.589 0.928 0 10 JCAE COC[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](NC(=O)OC(C)(C)C)C1)OC 1315802871 HRGIVKVUGIKHHB-PMPSAXMXSA-N 473.596 0.945 0 10 JCAE COCCN(C)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(C)(C)C)CC1 1316065332 HOUCNPJQRQASAD-GOSISDBHSA-N 484.667 0.843 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc3c(c2)OCCO3)C[C@@H]1C 1316117124 COLYIMDGVSFVLI-IRXDYDNUSA-N 494.618 0.865 0 10 JCAE CS(=O)(=O)NC1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCN(CC(F)(F)F)C2)CC1 1316354422 GRRMJEBUFMRBSF-UKRRQHHQSA-N 493.556 0.631 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)NCC2CC2)C1 1359435787 DEOACCRGZPLWQZ-SJORKVTESA-N 452.581 0.059 0 10 JCAE CC(C)CO[C@H]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCCN2S(C)(=O)=O)C1 1360056896 GSSDVZXZNRBHKF-ZACQAIPSSA-N 492.668 0.564 0 10 JCAE COc1ccc(C(=O)Nc2ccn(CC(=O)N3CCOCC3)n2)cc1S(=O)(=O)N(C)C 1360266542 CMMXKVSUBPCERW-UHFFFAOYSA-N 451.505 0.253 0 10 JCAE C[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCC1CCOCC1)N(C)C 1360568036 BIGKEWLJOQSSES-SJLPKXTDSA-N 458.629 0.814 0 10 JCAE Cc1ncc(S(N)(=O)=O)cc1C(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1 1442831626 GRMRFKMEWJEJAV-UHFFFAOYSA-N 451.936 0.769 0 10 JCAE O=C(NC[C@@H](O)CN1CCCC1=O)c1sccc1S(=O)(=O)N1CCCC[C@H]1CCO 1445922209 GUXGHQWFKVRCKF-LSDHHAIUSA-N 459.590 0.387 0 10 JCAE O=C(NC[C@@H](O)c1cc(Cl)c2c(c1)OCCO2)[C@@H]1CC(=O)N(CCN2CCOCC2)C1 1465861317 CMFXOAANFJGGIG-NVXWUHKLSA-N 453.923 0.442 0 10 JCAE C[C@H]1COCCN1CCn1c(-c2cnccn2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1494601720 ADHGFZNGLCAFKC-INIZCTEOSA-N 464.596 0.316 0 10 JCAE CCCn1nc(-c2nnc(N3CCS(=O)CC3)n2CCS(C)(=O)=O)c2ccccc2c1=O 1501078398 BHKJAJDIBFTCGN-UHFFFAOYSA-N 478.600 0.678 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](C)CN2CCCC2)CC1 1502440895 FUFDXDAGOOXQKU-IRXDYDNUSA-N 470.644 0.472 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2cccc(F)c2)C(=O)C1 1503280669 ASAHPZQNMDRPBO-MRXNPFEDSA-N 479.538 0.161 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(NC(=O)OC(C)(C)C)CC1 1503407158 GALIZUFYTXMPTP-HNNXBMFYSA-N 485.611 0.614 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(-c3ccc(Cl)cc3OC)n2CCS(C)(=O)=O)CCO1 1503770201 CZPMQVAEWGFGJA-OAHLLOKOSA-N 457.940 0.603 0 10 JCAE COCCN1C[C@@H](Cn2c(C)nnc2N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)CC1=O 1504902042 HPGUYEKGHXPIBP-PKOBYXMFSA-N 468.624 0.912 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC(F)(F)C3)n2C[C@H]2CCCS(=O)(=O)C2)C1 1505138224 AOTBWAGNDMGMAS-ZIAGYGMSSA-N 483.563 0.281 0 10 JCAE CC(=O)N1CCC(Cn2c(C(=O)Nc3ccccn3)nnc2N2CC(=O)N(C)C[C@H]2C)CC1 1508199233 CTERWPBRPUOSFN-OAHLLOKOSA-N 454.535 0.851 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCCN(C(C)C)C2)CC1 1508233301 CECNPRJJIJHORN-AEFFLSMTSA-N 455.629 0.677 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@@H]2CC[C@H](CO)O2)CC1 1508253691 OINQIVNBJZANSS-IPMKNSEASA-N 494.593 0.795 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc(-c2cnn(C)c2)n1C[C@@H]1C[C@H](F)CN1Cc1nccn1C 1509735490 ARIVNHWSWDOMBR-ROUUACIJSA-N 472.573 0.986 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cnn(C)c3)CC2)n1C[C@]1(O)CCC[C@H]1C 1510216095 APFJXBXDSFPPNZ-GQIGUUNPSA-N 466.612 0.500 0 10 JCAE Cc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(C[C@H]3CCOC3)CC2)c(=O)n1C 1510869765 BCNWUYUCWRTKIU-ZWKOTPCHSA-N 493.634 0.102 0 10 JCAE Cc1cc(C)n(CCCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCS(=O)(=O)CC2)n1 1511722572 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CCn1c(=O)c(-c2noc(C(=O)NCCN3CCC(C)CC3)n2)nn(-c2ccccc2)c1=O 45945703 LWOFKOZZIBNLLW-UHFFFAOYSA-N 453.503 0.926 0 10 JCAE CN1CCN(S(=O)(=O)c2ccc(CNC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)CC1 170523762 JZVWKJSUMRSCHE-UHFFFAOYSA-N 470.551 0.925 0 10 JCAE CN1CCN(c2cc(OCCNC(=O)Cn3nc(-c4ccc(F)cc4)ccc3=O)ncn2)CC1 585173298 ILGRDVYQFLSFJP-UHFFFAOYSA-N 467.505 0.786 0 10 JCAE CS(=O)(=O)Cc1ccc(C(=O)N[C@@H]2CCCN(C(=O)N3CCC(C(N)=O)CC3)C2)cc1 585937473 JNPTYFWJKWHTFC-GOSISDBHSA-N 450.561 0.743 0 10 JCAE C[C@@H](C(=O)c1ccc2c(c1)NC(=O)CO2)[S@](=O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 586306438 GHPQDAJWUUITIL-WIPGAUKJSA-N 465.509 0.624 0 10 JCAE Cc1ccc(CN2C[C@H](C(=O)N3CCN(S(=O)(=O)c4cn(C)c(C)n4)CC3)CC2=O)cc1 1127027478 CQWBCXGIOOOVFB-LJQANCHMSA-N 459.572 0.919 0 10 JCAE COCCN(C[C@H](O)C(F)(F)F)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 1144154652 FVFHIIUTMSIAEF-HNNXBMFYSA-N 458.430 0.858 0 10 JCAE CN1CCC[C@@H]1C(=O)N1CCN(C(=O)c2nccnc2C(=O)NCc2ccc(F)cc2)CC1 1151860606 GNELVZYNGQKFGF-GOSISDBHSA-N 454.506 0.924 0 10 JCAE CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C2 1154338560 ABBPQPVENNZSSD-QGZVFWFLSA-N 456.503 0.276 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(CC(=O)NCc2ccc(NC(=O)OC)cc2)C1 1193996630 CMFAVANMUUYRRH-SFHVURJKSA-N 456.565 0.854 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)Cc2ccc([S@](C)=O)cc2)n1CC(=O)N(C)C 1288780322 AOFGYKFAPYCQOB-MUWSIPGASA-N 456.594 0.350 0 10 JCAE CC1(C)CCCN(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS(=O)CC2)C1 1289009634 ACFHDUDIJBGJSE-KRWDZBQOSA-N 488.680 0.302 0 10 JCAE CC1(C)CN(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CCCC[C@@H](S(C)(=O)=O)C2)CCO1 1289042983 HIPVOYSHFRPONX-SJORKVTESA-N 468.624 0.744 0 10 JCAE CC[C@@H](C)NC(=O)[C@@H]1CSCN1C(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 1290399566 DHDSHKBHRVITLT-CJNGLKHVSA-N 456.590 0.483 0 10 JCAE CCN(CCc1ccccc1)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(=O)N1CCOCC1 1295772948 BGVXUAHQFYOJON-QGZVFWFLSA-N 464.592 0.816 0 10 JCAE CCn1nc(-c2nnc(N(C)C[C@@H](C)C(=O)NC)n2CC(=O)N(C)C)c2ccccc2c1=O 1296213512 FQNFNTNIDCQTSW-CQSZACIVSA-N 454.535 0.581 0 10 JCAE CCO[C@@]1(c2nnc(N3CCNC(=O)CC3)n2CCOc2ccc(S(C)(=O)=O)cc2)CCOC1 1296661975 AIZIOZWLAOYMGC-QFIPXVFZSA-N 493.586 0.739 0 10 JCAE CC(=O)N1CCC(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)CCN2CCOCC2)CC1 1301673167 BEMWMWDPABFXOM-LJQANCHMSA-N 468.624 0.207 0 10 JCAE COCCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCS(C)(=O)=O)C[C@@H]1C 1301873896 BWHJTMIKULZCOA-HNNXBMFYSA-N 451.553 0.127 0 10 JCAE CC(C)N1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCOC[C@H]2C)CC1 1303309849 IDKIGBBDSPNOKR-MOPGFXCFSA-N 454.641 0.821 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H]2CCS(=O)(=O)C2)n1CCN1CCCC(C)(C)C1 1303806508 DRRZQQXQUDXPJU-HOTGVXAUSA-N 476.669 0.634 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCNC(=O)C2)n1C[C@@H](C)N1CCN(c2ccccc2)CC1 1303866310 HMRWMVAUPWIDKR-MSOLQXFVSA-N 490.634 0.035 0 10 JCAE Cc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCN(C)C(=O)[C@@H]2C)cc1 1304355622 FEBCGHAOEHMXMB-WMZOPIPTSA-N 462.576 0.635 0 10 JCAE CN(C)CCNC(=O)C1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)sc2Cl)CC1 1309277923 ABVYCSCCPMVDHE-UHFFFAOYSA-N 458.027 0.884 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCn2ccnc2C)CC1 1313650015 GAPGBZVTNZEOCI-SFHVURJKSA-N 478.623 0.969 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc(-c2ccccc2OC)n1CCN1CCCS1(=O)=O 1313824377 CFUCIXVMLPNSOC-UHFFFAOYSA-N 471.605 0.860 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(=O)OC)CC3)n2CC2(S(C)(=O)=O)CC2)CCOC1 1314133444 DOCDRIUCRXIWPP-IBGZPJMESA-N 457.553 0.396 0 10 JCAE CN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CCC1)[C@H]1CCSC1 1314689540 CWUSXPOXQDEMJY-GJZGRUSLSA-N 493.677 0.520 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CCc2n[nH]c(C)n2)C1 1314986723 CDMXTAKLRKLHKX-INIZCTEOSA-N 472.575 0.980 0 10 JCAE COCC(=O)NC1CCN(c2nnc(Cc3ccccn3)n2CC2CCS(=O)(=O)CC2)CC1 1315755121 HQANBHBOTCYFIK-UHFFFAOYSA-N 476.603 0.820 0 10 JCAE O=C(Cn1c(-c2cnccn2)nnc1N1CCO[C@H](Cn2cccn2)C1)NCC(F)(F)F 1316557305 DJAQQBSTJFGRJF-ZDUSSCGKSA-N 451.413 0.516 0 10 JCAE Cn1nc(Br)c2c(=O)n(CC(=O)N[C@H]3CS(=O)(=O)c4ccccc43)cnc21 1357236717 BAQVKNHUGPFGJA-JTQLQIEISA-N 452.290 0.537 0 10 JCAE CC(C)[C@](C)(O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cnccn2)CC1 1360704524 HWDCUAPWBXUJMW-HNAYVOBHSA-N 452.585 0.412 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NC[C@H](N2CCOCC2)C(F)(F)F)c1 1449102052 IFFSZKBCVZAEKN-INIZCTEOSA-N 451.467 0.937 0 10 JCAE C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)C(=O)c1ccc(S(=O)(=O)N(C)CCO)cc1 1464814293 HCTLHGTYDPINHR-AWEZNQCLSA-N 455.558 0.780 0 10 JCAE CC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NC2CCN(CCC(=O)N(C)C)CC2)c1 1464835925 FSGXEBOZEFXRDS-UHFFFAOYSA-N 453.565 0.689 0 10 JCAE CC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1)[C@H](O)C(F)(F)F 1466535709 HIQCNUJWIHBVDT-HOTGVXAUSA-N 451.467 0.971 0 10 JCAE C[C@H](C(=O)N(C)Cc1nc2ccccc2s1)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1 1473296998 FDRHVIAQYHWRHX-HYVNUMGLSA-N 452.602 0.419 0 10 JCAE CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)NCCS(=O)(=O)N1CCCC1 1475727871 BYFJWZCYINVGMY-UHFFFAOYSA-N 455.580 0.161 0 10 JCAE Cc1nccn1-c1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCNC(=O)CC2)cc1F 1492703788 GGUDNYMWXPBIJC-AWEZNQCLSA-N 490.565 0.896 0 10 JCAE Cc1cc(C)n(C[C@H]2CN(c3nnc(Cc4ccccn4)n3CCNS(C)(=O)=O)CCO2)n1 1492759443 FDHUOTMYHGVUMW-LJQANCHMSA-N 474.591 0.532 0 10 JCAE CC1CCN(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@H](CN3CCOCC3)C2)CC1 1494072648 DTEDLBYGTSZMOV-WOJBJXKFSA-N 483.683 0.779 0 10 JCAE CCCN1CC[C@H](Cn2c(C(=O)NC(C)C)nnc2N2CCN(C(=O)[C@@H]3CCCN3C)CC2)C1 1500917424 HTRLTGXGSIIRTN-PMACEKPBSA-N 474.654 0.891 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CC(=O)N4CCCC4)CC3)n2CCCS(C)(=O)=O)CCOC1 1502721032 CTYNZJGNOFADRI-QFIPXVFZSA-N 498.650 0.109 0 10 JCAE CCS(=O)(=O)NCCn1c(CN2CCCC2=O)nnc1N1CCC(NC(=O)OC(C)(C)C)CC1 1503285970 BJBUFWGPBNPNHN-UHFFFAOYSA-N 499.638 0.833 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(-c3ccc(OC)c(OC)c3)n2CC2(CS(C)(=O)=O)CC2)CCO1 1503770715 FRASZSIVXCIZHA-GOSISDBHSA-N 493.586 0.738 0 10 JCAE CNS(=O)(=O)CCn1c(CNC(=O)c2cccs2)nnc1N1CCC[C@@H](CNC(C)=O)C1 1503837764 AWAVEGBZJIIGKC-HNNXBMFYSA-N 483.620 0.171 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC(=O)N2CCCCC2)C[C@H]1C 1504918476 DYABREHUOSKUJP-MOPGFXCFSA-N 482.651 0.740 0 10 JCAE CC(=O)NC1CCN(c2nnc(-c3cc(Br)c[nH]3)n2CC(=O)N2CCOCC2)CC1 1508331825 DFRMMPJMCIEBMX-UHFFFAOYSA-N 480.367 0.999 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)n1CCNC(=O)C(C)C 1509686731 CVGNRULJTBLCBL-FQEVSTJZSA-N 492.669 0.420 0 10 JCAE CC(C)OC[C@@H]1CN(c2nnc([C@H]3COc4ccccc4O3)n2CCNS(C)(=O)=O)CCO1 1509845565 DBDSWIGWKJJHDA-QFBILLFUSA-N 481.575 0.970 0 10 JCAE Cc1nnc(N2CCO[C@H](CNC(=O)OC(C)(C)C)C2)n1CC1(O)CCS(=O)(=O)CC1 1511907258 HQBKFSLAVLPABT-OAHLLOKOSA-N 459.569 0.256 0 10 JCAE CCN(C1CCN(c2nnc(-c3cccn3C)n2CCCS(C)(=O)=O)CC1)S(C)(=O)=O 1515451347 FVQGSOVDAWTVKF-UHFFFAOYSA-N 472.637 0.969 0 10 JCAE CCOc1cc(C)nc(N2CCN(c3nnc(CC)n3CCNC(=O)c3cc[nH]n3)CC2)n1 1516247010 DWGQRRQCQFUVTI-UHFFFAOYSA-N 454.539 0.817 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccccc2C)CC1 1518657280 CUTALWSLIIINEC-MRXNPFEDSA-N 464.592 0.976 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](CC(N)=O)C2)n1CC(C)(C)N1CCOCC1 1541934773 DOLWUYRBUWHKSO-JKSUJKDBSA-N 471.628 0.091 0 10 JCAE 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487.380 0.480 0 10 JCAE COC(=O)c1ccc(Br)cc1S(=O)(=O)NCC1(O)CCS(=O)(=O)CC1 1561562607 DXDFSADVJZKSCE-UHFFFAOYSA-N 456.336 0.454 0 10 JCAE CCN(C(=O)N[C@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1)[C@@H](C)CS(C)(=O)=O 1563966231 ACGHVSKSBVIMML-IRXDYDNUSA-N 454.597 0.747 0 10 JCAE CC(C)(C)OC(=O)NC[C@H](O)CC(=O)N1CCN(CCNC(=O)c2ccccc2F)CC1 1585734178 AMCONRDQZKUXTD-MRXNPFEDSA-N 452.527 0.975 0 10 JCAE CC(C)C(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1598177850 DGSZBPYOWFPEPS-HOTGVXAUSA-N 477.653 0.917 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCCN(CC(F)(F)F)CC1 1610313011 GECDITHEAVWAIU-UHFFFAOYSA-N 495.572 0.803 0 10 JCAE C[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](N2CCCC2)C1)N(C)C 1611583401 GHQGJEWNYFBHIS-CEXWTWQISA-N 469.656 0.626 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc(-c2c[nH]c3ccccc23)n1C[C@@]1(O)CCS(=O)(=O)C1 1611635086 BSFKPGYQVWPTLO-VLIAUNLRSA-N 481.600 0.845 0 10 JCAE CC1=C(Br)CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)N(C)C)CC1 1611812718 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0 10 JCAE CN(Cc1ncnn1CC(F)F)c1nnc(CN2CCCC2=O)n1C[C@H]1CCCCS1(=O)=O 1696727305 FMFIIHYFELCTGT-CQSZACIVSA-N 486.549 0.861 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCN1CCCO[C@H](C)C1 1696985031 HCCKTTHOYXSJIN-MSOLQXFVSA-N 470.640 0.644 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cc(C)ccc2C)CC1 1697030239 FARKMYBVHDWTKA-SFHVURJKSA-N 496.659 0.673 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CN(CC(C)C)CCO2)CC1 1698091564 DHEPMUNGKOCXFF-UXHICEINSA-N 484.667 0.305 0 10 JCAE CC(C)N1CCC[C@H](Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCN(C)C(=O)[C@H]2C)C1 1706568529 CBSMKZQFDVOLLM-CEXWTWQISA-N 497.666 0.398 0 10 JCAE C[C@@H](Cn1c(Cn2ccc3ccccc32)nnc1N(C)CCNS(C)(=O)=O)N1CCOCC1 1706807049 GPONAQUPVQQHRE-SFHVURJKSA-N 475.619 0.987 0 10 JCAE C[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC[C@H]2CCCCO2)CCN1S(C)(=O)=O 1706888380 CJDYMFDYOWSKTR-GVDBMIGSSA-N 492.668 0.708 0 10 JCAE C[C@H]1COCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(C(=O)N(C)C)c1 1708258822 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DBSAIJIDTFVRPW-MRXNPFEDSA-N 499.663 0.673 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCc2ccccc2F)n1C[C@]1(O)CCN(C)C1 1288789936 HANJLSFPHJLWKK-YWZLYKJASA-N 454.572 0.773 0 10 JCAE CCCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 1294896229 BOEYRAQKYMFJEE-LJQANCHMSA-N 471.610 0.493 0 10 JCAE CCN(C)C(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1295052696 GSDXRSDZKWCOML-MRXNPFEDSA-N 470.534 0.231 0 10 JCAE CN(CC1CCOCC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)(C)C 1298579318 CQFGBMMPWNZHSY-QGZVFWFLSA-N 486.639 0.636 0 10 JCAE CNC(=O)CCN(C)c1nnc(CCN2CCN(c3ccccc3)CC2)n1Cc1cnnn1C 1299223702 DPSZEXVUQSCCAY-UHFFFAOYSA-N 466.594 0.392 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCCCO2)nnc1N1CCC(C(=O)N2CCOCC2)CC1 1299311156 GNKZCLKZDIOBKK-KRWDZBQOSA-N 470.596 0.144 0 10 JCAE CO[C@H](C)c1nc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](CNC(C)=O)C2)cs1 1299522702 HDSCJODCLSBRMG-DAXOMENPSA-N 463.564 0.783 0 10 JCAE CS(=O)(=O)NC[C@H]1CCCN(c2nnc(CCc3ccccc3)n2CC(=O)N2CCOCC2)C1 1302486288 GHHSEQOEEOUWHD-HXUWFJFHSA-N 490.630 0.688 0 10 JCAE CN1CCCC[C@H]1CNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 1313375753 FXWGPDOKWNEDJI-HNNXBMFYSA-N 451.549 0.518 0 10 JCAE CCCNC(=O)Cn1c(C2CCN(c3ncccn3)CC2)nnc1N1CC(=O)N(C)C[C@H]1C 1313492352 BISAYJCZEUFZHA-MRXNPFEDSA-N 455.567 0.645 0 10 JCAE CCCOc1ncccc1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)NC)CC1 1313516399 AMUDTSVSCJNXKD-OAHLLOKOSA-N 480.595 0.582 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(COc3ccc(C)cc3)n2Cc2cnnn2C)CC1 1313988945 FJRMNAIMJIASEP-UHFFFAOYSA-N 453.551 0.600 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN4C(=O)N(C)C[C@H]4C3)n2CCS(=O)(=O)C(C)(C)C)CCOC1 1314137292 GCOJPKGAFQWVGN-KKSFZXQISA-N 484.623 0.700 0 10 JCAE CCS(=O)(=O)NCCn1c(Cn2nc(C)cc2C)nnc1N1CCC[C@H](N2CCCC2=O)C1 1314561990 FLYYODRWKSDLIH-SFHVURJKSA-N 478.623 0.670 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC(=O)NCc2ccccc2)C1 1314968411 CJADOYWXKAWGPI-FDDCHVKYSA-N 488.614 0.849 0 10 JCAE COc1ccc(OC)c2c1CN(c1nnc(C(=O)NC(C)C)n1CCC(=O)N(C)C)C[C@H]2O 1315521809 ALYYNUBHYVITLH-OAHLLOKOSA-N 460.535 0.965 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCC(=O)NCC3CC3)CC2=O)cc1 1357855241 BXWYBSLQRIVXCV-MRXNPFEDSA-N 450.561 0.712 0 10 JCAE C[C@@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCCCC1)N1CCOCC1 1360569338 HGTWZGLUENKIDF-ZWKOTPCHSA-N 456.613 0.712 0 10 JCAE Cc1nc(CN2CCN(c3nnc(CC(C)C)n3C[C@@]3(O)CCS(=O)(=O)C3)CC2)oc1C 1360894006 DKEQUUQTXXPWLO-NRFANRHFSA-N 466.608 0.953 0 10 JCAE COC(=O)CCN1CCN(C(=O)CCNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)C[C@H]1C 1446966904 BNBUCXHJAVYSJA-IAGOWNOFSA-N 454.568 0.988 0 10 JCAE CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CC[C@H]2OCC(=O)N[C@@H]2C1 1450892337 AYSLVICSYAGMFN-XPEBHFLSSA-N 453.586 0.814 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCC(NC(=O)N3CCOCC3)CC2)cc1 1451968625 FYJIEDQANNOPMH-UHFFFAOYSA-N 452.533 0.200 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)C1 1466492636 DYNYZIZRDLRFKV-DAYGRLMNSA-N 459.590 0.638 0 10 JCAE O=C(NC1CC1)c1cccc(CNC(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)c1 1468293985 FCRHWPVLRJYVRQ-IBGZPJMESA-N 450.561 0.915 0 10 JCAE CN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)N1CCN(CC[S@](C)=O)CC1 1475081478 HWCGOGOTOFFFSU-NDEPHWFRSA-N 452.643 0.559 0 10 JCAE COc1cc(CNC(=O)NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)cc(OC)c1O 1477982058 AMWJSLBCJGKMKP-UHFFFAOYSA-N 453.521 0.795 0 10 JCAE CC[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2CC2(O)CCS(=O)(=O)CC2)C[C@@H](C)O1 1499637989 GOHHNIZZHJBXLE-HZPDHXFCSA-N 455.581 0.458 0 10 JCAE CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1CC(F)(F)C1)[C@@H]1CCS(=O)(=O)C1 1501618318 CXEAOTSOEIUKNZ-HUUCEWRRSA-N 497.590 0.670 0 10 JCAE CCOC(=O)N[C@@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCCCS2(=O)=O)C1 1502528532 DAHSGJONWYQFBR-OWCLPIDISA-N 468.580 0.911 0 10 JCAE CN(C)S(=O)(=O)c1cccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)n2CC(C)(C)O)c1 1503404805 DDCZEJMNNHUIDL-UHFFFAOYSA-N 486.620 0.048 0 10 JCAE CNC(=O)CCn1c(-c2ccccc2)nnc1N1CCN(S(=O)(=O)Cc2ccon2)CC1 1503810349 FVCWBUHNCIYIKU-UHFFFAOYSA-N 459.532 0.721 0 10 JCAE COC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)CCCC1 1504053482 BDEFXVZJDUICDV-HZPDHXFCSA-N 491.636 0.194 0 10 JCAE COC[C@@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCS(=O)(=O)C2(CCCCC2)C1)OC 1504576764 CDLLDMHTPAJQDZ-HZPDHXFCSA-N 493.652 0.487 0 10 JCAE COC[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)CN(C)C)C1 1504700721 HOIWRUGSKYHGFP-SJORKVTESA-N 458.629 0.672 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(c2nnc(-c3cccnc3)n2CC(C)(C)O)C1 1504860294 HQUBWLFRYZWMHU-KRWDZBQOSA-N 452.581 0.988 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H]3CCCOC3)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1508192423 GJUXSMICIFTBJQ-MBOZVWFJSA-N 455.581 0.026 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3C[C@H]3NC(=O)CC3(C)C)C[C@@H]2C)CC1 1508273860 PMSTVICSXDMOQW-QXAKKESOSA-N 488.637 0.320 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCc2cccc(F)c2)CCO1 1508373901 GQLIBKCROLKXNF-MJGOQNOKSA-N 465.551 0.903 0 10 JCAE CC(C)N(CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](C(N)=O)C1)C(C)C 1509545249 FDBZOEWKAWJLQJ-MSOLQXFVSA-N 485.655 0.432 0 10 JCAE CC(C)N1CCC[C@H](Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CC(=O)N(C)C[C@@H]2C)C1 1509559915 FNLFGPXWQGFGIE-OKZBNKHCSA-N 452.625 0.968 0 10 JCAE C[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@@H]1COc2ccccc2O1)N(C)C 1510056195 GJKQXTLUPINSGL-MBOZVWFJSA-N 494.618 0.837 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(N3CCCC3=O)CC2)n1Cc1cnn(C)c1 1510191218 GHUVSIXHKNNFRK-CQSZACIVSA-N 450.569 0.261 0 10 JCAE C[C@H]1CN(c2nnc(-c3cnn(C)c3)n2CCS(=O)(=O)N(C)C)CC2(CCOCC2)O1 1512437046 HTHDQRKGKJONGQ-HNNXBMFYSA-N 453.569 0.344 0 10 JCAE CCCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1ccco1 1514669024 CYPCFBGORXUAKI-MRXNPFEDSA-N 454.553 0.870 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC[C@H](S(=O)(=O)N4CCOCC4)C3)n2CC(C)(C)O)CCOC1 1516192811 AHEZILSEVRWGSI-UWJYYQICSA-N 487.623 0.332 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(Cc3ccccn3)n2C[C@@](C)(O)c2ccco2)CC1 1516980938 GOMXAZBICPDYCY-HSZRJFAPSA-N 453.547 0.975 0 10 JCAE Cn1cccc1-c1nnc(N2CCC(Oc3ccnc(C(N)=O)c3)CC2)n1CCS(C)(=O)=O 1517394871 GZPQSBUUQKTOKL-UHFFFAOYSA-N 473.559 0.870 0 10 JCAE COC(=O)N1CCC(Cn2c(Cn3nc(C)cc3C)nnc2N2CCS(=O)(=O)CC2)CC1 1517699500 DCESOJYTDPWBLY-UHFFFAOYSA-N 465.580 0.853 0 10 JCAE COc1ccc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(CC(=O)N(C)C)CC2)cc1F 1518254430 FJXUUWHVDUMKQH-UHFFFAOYSA-N 461.542 0.823 0 10 JCAE COc1ccccc1OCc1nnc(N2CCS(=O)(=O)CC2)n1C[C@H]1CCCN1S(C)(=O)=O 1518522404 GHCPJRDPPICRHO-MRXNPFEDSA-N 499.615 0.525 0 10 JCAE CS(=O)(=O)N1CCN(c2nnc(-c3ccccn3)n2C[C@@H]2CCCS(=O)(=O)C2)CC1 1519529891 FJIAMVCHUBJSOY-HNNXBMFYSA-N 454.578 0.247 0 10 JCAE CC(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](N2CCCS2(=O)=O)C1 1541549240 FVEZIXNSIXGFNJ-IAGOWNOFSA-N 490.652 0.271 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C(F)(F)F)C1 1541712692 FENNKMQOGDKOAA-OLZOCXBDSA-N 489.542 0.276 0 10 JCAE CC[C@@H](C)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(N)=O)CCOCC1 1545630587 FVDPJJZRMKRSBG-CVEARBPZSA-N 472.612 0.375 0 10 JCAE CCN(c1nnc(C(=O)Nc2ccccn2)n1C[C@]1(O)CCSC1)[C@@H]1CCS(=O)(=O)C1 1547340030 GUOOUPDHSHGAIV-AUUYWEPGSA-N 466.589 0.807 0 10 JCAE CCN(CC)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1547471865 AJINGBZBABMORD-OXQOHEQNSA-N 489.664 0.040 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)CCCO1 1547604695 IADPBZILUXMRDY-MAUKXSAKSA-N 479.625 0.051 0 10 JCAE CCOCc1nnc(N2CCN3C(=O)N(C)C[C@@H]3C2)n1CCCN1CCC[C@H]1C(=O)N(C)C 1548181965 DWPLCYKAMYSWQD-MSOLQXFVSA-N 462.599 0.313 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2CCCCO2)nnc1N1CCCN(C(=O)C2CC2)CC1 1552398958 FBWZDHBUYCYNHU-QGZVFWFLSA-N 454.597 0.908 0 10 JCAE CN(C)C(=O)Cn1c(Cc2ccccn2)nnc1N1CCN(CC(=O)NCc2ccccc2)CC1 1552735651 BYFWTOKPIGVMTK-UHFFFAOYSA-N 476.585 0.791 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(OC)c2)CC1 1554436556 DYUYMQARJDNENS-LJQANCHMSA-N 492.602 0.630 0 10 JCAE CO[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@@H]2C1)c1ccccc1 1554630162 CSXFFVVODMXEQJ-DJIMGWMZSA-N 463.564 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0.350 0 10 JCAE O=C1CC[C@@H](N2C(=O)c3cccc(OCC(=O)Nc4ccc(O)c(C(=O)O)c4)c3C2=O)C(=O)N1 1865837754 CRXWKRMPZGSBMS-CYBMUJFWSA-N 467.390 0.509 0 10 JCAE COc1cccc([C@H](O)CNC(=O)[C@H](C)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)c1 1867645909 FYVXFGIUVMRVCU-KPZWWZAWSA-N 469.450 0.344 0 10 JCAE CN(C[C@@H](O)CNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)S(=O)(=O)c1cccs1 1868038991 RFSCMIQKIROWCY-IRXDYDNUSA-N 451.570 0.894 0 10 JCAE C[C@@H](NC(=O)CC[C@H]1CCS(=O)(=O)C1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868821142 YAAKRAFFEDMQNU-SJORKVTESA-N 465.572 0.779 0 10 JCAE NC(=O)COc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CSc2ncccn2)cc1=O 1870186065 YXZFSPZOAVFPBI-UHFFFAOYSA-N 475.552 0.685 0 10 JCAE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)NC[C@@H]3CCCO3)cn2CCCCCO)CC1 1870544350 KFIFNIFHSARFPW-NRFANRHFSA-N 478.590 0.349 0 10 JCAE CNC(=O)COc1cn(CCc2ccc(OC)c(OC)c2)c(CN2CCN(C)CC2)cc1=O 1870567029 SESUSUNLGCXAKY-UHFFFAOYSA-N 458.559 0.980 0 10 JCAE CCOCCOC(=O)COc1cn(C[C@@H](c2ccc(O)cc2)N(C)C)c(CN2CC(O)C2)cc1=O 1870672259 SKDJCBKCNHCJLY-QFIPXVFZSA-N 489.569 0.992 0 10 JCAE Cc1cccc(NC(=O)COc2cn(CCN(C)C)c(CN3CCN(CCO)CC3)cc2=O)c1 1870730813 IZCJCSQYPGHBDV-UHFFFAOYSA-N 471.602 0.846 0 10 JCAE COCCOC(=O)COc1cn(CCOCCO)c(CNc2ccc3nc[nH]c3c2)cc1=O 1870906539 AZFBEGVMUSJFGO-UHFFFAOYSA-N 460.487 0.914 0 10 JCAE CC(=O)NCCN=c1nc(N2CCC(Cc3ccccc3)CC2)[nH]c(=NCCNC(C)=O)[nH]1 1871473541 VSAXWJIQHBAWFG-UHFFFAOYSA-N 454.579 0.271 0 10 JCAE CCOC(=O)N1CCN(c2nc(=NCCOC)[nH]c(=Nc3cc(OC)c(OC)c(OC)c3)[nH]2)CC1 1871564572 QBGBYNRDUAUVOE-UHFFFAOYSA-N 491.549 0.822 0 10 JCAE CC(=O)N1CCN(c2nc(=NCCCN3CCCC3=O)[nH]c(=Nc3ccc(C)c(F)c3)[nH]2)CC1 1871576644 BXVFKXCXFQZHLW-UHFFFAOYSA-N 470.553 0.999 0 10 JCAE O=C(NCCN1C(=O)CSC1=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)C1CC1 1872633344 AMFOWEJOYDKGGR-MRXNPFEDSA-N 450.542 0.972 0 10 JCAE COC(=O)c1sc(NC(=O)COc2nonc2CC(=O)NC[C@H](C)O)c(C(=O)OC)c1C 1872650104 XLTAAUKITRDNDM-QMMMGPOBSA-N 470.460 0.070 0 10 JCAE CCCn1c(C(=O)N(CCO)CCO)cc2c(N3CCN(c4ccccn4)CC3)ncnc21 1873547555 RTPINXGHNFRTRM-UHFFFAOYSA-N 453.547 0.990 0 10 JCAE CCn1c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc2c(N3CCC(O)CC3)ncnc21 1873569950 FBURIHQZOGPJDR-UHFFFAOYSA-N 458.544 0.990 0 10 JCAE CCn1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc2c(N3CCN(C(C)=O)CC3)ncnc21 1873571347 JBVIXMOHKKSYQM-UHFFFAOYSA-N 499.597 0.740 0 10 JCAE COc1nc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)nc(N2CCOCC2)n1 1890050981 PROKFYJHKLAJQG-HNNXBMFYSA-N 480.522 0.325 0 10 JCAE COc1ccc2nnc(CNC(=O)CN(C)c3nc4c(S(C)(=O)=O)cccc4s3)n2n1 1891820159 YGTPHUCPIUMJRK-UHFFFAOYSA-N 461.529 0.899 0 10 JCAE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC([C@H]3CNC(=O)O3)CC2)cc1 1891906399 WSQKFAIRPPUYDK-LJQANCHMSA-N 469.560 0.931 0 10 JCAE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@H](C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)C1 1892779211 FBAPMVJOCNEYNM-JYJNAYRXSA-N 491.607 0.755 0 10 JCAE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)N1CCC[C@H]1CO 1982356364 RMMTVDMEXSJXOB-AWEZNQCLSA-N 452.574 0.696 0 10 JCAE CCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O 2059632076 XCSSUPWZHIPOII-CHWSQXEVSA-N 459.496 0.975 0 10 JCAE Cn1nnc(CNC(=O)OC(C)(C)C)c1C(=O)NCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 2059818917 CHEBBKTZCLSTDT-LLVKDONJSA-N 456.500 0.938 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CCS(C)(=O)=O)C(=O)N=c1ccc(I)n[nH]1 2060517711 YSPJKZKBTAGMLJ-SECBINFHSA-N 484.316 0.770 0 10 JCAE CN(C[C@H](O)CN(C)C(=O)[C@]1(O)CCN(C(=O)OC(C)(C)C)C[C@H]1O)C(=O)OC(C)(C)C 2076780017 AOIZYSZPBVZVSM-PZPWOCDFSA-N 461.556 0.405 0 10 JCAE O=C(NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1)N[C@H]1C(=O)NC[C@H]1C(=O)O 2088121317 UUSKDIFIVGGNBS-WOJBJXKFSA-N 452.511 0.956 0 10 JCAE CC(C)(C)OC(=O)N1CC2(CC[C@H](CNC(=O)[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)O2)C1 2136166607 QBTIODLFTPQJKJ-UGUYLWEFSA-N 471.551 0.612 0 10 JCAE CC(C)(C)OC(=O)N1CCSC[C@@H]1C(=O)NC[C@@H]1[C@H](O)[C@H](O)CN1C(=O)OC(C)(C)C 2213504415 DESCCNFFAXAKCN-TUVASFSCSA-N 461.581 0.796 0 10 JCAE Cc1nc(I)c(N)c(=NC[C@@H]2[C@@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)[nH]1 2218612941 HAFWAGPYNZHRKF-FXPVBKGRSA-N 465.292 0.147 0 10 JCAE O=S(=O)(c1cc(Br)sc1Br)N1CC[C@](O)(CO)[C@H](O)C1 2234092508 KJNRBKHCOAEKOM-XCBNKYQSSA-N 451.158 0.752 0 10 JCAE CC(C)(C)OC(=O)N1CC(N2CC(C(=O)NC[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3O)C2)C1 2256797390 MAFBWDBBTGSFJY-WMLDXEAASA-N 454.568 0.882 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@H](O)[C@H](O)[C@@H]1C(=O)N1CCC[C@@H](NC(=O)C(F)(F)F)CC1 2258222791 INFXUVZGRQXWDZ-RQJABVFESA-N 453.458 0.777 0 10 JCAE O=C(N[C@H](CS(=O)(=O)NCC1CN(CC(F)(F)F)C1)C(=O)O)OCc1ccccc1 2286033168 PIWOEBFVFUXGAS-CQSZACIVSA-N 453.439 0.780 0 10 JCAE O=C(N[C@H](CS(=O)(=O)N1CC(CS(=O)(=O)C(F)F)C1)C(=O)O)OCc1ccccc1 2286043692 HKLGHEUAGHJPSF-CYBMUJFWSA-N 470.472 0.265 0 10 JCAE Cn1ncc(I)c1CNC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C 2313905561 GNRQAECUZTXKOP-JTQLQIEISA-N 486.332 0.579 0 10 JCAE CC(C)(C)OC(=O)NCC12CC(CNC(=O)C(CO)(CO)NC(=O)OC(C)(C)C)(CO1)C2 2320920531 USGWMRROBYDCEO-UHFFFAOYSA-N 459.540 0.425 0 10 JCAE CC(C)(C)OC(=O)N1CCC[C@](NC[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)(C(=O)O)C1 2321906730 PFWGTYIJZOQNKC-VKQVCWQJSA-N 459.540 0.771 0 10 JCAE COc1cc(C=CC(=O)N2C[C@H](O)C[C@@H]2C(=O)NC[C@@H](C)O)cc(Br)c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n2c(sc(=Cc3cccnc3)c2=O)=C(C(=O)OCC)[C@H]1c1cccnc1 2056678 DIHRXPQLPUBAEI-KRWDZBQOSA-N 478.530 0.730 0 10 JCAE NCCCC[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O 13298752 YUTZYVTZDVZBJJ-YSIASYRMSA-N 460.579 0.350 0 10 JCAE biogenic COc1cccc(CNS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)c1 13357583 DYWUHPZEDNTOOH-UHFFFAOYSA-N 486.550 0.810 0 10 JCAE NC(=O)[C@H](Cc1ccccc1)NC(=O)C1=C[C@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@@H](O)[C@@H](O)C1 25182429 WULDEPGXOJBYKR-ZVVDCOBXSA-N 487.553 0.161 0 10 JCAE biogenic COC(=O)Cn1/c(=N\C(=O)[C@@H]2CCCN2S(C)(=O)=O)sc2c(OC)ccc(OC)c21 44359816 DQBIPSTVBGNHBB-JPFDUWQRSA-N 457.530 0.744 0 10 JCAE CCOCCn1/c(=N\C(=O)[C@H]2CCCCN2S(C)(=O)=O)sc2cc(S(N)(=O)=O)ccc21 101588050 WXAQIKZNQXITPQ-UDJKBAMHSA-N 490.629 0.628 0 10 JCAE COCCCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(CC(=O)N3CCOCC3)C[C@@H]12 169679422 UULPVMVERYXIAF-UNMCSNQZSA-N 460.575 0.370 0 10 JCAE COC(=O)C1=C(N)n2c(sc(=Cc3ccc(O)cc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccc(O)cc1 254493412 QHCBZSOGQXULJQ-QGZVFWFLSA-N 480.498 0.571 0 10 JCAE COCCCN1CCC(NC(=O)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)CC1 514356669 MICGLLVZQFIKPA-UHFFFAOYSA-N 481.619 0.178 0 10 JCAE COc1ccccc1-c1ccc(=O)n(CC(=O)NCCOc2cc(N3CCN(C)CC3)ncn2)n1 585172940 MWLULYJCQHSVQM-UHFFFAOYSA-N 479.541 0.656 0 10 JCAE O=S(=O)(c1cccc2nsnc12)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1 585474639 SKEIKHFYPIPKEV-UHFFFAOYSA-N 490.615 0.107 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NC[C@@]23COCCN2C(=O)OC3)cc1 1132491478 LJYJQBDVXBSCEZ-FQEVSTJZSA-N 453.517 0.627 0 10 JCAE CNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)OC)c2)CC1 1190237258 DHFOQGFWWCGXFV-UHFFFAOYSA-N 456.340 0.006 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](CN3CCOCC3)C2)n1CC1(O)CCCCC1 1288816994 HMCNUCSLMPCXOM-MSOLQXFVSA-N 470.640 0.742 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CCOCC3)C[C@@H]2C)n1C[C@@H]1CCCO1 1288861587 BLRDTHRIOOFIOY-BQFCYCMXSA-N 456.613 0.757 0 10 JCAE Cc1cccc(-c2nnc(N3CCCN(S(C)(=O)=O)CC3)n2C[C@@H]2CCCN2CCCO)n1 1289971660 FNBJCBAFPXWHRQ-IBGZPJMESA-N 477.635 0.967 0 10 JCAE C[C@@H]1OCC[C@]1(O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CC[C@@H](C(=O)NCC(F)(F)F)C1 1291321012 DJJQUWXOFLVFRL-MNVSYLFESA-N 497.478 0.970 0 10 JCAE CCN(C1CCN(c2nnc(CC3CCCC3)n2CCNS(C)(=O)=O)CC1)S(C)(=O)=O 1295272511 DEFCQMMTECOKBE-UHFFFAOYSA-N 476.669 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450.612 0.653 0 10 JCAE CN(C)[C@H](Cn1c(CN2CCCC2=O)nnc1N1CCC(OCC(N)=O)CC1)c1ccco1 1552794493 FMNZYSLASZTHSI-QGZVFWFLSA-N 459.551 0.767 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)NCCc2ccccc2)CC1 1554436209 AMGKNFBVQWMBAF-LJQANCHMSA-N 488.614 0.502 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cc3c(s2)CC[C@H](C)C3)nnc1N(C)CC(=O)N1CCOCC1 1554503536 GJHQDHRMKRQULT-HNNXBMFYSA-N 496.659 0.976 0 10 JCAE COc1ccccc1Cc1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1CCC(=O)N(C)C 1555076280 DLFZKQVOUSIKDP-UHFFFAOYSA-N 499.616 0.337 0 10 JCAE COC[C@@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCS(=O)(=O)C2(CCCCC2)C1)OC 1555255644 ICMPXFADDBWIPZ-IAGOWNOFSA-N 490.648 0.779 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCc2cccc(OC)c2)CC1=O 1555588722 BIXAKZJOXHZWPZ-GOSISDBHSA-N 477.587 0.727 0 10 JCAE CS(=O)(=O)[C@@H]1CCCN(c2nnc(CNC(=O)c3cccs3)n2CC(=O)NCC2CC2)C1 1555798381 BMMHFFZQQUHKBE-OAHLLOKOSA-N 480.616 0.809 0 10 JCAE CC(C)c1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)N2C[C@@](C)(CO)[C@@](C)(CO)C2)cc1 1557928731 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COC(=O)CC1(NCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CCOCC1 1653685778 ANQCCKFXNJOKGD-UHFFFAOYSA-N 455.533 0.348 0 10 JCAE CCOC(=O)[C@H](C)[C@@H](C)NCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 1658137520 HYWZJNDCULYZMQ-HZPDHXFCSA-N 453.561 0.899 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](NS(=O)(=O)c2ccccc2S(=O)(=O)N2CCCC2)C1 1663215492 DRJKOGRLBNOWFQ-CABCVRRESA-N 475.589 0.730 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC2([S@@](C)=O)CC2)CCO1 1690955748 CYIXIRQKFBYALO-UJQZNKFNSA-N 495.627 0.601 0 10 JCAE CC(C)NC(=O)c1nnc(N(C[C@H]2CCOC2)C2CC2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1692503892 FDVFQFFHYPOKCW-HZPDHXFCSA-N 454.597 0.703 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCCC[C@@H](S(C)(=O)=O)C2)n1CCCN1CCOCC1 1692532472 COOJEMMOLUDPFS-QGZVFWFLSA-N 456.613 0.542 0 10 JCAE Cc1cccc(C)c1NC(=O)CN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCN(C)C1 1692950871 BHABHHCPUBSFQE-VGOFRKELSA-N 493.634 0.647 0 10 JCAE CCC[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(C)(=O)=O)CCN1CCOC 1695151248 BIANPQUPBCCLIM-IRXDYDNUSA-N 477.653 0.162 0 10 JCAE CCOc1cccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](CNC(C)=O)C2)c1 1696143439 DQZWMXXZSVFQFD-BEFAXECRSA-N 480.591 0.677 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc(Cc3ccncc3)n2Cc2ncn(C)n2)CC1 1696486707 HZBARHZYVRSEQF-UHFFFAOYSA-N 459.580 0.691 0 10 JCAE CN(C)C1(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@H](S(C)(=O)=O)C2)CCOCC1 1696605114 FQKTZQBLJVXSLI-IRXDYDNUSA-N 489.664 0.304 0 10 JCAE CN(c1nnc(Cn2ccc3ccccc32)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1696646402 DNDKSFBIEGTTLX-INIZCTEOSA-N 451.574 0.949 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(Cc2cn3ccccc3n2)n1C[C@H]1CCCCS1(=O)=O 1696828954 ADKOIQNTTUNMCG-QGZVFWFLSA-N 495.631 0.469 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C)C(C)(C)C1 1697030046 ABPPRZWOCRAWRV-HUUCEWRRSA-N 478.641 0.033 0 10 JCAE CO[C@H]1COCC[C@@H]1Cn1c(C(=O)N2CCCC2)nnc1N1CCC(OCC(N)=O)CC1 1697695117 CGKBCGOBYLIBGO-WBVHZDCISA-N 450.540 0.036 0 10 JCAE COCC(=O)N1CCN(c2nnc(COc3cccc(C)c3)n2CCN2CCCS2(=O)=O)CC1 1697712205 FLDVIBWDARJZIU-UHFFFAOYSA-N 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COCCNC(=O)Cn1c(=O)n(CCC(=O)NCCc2ccccc2)c(=O)c2ccccc21 4436150 MXRAIDLABLTOBG-UHFFFAOYSA-N 452.511 0.675 0 10 JCAE CC(=O)N1CCN(C(=O)C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)CS(=O)(=O)C3)CC1 10034233 AWJBJOAQUHWRST-UHFFFAOYSA-N 459.528 0.547 0 10 JCAE CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N(C)CC(=O)N3CCN(c4ncccn4)CC3)ccc21 20487121 ATBKYRJFGRNSIE-UHFFFAOYSA-N 472.571 0.700 0 10 JCAE CN1CCN(Cc2ccc(-c3nc(CC(=O)N[C@@H](CCC(N)=O)C(=O)O)cs3)cc2)CC1 62048216 ACLMUYIMQFNBIZ-SFHVURJKSA-N 459.572 0.935 0 10 JCAE Cc1ccc2oc(-c3ccc(C(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc3)cc(=O)c2c1 170561367 FUXPYYMEDFUAMM-JFSTXAPLSA-N 457.479 0.276 0 10 JCAE CC(=O)OC[C@@H]1O[C@H]([n+]2cccc([C@@H]3CCCN3C)c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 504659732 UAQWMMHGSAADBO-ZQHAHENHSA-N 493.533 0.996 0 10 JCAE O=C(O)c1cccc(C(=O)N2C[C@H]3C[C@@H](O)CN3C3(C2)CN(C(=O)c2cccc(C(=O)O)c2)C3)c1 514290148 UNCAGEYEQYSPOY-WOJBJXKFSA-N 479.489 0.869 0 10 JCAE biogenic CNS(=O)(=O)c1ccccc1N1CCN(C(=O)C(=O)Nc2ccc(CS(C)(=O)=O)cc2)CC1 524400335 DACRYQBIWWASAL-UHFFFAOYSA-N 494.595 0.427 0 10 JCAE COCCNC(=O)CS(=O)(=O)C1CN(C(=O)CCc2c(OC)cc(OC)cc2OC)C1 585328874 VVMZRBDOGGRBFV-UHFFFAOYSA-N 458.533 0.033 0 10 JCAE O=C(CCN1C(=O)c2ccccc2C1=O)N[C@H]1CCCN(C(=O)NCCCN2CCOCC2)C1 585936195 LWWCXNKKJMJROS-SFHVURJKSA-N 471.558 0.685 0 10 JCAE C[C@H]1Oc2ccc(C(=O)COC(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)cc2NC1=O 728096563 YTLOZMUAAQFGOS-CYBMUJFWSA-N 477.495 0.805 0 10 JCAE CC(=O)N1CSC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1 751335091 BQVGCGRVLMMXNO-MRXNPFEDSA-N 475.614 0.153 0 10 JCAE CN(C)C(=O)COc1ccc(C(F)(F)C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1135632949 GPLHNBFFVWNVEV-INIZCTEOSA-N 459.515 0.577 0 10 JCAE CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(S(=O)(=O)NC)nc1 1137099886 FYNYMRCXNRJINW-AWEZNQCLSA-N 456.521 0.614 0 10 JCAE Cn1cc([C@@H]2C[S@@](=O)CCN2CC(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)cn1 1194057709 AIIZRWXJPDLAHD-WEZXKFLESA-N 459.572 0.314 0 10 JCAE CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)N1CCC[C@@H]1CS(=O)(=O)NC 1210301435 GSPBWOXBDAIOSE-GFCCVEGCSA-N 455.580 0.159 0 10 JCAE CCCS(=O)(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C(=O)OC)C2)c(OC)c1 1212375453 BMDIVCUKNUCGBO-WFASDCNBSA-N 450.535 0.798 0 10 JCAE CC(C)c1nnc(N2CCC(N3CCN(C(C)C)CC3)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1287200272 CWDFFYVWCNKYAN-QFIPXVFZSA-N 468.668 0.946 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](Oc3ccccn3)C2)n1C[C@@]1(O)CCN(C)C1 1288828037 DDMZHEPDEKZUHG-RZQQEMMASA-N 465.580 0.008 0 10 JCAE CCC[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2CC(=O)N(CCOC)C2)CCO1 1294084797 AZEQGSJPWOGPJB-OKZBNKHCSA-N 469.608 0.680 0 10 JCAE CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1CCCCC1)[C@@H]1CCS(=O)(=O)C1 1295143517 CZEJKVSOFJBSLP-JKSUJKDBSA-N 462.642 0.388 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C)C(=O)[C@@H]3C)n2Cc2cccc(S(=O)(=O)NC)c2)CCOC1 1296655038 FOASDAYEYNPDMF-AOMKIAJQSA-N 492.602 0.554 0 10 JCAE CN(CC(C)(C)CN1CCOCC1)c1nnc([C@H]2CCCCO2)n1C[C@@]1(O)CCS(=O)(=O)C1 1298238969 DEVMFMFRQAMFRK-GCJKJVERSA-N 485.651 0.864 0 10 JCAE CN(CC1CCOCC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)(C)C 1298579317 CQFGBMMPWNZHSY-KRWDZBQOSA-N 486.639 0.636 0 10 JCAE CC(C)Cc1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1C[C@@H]1CCS(=O)(=O)C1 1302943353 FESKNQPWGBERHM-SFHVURJKSA-N 452.625 0.656 0 10 JCAE NC(=O)CNC(=O)c1ccc(Cn2c(CN3CCCC3=O)nnc2N2CCSCC2)cc1 1303044891 BXCDHQLHHLMVOJ-UHFFFAOYSA-N 457.560 0.217 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(C(N)=O)CC2)n1Cc1cccc(N2CCOCC2)c1 1303827027 DQJBDAMOTSXCEV-INIZCTEOSA-N 491.618 0.475 0 10 JCAE Cc1nccn1CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H]1CCSC1 1304710199 FUPQBZPUAVLQLS-HZPDHXFCSA-N 455.610 0.758 0 10 JCAE CS(=O)(=O)Cc1ccc(NC(=O)NCCS(=O)(=O)NC[C@@H]2CCCCO2)cc1F 1310412800 FSGGFRUIUPONRR-HNNXBMFYSA-N 451.542 0.980 0 10 JCAE CCCn1nc(-c2nnc(N3CCO[C@@H](CNC(C)=O)C3)n2CCC(=O)NC)c2ccccc2c1=O 1313458306 CYYDVIQDSMITKS-KRWDZBQOSA-N 496.572 0.542 0 10 JCAE CCN1CCN([C@@H](C)Cn2c(-c3cccc(C)n3)nnc2N2CCN(CCOC)C(=O)C2)CC1 1313926085 CCYYUWDDYIEVOT-FQEVSTJZSA-N 470.622 0.970 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(F)(F)C3)n2CCNS(=O)(=O)Cc2ccon2)CCOC1 1314110869 BDOWXNUPZDDJTG-KRWDZBQOSA-N 476.506 0.883 0 10 JCAE CN(C)CCOc1ccccc1Cn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1314668187 AAHDNDUPVXCZOA-QZTJIDSGSA-N 476.603 0.841 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)CCn2cccn2)c1 1315063026 CQQWINQFCAYDKR-KRWDZBQOSA-N 458.548 0.519 0 10 JCAE COC(=O)[C@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2cccc(OCC(=O)N(C)C)c2)C1 1315096092 HXEDIAWJBPTTDZ-WMZOPIPTSA-N 470.530 0.744 0 10 JCAE CC(=O)N1CCCN(c2nnc(C(=O)N3CCCC3)n2CC[C@@H](C(F)F)N2CCOCC2)CC1 1359374029 PUKCLZVWAIXQAV-SFHVURJKSA-N 483.564 0.929 0 10 JCAE CC(C)CCOC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCN(C)C2)CC1 1359953941 AIVBTPWSTYABBU-DYESRHJHSA-N 472.656 0.986 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(COc2ccccc2F)nnc1N1CC[C@H](S(C)(=O)=O)C1 1360315369 BANLKOREVKKCNI-HNNXBMFYSA-N 489.595 0.947 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC([C@H]3CCCO3)CC2)n1CCCS(C)(=O)=O 1360677695 FVHYZIXLDGHBST-GDBMZVCRSA-N 463.626 0.718 0 10 JCAE C[C@H](Oc1ccccc1F)c1nnc(N2CC[C@](C)(C(N)=O)C2)n1CCNS(C)(=O)=O 1360769097 DERCFYGYXJETLQ-DJJJIMSYSA-N 454.528 0.808 0 10 JCAE Cc1ccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(C(=O)C(C)(C)C)CC2)c(=O)n1C 1361284388 FFFLUPJZLGDJLF-SFHVURJKSA-N 490.630 0.930 0 10 JCAE CCOC(=O)c1n[nH]c(C2CCN(C(=O)NCC3CCN(S(=O)(=O)CC)CC3)CC2)n1 1469735555 HABBVGABTKQXMS-UHFFFAOYSA-N 456.569 0.932 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NC2CN(c3nccn4nc(C)cc34)C2)cc1 1472390057 DYZKZFTTYPHAMR-UHFFFAOYSA-N 456.528 0.914 0 10 JCAE Cc1cc(C)n(Cc2nnc(N(C)C3CCN(S(C)(=O)=O)CC3)n2CCC2(O)CCOCC2)n1 1492733095 BLXAWUFHHVRQCT-UHFFFAOYSA-N 495.650 0.932 0 10 JCAE Cc1cc(CN2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3C[C@@H](C3CC3)N(C)C)CC2)on1 1493152130 ANRLSUOPGYALRZ-APWZRJJASA-N 480.639 0.847 0 10 JCAE CCN1CCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1502281209 DGVFUNSUWYQANR-RTBURBONSA-N 496.682 0.117 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H](C)Oc2ccccc2)CC1 1502429798 HQGXYLQYHRUZRF-MJGOQNOKSA-N 455.563 0.955 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccccc1C 1503251499 HRCYRLFABTTWOE-SFHVURJKSA-N 485.632 0.839 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(O)CCN(C(C)C)CC2)CC1 1503783045 IDJPRPLYNZONDC-QGZVFWFLSA-N 499.682 0.476 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cc(OC)cc(OC)c2)nnc1N1CCN2C(=O)CC[C@H]2C1 1503829296 BAHCIPCAVUWHFJ-HNNXBMFYSA-N 464.548 0.323 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCC(O)(Cc2ccc(F)cc2)CC1 1503835040 CPMOUDQFLCVVPA-UHFFFAOYSA-N 477.566 0.941 0 10 JCAE COCCN(C)S(=O)(=O)[C@@H]1CCCN(c2nnc(C(C)C)n2C[C@@]2(O)CCN(C)C2)C1 1504860225 DLOPGBBTQGGVAX-YLJYHZDGSA-N 458.629 0.345 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@@H]3OC(=O)O[C@H]3C2)C1 1508217440 VTXDVQSZDMMUFJ-TUUVXOQKSA-N 470.552 0.261 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCNC(=O)C(C)C)[C@H](C)C1 1508233013 AYJHVLRSGBGUHP-CABCVRRESA-N 457.601 0.108 0 10 JCAE CC(C)[C@H](Cn1c(C(=O)Nc2ccccn2)nnc1N1CCC[C@H](C(N)=O)C1)N1CCOCC1 1508848545 BHBLNNXKCKAWRL-ROUUACIJSA-N 470.578 0.984 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC3(CCOCC3)C2)n1CC1(O)CCS(=O)(=O)CC1 1509655510 HANDLFWDLBUVRU-UHFFFAOYSA-N 455.581 0.363 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCCN(S(C)(=O)=O)CC2)n1Cc1ccc(C[S@@](C)=O)cc1 1509668685 AGZQMFWVOZYKPP-JGCGQSQUSA-N 496.659 0.815 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ccc(O)cc3)CC2)n1CCN1CCOC[C@@H]1C 1510216943 FFOAJEASUINZGM-ROUUACIJSA-N 493.634 0.641 0 10 JCAE C[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCC(O)CC2)[C@@H]1C 1512313863 ICRKGIARTRDCJG-ZHALLVOQSA-N 470.640 0.693 0 10 JCAE CCCN1CCC[C@H]1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(OCC(N)=O)CC1 1514979668 AQFOITGKXNERPE-IRXDYDNUSA-N 468.624 0.525 0 10 JCAE CCN(C)C(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N(C)CCN1CCOC(C)(C)C1 1515273598 HRMSYEXAGKSYSR-UHFFFAOYSA-N 458.567 0.951 0 10 JCAE CN(C)Cc1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@H](C(N)=O)C2)c1 1517012231 FKZQGKJXRNLGQX-OALUTQOASA-N 460.604 0.992 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc(Cn2nc(C)cc2C)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1517465285 CPBGJAYUMNIZLT-WMLDXEAASA-N 466.612 0.240 0 10 JCAE COCCN1C[C@H](Cn2c(-c3cccc(S(C)(=O)=O)c3)nnc2N2CCNC(=O)CC2)CC1=O 1519191848 HBMMAGWLINEQLS-MRXNPFEDSA-N 490.586 0.170 0 10 JCAE CN(CC(=O)Nc1ccccc1Br)C(=O)c1nc(N)nc(N2CCOCC2)n1 1540655985 FINBWFYRRUXEJK-UHFFFAOYSA-N 450.297 0.764 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)n1C[C@H](C1CC1)N(C)C 1541676706 COVARQRVFLSBQI-FCHUYYIVSA-N 490.697 0.988 0 10 JCAE Cc1cc(C)n(Cc2nnc(N(C)CC(=O)N3CCOCC3)n2CC2(N(C)C)CCOCC2)n1 1543011304 FKQZLUBKJIRWSG-UHFFFAOYSA-N 474.610 0.546 0 10 JCAE Cc1cc(CN2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CC3CCOCC3)CC2)on1 1543462155 GHMTTXPDVZBDAH-INIZCTEOSA-N 467.596 0.934 0 10 JCAE CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCS(=O)(=O)C1)C1CC1 1547373011 DUZCHFITXVMUST-HOCLYGCPSA-N 461.610 0.425 0 10 JCAE CCOC1CC(O)(Cn2c(C(=O)N3CCCC3)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)C1 1548036188 HAPRRLWUPGDGAN-ZGGTZUKQSA-N 484.623 0.210 0 10 JCAE COc1ccccc1OCc1ccc(C(=O)N2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)o1 1558920499 DZMHFIGRJHNIRU-IAGOWNOFSA-N 450.513 0.783 0 10 JCAE CN(C)C(=O)CN1CCCN(S(=O)(=O)c2ccccc2S(=O)(=O)N2CCCC2)CC1 1561929129 HCZVBRAKWSAHMR-UHFFFAOYSA-N 458.606 0.256 0 10 JCAE CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H](O)[C@H]3[C@@H](CN4CCOCC4)C(=O)O[C@@H]3C[C@H](C)[C@@H]12 1565538033 MAEVJUOTUONBDB-JEMIBWADSA-N 453.532 0.767 0 10 JCAE CC(C)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](N2CCCS2(=O)=O)C1 1606973961 DOARALTUWCMLOF-CVEARBPZSA-N 462.642 0.939 0 10 JCAE C[C@H](CN1CCOCC1)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](CN(C)S(C)(=O)=O)C1 1611621227 HUDNSSHBZFZHOQ-GUDVDZBRSA-N 497.666 0.305 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC(=O)N(C)C[C@H]2C)n1CCN(C)Cc1ccc(F)cc1 1611673182 GNUQFYRRQXSLOY-CVEARBPZSA-N 481.598 0.826 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H]2c2nncn2C)n1CCCN1CCCC1 1611697879 BIMQBMKJVIQVMW-HOTGVXAUSA-N 451.601 0.844 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCC[C@H](S(C)(=O)=O)C2)n1CCc1cccnc1 1611700689 HMZWASFUXDKZTD-RDJZCZTQSA-N 470.621 0.930 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C(F)(F)F)C2)n1CCN1CCOC[C@@H]1C 1611710434 AAOINNKIMBIXOQ-IHRRRGAJSA-N 470.518 0.377 0 10 JCAE Cc1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2C[C@H](C)O[C@]3(CCO[C@@H]3C)C2)n(C)n1 1612467003 IANVZTSQLBRIFE-ZFCANOHDSA-N 467.596 0.751 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN(C)CC(F)(F)F 1614074695 ANRXOODEYCLZEV-OLZOCXBDSA-N 452.503 0.389 0 10 JCAE CN(C)c1ccc(C(=O)NC[C@@H]2O[C@H](CO)[C@H](O)[C@H]2N2CCN(c3ccccn3)CC2)cc1 1614974326 XEVUAXQMKVKEAC-MQFRRQCYSA-N 455.559 0.189 0 10 JCAE COCCN(C)CCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS[C@H](C)C1 1619874907 HXNKCTKRDNPEFK-SJORKVTESA-N 476.669 0.521 0 10 JCAE O=C(NCC1(O)CCS(=O)(=O)CC1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 1622991226 GBYYTMHEVSRUKO-UHFFFAOYSA-N 451.501 0.966 0 10 JCAE COc1ccccc1CC(C)(C)C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 1625126054 CAGDTDFAHDEGDG-KRWDZBQOSA-N 458.602 0.925 0 10 JCAE O=C(CN1CCN(C(=O)c2cc(Br)cs2)CC1)N[C@H]1CCS(=O)(=O)C1 1628650684 DBIUIXHTKSKSQH-LBPRGKRZSA-N 450.380 0.572 0 10 JCAE CN1CCN(Cc2ccc(C(=O)NCCC(=O)N3CCN(c4ncccn4)CC3)cc2)CC1 1632240146 HCRNDZNCDXUNPA-UHFFFAOYSA-N 451.575 0.693 0 10 JCAE CCOc1ccc(S(=O)(=O)NCC(=O)N2CC[S@](=O)C[C@@H]2c2cnn(CC)c2)cc1 1648751346 BUJBALWUPDSBDY-LBEKAKSKSA-N 454.574 0.912 0 10 JCAE CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)N1CCN2C(=O)CC[C@H]2C1 1665214350 CLWXGJADCIZSLL-HNNXBMFYSA-N 452.533 0.945 0 10 JCAE CC[C@@H](CNS(C)(=O)=O)NC(=O)NC1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1 1677395447 AFZJCVLARDSLQV-HNNXBMFYSA-N 456.565 0.935 0 10 JCAE CN(C)S(=O)(=O)N[C@@H](CNC(=O)N1CCN(C(=O)N2CCCCC2)CC1)C1CCCC1 1683688516 DXMBXOLAFZRUAG-SFHVURJKSA-N 458.629 0.874 0 10 JCAE CC(=O)N1CCC(Cn2c(C(=O)N3CCCC3)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)CC1 1690795622 ADDROQNYGKKWMZ-LJQANCHMSA-N 495.650 0.538 0 10 JCAE Cc1nc(C)c(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCS(=O)(=O)CC2)s1 1693330908 FXEWMYSYUJGOTA-LBPRGKRZSA-N 462.623 0.439 0 10 JCAE CCc1nnc(N2CCO[C@H](CNC(C)=O)C2)n1CCCN1CCN(c2ccncc2)CC1 1694761831 BJNLBYNCNVIHMB-OAQYLSRUSA-N 456.595 0.789 0 10 JCAE CCC[C@@H](C)NC(=O)[C@H]1CCCN(c2nnc(CN3CCCC3=O)n2Cc2nnn(C)n2)C1 1695096724 ASVJABABRZWWMF-CVEARBPZSA-N 458.571 0.494 0 10 JCAE CCCNC(=O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCN(C)C(=O)[C@H]1C 1695443660 DFAWBLQCAPSCDB-CQSZACIVSA-N 452.519 0.385 0 10 JCAE CCOC1CC(O)(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@](C)(CC)C2)C1 1696199479 HQHUBCULEBQUTF-INOITIFUSA-N 487.623 0.546 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc(CN3CCCC3=O)n2CCc2cccc(C(N)=O)c2)C1 1696947543 ACJWABAKMIOVIT-SFHVURJKSA-N 453.547 0.705 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(OC)CCCC2)CC1 1696976745 AIPSXBSCESHADW-SFHVURJKSA-N 498.650 0.923 0 10 JCAE COC(C)(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(CNC(=O)c2cnn(C)c2)CC1 1697092174 DMEXETWMIWEWGO-QGZVFWFLSA-N 493.634 0.985 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@@H]3CCC(=O)N3)n2CCCCCS(C)(=O)=O)C1 1705962541 HZAARBWFDJBCGX-IRXDYDNUSA-N 454.597 0.749 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(C(=O)NC(C)C)n3C[C@H]3COCCO3)C[C@@H]2C)CC1 1705982494 HRFBIWIFQVVTBD-IHPCNDPISA-N 477.610 0.211 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCc2cnccn2)n1CCN1CCN(C)C(C)(C)C1 1706857927 GLLTYZMEPVQGED-KRWDZBQOSA-N 479.655 0.383 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](Cc3cnn(C)c3)C2)n1CC1(CS(C)(=O)=O)CC1 1706867922 HSRDLXWDURLAGW-HOTGVXAUSA-N 499.663 0.516 0 10 JCAE Cc1ncsc1CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(NS(C)(=O)=O)CC1 1707001114 DHXOOALDIFIGDE-ZDUSSCGKSA-N 491.665 0.414 0 10 JCAE CCN1CCN([C@@H](C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)Cc2cnn(C)c2)CC1 1710263762 BYHSXZUFVBRCNG-DLBZAZTESA-N 467.644 0.284 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(NS(=O)(=O)CC)CC3)n2C[C@]2(O)CCSC2)CCOC1 1710459201 FUMQTQJURWSFKW-UXHICEINSA-N 489.664 0.706 0 10 JCAE COC(C)(C)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(S(=O)(=O)Cc2ccon2)CC1 1711487520 DYZZSXRDCWNHJP-HNNXBMFYSA-N 467.552 0.294 0 10 JCAE CO[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc([C@@H](C)O)cc2)C[C@H]1OC 1712680105 FAKXXLJGRRFNDV-DTDBQYNISA-N 453.565 0.840 0 10 JCAE CS(=O)(=O)NC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2cccc(CO)c2)CC1 1712707871 ICBCCGCTVYNERX-KRWDZBQOSA-N 483.616 0.239 0 10 JCAE O=S1(=O)CC[C@@H](c2nnc(N3CCN(CC(F)(F)F)CC3)n2C[C@H]2CCCCS2(=O)=O)C1 1712923771 GQVMITRKHODUNN-HUUCEWRRSA-N 499.581 0.832 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(CCC(C)(C)C)CC2)n1CC(=O)NCC(F)F 1723952903 AGPYHZUJBDGGCG-CQSZACIVSA-N 479.598 0.828 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc(CN2CCCC2=O)n1C[C@@H](N1CCOCC1)C(F)(F)F 1726447459 BIKQCVYVFDZOLA-LSDHHAIUSA-N 473.500 0.331 0 10 JCAE CC[C@H](C)NC(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1727099016 GCCZDSYZTWERMV-ZWKOTPCHSA-N 463.583 0.661 0 10 JCAE CCC(CC)(Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(OCC(N)=O)CC1)OC 1727147251 CYFGYQHPRGKYKQ-HNNXBMFYSA-N 457.597 0.856 0 10 JCAE CCN(CCCn1c(-c2cnccn2)nnc1N1CC[C@H](N2CCCC2=O)C1)S(C)(=O)=O 1728495076 HMJQRCGHZVDRPE-INIZCTEOSA-N 462.580 0.608 0 10 JCAE CCn1nc(-c2nnc(N3CCN(C(C)C)CC3)n2CCNS(C)(=O)=O)c2ccccc2c1=O 1728641735 GSGUNZUBBZCPCP-UHFFFAOYSA-N 488.618 0.755 0 10 JCAE COc1ccccc1-c1nnc(N2CCN(C(=O)N3CCCC3)CC2)n1CCNS(C)(=O)=O 1730272240 HDPDLKXBFWCPFG-UHFFFAOYSA-N 477.591 0.841 0 10 JCAE COCC(=O)NC1CCN(c2nnc(-c3ccccc3OC)n2CCNS(C)(=O)=O)CC1 1730421037 IAWKSKDKDYFIGB-UHFFFAOYSA-N 466.564 0.234 0 10 JCAE COC[C@@H]1CN(c2nnc(COc3cccc(C)c3)n2CCNS(C)(=O)=O)C[C@H](C)O1 1730606869 BKKQYYKQSOORMG-WMZOPIPTSA-N 453.565 0.955 0 10 JCAE COCCN1CCN(c2nnc(CN3CCCC3=O)n2CCN2CCSCC2)C[C@@H]1C 1730799974 GOUUXACOQFGVEN-SFHVURJKSA-N 451.641 0.606 0 10 JCAE CSC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@H](C(N)=O)C2)CCC1 1731063892 GCBZKUVHPKJCAA-HUUCEWRRSA-N 472.637 0.598 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2cccc(NC(C)=O)c2)CCO1 1741106499 AGVIQWFLPLRSEO-OALUTQOASA-N 455.519 0.577 0 10 JCAE CC(C)CN1CCC[C@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)N(C)C[C@@H]3C2)C1 1741554710 HZBGUUCVPQFXCV-CEXWTWQISA-N 496.682 0.812 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN3C(=O)N(C)C[C@H]3C2)n1CC1(S(C)(=O)=O)CCCC1 1741677763 BLGJYCHLWPNQAM-HNNXBMFYSA-N 467.596 0.330 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](C(=O)NC3CC3)C2)n1CCN1CCOC[C@H]1C 1741930697 HSGCUYMBFGJGPE-IXDOHACOSA-N 483.639 0.104 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc([C@H]2CCS(=O)(=O)C2)n1CCn1cc(Br)cn1 1743204886 DRENLXKFNSYEEZ-STQMWFEESA-N 486.396 0.506 0 10 JCAE CCO[C@@]1(c2nnc(N3CCO[C@@H](C(=O)NC)C3)n2Cc2cccc(C(N)=O)c2)CCOC1 1746733402 GWUPCPMAZJMQBE-VGSWGCGISA-N 458.519 0.029 0 10 JCAE CO[C@@]1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(c3ccc(C)cc3)C(=O)C2)CCOC1 1748492916 CRXDOXYIZPZQRT-HTAPYJJXSA-N 492.602 0.855 0 10 JCAE COCCc1noc(CN(C)c2nnc(-c3ccc[nH]3)n2CCN2CCCS2(=O)=O)n1 1749632626 FQYKUAJGUOMVBU-UHFFFAOYSA-N 450.525 0.517 0 10 JCAE COCCN(C)CCn1c(C(=O)Nc2ccccn2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1749773679 DIVIOLRZMCGXFK-OAHLLOKOSA-N 451.553 0.127 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(CC(C)C)n3CCCNS(C)(=O)=O)C[C@@H]2C)CC1 1749885972 XDVWAOJKRJPCML-HKUYNNGSSA-N 469.656 0.405 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(Cc2ccccc2F)n1C[C@]1(O)CCS(=O)(=O)C1 1750098804 HGVTWJYNAUCZLI-STXHMFSFSA-N 488.607 0.815 0 10 JCAE CO[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)Cc2cccc(F)c2)C1 1750181784 FAJPPWGCCRHMKE-AEFFLSMTSA-N 465.551 0.903 0 10 JCAE CS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)c2ccco2)CC1 1750206232 ACQFLONBXOSNGB-UHFFFAOYSA-N 450.521 0.001 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1C[C@H](C(C)C)N1CCCC1 1750967422 GAMMKAHUBDUFDC-LJQANCHMSA-N 462.643 0.747 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@@H]2CCCCO2)nnc1N(C)[C@H](C)CS(C)(=O)=O 1751004410 AUVZGBMFXCWBRG-CABCVRRESA-N 451.615 0.717 0 10 JCAE C[C@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)NCc2ccccc2)CC1)N(C)C 1751121042 AOZRMGWOESRFEI-HXUWFJFHSA-N 482.633 0.903 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(CC(C)C)n3CCCNS(C)(=O)=O)C[C@H]2C)CC1 1760602567 MYTCSAVSEDKPIY-QUCCMNQESA-N 483.683 0.795 0 10 JCAE CC(C)c1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1C[C@H]1CCCN1S(C)(=O)=O 1760928580 HMIOLLMQYJBRIX-MSOLQXFVSA-N 467.640 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CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCCc3cnn(C)n3)C[C@H]2C)CC1 1596267715 LECVXKNAWFWUNW-YLJYHZDGSA-N 486.625 0.166 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)CCN(C)c2ccccc2)n1C[C@]1(O)CCS(=O)(=O)C1 1608280576 AFZLLUDRQJGGET-OAQYLSRUSA-N 464.592 0.539 0 10 JCAE CCc1nnc(N2CCN(S(=O)(=O)Cc3ccon3)CC2)n1CCS(=O)(=O)CC1CC1 1614037258 FOGYXSNNAQYPMM-UHFFFAOYSA-N 472.593 0.305 0 10 JCAE C[C@@H]1NC(=O)C[C@H](C(=O)NCCc2cnccn2)NC(=O)c2ccccc2OC[C@@H]2CCCN2C1=O 1615078914 WZPALGLLJWSKGY-XKGZKEIXSA-N 494.552 0.212 0 10 JCAE NC(=O)CC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2cc(Cl)ccc2OCCNC1=O 1615124318 SOFAZGHNJYIIOL-QZTJIDSGSA-N 488.928 0.646 0 10 JCAE CC(C)[C@@H]1NC(=O)C[C@H](C(=O)NCCCCN(C)C)NC(=O)c2ccccc2OCCCNC1=O 1615133081 CFOVXGIQEZRBQE-KNQAVFIVSA-N 489.617 0.673 0 10 JCAE O=C(NC[C@@H]1O[C@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O)Nc1ccccc1 1616172792 FGKZSXUSHCDQNM-JZZBYWGLSA-N 455.515 0.431 0 10 JCAE CCO[C@]1(c2nnc(N3CCNC(=O)C3)n2C[C@H](N2CCOCC2)C(F)(F)F)CCOC1 1616257788 CBKQMPSTNHLYLM-KBXCAEBGSA-N 462.473 0.130 0 10 JCAE CCO[C@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(S(C)(=O)=O)CCC2)C1 1616584516 GXVWDHWLYAYGED-GJZGRUSLSA-N 463.626 0.861 0 10 JCAE CCS(=O)(=O)CCn1c(Cc2ccccc2F)nnc1N1CCC(NS(C)(=O)=O)CC1 1617325083 FZPSERCOUHYVPC-UHFFFAOYSA-N 473.596 0.961 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCOC[C@@H]2OC)CC1 1617338478 CEJVFXCJRMTZLZ-SZMVWBNQSA-N 484.623 0.531 0 10 JCAE CN(CCn1cccn1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@H]1CCCCO1 1618291252 BURWSUPDGIRQLR-QZTJIDSGSA-N 467.596 0.903 0 10 JCAE COC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCc3ccccc32)CC1 1618892449 BGKKZYFDQRQNQP-QVKFZJNVSA-N 478.575 0.611 0 10 JCAE COc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCOC[C@H]2C)c(OC)c1 1619284108 AHDPURGFABITOI-BEFAXECRSA-N 481.575 0.902 0 10 JCAE O=S1(=O)CCN(c2nnc(-c3cccc(Cl)c3)n2CCN2CCCS2(=O)=O)CC1 1620398959 CLDYBWKDUCBNGK-UHFFFAOYSA-N 459.981 0.869 0 10 JCAE C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NC[C@H](O)CS(=O)(=O)c1cccs1 1631271895 DPXDQTFVJNTIHJ-RYUDHWBXSA-N 450.535 0.505 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H]3Cc4cnccc4NC3=O)cc2)CC1 1643847320 LHTMDJNDJTULOY-IBGZPJMESA-N 457.512 0.228 0 10 JCAE O=C(CN1CCC[C@@H](NC2CCOCC2)C1)N1CCN(S(=O)(=O)c2ccccc2)CC1 1648203820 DNVKRIXNFCUUPO-HXUWFJFHSA-N 450.605 0.753 0 10 JCAE O=C(OCc1ccccc1)N1CCO[C@H](CS(=O)(=O)NC[C@H]2CC(=O)N(C3CC3)C2)C1 1654732486 FLDIYZRDYOZIGF-MJGOQNOKSA-N 451.545 0.954 0 10 JCAE Cc1c(S(=O)(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)sc2cccc(F)c12 1663391246 FOPVFQLBDKYLLK-UHFFFAOYSA-N 453.521 1.000 0 10 JCAE O=C(CN1CCOCC1)N1CCN(S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)CC1 1666284593 AIOCGGGQKAKXFF-UHFFFAOYSA-N 451.467 0.891 0 10 JCAE C[C@H]1CN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CCN1CC(C)(C)O 1668419307 HBJSUHUZFAZACO-INIZCTEOSA-N 454.597 0.472 0 10 JCAE CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)NCc2nc([C@H]3CCCO3)n[nH]2)CC1 1673954463 GWDUBSNAMGEJDT-MRXNPFEDSA-N 455.585 0.993 0 10 JCAE Cc1ccc(O[C@H](C)C(=O)N2CCN(C(=O)N[C@H]3CCN(S(C)(=O)=O)C3)CC2)c(C)c1 1674090282 BMYITJAGOMPOLO-MSOLQXFVSA-N 452.577 0.958 0 10 JCAE CC(=O)N1CCN(CCOc2ccc(CCNC(=O)N[C@@H]3CC(=O)N(C4CC4)C3)cc2)CC1 1676868890 AOVZGFBFMWOHQG-HXUWFJFHSA-N 457.575 0.835 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(C(=O)N(C)C)CCCC2)C1 1690930107 DTAAFKDYPNHVRU-SJLPKXTDSA-N 497.666 0.889 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(CN2CCCC2=O)n1CC(C)(C)N1CCOCC1 1691024378 GVWQWUZQICDOBV-IAGOWNOFSA-N 470.640 0.769 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(Cc2cccnc2)nnc1N1CCN(C2CCOCC2)CC1 1692572608 DMCQNMRJJLJEST-UHFFFAOYSA-N 477.635 0.893 0 10 JCAE C[C@H]1CN(CCCn2c(Cc3ccccn3)nnc2N2CCN(S(C)(=O)=O)CC2)C[C@@H](C)O1 1693843484 HURABZXBELGANQ-KDURUIRLSA-N 477.635 0.845 0 10 JCAE CCN(CC)C(=O)CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1695589511 GUCNDFARQCFHJE-ROUUACIJSA-N 475.594 0.705 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@H]3CCCCO3)n2CCN2CCOC[C@@H]2C)C1 1695948551 AEFYFZVNXRLCML-RCCFBDPRSA-N 456.613 0.758 0 10 JCAE CCO[C@]1(c2nnc(N3C[C@@H](C)O[C@@H](COC)C3)n2CC2CCS(=O)(=O)CC2)CCOC1 1696044258 DJHHHFHZXSCTBC-HGHGUNKESA-N 472.608 0.995 0 10 JCAE CCOc1ccccc1OCc1nnc(N2CCO[C@H](C(=O)NC)C2)n1C[C@H]1CCS(=O)(=O)C1 1696174738 FWJLLQJFZSHVHT-APWZRJJASA-N 493.586 0.642 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(-c2ccc3c(c2)OCCO3)n1C[C@]1(O)CCSC1 1696824534 COGRBNSJFMRDLX-LJQANCHMSA-N 469.589 0.570 0 10 JCAE CO[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCC(O)CC2)C1 1697658270 FMCWWSBJCJMBFN-RTBURBONSA-N 486.639 0.073 0 10 JCAE CC(=O)N1CCC(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)[C@H](C)CS(C)(=O)=O)CC1 1705967331 DICHTPVJALUVRS-ZIAGYGMSSA-N 478.641 0.016 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3ccccc3Br)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1705989768 BUBGGTKSPKLFJP-IBGZPJMESA-N 498.403 0.926 0 10 JCAE CC(=O)Nc1cccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)OC[C@H]3C2)c1 1706011505 AYMAHRVMZUBSIV-CXAGYDPISA-N 477.547 0.536 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H]1CN(c2nnc(-c3cnccn3)n2CC(=O)NCC(F)F)CCO1 1706169775 AJCYJKGDEOMCLM-CYBMUJFWSA-N 482.492 0.846 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(N3CCNC3=O)CC2)n1CCOc1ccccc1 1706871891 HKXHJVVTJBEKOS-MRXNPFEDSA-N 477.591 0.961 0 10 JCAE Cc1nccn1CCn1c(C(=O)N2CCCC2)nnc1N1CCC[C@H](CN(C)S(C)(=O)=O)C1 1707788221 DEXRJNOCIKRXMB-GOSISDBHSA-N 478.623 0.827 0 10 JCAE CC[C@@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@]2(O)CCS(=O)(=O)C2)C[C@@H](C)O1 1709312481 DSOWDKVZWBTRLV-SXGZJXTBSA-N 464.548 0.479 0 10 JCAE CCN(C)C(=O)Cn1c(Cc2cccnc2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1709906888 GNRGZTCGFJYPBZ-LJQANCHMSA-N 454.579 0.485 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)Cc2cnn(C)c2)CC1 1710263773 BYHSXZUFVBRCNG-SJORKVTESA-N 467.644 0.284 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1ccc(OC)cc1F 1711298165 DTOIOBMFHMMPIB-OLZOCXBDSA-N 456.544 0.903 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(Cc2cccc(F)c2)C(=O)C1 1711417100 FBXGJLSRJKMHLI-UHFFFAOYSA-N 493.565 0.051 0 10 JCAE COc1ccc(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)CC(=O)N2CCOCC2)cc1 1711815238 GCWUYEXPBXADKA-GOSISDBHSA-N 477.587 0.727 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@H](C(N)=O)C3)n2Cc2cc(F)ccc2F)C1 1712705722 BQAHQXOZPLIPLH-BLLLJJGKSA-N 470.502 0.249 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C)n3CCNS(=O)(=O)c3ccccc3)C[C@H]2C)CC1 1722799176 PYMKHILKSDFWQZ-UTKZUKDTSA-N 475.619 0.554 0 10 JCAE CC(C)c1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1CC1(CS(C)(=O)=O)CC1 1723181967 BKIGIWQPQAQUEQ-UHFFFAOYSA-N 452.625 0.971 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@@H](N3CCCC3=O)C2)n1C[C@H]1CCCCS1(=O)=O 1723599650 GYRXQULRCYPFEH-IAGOWNOFSA-N 466.608 0.975 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1C[C@@H](c1ccco1)N(C)C 1723615156 ANAMFHVYKDYWAY-KRWDZBQOSA-N 460.583 0.522 0 10 JCAE CC(C)N(C)C(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)N(C)C)CC1 1723848771 CGBQGZWBXHPDBP-MJGOQNOKSA-N 499.682 0.644 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)c1nccs1 1723850340 GNKFOOHHLZKTJL-ILXRZTDVSA-N 483.620 0.538 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc(C(=O)N2CCCC2)n1CCN1CCOC(C)(C)C1 1723885311 FCMVITSTLFYDGY-MRXNPFEDSA-N 456.613 0.494 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H]([C@@H]3CCCO3)C2)n1CC1(N(C)C)CCC1 1723956545 DFKVIMMVNKVZQY-ULQDDVLXSA-N 456.613 0.757 0 10 JCAE CCOc1ccc(CN2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CC(=O)N(C)C)CC2)cc1 1728867391 BEGPFLDQZBEHGJ-QGZVFWFLSA-N 493.634 0.697 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@]1(N(C)C)CCSC1 1729199800 IAZBMLACYVDVTK-YJBOKZPZSA-N 479.694 0.488 0 10 JCAE CNC(=O)c1cccc(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@@H](C(=O)NC)C2)c1 1729651631 CWPJEHXVNFSNNX-RTBURBONSA-N 488.614 0.745 0 10 JCAE COc1ccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)cn1 1730161559 ALLUDZWDPDWMHP-NVXWUHKLSA-N 498.631 0.398 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(OC)c(F)c2)CCO1 1730588114 AHWFTBIKKASLOR-HIFRSBDPSA-N 457.528 0.936 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(-c4ccccn4)n3CCNS(C)(=O)=O)C[C@H]2C)CC1 1741039649 SJQZGFBWLAKDBB-YLJYHZDGSA-N 490.634 0.268 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCOC[C@H]2CCOC2)CC1 1741041613 IMNOKHQOCDMVLF-DOTOQJQBSA-N 458.585 0.000 0 10 JCAE CC(C)N1CCC[C@H](Cn2c(CN3CCCC3=O)nnc2N2CCCN(S(C)(=O)=O)CC2)C1 1741624857 FGDYBQNUZCTLCA-IBGZPJMESA-N 481.667 0.993 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1CC1(S(C)(=O)=O)CCCC1 1741672958 HFDJLMKWYWLQPL-QGZVFWFLSA-N 496.634 0.601 0 10 JCAE Cc1cc(C)n(Cc2nnc(N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O)n2CC2(O)CCOCC2)n1 1742677879 DULKLPSGHWJEFK-DLBZAZTESA-N 454.597 0.939 0 10 JCAE CCCNC(=O)[C@H]1CCCN(c2nnc(COCC)n2C[C@H]2CCCN2S(C)(=O)=O)C1 1745769247 GGNHQHYENJRMMV-DLBZAZTESA-N 456.613 0.981 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccccc2)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1748293236 DNGHSGJNBXTPBI-UHFFFAOYSA-N 470.559 0.315 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCN(C)C(C)(C)C2)C1 1749785282 BNBRYJQBNPBASP-HKUYNNGSSA-N 498.698 0.219 0 10 JCAE 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0.800 0 10 JCAE CC[C@H](NC(=O)N1CCN(S(=O)(=O)N(C)C)CC1)[C@@H]1CN(Cc2ccccc2)CCO1 1632833449 HZGLFQQBUPXXIV-PMACEKPBSA-N 453.609 0.800 0 10 JCAE CCCS(=O)(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)CC(=O)N(C)C)cc2)CC1 1635356283 FHONXAIRFWOCKK-UHFFFAOYSA-N 459.590 0.483 0 10 JCAE CC(C)(C)OC(=O)NCC[C@H](NC(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)C(F)F 1636144469 BNDGPXXGIWCEOY-AGIUHOORSA-N 453.508 0.687 0 10 JCAE CN1CCN(C2CCN(C(=O)Cn3cnc4c(c(Br)nn4C)c3=O)CC2)CC1 1643818154 DNLFGVRWZYVORI-UHFFFAOYSA-N 452.357 0.131 0 10 JCAE C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN1CCC(C(=O)NCCN(C)C)CC1 1646019397 ASUUILMDLRLDMG-OAHLLOKOSA-N 451.593 0.001 0 10 JCAE COc1ccccc1-c1nnc(N(C)[C@@H]2CCS(=O)(=O)C2)n1CC1(O)CCS(=O)(=O)CC1 1649680275 BCUPJAWLACWDSB-OAHLLOKOSA-N 484.600 0.517 0 10 JCAE O=C1Nc2ccc(Br)cc2CC[C@@H]1N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 1657735364 HZHNEEQYOXNBIG-BBWFWOEESA-N 458.378 0.790 0 10 JCAE CC(=O)N1CCN(C(=O)CCNC(=O)Nc2cccc(CN3CCCS3(=O)=O)c2)CC1 1671599545 IEXFTUXNOKMBBT-UHFFFAOYSA-N 451.549 0.424 0 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459.576 0.982 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc(Cn3nc(C)cc3C)n2CCS(C)(=O)=O)CC1 1695486029 FPMZRUWDASXLTM-UHFFFAOYSA-N 487.652 0.483 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCc2ccc(F)cc2)CC1 1695927575 CPWSEJHCNSOKBO-INIZCTEOSA-N 481.598 0.528 0 10 JCAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1cccc2c1OCO2 1696459648 AXHHUEPPYDYLRA-UONOGXRCSA-N 487.604 0.925 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc(Cn2nc(C)cc2C)n1CC1CCS(=O)(=O)CC1 1696474371 FTOTZPCPVNOBPR-UHFFFAOYSA-N 472.637 0.835 0 10 JCAE CN(c1nnc(Cn2ccc3ccccc32)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1696646403 DNDKSFBIEGTTLX-MRXNPFEDSA-N 451.574 0.949 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)N2CCC[C@@H](C)C2)C1 1696916821 BTEIMJIRCRUVRY-MXTNKPTQSA-N 469.656 0.971 0 10 JCAE CNC(=O)CCn1c(-c2cccn2C)nnc1N1CCN([C@H](C(N)=O)c2ccccc2)CC1 1697001451 FURXORIUUMDXBF-FQEVSTJZSA-N 450.547 0.768 0 10 JCAE COC[C@@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2Cc3ccccc3C2)CC1)OC 1697752277 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CC[C@@H]1C(=O)NCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(COC)cc1 1744762474 BSFXXKWPCWSUAD-RTBURBONSA-N 492.602 0.521 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCCOC2)CC1 1745855183 CVDRHLBSDQBFDO-NVXWUHKLSA-N 454.597 0.954 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@@H]3CCCCO3)n2CCN2CCCS2(=O)=O)C1 1746538358 GPPYPMPGZQQGQU-HOTGVXAUSA-N 476.625 0.073 0 10 JCAE CN(C)C(=O)CCn1c(-c2cnccn2)nnc1N1CCN(C(=O)c2ccc(O)cc2)CC1 1747534696 HBDSGWGDASCBKW-UHFFFAOYSA-N 450.503 0.881 0 10 JCAE CNC(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(OC[C@H]2CCCCO2)CC1 1748275641 HAZPLMJZAWYOMA-FUHWJXTLSA-N 469.608 0.871 0 10 JCAE COCC(=O)N1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)Nc2ccc(F)cc2)CC1 1749246104 DSYSNMHIHOQHLA-MRXNPFEDSA-N 459.482 0.302 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCCS2(=O)=O)C1 1749797579 CDUYVRGXYQECCL-KURKYZTESA-N 487.648 0.452 0 10 JCAE COCCN1CCN(c2nnc(CCc3ccccc3)n2CC2(S(C)(=O)=O)CC2)CC1=O 1749900225 FOZUVYQWUHGVBA-UHFFFAOYSA-N 461.588 0.936 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC3(CCOCC3)C2)n1C[C@H]1CCCCS1(=O)=O 1751217091 GJFCTBKMJXAXAI-HZPDHXFCSA-N 475.637 0.863 0 10 JCAE CC1(C)CN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC(C)(C)O1 1751296002 BNMGNYLXVSJOIA-LSDHHAIUSA-N 454.597 0.905 0 10 JCAE Cc1nc(CCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS(=O)CC2)cs1 1751789459 BJEGNURIKXGKSG-OAHLLOKOSA-N 474.634 0.187 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCO[C@H]([C@@H]4CCCO4)C3)n2CCS(=O)(=O)NC(C)C)n1 1751853982 ABTLOPJYJAQHGG-OALUTQOASA-N 481.623 0.852 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2C[C@@H](C)O[C@@]3(CCOC3)C2)n1C[C@H]1CCCCS1(=O)=O 1752295805 CZKYOSDFQUPNEK-OLMMMNRUSA-N 491.636 0.240 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(=O)N4CCCC4)n3CCC(=O)N(C)C)C[C@H]2C)CC1 1760601877 HGODIYFYYPLBMW-UYAOXDASSA-N 488.637 0.371 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@H](C(N)=O)C2)n1C[C@@H](c1cccs1)N1CCOCC1 1761211862 AJVCQFUAEMJLLE-HOTGVXAUSA-N 461.592 0.863 0 10 JCAE CCC[C@H]1CN(c2nnc(CN3CCCC3=O)n2CCS(=O)(=O)N2CCSCC2)CCO1 1763973226 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455.544 0.906 0 10 JCAE O=C1CCCN1CCCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1=O 1872963547 LKXFKNVPJVUXJT-KRWDZBQOSA-N 480.562 0.520 0 10 JCAE O=C(CN1CCN(C(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccccc34)C2)CC1)N1CCOCC1 1873016443 PRCVZAFZYKZCTA-FQEVSTJZSA-N 467.570 0.562 0 10 JCAE COCCn1c(C(=O)N2CCOCC2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875225841 KNGXEPICCBZBRK-UHFFFAOYSA-N 474.543 0.810 0 10 JCAE COc1nc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc(N(C)C)n1 1889957940 FDNAPEQKLFYBOR-CYBMUJFWSA-N 452.512 0.802 0 10 JCAE COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCN(c2ccc(N3CCN(C)CC3)nn2)CC1 1890323097 LVPHHZHHWAEBPU-UHFFFAOYSA-N 490.568 0.745 0 10 JCAE CCCn1c(C(=O)NCc2nc(C)cc(N3CCOCC3)n2)cc2c(=O)n(C)c(=O)n(C)c21 1890352087 WELBPANJMKOSTF-UHFFFAOYSA-N 455.519 0.314 0 10 JCAE O=C(COc1ccc(-n2cnnn2)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1 1890932055 SIMHLAVTOVQGEX-UHFFFAOYSA-N 451.491 0.017 0 10 JCAE Cc1cccc(CN2CCN(S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2=O)c1 1891191443 DWVQVJZVTLBWAZ-UHFFFAOYSA-N 456.524 0.579 0 10 JCAE CCOc1ccc(-n2nnnc2CN2CCN(C(=O)Cn3cnc(C4CC4)cc3=O)CC2)cc1 1891601705 GQRMIPICJJNDEY-UHFFFAOYSA-N 464.530 0.840 0 10 JCAE Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CCC(=O)N1CCC(C(=O)N2CCOCC2)CC1 1891616859 BJQWHFSDPLQKEY-LJQANCHMSA-N 466.604 0.890 0 10 JCAE COc1ccc2c(=O)n(CC3CCN(S(=O)(=O)c4c(C)n(C)c(=O)n(C)c4=O)CC3)cnc2c1 1892200420 UAWATPOWNYLRAE-UHFFFAOYSA-N 489.554 0.212 0 10 JCAE Cn1nnc(Br)c1S(=O)(=O)N1CCN(Cc2ccccc2)[C@H](C(N)=S)C1 1914884919 PZUHHSLVJCKNOA-LBPRGKRZSA-N 459.395 0.739 0 10 JCAE COC(=O)CN(C)S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 1999240389 XSRYPQWDQYOWSJ-UHFFFAOYSA-N 468.573 0.687 0 10 JCAE NCC1CN(CC(=O)Nc2c(I)ncnc2I)C1 2057386700 GMJZWDRBOXPMHY-UHFFFAOYSA-N 473.056 0.515 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@@](O)(C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)[C@@H](O)C1 2076820867 LMQOOWLGMRAQPH-FQEHYLHMSA-N 459.540 0.206 0 10 JCAE CC(C)(C)OC(=O)NCCc1nc(NC(=O)[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)n[nH]1 2080689465 MHKDKDZPFRWJAH-KGYLQXTDSA-N 456.500 0.152 0 10 JCAE CC(C)(C)OC(=O)NC1CC(O)(C(=O)N2CCC(=O)NCCN(C(=O)OC(C)(C)C)CC2)C1 2136258623 KQAIPGNTSMCISN-UHFFFAOYSA-N 470.567 0.990 0 10 JCAE Cn1ncc(C2OCCO2)c1S(=O)(=O)NCCn1cc(I)cn1 2153507440 OJYOOHYOVSVRPB-UHFFFAOYSA-N 453.262 0.245 0 10 JCAE CC(C)(C)OC(=O)NCc1cc(O)nc(CNC(=O)[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)n1 2200908110 VSPVSEYJLULCKI-VBNZEHGJSA-N 483.522 0.164 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)N1C[C@@H]2C[C@@H](C1)[C@@H](CO)[C@@H]2NC(=O)OC(C)(C)C 2230858536 KSHZYXYAWVRGDA-DEQQHWRFSA-N 470.567 0.735 0 10 JCAE CN(CC(=O)O)S(=O)(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2250351076 ZSPMHNKDRDBQPG-UHFFFAOYSA-N 466.557 0.694 0 10 JCAE CS(=O)(=O)[C@@H]1CSCCN1S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2270513148 CFMIIYIZFIEMQK-ZIAGYGMSSA-N 466.559 0.115 0 10 JCAE CCCS(=O)(=O)CCNS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC 2270525961 INFWIOWNYXJAMW-HNNXBMFYSA-N 450.535 0.199 0 10 JCAE COC(=O)[C@H](CS(=O)(=O)N(C)[C@H]1CS(=O)(=O)C1(C)C)NC(=O)OCc1ccccc1 2286037232 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COC(=O)[C@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)c1cccs1 25428973 MQVKBMZXGQEXGX-GOEBONIOSA-N 465.553 0.941 0 10 JCAE biogenic Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)n(C)c1=O 36687545 WOYORSHUPZPNLC-UHFFFAOYSA-N 457.491 0.531 0 10 JCAE O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1cccc(OC(=O)NC[C@H]2CCS(=O)(=O)C2)c1 40166983 JYWZHVMYVMMQBR-ZIAGYGMSSA-N 459.546 0.766 0 10 JCAE C[C@@H]1C/C=C2\SC[C@@H](NC(=O)c3coc(n3)C[C@@H](O)C[C@H](O)/C=C\C=C/CNC2=O)C(=O)O1 102268162 UXWOXTQWVMFRSE-CPEQWFEASA-N 477.539 0.622 0 10 JCAE CC(C)NC(=O)N[C@@H]1C[C@H]2C(=O)NC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)N2C1 209524288 PICGOHFQADWCBG-QYZOEREBSA-N 457.579 0.159 0 10 JCAE CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 256014608 YWWPFLBIDPYGOS-OKZBNKHCSA-N 453.561 0.903 0 10 JCAE Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(c3ccc(C(N)=O)cc3)C(=O)[C@@H]21 504727856 PVHFXTHSKZOUDZ-QRESIZLLSA-N 481.896 0.548 0 10 JCAE biogenic 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HBSGAKOTKPRKSF-CQSZACIVSA-N 456.494 0.670 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc(Cc3ccncc3)n2CC(=O)N(C)CC)CC1 1694223749 HIBNAMMPICWOGK-GOSISDBHSA-N 456.595 0.779 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(CCOC)CC2)C1 1695948675 AHLBIFMNRCAGMV-HOTGVXAUSA-N 475.637 0.515 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@H](C(=O)NC)C3)n2C[C@@H](C)CN2CCOCC2)CCOC1 1696060299 DCJNBKXJKPLGNI-SFYKDHMMSA-N 464.611 0.861 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(-c3ccccn3)n2CCCN2CCC[C@H]2C(=O)N(C)C)CC1 1696592102 BRFZREKMIKWAIW-NRFANRHFSA-N 497.648 0.493 0 10 JCAE CN(Cc1ccccn1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)(C)C 1696702660 FVILPACLNFTYBA-KRWDZBQOSA-N 479.607 0.947 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(F)c(Cl)c2)CCO1 1696970953 HBZZPAXMHQXPNA-CZUORRHYSA-N 471.942 0.972 0 10 JCAE CO[C@H](C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](Cc2cnn(C)c2)C1 1697119347 HCFYVPRTWIJAHA-JFIYKMOQSA-N 467.596 0.448 0 10 JCAE CO[C@]1(Cn2c(-c3cc(Br)c[nH]3)nnc2N2CCN(S(C)(=O)=O)CC2)CCOC1 1697226351 HZGQJDOFXAUXLC-KRWDZBQOSA-N 489.396 0.923 0 10 JCAE COC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)[C@H](C)CS(C)(=O)=O)CCCC1 1697232692 BAXQIKHBGFCTIF-CVEARBPZSA-N 493.652 0.440 0 10 JCAE COCC(=O)NC1CCN(c2nnc(-c3ccccn3)n2CC2(C(N)=O)CCOCC2)CC1 1697714579 AQNLZBDEWUKGGT-UHFFFAOYSA-N 457.535 0.354 0 10 JCAE COCC[C@](C)(O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H](C)O[C@]2(CCOC2)C1 1697929086 DJHVLBTYSLFUJC-YAJHFMINSA-N 458.581 0.352 0 10 JCAE CS(=O)(=O)[C@H]1CCCCN(c2nnc(-c3ccc[nH]3)n2C[C@H]2CCN(S(C)(=O)=O)C2)C1 1698294247 DNTCJGWGWPTHMI-HOTGVXAUSA-N 470.621 0.958 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCN3CCC[C@H]3C)C[C@H]2C)CC1 1706000822 NQAAAPPZEFUTAT-SFHLNBCPSA-N 474.654 0.889 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](C(=O)NC3CC3)C2)n1C[C@@]1(N(C)C)CCSC1 1706876176 FAIBKZJIXGZTSM-MRUHUIDDSA-N 499.707 0.821 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN([C@@H](C)C(F)(F)F)CC2)n1CCCN1CCOC1=O 1706885796 FHDDIVLJAYDOQJ-KBPBESRZSA-N 497.544 0.803 0 10 JCAE Cc1nc(C[C@@H]2CCCN(c3nnc([C@H]4CCC(=O)N4)n3CCS(=O)(=O)N(C)C)C2)no1 1707764786 BIJULXSZJIFYGT-LSDHHAIUSA-N 466.568 0.271 0 10 JCAE CCc1nnc(N2CCN(CC(=O)N3CCCCCC3)CC2)n1C[C@@H]1CCS(=O)(=O)C1 1709144952 HTCVCSZHQIEIAS-SFHVURJKSA-N 452.625 0.800 0 10 JCAE CCCNC(=O)[C@@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2CCCS(C)(=O)=O)C1 1709808533 IELLABPQYKQHRV-MRXNPFEDSA-N 454.597 0.691 0 10 JCAE CCN(C)C(=O)Cn1c(-c2ccc(OC)c(OC)c2)nnc1N1CCN(CC(=O)N(C)C)CC1 1709901494 HTONCVMRODZKIC-UHFFFAOYSA-N 473.578 0.651 0 10 JCAE CCN(Cc1cnn(C)c1)c1nnc([C@@H]2CCC(=O)N2)n1CCS(=O)(=O)N1CCSCC1 1710096390 GUJPFDINBISCRC-INIZCTEOSA-N 482.636 0.368 0 10 JCAE CCOC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCOC[C@@H]2OC)CC1 1710358004 ARRKDQDDIHGGEG-IRXDYDNUSA-N 450.540 0.844 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1CCCN1CCN(CC)CC1 1710726378 AZAYCAFSMUFRQJ-NRFANRHFSA-N 476.670 0.585 0 10 JCAE COC[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(O)CCOCC2)C1 1712269705 GMAZWSVVYQEANB-SJORKVTESA-N 473.596 0.015 0 10 JCAE C[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CC[S@](=O)C(C)(C)C)CCN1S(C)(=O)=O 1712844529 DCRIPKZPKHYMKP-JGVYIQDASA-N 474.653 0.531 0 10 JCAE O=C(NCC(F)(F)F)[C@@H]1CCN(c2nnc([C@H]3CCOC3)n2CC2(O)CCS(=O)(=O)CC2)C1 1712908784 CLBLNDYJRNSPGL-KGLIPLIRSA-N 495.524 0.227 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1CCC1(O)CCC1 1723946868 BTWZYTGBBDAWNT-HOTGVXAUSA-N 470.596 0.021 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cccc(O)c3)CC2)n1C[C@H](C)N1CCOCC1 1723951996 GJSLRDDSYXBBBG-ROUUACIJSA-N 493.634 0.641 0 10 JCAE C[C@]1(c2ccccc2)CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)CCO1 1724039242 DXYPACWVNKVUFB-OXJNMPFZSA-N 483.616 0.481 0 10 JCAE CC1CCN(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(c3cnn(C)c3)C(=O)C2)CC1 1726630441 BDMGXJDFDJUPNK-KRWDZBQOSA-N 493.638 0.207 0 10 JCAE C[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(O)CCS(=O)(=O)CC2)C[C@@H](C)S1 1726651810 AUSUHDAPOQUKBU-MJBXVCDLSA-N 481.666 0.158 0 10 JCAE CC[C@@H](C)c1nnc(N2CCN(C(=O)[C@H]3CCCN3C)CC2)n1CC1(O)CCS(=O)(=O)CC1 1726994480 GDUHPLUHDWHDDM-QZTJIDSGSA-N 482.651 0.474 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(NC(=O)COC)CC3)n2Cc2ccc(C(N)=O)cc2)CCOC1 1728793956 AEAIDPJOEYXOAI-DEOSSOPVSA-N 486.573 0.809 0 10 JCAE CS(=O)(=O)N1CCN(c2nnc(CN3CCCC3=O)n2CC2(O)CCCCCC2)CC1 1731012271 DQHHNHIPZFKRSM-UHFFFAOYSA-N 454.597 0.567 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC[C@H](C(N)=O)C3)n2C[C@@H]2CCSC2)C1 1731013227 AJRXDCZWOLGYIG-SOUVJXGZSA-N 458.610 0.066 0 10 JCAE CS(=O)(=O)NCCn1c(-c2ccc[nH]2)nnc1N1CCN(Cc2cccc(F)c2)C(=O)C1 1731018885 FNWGCEFSKBEUTF-UHFFFAOYSA-N 461.523 0.810 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(Cc4ccccn4)n3CC(=O)N(C)C)C[C@@H]2C)CC1 1741039307 NDEJVCKNADLWKL-RXVVDRJESA-N 468.606 0.731 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ncn(-c3ccccc3)n2)CC1 1741041249 DXCOZCWWTXIOFE-HNNXBMFYSA-N 473.563 0.186 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)N2CCC[C@H](C)C2)CCO1 1741103173 GOONEGBEMYTSJS-LSTDLKDCSA-N 485.655 0.350 0 10 JCAE CCC(CC)[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N(C)C[C@H]1C)N1CCOCC1 1743995862 DWWKMCIXERCDLI-HOJAQTOUSA-N 496.678 0.984 0 10 JCAE CCN(C)C(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS[C@H](C)[C@@H]1C 1745885801 ARYZXVLVODEANE-ZNMIVQPWSA-N 460.626 0.420 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2CCS(=O)(=O)CC)CC1 1746049553 FXKTWNAIDSKRRM-UHFFFAOYSA-N 457.601 0.435 0 10 JCAE CCN(CCCn1c(-c2cnn(C)c2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1)S(C)(=O)=O 1746310564 HPPVJHPTYFGRTD-MRXNPFEDSA-N 473.625 0.364 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(Cc3ccccn3)n2Cc2ccc(OC)nc2)CC1 1746514244 BSIXUFFJSULDBM-UHFFFAOYSA-N 450.547 0.974 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(Cc3ccccc3F)n2CCS(=O)(=O)NC)C1 1746540952 FECHARKUAHCCHL-OAHLLOKOSA-N 474.584 0.075 0 10 JCAE CCS(=O)(=O)C1CCN(c2nnc(-c3ccc[nH]3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1747386546 DEMYQRIBIYZTSX-SFHVURJKSA-N 457.578 0.226 0 10 JCAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(C)(C)N1CCOCC1 1747400004 GVMIBSUSPSJKER-IRXDYDNUSA-N 491.680 0.550 0 10 JCAE CNC(=O)c1cccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(CO)CC2)c1 1748159308 DUHCDGZPZRZERZ-IBGZPJMESA-N 492.602 0.228 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(COc3ccccc3F)n2CCN2CCN(C)C(C)(C)C2)CCO1 1748219239 CZGADYQBMYUOMI-FQEVSTJZSA-N 489.596 0.973 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCOC3)n2C[C@@H]2CN(CC(C)C)CCO2)CC1=O 1749890463 DANFUHMDZBZDHQ-MOPGFXCFSA-N 450.584 0.434 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CCS(=O)(=O)C(C)(C)C)C1 1749981910 AQXHPQYBMGSYIA-CVEARBPZSA-N 454.597 0.795 0 10 JCAE CC(C)Cc1nnc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1C[C@@H]1CCOC[C@@H]1C 1750754571 DVYKRLPBSNOFAT-IRXDYDNUSA-N 460.583 0.616 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](CC(N)=O)C2)n1CC1(N(C)C)CCCC1 1751218210 FLWYOLDKTUISBS-CVEARBPZSA-N 455.629 0.855 0 10 JCAE C[C@H]1OCC[C@@]12CN(c1nnc(CNC(=O)c3cccs3)n1CCNS(C)(=O)=O)CCO2 1752444995 FAXARWOSUYKZLN-AUUYWEPGSA-N 484.604 0.203 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3Cc3cccc(CO)c3)C[C@H]2C)CC1 1760623865 WLIZSJOZBOXUNV-XMSQKQJNSA-N 483.617 0.946 0 10 JCAE CC(C)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2ccn(C)n2)CC1 1761190061 CNLHEEIPZHGYNL-SFHVURJKSA-N 466.612 0.118 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1C[C@]1(O)CCC[C@@H]1C 1761232448 CPIPYHWZLPKRIJ-FDDCHVKYSA-N 461.611 0.712 0 10 JCAE CC[C@H](C)c1nnc(N2CCN(C[C@@H]3CN(C(C)C)CCO3)CC2)n1CCS(=O)(=O)NC 1761900182 HFHKISSSTCJWIL-RBUKOAKNSA-N 471.672 0.572 0 10 JCAE CC[C@@H](C)NC(=O)c1cccc(Cn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C(=O)NC)C2)c1 1762026006 FBMLQDBQYFTQFU-YLJYHZDGSA-N 497.600 0.928 0 10 JCAE C[C@@H]1COCCN1CCn1c(COc2ccccc2F)nnc1N1CCS(=O)(=O)CC1 1763232789 ICDCYTZUUZURKS-MRXNPFEDSA-N 453.540 0.952 0 10 JCAE CC[C@@H](C)NC(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1763943042 CVLFYGDPJQEBHL-LJQANCHMSA-N 488.637 0.450 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(C(=O)Cn3cnnn3)CC2)n1C[C@@H]1CCC(F)(F)C1 1764168697 FUVKOZVAQMEVOQ-OAHLLOKOSA-N 494.551 0.967 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2(O)CCO[C@@H]2C)CC1 1764884576 BLNSIYYAVAUGLE-JPYJTQIMSA-N 477.610 0.044 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(-c2ccc(OC)c(OC)c2)n1CCC(=O)N1CCOCC1 1764995092 DRQBZBSNFLCMLF-KRWDZBQOSA-N 472.546 0.926 0 10 JCAE CCOC1CC(O)(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC[C@H](CNC(C)=O)C2)C1 1766148016 FSCDSUMQTLLIIF-DFZMDVQQSA-N 472.612 0.171 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc(C(=O)NC(C)C)n1Cc1ccc(S(C)(=O)=O)cc1 1766662796 ATOMTJSGHJXTQS-UHFFFAOYSA-N 471.605 0.739 0 10 JCAE CCS(=O)(=O)CCn1c(Cc2cn3ccccc3n2)nnc1N1CCN(C(=O)NC)CC1 1766691203 DWZIMBRNBMVIDH-UHFFFAOYSA-N 460.564 0.413 0 10 JCAE CN(CCC(F)(F)F)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1767264454 FAXITTKACALSKM-OLZOCXBDSA-N 473.543 0.850 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C(=O)NC)CC3)n2CC2CCN(CCN(C)C)CC2)CCOC1 1767468784 HOJVEVWQZDFCHO-XMMPIXPASA-N 492.669 0.665 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc(C(=O)Nc3ccccn3)n2CCN2CCN(C)C(C)(C)C2)C1 1767647250 FJUVYTOUVWPTAG-GOSISDBHSA-N 483.621 0.914 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1C[C@@H]2[C@@H](C1)C2(C)C 1767843047 BGIKACWMPSYBJS-IAGOWNOFSA-N 482.632 0.837 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2c[nH]c3ccccc23)nnc1N1CCN(CC(=O)N(C)C)CC1 1767853894 HTWDNGPUMFSQGM-UHFFFAOYSA-N 488.618 0.110 0 10 JCAE CCS(=O)(=O)NCCn1c(CN2CCCC2=O)nnc1N1CCN(c2ccccc2F)CC1 1768301879 CFEHSUXVDKQZGX-UHFFFAOYSA-N 479.582 0.806 0 10 JCAE COc1cc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(C(C)=O)CC2)cc(OC)c1OC 1768307493 FHFUEBIAMAQEBX-QGZVFWFLSA-N 493.586 0.923 0 10 JCAE COC(=O)N1CCN(c2nnc(-c3nnc(O)c4ccccc34)n2CC(=O)NCC(F)F)CC1 1769485235 GPBFKFGTXNQOOO-UHFFFAOYSA-N 476.444 0.864 0 10 JCAE O=C1CCCN1Cc1nnc(N2CCS(=O)CC2)n1CCNc1nccc(C(F)(F)F)n1 1771569443 BZCTVPMZGINXFT-UHFFFAOYSA-N 472.497 0.890 0 10 JCAE C[C@@H]1CNC(=O)C2(CCNCC2)COCC=CCN(C)S(=O)(=O)c2cccc(c2)C(=O)N1 1772795119 QACIOFHBFDWDJW-QGZVFWFLSA-N 464.588 0.498 0 10 JCAE CN(C(=O)[C@@H]1CCCN1C(=O)C(F)(F)F)[C@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccccc1 1858197022 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VKLLAMGCDOAYEN-UHFFFAOYSA-N 484.582 0.659 0 10 JCAE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)cc1 611801456 RSZYZYLHYTWGFA-FQEVSTJZSA-N 497.614 0.681 0 10 JCAE C[C@@H]1Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)cc2NC1=O 728093831 VCCZGEOAVUZORQ-FPMFFAJLSA-N 450.469 0.168 0 10 JCAE O=C(N[C@@H]1CCN(CC(F)(F)F)C1=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 1221867834 DNVQBZRMGKVNQF-CYBMUJFWSA-N 458.466 0.746 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(Cc4ccncc4)n3CCC(=O)N(C)C)C[C@H]2C)CC1 1286888023 WCXXHOBTZFNIII-WIYYLYMNSA-N 468.606 0.731 0 10 JCAE CC(C)c1nnc(N2CCN(S(=O)(=O)Cc3ccon3)CC2)n1CC(=O)NCC(F)(F)F 1287222242 CUCKEUYOAVLBHA-UHFFFAOYSA-N 479.485 0.720 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2C[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C2)n1C[C@H]1COCCO1 1288805263 AZJVNANZODBDFV-VGWMRTNUSA-N 488.611 0.653 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(Cn3cncn3)CC2)n1CCN(C)CC(F)(F)F 1288815927 BAWHZOXMUOIDDO-AWEZNQCLSA-N 493.560 0.891 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(=O)Nc1ccc(F)cc1 1288857722 AUCLGFUFTGODPM-OLZOCXBDSA-N 467.527 0.333 0 10 JCAE CC1(C)CN(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CCCC[C@H](S(C)(=O)=O)C2)CCO1 1289042979 HIPVOYSHFRPONX-IRXDYDNUSA-N 468.624 0.744 0 10 JCAE Cc1cccc(-c2nnc(N3CCN(S(=O)(=O)CCOC(C)C)CC3)n2C[C@@H]2COCCO2)n1 1289984941 DQZMGPJEKHKETJ-LJQANCHMSA-N 494.618 0.941 0 10 JCAE O=C([C@@H]1CCO[C@H](c2ccccc2)O1)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 1291777541 HWOLTAZPVOMRTK-LNLFQRSKSA-N 458.558 0.152 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2CCC(=O)N2CCCCC2)CC1 1291827872 DEDIABTZOVYHKQ-IBGZPJMESA-N 490.653 0.856 0 10 JCAE CCc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)n2C[C@]2(O)CCS(=O)(=O)C2)cc1 1292524672 HVBOVAMHDYHTLK-HXUWFJFHSA-N 483.616 0.139 0 10 JCAE CCN1C[C@H](C)N(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(CS(C)(=O)=O)CC2)C[C@H]1C 1295975760 AZTCVEQJHXGSHA-OWCLPIDISA-N 476.669 0.632 0 10 JCAE CC(C)NS(=O)(=O)c1ccc(F)c(C(=O)N2CCS(=O)(=NS(C)(=O)=O)CC2)c1 1298470433 AJXVCLDZBUKKBU-UHFFFAOYSA-N 455.555 0.396 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2CCCN2C[C@H](C)O[C@H](C)C2)CCO1 1299127200 DOQXVKOBBDCBOS-KSZLIROESA-N 486.577 0.376 0 10 JCAE COC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(OC)CCC2)C1 1299338571 FAZSASQKTSCVLS-IAGOWNOFSA-N 485.607 0.960 0 10 JCAE CO[C@H]1CCCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CCS(C)(=O)=O)C1 1300757247 FPBYSVXJXRWJNO-INIZCTEOSA-N 471.605 0.855 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3ccc(Cl)nc3)n2CCOCCS(C)(=O)=O)CC1 1301722954 VYPDLPMWGPKMIG-UHFFFAOYSA-N 456.956 0.723 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCC(=O)N2CCCCCC2)CC1 1301908630 GJNMQQVMFYCXQK-LJQANCHMSA-N 482.651 0.741 0 10 JCAE CO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCCN(C(C)=O)C2)C1 1302375198 DSXMHEKUBUBOCV-KURKYZTESA-N 470.596 0.095 0 10 JCAE CC(C)C(=O)NC1CCN(c2nnc([C@H]3CCCCO3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1302422041 FHXVXYVUBVWXJX-DYESRHJHSA-N 469.608 0.810 0 10 JCAE CS(=O)(=O)[C@H]1CCN(c2nnc(CNC(=O)c3cccs3)n2CC2(O)CCOCC2)C1 1302448553 AZRFZBCSNDBFTO-AWEZNQCLSA-N 469.589 0.434 0 10 JCAE CS(=O)(=O)NCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(C(=O)c2ccccc2)CC1 1302494614 BVKZVSXNQALMCX-KRWDZBQOSA-N 460.560 0.878 0 10 JCAE CC(C)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCN2CCCCC2=O)CC1 1303859090 IAQOIXMQXFZQMQ-QGZVFWFLSA-N 455.629 0.821 0 10 JCAE CC(C)N(C)CCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCO[C@H](C)C1 1305186004 AUHCJKCNFMDYPE-QZTJIDSGSA-N 458.629 0.957 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCN(C)C(C)(C)C2)C[C@H]1C 1305188872 HTFDJEPPKVDOBQ-GUDVDZBRSA-N 483.683 0.729 0 10 JCAE CC[C@@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)CC1)N1CCCC1 1305834429 FNOFJSHATZUAAL-VQTJNVASSA-N 499.682 0.254 0 10 JCAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc(C(=O)N2CCCC2)n1C[C@H]1CCOC[C@H]1OC 1314511764 IFSZGDTYMRLNFV-GVDBMIGSSA-N 457.597 0.825 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CCCN(C)c2ccccc2F)CCO1 1315010576 CUNFGUZJSIBKGP-FUHWJXTLSA-N 459.526 0.846 0 10 JCAE CSC1(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](CNC(C)=O)C2)CCOCC1 1316405710 GWHMYMSGRGNNLZ-HZPDHXFCSA-N 452.581 0.483 0 10 JCAE CSC1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CC[C@H](S(C)(=O)=O)C2)CCOCC1 1316406085 FDKXBHNLBKKTJZ-CABCVRRESA-N 478.662 0.716 0 10 JCAE CC(=O)N1CCN(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCS[C@H](C)C2)CC1 1359400876 ACNSRMHXYLUPEU-NVXWUHKLSA-N 456.638 0.286 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(NS(C)(=O)=O)CC2)n1Cc1nnc2n1CCCCC2 1360209763 FDIMSKPXSLLGSU-UHFFFAOYSA-N 479.611 0.301 0 10 JCAE CC(C)NC(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](N2CCCC2)C1 1360261355 HENLROWGWDWGPA-IAGOWNOFSA-N 455.629 0.868 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H]3NC(=O)OC[C@H]3C2)n1CCC(=O)N1CCCCCC1 1360718070 DVYBRRSQLHQHAS-BBWFWOEESA-N 497.622 0.616 0 10 JCAE CN1CCN(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC[C@@H](NC(=O)OC(C)(C)C)C3)CC2)CC1 1441233028 BINKBVGTSYSJSV-QZTJIDSGSA-N 473.640 0.706 0 10 JCAE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(C(=O)COCc3ccccn3)C2)CC1 1444726763 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1502418930 FOUHXQXNYXIWJO-CRAIPNDOSA-N 497.643 0.848 0 10 JCAE CCO[C@@H]1C[C@H](N(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)C1(C)C 1502946206 BFRKUVRDZMFJHA-QLFBSQMISA-N 463.626 0.369 0 10 JCAE COc1cccc(-c2nnc(N3CCN(CC(=O)N4CCCC4)CC3)n2CC(=O)N(C)C)c1 1504342233 CRPXHKDMFIHDGP-UHFFFAOYSA-N 455.563 0.786 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCN(C)C(=O)OC(C)(C)C)CC1 1504539465 BYRQGBPLXCQFNP-MRXNPFEDSA-N 479.582 0.828 0 10 JCAE COCCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2cccc(NC(C)=O)c2)CC1=O 1504916619 FSCMJIMNSPEVNV-GOSISDBHSA-N 455.519 0.531 0 10 JCAE CC(=O)Nc1ccc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N(C)C[C@@H]2C)cc1 1508284169 DUGCNOOJJADQED-GJZGRUSLSA-N 477.591 0.756 0 10 JCAE CC(C)(C)C(=O)NCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C[C@@H]2CCCO2)CC1 1508463425 CIANPWXJSDXYCL-SFHVURJKSA-N 461.611 0.977 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCOC2(CCOCC2)C1 1509779801 BDOSNXJQLSAXCF-UHFFFAOYSA-N 470.596 0.228 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCS(=O)(=O)CC2)n1Cc1cccn(CC)c1=O 1513414575 CWIMHMFPTBAAFY-UHFFFAOYSA-N 450.565 0.661 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(-c2nn(CC)c(=O)c3ccccc23)n1CC(=O)N(C)CC 1513971499 GERGMRKOBGYGSS-KRWDZBQOSA-N 466.546 0.868 0 10 JCAE CCCN1CCC[C@H]1Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1514971715 HMWJMJTUFIXELD-ROUUACIJSA-N 467.640 0.964 0 10 JCAE CCCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@](C)(O)C2CC2)CC1 1515041664 GEZDYTAOZZBKSQ-XMSQKQJNSA-N 498.650 0.515 0 10 JCAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc(-c2cccnc2)n1CC1(O)CCS(=O)(=O)CC1 1516783786 GHQFOMGRENUWPH-HNNXBMFYSA-N 471.605 0.539 0 10 JCAE CN(C)C(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)Cc2ccccc2F)CC1 1516976540 DSHKEYOASQOKRU-KRWDZBQOSA-N 492.577 0.299 0 10 JCAE COc1ccccc1Cc1nnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1CCS(C)(=O)=O 1518475629 GNNUCFGUDJGMPU-IBGZPJMESA-N 477.587 0.750 0 10 JCAE COC[C@H]1CN(c2nnc(Cn3nc(C)cc3C)n2CCCN2CCC[C@@H]2C(=O)N(C)C)CCO1 1518937328 BZYCQMCUNJIMQB-NHCUHLMSSA-N 488.637 0.934 0 10 JCAE 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CCN(CCCn1c(-c2cnccn2)nnc1N1CCC[C@H](CNC(C)=O)C1)S(C)(=O)=O 1295809665 FWLFZWFABDOVTM-QGZVFWFLSA-N 464.596 0.759 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H]3CCCCO3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1296314256 BGRGFHPDTZOPEA-SJORKVTESA-N 469.612 0.653 0 10 JCAE O=C(CCNS(=O)(=O)/C=C\c1ccccc1)N1CCN(S(=O)(=O)c2cc[nH]n2)CC1 1296366345 GYNVAUQADSGEOQ-NVNXTCNLSA-N 453.546 0.223 0 10 JCAE CCS(=O)(=O)NCCn1c(Cc2cccnc2)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1297785213 DWYLNPXNCWPHTB-INIZCTEOSA-N 456.594 0.217 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc(Cc2cn3ccccc3n2)n1CCN1CCN(C(C)=O)CC1 1298987417 AQJVFMWDUKAQIU-GOSISDBHSA-N 481.605 0.499 0 10 JCAE CNC(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(CCN2[C@H](C)CC[C@H]2C)CC1 1299258744 AFPTWNMIRCVSEI-RTBURBONSA-N 460.627 0.531 0 10 JCAE COCC(=O)NC1CCN(c2nnc(C(=O)N3CCCC3)n2CCN(C)CC(F)(F)F)CC1 1300902318 BHSPPSWYYVHPAV-UHFFFAOYSA-N 475.516 0.740 0 10 JCAE COC[C@H]1CN(c2nnc(CN3CCCC3=O)n2CC2(N(C)C)CCOCC2)C[C@H](C)O1 1301401011 DILCNJJKTRDDTJ-ZWKOTPCHSA-N 450.584 0.751 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(CNC(=O)c3cccs3)n2CCc2nccnc2C)CCO1 1301909881 BQWLRZRRNLCDST-KRWDZBQOSA-N 484.586 0.952 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(F)(F)F 1301994337 CCQXJFJIUGAPSE-IJLUTSLNSA-N 477.531 0.431 0 10 JCAE CC(C)C(=O)NC[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCO[C@@H]2C)C1 1302430895 DUEKDNPZOXLONP-DLRJPAPCSA-N 486.639 0.417 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)[C@@H]2CCS(=O)(=O)C2)n1Cc1ccc(N2CCO[C@@H](C)C2)nc1 1303327227 HKYLUJMPBVMAFK-FUHWJXTLSA-N 491.618 0.708 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C)c3ccccc3C2)n1C[C@@H]1CCS(=O)(=O)C1 1303859100 IFNCNIIAQWDCEM-CVEARBPZSA-N 482.632 0.779 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@@H]3CCOC3)n2CC(=O)NCC(F)(F)F)CC1 1305648040 HFUDNWSQWVPTMT-LSDHHAIUSA-N 475.516 0.497 0 10 JCAE CCc1nnc(N2CCN(c3ccc(C(N)=O)cc3)CC2)n1CCS(=O)(=O)N1CCSCC1 1306195513 ATPJMOCDCAVGJM-UHFFFAOYSA-N 493.659 0.645 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(-c2cc(-c3ccccc3)[nH]n2)n1CCNS(C)(=O)=O 1306246335 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1314658446 CQFWUCLBPIMDOF-KRWDZBQOSA-N 488.680 0.526 0 10 JCAE CN(Cc1cnn(C)c1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)(C)C 1314760852 DZNHVXZJLKTVBE-INIZCTEOSA-N 482.611 0.286 0 10 JCAE COCCC1(Cn2c(C(=O)N3CCCC3)nnc2N2CCN(CC(=O)NC(C)C)CC2)CC1 1315972913 BUOGCKBAMRFQAL-UHFFFAOYSA-N 461.611 0.977 0 10 JCAE COCCN1C[C@H](Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC[C@@H](CNC(=O)C(C)C)C2)CC1=O 1316115264 FZHOFRZOIHASFZ-OTWHNJEPSA-N 489.621 0.713 0 10 JCAE CN(C)S(=O)(=O)c1cc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)n(C)c1 1356084291 BWJRLXIYWIOISF-UHFFFAOYSA-N 454.574 0.812 0 10 JCAE CC(C)c1nnc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1Cc1ccc([C@H](C)O)cc1 1359720857 GPVANRDKTADCEV-INIZCTEOSA-N 468.562 0.970 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H]3NC(=O)OC[C@H]3C2)n1CC(=O)N(C)C1CCCCC1 1360718168 GTANBVLLWPCQQJ-INMHGKMJSA-N 497.622 0.614 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCOCC3(CCC3)C2)n1CC(=O)NCC(F)(F)F 1360719109 APIYYXZOUYJMFM-LBPRGKRZSA-N 468.502 0.574 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NC[C@@]3(O)CCN(C)C3)CC2=O)cc1 1447358590 COTSJJZZNILWFW-IERDGZPVSA-N 452.577 0.253 0 10 JCAE COc1cccc(C(=O)N2CCN(C(=O)Nc3ccn(CC(=O)N4CCOCC4)n3)CC2)c1 1476178922 FAJZSXHXIPIEQP-UHFFFAOYSA-N 456.503 0.740 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(CN2CCCC2=O)n1Cc1ccc(OCCO)c(OC)c1 1499320026 BWMYJSTTYGDNNS-KRWDZBQOSA-N 472.546 0.543 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc([C@@H]3CCOC3)n2Cc2cccc(C(N)=O)c2)CC1 1501906349 ARYOZYUFFCLGSN-HXUWFJFHSA-N 469.590 0.920 0 10 JCAE CCN(CCCn1c([C@@H]2CCOC2)nnc1N1CCN(c2ncc(F)cn2)CC1)S(C)(=O)=O 1502182821 DIIKKDQPGAGMDK-MRXNPFEDSA-N 482.586 0.709 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1502383672 AGTKQLCCBQZIJQ-IRXDYDNUSA-N 496.634 0.170 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(=O)NC)CC3)n2CCCN(C)S(=O)(=O)CC)CCOC1 1502710866 COQZJZSQGUVHES-FQEVSTJZSA-N 487.627 0.063 0 10 JCAE CCS(=O)(=O)C[C@@H](C)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCC(=O)N(C)C 1503242186 FDTONMMTCHCORS-HUUCEWRRSA-N 463.626 0.308 0 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CC(=O)NC[C@@H]1CN(c2nnc(C(=O)NC(C)C)n2CC2CCN(CCN(C)C)CC2)CCO1 1301892091 BCOPYDVKVQJGSB-HXUWFJFHSA-N 478.642 0.031 0 10 JCAE CC(C)C(=O)NC[C@@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2COCCO2)C1 1302432678 DUUSFRKTWKWSRX-OKZBNKHCSA-N 469.608 0.584 0 10 JCAE CC(C)NC(=O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1303446433 HUBYKWUTZPCYBX-INIZCTEOSA-N 475.575 0.429 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(N3CCCCC3)CC2)n1CCS(=O)(=O)N(C)C 1303838048 CYZQLOQPDZUITF-INIZCTEOSA-N 491.684 0.234 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@](C)(c3cnn(C)c3)C2)n1CC1CCOCC1 1303866401 AXMBJKSXBQFCNP-QRWLVFNGSA-N 467.596 0.800 0 10 JCAE CC1CCN(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCCN(S(C)(=O)=O)CC2)CC1 1305106155 CKYDHFGZMBPIDF-GOSISDBHSA-N 488.680 0.384 0 10 JCAE CCc1nc(CCn2c(C(=O)N3CCCC3)nnc2N2CCC(N(C)S(=O)(=O)CC)CC2)no1 1306010613 FIRMIDDKDOOOSQ-UHFFFAOYSA-N 494.622 0.953 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N(C)Cc3nnc(O)o3)CC2=O)cc1 1306857454 BDLFUGMHWOBRML-ZDUSSCGKSA-N 451.505 0.817 0 10 JCAE CN(C)c1cccnc1Cn1c(C(=O)Nc2ccccn2)nnc1N1CCC(NS(C)(=O)=O)CC1 1314662052 CFKIVSURPAAWTC-UHFFFAOYSA-N 499.601 0.953 0 10 JCAE CN1CCC2(CCN(c3nnc([C@@H]4CCS(=O)(=O)C4)n3CCC(=O)NC(C)(C)C)CC2)C1=O 1314926938 GAYQESIAOOSPEC-MRXNPFEDSA-N 480.635 0.934 0 10 JCAE COCCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1cccs1 1316061770 CRGDGDXWAUDZAU-CQSZACIVSA-N 472.593 0.185 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC(CCC(N)=O)CC3)n2C[C@H]2CCCO2)C1 1316353753 CDQLIEQECNLPQO-IAGOWNOFSA-N 470.596 0.272 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCc2sc(C)nc2C)CCO1 1359449131 CVAHVIUITKJLFG-IRXDYDNUSA-N 482.632 0.838 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCCCC2)CC1=O 1360026564 AYCXPCZOXZEMFP-IBGZPJMESA-N 497.666 0.402 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCO[C@@H](C(C)(C)C)C1 1360315299 AIBVIDMAUPKJLS-MRXNPFEDSA-N 456.613 0.980 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(F)(F)CC2)n1CC1CCS(=O)(=O)CC1 1360683217 CHNWBTOENVBIDI-GFCCVEGCSA-N 455.553 0.949 0 10 JCAE CC(C)c1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)N2CC[C@H](C)S(=O)(=O)CC2)cc1 1466849536 AGDGRBGVRQDGHU-KVSKMBFKSA-N 458.602 0.970 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCSCC2)C[C@@H](C)O1 1499747702 FOZMDQLHXWWIII-KZNAEPCWSA-N 488.680 0.664 0 10 JCAE CCN(C)C(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](C)OC2(CCOCC2)C1 1501420689 CSUVAUNDRSREIO-HOTGVXAUSA-N 455.581 0.433 0 10 JCAE CCOCc1nnc(N2CCN(c3ccccn3)CC2)n1CCS(=O)(=O)N1CCSCC1 1503104724 BUPOYRWQHBCSOU-UHFFFAOYSA-N 481.648 0.915 0 10 JCAE CCS(=O)(=O)C1CCN(c2nnc([C@H]3CCOC3)n2C[C@H]2CC(=O)N(CCOC)C2)CC1 1503233762 GOHLRYBWVJKNRT-IRXDYDNUSA-N 469.608 0.680 0 10 JCAE CN(C)C(=O)[C@@H]1CCCN1CCCn1c(Cc2cccnc2)nnc1N1CC[C@@](C)(C(N)=O)C1 1503357759 AVNGCGPGCQVKRY-YADARESESA-N 468.606 0.908 0 10 JCAE CN(C)S(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)NC(C)(C)C)CC1 1503404756 CMGXLMRNZZLWAJ-UHFFFAOYSA-N 484.627 0.036 0 10 JCAE CNS(=O)(=O)CCn1c(CC2CCCC2)nnc1N1CCN(C(=O)N2CCCC2)CC1 1503835215 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1516791571 FQMNMLAYSDORFK-UHFFFAOYSA-N 454.597 0.788 0 10 JCAE CN(Cc1cnn(C)c1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(O)cc1 1517154482 BXZRMNGTCFWTEA-SFHVURJKSA-N 461.548 0.735 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CC[C@@H](F)C2)CC1 1517613484 DKGRZHSVDJTYQD-OAGGEKHMSA-N 473.575 0.211 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1N1CCN(C)C(=O)C1 1517625764 BBUARPOLETWOKJ-HNNXBMFYSA-N 485.611 0.220 0 10 JCAE COC(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](Cc2cnn(C)c2)C1 1517738188 GFEIPIHISMQMBB-AEFFLSMTSA-N 481.623 0.839 0 10 JCAE COCCN1CCN(c2nnc(Cc3cccnc3)n2CC2(O)CCN(C(C)C)CC2)CC1=O 1519215597 CFCGDXAGGINDRB-UHFFFAOYSA-N 471.606 0.794 0 10 JCAE O=C1CCCN1Cc1nnc(N2CCSCC2)n1CCNS(=O)(=O)c1ccccc1 1521463062 GONDMHSTFVMCCO-UHFFFAOYSA-N 450.590 0.932 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(CC3CCOCC3)CC2)c1 1530108785 FKLHTMPFSOPFSF-UHFFFAOYSA-N 454.593 0.450 0 10 JCAE C[C@@H]1CCN(C(=O)Cn2cnc3c(c(Br)nn3C)c2=O)C[C@@H]1NC(=O)C(F)(F)F 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CC(C)(C)OC(=O)NC(CO)(CO)C(=O)NC[C@]1(O)C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C 2344194488 XLXGKQUFCNSGDT-USGNIVHTSA-N 473.567 0.644 0 10 JCAE CC(C)(C)OC(=O)N1CC2(CC[C@]2(NC[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C(=O)O)C1 2349894407 UUDYGJVGWXAOSS-SGRMJCNGSA-N 471.551 0.771 0 10 JCAE CC(C)(C)OC(=O)NCCN1CCC(NC(=O)[C@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)CC1 2357899845 VCDWYHHPLHBJAB-KSZLIROESA-N 486.610 0.823 0 10 JCAE O=C(Nc1ccc(Br)cc1I)NC(CO)(CO)C(=O)O 2370214353 HDYSPPVTHMMHLD-UHFFFAOYSA-N 459.034 0.983 0 10 JCAE COCCn1/c(=N/C(=O)C2CCN(S(C)(=O)=O)CC2)sc2cc(S(N)(=O)=O)ccc21 13789517 CPVRSUCCVSHKFV-ZPHPHTNESA-N 476.602 0.096 0 10 JCAE Cc1ccc(NC(=O)N[C@@H]2C=C(C(=O)N[C@H](Cc3cccs3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1 25182228 ULDWLNJZIXSAKV-NCXUSEDFSA-N 458.540 0.811 0 10 JCAE biogenic N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1-c1ccc2c(c1)OCO2 25414308 XACAUWHHEZAYJQ-QBTDHISASA-N 482.478 0.626 0 10 JCAE biogenic O=C(O)[C@H](CNCCN1CCOCC1)[C@H](NCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1 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COCCNC(=O)C1CCN(C(=O)C(=O)Nc2ccc(S(=O)(=O)C[C@@H]3CCCO3)cc2)CC1 596472152 AHKNASFAUVSKSA-SFHVURJKSA-N 481.571 0.579 0 10 JCAE CN(C)CCCCNC(=O)[C@@H]1CC(=O)N2CCC[C@@H]2C(=O)NCCCOc2ccccc2C(=O)N1 643566537 UBVZRFUDJMXDKU-VQTJNVASSA-N 487.601 0.523 0 10 JCAE COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)[C@@H](C)N1C(=O)CCC1=O 919258571 BQQKYTBPJWZEHK-NEPJUHHUSA-N 455.489 0.353 0 10 JCAE CN(C(=O)c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)nn1)[C@H]1CCN(S(C)(=O)=O)C1 1129287369 GKJJPRYNZAQYET-HNNXBMFYSA-N 456.569 0.956 0 10 JCAE CN(C)C(=O)[C@@H]1CC[C@H](CNS(=O)(=O)c2cc(C(N)=O)c(F)cc2Br)O1 1188688679 HSDSUJHIHCSFBY-PELKAZGASA-N 452.302 0.601 0 10 JCAE CCC(=O)N1CCCN(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)CC1 1190456622 BURYEYXUECEWAR-UHFFFAOYSA-N 458.531 0.742 0 10 JCAE CCO[C@@H]1C[C@](O)(CNC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)C1(C)C 1215223217 ADVBTFZSOYHQCL-UZLBHIALSA-N 455.581 0.851 0 10 JCAE CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCOC3(CCOCC3)C2)c1 1266103925 AQPUQOBJARVISF-UHFFFAOYSA-N 453.561 0.795 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(-c3cnn(-c4ccccc4)c3)n2CC(=O)N(C)C)CCO1 1286941389 BVXHACRMNLGUSP-IBGZPJMESA-N 452.519 0.560 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)C2CCN(S(C)(=O)=O)CC2)n1CCN1CCCCC1 1288028918 GGOUDCMDLGFMFU-UHFFFAOYSA-N 455.629 0.762 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(c2nnc(-c3ccc[nH]3)n2C[C@H](C)N2CCOCC2)CC1 1288414946 BVDKBWMGHZQNNY-IBGZPJMESA-N 495.650 0.871 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(-c2ccccc2)n1CCS(=O)(=O)N1CCSCC1 1291190733 BWZQLZQXLLPAFB-INIZCTEOSA-N 464.617 0.991 0 10 JCAE CCC(CC)[C@@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCS(=O)CC1)N1CCOCC1 1291951900 IAWJIUIEUZWALE-SJLPKXTDSA-N 490.696 0.594 0 10 JCAE CC[C@@]1(C)CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCOC2=O)CCO1 1292367461 BWKCMOHNTNJDEY-JXFKEZNVSA-N 486.595 0.459 0 10 JCAE CCCN(CCC)S(=O)(=O)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2COCCO2)CC1 1294571355 BTMOEWLFHFLMJU-ROUUACIJSA-N 499.638 0.133 0 10 JCAE CCN(C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCc2ccn(C)n2)CC1)S(C)(=O)=O 1295269144 CDMXKGOYTPZBBZ-KRWDZBQOSA-N 464.596 0.456 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(S(C)(=O)=O)CC3)n2C[C@@H](C)N2CCN(CC)CC2)CCOC1 1296612944 FSCSEFGNJYZGHH-AUSIDOKSSA-N 498.694 0.970 0 10 JCAE CCO[C@@]1(c2nnc(N3CCO[C@@H](Cn4cc(C)cn4)C3)n2CC(=O)N(C)CC)CCOC1 1296669100 GNZGTIFUVXCQIL-GCJKJVERSA-N 461.567 0.819 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@@H]2CCC(=O)N2)n1CCc1cccc(C(=O)NC)c1 1297678345 CIZXBRCJUWZOOF-KRWDZBQOSA-N 462.576 0.702 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCC(CN2CCOCC2)CC1 1298102661 BKAKDUUAQRDZSA-GOSISDBHSA-N 456.613 0.222 0 10 JCAE CO[C@]1(Cn2c(C(=O)Nc3ccccn3)nnc2N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O)CCOC1 1299794284 CJIOKFLEEFMCPV-MDOVXXIYSA-N 466.564 0.989 0 10 JCAE C[C@H]1CN(c2nnc(-c3cccnc3)n2C[C@H]2CCCS(=O)(=O)C2)CCN1S(C)(=O)=O 1302888450 FONFCMPEYWADHE-JKSUJKDBSA-N 468.605 0.635 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cccc(O)c3)CC2)n1CCCN1CCOC1=O 1303858379 CDWYPNRIXBAIHN-MRXNPFEDSA-N 493.590 0.763 0 10 JCAE Cc1ccccc1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NC(C)C)CC1 1304568045 CTNKBKOOFIBWAZ-GOSISDBHSA-N 477.635 0.892 0 10 JCAE C[C@@H]1CCC[C@@]1(O)Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCNC(=O)C1 1304993987 BGYCHAVFOHPCJP-QVKFZJNVSA-N 462.576 0.683 0 10 JCAE CC[C@@H]1CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1306349826 DOIJSVNDOZJBOI-BRWVUGGUSA-N 490.652 0.271 0 10 JCAE CCN1C[C@H](C)N(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CCS(=O)(=O)CC2)C[C@H]1C 1313864858 DBTOPFDMXDKXRH-IKGGRYGDSA-N 489.664 0.039 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCC=CO2)CC1 1314544540 IFWFFYODYFMQLD-HOCLYGCPSA-N 476.625 0.489 0 10 JCAE CN(C)C(=O)CC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2CCOCC2)CC1 1314626314 CPLOBPDQQUDVQY-LJQANCHMSA-N 482.651 0.597 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H](c1cccc(F)c1)N(C)C 1314705886 DLSLAKFWOIPXRS-OALUTQOASA-N 473.553 0.966 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(SC)CCOCC2)CCO1 1315010303 FGEQQIPEVYXKBI-HUUCEWRRSA-N 473.621 0.044 0 10 JCAE Cc1ccnn1CC(=O)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1 1357326469 HRDFDKLWANNXMU-UHFFFAOYSA-N 453.908 0.709 0 10 JCAE CC(C)NC(=O)Cn1c(Cc2ccncc2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1360294290 GGSGUMKLOIQLDC-UHFFFAOYSA-N 454.579 0.533 0 10 JCAE C[C@H](CC(N)=O)N(C)c1nnc(C(=O)N2CCCC2)n1CCCN1CCC[C@@H]1C(=O)N(C)C 1360482415 CSBQCEURTGCSCK-IAGOWNOFSA-N 462.599 0.157 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)C2)n1CC[C@](C)(O)c1ccccc1 1360704306 GISDMNNJOZLLJN-QRWLVFNGSA-N 450.565 0.465 0 10 JCAE C[C@@H]1CN(C(=O)Cn2cc(NC(=O)CN(C)S(=O)(=O)c3cccnc3)cn2)C[C@@H](C)O1 1435204282 AXAHWVCCEHZVTA-HUUCEWRRSA-N 450.521 0.173 0 10 JCAE COC(=O)[C@H]1CCN(C(=O)c2ccc(S(=O)(=O)CC(=O)N(C)C)cc2)[C@@H](C(=O)OC)C1 1435646694 FDMGGNIWZQKLFA-GOEBONIOSA-N 454.501 0.115 0 10 JCAE CO[C@H]1COCC[C@H]1CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 1450135278 FYSMUCUIFQMCDC-HKUYNNGSSA-N 453.561 0.467 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)NCC(=O)N[C@@H](C)CN2CCN(c3ccccn3)CC2)c1 1465304113 CICDFFXZWXUWSW-KRWDZBQOSA-N 459.572 0.889 0 10 JCAE COC(=O)[C@H](O)C1CCN(C(=O)Nc2ccc(N3CCS(=O)(=O)CC3)cc2OC)CC1 1466219039 APKHFXPSVNWTNS-GOSISDBHSA-N 455.533 0.708 0 10 JCAE O=C(NCCS(=O)(=O)NC[C@@H]1CCCCO1)NC[C@@H](O)CN1CCc2ccccc2C1 1468856531 DHNSPHMQPYZPTP-UXHICEINSA-N 454.593 0.193 0 10 JCAE Cn1ccnc1[C@H]1C[C@@H](NC(=O)CNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)CCO1 1468924250 FNBZKTOFMFYFBD-XJKSGUPXSA-N 456.546 0.138 0 10 JCAE Cn1cc(C[C@@H](CO)NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccc(Cl)cc2)cn1 1469176533 HNOIEGTUVYRYCC-IRXDYDNUSA-N 456.952 0.326 0 10 JCAE CCN1CCN([C@@H](C)Cn2c(C(=O)NC(C)C)nnc2N2CC[C@@H]3NC(=O)OC[C@H]3C2)CC1 1502309391 CZPHYWNTHPWPSL-KSZLIROESA-N 462.599 0.377 0 10 JCAE CN(CC1CCC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCN(C)C(C)(C)C1 1503534335 AQMJNAKMDRUNAJ-LJQANCHMSA-N 483.683 0.873 0 10 JCAE COc1ccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)c(OC)c1 1504273808 BSJHBOXDMNVQQS-NVXWUHKLSA-N 484.600 0.869 0 10 JCAE COCC(C)(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](N2CCCS2(=O)=O)C1 1504547193 DWRJSDUQJTWTKQ-HOTGVXAUSA-N 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0 10 JCAE CC(C)C[C@@H](Cn1c(C(=O)NC(C)C)nnc1N1CCC(NS(C)(=O)=O)CC1)N(C)C 1509102995 GAWDGBKPMCCCBV-KRWDZBQOSA-N 457.645 0.911 0 10 JCAE CC(C)OCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(C(N)=O)CCOCC2)CC1 1509879482 FOYUWSJSGWEOLS-GOSISDBHSA-N 498.650 0.009 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)C2)n1C[C@@H](C)N(C)C(=O)OC(C)(C)C 1510207693 CLVLJRODOOWUAT-ZIAGYGMSSA-N 473.600 0.422 0 10 JCAE CCO[C@@]1(c2nnc(N3CC[C@@H](CN4CCOCC4)C3)n2CCCC(=O)N(C)C)CCOC1 1516179755 BWLHEJOIDRPZNS-CVDCTZTESA-N 464.611 0.957 0 10 JCAE COc1cccc(-c2nnc(N3CCO[C@@H](CNC(C)=O)C3)n2C[C@H]2CCCN2S(C)(=O)=O)c1 1518385587 CYYQQWXVNMNOHF-QUCCMNQESA-N 492.602 0.719 0 10 JCAE CO[C@@H]1COCC[C@H]1Cn1c(Cc2cn3ccccc3n2)nnc1N(C)CCNS(C)(=O)=O 1518638936 IBAOTDVUTSZBDD-FUHWJXTLSA-N 477.591 0.554 0 10 JCAE C[C@H](O)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCc1ccccc1CN1CCOCC1 1540492956 CSURGYQMBCQMDJ-HNAYVOBHSA-N 453.586 0.924 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC3(CCN(C)C3=O)CC2)n1C[C@@H]1CCCCO1 1541930234 HKIZPJPQFJLUKP-CVEARBPZSA-N 454.597 0.906 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)c3ccco3)CC2)n1CC1([S@@](C)=O)CCC1 1541939723 CUAJEFMVJBCTIZ-IBADJEFMSA-N 498.631 0.745 0 10 JCAE Cc1ccc(N2CCN(c3nnc([C@@H]4CCC(=O)N4)n3CCS(=O)(=O)N(C)C)CC2=O)cc1 1542415578 GVDVXLXZKQROTH-KRWDZBQOSA-N 475.575 0.282 0 10 JCAE CC1CCN(CCCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@H](C(N)=O)C2)CC1 1544501419 GWLKGHPXTUXBCY-OALUTQOASA-N 497.666 0.435 0 10 JCAE CN(C)S(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CC[C@H](CNC(=O)OC(C)(C)C)C1 1552890068 GGBJHGYRHQVNSM-MRXNPFEDSA-N 499.638 0.643 0 10 JCAE CN1CCC[C@@H]1C(=O)N1CCN(c2nnc(Cc3ccc(F)cc3)n2CCNS(C)(=O)=O)CC1 1554359666 GWGPUIVGULCCEI-LJQANCHMSA-N 493.609 0.300 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC[C@H]2CCCCO2)C1 1554404187 BXZSOXSHJABLTB-JBYIUTFZSA-N 498.650 0.923 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc(Cc3ccccc3OC)n2CCNC(=O)c2cc[nH]n2)C1 1554404797 DODGQTJVIIBGQP-HSZRJFAPSA-N 466.546 0.993 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2c(F)cccc2F)CCO1 1554440001 BVZBEGKGYWVAFN-MLGOLLRUSA-N 472.518 0.360 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cc(OC)cc(OC)c2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1554501830 CDQHDTDEQOXTFG-AWEZNQCLSA-N 473.577 0.135 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cccc(OC)c2)nnc1N1CCO[C@H](Cn2cccn2)C1 1554503553 GRVNATWJKYNHHS-SFHVURJKSA-N 461.548 0.605 0 10 JCAE COC(C)(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](N2CCCS2(=O)=O)C1 1554574680 BSQUFIIREGCTBX-CVEARBPZSA-N 475.637 0.610 0 10 JCAE COCc1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1 1555312628 DAVWMWBOKZFLSY-LPHOPBHVSA-N 497.643 0.845 0 10 JCAE O=C(Cn1c([C@@H]2CCOC2)nnc1N1CCN(CC(=O)N2CCCC2)CC1)NCC(F)(F)F 1556014150 AJTHLMJXIMIYJR-OAHLLOKOSA-N 473.500 0.205 0 10 JCAE COC(=O)CCNC(=O)[C@@H]1CS[C@@H](C)N1C(=O)C[C@@H]1CS(=O)(=O)c2ccccc2O1 1570123442 CBFWKUYGIXRHLR-MJBXVCDLSA-N 456.542 0.581 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC[C@H]2c2nncn2C)C1 1596041863 DJNZNBMNCCCBEX-XIRDDKMYSA-N 479.611 0.617 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCOC(F)(F)F)CC1 1596091383 HAZLTDOXHAOILU-GFCCVEGCSA-N 456.491 0.873 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(C)(C)C)n3C[C@]3(O)CCS(=O)(=O)C3)C[C@@H]2C)CC1 1596138327 ZMSXYCNQHGNSPT-GEQKSPFYSA-N 496.678 0.504 0 10 JCAE CC(C)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCCS(=O)(=O)C2)CC1=O 1607472224 HAHHMWGVCKRJCD-HOTGVXAUSA-N 490.652 0.018 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC[S@](=O)C(C)(C)C 1609914086 FRKSCGOUCWSGAK-OIJAAMDRSA-N 450.631 0.396 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCO[C@H]2C(C)C)CC1 1610121400 IFPRJMIFNJYYFM-BJLQDIEVSA-N 499.682 0.596 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1Cc1cnn2ccccc12 1611708705 DTDNGRSUESNGGT-GJZGRUSLSA-N 496.619 0.054 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(F)(F)F)[C@@H](C)C2)n1C[C@H]1CCOC1 1611708743 FJOWMTNVVYMJRW-MELADBBJSA-N 454.519 0.998 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CCc1ccn(C)n1 1614068551 GQZVSQABSCIIIS-LJQANCHMSA-N 486.602 0.886 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)C[C@@H](C)C(=O)NC)CC1 1615880363 HQGHNQUBGMDPJO-IPMKNSEASA-N 483.683 0.272 0 10 JCAE Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1 1617151239 GPCLFYBNRMCQEX-CQSZACIVSA-N 451.524 0.827 0 10 JCAE CN1C[C@H]2CN(c3nnc(COc4ccccc4F)n3CCS(=O)(=O)N(C)C)CCN2C1=O 1618467877 HJMAKFQYCKQDPB-HNNXBMFYSA-N 481.554 0.444 0 10 JCAE COc1ccccc1-c1nnc(N2CCC[C@@H](n3cnc(C(N)=O)n3)C2)n1CC(=O)N(C)C 1619393388 HFQGNTHOMNOHNP-CQSZACIVSA-N 453.507 0.574 0 10 JCAE COCCn1cc(Cn2c(C(=O)NC(C)C)nnc2N2CCN3C(=O)N(CC(C)C)C[C@@H]3C2)cn1 1619922107 CNKGQDYPAQCWGG-IBGZPJMESA-N 487.609 0.890 0 10 JCAE CS(=O)(=O)NCCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(C2CCC2)CC1 1620176559 GEDDYQWGPCIJIL-UHFFFAOYSA-N 482.632 0.572 0 10 JCAE CSC1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(S(C)(=O)=O)CC2)CCOCC1 1620222374 BAQLZAHGQHCGQA-OAHLLOKOSA-N 493.677 0.174 0 10 JCAE CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CC[C@@]2(CN(Cc3ccccc3)C(=O)CO2)C1 1625041959 KHLABYMSULSBCM-DEOSSOPVSA-N 458.559 0.826 0 10 JCAE C[C@H](NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCOC1 1626252880 CGPVRNHSGLXWHC-XEZPLFJOSA-N 452.982 0.963 0 10 JCAE COc1ccc(C(=O)NCC(=O)NCCN2CCCCC2)cc1S(=O)(=O)N1CCCC1 1627548320 FJMASIRZIRXTJU-UHFFFAOYSA-N 452.577 0.812 0 10 JCAE COCc1ncc(CNC(=O)CNS(=O)(=O)c2ccc(Br)s2)c(N)n1 1628331278 DQAMPFFICCEQOM-UHFFFAOYSA-N 450.340 0.624 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)c3cscn3)[C@@H](C)C2)c1 1629300919 MGICQCONBHVIHW-ZDUSSCGKSA-N 450.542 0.997 0 10 JCAE O=C(Cn1cc(Br)c(O)nc1=O)NCc1ccc(N2CCCS2(=O)=O)cc1 1633519844 CCUBTBSGVBFGNT-UHFFFAOYSA-N 457.306 0.568 0 10 JCAE C[C@H](NC(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1)c1ncnn1C 1635013213 CABQMPVAGPVCJW-ZDUSSCGKSA-N 457.557 0.152 0 10 JCAE COCC(COC)N1CCN(C(=O)C2(NS(=O)(=O)c3c(C)noc3C)CCCC2)CC1 1639097358 GRTHEEYFHWBRLZ-UHFFFAOYSA-N 458.581 0.688 0 10 JCAE CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CC[C@@](F)(CO)C1 1641490574 GZLARRGHJXMRQY-HOCLYGCPSA-N 456.945 0.355 0 10 JCAE CN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ncnn1CC(F)F 1645471677 CGCZCNQZISQHCW-UHFFFAOYSA-N 456.519 0.649 0 10 JCAE CN(C)S(=O)(=O)c1cccc(-c2nnc(N3CC[C@@](C)(C(N)=O)C3)n2CC2([S@](C)=O)CC2)c1 1649663217 FZOCFENKGAMNQE-CGKQSPDFSA-N 494.643 0.808 0 10 JCAE CC(C)O[C@H]1C[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)C1 1654633400 AAHOWIFSKSZPRF-IYBDPMFKSA-N 459.590 0.807 0 10 JCAE CC[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1)C(=O)N1CCOCC1 1678425221 AWQQPPFWMFDONQ-IBGZPJMESA-N 452.577 0.957 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(NC(=O)C3CC3)CC2)n1CCN1CCCC1 1692779417 GAGMXUQZQZDIRN-HNNXBMFYSA-N 453.613 0.479 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCN(CC(F)(F)F)CC2)n1C[C@]1(O)CCN(C)C1 1692789842 GKGVZLUENFWDGV-YOEHRIQHSA-N 483.561 0.029 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCN(S(C)(=O)=O)CC2)n1CC1(O)CCCCC1 1692790599 FHWHYQKUXUTQOK-HNNXBMFYSA-N 478.641 0.055 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)[C@@H]2C)n1Cc1ncn(-c2ccccc2)n1 1692793854 CNFWBOSCRMPZHJ-GJZGRUSLSA-N 473.563 0.184 0 10 JCAE CC1CCN(c2ccc(Cn3c([C@H](C)NS(C)(=O)=O)nnc3N3CCN(C)C(=O)C3)cn2)CC1 1693698200 BSMCHLVEPNBSRT-KRWDZBQOSA-N 490.634 0.846 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CCOCC2)C[C@H](C(F)(F)F)O1 1693803615 BKSJSEIIMRIIBX-HZSPNIEDSA-N 468.498 0.878 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCC(=O)N1CCCCCC1 1694780002 DFWDSCWCKFBDMC-CVEARBPZSA-N 469.612 0.396 0 10 JCAE CN(CCN1CCN(c2ccccc2)CC1)c1nnc([C@@H]2CCC(=O)N2)n1CCCS(C)(=O)=O 1696822072 ALDZJHYRVKYKKO-FQEVSTJZSA-N 489.646 0.922 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2ncccn2)CC1 1696894701 DMXAEUFFEYMSKN-OAHLLOKOSA-N 462.580 0.069 0 10 JCAE COc1ccccc1OCc1nnc(N(C)[C@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1 1697605669 AHFQTEIKUXQJEH-INIZCTEOSA-N 479.559 0.348 0 10 JCAE COC[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](C)OC2(CCOCC2)C1)OC 1697761549 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0.671 0 10 JCAE COc1ccc(-c2ccc(=O)n(CC(=O)N3CCN([C@@H](C)C(=O)NC(C)C)CC3)n2)cc1OC 1892310057 FZLNANSDXOLNTF-KRWDZBQOSA-N 471.558 0.985 0 10 JCAE O=C(NCC(=O)N1CCC(N2CCCCC2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892328300 ORXYVSSQQYOYSR-UHFFFAOYSA-N 478.615 0.914 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1C[C@@H](O)CN(S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)C1 1960830013 PKOSTLREDLRVEA-LSDHHAIUSA-N 467.544 0.962 0 10 JCAE O=S(=O)(Nc1c(I)ncnc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c1nn(C)cc1Br)NC(=O)OC(C)(C)C 2121908611 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465.569 0.411 0 10 JCAE CC(C)(C)OC(=O)NC[C@H]1C[C@H](O)CN1C(=O)[C@@]1(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1O 2311304196 JSTCTIRZXIZETK-FEGUVQJSSA-N 459.540 0.206 0 10 JCAE CC(C)(C)OC(=O)N1CCC[C@@](O)(C(=O)NC[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C1 2312324097 VYOTUHFGUOMKJG-MBIULKOWSA-N 459.540 0.206 0 10 JCAE CC(C)(C)OC(=O)NC1(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC(N)=O)CC(O)C1 2320301132 QHIBLTVNMGULCE-QQKMHPFRSA-N 456.540 0.728 0 10 JCAE CC(C)(C)OC(=O)NC1CC(C(=O)O)(N2C[C@@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C2)C1 2322733528 RHGGAXDSDFDDNI-PBVDJHKQSA-N 452.430 0.351 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](C(=O)NC[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CO1 2334006491 ZZGALRXGLTYRKX-JSRQGNBESA-N 473.567 0.764 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CC[C@](C(=O)O)(N2C[C@@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C2)C1 2345194659 MZTJNOLOLXVKDG-PAUBSPINSA-N 466.457 0.741 0 10 JCAE CC(C)(C)OC(=O)NC[C@]1(O)CCCN(C(=O)C2(S(C)(=O)=O)CN(C(=O)OC(C)(C)C)C2)C1 2351778038 UMZMTGKOAVHJSO-HXUWFJFHSA-N 491.607 0.899 0 10 JCAE O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)[C@H]1CC(=O)N(c2cccc(F)c2)C1 13726132 DSXDMRRPOLNVTM-KRWDZBQOSA-N 475.546 0.842 0 10 JCAE CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC=O)C(=O)SCc1ccccc1 15721818 NUSSLMSJJOZXFQ-CAMMJAKZSA-N 476.599 0.971 0 10 JCAE Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N3C[C@H](O)C[C@@H]3C(=O)O)CC2)C(C)C)cc1 15954144 NWSXUDXRYFZJEP-RLLQIKCJSA-N 495.598 0.583 0 10 JCAE biogenic COCCNC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21 64966600 UFYUQRYCEWFLQM-SFHVURJKSA-N 450.561 0.939 0 10 JCAE CC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)CC2 77146238 GGBVZMNDPZCSHF-UHFFFAOYSA-N 460.520 0.005 0 10 JCAE Cc1nccn1C[C@H]1CCc2c(c3cccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c3n2C)C1=O 231126410 BLTLDLYCSAWXFJ-PBONEIJZSA-N 485.493 0.400 0 10 JCAE CC[C@H](C)[C@H](C[C@H](O)CC(=O)O)OC(=O)C[C@H](O)C[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)[C@H](C)CC 248293879 VQFBAKAPQDNJNU-BSGWLZLVSA-N 494.578 0.181 0 10 JCAE biogenic 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CC(=O)NCC(=O)N1CCCN(C(=O)N[C@H](C)c2ccc(OCC(=O)NC3CC3)cc2)CC1 1222168002 HHDBPSZPPNAPFR-MRXNPFEDSA-N 459.547 0.785 0 10 JCAE CC(C)N(CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](C(N)=O)C1)C(C)C 1287964321 FDBZOEWKAWJLQJ-ROUUACIJSA-N 485.655 0.432 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1CCOc1ncccc1Cl 1288159486 DLHZSXUXSMIGSF-UHFFFAOYSA-N 478.985 0.754 0 10 JCAE CC(C)OC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2([S@](C)=O)CC2)CC1 1288349090 HLMRFEGWOQEEFQ-INZIPBBXSA-N 489.664 0.916 0 10 JCAE C/C(=C/C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)c1cnccn1 1290456846 PZYYYCPISZUFFJ-VKAVYKQESA-N 458.544 0.645 0 10 JCAE CC1(C)C(=O)Nc2ccc(C(=O)N3CCN(S(=O)(=O)[C@H]4CCS(=O)(=O)C4)CC3)cc21 1291777550 IBMVFFBVUYTPPQ-AWEZNQCLSA-N 455.558 0.191 0 10 JCAE CC(=O)NC[C@@H]1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@@H]3CCCO3)c2)CCO1 1293749385 BXZWQKZGDLYJJC-JKSUJKDBSA-N 459.952 0.774 0 10 JCAE CCN(CC)[C@H](C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1295550040 ASOMNBPSGVPEKJ-OWCLPIDISA-N 479.673 0.089 0 10 JCAE CN(CC(=O)NC[C@@H](Cc1cccc(F)c1)C(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1297459722 CVGHXEBKUVCMRX-IEBWSBKVSA-N 455.552 0.078 0 10 JCAE CN(CCN1CCOCC1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCN1CCCCCC1=O 1298737474 BVMLLMVBEPJUPO-IBGZPJMESA-N 482.651 0.741 0 10 JCAE COc1ccc(C)cc1CN1CCN(c2nnc(C(=O)NC(C)C)n2CC(=O)N2CCOCC2)CC1 1299990165 DTKKLCCVXUHOBY-UHFFFAOYSA-N 499.616 0.914 0 10 JCAE COCCN1CCN(c2nnc(C(=O)NC(C)C)n2Cc2nnc3n2CCCCC3)C[C@@H]1C 1301874073 CZLPNKPNPWBSCG-KRWDZBQOSA-N 459.599 0.939 0 10 JCAE CC(C)(C)c1nnc(N2CCC[C@@H](CNS(C)(=O)=O)C2)n1CC1(O)CCS(=O)(=O)CC1 1302075913 AIYHTVRIUDRBGY-HNNXBMFYSA-N 477.653 0.281 0 10 JCAE CS(=O)(=O)NC[C@H]1CCCN(c2nnc(C3CC3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)C1 1302486154 GCIPVIIGOJWILV-HUUCEWRRSA-N 460.626 0.203 0 10 JCAE CS(=O)(=O)NCCn1c(Cc2ccccc2F)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1302500109 FGGNIXXGLVFCAP-GOSISDBHSA-N 480.566 0.385 0 10 JCAE C[C@H]1CCCN1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1303858564 DADUVANDBOXNKR-RBUKOAKNSA-N 496.682 0.117 0 10 JCAE C[C@@](O)(CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(S(C)(=O)=O)CC1)c1ccccc1 1303878316 CIWWKLZKDZJTSX-LAUBAEHRSA-N 462.576 0.609 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN(C)C(C)C)CC1 1313649049 HBGJWNKTLUJKSW-LJQANCHMSA-N 483.683 0.511 0 10 JCAE CCN(CCCn1c(-c2ccc3c(c2)OCO3)nnc1N1CCO[C@H](C(=O)NC)C1)S(C)(=O)=O 1313798775 FGJKVEVBRZODGS-SFHVURJKSA-N 494.574 0.297 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3ccccc3)n2CCCn2cc(CO)nn2)C1 1314005624 CJVMHBQIUUNGBO-SFHVURJKSA-N 460.564 0.637 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc([C@@H]2CCC(=O)N2)n1C[C@@](C)(O)c1ccccc1Cl 1314874793 GQVAFAFOPDMRMW-HNAYVOBHSA-N 470.983 0.776 0 10 JCAE CC(C)(C)C(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2COCCO2)CC1 1359487694 BHUCSDOLBNWJAL-HOTGVXAUSA-N 455.581 0.290 0 10 JCAE CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(N2CCNC(=O)C2)n1C[C@H]1CCCN1S(C)(=O)=O 1359559066 BOJNYTNWDBCGIE-CVEARBPZSA-N 497.622 0.710 0 10 JCAE CC(C)CO[C@@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCCN2S(C)(=O)=O)C1 1360056895 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CC(C)(C)OC(=O)N[C@@H]1CC[C@@](NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)(C(=O)O)C1 2322981631 BJOBUMUALCPYJU-WZLMPAMKSA-N 459.540 0.818 0 10 JCAE CCOC(=O)N1CCC(NC(=O)[C@H](CC(N)=O)NC(=O)C=Cc2ccc(OC)c(OC)c2)CC1 2330094829 XNTHDOUXLDSTEP-KRWDZBQOSA-N 476.530 0.814 0 10 JCAE COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)N3CCC(C(N)=O)CC3)C(=O)[C@H]1C2 43732634 RLZJVACGOOBUEK-QGZVFWFLSA-N 458.515 0.897 0 10 JCAE COCCCNC(=O)c1ccc(NCC(=O)N2CCNC(=O)[C@H]2CC(=O)OCC(C)C)cc1 66088646 CXBIYKWULPNGKL-LJQANCHMSA-N 462.547 0.781 0 10 JCAE CC(=O)OC[C@]1(O)[C@H]2CC[C@@H]3[C@@]45CCCC(C)(C)[C@@H]4[C@H](OC(C)=O)[C@@](O)(OC5)[C@@]3([C@H]2O)[C@H]1O 257526791 QVVHQFHGOUAXTG-AEZMXWCXSA-N 468.543 0.505 0 10 JCAE biogenic O=c1c(-c2ccc3c(c2)OCCCO3)coc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 504253258 IENZDLRFOZZESC-SMQFJCFBSA-N 472.446 0.800 0 10 JCAE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Cl)=C(N(C)C3CCN(C)CC3)C2=O)cc1 526700496 WVUXGDGVFKIGCK-UHFFFAOYSA-N 454.936 0.861 0 10 JCAE 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COc1ccc(CN2CC[C@@H](NC(=O)N[C@H]3CCCN(CCN4CCOCC4)C3)C2=O)cc1 1221957623 HOACOSMHKJFIIG-RBBKRZOGSA-N 459.591 0.892 0 10 JCAE O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)CCS2(=O)=O 1226315965 GCCXMDWFFLYQNP-UHFFFAOYSA-N 458.544 0.345 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC[C@@]3(CCS(=O)(=O)C3)C2)c1 1272890497 AMRSXOMDPPDNMR-LJQANCHMSA-N 459.590 0.306 0 10 JCAE CC(=O)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCCC2(C)C)CC1 1286914176 AXCAWPYTGQLYON-VBKZILBWSA-N 456.613 0.934 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCS(=O)(=O)CC2)n1CCN(C)c1ccccc1 1288879357 DSSUGOCCYVWDRY-OAHLLOKOSA-N 456.594 0.260 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc(Cc2cccnc2)n1CCNS(=O)(=O)c1ccccc1 1291191996 CKGDKQZDQYLGSL-QGZVFWFLSA-N 469.571 0.909 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3cnn(-c4ccccc4)c3)n2CC(=O)N(C)CC)CC1 1296290568 HIABXFPOUWBGHF-UHFFFAOYSA-N 479.589 0.867 0 10 JCAE CCO[C@]1(c2nnc(N(C)CC(=O)N3CCOCC3)n2C[C@@]2(OC)CCOC2)CCOC1 1296521781 GEJCZZMIOYZFMA-LEWJYISDSA-N 453.540 0.031 0 10 JCAE 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471.672 0.918 0 10 JCAE CCCN(C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@@]1(O)CCS(=O)(=O)C1 1306769658 FRNMDXXHJIZMLX-IBGZPJMESA-N 471.605 0.591 0 10 JCAE CO[C@H](C)c1nc(CN2CCCN(S(=O)(=O)CCS(=O)(=O)N(C)C)CC2)cs1 1309260138 CMNBDBOUGMMVMH-CQSZACIVSA-N 454.640 0.579 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc(C(=O)N3CCCC3)n2CCNC(=O)C(C)(C)C)CC1 1314536230 GSBUYNKAPYVJJC-UHFFFAOYSA-N 497.666 0.927 0 10 JCAE CN(C)C(=O)C1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@@H](C(N)=O)C2)CCCC1 1314627479 BDFRUPGTXXESHJ-HZPDHXFCSA-N 466.608 0.531 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCN2C[C@@H](C)O[C@H](C)C2)C1 1314965960 GYYVLUFJFUSYIV-PZTGFMGMSA-N 485.655 0.350 0 10 JCAE COc1ccc(C(=O)Nc2cccn(CCS(C)(=O)=O)c2=O)cc1S(=O)(=O)N(C)C 1358115711 HWJVZCMYDPNPNN-UHFFFAOYSA-N 457.530 0.404 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c(Nc3ccn(C)n3)nnc2[C@@H]2CN(S(C)(=O)=O)CCO2)C1 1359372512 FYAWTVCJHGJQJC-HOTGVXAUSA-N 466.568 0.347 0 10 JCAE CC(=O)N1CCN(CCn2c(Cc3csc(C)n3)nnc2N2CCN(C(C)=O)C[C@@H]2C)CC1 1359401768 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488.522 0.964 0 10 JCAE CS(=O)(=O)CCC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 1867020064 SYOBWFWBUCETHM-QGZVFWFLSA-N 471.532 0.574 0 10 JCAE CC(C)C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)NCC(=O)NCCCC(=O)NC3CC3)cc2C1=O 1867462900 YKQWMXXFHFXDKZ-GOSISDBHSA-N 486.525 0.687 0 10 JCAE CCN1CCN(c2nc(NC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)n(C)n2)CC1 1870043346 SKQCFNPTILWJND-UHFFFAOYSA-N 461.523 0.351 0 10 JCAE CCOC(=O)N1CCN(c2nc(=NC(=O)c3ccco3)n([C@H]3CCS(=O)(=O)C3)[nH]2)CC1 1870071996 FNWPBHOLPBNYIK-ZDUSSCGKSA-N 452.493 0.183 0 10 JCAE COCCN(CCOC)Cc1cc(=O)c(OCC(=O)N2CCC(C)CC2)cn1CCOCCO 1870495448 PCGJZIPLCPPBFV-UHFFFAOYSA-N 483.606 0.589 0 10 JCAE CN1CCN(Cc2cc(=O)c(OCC(=O)N(C)Cc3ccccc3)cn2CCOCCO)CC1 1870506788 DFXHZMDNJBXMMQ-UHFFFAOYSA-N 472.586 0.642 0 10 JCAE CC(C)NC(=O)COc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(C)CC2)cc1=O 1870511475 CSAPJMVRZDBHEA-UHFFFAOYSA-N 491.614 0.195 0 10 JCAE COCCNC(=O)COc1cn(CCCCCCO)c(CN2CCC(CO)CC2)cc1=O 1870524497 REPZZYYEDPVRBY-UHFFFAOYSA-N 453.580 0.747 0 10 JCAE CC(=O)NCCn1cc(OCC(=O)Nc2nnc(C)s2)c(=O)cc1CN1C[C@@H](C)O[C@H](C)C1 1870572190 PAZZOAZWQVDDOE-ZIAGYGMSSA-N 478.575 0.771 0 10 JCAE COCCNC(=O)COc1cn(CCOCCO)c(CNc2ccc3c(c2)OCO3)cc1=O 1870966343 BJUZGGJSNSBLGX-UHFFFAOYSA-N 463.487 0.339 0 10 JCAE CN1C(=O)c2ccc(N=c3[nH]c(N4CCN(c5ccccc5)CC4)nc(=NCCO)[nH]3)cc2C1=O 1871632021 ASPBZIDDWSIUEF-UHFFFAOYSA-N 474.525 0.416 0 10 JCAE C[C@H](O)CN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2cccc(OCc3ccccc3)c2)[nH]1 1871634668 GVTSHRGNELKSKV-IBGZPJMESA-N 479.585 0.945 0 10 JCAE CC(=O)NCCN=c1nc(Nc2ccc(N(C)C)cc2)[nH]c(N2CCC3(CC2)OCCO3)n1 1871694574 HIHFWVQQXPCLNG-UHFFFAOYSA-N 456.551 0.994 0 10 JCAE Cc1ccc(Nc2nc(=N[C@H]3CCS(=O)(=O)C3)[nH]c(=N[C@H]3CCS(=O)(=O)C3)[nH]2)cc1C 1871738715 GVGZFJPJKOHLMW-HOTGVXAUSA-N 466.589 0.274 0 10 JCAE COC(=O)CC1CCN(C(=O)[C@H]2CC(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)CC1 1873008109 DILDBNKKFXZJCO-KRWDZBQOSA-N 451.545 0.527 0 10 JCAE Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)CC1 1873011023 GZBCFIJILCDXOD-OAHLLOKOSA-N 475.527 0.641 0 10 JCAE CC(=O)N1CCN(c2ncnc3c2cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)n3C)CC1 1873568260 PSAVLJMZOHPXLU-UHFFFAOYSA-N 485.570 0.257 0 10 JCAE CCCn1c(C(=O)NCCN2C(=O)CSC2=O)cc2c(N3CCC(C(N)=O)CC3)ncnc21 1873576150 LNXGKQMATVKSES-UHFFFAOYSA-N 473.559 0.968 0 10 JCAE O=C(NCc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc(O[C@@H]2CCOC2)nc1 1889564028 FCZBIJDEBYFDET-QGZVFWFLSA-N 455.519 0.801 0 10 JCAE O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 1889865246 DCHQOUCLMJHIKZ-GOSISDBHSA-N 494.552 0.786 0 10 JCAE O=C(C1CCN(S(=O)(=O)C2CC2)CC1)N1CC(Cn2nc(-c3cccnc3)ccc2=O)C1 1890086311 YRYLBTWTVSCKKS-UHFFFAOYSA-N 457.556 0.968 0 10 JCAE Cn1c(=O)c2cc(C(=O)N3CC[C@@H](C(=O)N4CCOCC4)C3)n(Cc3ccccc3)c2n(C)c1=O 1891179873 WJPAUHNDTARYRY-GOSISDBHSA-N 479.537 0.408 0 10 JCAE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 1911439631 JBXVFASNMXAASZ-RMEBNNNOSA-N 461.581 0.795 0 10 JCAE CC(C)(C)OC(=O)NCCNc1cnn(C[C@@H](O)CN2C(=O)c3ccccc3C2=O)c(=O)c1 1994840560 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CCCS(=O)(=O)C[C@H](C)NS(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2270537905 RLNJRFACNPEGKA-DZGCQCFKSA-N 450.535 0.499 0 10 JCAE COC(=O)[C@@H](CS(=O)(=O)N[C@@H]1CCS(=O)(=O)[C@H](C)C1)NC(=O)OCc1ccccc1 2286040485 KGRYURDRHBIZNJ-FVQBIDKESA-N 462.546 0.340 0 10 JCAE CC(C)(C)OC(=O)N[C@H](C(=O)NC[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)[C@H]1CCCO1 2312323041 DCPMKKVSBZKFTA-ARKGTOAJSA-N 459.540 0.516 0 10 JCAE CC(C)(C)OC(=O)NCCC[C@@H](NC(=O)[C@@]1(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1O)C(=O)O 2332493638 CEBYDMCOXGJPAM-HKZYLEAXSA-N 475.539 0.594 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)N1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1 2370206685 SLBSEQRFXSLMIB-UHFFFAOYSA-N 486.610 0.778 0 10 JCAE Cn1nnc(Br)c1S(=O)(=O)NC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1 2380206989 UZLGSRKSJFQJMT-UHFFFAOYSA-N 468.330 0.710 0 10 JCAE COc1ccc(N2C(=O)CCCC2=O)cc1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1 12203192 MEVYLTPLOKHAJX-UHFFFAOYSA-N 481.552 0.907 0 10 JCAE O=C1NCCC[C@H]1NC(=O)[C@H]1CN(C(=O)NC2CCCCC2)CCN1C(=O)c1cccnc1 25430359 BYQXOQTVZMUPFM-RTBURBONSA-N 456.547 0.645 0 10 JCAE biogenic O=S(=O)(N[C@@H]1CO[C@H]2[C@@H](n3nnnc3-c3ccc4c(c3)OCO4)CO[C@@H]21)c1cccs1 36364567 OFXTZQURANZSIJ-AWBCAMRRSA-N 463.497 0.816 0 10 JCAE biogenic O=S1(=O)CC[C@@H](CNC(=S)OCCCCOC(=S)NC[C@H]2CCS(=O)(=O)C2)C1 40167412 XREWSNWXFCQHBO-OKILXGFUSA-N 472.676 0.418 0 10 JCAE O=C(NC[C@@H]1CCS(=O)(=O)C1)Nc1ccccc1NC(=O)NC[C@@H]1CCS(=O)(=O)C1 227140332 QCZLCQWGMUSQPA-KBPBESRZSA-N 458.562 0.799 0 10 JCAE Cn1cc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(CCOCCO)CC2)cn1 238860001 KMHMMFMRGRXFOV-UHFFFAOYSA-N 461.548 0.295 0 10 JCAE CC(C)[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)NCCC(=O)N[C@H]1CCS(=O)(=O)C1 504990105 BEICOPIUXDHWGW-WMZOPIPTSA-N 456.540 0.459 0 10 JCAE CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)Nc1cccc(N2CCS(=O)(=O)CC2)c1 519180685 AMSFXOIIWOFWIA-LJQANCHMSA-N 451.593 0.986 0 10 JCAE O=C1CCc2cc(S(=O)(=O)N3CCN(c4cc(N5CCOCC5)cnn4)CC3)ccc2N1 585492519 ZPQRJVUNDGTFBZ-UHFFFAOYSA-N 458.544 0.709 0 10 JCAE CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C(=O)NC1CCN(C(=O)CC(F)(F)F)CC1 727038804 FPGUUPSKPSSVHJ-UHFFFAOYSA-N 490.504 0.886 0 10 JCAE Cc1ccc(C(=O)N2CCN(C(=O)c3cc(C)c4c(=O)n(C)c(=O)n(C)c4n3)CC2)cc1F 1125177587 IDNNRVBRRWAKLL-UHFFFAOYSA-N 453.474 0.986 0 10 JCAE C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCS(=O)(=O)N3CCCC3)cc2)C[C@@H](C)O1 1134191939 FOLLWDVELXBGQP-HZPDHXFCSA-N 459.590 0.640 0 10 JCAE CCc1ccccc1O[C@H](C)C(=O)N1CCN(C(=O)[C@@H]2CCCN(S(N)(=O)=O)C2)CC1 1136770083 HNBRXAHSMONTAJ-SJLPKXTDSA-N 452.577 0.603 0 10 JCAE C[C@H](C(=O)NCCS(=O)(=O)NC[C@@H]1CCCCO1)N1CCN(c2ccc(F)cc2)CC1 1136814368 BYSFGPZZHUGYDY-XLIONFOSSA-N 456.584 0.941 0 10 JCAE CS(=O)(=O)CC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CC(OC(F)F)C1 1139384128 FYBCPNZNTBTLKC-JOZWUWCOSA-N 452.501 0.830 0 10 JCAE Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N(C)CCN(C)C2CCN(C)CC2)C1 1144203920 HDLVPZOFMCCYOJ-SFHVURJKSA-N 454.641 0.912 0 10 JCAE Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)N1CCC[C@@H](CNC(=O)C(F)(F)F)C1 1160258417 CLSZXBDIKCBJDL-YPMHNXCESA-N 453.487 0.621 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@H](NC(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)C1 1165777733 FJTQDZOHVVSDFP-KBPBESRZSA-N 452.533 0.813 0 10 JCAE O=C(OCc1ccccc1)N1CCN(S(=O)(=O)CCN[C@@H](CO)[C@H]2CCCOC2)CC1 1195134280 AYNQHFPSUVUHLQ-PMACEKPBSA-N 455.577 0.648 0 10 JCAE CNC(=O)c1ccc(C)c(NC(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1 1214378763 GDZJKJLJZGKWAU-OAHLLOKOSA-N 458.562 0.021 0 10 JCAE CS(=O)(=O)C1(CNC(=O)N2CCC(NS(=O)(=O)NCC(F)(F)F)CC2)CCC1 1227588018 AMGJJEGECFWBAW-UHFFFAOYSA-N 450.505 0.114 0 10 JCAE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CC[C@H]3NC(=O)CC[C@@H]3C2)cc1 1278598697 CTWMBRRLKRUCDC-IEBWSBKVSA-N 453.561 0.711 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCc2c[nH]nc2C)CCO1 1286945355 GXYVLRAJSLFHFC-MSOLQXFVSA-N 465.580 0.186 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(F)(F)F)[C@@H](C)C2)n1C[C@H]1COCCO1 1288868337 DNDFQOCBFRMBHG-IHRRRGAJSA-N 470.518 0.377 0 10 JCAE CCC(CC)NC(=O)c1nnc(N(C)C[C@@H]2CCN(C(C)=O)C2)n1C[C@H]1CCCN1S(C)(=O)=O 1292006467 HGMPDINNOJODCI-PKOBYXMFSA-N 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HOSNQTOJYZQNSF-NRFANRHFSA-N 463.560 0.730 0 10 JCAE CNC(=O)C1CCN(c2nnc(C(=O)NCc3ccc(Cl)cc3)n2C[C@@]2(O)CCN(C)C2)CC1 1554432262 GUARDGAGVRMNBK-HSZRJFAPSA-N 490.008 0.891 0 10 JCAE COCCN1C[C@H](Cn2c(-c3cnn(C)c3)nnc2N(C)CCN2C[C@H](C)O[C@H](C)C2)CC1=O 1555572810 GWTVHBXQTYABBG-CEXWTWQISA-N 474.610 0.719 0 10 JCAE C[C@H](CN1CCOCC1)N(C)S(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1 1561528392 FGOSYEAYALSUPU-CYBMUJFWSA-N 459.512 0.868 0 10 JCAE O=C(NC[C@@H](O)C1CCOCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 1566311203 FMECMGMMNJCKEU-GOSISDBHSA-N 454.545 0.762 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)Cc2cccc(F)c2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1611664364 CIWBHZCQRXMVBN-GDBMZVCRSA-N 488.611 0.945 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCN2CCOCC2)n1C[C@@](C)(O)c1ccco1 1611671676 CUBABUWCAGGIQB-HNAYVOBHSA-N 456.569 0.157 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](C(F)(F)F)C2)n1CC(=O)N1CCOCC1 1611693597 ATFCAORLHHNNHE-OLZOCXBDSA-N 468.502 0.526 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)OC[C@@H]3C2)n1CCN1CCCCCC1 1611710644 CFXANZHTJMOLAM-HOTGVXAUSA-N 455.585 0.405 0 10 JCAE C[C@H]1N(c2nnc(CNC(=O)c3cccs3)n2C[C@]2(O)CCS(=O)(=O)C2)CCOC1(C)C 1613024348 DHHVPRRLCPCLFQ-JLTOFOAXSA-N 483.616 0.823 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CCCN2CCC(O)CC2)CCN1CCOC 1614234405 BXZFNEFOSYIVJO-QUCCMNQESA-N 463.627 0.623 0 10 JCAE CCN1CCN(CCCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC[C@H](C(=O)OC)C2)CC1 1615887294 DBLGOEWIOFSJII-MSOLQXFVSA-N 485.655 0.305 0 10 JCAE CCNC(=O)C(C)(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](N2CCCC2=O)C1 1615902630 BVOSILGJMCBPNJ-HZPDHXFCSA-N 483.639 0.642 0 10 JCAE CCO[C@@]1(c2nnc(N3CCO[C@H](C(=O)NC)C3)n2Cc2ccc(NC(C)=O)nc2)CCOC1 1616261020 GLDJQJCVCHRNBQ-JTSKRJEESA-N 473.534 0.283 0 10 JCAE CCOCc1nnc(N2CCC(C(=O)N3CCOCC3)CC2)n1CCC(=O)N1CCOCC1 1616757992 HOVYDGIKOZRJRO-UHFFFAOYSA-N 464.567 0.139 0 10 JCAE CN(CC1CCCC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)nc1 1618080765 FQZHGRXGYYHRBB-SFHVURJKSA-N 477.591 0.780 0 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C[C@H](CNC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1)CN1CCOCC1 1676271022 HXJRPCKCWUPTCV-GOSISDBHSA-N 454.593 0.616 0 10 JCAE C[C@@H](CNC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1)CN1CCOCC1 1676271025 HXJRPCKCWUPTCV-SFHVURJKSA-N 454.593 0.616 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)CC(=O)N2CCOCC2)n1Cc1ccc(S(C)(=O)=O)cc1 1692498659 AJAUQSMWICIDQV-UHFFFAOYSA-N 478.575 0.163 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)N3CCOCC3)CC2)n1C[C@@]1(O)CCCC1(C)C 1692531660 DIWZCBAAWWIJIN-QHCPKHFHSA-N 477.610 0.932 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](S(C)(=O)=O)C2)n1CCOc1ccccc1 1692779072 DYIJIMDVIMWZBI-HOCLYGCPSA-N 457.578 0.591 0 10 JCAE CCN(CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCS[C@@H](C)C1)S(C)(=O)=O 1695741770 HPCLWFKNESSZKP-LSDHHAIUSA-N 465.667 0.794 0 10 JCAE CCOC(C)(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1695996377 COVWMZWXMHIOQZ-LSDHHAIUSA-N 479.625 0.049 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC[C@H](CC(N)=O)C3)n2Cc2ccc(F)cc2)C1 1698313227 FWFZXRKEXUEGBO-SJLPKXTDSA-N 480.566 0.890 0 10 JCAE CC(=O)N1CCN(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CC[C@H](OCC(C)C)C2)CC1 1706004690 AEOADEOQJMYIGL-UXHICEINSA-N 482.651 0.596 0 10 JCAE CC(=O)NC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H](C)N2CCOCC2)CC1 1706030479 AQOPWRUUOGEUIO-RDJZCZTQSA-N 454.597 0.006 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](CN3CCCCC3)C2)n1CCC(=O)N(C)C 1706870409 BLDQFZPJBHYQHP-SJORKVTESA-N 455.629 0.679 0 10 JCAE CC(C)[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)N2CCOCC2)CCS1 1706893489 FCMARYCSLHIROV-JKSUJKDBSA-N 474.653 0.715 0 10 JCAE CC[C@@]1(C)CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCN(C(C)=O)CC2)CCO1 1708851599 CVBCPKQZRCMONG-JXFKEZNVSA-N 471.628 0.058 0 10 JCAE CCN(C)C(=O)Cn1c(Cc2cn3ccccc3n2)nnc1N1CCN(CCOC)C(=O)C1 1709906827 DRNCFYAKSPSKRU-UHFFFAOYSA-N 454.535 0.290 0 10 JCAE CCOCc1nnc(N2CCCN(CC(=O)N3CCCC3)CC2)n1CC(=O)NCC(F)(F)F 1710722366 BHUUQJPXFUNNCX-UHFFFAOYSA-N 475.516 0.628 0 10 JCAE CCS(=O)(=O)NCCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](C(F)(F)F)C1 1710896925 HYRFAJJULKOFHZ-LBPRGKRZSA-N 454.475 0.221 0 10 JCAE CO[C@@]1(Cn2c(CC(C)(C)C)nnc2N2CCN(C(=O)CN3CCOCC3)CC2)CCOC1 1711627568 DLLQGCRKUFLSMV-HSZRJFAPSA-N 464.611 0.653 0 10 JCAE COc1cccc(Cl)c1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1 1711933710 GRGOGWIISGEUOW-INIZCTEOSA-N 484.966 0.258 0 10 JCAE COCC[C@@](C)(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(N2CCCC2=O)CC1 1712324276 CLFJQUARVDJXIU-HRAATJIYSA-N 469.608 0.559 0 10 JCAE COCCN1CCN(c2nnc(Cc3ccccc3OC)n2CC(=O)NCC(F)(F)F)CC1=O 1712488868 BAHQWOFNUXBJFS-UHFFFAOYSA-N 484.479 0.851 0 10 JCAE CC(=O)N1CCC(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)Cc2cnn(C)c2)CC1 1722757831 DOUCQCGJSGXEHL-CQSZACIVSA-N 452.585 0.517 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C2CC2)N(C)C)C1 1722832509 HGYZYFJLKGAEAC-SXLOBPIMSA-N 497.666 0.304 0 10 JCAE CC(C)(C)C(=O)NC[C@@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)N2CCOCC2)C1 1722877703 FFHWNXIPSKLTTI-IRXDYDNUSA-N 475.594 0.467 0 10 JCAE CC(C)C[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCOCC1)N(C)C 1723254106 CBHOOFBLVPVNFT-MSOLQXFVSA-N 458.629 0.814 0 10 JCAE CC(C)NC(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCCN(CC(=O)N2CCCC2)CC1 1723626846 CWAOPLHUHFJSES-UHFFFAOYSA-N 488.637 0.563 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H](C)[C@H](C)S(C)(=O)=O)n1C[C@@H]1CCC[C@@H](O)C1 1723920849 BEVHLPHBLPTGFD-ZVDSWSACSA-N 465.642 0.697 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](c3cccc(F)c3)C2)n1CCS(=O)(=O)N(C)C 1723928690 DDVLQGFYFZVAOT-GOEBONIOSA-N 488.611 0.913 0 10 JCAE CC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@H](C(N)=O)C2)CCOCC1 1724038856 AHRHKBBCKAGZSN-HZPDHXFCSA-N 470.596 0.129 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN3C(=O)CC[C@@H]3C2)n1Cc1cnn(CCOC)c1 1727227734 FTCWVRMLWHRTSA-GOSISDBHSA-N 458.567 0.899 0 10 JCAE CCc1nn(C)c(OC)c1Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)NC(C)C)CC1 1727481798 AYNRWCFOVQXAKD-SFHVURJKSA-N 487.609 0.229 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CCSC2)CC1 1728399351 CNXWJSFTJPOQHP-SJORKVTESA-N 487.696 0.632 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@H](CNS(C)(=O)=O)C3)n2CCC(C)(C)O)CCOC1 1728800642 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COc1c(C)c2c(c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)c1CC=C(C)CCC(=O)O)C(=O)OC2 2297732013 BYFGTSAYQQIUCN-QPCWVVJSSA-N 496.465 0.299 0 10 JCAE C[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H]1[C@@H](O)[C@@H](O)CCN1C(=O)OC(C)(C)C)C(=O)O 2310486383 YUULDBDOEJYHMB-XNJHUCFUSA-N 452.504 0.892 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](CC(=O)NC[C@@H]2[C@@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C1 2312327060 HQEZJGXLJZOBRX-DRXUAVOGSA-N 459.540 0.062 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)NCCO[C@H]1CCCN(C(=O)OC(C)(C)C)C1 2320914913 UMCHCAMHKWXZDZ-HNNXBMFYSA-N 461.556 0.767 0 10 JCAE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]1(C(=O)O)N1CCN(C)C[C@H]1CNC(=O)C(F)(F)F 2323377845 UVJFLXXATPJNNL-VFVRVIDISA-N 452.474 0.991 0 10 JCAE CC(C)(C)OC(=O)N1CC([C@](C)(NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C(=O)O)C1 2325252708 VTACJHHVXQRARU-RPNZERQGSA-N 459.540 0.627 0 10 JCAE CC(C)(C)OC(=O)NC[C@H](O)CC(=O)N1CCNC(=O)[C@H]1C1CN(C(=O)OC(C)(C)C)C1 2326795300 UFKZZYUDCMGWRU-GDBMZVCRSA-N 456.540 0.456 0 10 JCAE O=C(C=Cc1ccco1)Nc1nc(N2CCN(c3ncccn3)CC2)nn1[C@@H]1CCS(=O)(=O)C1 2332070891 XWCMRTTWVPQNOF-MRXNPFEDSA-N 484.542 0.999 0 10 JCAE CO[C@H]1CN(C(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)[C@](C)(CNC(=O)OC(C)(C)C)C1 2332893827 YHFOARCXSJKZNF-KGKOLLKUSA-N 473.567 0.858 0 10 JCAE CC(C)(C)OC(=O)N(CCO)CCC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H]2CS(=O)(=O)C[C@H]21 2342661249 GMHQHSFHRNPNIZ-CVEARBPZSA-N 491.607 0.851 0 10 JCAE CN(Cc1nn(C)nc1Br)C(=O)C1(S(C)(=O)=O)CN(C(=O)OC(C)(C)C)C1 2379804019 ZAJMKRJTKNFONM-UHFFFAOYSA-N 466.358 0.570 0 10 JCAE CC(C)NC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)N2C1 15708155 PICGOHFQADWCBG-OTWHNJEPSA-N 457.579 0.159 0 10 JCAE biogenic Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)NCC(C)(C)N1CCOCC1 16700897 ZRWWYAKRQZOHDJ-HNNXBMFYSA-N 459.590 0.697 0 10 JCAE O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)C(=O)N1CCN(CCO)CC1 20779952 BBFSRASXSDSOLH-UHFFFAOYSA-N 467.935 0.029 0 10 JCAE CN1C(=O)c2cc(C(=O)NCCCN3CCCC3=O)nn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 21876636 LPLPJGFRDNFIJA-XMMPIXPASA-N 484.532 0.925 0 10 JCAE O=C(N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1Oc1cccc(N2CCOCC2)c1)N1CCOCC1 25409355 NHRRMQKCYLNPNS-FYQPLNBISA-N 487.517 0.051 0 10 JCAE biogenic N#Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)[C@H](C(=O)N[C@@H]3CCCNC3=O)C2)cc1 25434628 SASRJIYKPMDPEV-RTWAWAEBSA-N 459.506 0.920 0 10 JCAE biogenic CC1(C)S[C@H]2[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O 25759455 JTWOMNBEOCYFNV-IATRGZMQSA-N 461.500 0.094 0 10 JCAE in-vitro Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)NCc3cccc(C(F)(F)F)c3)n(C)c2n(C)c1=O 33274184 CFONKYIJOPRXOW-UHFFFAOYSA-N 487.460 0.470 0 10 JCAE C[C@@H](O)[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)O 90636478 JQLLJQOABCECQW-ASSNKEHSSA-N 455.467 0.592 0 10 JCAE Cc1cc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ncccn3)CC2)ccc1F 210967462 NGQDWOKXNNFLKH-ZWKOTPCHSA-N 454.549 0.686 0 10 JCAE NS(=O)(=O)c1ccc(CCN[C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1 210972154 HJZIOPJUPDIMMB-QZTJIDSGSA-N 493.028 0.759 0 10 JCAE CN1CCN(C[C@H]2C[C@H](C(=O)NCCN3CCOCC3)CN(CCc3ccccc3)C2)CC1 215925266 UQUXIJAWXFKRDB-RPBOFIJWSA-N 457.663 0.863 0 10 JCAE CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](F)CC(=O)O)C(=O)O 256009175 WMXSCEWEQNQDLH-PKIAMQTDSA-N 493.485 0.268 0 10 JCAE CC(=O)N1CCN(C(=O)NC2CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)CC1 586095938 AZCTXESULUQTFK-UHFFFAOYSA-N 469.542 0.928 0 10 JCAE O=C(CCCN1C(=O)c2ccccc2C1=O)NCCNC(=O)N1CCN(c2ncccn2)CC1 586435480 MYRSBJLSLKXCLQ-UHFFFAOYSA-N 465.514 0.501 0 10 JCAE NC(=O)c1ccccc1OCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 729928234 CHFKEWZPAPWNML-UHFFFAOYSA-N 479.486 0.380 0 10 JCAE CCOC(=O)C=c1sc(=Cc2ccc(OC(F)(F)F)cc2)c(=O)n1CC(=O)N1CCOCC1 823229295 KDRTZPMHRZKDGD-UHFFFAOYSA-N 486.468 0.840 0 10 JCAE CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1 912685879 CICGSKNQNWGINR-NVXWUHKLSA-N 495.554 0.154 0 10 JCAE COCCN(C)S(=O)(=O)[C@@H]1CCCN(C(=O)[C@H](c2ccccc2)N2CCN(C)CC2)C1 1128568647 IDMVTBREEXWCMR-RTWAWAEBSA-N 452.621 0.874 0 10 JCAE O=C(NCC(F)(F)F)[C@@H]1CCN(S(=O)(=O)c2ccc(N3CCCS3(=O)=O)cc2)C1 1211600286 CWRZSSZRZIFCTH-GFCCVEGCSA-N 455.480 0.916 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCOC[C@@H]2C)CC1 1286840606 DCZKGOQDBMSXNQ-WMZOPIPTSA-N 468.624 0.348 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(F)(F)Br)CC1 1286879349 FKHQEDACTMSDQP-LLVKDONJSA-N 456.313 0.836 0 10 JCAE CC(C)(C)[S@](=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)CC[C@@H]2C1 1287084920 ADIRHURUSVJSSM-MJSDIWTKSA-N 457.622 0.538 0 10 JCAE CCN(CC)[C@H](C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)OC)CC1 1295378065 BJHUABRIMJTDIY-IAGOWNOFSA-N 487.627 0.230 0 10 JCAE O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC(O)(CN2CCOCC2)CC1 1295495361 BLNQIILDHQQMMM-UHFFFAOYSA-N 452.577 0.168 0 10 JCAE CCO[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cnn(CC)c2)C1 1296981300 IBAJNIPXQAMVPW-QZTJIDSGSA-N 467.596 0.881 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc(COc2ccc(F)cc2)n1CC1(C(N)=O)CCOCC1 1298205666 GVDALQCMUCNMBE-UHFFFAOYSA-N 490.536 0.573 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(CNC(=O)c3cccs3)n2Cc2cnccc2OC)CCO1 1299154037 CYWGEZRQKTYRCE-INIZCTEOSA-N 471.543 0.673 0 10 JCAE COCC[C@@](C)(O)Cn1c([C@H]2CCCCO2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1301447266 AWNGDLAWLJQDRJ-XMSQKQJNSA-N 450.584 0.708 0 10 JCAE CC(C)[C@@H]1OCC[C@@H]1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCNS(C)(=O)=O 1302792285 FGQAQHFVWGFKLN-PMPSAXMXSA-N 463.626 0.227 0 10 JCAE O=C(Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(CC(F)(F)F)CC1)NCC(F)F 1303068769 DCXGYMCBWIMCON-UHFFFAOYSA-N 476.410 0.991 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1Cc1nnc(C(C)(C)C)s1 1303408524 ALWXRLGYWCGHEA-UHFFFAOYSA-N 470.625 0.695 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@@H](C)[C@H](C)S(C)(=O)=O)n1Cc1ccc(O)cc1 1303802892 FMEUOCJJPPKRLK-IHRRRGAJSA-N 459.594 0.900 0 10 JCAE Cc1cc(NC(=O)CN2CCN(c3nnc(C(C)C)n3CCCS(C)(=O)=O)CC2)no1 1304246782 AFLXGRJUDCDSDU-UHFFFAOYSA-N 453.569 0.893 0 10 JCAE Cc1ccc(C(=O)NCCn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)Cc2cnn(C)c2)cc1 1304259961 HVGGWUIONQOLFZ-MRXNPFEDSA-N 474.591 0.997 0 10 JCAE Cc1cccc(-c2nnc(N(C)CC(=O)N3CCOCC3)n2CCNC(=O)c2ccco2)n1 1304452705 FGKJTJCJFCEVTC-UHFFFAOYSA-N 453.503 0.967 0 10 JCAE NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1309173819 AEZRWPSHBVJZOE-UHFFFAOYSA-N 453.542 0.384 0 10 JCAE CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1CCN(CCN(C)C)CC1 1313567760 FHLLTLDRMPSLIO-GOSISDBHSA-N 457.645 0.341 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(Cn3nc(C)cc3C)n2CCN2CCOC[C@H]2C)C1 1314006616 AHOPUEPFNQTMME-MOPGFXCFSA-N 480.639 0.378 0 10 JCAE CN(C)C(=O)C1(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@@H](C(N)=O)C2)CCCC1 1314627478 BDFRUPGTXXESHJ-CVEARBPZSA-N 466.608 0.531 0 10 JCAE CN(c1nnc(-c2cccnc2)n1CCCN1CCOCC1)C1CCN(S(C)(=O)=O)CC1 1314684424 ATHVHPJAYHIXRB-UHFFFAOYSA-N 463.608 0.923 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2ccccn2)C1 1315098103 FDKOAOJIIBIWOW-NVXWUHKLSA-N 464.548 0.248 0 10 JCAE COc1ccc(OC)c2c1CN(c1nnc(C(=O)N3CCCC3)n1CC(=O)NCC(F)F)C[C@@H]2O 1315522017 DUCKPQIBPMHSOP-AWEZNQCLSA-N 494.499 0.966 0 10 JCAE COC[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC2(CCN(C)C2=O)CC1 1315783799 BOXOBALQDGLPLK-SJORKVTESA-N 484.623 0.342 0 10 JCAE CS(=O)(=O)CCn1c(Cc2ccccc2F)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1316348721 FJWCBSWXZWPAIN-SFHVURJKSA-N 465.551 0.880 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCCCN2CCCC2)CC1 1359383111 SQORGCYKFVDRPM-QGZVFWFLSA-N 455.629 0.823 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(=O)NC(C)C)n3CCC(=O)NC(C)(C)C)C[C@@H]2C)CC1 1359397372 ATTOFVWRYKBMGW-HKUYNNGSSA-N 490.653 0.710 0 10 JCAE CC(C)Cc1nnc(N2CCC(N3CCNC3=O)CC2)n1C[C@H]1CCCN1S(C)(=O)=O 1359811906 CGVCJXWDGRGYDQ-QGZVFWFLSA-N 453.613 0.895 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H]2CCCc3c2cnn3C)n1C[C@]1(O)CCN(C)C1 1360650686 DBECBJQMZVQCQY-UVFQYZLESA-N 466.612 0.202 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCc3nn(C)c(=O)cc3C2)n1CCc1ccccc1F 1360689695 IAGMULDCOUAMCO-AWEZNQCLSA-N 475.550 0.927 0 10 JCAE CN(C)C(=O)CN1CCCN(C(=O)CCNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)CC1 1455699051 CMPYPKOOWCPWMN-QGZVFWFLSA-N 453.584 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473.621 0.754 0 10 JCAE COc1ccc(Br)cc1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCNC(=O)C1 1504139846 HMGJJPWAWABCDE-LBPRGKRZSA-N 484.376 0.936 0 10 JCAE COc1ccccc1Cc1nnc(N2C[C@H](OC)[C@H](OC)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1504409778 AQOJSTNKXCZYGC-LVCYWYKZSA-N 466.560 0.277 0 10 JCAE COC[C@H]1CN(c2nnc(Cn3nc(C)cc3C)n2CC2(S(C)(=O)=O)CCC2)CCO1 1504734533 HAVVNJALLSPEJY-QGZVFWFLSA-N 452.581 0.959 0 10 JCAE COCCN1C[C@H](Cn2c([C@@H]3CCCCO3)nnc2N(C)CCN2CCOCC2)CC1=O 1504899329 DRPJIGWVEDYOFW-MOPGFXCFSA-N 450.584 0.783 0 10 JCAE COCCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2C[C@H]3CC[C@H]2C3)CC1=O 1504908149 AJBKHWKWBSHVIB-QZWWFDLISA-N 454.597 0.620 0 10 JCAE CSC(C)(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](C)(C(N)=O)C1 1505155394 GMQNUBSWGHOKQP-ACJLOTCBSA-N 460.626 0.454 0 10 JCAE CC(C)N1CCO[C@H](CN2CCN(c3nnc([C@H]4CCC(=O)N4)n3C[C@](C)(O)C(C)C)CC2)C1 1509577324 ARJRTSFXLBUWJD-REHUZNOOSA-N 477.654 0.867 0 10 JCAE CC[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@@H](C)N2CCOCC2)CCN1CCOC 1514106727 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475.590 0.509 0 10 JCAE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)NC3CCCCC3)cn2CCOCCO)CC1 1870493937 KYNOHJIQCKGZJA-UHFFFAOYSA-N 478.590 0.349 0 10 JCAE O=C(COc1cn(Cc2cccnc2)c(CN(CCO)CCO)cc1=O)Nc1ccccn1 1870499488 JMBLJZXAOQLOHS-UHFFFAOYSA-N 453.499 0.491 0 10 JCAE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)NC(C)C)cn2CCCN2CCCC2=O)CC1 1870509278 KDEIZOGCQRXOBW-UHFFFAOYSA-N 475.590 0.428 0 10 JCAE COCCNC(=O)COc1cn(CCCO)c(CN2CCN(c3ccccc3OC)CC2)cc1=O 1870526152 VBCHCMUCQNYWLK-UHFFFAOYSA-N 488.585 0.703 0 10 JCAE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)NC[C@@H]3CCCO3)cn2Cc2ccccn2)CC1 1870545101 CEUDTNNEWJVDGP-QFIPXVFZSA-N 483.569 0.630 0 10 JCAE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)Nc3nnc(C)s3)cn2CCCCCO)CC1 1870572479 RMLPVAXDSJXJOY-UHFFFAOYSA-N 492.602 0.852 0 10 JCAE C[C@H]1C[C@@H](C)CN(Cc2cc(=O)c(OCC(=O)N3CCOCC3)cn2CCOCCO)C1 1870583404 GDRQOXPUSSNRGF-KDURUIRLSA-N 451.564 0.573 0 10 JCAE CC(=O)c1cccc(NC(=O)COc2cn(CCCO)c(CN(CCO)CCO)cc2=O)c1 1870645228 QRLMSODEAZWXDP-UHFFFAOYSA-N 461.515 0.237 0 10 JCAE NC(=O)COc1cn(CCOCCO)c(CN2CCN(c3ccccc3Cl)CC2)cc1=O 1870668067 OVQUNRTYNUEJCL-UHFFFAOYSA-N 464.950 0.697 0 10 JCAE CCOCCOC(=O)COc1cn(CCN(CC)CC)c(CN2CCN(C)CC2)cc1=O 1870670711 MRCOBSJICZRVEJ-UHFFFAOYSA-N 452.596 0.896 0 10 JCAE COc1ccc(N=c2[nH]c(N3CCN(c4ncccn4)CC3)nc(=NC[C@@H](C)O)[nH]2)cc1OC 1871541916 KREWYDPUZNAOSW-OAHLLOKOSA-N 467.534 0.386 0 10 JCAE OCCOCCN=c1nc(N2CCC3(CC2)OCCO3)[nH]c(=Nc2ccc3cc[nH]c3c2)[nH]1 1871589557 XLEGNJVEDMTHGE-UHFFFAOYSA-N 455.519 0.704 0 10 JCAE CC(=O)N1CCN(c2nc(=NCCN3C(=O)CSC3=O)[nH]c(=Nc3cccc(C)c3)[nH]2)CC1 1871652104 XGDZFOSECPKJNK-UHFFFAOYSA-N 470.559 0.543 0 10 JCAE CCN(CC)CCNC(=O)c1ccc(Nc2nc(=NCCCO)nc(N(C)CCO)[nH]2)cc1 1871704729 FHKUTBVAEXVLGZ-UHFFFAOYSA-N 460.583 0.332 0 10 JCAE c1cnc(N2CCN(c3nc(=NC[C@H]4CCCO4)[nH]c(=Nc4ccc5c(c4)OCCO5)[nH]3)CC2)nc1 1871711695 QLMZTCNJEYXBSR-GOSISDBHSA-N 491.556 0.938 0 10 JCAE Cc1cc(C)n2[nH]c(=NC(=O)COc3nonc3CC(=O)NCc3ccc(O)cc3)nc2n1 1872650784 DXWKHMQZRYHVQJ-UHFFFAOYSA-N 452.431 0.128 0 10 JCAE CC[C@H](C)N1C[C@@H](C(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)CC1=O 1872904924 CAONLRRNEXJNAJ-LPHOPBHVSA-N 478.615 0.878 0 10 JCAE CCN(CC)CCN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)CC1=O 1872963743 NEVNKGHWZPETNY-GOSISDBHSA-N 466.604 0.718 0 10 JCAE CN(C)CCNC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2)CC1 1873016065 GUACKPOUDGEZHL-INIZCTEOSA-N 485.507 0.760 0 10 JCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2cnc3c(N4CCOCC4)nc(Cl)nc32)cc1 1874019243 FTDONLWZDAXBPI-UHFFFAOYSA-N 493.933 0.780 0 10 JCAE Cc1cnc2n(c1=O)[C@H](CC(=O)N1CCN(c3ccc(N4CCOCC4)nn3)CC1)CS2 1889501432 CMGWXXRTCVEJGF-MRXNPFEDSA-N 457.560 0.564 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@](O)(CNS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)C1 1927891703 UYNLCLMCUUXVPD-NRFANRHFSA-N 467.544 0.964 0 10 JCAE COc1ccc(C2=CC(=O)O[C@H]2Cc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1 2054623592 IOVBNDMOPKKFCH-IWAQDRFTSA-N 474.462 0.131 0 10 JCAE C[C@H](OCc1ccccc1)[C@H](NC(=O)[C@]1(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1O)C(=O)O 2076828034 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CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 44170889 DUXJAHFLYZUOPT-CXRJOHDQSA-N 477.422 0.366 0 10 JCAE CNC(=O)CS(=O)(=O)C1CCN(C(=O)c2cc(-c3cc(OC)ccc3OC)nn2C)CC1 96377024 AMTBPNDPRFPTPE-UHFFFAOYSA-N 464.544 0.870 0 10 JCAE Cc1nc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)cn1C 238951722 XBJVSPOQABWWGK-UHFFFAOYSA-N 493.611 0.649 0 10 JCAE CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CN[C@H]3CCS(=O)(=O)C3)c2)CC1 257622697 AWEBKXSEKQXHBA-KRWDZBQOSA-N 472.585 0.610 0 10 JCAE Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CC(N)=O)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 504677711 RFEYWZJTNQNLBB-KGIZNGARSA-N 476.489 0.828 0 10 JCAE biogenic CN(C)S(=O)(=O)c1ccc(C(=O)[C@@H]2C[C@H](NC(=O)CNC(=O)c3ccccc3)CCN2)cc1 585828023 MKHIMKQJKQLCAZ-QUCCMNQESA-N 472.567 0.786 0 10 JCAE CC(=O)NCCCNC(=O)Nc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 586590761 KBOURIKWGUDXPY-UHFFFAOYSA-N 461.544 0.954 0 10 JCAE CNS(=O)(=O)c1cccc(NC(=O)C(=O)NCc2ccc(CN3CCC(O)CC3)cc2)c1 591851578 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1286867848 HDSIUGJVFIIZOV-GUNSETOZSA-N 457.622 0.540 0 10 JCAE CC(C)(C)Cc1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1CCNC(=O)C1CC1 1287031871 FFDKCDHRKLIGAS-UHFFFAOYSA-N 461.611 0.374 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H](C(C)C)N2CCOCC2)CC1 1288248561 ALZWCGWNYVMBLJ-HXUWFJFHSA-N 492.669 0.420 0 10 JCAE C[C@@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1)Oc1ccccc1F 1288651149 FHNIFSQQQAYJPS-YJBOKZPZSA-N 496.565 0.544 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc(C(=O)Nc2ccccn2)n1C[C@@]1(O)CCO[C@@H]1C 1288724406 GGWIONGGPDLPPT-LPMFXHHGSA-N 452.537 0.335 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(N(C)S(C)(=O)=O)CC2)n1CCc1cccnc1 1288825387 DKDCXPWBAGLXSI-OAHLLOKOSA-N 485.636 0.386 0 10 JCAE CC1(C)CN(CCn2c([C@H]3CCC(=O)N3)nnc2N2CCCC[C@@H](S(C)(=O)=O)C2)CCO1 1289042976 HIPVOYSHFRPONX-IAGOWNOFSA-N 468.624 0.744 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(CNC(=O)c2cccs2)n1C[C@H]1CCCCS1(=O)=O 1291193402 AXHVFCWHGFVAJV-LSDHHAIUSA-N 480.616 0.904 0 10 JCAE 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0.819 0 10 JCAE CC[C@@H]1CN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CCS(=O)(=O)NC)CCO1 1306399890 GFZWTZWRKCHWKJ-OAHLLOKOSA-N 457.578 0.513 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCN(CC(F)(F)F)C2)C1 1314006412 AFLQZOLSUROHFP-ZNMIVQPWSA-N 493.556 0.631 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(Cc3ccncc3)n2CCN2CCSCC2)C1 1314008809 GQMDIOSKGMVGSD-GOSISDBHSA-N 465.649 0.831 0 10 JCAE CCOC1CC(O)(Cn2c(C(=O)Nc3ccccn3)nnc2N(C)CC(=O)N2CCOCC2)C1 1314250952 GLBSUPXSDVZRHV-UHFFFAOYSA-N 473.534 0.150 0 10 JCAE CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNS(C)(=O)=O)C1 1314623547 FMTPFSNFHVYVGR-CABCVRRESA-N 485.611 0.614 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(N(C)C)CCCC2)C1 1315097867 BBBVZEGKGZYJHP-SJORKVTESA-N 484.623 0.485 0 10 JCAE CS(=O)(=O)NCCn1c(Cc2ccccn2)nnc1N1CCN(C[C@@H](O)c2ccccc2)CC1 1316361724 DAXOCCLOGUHKEP-OAQYLSRUSA-N 485.614 0.669 0 10 JCAE CC(C)CN1C[C@@H]2CN(c3nnc([C@@H](C)NS(C)(=O)=O)n3Cc3cnn(C)c3)CCN2C1=O 1360007914 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COc1ccc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCCCCO)[nH]2)cc1Cl 1871680706 IHMNEHYOVFLYHQ-UHFFFAOYSA-N 465.986 0.810 0 10 JCAE COC(=O)c1ccccc1N=c1nc(N2CCN(C(C)=O)CC2)[nH]c(N2CCN(C(C)=O)CC2)n1 1871733853 JIFYXNHSNNVMQG-UHFFFAOYSA-N 482.545 0.161 0 10 JCAE CCOC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N(CCO)CCO)cc1 1872723039 MXGJTJJNAMJXSN-UHFFFAOYSA-N 466.512 0.856 0 10 JCAE CC(C)OCCCN1C[C@H](C(=O)N2CCC(C(=O)NCCN3CCOCC3)CC2)CC1=O 1872932621 OPXLVYRXBJIAOA-HXUWFJFHSA-N 452.596 0.337 0 10 JCAE CN(C)CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1CC(=O)N(CCN2C(=O)CSC2=O)C1 1872959806 ONYRZHNUAMHAFV-MRXNPFEDSA-N 476.555 0.849 0 10 JCAE CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1 1873004239 CUXUGJOHEZOMJF-LPHOPBHVSA-N 456.524 0.386 0 10 JCAE Cc1cc(N2CCN(C(=O)[C@@H]3CCCCN3S(C)(=O)=O)CC2)nc(N2CCOCC2)n1 1889704132 JWCGKXDMCJYWIU-KRWDZBQOSA-N 452.581 0.084 0 10 JCAE CC(C)(C)OC(=O)N1CCC(CO)(NC(=O)[C@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2O)CC1 1890524777 ILDWJTMOWKCTGK-NYHFZMIOSA-N 473.567 0.597 0 10 JCAE O=S(=O)(Nc1c(I)ncnc1I)N1CC[C@H](O)C1 2057387930 WTXSERXLJLFZSR-YFKPBYRVSA-N 496.068 0.409 0 10 JCAE N[C@H]1CCOC[C@@H]1C(=O)Nc1c(I)ncnc1I 2057388775 JPKDDJWOTRMHHC-WDSKDSINSA-N 474.040 0.988 0 10 JCAE C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN2C(=O)[C@H](NC(=O)OC(C)(C)C)C[C@@H]2C1 2080726929 JZBYWHIZBARBMC-TUVASFSCSA-N 456.540 0.597 0 10 JCAE CC(C)(C)OC(=O)N[C@@]12CC[C@@](CNC(=O)[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)(C1)OC2 2136173975 SQLNRHKNIXRECK-WRJWKURHSA-N 471.551 0.660 0 10 JCAE CC(C)(C)OC(=O)N1CCN(C(=O)CNC(=O)[C@@H]2C[C@H](O)CCN2C(=O)OC(C)(C)C)CC1 2136275767 FYAZXGSAZMLWNX-CVEARBPZSA-N 470.567 0.942 0 10 JCAE Cn1cc(S(N)(=O)=O)c(NS(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)n1 2146009782 HNHLWVFVQXNALC-UHFFFAOYSA-N 455.518 0.276 0 10 JCAE CC(C)(C)OC(=O)NC1CCN(CC(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CC1 2225607588 BXBMFKVIVYVNHW-SOLBZPMBSA-N 472.583 0.433 0 10 JCAE CN1CCC(CC(=O)NC[C@@H]2[C@@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)(NC(=O)OC(C)(C)C)CC1 2233973215 KDGNTKKAKVJFMT-JFIYKMOQSA-N 486.610 0.823 0 10 JCAE CC(C)(C)OC(=O)NCC(CO)(CO)NC(=O)[C@@H]1CCOCC[C@H]1NC(=O)OC(C)(C)C 2254566422 MHHGDCPFISAQOW-HUUCEWRRSA-N 461.556 0.671 0 10 JCAE CS(=O)(=O)[C@H]1CCCC[C@H]1NS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2286012380 QEFGBSDQWINVJR-PMPSAXMXSA-N 462.546 0.641 0 10 JCAE COC(=O)[C@H](CS(=O)(=O)N(C)[C@H](C)[C@@H](C)S(C)(=O)=O)NC(=O)OCc1ccccc1 2286036973 SYZXEGFLXPVZHG-FMKPAKJESA-N 464.562 0.538 0 10 JCAE CC(C)(C)OC(=O)N1CCN2CCOC[C@]2(CN=c2[nH]cnc(I)c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c2ccc(NC(=O)CSc3nnc(C(C)(C)C)n3N)cc2)CC1 20842226 NUQWUIXEPVDTNW-UHFFFAOYSA-N 467.621 0.956 0 10 JCAE Cc1ccc(Cl)cc1N1C(=O)C[C@H](N2CCN(c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)CC2)C1=O 21315187 JVZKTYMNLLLXMA-HNNXBMFYSA-N 485.932 0.376 0 10 JCAE O=C(COc1ccccc1)N[C@@H]1CO[C@H]2[C@@H](n3nnnc3Oc3ccc(-n4cncn4)cc3)CO[C@@H]21 36363919 NHGLGMGVYYASCQ-KIZRIRGWSA-N 490.480 0.949 0 10 JCAE biogenic Cc1ccc(Cl)cc1N1C(=O)C[C@@H](N2CCN(c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)CC2)C1=O 104022023 JVZKTYMNLLLXMA-OAHLLOKOSA-N 485.932 0.376 0 10 JCAE C[C@H](C(=O)NCCNC(=O)N1CCN(c2ncccn2)CC1)N1C(=O)c2ccccc2C1=O 586436756 VEKUIAUZUFYABZ-OAHLLOKOSA-N 451.487 0.109 0 10 JCAE COc1ccc([C@]2(C)NC(=O)N(NC(=O)COC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)C2=O)cc1 802512602 FLMLLZMPCXQXJM-WVFSVQOHSA-N 476.511 0.491 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)CN2CCN(C)CC2)o1 1136689403 GHZHUEOBQZNYNM-JKSUJKDBSA-N 456.565 0.362 0 10 JCAE CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CCN(c3nccs3)CC2)c1 1139244979 GCLYJWQZGGTQBB-UHFFFAOYSA-N 451.574 0.908 0 10 JCAE CN1CCN(C2CN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)c3ccccc3Cl)C2)CC1 1139589273 FFQHWGPUBRIURB-SFHVURJKSA-N 456.996 0.331 0 10 JCAE CCC(=O)N[C@H](CCSC)C(=O)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1 1146283740 FLEOBAZGASKYEH-QGZVFWFLSA-N 456.634 0.887 0 10 JCAE CCOC(=O)[C@H]1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)C1 1179515597 HOJLAGWYGBEENN-INIZCTEOSA-N 455.508 0.704 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[C@@H]2CCOC2)CC1 1286869226 SXJJDSDCZJAKSL-MSOLQXFVSA-N 470.596 0.096 0 10 JCAE CC(C)(C)n1ncnc1Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1287043987 FIQOWRVDAQXDBX-AWEZNQCLSA-N 450.569 0.532 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1C[C@]1(N(C)C)CCSC1 1288146641 BOKVQRXAOCILKL-VGOFRKELSA-N 479.651 0.681 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(-c2cccn2C)nnc1N1CCOC2(CCOCC2)C1 1288267650 FEVDSVZVSWVCGZ-UHFFFAOYSA-N 452.581 0.997 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCCN(C(=O)C4CC4)CC3)n2CCS(=O)(=O)NC(C)C)n1 1290638736 CFTZOTQZGGXVTC-UHFFFAOYSA-N 492.650 0.916 0 10 JCAE C[C@H]1C[C@@H](C)CN(CCCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCS(=O)(=O)CC2)C1 1291012948 GWEFENXRKAHMNK-BBWFWOEESA-N 476.669 0.491 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1ccccc1OCCN(C)C 1291192201 GMNRRQHUHQWFST-MJGOQNOKSA-N 490.630 0.836 0 10 JCAE CC[C@H](C)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1CCc1ccc(S(N)(=O)=O)cc1 1291624925 BVJYAWTZSLIPHE-KRWDZBQOSA-N 477.635 0.892 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H](S(N)(=O)=O)C3)CC2)cc1 1295133434 DIRMUDWZYDPDFU-SFHVURJKSA-N 457.574 0.569 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(Cc3cccnc3)n2CC2(S(C)(=O)=O)CC2)CC1 1295490579 AAIHGSGUTSSGBR-UHFFFAOYSA-N 489.646 0.832 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@]3(OCC)CCOC3)n2C[C@H]2CCC[C@H](O)C2)CC1 1296286114 HSTRPUHAENHRMK-YDHSSHFGSA-N 464.611 0.739 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN(C(C)C)C(C)C)C1 1296335675 BZMWVNVKPFJGFF-IRXDYDNUSA-N 455.629 0.866 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(-c2cnn(C)c2)nnc1N1C[C@H](C)O[C@]2(CCOC2)C1 1297735819 GQCXZPHIHUZABU-OXJNMPFZSA-N 467.596 0.734 0 10 JCAE COC(=O)[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2cccc(OC)c2)C1 1299389169 FUPJPLQCJFFKJC-IRXDYDNUSA-N 491.570 0.618 0 10 JCAE COC1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(C(=O)[C@H]3CCCO3)CC2)CCCC1 1299795093 BWSXETZWQHGWSP-DLBZAZTESA-N 484.623 0.675 0 10 JCAE CO[C@@H]1CCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(C(=O)N2CCOCC2)CC1 1300729661 CPMRJFCGMXVYFT-BHIYHBOVSA-N 498.650 0.779 0 10 JCAE COCc1cc(Cn2c(C)nnc2N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)ccc1F 1301151668 CEEPKPIHTTUSTA-UHFFFAOYSA-N 458.498 0.387 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(C)(C)N2CCOCC2)CCO1 1301389959 HFVFIMWXFVZBSG-SJORKVTESA-N 457.597 0.143 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(Cc4ccccn4)n3CCCS(C)(=O)=O)C[C@@H]2C)CC1 1301764813 LCCCFWJXQTVORL-GHTZIAJQSA-N 489.646 0.687 0 10 JCAE COCCN1C[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@H]3OCCC[C@H]3C2)CC1=O 1301859609 DSCIXAFOXNUYAE-XWTMOSNGSA-N 484.623 0.389 0 10 JCAE CC(C)Cc1nnc(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)n1CCN1CCOC[C@H]1C 1302928299 DOKUHJKMIXQVTD-WOJBJXKFSA-N 484.667 0.828 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCCCO2)CC1 1303572425 HDXSOMTVHIYFRC-ROUUACIJSA-N 484.623 0.675 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCC=CO2)CC1 1305642987 FGMACNKIHRVBLP-OKZBNKHCSA-N 483.639 0.618 0 10 JCAE CC[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1)OC 1305833748 DQZBBQREWDHUMB-BZUAXINKSA-N 479.625 0.049 0 10 JCAE CCc1nnc(N2CCC(NC(=O)c3cc(C)on3)CC2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1306142428 CDJISEYYPLKDMP-OAHLLOKOSA-N 465.580 0.817 0 10 JCAE CCS(=O)(=O)CCn1c([C@@H]2CCCCO2)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1314534153 FIPYYPVFVQNYFN-AEFFLSMTSA-N 468.624 0.744 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@@H]2CCCOC2)CCO1 1315006083 BTFXQCRICFJCAR-QFBILLFUSA-N 492.602 0.573 0 10 JCAE CO[C@@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C2CCC2)CC1)C(C)C 1315218080 FRQWFJATBAORSH-OALUTQOASA-N 470.640 0.957 0 10 JCAE COC[C@@H]1CN(c2nnc(COc3ccc(C)cc3)n2C[C@@]2(O)CCS(=O)(=O)C2)C[C@@H](C)O1 1315950013 DAUSAEAWEXWBDL-LZNRXBQRSA-N 480.587 0.955 0 10 JCAE CC(C)N1CCN(c2nnc([C@@H]3CCOC3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1 1360152289 HCUZOYMBVWMPEA-LJQANCHMSA-N 455.563 0.576 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCc3ccc(O)cc3C2)n1CCN1CCCS1(=O)=O 1360689010 CBWCCJOSPKYQSR-CQSZACIVSA-N 484.604 0.192 0 10 JCAE COc1ccc(S(=O)(=O)N2CCC(CNC(=O)[C@H]3CC[C@@H](C(N)=O)O3)CC2)cc1OC 1456389345 GVCHLVGZPLJNSM-DLBZAZTESA-N 455.533 0.254 0 10 JCAE COC(=O)COc1cccc(C(=O)N(CCCN2CCOCC2)[C@@H]2CCS(=O)(=O)C2)c1 1464899335 DJLPRHGUZSQIHC-GOSISDBHSA-N 454.545 0.590 0 10 JCAE COc1cc(OC)cc([C@H](O)CNC(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)c1 1465894546 CYHSXJADXJYBQB-JSNMRZPZSA-N 452.529 0.890 0 10 JCAE CC(C)[C@H]1C(=O)NCCN1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1473151244 AFFXSSLZQPCHGY-SFHVURJKSA-N 458.968 0.756 0 10 JCAE CSc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 1474853737 GPXYRJJCRKYHFQ-ZDUSSCGKSA-N 454.617 0.232 0 10 JCAE CN1CC[C@@H](N2CCC(NS(=O)(=O)C3CN(C(=O)c4cccc(Cl)c4)C3)CC2)C1=O 1475434667 BWLMSJLMMGHMMK-GOSISDBHSA-N 454.980 0.779 0 10 JCAE CC(=O)c1cn(C2CN(S(=O)(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)C2)nn1 1475770096 GIFDMQUPYCZXRV-UHFFFAOYSA-N 453.546 0.901 0 10 JCAE CC1CCC(N(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(O)CCS(=O)(=O)CC2)CC1 1493466694 BAYKOENVKKBWLG-HWOWSKLDSA-N 477.653 0.843 0 10 JCAE C[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCS(=O)(=O)N(C)C)C[C@@H](C(F)(F)F)O1 1494139025 BQKDPFZHRISDPE-OLZOCXBDSA-N 468.502 0.562 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@@H](C(=O)NCC(F)(F)F)C3)n2CC(=O)N(C)CC)CCOC1 1502669789 CHSUGZXFSXTGSK-AUUYWEPGSA-N 476.500 0.913 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2CCC(=O)N2)nnc1N1CCC(C(=O)NC2CCCCC2)CC1 1503281089 GVDPEDHSXLAGQM-GOSISDBHSA-N 495.650 0.834 0 10 JCAE CN(C)C(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN([C@H](C(N)=O)c2ccccc2)CC1 1503367134 GVGRVCYUVUFQFP-ICSRJNTNSA-N 455.563 0.609 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(O)CCN(C(C)C)CC2)CC1 1503783043 IDJPRPLYNZONDC-KRWDZBQOSA-N 499.682 0.476 0 10 JCAE CNC(=O)N1CCN(c2nnc(CSc3ccccc3OC)n2CCS(=O)(=O)NC)CC1 1503827800 HJJNSXSCXZCLQS-UHFFFAOYSA-N 483.620 0.590 0 10 JCAE COCCN(C)S(=O)(=O)[C@@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2ccc(C)nc2)C1 1504859937 GAWGSWJNZSTXGM-RTBURBONSA-N 491.618 0.858 0 10 JCAE O=C(Cn1c([C@@H]2CCOC2)nnc1N1CCN(CC(=O)N2CCCCC2)CC1)NCC(F)F 1505344879 HHWODXWXPDNJJY-MRXNPFEDSA-N 469.537 0.298 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CCCCO3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1=O 1509424434 DYQVJFPJUQRGLG-OXJNMPFZSA-N 455.581 0.374 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(S(C)(=O)=O)CC2)n1CC1CCN(CCN(C)C)CC1 1509659875 GNJSPNBLFJSFIH-UHFFFAOYSA-N 483.683 0.703 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc([C@@H]2CCC(=O)N2)n1Cc1cccc(CS(C)(=O)=O)c1 1509736429 DUCFNMSKQJBHAR-KRWDZBQOSA-N 462.576 0.783 0 10 JCAE C[C@@H](c1nccs1)N1CCN(c2nnc(CN3CCCC3=O)n2CCNS(C)(=O)=O)CC1 1509938249 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RCOLEDBBFBMFMA-WBVHZDCISA-N 456.565 0.833 0 10 JCAE CC(C)(C)OC(=O)NCc1cn(CC(=O)N2C[C@@H](O)C[C@H]2CNC(=O)OC(C)(C)C)nn1 2067390994 CFBNKEDFVXLQOO-GJZGRUSLSA-N 454.528 0.789 0 10 JCAE CC(C)(C)OC(=O)N1CCC[C@H](OCC(=O)NC[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C1 2225626127 ZLSOKORZYJBTAG-LHHMISFZSA-N 473.567 0.860 0 10 JCAE CCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)NCC(CO)(CO)NC(=O)OC(C)(C)C 2258273600 BHRPFJPRPSCJBN-LSDHHAIUSA-N 461.556 0.623 0 10 JCAE CN(CC1(O)CN(C(=O)OC(C)(C)C)C1)C(=O)[C@H]1Cn2cnnc2CN1C(=O)OC(C)(C)C 2271717898 UBUTWIDEVSVBCC-CQSZACIVSA-N 466.539 0.838 0 10 JCAE O=C(N[C@@H](CS(=O)(=O)N1CCC2(CC1)CS(=O)(=O)C2)C(=O)O)OCc1ccccc1 2286018489 RKDHZOWBLBXWMB-HNNXBMFYSA-N 460.530 0.206 0 10 JCAE CC(C)(C)OC(=O)N1CCc2[nH]nc(C(=O)NC[C@@H]3[C@@H](O)[C@@H](O)CN3C(=O)OC(C)(C)C)c2C1 2294686816 CROLNYPZHIYWJZ-HLLBOEOZSA-N 481.550 0.774 0 10 JCAE CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCN(C(=O)[C@@H]2[C@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)C1 2331519038 YWOGEPMJMFDVHI-VOUMKBAESA-N 473.523 0.298 0 10 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CCN(CC)C(=O)CN1CCN(c2nnc(CN3CCCC3=O)n2Cc2ncccc2N(C)C)CC1 1295343117 CHCAJFQITKMWBA-UHFFFAOYSA-N 497.648 0.900 0 10 JCAE O=C1NCCN(C(=O)c2nc3ncc(CCO)cn3n2)[C@H]1c1ccc(OC(F)(F)F)cc1 1296362671 CQKPTDOTNGFFRH-AWEZNQCLSA-N 450.377 0.871 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)NCC(=O)NC(C)(C)CCN2CCN(C)CC2)cc1 1296573000 DLVFOHQZQXFJPV-UHFFFAOYSA-N 454.593 0.674 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(C2CC2)n1CC(=O)N1CCN(c2ccccc2)CC1 1298743425 HORXCSYOSSBSOQ-UHFFFAOYSA-N 461.592 0.490 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc([C@H]2COc3ccccc3O2)n1CC(=O)N1CCOCC1 1298982755 HCJUNETYDMWBIQ-MAUKXSAKSA-N 458.519 0.468 0 10 JCAE CO[C@]1(Cn2c(C(=O)NC(C)C)nnc2N2CCC[C@H](CN(C)S(C)(=O)=O)C2)CCOC1 1299793876 FCUBBHHYIPKNFQ-UZLBHIALSA-N 472.612 0.330 0 10 JCAE COc1cc(OC)cc(-c2nnc(N3CCO[C@@H](CNC(C)=O)C3)n2CC(=O)N2CCOCC2)c1 1299950111 GYPAIWFZHBCRTI-FQEVSTJZSA-N 488.545 0.162 0 10 JCAE COCC[C@](C)(O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCCN(C(=O)C2CC2)CC1 1301436575 BKUKLUCCSLOHGO-YWZLYKJASA-N 472.612 0.125 0 10 JCAE COCCN(Cc1ccco1)c1nnc([C@H]2CCC(=O)N2)n1C[C@H]1CCCN1S(C)(=O)=O 1301788804 BLNUZJNGWQXECH-NVXWUHKLSA-N 466.564 0.899 0 10 JCAE COCCN1CCN(c2nnc(C(=O)NC(C)C)n2CC(C)(C)N2CCOCC2)C[C@@H]1C 1301870569 FZUMWDRXRPMDKO-SFHVURJKSA-N 451.616 0.684 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(C)CCCO2)C[C@@H]1C 1301908427 AXBIEOQSRJUMIW-BBTUJRGHSA-N 486.639 0.337 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)C2Cc3ccccc3C2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1303804865 ASLQCTKPKCRINB-JKSUJKDBSA-N 496.659 0.773 0 10 JCAE CC(C)N(C)CCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCO[C@H](C)C1 1305186003 AUHCJKCNFMDYPE-MSOLQXFVSA-N 458.629 0.957 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCC[C@@H]2c2nncn2C)n1CCS(=O)(=O)NC 1305773852 CCAMQWYPRPKDCF-CQSZACIVSA-N 453.573 0.216 0 10 JCAE COC(=O)CN(CCN1CCOCC1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl 1309156100 DWBPNVSCKWEYSN-UHFFFAOYSA-N 454.954 0.239 0 10 JCAE CO[C@@H](C)c1nc(CN2CCCN(S(=O)(=O)CCS(=O)(=O)N(C)C)CC2)cs1 1309260137 CMNBDBOUGMMVMH-AWEZNQCLSA-N 454.640 0.579 0 10 JCAE CCNC(=O)C(C)(C)Cn1c(CNC(=O)c2cccs2)nnc1N1CCO[C@@H](C(=O)NC)C1 1313972388 CWAGINJBZYGXED-CQSZACIVSA-N 477.591 0.383 0 10 JCAE CCO[C@]1(c2nnc(N(CC)C[C@@H]3CCCO3)n2C[C@]2(O)CCS(=O)(=O)C2)CCOC1 1314098790 DSRYHOMLFVNIRE-PWIZWCRZSA-N 458.581 0.485 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C[C@@H]4CCOC4)CC3)n2CCCS(C)(=O)=O)CCOC1 1314133203 AYLYCJOPLVZJNM-GHTZIAJQSA-N 471.624 0.523 0 10 JCAE CN(c1nnc([C@H]2CCCCO2)n1C[C@H]1CCCN1S(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1314691835 IAXOZGWPCZRHAU-OWCLPIDISA-N 461.610 0.567 0 10 JCAE CN(C[C@H]1CCCCO1)c1nnc(C(=O)Nc2ccccn2)n1CCS(=O)(=O)N(C)C 1314801125 GMJUUVNUJZJCQA-OAHLLOKOSA-N 451.553 0.822 0 10 JCAE COc1cccc(C(=O)NCCn2c(C)nnc2N2CCN(C(=O)[C@@H]3CCCN3C)CC2)c1 1315561673 HTWPFGUTIGVNCS-FQEVSTJZSA-N 455.563 0.768 0 10 JCAE CC(C)(C)NC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)N2CCCC2)CC1 1359552135 DXTFSGMOCCQLEH-QGZVFWFLSA-N 495.650 0.823 0 10 JCAE CC(C)[C@@](C)(O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1359651956 IFOYHXSJXAGELA-BEFAXECRSA-N 477.653 0.447 0 10 JCAE CC(C)OCCN1CCN(c2nnc(C(=O)N3CCCC3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1360409381 FZPPQLQINQFHGS-UHFFFAOYSA-N 498.650 0.001 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(C(=O)N3CCOCC3)CC2)n1C[C@](C)(O)C1CC1 1360670993 APPCAOQKWFIKRI-VFNWGFHPSA-N 484.623 0.125 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3CCC(CC(N)=O)CC3)CC2)c1 1459310062 HNSNGJKBIBKDJG-UHFFFAOYSA-N 450.561 0.310 0 10 JCAE O=C(NCC1CCN(S(=O)(=O)C(F)F)CC1)N1CCC[C@@H](N2CCCS2(=O)=O)C1 1477911761 CRHAFAOIZPCMFV-CQSZACIVSA-N 458.553 0.460 0 10 JCAE Cc1cnn(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@@H](CN(C)S(C)(=O)=O)C2)c1 1492626183 IAMQDADFQGLZLL-ZWKOTPCHSA-N 499.663 0.493 0 10 JCAE CCCNC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCc2cnn(C)n2)C1 1501107328 ARXKXVVZBBQADY-IAGOWNOFSA-N 478.623 0.684 0 10 JCAE CCCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@@H](CNC(=O)OC(C)(C)C)C1 1501201322 GBOKGOWNYQQSFE-GJZGRUSLSA-N 465.555 0.485 0 10 JCAE CCN1CCN(C[C@@H](C)Cn2c(CN3CCCC3=O)nnc2N2CC[C@@H](S(C)(=O)=O)C2)CC1 1502345971 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0.423 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(Cc3ccc(F)cc3)n2CCCS(C)(=O)=O)CC1 1296294180 GEDLGVUSCLKLRG-UHFFFAOYSA-N 466.583 0.701 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(Cc3ccncc3)n2CCN2CCOC[C@@H]2C)C1 1296336275 AYZHOVSZNIHGDG-PKOBYXMFSA-N 463.608 0.503 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H](c2cccc(OC)c2)N(C)C)CCO1 1299138859 AEYHPGMFDPLVFS-FHWLQOOXSA-N 471.562 0.492 0 10 JCAE COc1ccc(OCCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](CNC(C)=O)C2)cc1 1300318880 BXHBSXMJCCNFHT-XLIONFOSSA-N 493.586 0.609 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(Cc4ccccn4)n3CCCS(C)(=O)=O)C[C@H]2C)CC1 1301764814 LCCCFWJXQTVORL-NQIIRXRSSA-N 489.646 0.687 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(CCS(C)(=O)=O)C2CC2)n1Cc1ccc2c(c1)COC2 1303819363 GSGUMPGURYPSIZ-CQSZACIVSA-N 483.616 0.980 0 10 JCAE Cc1noc(C)c1CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C)C1 1304877951 DLXDGQAVFTZLND-GUYCJALGSA-N 454.553 0.684 0 10 JCAE CCN(C[C@H]1CCCO1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)NCC(F)(F)F 1313778588 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C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(C)(=O)=O)C[C@H](C(F)(F)F)O1 1544913999 HJGBGMNCELCBPR-GRYCIOLGSA-N 460.500 0.381 0 10 JCAE CCn1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)C[C@H](C)C(=O)NC)c1=O 1547624943 BZPQKJPDLXVNSE-HOCLYGCPSA-N 450.565 0.228 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc(Cc3ccncc3)n2Cc2cnnn2C)CC1 1548325686 CPCATFRTMYISQC-UHFFFAOYSA-N 459.580 0.691 0 10 JCAE CCS(=O)(=O)NCCn1c(CNC(=O)c2cccs2)nnc1N1CCN2C(=O)CC[C@@H]2C1 1552408921 IFUZSJVFZSTCPT-CQSZACIVSA-N 481.604 0.020 0 10 JCAE CO[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@H](C(C)C)N2CCOCC2)C[C@H]1OC 1555785815 AYPUCOWEISTOHX-QRVBRYPASA-N 450.584 0.721 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC(C(N)=O)CC3)n2CCCc2ccccc2)C1 1555812292 CPXVVKHCMVAKQV-LJQANCHMSA-N 476.603 0.946 0 10 JCAE CCN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@@H](C)n2cccn2)CC1 1558798459 HEVMFKSZCWMYKO-CTNGQTDRSA-N 454.575 0.794 0 10 JCAE COC1(C)CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)CC1 1558988724 CQIAWKRFVCJQPG-UHFFFAOYSA-N 459.590 0.762 0 10 JCAE CN(C(=O)NCCN1CCN(C(=O)C2CCCCC2)CC1)C1CCN(S(C)(=O)=O)CC1 1564057955 DXFMBOMKUIZARJ-UHFFFAOYSA-N 457.641 0.776 0 10 JCAE CN1CCN(C(=O)CN2CCC(N(C)C(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)CC2)CC1 1585049118 BDCXFCQEBCNOSH-NRFANRHFSA-N 455.603 0.732 0 10 JCAE COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCN3C(=O)OC[C@H]3C2)CC1 1587973759 CEKORDVPNJUQML-OAHLLOKOSA-N 451.501 0.537 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cnn3ccccc23)C1 1596522002 BZPUKPGEKLHKAK-WBVHZDCISA-N 474.591 0.937 0 10 JCAE CC(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 1597323588 CQXSQQKVPKCVCX-ROUUACIJSA-N 455.581 0.136 0 10 JCAE CC(C)N(CCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1)C(C)C 1608020980 FMAUKRPCFVPTEK-SFHVURJKSA-N 490.696 0.689 0 10 JCAE CC(C)NC(=O)CCn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCS(=O)(=O)CC1 1609792408 BMXGUQCRPRBSPD-UHFFFAOYSA-N 473.559 0.342 0 10 JCAE CC(C)NC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)c2ccccc2O)CC1 1610055745 IDISOCRSWBCMNH-UHFFFAOYSA-N 452.519 0.871 0 10 JCAE Cc1ccc(SCc2nnc(N3CCN(C)C(=O)C3)n2C[C@]2(O)CCS(=O)(=O)C2)cc1 1612166392 CFHLEZLHKQDLHN-HXUWFJFHSA-N 465.601 0.707 0 10 JCAE C[C@@H]1COCC[C@@H]1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1612996438 DQYFUYFAWWXLMF-BRSBDYLESA-N 489.664 0.618 0 10 JCAE CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)CNc2ccn(C)n2)CCCCOC[C@@H](O)[C@@H]1O 1615123048 SKKSOWDEFPZEMI-BLRYILKCSA-N 497.637 0.471 0 10 JCAE CCN(CCn1c(CN2CCCC2=O)nnc1N(C)CC(=O)N1CCOCC1)C(=O)OC(C)(C)C 1615658335 CCKGAGKWWQUKPE-UHFFFAOYSA-N 493.609 0.953 0 10 JCAE CCN1C[C@H](C)N(c2nnc(CNC(=O)c3cccs3)n2C[C@]2(O)CCS(=O)(=O)C2)C[C@H]1C 1615774492 GZMNFKLKRJVBCC-VWKPWSFCSA-N 496.659 0.738 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H](C(C)C)N2CCCC2)CC1 1615940972 CMWGUDRWIMAAHK-PMACEKPBSA-N 495.694 0.559 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(CNC(=O)c3cccs3)n2Cc2cnn(C)c2)CC1 1617363127 BXXDYRRGYSGNDB-UHFFFAOYSA-N 492.631 0.960 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(Cc3cccnc3)n2CC2CCS(=O)(=O)CC2)CC1 1617363469 DPJPEIUWJADTIS-UHFFFAOYSA-N 496.659 0.997 0 10 JCAE CN(C)C(=O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCN(c2cnn(C)c2)CC1 1617618571 BUMJBMOZOYQLCT-UHFFFAOYSA-N 457.564 0.418 0 10 JCAE CN1CCCC(C)(C)[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CO)CC1 1618473347 ACDHQVRVZACWQC-MOPGFXCFSA-N 484.667 0.940 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(OC)C1CC1 1618552847 AXVRMFYZABQXSW-KKVAFCGZSA-N 472.612 0.244 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(N3CCOC3=O)cc2)C1 1618862070 GSNDRGUAWIUAHT-GDBMZVCRSA-N 492.558 0.893 0 10 JCAE CCOC(=O)[C@H]1CCCN(S(=O)(=O)NC[C@H](NS(=O)(=O)N(C)C)C2CCCC2)C1 1622144218 BEDVFXDZMHSILD-HOTGVXAUSA-N 454.615 0.051 0 10 JCAE O=C(CCNC(=O)c1cc(=O)c(OCc2ccc(F)cc2)co1)N[C@H]1CCS(=O)(=O)C1 1625681064 IDHUOLUYWHHQSQ-HNNXBMFYSA-N 452.460 0.781 0 10 JCAE CNC(=O)C1CCN(c2nnc(-c3cccc(OC)c3)n2CCS(=O)(=O)N(C)C)CC1 1649673113 GWLNPEZOUZFFCB-UHFFFAOYSA-N 450.565 0.808 0 10 JCAE COc1cc(C(=O)N2CCN(C(=O)CNS(=O)(=O)c3c(C)noc3C)CC2)ccc1C 1654226454 CJZYPWBLTRUMSF-UHFFFAOYSA-N 450.517 0.871 0 10 JCAE CC(=O)N1CCN(CCNS(=O)(=O)c2cc(C(N)=O)c(Br)cc2F)CC1 1660759623 GKKJYTBADDDYJW-UHFFFAOYSA-N 451.318 0.130 0 10 JCAE CCOC(=O)c1c(S(=O)(=O)N(C)[C@H](C)C2CCN(S(=O)(=O)CC)CC2)n[nH]c1C 1669547212 FQVKINIVRKVCLS-CYBMUJFWSA-N 450.583 0.966 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](C)[C@@H]3CN(C)CCN3C)CC2)cc1 1676842386 DYQUTUQXSMUCKH-UZLBHIALSA-N 451.593 0.539 0 10 JCAE CCCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(C)(c2nc(C)no2)CC1 1695447037 FOMBCYSKTDLLRW-HNNXBMFYSA-N 465.580 0.956 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(Cc3ccccn3)n2CCS(C)(=O)=O)CC1 1696494520 CCLKPWXWQUPTFA-UHFFFAOYSA-N 456.594 0.217 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(-c3ccccc3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1696592064 AUSUPUVPHWPWGW-LJQANCHMSA-N 475.619 0.579 0 10 JCAE CN(C[C@@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2CCc2ccncc2)C1)S(C)(=O)=O 1696753339 COUYOOJVZZLKQH-ZWKOTPCHSA-N 461.592 0.975 0 10 JCAE CN(CCC1CCOCC1)c1nnc(-c2cnn(C)c2)n1CC1(O)CCS(=O)(=O)CC1 1696792095 BRTPRKJCLCSBAS-UHFFFAOYSA-N 452.581 0.871 0 10 JCAE Cn1cc(N2CCN(c3nnc(C(=O)N4CCCC4)n3CCNC(=O)C(C)(C)C)CC2=O)cn1 1696858604 FWEUXQHFHBLKSD-UHFFFAOYSA-N 471.566 0.263 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCC(=O)NC(C)(C)C)C1 1696922642 CLYRUZNYRUMHPC-JLTOFOAXSA-N 454.597 0.447 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(C(=O)NC(C)C)n2CCC(=O)NCc2ccccc2)CCO1 1696960017 AXQABLFXUAJVMW-KRWDZBQOSA-N 457.535 0.074 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC[C@@](C)(O)c2ccccc2)CC1 1697014796 GOZRGIUZOADWAP-VGOFRKELSA-N 476.603 0.939 0 10 JCAE CO[C@@]1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)CCC2CCOCC2)CCOC1 1697233242 FRSGPUNIZGTBCA-WIYYLYMNSA-N 487.623 0.669 0 10 JCAE CC(C)Cc1nnc(N2CCN([C@H](C)C(=O)NC3CC3)CC2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1706418425 CRSIEPKZMYVHOU-QZTJIDSGSA-N 481.667 0.547 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC([C@@](C)(O)C(F)(F)F)CC2)n1CCn1cncn1 1706866137 GSXOLCIPEAAZBR-MLGOLLRUSA-N 480.517 0.710 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](Cc3cnn(C)c3)C2)n1CC1(CS(C)(=O)=O)CC1 1706867921 HSRDLXWDURLAGW-CVEARBPZSA-N 499.663 0.516 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCC[C@@H](C)C1 1710168271 FEUCQENAMIROHT-IAGOWNOFSA-N 461.654 0.783 0 10 JCAE CCOCC(C)(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)[C@@H]1C 1710627282 DKIFMWURROQGQD-JKSUJKDBSA-N 472.612 0.341 0 10 JCAE COCC[C@@](C)(O)Cn1c(-c2ccc3c(c2)OCCO3)nnc1N(C)CC(=O)N1CCOCC1 1712320236 GPPRMFGDYJAVLI-HSZRJFAPSA-N 475.546 0.799 0 10 JCAE CC(C)CO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(O)CCSC2)C1 1723491587 BNDHKESBIROGFR-MBOZVWFJSA-N 489.664 0.730 0 10 JCAE CC[C@H](Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)N2CCOCC2)CC1)OC 1727245436 BPFRQBJHDLRVSD-QGZVFWFLSA-N 472.550 0.925 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2CCC(=O)N(C)C)C1 1728681147 IAUCBLUULCXZJH-INIZCTEOSA-N 478.575 0.713 0 10 JCAE COc1cc(OC)cc(-c2nnc(N3CC(=O)N(C)C[C@H]3C)n2C[C@]2(O)CCS(=O)(=O)C2)c1 1730014697 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CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)NC2CCN(c3nccs3)CC2)s1 1155856901 AHVJCIHDONXFHW-UHFFFAOYSA-N 457.603 0.904 0 10 JCAE C[C@@H](NC(=O)[C@@H](C)N1CCC(N2CCCS2(=O)=O)CC1)c1ccc(S(N)(=O)=O)cc1 1195103487 HYIQYUCNFUCWCY-HUUCEWRRSA-N 458.606 0.400 0 10 JCAE O=C1CCCc2ccc(NC(=O)N3CCN(S(=O)(=O)[C@H]4CCS(=O)(=O)C4)CC3)cc21 1215624246 ASWKZJQMYSEGOE-INIZCTEOSA-N 455.558 0.872 0 10 JCAE CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3ncccn3)CC2)(S(C)(=O)=O)CC1 1264165387 BRLXIXUCWLEHOI-UHFFFAOYSA-N 453.565 0.940 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC[C@@H](N2CCOCC2)C(F)(F)F)CC1 1286877856 LWPWLIZQDIOHDE-JKSUJKDBSA-N 473.500 0.551 0 10 JCAE CC(C)(C)C(=O)NCCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](CN2CCOCC2)C1 1286987326 DDIRXBUOONHVEQ-ZWKOTPCHSA-N 461.611 0.940 0 10 JCAE C[C@@](O)(Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(C(N)=O)CC1)c1ccsc1 1288897662 AFVOFPIAOMARCA-AUUYWEPGSA-N 453.590 0.851 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCC[C@@H](N3CCCS3(=O)=O)C2)n1Cc1cnn(C)c1 1292088196 DJNXYRHIOYUZNP-GOSISDBHSA-N 478.623 0.983 0 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DRZGHDFKPNUVGD-AWEZNQCLSA-N 452.512 0.324 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)[C@H]3CCCN3C)CC2)n1C[C@@H](C)N(C)C1CC1 1303399963 HPIDATYEOBHBSS-IEBWSBKVSA-N 460.627 0.642 0 10 JCAE Cc1nnc(N2CCN(S(=O)(=O)CCOC(C)C)CC2)n1CCN(C)CC(F)(F)F 1304858905 BVQRPAYKAMITCC-UHFFFAOYSA-N 456.535 0.957 0 10 JCAE C[C@@H]1OCC[C@@]12CN(c1nnc([C@H]3CCS(=O)(=O)C3)n1CCNC(=O)C(C)(C)C)CCO2 1305248654 DVKCSBDOSSOSRG-CKJXQJPGSA-N 469.608 0.727 0 10 JCAE CC[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCSCC2)CCS1 1306433040 HBLAUDJOBIJNHD-IRXDYDNUSA-N 490.721 0.992 0 10 JCAE O=c1cc(CN[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)nc2ccc(Br)cn12 1307567868 GYZYOLCMZOSIFZ-HUUCEWRRSA-N 457.350 0.044 0 10 JCAE CCCNC(=O)[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(C)n(C)c2=O)C1 1313457270 BPUJJARCMNKAMK-SJORKVTESA-N 493.634 0.686 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](C)C(C)(C)C1 1314550502 HUYORZNFWYHPPU-KGLIPLIRSA-N 450.631 0.700 0 10 JCAE CN(C)C1(Cn2c(Nc3ccn(C)n3)nnc2[C@@H]2CN(S(C)(=O)=O)CCO2)CCCC1 1314659362 DRDDUAPZHMDECZ-HNNXBMFYSA-N 452.585 0.963 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC[C@@H]2CCO[C@@H](C)C2)CCO1 1315010509 GTLVPFNYMPHUTE-HZMVEIRTSA-N 455.581 0.337 0 10 JCAE COCC[C@](C)(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H]([C@@H]2CCOC2)C1 1315971990 DHZBTFSCWHMSER-NYUBLWNDSA-N 487.623 0.261 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCSCC3)n2CCn2cc(Cl)cn2)C1 1316354329 GJCIDFKQMCOIHN-AWEZNQCLSA-N 462.001 0.714 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CCNC(=O)c2cc[nH]n2)CC1 1359351090 YFNDEHKPFTWHLG-QHCPKHFHSA-N 488.593 0.919 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc([C@H]4CCOC4)n3CCCNS(C)(=O)=O)C[C@@H]2C)CC1 1359381078 YATJWQKKGATRMI-YSIASYRMSA-N 497.666 0.100 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@H]2CCC(=O)N2)CC1 1359392597 WXPHMEBZKFUOTM-SJORKVTESA-N 477.566 0.534 0 10 JCAE CC(C)(C)C(=O)NCCn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CCNC(=O)C1 1359492207 DYWUREXRNVEPFB-UHFFFAOYSA-N 461.954 0.960 0 10 JCAE CC(C)C(=O)NC1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2ccc(C(N)=O)nc2)CC1 1359623662 BJROQWDNRACZMZ-UHFFFAOYSA-N 468.562 0.797 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc([C@H]2COc3ccccc3O2)n1C[C@@]1(O)CCN(C)C1 1360621746 DWTKZNPBMWENKK-FQELHTAISA-N 465.576 0.727 0 10 JCAE C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3csc(S(C)(=O)=O)c3)CC2)C[C@H](C)O1 1441264297 FWZSUEDIEVYZHP-STQMWFEESA-N 451.592 0.263 0 10 JCAE COc1cc(C(=O)N2CCN(CC(=O)NCc3ccc(OCC(N)=O)cc3)CC2)ccc1C 1459310173 DMLFSMBXCCBWEX-UHFFFAOYSA-N 454.527 0.942 0 10 JCAE CCOC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)cc1 1465668101 BXDQCONWTVAUBZ-IRXDYDNUSA-N 455.920 0.665 0 10 JCAE C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)N1CCN([C@H](C)c2nccs2)CC1 1466706448 FKXKPPQMFYADGI-UONOGXRCSA-N 451.574 0.814 0 10 JCAE COc1ccc(CCNC(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)c(OC)c1OC 1477754929 CZAFALPGHVIPQN-UHFFFAOYSA-N 453.521 0.694 0 10 JCAE CCN1CCN([C@@H]2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3Cc3c(C)noc3C)C2)CC1 1502333184 CCZXXEXMKPBPJI-FUHWJXTLSA-N 480.639 0.758 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(Cc2nc(C)c(C)o2)CC1 1503695760 DVVDTAJMZCUDKR-KRWDZBQOSA-N 493.634 0.879 0 10 JCAE COCC(=O)NC1CCN(c2nnc(-c3ccc[nH]3)n2CCCN2CCC[C@H]2C(=O)N(C)C)CC1 1504539036 FSOMRVMBICKOPE-FQEVSTJZSA-N 486.621 0.947 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(CC(C)(C)C)n3C[C@]3(O)CCS(=O)(=O)C3)C[C@@H]2C)CC1 1508277969 ZHXAPADJKFIBLW-GEQKSPFYSA-N 496.678 0.405 0 10 JCAE CC(C)C(=O)NCCn1c(-c2ccc3c(c2)OCCO3)nnc1N(C)CCS(C)(=O)=O 1508816929 HMYCJNOSNDTUPG-UHFFFAOYSA-N 451.549 0.969 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@H](N3CCCC3=O)C2)n1C[C@@H](C(C)C)N1CCOCC1 1509637702 HTGCQKPEKSYUKF-OALUTQOASA-N 461.611 0.974 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(C(C)(C)C)n2CCC(=O)N2CCOCC2)CC1 1516830638 HKFHVBHYFZAKBN-UHFFFAOYSA-N 456.613 0.733 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCC2(CC2)C1 1517435114 AXZPUTBTPGFWAV-OAHLLOKOSA-N 454.597 0.764 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(OC(C)C)nc2)CC1 1517612685 ACDPTNGQYFJANV-KRWDZBQOSA-N 477.591 0.872 0 10 JCAE COC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@](C)(C(N)=O)C2)CCCCC1 1517937211 HTXGCVWKVXMWBA-OXQOHEQNSA-N 484.623 0.662 0 10 JCAE CS(=O)(=O)[C@H]1CCN(c2nnc(-c3ccccc3F)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1519507740 FSBBRQNUNBELNT-UGSOOPFHSA-N 458.537 0.257 0 10 JCAE CCOC1CC(CNC(=O)c2ccc3c(c2)CCN3C(=O)CNC(C)=O)(N2CCOCC2)C1 1520029058 GMPJAJREDAFGFR-UHFFFAOYSA-N 458.559 0.712 0 10 JCAE COc1ccc(C(=O)NCCc2cn3c(n2)SCC3)cc1S(=O)(=O)N1CCOCC1 1529562587 GFIGZCMAOIDXEN-UHFFFAOYSA-N 452.558 0.991 0 10 JCAE CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(Cc3cnc[nH]3)C[C@H]21 1534613505 VIFWYHAVYIXRHH-VWPQPMDRSA-N 484.582 0.688 0 10 JCAE CC(=O)N1CCN(c2nnc(CN3CCCC3=O)n2CCCCN2CCC[C@@H]2CO)[C@@H](C)C1 1540996563 NGWLHSGXLKZVBT-AZUAARDMSA-N 461.611 0.694 0 10 JCAE CC(C)C(=O)NCCn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CC(=O)N(C)C[C@H]1C 1541284413 CJSSWDSRLNFEPX-OAHLLOKOSA-N 452.523 0.360 0 10 JCAE C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)CN(C)S(=O)(=O)N(C)C)CC3)cc2NC1=O 1542837149 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CC[C@@H]1C(=O)NCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1CCCCC1 1306250707 DCSOVOTWMGPBSW-SJORKVTESA-N 454.597 0.906 0 10 JCAE CCN(CC)[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCO[C@H](C)C1 1313724738 BQAOOOQDPYCVOA-KURKYZTESA-N 458.629 0.957 0 10 JCAE CCN1CCN(C[C@@H](C)Cn2c(C(=O)N3CCCC3)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)CC1 1313947900 DEIAZFDDOQJBGQ-WOJBJXKFSA-N 495.694 0.801 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(Cn3nc(C)cc3C)n2CCN2CCOC[C@H]2C)C1 1314006619 AHOPUEPFNQTMME-RTBURBONSA-N 480.639 0.378 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@@]3(OCC)CCOC3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1314015751 CYDHJPCWLAOFOJ-OXJNMPFZSA-N 471.580 0.643 0 10 JCAE COc1cccc(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N(C)C[C@@H]2C)c1 1315572290 GSDFCNWCCZTGKL-LSDHHAIUSA-N 450.565 0.807 0 10 JCAE CC(C)(C)[C@@H]1OCCC[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(N)=O)C1 1359524141 BDPRNKHISOITHF-BRSBDYLESA-N 498.650 0.764 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CC(=O)N2CCOCC2)n1C[C@H](c1ccccc1)N(C)C 1360650905 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CCC[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2(O)CCN(C)C2)CCN1CCOC 1727978710 FWNURUYNIYRGGY-WMZHIEFXSA-N 463.627 0.518 0 10 JCAE CCN(C)C(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(Cc2ccsc2)CC1 1728255501 HYQBNKYSSRNOCY-HNNXBMFYSA-N 469.637 0.750 0 10 JCAE CNC(=O)C(C)(C)Cn1c(-c2cnn(C)c2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1729609080 ANVDPJAPFRYLHA-CQSZACIVSA-N 452.585 0.216 0 10 JCAE CNC(=O)N1CCN(c2nnc(-c3cccc(OC)c3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1729728203 DXGVPNMDWKAOGO-QGZVFWFLSA-N 477.591 0.839 0 10 JCAE CO[C@@]1(Cn2c(-c3cccc(S(C)(=O)=O)c3)nnc2N2CC(=O)N(C)C[C@H]2C)CCOC1 1729946880 ICTAIQZAUYDEIS-QVKFZJNVSA-N 463.560 0.821 0 10 JCAE COc1ccc(CCc2nnc(N3CCN(C(=O)[C@@H]4CCCN4C)CC3)n2CC(=O)N(C)C)cc1 1730118721 FBGBLACJSDTAJH-NRFANRHFSA-N 483.617 0.903 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](C)(C(N)=O)C2)n1Cc1ccccc1N1CCOCC1 1741920605 HOVYYQUNUTWRBG-KSFYIVLOSA-N 491.618 0.475 0 10 JCAE CCN(CCn1c(CNC(=O)c2cccs2)nnc1N1CCS(=O)(=O)CC1)C1CC1 1746330890 FNVFASKZIBBCDC-UHFFFAOYSA-N 452.606 0.989 0 10 JCAE 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CC[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cccc(C(N)=O)c2)CCN1CCOC 1614242794 AKGRFODFJCJBIQ-UXHICEINSA-N 490.630 0.874 0 10 JCAE CCCn1nc(-c2nnc(N3CCNC(=O)CC3)n2CC(=O)N(C)CC)c2ccccc2c1=O 1614897058 DJBZNGKGWFYLKJ-UHFFFAOYSA-N 466.546 0.870 0 10 JCAE CCC[C@@H]1C[C@H]1n1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(S(C)(=O)=O)CC1 1615061888 HQCKRMMWJWLXGZ-BZUAXINKSA-N 476.625 0.054 0 10 JCAE CC[C@H](C)[C@H]1NC(=O)C[C@H](C(=O)N(C)CCN(C)C)NC(=O)c2ccccc2OCCN(C)C1=O 1615082858 AWPLUKIMXGXQPH-LRXVAGHRSA-N 489.617 0.577 0 10 JCAE CN1C[C@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@@H]2CN(C3COC3)C[C@@H]21 1615637581 YXYOLAXQMPGUCY-SVFBPWRDSA-N 460.556 0.164 0 10 JCAE CN1CCNC(=O)C[C@@H]2CN(Cc3ccccn3)C[C@@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O 1615707329 DHFBJRCQPMVANL-UTKZUKDTSA-N 476.541 0.148 0 10 JCAE COc1cc(NC(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N(C)CCc2ccccn2)cc(OC)c1 1615722489 KFNVWJMDFUGDKB-DXBBTUNJSA-N 460.531 0.884 0 10 JCAE CCN1CCN([C@@H]2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CCN(C)C3CCCC3)C2)CC1 1615874650 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GHUXLCSIPXZJAG-UHFFFAOYSA-N 453.290 0.989 0 10 JCAE O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cn1)N1CCC[C@H](NC2CCOCC2)C1 1670602959 FZIBGSPZFCDYNW-KRWDZBQOSA-N 453.565 0.867 0 10 JCAE CNS(=O)(=O)c1ccc(N2CCN(C(=O)NCc3cc(=O)n4ccccc4n3)CC2)cc1 1674063490 BTVSGXNPSNPMEZ-UHFFFAOYSA-N 456.528 0.634 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCOc2cccc(F)c2)CC1 1690832437 GWLBFLGYLGCBQS-CQSZACIVSA-N 454.528 0.775 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H](CNS(C)(=O)=O)C2)n1Cc1nccc(C(F)F)n1 1692528120 BQHBLGKXEANORS-CYBMUJFWSA-N 486.549 0.958 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc(-c3cnn(C)c3)n2C[C@H]2CCS(=O)(=O)C2)CC1 1694224452 BPTPFFUFHJSNMK-IAGOWNOFSA-N 478.623 0.150 0 10 JCAE CCCNC(=O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCC[C@H](C(=O)NC)C1 1695443124 BNUWNLLQLRETHJ-HNNXBMFYSA-N 466.546 0.681 0 10 JCAE CCN(C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(O)CCCC2)CC1)S(C)(=O)=O 1695572183 HCFUGECCLNOBGH-OAHLLOKOSA-N 492.668 0.444 0 10 JCAE CCN(C[C@@H]1COc2ccccc2O1)c1nnc([C@H]2CCC(=O)N2)n1CCNS(=O)(=O)CC 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CVBVVZDGZMZPPP-OAHLLOKOSA-N 491.599 0.872 0 10 JCAE CNS(=O)(=O)CCn1c(COc2ccc(F)cc2)nnc1N1CCN(CC(C)C)C(=O)C1 1748298217 DKMMWDHMDMWQFK-UHFFFAOYSA-N 468.555 0.850 0 10 JCAE CNS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC[C@H](NC(=O)C(C)(C)C)C1 1748298314 HFZOPVIIPIIENJ-HNNXBMFYSA-N 469.612 0.081 0 10 JCAE CO[C@@]1(C)CCCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1748462326 GNKDNQLWZRCKKU-PMACEKPBSA-N 464.548 0.480 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C2CC2)N(C)C)C[C@@H](C)O1 1749564105 CBPTXTKOSQYCCP-LULLPPNCSA-N 486.639 0.191 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2C[C@@H](C)O[C@H](C)C2)CC1=O 1749891114 GWRPHMBXABFWCO-JFIYKMOQSA-N 469.608 0.679 0 10 JCAE CC(=O)Nc1cccc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCOCC2)c1 1749907187 BBHDTKJBOIOIBT-GOSISDBHSA-N 464.548 0.454 0 10 JCAE CS(=O)(=O)CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCS1)C1CC1 1750205172 GAFJZFOMCSPENB-CVEARBPZSA-N 493.677 0.520 0 10 JCAE CC(C)(C)[S@](=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1750518530 BFBAOFODVKGCEO-ORCIVFGKSA-N 460.564 0.686 0 10 JCAE CC(C)(CN1CCCC1)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1750528688 CLHJGQRMGLAPPQ-DLBZAZTESA-N 473.665 0.926 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1Cc1ccccc1 1751228433 CKKKKTWEOSBMEY-WMZOPIPTSA-N 462.576 0.764 0 10 JCAE C[C@@](O)(Cn1c(C(=O)N2CCCC2)nnc1N1CCN(S(C)(=O)=O)CC1)c1cccs1 1751239227 HEQLMSRKTIPSBQ-LJQANCHMSA-N 468.605 0.565 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc(C(=O)NC(C)C)n2CCCN2CCC[C@H]2C(=O)N(C)C)C1 1760636422 FKYSHTPZOZOUEE-OALUTQOASA-N 476.626 0.464 0 10 JCAE C[C@@H]1CN(c2nnc(CC3CC3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCN1CC(F)(F)F 1763160868 HDICXWVDHLIHSC-DYVFJYSZSA-N 451.515 0.853 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CC[C@@H](N3CCCCC3)C2)n1CCNS(C)(=O)=O 1764127781 CDMRONGVJIIFIQ-QGZVFWFLSA-N 455.629 0.810 0 10 JCAE CCc1nn(C)c(OC)c1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](C)(C(N)=O)C1 1764677181 AVORSVGYQWCDPW-RBZFPXEDSA-N 465.580 0.235 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc(C(=O)Nc2ccccn2)n1CC(=O)NCCc1ccccc1 1764987991 GLXMYWGTZGIDQX-GOSISDBHSA-N 476.541 0.999 0 10 JCAE CCOc1ncccc1Cn1c(CN2CCCC2=O)nnc1N1CCN(CCOC)C(=O)C1 1766105235 DJCSVSGONGPOTG-UHFFFAOYSA-N 457.535 0.538 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1c(C)nn(C)c1C 1766922399 GVAMBSJHRFKEQF-HNNXBMFYSA-N 458.610 0.450 0 10 JCAE CCO[C@]1(c2nnc(N3CCO[C@H](CNC(C)=O)C3)n2Cc2ccc(OC)nc2)CCOC1 1767486967 CNUWFMSVXBVGKZ-XMSQKQJNSA-N 460.535 0.723 0 10 JCAE CNC(=O)CC1CCN(c2nnc(-c3cccnc3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1767737031 GRYOKDUNUICNTB-KRWDZBQOSA-N 461.592 0.974 0 10 JCAE CCS(=O)(=O)NCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@H](c2nccs2)C1 1768296359 BNVAVOSEFUYMKG-STQMWFEESA-N 455.566 0.203 0 10 JCAE COc1ccccc1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1768951351 DPOUNSGOZJJXOG-ROUUACIJSA-N 463.560 0.578 0 10 JCAE CNS(=O)(=O)CCn1c(-c2csc(N3CCOCC3)n2)nnc1N1C[C@@H](C)[C@H](C)C1 1769369813 HHWHCOPKSZASQN-ZIAGYGMSSA-N 455.610 0.880 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)c2ccc(F)cc2)CC1 1769374571 FYLVFSUDRHWULP-MRXNPFEDSA-N 466.539 0.433 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CN(CC(C)C)CCO2)C1 1769428567 BMRWZMSNAGRMFF-SQNIBIBYSA-N 469.608 0.536 0 10 JCAE CO[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](NC(=O)NC2CC2)C1)C(C)C 1769660360 CSLGQZQKMLCRKM-KZNAEPCWSA-N 499.638 0.322 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCC[C@H](C)C2)C[C@@H]1C 1769890620 HGPYVARGYPDYOU-FHWLQOOXSA-N 471.672 0.777 0 10 JCAE CN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1S(C)(=O)=O 1858197984 QHTDMSLDUYOYJD-SJORKVTESA-N 478.614 0.143 0 10 JCAE Cc1n[nH]c(C)c1S(=O)(=O)N1CC[C@@H](NC(=O)CCCN2C(=O)c3ccccc3C2=O)C1 1858329615 KFSDCUBVBFMPMU-OAHLLOKOSA-N 459.528 0.982 0 10 JCAE CCN(C(=O)[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)C1)[C@@H]1CCS(=O)(=O)C1 1858416761 RBQDZZPVGHYXQW-ZWKOTPCHSA-N 483.612 0.642 0 10 JCAE COC(=O)C1CCN(C(=O)CCc2nnc(NS(=O)(=O)c3cccs3)nc2O)CC1 1860905770 IYGFKASHWBYJSX-UHFFFAOYSA-N 455.518 0.784 0 10 JCAE O=C(NCCCN1CCOCC1)[C@H]1C[C@@H](O)CN1C(=O)C1CCN(Cc2ccccc2)CC1 1861167153 GOLKFHKZMPWFEC-DHIUTWEWSA-N 458.603 0.699 0 10 JCAE CCOC(=O)N1CCC(NC(=O)[C@H](CCC(N)=O)NC(=O)c2cccn(CC(C)C)c2=O)CC1 1861287542 XVBXLEBWXCYMSC-SFHVURJKSA-N 477.562 0.605 0 10 JCAE NS(=O)(=O)c1ccc(CNC(=O)CNC(=O)c2cccn(Cc3ccccc3F)c2=O)cc1 1861306797 CZCJKDAZLBEVHB-UHFFFAOYSA-N 472.498 0.729 0 10 JCAE CC(=O)NCCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)C(=O)N(C(C)C)C2=O 1861503706 GKIRAHQSVWGLRK-OAQYLSRUSA-N 480.521 0.990 0 10 JCAE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cnc(C)cn2)C(=O)NCCN2CCOCC2)cc1 1861739889 VNLIKLZCOOSRDA-HXUWFJFHSA-N 455.515 0.500 0 10 JCAE CC(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2CCCO2)C(=O)N2CCN(c3ncccn3)CC2)cc1 1862049108 NXRVISJJTQLRHR-LEWJYISDSA-N 467.526 0.957 0 10 JCAE CC[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2C(=O)OC)C1)C(=O)N1CCN(c2ncccn2)CC1 1862179411 OGKKVDVBRMNMKK-HKUYNNGSSA-N 494.552 0.860 0 10 JCAE CC(=O)NCCN1C(=O)C(NCCc2ccc(S(N)(=O)=O)cc2)=C(c2c[nH]c3ccccc23)C1=O 1863815855 ZCZGGTLECUQGTF-UHFFFAOYSA-N 495.561 0.864 0 10 JCAE CCOc1cccc([C@@H]2C(C(=O)NCCN(CC)CC)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 1865723794 UXXZXNADHYZSBN-QGZVFWFLSA-N 471.558 0.635 0 10 JCAE CN(Cc1ccccc1)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)cc1O 1865736401 LTWNTEKZAMQPDZ-KRWDZBQOSA-N 464.478 0.848 0 10 JCAE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](CO)C(=O)Nc2ccc(NC(C)=O)cc2)cc1OC 1866804804 XONRAYXMMWRKFQ-GOSISDBHSA-N 493.538 0.942 0 10 JCAE CC[C@H](NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)N1CCC[C@H](CO)C1 1868743370 IVUTXXWCLLNPJG-LPHOPBHVSA-N 453.561 0.935 0 10 JCAE NC(=O)C1CCN(c2nc(=NC(=O)c3ccc(F)cc3)n([C@@H]3CCS(=O)(=O)C3)[nH]2)CC1 1870067874 ZVOCNWUUANTFLP-OAHLLOKOSA-N 450.496 0.153 0 10 JCAE CCOC(=O)N1CCN(c2nc(NC(=O)COc3ccccc3)n([C@H]3CCS(=O)(=O)C3)n2)CC1 1870072169 MRRBJVCMGFCZRR-INIZCTEOSA-N 492.558 0.934 0 10 JCAE COc1ccc(NC(=O)COc2cn(CCCO)c(CN(CCO)CCO)cc2=O)c(OC)c1 1870391840 SWHNWDMBFGBWDM-UHFFFAOYSA-N 479.530 0.052 0 10 JCAE CC(=O)NCCn1cc(OCC(=O)N2CCCCCC2)c(=O)cc1CN1CCC(C(N)=O)CC1 1870498849 TZAKIAJKUWAAGP-UHFFFAOYSA-N 475.590 0.463 0 10 JCAE CCN(CC)CCCn1cc(OCC(=O)NCCOC)c(=O)cc1CN1CCN(C(C)=O)CC1 1870525787 OREPRTQPLZFJKP-UHFFFAOYSA-N 479.622 0.386 0 10 JCAE CC[C@H](C)NC(=O)COc1cn(CCCN(C)C)c(CN2CCN(CCO)CC2)cc1=O 1870532738 QVUXGWYVTUJILF-IBGZPJMESA-N 451.612 0.203 0 10 JCAE Cc1nnc(NC(=O)COc2cn(C[C@H]3CCCO3)c(CN3CCN(C)CC3)cc2=O)s1 1870571460 XDSLKVUFMRNGGK-QGZVFWFLSA-N 462.576 0.952 0 10 JCAE CN(CCO)Cc1cc(=O)c(OCC(=O)NCc2ccccc2Cl)cn1CCN1CCOCC1 1870653453 IVGIOEWCXQTPJX-UHFFFAOYSA-N 493.004 0.953 0 10 JCAE CCCCOC(=O)COc1cn(CCN2CCOCC2)c(CN2CCN(CCO)CC2)cc1=O 1870764688 UHZFZZFVSXPYLH-UHFFFAOYSA-N 480.606 0.013 0 10 JCAE COc1cc(N=c2[nH]c(=NCCc3cnc[nH]3)[nH]c(=NCCc3cnc[nH]3)[nH]2)cc(OC)c1 1871467120 HDISOPLVJHBDOV-UHFFFAOYSA-N 450.507 0.654 0 10 JCAE CCN(CC)CCCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CC(O)C2)n1 1871509496 DTWCINSHODJRJP-UHFFFAOYSA-N 450.569 0.009 0 10 JCAE CCN(CC)CCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2ccc3nc[nH]c3c2)[nH]1 1871626043 DKVGSUAHPKTZFK-UHFFFAOYSA-N 482.637 0.984 0 10 JCAE CCN(CC)CCN=c1nc(N2CCC(C(N)=O)CC2)[nH]c(=Nc2cc(OC)cc(OC)c2)[nH]1 1871688055 WKROAIRXFQNWNC-UHFFFAOYSA-N 472.594 0.932 0 10 JCAE CCN(CC)CCNC(=O)c1ccc(Nc2nc(=NCCO)nc(N3CCN(CC)CC3)[nH]2)cc1 1871703874 OIGCVBPUWSGLRP-UHFFFAOYSA-N 485.637 0.655 0 10 JCAE CCCNC(=O)CN([C@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(C)(=O)=O 1872275785 XIUNVBVTDMGFBA-LJQANCHMSA-N 453.609 0.943 0 10 JCAE CC(C)NC(=O)[C@H](C)N1CCN(C(=O)c2c3c(nn2[C@H]2CCS(=O)(=O)C2)CCC3)CC1 1890330014 DAOGFVHJPOAFCF-HOTGVXAUSA-N 451.593 0.402 0 10 JCAE O=C1CN(C2CN(C(=O)C[C@H]3CSc4nc5c(cnn5-c5ccccc5)c(=O)n43)C2)CCN1 1892236167 MUIDGIRIXMKVLW-HNNXBMFYSA-N 465.539 0.262 0 10 JCAE COC(=O)CN(C)S(=O)(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 1999240064 SNPODVCSHDUTLE-UHFFFAOYSA-N 457.549 0.820 0 10 JCAE C[C@@H](NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)OC(C)(C)C)C1(O)CN(C(=O)OC(C)(C)C)C1 2059998479 KFRHEHQTXRQJHP-KGLIPLIRSA-N 479.596 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FHKROEYMFRKVNB-CQSZACIVSA-N 452.576 0.876 0 10 JCAE CCN(C(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)c1ncc(C(=O)OC)s1 1586961644 DXTCCPAMTIODQJ-NSHDSACASA-N 452.514 0.983 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CC3(C(N)=O)CCCC3)C[C@H]2C)CC1 1596267371 HLALCMCCTNUXFE-IEBWSBKVSA-N 488.637 0.451 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc([C@H]3CCCCO3)n2CC2(O)CCS(=O)(=O)CC2)C1 1596437648 CIHQQSLKFAWBPD-IAGOWNOFSA-N 455.581 0.564 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@@H](N3CCCS3(=O)=O)C2)n1C[C@@H]1CCCN1CCCO 1608480272 HGLQYKBTGYUOAA-RBUKOAKNSA-N 497.666 0.267 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC3CCOCC3)CC2)n1C[C@]1(O)CCO[C@H]1C 1608592035 CPPCEPXYRFTWCQ-HTAPYJJXSA-N 450.584 0.505 0 10 JCAE C[C@@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(-c2cnccn2)n1C[C@H](C)CN1CCOCC1 1611620992 DHGPWPFGQDLRKN-IXDOHACOSA-N 451.597 0.961 0 10 JCAE C[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cnn3ccccc23)CCN1S(C)(=O)=O 1611708706 DTDNGRSUESNGGT-LSDHHAIUSA-N 496.619 0.054 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2CCCCC2)CC1 1615941502 HVJNJTFJCYBOCF-IBGZPJMESA-N 497.666 0.449 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC2CCOCC2)CC1 1615989340 BSTLWBRXSMBYPZ-HNNXBMFYSA-N 458.585 0.984 0 10 JCAE O=C(N[C@@H]1CC(=O)N(CCN2CCOCC2)C1)[C@@H]1CC(=O)N(c2ccc(Cl)c(F)c2)C1 1618475350 HYWPNFGRMGTIKQ-HUUCEWRRSA-N 452.914 0.881 0 10 JCAE CO[C@@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CCC(N)=O)CC1 1618940509 BWSBITDNPZVQFV-HOCLYGCPSA-N 458.585 0.128 0 10 JCAE COC[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2CN(C(=O)OC(C)(C)C)C2)CCO1 1619728427 GPSURUHEMVDCBR-GDBMZVCRSA-N 488.611 0.607 0 10 JCAE COC(=O)Cc1cc(Br)ccc1S(=O)(=O)N1CCC[C@H](O)[C@@H]1C(=O)OC 1622029743 HIBHXOURUANJSM-SWLSCSKDSA-N 450.307 0.852 0 10 JCAE O=C(NCc1ccc(F)cc1)c1nccnc1C(=O)N1CCC(O)(CN2CCOCC2)CC1 1623779789 AUXPRRNZDNSPDM-UHFFFAOYSA-N 457.506 0.845 0 10 JCAE C[C@](O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1 1633631175 FWPJVHUECMRBIS-SFHVURJKSA-N 457.409 0.312 0 10 JCAE CCO[C@@H]1C[C@@](O)(CNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1(C)C 1639991858 IBSGFMFNGHGACZ-DENIHFKCSA-N 453.605 0.984 0 10 JCAE C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3CCSC[C@H]3C(N)=O)cc2)C[C@@H](C)O1 1642303177 IDFMHJUENZRWGV-CPUCHLNUSA-N 456.590 0.326 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCc2cccs2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1649547053 FTBSEQHLYOWXCX-GJZGRUSLSA-N 490.677 0.910 0 10 JCAE CCC1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C(=O)[C@H]3CCCN3C)CC2)CC1 1649601846 HKMYJJSYCQLETG-IAGOWNOFSA-N 467.640 0.821 0 10 JCAE NC(=O)[C@H]1Cc2ccccc2N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 1657698686 CGCKYIWENJEREQ-KRWDZBQOSA-N 458.540 0.810 0 10 JCAE COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CC[C@@H](C(=O)NCC(F)(F)F)C2)c1 1662925440 DYYYOYYJGPJAAY-LLVKDONJSA-N 452.407 0.949 0 10 JCAE COC(=O)[C@H]1CC[C@H](C(=O)OC)N(S(=O)(=O)c2ccc(OCC(=O)NC3CC3)cc2)C1 1664501510 GDPUYFBVSCEBQT-SUMWQHHRSA-N 454.501 0.459 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(CN4CCCC4=O)n3CC(C)(C)CN(C)C)C[C@H]2C)CC1 1690866441 RSNQOTQZXOJFJF-TZIWHRDSSA-N 488.681 0.977 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(=O)N3CCCCCC3)CC2)n1C[C@]1(O)CCO[C@@H]1C 1692535760 ACKIZFFKGAKRGC-NTKDMRAZSA-N 491.637 0.481 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(-c2cc(Br)c[nH]2)nnc1N1CC[C@H](C(N)=O)C1 1692567644 GJKJITPPJWFVJW-NSHDSACASA-N 474.385 0.675 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](N3CCCC3=O)C2)n1CCN(C)CC(F)(F)F 1692787563 CPKZBRRTCSCYOF-LSDHHAIUSA-N 495.572 0.974 0 10 JCAE Cc1ccc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(CC(=O)N3CCCC3)CC2)c(=O)n1C 1693084956 ABSMBIBRYRAWBX-UHFFFAOYSA-N 484.605 0.216 0 10 JCAE Cc1ccccc1N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCn2cncn2)CC1 1693275768 HGVIIWUIYBBICX-KRWDZBQOSA-N 459.580 0.815 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(COCC)n2Cc2nncn2-c2ccccc2)CC1 1695937567 FRLFFNWEOBZJDF-UHFFFAOYSA-N 453.551 0.702 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc(Cc2ccncc2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1696473246 FGOZGBSIGWJZLV-QGZVFWFLSA-N 470.621 0.416 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCC[C@@H]2C)CC1 1696492914 CAABLRUTISPIGT-IRXDYDNUSA-N 488.680 0.573 0 10 JCAE CNC(=O)CCN(C)c1nnc(-c2ccc(C)o2)n1CCS(=O)(=O)N1CCSCC1 1696989739 DTZOFCRTLRFRTH-UHFFFAOYSA-N 456.594 0.797 0 10 JCAE COC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(O)c2)C1 1697036413 CAVOMQDWCWSXOU-SJLPKXTDSA-N 479.559 0.754 0 10 JCAE CO[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H]([C@H]2CCCO2)C1)C(C)C 1697170641 HHPFIGOGXIXUJF-MKXGPGLRSA-N 487.623 0.666 0 10 JCAE COc1ccccc1Cc1nnc(N2CCS(=O)CC2)n1CCN1CCCS1(=O)=O 1697588666 GFCDNXIQUJINTA-UHFFFAOYSA-N 453.590 0.482 0 10 JCAE COCCN(C)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCCN(CC(F)(F)F)CC1 1698030510 DCYYTRPRWJSHHB-INIZCTEOSA-N 482.573 0.833 0 10 JCAE CO[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](c2ccco2)N(C)C)C[C@H]1OC 1698287627 HYRMSEBLBFZUNW-HDEZJCGLSA-N 456.569 0.634 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N2CCCCCC2)C1 1705958539 HDHFGJBBOIIJGW-IEBWSBKVSA-N 497.666 0.986 0 10 JCAE CC(=O)N1CCN(c2nnc(COc3ccc(C)cc3)n2CCS(=O)(=O)N(C)C)CC1 1705999181 AGJJCDBVEJVSRT-UHFFFAOYSA-N 450.565 0.725 0 10 JCAE CC(C)n1nc(-c2nnc(N3CCNC(=O)CC3)n2CCS(C)(=O)=O)c2ccccc2c1=O 1706578499 FXQQRMHGWBFPSE-UHFFFAOYSA-N 473.559 0.607 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(=O)N3CCCC[C@@H]3C)CC2)n1CCNC(=O)C1CC1 1706622055 IEBNVLSPNZOFTE-SFHVURJKSA-N 488.637 0.466 0 10 JCAE C[C@H](CC(N)=O)N(C)c1nnc(Cn2ccc3ccccc32)n1C[C@]1(O)CCS(=O)(=O)C1 1706758320 AIUQWKQGJGRCGN-QVKFZJNVSA-N 460.560 0.531 0 10 JCAE CC1(C)CCC[C@]1(O)Cn1c(CN2CCCC2=O)nnc1N1CCN(S(C)(=O)=O)CC1 1706943933 DNPYOBKWNHTUCT-FQEVSTJZSA-N 454.597 0.423 0 10 JCAE CC[C@@H](C)c1nnc(N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)n1CC1(O)CCOCC1 1708497143 FQPJUFACXJRQHE-MSOLQXFVSA-N 471.624 0.964 0 10 JCAE CC[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCS(=O)(=O)NC(C)C)C1 1709301974 FXRCTRRGDZKEOC-CVEARBPZSA-N 478.641 0.175 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc(-c3cnn(C)c3)n2CCCS(C)(=O)=O)CC1 1710003940 CODUHKPLCZBABY-UHFFFAOYSA-N 452.585 0.697 0 10 JCAE CN(CC(C)(C)CN1CCOCC1)c1nnc(CN2CCCC2=O)n1C[C@@H]1COCCO1 1711060495 GARMYPVKOOMDIK-GOSISDBHSA-N 450.584 0.611 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc([C@@H]3COc4ccccc4O3)n2CCS(=O)(=O)NC)C1 1711343981 HSHZHANYRABOGI-YOEHRIQHSA-N 464.548 0.302 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@H]2CCN(CC(F)(F)F)C2)CCO1 1711357690 BSNVITATOBJEOT-CABCVRRESA-N 496.494 0.761 0 10 JCAE CO[C@@]1(Cn2c(-c3cccc(S(C)(=O)=O)c3)nnc2N(C)CC(=O)N2CCOCC2)CCOC1 1711621306 CTFLVBZRGFVMAG-JOCHJYFZSA-N 493.586 0.449 0 10 JCAE COCCN1C[C@@H](Cn2c(COc3ccc(F)cc3)nnc2N2CCS(=O)(=O)CC2)CC1=O 1712472795 IETHPNMPKBICIZ-INIZCTEOSA-N 481.550 0.726 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc([C@H](C)NS(C)(=O)=O)n3Cc3ccoc3)C[C@H]2C)CC1 1722775932 COBYYHYDEQKBRM-FUHIMQAGSA-N 493.634 0.909 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(=O)N3CCCCC3)CC2)n1C[C@@H]1CCC=CO1 1723951717 CSBHLYBRPMGSCJ-OALUTQOASA-N 495.650 0.716 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCC(F)(F)F 1726448063 DMTKXQXVADDEID-CHWSQXEVSA-N 468.502 0.620 0 10 JCAE CCO[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(OC)CCOC2)C1 1728948214 HPGNUYUZLHHOFP-MBOZVWFJSA-N 473.596 0.422 0 10 JCAE CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](C(F)(F)F)O[C@H](C)C1 1729199301 FEMGVXUMYSSNHD-WOPDTQHZSA-N 477.531 0.479 0 10 JCAE Cn1cccc1-c1nnc(N2CCC[C@H](S(C)(=O)=O)C2)n1CCN1CCCS1(=O)=O 1729587183 CAMMDWOXYLOOCP-HNNXBMFYSA-N 456.594 0.333 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CC[C@@H](F)C1 1729625831 BDVQCSYEDPYSTL-QXSJWSMHSA-N 460.576 0.568 0 10 JCAE COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(NC(=O)c2ccccc2)CC1 1730769466 ADDIUDOXJIQIPV-IBGZPJMESA-N 492.602 0.656 0 10 JCAE CC(=O)N1CCCN([C@H]2CN(c3nnc(C(=O)NC(C)C)n3C[C@H]3CCC(=O)N3)C[C@@H]2C)CC1 1741038258 PFKBOQFTJHAMIO-UHOSZYNNSA-N 474.610 0.074 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H](N3CCCS3(=O)=O)C2)n1CC1(O)CCCC1 1741668357 GKAFMUDKSDNOFO-INIZCTEOSA-N 454.597 0.726 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc(-c2cccnc2)n1C[C@H]1CCCN1S(C)(=O)=O 1741888038 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460.627 0.484 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCC=CO2)CC1 1314544538 IFWFFYODYFMQLD-GDBMZVCRSA-N 476.625 0.489 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCC(C(=O)N2CCC(C)CC2)CC1 1315062834 AGZSPVUYNHEXQX-UHFFFAOYSA-N 483.639 0.440 0 10 JCAE COCC[C@](C)(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H]([C@@H]2CCOC2)C1 1315971991 DHZBTFSCWHMSER-WIRSXHRWSA-N 487.623 0.261 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@]3(CCOC3)C2)n1CC1(S(C)(=O)=O)CCC1 1360687862 ANRKUDOYPIUYAY-YOEHRIQHSA-N 461.610 0.472 0 10 JCAE CCOc1ccc(S(=O)(=O)NCC(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cc1OCC 1442797913 CTVMJCIJBVVTKH-ROUUACIJSA-N 455.577 0.820 0 10 JCAE CS(=O)(=O)c1cccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCC2)c1 1463469869 HUXQVJAWHKQGRV-IBGZPJMESA-N 452.554 0.839 0 10 JCAE O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)C3CC3)CC2)cc1 1464087764 GVPRPLWHHOBJML-UHFFFAOYSA-N 455.480 0.777 0 10 JCAE O=C(CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCO[C@H](c2nn[nH]n2)C1 1464878692 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CNC(=O)CCn1c(C2CCN(c3ncccn3)CC2)nnc1N1C[C@@H](COC)O[C@H](C)C1 1618801306 GUHUTDABXRSBEN-AEFFLSMTSA-N 458.567 0.828 0 10 JCAE CO[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)NC(C)(C)C)CC1)C1CC1 1618969962 ACYUZRFGYFKZLU-GDBMZVCRSA-N 471.628 0.943 0 10 JCAE COc1ccccc1Cc1nnc(N(C)[C@@H]2CCS(=O)(=O)C2)n1CCNC(=O)c1cc[nH]n1 1619408284 BPAYTVQFGKQBQR-MRXNPFEDSA-N 473.559 0.654 0 10 JCAE COc1ccccc1CN(CCO)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCOC[C@H]1C 1619432837 GZHIOGMVWSXSLF-UYAOXDASSA-N 493.630 0.908 0 10 JCAE Cc1cc(S(N)(=O)=O)ccc1CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 1622073712 CVVTYTJJNDZZGI-UHFFFAOYSA-N 453.542 0.593 0 10 JCAE Cc1cc(C(=O)NC2CCN(C(=O)CCC(=O)N3CCN(c4ncccn4)CC3)CC2)no1 1631253965 FMCJYVIFNDOHNH-UHFFFAOYSA-N 455.519 0.623 0 10 JCAE Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccc4c(c3)C(=O)NCC4)CC2)cc1 1632554909 ADLWDUHZFHSONC-UHFFFAOYSA-N 456.568 0.904 0 10 JCAE Cc1ccc(C(=O)NC[C@@]2(O)CCS(=O)(=O)C2)cc1S(=O)(=O)NCc1ccccc1 1635645793 GGKREDPJZCWNEP-FQEVSTJZSA-N 452.554 0.753 0 10 JCAE CCS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c1 1638644877 CACKRBULQPABAI-UHFFFAOYSA-N 455.924 0.236 0 10 JCAE NS(=O)(=O)c1ccc(C(=O)N2CCn3c(nnc3-c3cncc(Br)c3)C2)o1 1639745008 HIPIVNSGSNDYCX-UHFFFAOYSA-N 453.278 0.999 0 10 JCAE CCS(=O)(=O)NCCc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@H]2C)s1 1669147094 GCZFPQDNHANCQX-CABCVRRESA-N 451.636 0.714 0 10 JCAE CC(=O)NCC1CCN(c2nnc(-c3ccccn3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1690947443 BTPXQEVZFYDKGM-GOSISDBHSA-N 461.592 0.974 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)CCN2CCOCC2)n1Cc1cccnc1-n1cccn1 1692502871 BBQGYJMAICOFNQ-UHFFFAOYSA-N 453.551 0.814 0 10 JCAE CCN1C[C@H](C)N(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](C)N2CCOCC2)C[C@@H]1C 1695803376 BPUMERYVWILZCW-CADBVGFASA-N 454.641 0.820 0 10 JCAE CN(CC(C)(C)C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCS(=O)(=O)CC1 1696660849 HGQNLZTWIGYOMN-HNNXBMFYSA-N 493.652 0.033 0 10 JCAE C[C@@H](C(=O)N1CCCC1)N1CCN(c2nnc(-c3ccc[nH]3)n2CCS(=O)(=O)N(C)C)CC1 1706079313 IEYBQRRYYUCBGF-KRWDZBQOSA-N 478.623 0.298 0 10 JCAE C[C@@H]1CCC[C@H](N(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)N(C)C)C1 1708029090 HSAMAWLODRFDFF-KFWWJZLASA-N 450.631 0.795 0 10 JCAE CCN(CC(C)C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CC1 1709982628 HAJOKHHOBFNEDV-HNNXBMFYSA-N 463.626 0.671 0 10 JCAE CCn1cc([C@H]2CN(c3nnc([C@@H]4CCS(=O)(=O)C4)n3CCCC(=O)N(C)C)CCO2)cn1 1710176548 CDXUBPDUXBBHJZ-SJLPKXTDSA-N 479.607 0.843 0 10 JCAE CCn1cc(CN(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2CCS(=O)(=O)C2)cn1 1710181535 HTUZRJVOVJYAIF-ZBFHGGJFSA-N 456.594 0.468 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CCC2CC2)CCO1 1711356908 COKYWUAABICJCY-SFHVURJKSA-N 462.576 0.947 0 10 JCAE CO[C@H](Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)N2CCOCC2)CC1)C(C)C 1711542550 BMKLVINZOAVTMI-DLBZAZTESA-N 487.627 0.134 0 10 JCAE COc1ccc(OCc2nnc(N3CCOC[C@@H]3C)n2C[C@]2(O)CCS(=O)(=O)C2)cc1 1711885955 FUDYCCKMAUHSLJ-MGPUTAFESA-N 452.533 0.640 0 10 JCAE O=C(Cn1c(Cc2ccncc2)nnc1N1CCN(CC(=O)NC2CC2)CC1)NCC(F)F 1712904946 DRGNBAQSNDSVIV-UHFFFAOYSA-N 462.505 0.046 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(Cn4nc(C)cc4C)n3CCS(C)(=O)=O)C[C@@H]2C)CC1 1722799394 RQHLYLVWBATQGP-OXJNMPFZSA-N 492.650 0.173 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H]4CCOC4)n3CCCCCS(C)(=O)=O)C[C@@H]2C)CC1 1722799949 WFJVNVBHKLMYQP-SESVDKBCSA-N 496.678 0.986 0 10 JCAE CC(C)Cc1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1CC1(N(C)C)CCOCC1 1723329289 HJHIWGJHCMAGRC-UHFFFAOYSA-N 477.654 0.568 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](NC(=O)C(C)(C)C)C2)n1CCn1cncn1 1723941066 DOXFDIBBYHNCEF-HUUCEWRRSA-N 467.600 0.311 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](N3CCCC3=O)C2)n1CCC(=O)N1CCCCC1 1723941401 GTPYBVDYFAOJBM-ZWKOTPCHSA-N 495.650 0.882 0 10 JCAE Cc1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC(N3CCCNC3=O)CC2)n(C)n1 1725846090 HKQGJMUKNROTHL-OAHLLOKOSA-N 479.611 0.363 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCN(CC(=O)N(C)C)CC3)n2Cc2ncccc2N(C)C)n1 1726139235 IBOKLZOUSKEVFQ-UHFFFAOYSA-N 480.621 0.859 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@@H]2CCCCO2)n1CCS(=O)(=O)N1CCSCC1 1727649151 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AWPIIHSHGBERJU-OALUTQOASA-N 450.584 0.867 0 10 JCAE CCCCN(C)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](OC)C1 1294225569 FPBNDINZXOOMHV-ZWKOTPCHSA-N 458.629 0.958 0 10 JCAE CN(C)C1CCN(CCNC(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1 1294377552 DWSUIJZTGWNMLY-UHFFFAOYSA-N 453.428 0.931 0 10 JCAE COC(=O)N1CCC([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)CC1 1296638016 AZDHBOCNNJEQDW-XCRHUMRWSA-N 457.524 0.933 0 10 JCAE CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)N2CC[C@H](C(F)(F)F)[C@H](CO)C2)s1 1297739772 FSFMICCOJYBXRU-AAEUAGOBSA-N 457.496 0.682 0 10 JCAE CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@@H]1CCCC(F)(F)[C@H]1O 1299283125 CBBNYKTVQIMLFL-KFWWJZLASA-N 454.517 0.433 0 10 JCAE COc1ccc(CCn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCS(=O)(=O)CC2)cc1 1300149399 CWRMWBPYFJRHDD-GOSISDBHSA-N 499.615 0.097 0 10 JCAE CC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2CCCNC(=O)c2cccc(O)c2)[C@H](C)C1 1301711478 HVSIOHKYIPMRBP-MRXNPFEDSA-N 471.562 0.999 0 10 JCAE CC(C)N1CCN(c2nnc(CN3CCCC3=O)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1 1303316589 FSPTXRIINQZCHJ-UHFFFAOYSA-N 482.589 0.194 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)CCS(C)(=O)=O)n1C[C@@H](N1CCOCC1)C(F)(F)F 1303341603 BVADZSHBJSVTBK-CYBMUJFWSA-N 470.518 0.160 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H](S(C)(=O)=O)C2)n1CCCN1CCCCC1=O 1303387053 BEZQRNWSLGOJIO-INIZCTEOSA-N 454.597 0.832 0 10 JCAE C[C@@H](Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1)N(C)C(=O)OC(C)(C)C 1303711837 GNRZVVUDVCZVSU-HRCADAONSA-N 499.638 0.955 0 10 JCAE C[C@H]1COCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCc1ccc(S(C)(=O)=O)cc1 1303870453 FZGBXLGMOHCTDM-LSDHHAIUSA-N 471.605 0.760 0 10 JCAE C[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCOCC2(C)C)C1 1305090625 GGBHDDGKSIHHHA-DLBZAZTESA-N 456.613 0.568 0 10 JCAE C[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CCCS(C)(=O)=O)CCN1CC(F)(F)F 1305168574 CZINWKVYBDKMMZ-QWHCGFSZSA-N 452.503 0.737 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(Cc3ccncc3)n2C[C@@H]2COCCO2)CC1 1313698531 GZGUUVSIUFFWQZ-HXUWFJFHSA-N 457.579 0.670 0 10 JCAE CCN(C[C@@H]1CCCO1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N(C)C 1313779003 CBNQXEMCQKGHTG-JKSUJKDBSA-N 458.585 0.095 0 10 JCAE CCN(C[C@H]1COc2ccccc2O1)c1nnc([C@H](C)NS(C)(=O)=O)n1CC(=O)N(C)C 1313783351 AXDMUQGWYDLRCX-GJZGRUSLSA-N 466.564 0.643 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc([C@H]2CCC(=O)N2)n1CCn1c(O)nc2ccccc21 1313827584 DFVTUKSTBZEJNF-OAHLLOKOSA-N 461.548 0.856 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2cccc(COC)c2)CC1 1313991877 BIMJRJUSKAMFIL-LJQANCHMSA-N 455.563 0.682 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(C(=O)Nc3ccc(C)c(C)c3)n2CCCN2CCOCC2)CCO1 1315008765 GQRSUYDIARYHHS-FQEVSTJZSA-N 485.589 0.821 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(C(C)=O)C2(CCCCC2)C1 1315066495 HVDGUNBBUCAJKW-QGZVFWFLSA-N 454.597 0.703 0 10 JCAE COc1ccc(OCc2nnc(N3CCN(S(C)(=O)=O)CC3)n2CC2([S@@](C)=O)CC2)cc1 1315535848 DRPXHCWQBZEFIU-WJOKGBTCSA-N 483.616 0.858 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccsc2)C[C@@H]1C 1316132058 ASNNNRQOHIJOGM-WMZOPIPTSA-N 484.648 0.878 0 10 JCAE C[C@H]1CN(c2nnc(Cc3ccncc3)n2C[C@@H]2CCS(=O)(=O)C2)CCN1S(C)(=O)=O 1316500606 GGWDJBJVGQMITF-RDJZCZTQSA-N 468.605 0.169 0 10 JCAE CC(C)(C)OC(=O)N1CC(Cn2c(CN3CCCC3=O)nnc2N2CCS(=O)CC2)C1 1359554337 HYYXHSYTKXVWJQ-UHFFFAOYSA-N 452.581 0.836 0 10 JCAE C[C@H](CC(N)=O)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCOc1cccc(F)c1 1360492030 AVNOOAYWOXQKSE-RHSMWYFYSA-N 484.554 0.529 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCc3sccc3C2)n1CCN1CCCS1(=O)=O 1360688051 FBQMUWRGZHGTJF-CYBMUJFWSA-N 474.634 0.548 0 10 JCAE CC(C)(C)OC(=O)Nc1ccc(CC(=O)N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)nc1 1457580178 FLEOAHYLRAQPIE-IRXDYDNUSA-N 454.549 0.273 0 10 JCAE COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCc3ccon3)CC2)cc1 1466586450 CFVOSVLCEUHXDD-UHFFFAOYSA-N 450.517 0.655 0 10 JCAE CCCCS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)cc1 1474867674 DQISJYWJVYPKLP-OAHLLOKOSA-N 453.608 0.931 0 10 JCAE Cc1cccc(-c2nnc(N3CCN(CC(=O)NC(C)C)CC3)n2C[C@@H]2CCS(=O)(=O)C2)n1 1492518380 CXPLIZBGFDLHDN-SFHVURJKSA-N 475.619 0.730 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2[C@@H]2C[C@H]2C)C[C@@H](C)O1 1493378400 DANOCIZPAHOYHT-SFFUCWETSA-N 456.613 0.737 0 10 JCAE CCc1ccccc1OCc1nnc(N2CCN(S(C)(=O)=O)CC2)n1CCS(C)(=O)=O 1498103697 IDKRRDOODKSCFP-UHFFFAOYSA-N 471.605 0.546 0 10 JCAE CCN(C)C(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)Cc2ccccc2)CC1 1501416143 CCPUMZPSXTXDDC-SFHVURJKSA-N 453.547 0.599 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC(n2cc(Cl)cn2)CC1 1503406742 BWOGCYNDHCSZOO-OAHLLOKOSA-N 470.987 0.812 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(-c3nnc(O)c4ccccc34)n2C[C@H](COC)OC)CCO1 1503776217 ICSXINXSQKZVEX-CZUORRHYSA-N 457.491 0.207 0 10 JCAE CNC(=O)CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@]1(N(C)C)CCC[C@H](C)C1 1503797854 HZAWPTVMOIAKEI-TWOQFEAHSA-N 457.645 0.971 0 10 JCAE CO[C@@]1(C)CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2cc[nH]n2)CC1 1504021363 DOWXXTDWMWCBDU-QRWLVFNGSA-N 465.580 0.729 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3cc(Br)cn3C)n2C[C@@]2(O)CCN(C)C2)CC1 1508240052 MLRYZYTVQZRYLX-LJQANCHMSA-N 466.384 0.781 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc(-c3csc(N4CCOCC4)n3)n2CC(=O)N(C)C)C1 1508345941 AWIKTRMVYJQKBC-INIZCTEOSA-N 476.607 0.679 0 10 JCAE CC(C)(C)NC(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC(N2CCCNC2=O)CC1 1508628638 ACJGSLXGKVIKFN-MRXNPFEDSA-N 460.583 0.918 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(NS(C)(=O)=O)CC2)n1Cc1ccccc1F 1510190157 CEQJTOQMQDSDSH-CYBMUJFWSA-N 474.584 0.594 0 10 JCAE C[C@@H]1CC[C@H](Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(OCC(N)=O)CC2)C1 1512075266 FJYPOPQKWTUXGN-SOLBZPMBSA-N 484.623 0.518 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(CN3CCCC3=O)n2Cc2nncn2CC)CC1 1515560295 FRXBTMVEXCHQIB-UHFFFAOYSA-N 472.598 0.051 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2nccnc2C)CC1 1515999407 GXHLVSCAMYTTMY-OAHLLOKOSA-N 465.584 0.081 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(-c3ccc[nH]3)n2CCN2CCOC[C@@H]2C)CC1 1516829567 DNZIEZIWBPJEMK-INIZCTEOSA-N 451.597 0.902 0 10 JCAE COc1ccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC(NS(C)(=O)=O)CC2)cc1O 1518269744 CRXGOEAXMYVSEU-HNNXBMFYSA-N 464.548 0.510 0 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0.126 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](c3ccco3)C2)n1CC1([S@@](C)=O)CC1 1751236568 HKNVCRUJXJTTBO-QJBKHBHLSA-N 457.578 0.970 0 10 JCAE Cc1nccnc1N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC(=O)NC(C)C)CC1 1751815760 CDNHKEAVJUQGEF-KRWDZBQOSA-N 476.607 0.520 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCc2nnc(C)s2)C1 1760658868 IACFVSJCBKHQKE-HOTGVXAUSA-N 467.621 0.935 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCCN(S(C)(=O)=O)CC2)n1Cc1nccn1C(F)F 1761230547 DHPHLPWRKHUXGL-UHFFFAOYSA-N 460.511 0.528 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N(C)CCN1C[C@H](C)O[C@H](C)C1 1761269774 DKCZTWJGECAULE-IXDOHACOSA-N 471.628 0.102 0 10 JCAE CCc1nnc(N2CCCN(C(=O)Cc3cccc(F)c3)CC2)n1CCS(=O)(=O)NC 1763067678 HBSAZEMEVCZPSL-UHFFFAOYSA-N 452.556 0.810 0 10 JCAE C[C@@H](CC(N)=O)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCN1CCCO[C@H](C)C1 1763202565 BFPSTLHWTVKBTN-GVDBMIGSSA-N 456.613 0.381 0 10 JCAE CC[C@@H](C)c1nnc(N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)n1CCS(C)(=O)=O 1763694553 HBEFTCYKXOQJBT-CVEARBPZSA-N 463.626 0.467 0 10 JCAE CC[C@@H](C)c1nnc(N2CCC[C@@H](CN3CCOCC3)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1763715209 BBRKEQMAOFILOR-LVCYWYKZSA-N 455.625 0.890 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCC(C(=O)NC)CC2)n1CCN1CCCS1(=O)=O 1764108356 FWDQLZISIXCFRZ-UHFFFAOYSA-N 469.612 0.194 0 10 JCAE CCc1ccccc1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1764517929 GBGQLNMABLWMKN-JKSUJKDBSA-N 484.648 0.969 0 10 JCAE CCCNC(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@@H](CNC(=O)OC(C)(C)C)C1 1764547966 CBRXBKWJDFMESJ-JKSUJKDBSA-N 479.582 0.875 0 10 JCAE CCCNC(=O)Cn1c(-c2cnn(-c3ccccc3)c2)nnc1N1CCN(CCOC)C(=O)C1 1764570848 DQSHYADDGGTQBB-UHFFFAOYSA-N 466.546 0.952 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(S(C)(=O)=O)CC3)n2CC2(OC)CCCC2)CCOC1 1765917668 AOKBEJIVCBNWPP-FQEVSTJZSA-N 457.597 0.971 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc(-c3cnccn3)n2C[C@@H](COC)OC)CC1 1766695719 BAFDOXPNDDDVAY-INIZCTEOSA-N 453.569 0.647 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3ccccc3)n2C[C@H]2CCCN2S(C)(=O)=O)C1 1767251486 BNKQXIJOPCRGJI-MSOLQXFVSA-N 482.632 0.887 0 10 JCAE CCS[C@@H]1CCCCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1768382167 GCSDGVGOEOGSAG-SPYBWZPUSA-N 457.622 0.891 0 10 JCAE CN(C)[C@@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCOCC1)c1ccco1 1768479360 IEABJOFBGCMGKD-FUHWJXTLSA-N 468.580 0.734 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(F)cn1 1769140665 CTKWSWHJMZMIAE-XJKSGUPXSA-N 469.543 0.012 0 10 JCAE COC[C@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(CO)c2)CCO1 1769504629 FLMNRBBKCLIZQB-RTBURBONSA-N 481.575 0.003 0 10 JCAE CS(=O)(=O)NCCn1c(C(=O)Nc2ccccn2)nnc1N1CC[C@@H](C2CCOCC2)C1 1770360402 DUQVFROSZUNUOO-MRXNPFEDSA-N 463.564 0.728 0 10 JCAE COc1ccccc1Cc1nnc(N2CCN(S(C)(=O)=O)CC2)n1CCS(C)(=O)=O 1770460072 AQJITBMMYQFHDE-UHFFFAOYSA-N 457.578 0.004 0 10 JCAE COCCN1C[C@@H](Cn2c([C@H]3CCOC3)nnc2N2CCCN(C(=O)C(C)C)CC2)CC1=O 1771128477 ALXIMNAOTLFNHN-OALUTQOASA-N 462.595 0.972 0 10 JCAE C[S@](=O)C1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCSC(C)(C)C2)CC1 1771370248 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CCn1cc(OCC(=O)NC[C@H]2CCCO2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1870983249 PCOJMHYUYYBXQX-QGZVFWFLSA-N 464.544 0.802 0 10 JCAE CC(=O)Nc1cccc(N=c2[nH]c(N3CCN(C)CC3)nc(=NCCCN3CCCC3=O)[nH]2)c1 1871530616 MLIKSIVOUXZKEM-UHFFFAOYSA-N 467.578 0.594 0 10 JCAE CC(=O)Nc1ccc(C)c(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCCCCCO)[nH]2)c1 1871623596 MTBQDTCVJSLDHF-UHFFFAOYSA-N 486.621 0.805 0 10 JCAE NS(=O)(=O)c1ccc(CNC(=O)Cc2nonc2OCC(=O)N2CCCCCC2)cc1 1872653609 VHCXCQCNNCWEOS-UHFFFAOYSA-N 451.505 0.357 0 10 JCAE NS(=O)(=O)c1ccc(CNC(=O)CNC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 1873991424 KQLSPVDBCPSJJC-UHFFFAOYSA-N 489.554 0.206 0 10 JCAE O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1874187675 VRCNEJCWYSIEEN-GFCCVEGCSA-N 473.558 0.369 0 10 JCAE O=C(c1ccc(N2CCOCC2)nn1)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 1889865975 LDKKYVDNLQMSPK-UHFFFAOYSA-N 463.424 0.732 0 10 JCAE CCN=c1ccnc(N2CCN(C(=O)c3ccc(C(=O)N4CCN(C(C)=O)CC4)cc3)CC2)[nH]1 1890075845 DCFKPZGPPYEQPJ-UHFFFAOYSA-N 465.558 0.597 0 10 JCAE 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1596649785 FQBHBPVGRFSXLS-UHFFFAOYSA-N 454.376 0.815 0 10 JCAE CC(C)[C@](C)(O)Cn1c(CN2CCCC2=O)nnc1N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 1596857089 HGHRZDBEYVMHFQ-YADARESESA-N 475.638 0.940 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCCN(Cc3cnn(C)c3)CC2)n1CCc1cccnc1 1611702627 FTGNHGQMOIMQNW-GOSISDBHSA-N 487.634 0.972 0 10 JCAE Cc1cc(C)cc(OCc2nnc(N3CC[C@H](C(N)=O)C3)n2CCN2CCCS2(=O)=O)c1 1611922390 FFSQEROJQGDJIY-KRWDZBQOSA-N 462.576 0.821 0 10 JCAE Cc1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)N(CC(C)C)C[C@H]3C2)n(C)n1 1612466909 FGTGTGKIFMDFIE-FUHWJXTLSA-N 493.638 0.561 0 10 JCAE CCC[C@H](Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(S(C)(=O)=O)CC1)OC 1614393258 CVKYMZOYKBOEKH-OAHLLOKOSA-N 451.553 0.822 0 10 JCAE CC(=O)N1CCN(C(=O)[C@@H]2CCCCN2)CCCCOC[C@H](O)[C@H](O)[C@H](OCCC(C)C)C1 1615112917 DNWBTXXTVWYDPW-GPJHCHHRSA-N 471.639 0.769 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@H]3CCOC3)n2CC2(S(C)(=O)=O)CCCC2)CC1 1615959468 BUTANKORSNKFRY-INIZCTEOSA-N 454.597 0.991 0 10 JCAE CCOC(=O)N[C@@H]1CCCN(c2nnc(C(=O)NC(C)C)n2CCCN2CCOC2=O)C1 1616010751 GPHDDXHWJDBFGB-OAHLLOKOSA-N 451.528 0.974 0 10 JCAE CNS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCOc1ccccc1Cl 1618844566 GHSUXLYYSGZUOI-AWEZNQCLSA-N 492.023 0.898 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCc2cccc(C)n2)C1 1618875100 CLPRWPWMIJFQBH-MJGOQNOKSA-N 492.602 0.947 0 10 JCAE COCC[C@](C)(O)Cn1c(Cc2cccnc2)nnc1N1CCN(c2ccc(C(N)=O)cn2)CC1 1619777792 DBLCJSXCZORKQT-DEOSSOPVSA-N 480.573 0.872 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCSCC3)n2CCNC(=O)c2cccs2)C1 1620171490 CJASOHUOXUQAAU-CQSZACIVSA-N 486.645 0.656 0 10 JCAE C=CC(=O)NCCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1I 1628165026 WGJJBSRHCUZTGG-UHFFFAOYSA-N 451.286 0.574 0 10 JCAE CN(C)CCNC(=O)Cn1cc(NC(=O)[C@H]2CCCN(C(=O)COc3ccccc3)C2)cn1 1628211828 HRSFKMOEGWIELW-SFHVURJKSA-N 456.547 0.817 0 10 JCAE C[C@@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[C@H]1CN(C)CCO1 1630056597 AAYIFZSTRWQIQW-IEBWSBKVSA-N 452.577 0.135 0 10 JCAE 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0.882 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCCCO3)n2CCS(=O)(=O)CC2CC2)CC1 1313989816 IDVHIQUAGTURHZ-GOSISDBHSA-N 468.624 0.603 0 10 JCAE CCOC1CC(O)(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(F)(F)F)CC2)C1 1314250032 DIPCDILLQGJBBS-CBCUQQMYSA-N 484.545 0.503 0 10 JCAE CN(C)C(=O)C1(Cn2c([C@H]3CCC(=O)N3)nnc2N(CCS(C)(=O)=O)C2CC2)CCCC1 1314627949 HXTTWALTIRNMCT-MRXNPFEDSA-N 466.608 0.891 0 10 JCAE CN(CCN1CCOCC1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCCCCC1 1314873247 DQFOSHWCXRDERS-IBGZPJMESA-N 454.641 0.825 0 10 JCAE CNC(=O)CCN(C)c1nnc(-c2sc(N3CCOCC3)nc2C)n1CCC(=O)NC 1315031133 CNOXLCZCHBMLTJ-UHFFFAOYSA-N 450.569 0.255 0 10 JCAE CNC(=O)CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1cccc(N2CCOCC2)c1 1315031949 DQUVXUFUUCJHGN-MRXNPFEDSA-N 479.607 0.346 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CCOCCS(C)(=O)=O)CC1 1359385121 RGWVCWQCCORNLC-UHFFFAOYSA-N 499.615 0.078 0 10 JCAE CC(C)[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CCO1 1359745178 CDUMNSMBOVWCFH-DLBZAZTESA-N 454.597 0.657 0 10 JCAE CC(C)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)NC(C)C)[C@@H](C)C1=O 1360014464 GHBMGFSFZRGZNM-GJZGRUSLSA-N 457.601 0.106 0 10 JCAE CC(C)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCCS(=O)(=O)C2)CC1 1360152254 FXOJDBRFBIUSRN-IAGOWNOFSA-N 459.638 0.535 0 10 JCAE C[C@H](CC(N)=O)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccccc1F 1360492426 HLYSBGCMRFMXGV-CZUORRHYSA-N 454.528 0.499 0 10 JCAE C[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](N2CCOCC2)C(F)(F)F)C[C@@H](C)O1 1360717962 BZTKVDSPXYRWFV-LXTVHRRPSA-N 484.545 0.765 0 10 JCAE CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCCC(=O)N1CCN(C)CC1 1443475002 BWMJEGAIVRUOMW-GOSISDBHSA-N 456.634 0.675 0 10 JCAE CS[C@H]1CN(C(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)C[C@H]1N1CCCC1 1447360432 IDYGJVPHXZXICV-MOPGFXCFSA-N 454.618 0.822 0 10 JCAE COCCN1CN(C(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2Cc2ccccc2)CC1=O 1448281870 CTVJEOQKSWBMCX-JOCHJYFZSA-N 450.495 0.775 0 10 JCAE CN(Cc1nnc2n1C[C@H](C(F)(F)F)CC2)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 1464521044 HKQNEGSXTFCPOF-SNVBAGLBSA-N 453.468 0.871 0 10 JCAE CN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)N1CCC[C@@H](n2cc(CO)nn2)C1 1475340443 DYYFPSPZFVEZBC-QGZVFWFLSA-N 458.585 0.983 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@]2(O)CCO[C@H]2C)CC1 1501898674 AXKGUGBLESVFOU-FDDCHVKYSA-N 477.610 0.044 0 10 JCAE CCN1C[C@H](C)N(c2nnc(Cn3nc(C)cc3C)n2C[C@@]2(O)CCS(=O)(=O)C2)C[C@H]1C 1502260890 DRMHUOHKBATPAD-LQWHRVPQSA-N 465.624 0.608 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CCCN(C(C)C)C2)CC1 1502440515 AVYDZAHPEDZRNK-QZTJIDSGSA-N 484.671 0.860 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(Cc3ccc(F)cc3)n2CCS(=O)(=O)NC)C1 1502479701 CFFWPGARWTVVMD-INIZCTEOSA-N 474.584 0.075 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cccc(O)c2)CC1 1503284019 DIWGHCHXUHHPBW-INIZCTEOSA-N 498.631 0.152 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(CN3CCCC3=O)n2C[C@H](c2ccsc2)N(C)C)CC1 1503375973 BELKJTZRFPNHNK-LJQANCHMSA-N 488.662 0.975 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(-c3cccnc3)nnc2N(C)CCNS(C)(=O)=O)c1 1503827932 BWMQQNIZWBQOSV-UHFFFAOYSA-N 479.588 0.282 0 10 JCAE COc1ccc(CCC(=O)N2CCN(c3nnc(CN4CCCC4=O)n3CC(=O)N(C)C)CC2)cc1 1504217915 GRBYBUUPJMILAL-UHFFFAOYSA-N 497.600 0.779 0 10 JCAE COCCn1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(C(C)(C)C)CC2)cn1 1504896364 BCHSIMAAZBTYRH-INIZCTEOSA-N 468.628 0.700 0 10 JCAE CC(C)(C)C(=O)N[C@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2CCN2CCCS2(=O)=O)C1 1508444284 CLBRKABTLLZQOG-JKSUJKDBSA-N 481.623 0.396 0 10 JCAE CC(C)(O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H]2OCCC[C@H]2C1 1508727527 CIVYVLKPDIZNMW-ULQDDVLXSA-N 457.597 0.777 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(S(C)(=O)=O)CC2)n1C[C@@H]1CC[C@H](F)C1 1510212971 HXCUJUBTWYFJHO-MJBXVCDLSA-N 452.578 0.108 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncccc3F)CC2)n1C[C@H](C)N(C)C 1510216115 APPDULGGMJOZOX-GJZGRUSLSA-N 454.576 0.699 0 10 JCAE CCn1cccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2C[C@@H](C)O[C@@]3(CCOC3)C2)c1=O 1515779692 CWCIEWPOSJTCKG-XFQAVAEZSA-N 480.591 0.502 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@H]2CCOC[C@@H]2OC)CC1 1516012546 HGJUUPYPVJSGEH-MSOLQXFVSA-N 486.577 0.235 0 10 JCAE CCO[C@@]1(c2nnc(N(C)CC(=O)N3CCOCC3)n2C[C@H](C)N2CCN(CC)CC2)CCOC1 1516123106 IAGOCCAKXUXREY-RDPSFJRHSA-N 493.653 0.251 0 10 JCAE CN(CCOc1ccccc1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(C)c1 1517345621 DAUWNTUWKQUSPU-IBGZPJMESA-N 475.575 0.908 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@H](C(C)C)N2CCCC2)CCO1 1517533690 GZQGXBKNJDINJQ-ZWKOTPCHSA-N 470.578 0.997 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(CN3CCCC3=O)n2C[C@@H](C)Oc2ccccc2F)CCO1 1517543685 GUUPCNZKXLFISC-CRAIPNDOSA-N 460.510 0.958 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2Cc3ccccc3O2)CC1 1519197285 DILFRMSZXZDCNV-WMZOPIPTSA-N 464.592 0.660 0 10 JCAE CS(=O)(=O)[C@@H]1CCN(c2nnc(-c3ccccc3F)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1519507734 FSBBRQNUNBELNT-ACJLOTCBSA-N 458.537 0.257 0 10 JCAE O=C(Cn1c(C(=O)N2CCCC2)nnc1N1CCN(c2ccc(O)cc2)CC1)NCC(F)F 1521300214 HVZXSVVFSBUOBW-UHFFFAOYSA-N 463.489 0.928 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C3CCOCC3)C[C@@H]2C)cc1 1538761550 FNCPKJILJBGWBJ-INIZCTEOSA-N 452.577 0.977 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)Nc2ccc(F)cc2)C1 1541027936 AKOAKQPFDRIIIV-GUYCJALGSA-N 481.554 0.771 0 10 JCAE C[C@@H](CN1CCOCC1)Cn1c(CNC(=O)c2cccs2)nnc1N1CCNC(=O)CC1 1541881497 GFRLDKQCUZREAC-INIZCTEOSA-N 461.592 0.564 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H]2CCS(=O)(=O)C2)n1Cc1ccc2c(c1)OCO2 1541909574 HEYPMAPMCZQFMF-JSGCOSHPSA-N 471.561 0.289 0 10 JCAE CCCC(=O)N[C@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)N(C)CC)C1 1546812894 BHRGQXCAVIYZCA-CVEARBPZSA-N 454.597 0.544 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(C(=O)N(C)C)CCCC2)C1 1547779742 DSFAEOBKFCCMQW-CVEARBPZSA-N 481.623 0.396 0 10 JCAE CN(Cc1cnn(C)c1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNS(=O)(=O)c1ccccc1 1554184328 CRPQLKKPSWESOJ-KRWDZBQOSA-N 493.615 0.529 0 10 JCAE COCCN1C[C@@H](Cn2c(Cc3ccc(F)cc3)nnc2N2CCO[C@@H](CNC(C)=O)C2)CC1=O 1555573606 CCVSIWBTXCCGRN-FPOVZHCZSA-N 488.564 0.844 0 10 JCAE CS(=O)(=O)[C@@H]1CCN(c2nnc(-c3ccccc3Cl)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1555796414 DOAFALRODTZVQP-ACJLOTCBSA-N 474.992 0.771 0 10 JCAE C[C@H]1COC(C)(C)CN1c1nnc([C@H]2CCS(=O)(=O)C2)n1CCC(=O)N1CCOCC1 1555963130 HJROSDMEZBWIHR-HOTGVXAUSA-N 455.581 0.433 0 10 JCAE C[C@H](c1nc(-c2ccccc2)no1)N1CCN(S(=O)(=O)CCS(=O)(=O)N(C)C)CC1 1561130056 BCRHPVKEWLNHKB-OAHLLOKOSA-N 457.578 0.636 0 10 JCAE Cc1c(C(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)cnn1CCO[C@@H]1CCCCO1 1567567648 HVWVQNAHNJSJRO-GOSISDBHSA-N 452.537 0.605 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4cccc(C)n4)n3CCS(C)(=O)=O)C[C@@H]2C)CC1 1596267342 GZEJDVOXCPYOJF-JXFKEZNVSA-N 475.619 0.682 0 10 JCAE CC(C)Cc1nnc(N2CCN(S(C)(=O)=O)CC2)n1CCCN1CCC[C@H]1C(=O)N(C)C 1606596380 AHIJRUXNNKNTAW-SFHVURJKSA-N 469.656 0.501 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)n1C[C@H]1CCCO1 1608489412 GYKMVDPEKXSHBC-SJORKVTESA-N 470.596 0.226 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(c3ccc(O)cc3)CC2)n1CCN1CCCS1(=O)=O 1608562906 FAOQUNOPRVTELJ-UHFFFAOYSA-N 477.591 0.484 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(COc2ccccc2F)nnc1N1CCN(C)C(=O)[C@H]1C 1610313189 GNWUKBWKBYFSSR-OAHLLOKOSA-N 468.555 0.991 0 10 JCAE CO[C@@H]1CN(C(C)=O)CCCN(C(=O)Cn2nc(C)cc2C)CCCCOC[C@H](O)[C@@H]1O 1615106238 BYEZHGGMRQFOSJ-VWPQPMDRSA-N 454.568 0.114 0 10 JCAE CN1CCOc2ccccc2C(=O)N[C@@H](C(=O)NCCc2ccccn2)CCC(=O)N(C)CC1=O 1615139027 SWVINMDBOINXLN-HXUWFJFHSA-N 481.553 0.628 0 10 JCAE CCN(c1nnc(COc2cccc(C)c2)n1C[C@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1615266291 GPBRPCTUGVAPJF-DYESRHJHSA-N 498.627 0.729 0 10 JCAE CCOC(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(=O)OC)C1 1616053721 FOMAGZZEIWTPIT-CABCVRRESA-N 459.569 0.425 0 10 JCAE CN1CCN(c2ccccc2CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CC1 1616792705 FZOLDYMJENDXTA-FQEVSTJZSA-N 455.534 0.797 0 10 JCAE CN(C1CCN(c2nnc([C@@H]3CCOC3)n2CCNC(=O)c2ccco2)CC1)S(C)(=O)=O 1617788568 CRGZVJZAQREHGF-OAHLLOKOSA-N 466.564 0.665 0 10 JCAE 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BKFVTHRDMKRATQ-FQEVSTJZSA-N 457.597 0.716 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc(-c2ccc3ccccc3n2)n1CC1(O)CCS(=O)(=O)CC1 1767422801 BZMFVDPRXBJUGK-UHFFFAOYSA-N 493.611 0.914 0 10 JCAE CCO[C@@H]1CCCN(c2nnc([C@@]3(OCC)CCOC3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1767701722 CTQIWOZSPIWOLK-LSTHTHJFSA-N 458.581 0.485 0 10 JCAE CNC(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(CC(=O)N2CCCC2)CC1 1767805012 DLQASKNGWCQEKR-KRWDZBQOSA-N 466.608 0.545 0 10 JCAE CCOCc1nnc(N2CC[C@@H](N3CCN(CC)CC3)C2)n1CCN1CCCS1(=O)=O 1767847064 CBEJKPMWFIXVSV-GOSISDBHSA-N 455.629 0.066 0 10 JCAE CCOCc1nnc(N2CCN(S(C)(=O)=O)CC2)n1C[C@@]1(N2CCOCC2)CCSC1 1767953202 GLXAYNNJWGMTNM-IBGZPJMESA-N 474.653 0.104 0 10 JCAE CN(C)CC(C)(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1768506123 ARXPUSZLEJLSPI-SFHVURJKSA-N 497.666 0.342 0 10 JCAE COc1ccc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCOC[C@H]2C)cc1O 1768671428 HMHKHJDMHSSYCF-RDTXWAMCSA-N 467.548 0.599 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2cccnc2)C1 1769205651 ATRLEDLWCGOVGY-QZTJIDSGSA-N 477.591 0.211 0 10 JCAE COCC[C@@](C)(O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)c2ccco2)CC1 1769540385 DIEHBONQLPZFPE-JOCHJYFZSA-N 460.535 0.857 0 10 JCAE COCCN(C)CCCn1c(-c2cccn2C)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1769774761 ALWIBLIFFQLMKW-UHFFFAOYSA-N 474.610 0.826 0 10 JCAE CCc1cc(S(N)(=O)=O)ccc1OCCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 1858022037 HZIIHQBNTYGKQD-UHFFFAOYSA-N 455.558 0.956 0 10 JCAE CN(C[C@@H](O)CNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1)S(=O)(=O)c1ccccc1 1858030192 WVVNPOQVXIALBB-INIZCTEOSA-N 481.552 0.300 0 10 JCAE CC(=O)N1CCN(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccnc3)cc2)CC1 1858983127 FAFCNXKIHKKSDC-UHFFFAOYSA-N 459.528 0.617 0 10 JCAE CN(C)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN(Cc2cccc(Cl)c2)C1 1861205503 KWQQGDFNHMYRBT-HKUYNNGSSA-N 451.999 0.980 0 10 JCAE CC(C)OC(=O)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)c2cccn(C)c2=O)cc1 1861289760 LEJLJPXYURJPSS-SFHVURJKSA-N 456.499 0.631 0 10 JCAE CCCCOC(=O)c1ccc(CNC(=O)[C@H](CC(N)=O)NC(=O)c2cccn(C)c2=O)cc1 1861290960 ZZRRHOHPVIZQIX-SFHVURJKSA-N 456.499 0.632 0 10 JCAE COc1cc(C(=O)NCC(=O)N[C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)cc(OC)c1OC 1861496535 QYFPFBQCAFOJEX-HOCLYGCPSA-N 487.509 0.903 0 10 JCAE COc1cc(C(=O)NCC(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCc2ccc(F)cc2)cc(OC)c1OC 1861500376 BXVHMMKTFYHTTJ-ZWKOTPCHSA-N 489.500 0.860 0 10 JCAE COc1cc(/C=C/C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCCCN2CCOCC2)cc(OC)c1OC 1861578486 RIZWMUCTKSUOGI-WLMAVBAVSA-N 477.558 0.526 0 10 JCAE COc1ccc(OC)c(C2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(CCCO)C2=O)c1 1863373508 UPZCBCHEUHYIMP-UHFFFAOYSA-N 461.496 0.926 0 10 JCAE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1c(F)cccc1Cl)C(C(=O)NC[C@@H]1CCCO1)=C(N)O2 1865717457 WTYFKNIWQJPDML-IINYFYTJSA-N 464.881 0.866 0 10 JCAE COc1cc([C@@H]2C(C(=O)N3CCCC[C@@H]3C)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)ccc1O 1865733379 WOEVKNOHCFOWGT-BLLLJJGKSA-N 456.499 0.894 0 10 JCAE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Cl)c1)C(C(=O)N1CCC(CO)CC1)=C(N)O2 1865735072 XRHZZQKDXLTRCW-OAHLLOKOSA-N 460.918 0.663 0 10 JCAE CCN1CCN(C(=O)[C@@H](Cc2ccc(OC(C)=O)cc2)NC(=O)CCS(C)(=O)=O)CC1 1868885169 LSUFXNWXBHSWCW-LJQANCHMSA-N 453.561 0.238 0 10 JCAE CS(=O)(=O)Nc1ccc(C(=O)N=c2nc(N(CCO)CCO)[nH]n2-c2ccc(Cl)cc2)cc1 1869955378 LYQCKVRSLMUGPD-UHFFFAOYSA-N 494.961 0.757 0 10 JCAE COc1ccccc1OCC(=O)Nc1nc(N2CCN(C)CC2)nn1[C@@H]1CCS(=O)(=O)C1 1869960806 GRRDPMRCSMPVGW-OAHLLOKOSA-N 464.548 0.416 0 10 JCAE CC(=O)Oc1ccc(C(=O)N=c2nc(N3CCC(CO)CC3)[nH]n2[C@H]2CCS(=O)(=O)C2)cc1 1869982038 LAQIEJWVLZHPME-KRWDZBQOSA-N 477.543 0.446 0 10 JCAE Cc1ccc(/C=C/C(=O)Nc2nc(N3CCN(CCO)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 1870015047 CEEFCSSTZPDIDH-GHOSXJJBSA-N 474.587 0.712 0 10 JCAE CCOc1ccccc1NC(=O)COc1cn(CCOCCO)c(CN(CCO)CCO)cc1=O 1870337233 XUYSETJRISASMA-UHFFFAOYSA-N 493.557 0.060 0 10 JCAE CCc1ccc(OC(=O)COc2cn(CCN3CCOCC3)c(CN3CC(O)C3)cc2=O)cc1 1870473305 VYKHXQGYJJGDEO-UHFFFAOYSA-N 471.554 0.904 0 10 JCAE O=C1CCCN1CCCn1cc(OCC(=O)N2CCCCCC2)c(=O)cc1CN1CC(O)C1 1870496583 RYORTAGEJSSWPA-UHFFFAOYSA-N 460.575 0.819 0 10 JCAE CC(=O)NCCn1cc(OCC(=O)Nc2nccs2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870504331 YCRISRUSKBAYOF-UHFFFAOYSA-N 476.559 0.123 0 10 JCAE CCN(CC)CCCn1cc(OCC(=O)NCCOC)c(=O)cc1CN1CCN(CC)CC1 1870525143 GEDBNRBTXPFHJU-UHFFFAOYSA-N 465.639 0.859 0 10 JCAE CCOC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)NC[C@H]3CCCO3)cn2CCN(C)C)CC1 1870545091 CDDNBHGJDUJEOG-HXUWFJFHSA-N 493.605 0.358 0 10 JCAE CCN(CC)CCCCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CN1CCN(C)CC1 1870584516 XNROEXUUJDUNCO-UHFFFAOYSA-N 477.650 0.955 0 10 JCAE COCCNC(=O)COc1cn(CCNC(C)=O)c(CNc2ccc3[nH]ncc3c2)cc1=O 1870969800 ZMHJHVMNZFWORB-UHFFFAOYSA-N 456.503 0.614 0 10 JCAE CN(C)CCCN=c1nc(N2CCC(O)CC2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871631535 DYQSZWXFKGHNTJ-UHFFFAOYSA-N 454.535 0.010 0 10 JCAE COc1ccc(N=c2[nH]c(N3CCC(O)CC3)nc(=NCCN3CCOCC3)[nH]2)cc1Cl 1871678045 ZNCOXKHEXUVNLX-UHFFFAOYSA-N 463.970 0.826 0 10 JCAE CCCOc1ccc(Nc2nc(=NCCNC(C)=O)nc(N3CCN(CCO)CC3)[nH]2)cc1 1871725991 KYQUTKVSQVGKPE-UHFFFAOYSA-N 458.567 0.488 0 10 JCAE COc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)NCCNC(C)=O)CC3)CC2=O)cc1OC 1872910886 NXFTYMQCRLMYAC-KRWDZBQOSA-N 460.531 0.548 0 10 JCAE COc1cc2ncn(CC(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c(=O)c2cc1OC 1874177374 ZQLCDFXEMWCOAP-UHFFFAOYSA-N 460.468 0.877 0 10 JCAE CC(C)(C)OC(=O)N[C@]1(C(=O)NCC[C@@H]2CN(C(=O)OC(C)(C)C)CCS2(=O)=O)C[C@H](O)C1 1879124607 UMWWEJFDIWYWFZ-PZPWOCDFSA-N 491.607 0.945 0 10 JCAE Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)N1CCN(c3cnnc(N4CCOCC4)c3)CC1)CS2 1889518750 QRAZPBUSUYXBCM-SFHVURJKSA-N 471.587 0.872 0 10 JCAE CCn1nnc2c(N3CCN(C(=O)C[C@@H]4CSc5nc(C)c(C)c(=O)n54)CC3)ncnc21 1889873340 WACUMVPMDWFMBB-CQSZACIVSA-N 455.548 0.800 0 10 JCAE O=C(NCCn1nc(-c2ccco2)ccc1=O)c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2 1890561981 CFZILVFYROBVKS-AWEZNQCLSA-N 457.512 0.978 0 10 JCAE C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)NCC[C@@H]1CN(C(=O)OC(C)(C)C)CCS1(=O)=O 2080811947 HNRCQPSMODRQBK-RRFJBIMHSA-N 479.596 0.801 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)[C@]2(CCOC2)C1 2136162956 SBUYJOZFOMSNHY-DKOXSTJJSA-N 471.551 0.612 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)N1CC[C@](CNC(=O)C(F)(F)F)(C2CC2)C1 2136172801 PFHUKUHLWHQORW-WFTHSTBKSA-N 465.469 0.635 0 10 JCAE C[C@@H]1CN(S(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)C[C@H]1CS(N)(=O)=O 2146010868 VXMZBPGKDKUAOB-CABCVRRESA-N 457.574 0.639 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@H](O)C[C@@H]1C(=O)NC[C@@H]1[C@@H](O)[C@H](O)CN1C(=O)OC(C)(C)C 2218621850 ZILIZZWGKCUZMV-UYJHQMFVSA-N 459.540 0.204 0 10 JCAE CC(C)(C)OC(=O)NCCn1cnc(C(=O)NC(CO)(CO)CNC(=O)OC(C)(C)C)c1 2254564638 AGPYLCMCTYDDFD-UHFFFAOYSA-N 457.528 0.386 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)NC[C@@]12COCCN1CCN(C(=O)OC(C)(C)C)C2 2272595995 BTPVWOPWAMHOQX-KSFYIVLOSA-N 472.583 0.700 0 10 JCAE CS(=O)(=O)C[C@H]1CCCCN1S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2286041745 AODVVFBDJWGCEC-CVEARBPZSA-N 462.546 0.595 0 10 JCAE C[C@@H]1COC[C@@H](C(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C 2312326467 UOSHZIUWPQASLJ-RBGFHDKUSA-N 459.540 0.468 0 10 JCAE CCOC(CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)OCC 15935001 FHFXMQWPEBPUDK-UHFFFAOYSA-N 455.533 0.712 0 10 JCAE CN(C)C(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O 17104613 BHFZGVOUGIGQGR-OAHLLOKOSA-N 481.517 0.272 0 10 JCAE O=C(CN1CCC(C(=O)N2CCCC2)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 29159823 CFAJNUGPMAGOKV-UHFFFAOYSA-N 466.579 0.993 0 10 JCAE COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](CCC(N)=O)N[C@@]21C(=O)Nc2ccccc21 106017258 WCIAQCABXJTKLA-KBHIOQAXSA-N 479.449 0.794 0 10 JCAE COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@H]2CO[C@@]4(O)C3=O)ccc1O 206012714 CYGIJEJDYJOUAN-MHZKHGHBSA-N 482.441 0.991 0 10 JCAE CCN1C[C@@]2(C)CC[C@H](OC)[C@@]34[C@H]2[C@H](O)[C@@]2(OCO[C@]25C[C@H](OC)[C@H]2C[C@@]3(O)[C@H]5[C@@H]2OC)[C@@H]14 253590372 GLMFFCVWRKKBJB-DPFOGZRXSA-N 465.587 0.779 0 10 JCAE biogenic CCN1C[C@@]2(CO)CC[C@H](OC)[C@]34[C@H]1[C@](O)([C@H](OC)[C@H]32)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC 257695236 YOTUXHIWBVZAJQ-FCBDPFCUSA-N 467.603 0.271 0 10 JCAE in-vitro CNS(=O)(=O)c1ccccc1N1CCN([C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)CC1 524323615 OMRYNPVJILQGNK-GOSISDBHSA-N 472.523 0.747 0 10 JCAE O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCCCN1CCCS1(=O)=O 585735848 LFWROOOEERROPC-UHFFFAOYSA-N 458.334 0.977 0 10 JCAE CC(=O)N1CCN(C(=O)N2CCC[C@@H](NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)C2)CC1 585969571 NRUSDBIEGWLCPW-NVXWUHKLSA-N 455.515 0.536 0 10 JCAE CCOC(=O)C1CCN(C(=O)CN(C)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]23)CC1 608818452 BGAYGZPEPNBJAV-TXPKVOOTSA-N 454.593 0.972 0 10 JCAE CC(=O)OC[C@H]1O[C@@H](Oc2cccc(C(=O)O)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1083804910 FGTSQJGJCMGHNF-KYHREEPGSA-N 468.411 0.847 0 10 JCAE CC(C)(C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1)c1ccc2c(c1)OCO2 1136317081 BTQFLEPUQPMAFK-OAHLLOKOSA-N 458.558 0.354 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCC(S(C)(=O)=O)CC3)cc2)CC1 1149362569 ABTOHJLJEOJBIQ-UHFFFAOYSA-N 457.574 0.189 0 10 JCAE O=C(NCCN1CCC2(C1)OCCO2)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 1198565811 ALSWNTGGTJRQJB-UHFFFAOYSA-N 458.512 0.417 0 10 JCAE CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)cn1 1211229874 HHGAOEQOJXZVJG-OAHLLOKOSA-N 451.592 0.500 0 10 JCAE CC(C)NC(=O)CCn1c(-c2cccn2C)nnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 1288196065 AVUKMNWBJIDAKE-SFHVURJKSA-N 493.634 0.829 0 10 JCAE C[C@@H](c1nccs1)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCC(=O)N(C)C)CC1 1288505408 ARPLDUPKDKDPOQ-JKSUJKDBSA-N 481.648 0.998 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCc3nn(C)c(=O)cc3C2)n1CCCC(F)(F)F 1288834461 ALUYFMOXQQXYBM-NSHDSACASA-N 463.486 0.887 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncccc3C(N)=O)CC2)n1CCC1CC1 1288861895 FVNOFXUPIPERAP-AWEZNQCLSA-N 462.580 0.509 0 10 JCAE Cc1ccc(C(=O)NCCn2c(-c3cnccn3)nnc2N2CCC(NS(C)(=O)=O)CC2)cc1 1289454182 HTXJJNUXAQHHGK-UHFFFAOYSA-N 484.586 0.992 0 10 JCAE C[C@@H]1COCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN(C)C1CCCC1 1291303961 DIXDPIKFVULGIC-SJLPKXTDSA-N 456.613 0.711 0 10 JCAE 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JCAE O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1 1890970085 KKOYPOTUIVICDX-SFTDATJTSA-N 483.546 0.965 0 10 JCAE Cn1c(=O)c2cc(S(=O)(=O)NCc3cc4cccc5c4n(c3=O)CCC5)ccc2n(C)c1=O 1892428667 PDWNGJPRRUHGLJ-UHFFFAOYSA-N 466.519 0.977 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CN(C[C@H](O)CN3C(=O)c4ccccc4C3=O)CCN2C1=O 1994836837 FNTSDRHJICHSRD-RVKKMQEKSA-N 458.515 0.453 0 10 JCAE C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](O)[C@H](O)[C@@H]1C(=O)O 2064089088 QTOMPCMQIWGVAW-FUJDEKNSSA-N 452.504 0.892 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@](O)(CNC(=O)[C@@H]2[C@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)C1 2064114511 WCYQUXAJWOLFBF-HFZMZTSTSA-N 459.540 0.206 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H]2[C@H](CNC(=O)[C@@H]3[C@H](O)[C@H](O)CCN3C(=O)OC(C)(C)C)[C@H]2C1 2080889196 SUOCETULDKXDMK-RGGMIXCSSA-N 455.552 0.947 0 10 JCAE CC(C)(C)OC(=O)N1CCCN(C(=O)NC[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CC1 2218607714 CQZSUNHJROBXHP-PMPSAXMXSA-N 458.556 0.980 0 10 JCAE 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0 10 JCAE CN(C[C@H]1CCOC1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1ccccc1S(=O)(=O)N(C)C 1554240746 BHYXVSGGUIQCPD-SJLPKXTDSA-N 497.643 0.952 0 10 JCAE Cn1cccc1-c1nnc(N2CCN(C(=O)OC(C)(C)C)CC2)n1C[C@]1(O)CCS(=O)(=O)C1 1554348772 BENBVEVAANOHTD-OAQYLSRUSA-N 480.591 0.890 0 10 JCAE C[C@H]1CN(c2nnc(Cc3ccc(F)cc3)n2CC2(C(N)=O)CCOCC2)CCN1S(C)(=O)=O 1555955881 HUXPQOPRSFHSFK-INIZCTEOSA-N 494.593 0.760 0 10 JCAE NC(=O)C1(Cn2c(C(=O)N3CCCC3)nnc2N(CCO)CCc2ccccc2)CCOCC1 1555997192 HWHRKOWTYVJSRP-UHFFFAOYSA-N 470.574 0.838 0 10 JCAE COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CN3CC[C@](O)(C4CC4)C3)CC2)c1 1559791536 GLFOXAOSFUXPDC-OAQYLSRUSA-N 453.561 0.384 0 10 JCAE Cn1cc([C@H]2C[S@@](=O)CCN2S(=O)(=O)c2ccc(NS(C)(=O)=O)c(F)c2)cn1 1561468532 GLXMDIJRMPGEOG-WZQKQDCOSA-N 450.539 0.425 0 10 JCAE CCC[C@H]1CN(C(=O)Cn2cnc3c(c(Br)nn3C)c2=O)CCN1CCOC 1566513803 FOOZOFVFJBLVBY-ZDUSSCGKSA-N 455.357 0.852 0 10 JCAE NC(=O)CC[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCCC1CC(O)C1 1611563243 GOMFBJXRKHEHRZ-ORHYLEIMSA-N 451.467 0.895 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC[C@H](CC(N)=O)C3)n2CCN2CCCS2(=O)=O)n1 1612495747 BHPFCKBSTUIVKC-QGZVFWFLSA-N 464.596 0.267 0 10 JCAE C[C@@H](Cc1ncc[nH]1)OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 1613641517 GVBPGKBXNZCUHB-HNNXBMFYSA-N 450.517 0.662 0 10 JCAE CCC[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)O[C@H](COC)C1)OC 1614406394 BDIVMFBWYXKEKX-MHORFTMASA-N 475.612 0.666 0 10 JCAE C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N[C@H](C)C(=O)N3CCC[C@H]3COc3ccccc3C(=O)N2)C[C@@H](C)O1 1615078242 RFMUUNKNRBFPSJ-KLBVCGFUSA-N 486.569 0.699 0 10 JCAE CCN(C)C(=O)Cn1c(Cc2ccccc2F)nnc1N1CCN(CC(=O)NC2CC2)CC1 1615111898 FWJDKTDGIXQFRO-UHFFFAOYSA-N 457.554 0.887 0 10 JCAE COCC1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@]3(CCOC3)C2)CCOCC1 1619643619 FWYGGGCJIQJIPB-LPHOPBHVSA-N 457.597 0.948 0 10 JCAE COCCN1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC2(O)CCOCC2)CC1 1619936232 ADSLEVNIIAFGGW-UHFFFAOYSA-N 479.603 0.659 0 10 JCAE COC(=O)[C@@H]1CN(C)CCN(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)C1 1622916518 HZKWLLXIZQXHDI-CQSZACIVSA-N 458.512 0.415 0 10 JCAE COc1ccc([C@@H](CNC(=O)NCCS(=O)(=O)C2CCOCC2)N2CCOCC2)cc1 1628315310 DSVXPUZSEXQZSP-HXUWFJFHSA-N 455.577 0.962 0 10 JCAE C[C@@H](O)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1cc(Br)c(=O)n(C)c1 1629807761 CRYARDROAMVESI-PRHODGIISA-N 450.336 0.876 0 10 JCAE C[C@H](CNC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1)Oc1ccc(Cl)cc1 1632216350 GQQCVRHEEITCKK-MRXNPFEDSA-N 460.000 0.927 0 10 JCAE COC(=O)[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1cnn(C)c1)c1ccccc1Br 1632534181 AOJIPIWOLOJJKU-HZMBPMFUSA-N 459.322 0.880 0 10 JCAE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(CC[C@@H]3CCS(=O)(=O)C3)C2)CC1 1644885552 GPHLQDFOCGGWJE-OAHLLOKOSA-N 451.611 0.378 0 10 JCAE COC(=O)c1cc(Cl)cc(S(=O)(=O)N2CCS(=O)(=O)[C@H]3COCC[C@H]32)c1OC 1669644439 BRLLLYWWIJSLAW-OCCSQVGLSA-N 453.922 0.712 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3Cc3cnn(C)c3)C[C@H]2C)CC1 1690828741 MVDWVZDPUDWNFG-YLJYHZDGSA-N 471.610 0.577 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3COCCN3C(=O)OC(C)(C)C)n2CCc2n[nH]c(C)n2)CC1 1690850414 GOFITLNITCISAL-QGZVFWFLSA-N 489.581 0.924 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc(Cc2ccccn2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1692744460 DOXSTEWLEBVTCV-HZPDHXFCSA-N 470.621 0.415 0 10 JCAE CN(c1nnc(CNC(=O)c2cccs2)n1CC1([S@](C)=O)CC1)[C@H]1CCS(=O)(=O)C1 1696646424 DYYHAXLUIFXONR-YBKRRLQSSA-N 471.630 0.804 0 10 JCAE CN(C1CCN(c2nnc(-c3ccc[nH]3)n2C[C@H]2CCS(=O)(=O)C2)CC1)S(C)(=O)=O 1696649694 CVYBYCKDGWCWKI-CQSZACIVSA-N 456.594 0.568 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(N(C)C)CCCCC1 1696901535 FCXDDYBCWVBEDX-JKSUJKDBSA-N 457.645 0.971 0 10 JCAE CNC(=O)[C@@]1(C)CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCN(C)C(C)(C)C2)C1 1696922781 FQHXMTJBXFNTMH-JTSKRJEESA-N 481.667 0.169 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(Cc1ccco1)C[C@@H]1CCCO1 1697030277 FQDOUXIJBJVOPC-WBVHZDCISA-N 487.604 0.508 0 10 JCAE COc1ccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@@H](C(N)=O)C2)cc1Cl 1697440906 HHVYYCKPWNNDAF-DGCLKSJQSA-N 456.956 0.910 0 10 JCAE C[C@@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(C(=O)N2CCCC2)n1CCCC(=O)NC1CC1 1706080518 GDONPAPPBWNVHO-LSDHHAIUSA-N 454.597 0.831 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC(=O)N[C@H]3CCCC[C@H]32)n1CC1(C(=O)N(C)C)CCCC1 1706860817 BHUHMHWTXPYCFG-YESZJQIVSA-N 495.650 0.784 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cnn(C)c3)C(=O)C2)n1CC(F)(F)F 1706886856 FLKZKNLOIHANIU-JTQLQIEISA-N 450.447 0.037 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C(C)(C)C)C2)n1C[C@@H]1CCCN1CCCO 1706889689 ICTZGBBZXQECFB-BZSNNMDCSA-N 472.656 0.986 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NCC(F)F)C[C@@H](C)S1 1708210606 ICSFHMGHPNGUAD-UPJWGTAASA-N 482.579 0.323 0 10 JCAE CCC[C@H](C)C(=O)NCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C[C@H]2CCOC2)CC1 1709464058 FPGOREOVMPXSFQ-OTWHNJEPSA-N 461.611 0.940 0 10 JCAE CCN1CCN([C@H](C)Cn2c(C(=O)N3CCCC3)nnc2N(C)CCS(=O)(=O)CC)CC1 1710263605 AHEDZVSQIXHJDA-GOSISDBHSA-N 469.656 0.411 0 10 JCAE CNC(=O)C1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2Cc2nncn2C)CC1 1711350822 CMSASPDGHFPPBT-UHFFFAOYSA-N 487.590 0.335 0 10 JCAE COCC[C@](C)(O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)(C)C)CC1 1712326752 GTWGTTMVJYWIJJ-UTKZUKDTSA-N 488.655 0.319 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@H](C)N(C)C)CC1 1722783769 CBHYAQLCTFMIHR-INIZCTEOSA-N 463.608 0.814 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2N(C)CCCC2(C)C)CCO1 1722841949 GMXOFFOZEYUGCJ-JQHSSLGASA-N 485.655 0.350 0 10 JCAE CC(C)(C)C(=O)NCCn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1722878183 AEPUMIQEPXTOSK-CQSZACIVSA-N 455.523 0.302 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)CCN2CCN(c3ccccc3)CC2)n1Cc1cnnn1C 1723571541 HZVAXZVSBGAOPI-UHFFFAOYSA-N 466.594 0.852 0 10 JCAE C[C@H](c1ccco1)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CC1 1723761263 BLFLBGZFWUHZIK-ZBFHGGJFSA-N 487.604 0.979 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncc(F)cn3)CC2)n1C[C@@H]1CCC[C@H](O)C1 1723951559 COHFHPVVNPESSO-UXLLHSPISA-N 482.586 0.695 0 10 JCAE 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CC[C@@H]1C(=O)NCCN1c1nnc(-c2cc(OC)c(OC)c(OC)c2)n1C[C@]1(O)CCN(C)C1 1546577291 HRVATARMHYFXCM-MWTRTKDXSA-N 474.562 0.752 0 10 JCAE COc1ccc(CN(C)c2nnc(C(=O)NC(C)C)n2CC(=O)N2CCOCC2)c(OC)c1 1554912533 AGNHWHWKNCKZNI-UHFFFAOYSA-N 460.535 0.929 0 10 JCAE CS(=O)(=O)Cc1cccc(Cn2c([C@H]3CCOC3)nnc2N2CCC(OCC(N)=O)CC2)c1 1555800986 BPRAGKCZVUHKIQ-SFHVURJKSA-N 477.587 0.846 0 10 JCAE O=C(CN1CCN([C@@H]2CCOC2)CC1)NCc1ccccc1S(=O)(=O)N1CCCCC1 1559976637 AQSPOKGNGIZYSF-HXUWFJFHSA-N 450.605 0.884 0 10 JCAE COc1cc(OC)cc(N2CC[C@@H](NC(=O)N3CCN(S(=O)(=O)C4CC4)CC3)C2=O)c1 1564269103 AHWVLZUIPHWKKR-GOSISDBHSA-N 452.533 0.629 0 10 JCAE CC1(C)[C@H](O)C[C@H]1NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccccc1C(F)(F)F 1567834575 CGOZQZFIDPQGOV-MRVWCRGKSA-N 451.467 0.893 0 10 JCAE CCOC(=O)CNC(=O)[C@@H]1COCCN1C(=O)c1ccc(OCC(=O)OC(C)(C)C)cc1 1568134008 FWGXKQGOBUNVSP-KRWDZBQOSA-N 450.488 0.927 0 10 JCAE CC(=O)NCC(=O)N1CCCN(C(=O)c2cc(Br)ccc2-n2cnnn2)CC1 1586967140 HXQMXHGNKYAPIU-UHFFFAOYSA-N 450.297 0.235 0 10 JCAE CC(=O)N1CCN(c2nnc(Cc3csc(C)n3)n2C[C@]2(O)CCS(=O)(=O)C2)[C@H](C)C1 1596234687 GFQIODXQAUXFFQ-BFUOFWGJSA-N 468.605 0.240 0 10 JCAE CC(=O)N1CCC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1 1596392635 IPDQKRDJPDMKOY-QGZVFWFLSA-N 457.574 0.242 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN([C@@H](C)C(F)(F)F)CC2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1608551125 BTMRVGITMILYJY-GJZGRUSLSA-N 495.572 0.771 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(c3ncccc3C(N)=O)CC2)n1CCc1ccncc1 1608571037 BCSKSWQZFBPKQD-UHFFFAOYSA-N 463.546 0.875 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCSC[C@H]1C 1610304676 HWNBFNSVLXDQAS-KGLIPLIRSA-N 451.640 0.450 0 10 JCAE C[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1)Oc1ccc(F)cc1 1611482866 ALYYXTCFYLTEDS-HZPDHXFCSA-N 498.581 0.790 0 10 JCAE C[C@H](CN1CCOCC1)Cn1c(-c2cnn(C)c2)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1611620934 BZUGBXFOCSQVLD-MSOLQXFVSA-N 480.639 0.413 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)C2)n1C[C@@H](C)N(C)Cc1ccccc1 1611704694 GVLCXCYOLNIHEE-IAGOWNOFSA-N 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1616257799 CBKQMPSTNHLYLM-RDTXWAMCSA-N 462.473 0.130 0 10 JCAE CCS(=O)(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCC[C@H](C(=O)OC)C1 1617306004 FTAPHFXDTIWQCI-AWEZNQCLSA-N 450.521 0.750 0 10 JCAE CN(CCC(F)(F)F)c1nnc([C@H]2CCC(=O)N2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1618150767 AVMZHWULNVDOPZ-CQSZACIVSA-N 467.452 0.881 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC2(CCC2)C1 1618515472 DOFKICSDOVTKRK-HNNXBMFYSA-N 470.596 0.143 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccccc2OCCN(C)C)CCO1 1618700160 GABJFFVAKPQZMK-HKUYNNGSSA-N 471.562 0.169 0 10 JCAE COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1C[C@@H](CO)[C@@H](CO)C1 1620522349 HTSZPYVECRKTOB-CALCHBBNSA-N 455.577 0.731 0 10 JCAE CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1CC[C@H](OCCN2CCOCC2)C1 1622351502 DAEGYVIJMKVAQU-KRWDZBQOSA-N 450.561 0.531 0 10 JCAE O=C(CS(=O)(=O)c1ccccc1F)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1652219837 AVJSMTWZEJRKRO-UHFFFAOYSA-N 456.517 0.937 0 10 JCAE COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC2CCN([C@H]3CCN(C)C3=O)CC2)c1 1669996537 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CCNC(=O)CN1CCN(c2nnc(-c3ccccc3C)n2CCC(=O)N2CCOCC2)CC1 1695929941 DEEZRIUJJQKRFT-UHFFFAOYSA-N 469.590 0.761 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3cnn(C)c3)n2CC[S@@](=O)C(C)(C)C)CC1 1695936748 HKMDKNUXXZTVNH-WJOKGBTCSA-N 450.613 0.484 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(Cc3ccccc3OC)n2Cc2cnn(CCOC)c2)CCO1 1696967164 AXXQYRGBNDKUQS-HXUWFJFHSA-N 469.546 0.720 0 10 JCAE COCC(=O)N1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCc2ccccn2)CC1 1697706140 HEKFNTVFTSEMFQ-UHFFFAOYSA-N 450.503 0.858 0 10 JCAE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC[C@@H](CC(N)=O)C3)n2Cc2ccc(F)cc2)C1 1698313226 FWFZXRKEXUEGBO-FUHWJXTLSA-N 480.566 0.890 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCOc2ccc(Cl)cn2)CCO1 1706052959 AFAQRUHORFSLRG-WBVHZDCISA-N 498.993 0.649 0 10 JCAE CC(C)NC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCC(CNC(=O)c2cnn(C)c2)CC1 1706642277 HTOFVVAYAIGVJG-UHFFFAOYSA-N 473.582 0.321 0 10 JCAE C[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(N)=O)C1)c1nccs1 1706798551 FDRXFVGGDFCQHI-MGPQQGTHSA-N 469.593 0.183 0 10 JCAE 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0 10 JCAE COc1ccccc1N1CCN(Cc2cc(=O)c(OCC(N)=O)cn2CCN2CCOCC2)CC1 1870666701 YQPBIULNDRNEAO-UHFFFAOYSA-N 485.585 0.375 0 10 JCAE CCNC(=O)COc1cn(CCCn2ccnc2)c(CNc2ccc(S(N)(=O)=O)cc2)cc1=O 1870973311 SEJRPTCQNKNORO-UHFFFAOYSA-N 488.570 0.910 0 10 JCAE NC(=O)C1CCN(c2nc(=NCc3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)[nH]2)CC1 1871507584 QGLSOKVKFOKEAF-UHFFFAOYSA-N 482.570 0.998 0 10 JCAE CCN(CC)CCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2cccc(NC(C)=O)c2)[nH]1 1871533270 GVJOPJFLSPISDE-UHFFFAOYSA-N 471.610 0.285 0 10 JCAE CCCCOCCCN=c1nc(N(C)CCO)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871633397 YVULGKZOWKFBAV-UHFFFAOYSA-N 457.535 0.732 0 10 JCAE CCOC(=O)N1CCN(c2nc(=NC[C@@H](C)O)[nH]c(=Nc3cc(OC)cc(OC)c3)[nH]2)CC1 1871687779 JEXQXVGWUUZPAY-CQSZACIVSA-N 461.523 0.547 0 10 JCAE CCOC(=O)N1CCN(c2nc(=NCCNC(C)=O)[nH]c(=Nc3ccc4c[nH]nc4c3)[nH]2)CC1 1871702897 XXTVBKKFOFAPES-UHFFFAOYSA-N 468.522 0.162 0 10 JCAE C[C@H](NC(=O)COc1nonc1C(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccc1 1872710863 NKVRAXMTHCTNTL-ZDUSSCGKSA-N 459.484 0.903 0 10 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0.212 0 10 JCAE COCCn1c(C(=O)N2CC(Cn3cc(COC)nn3)C2)cc2c(=O)n3ccccc3nc21 1891687147 LJNJLWUCIXQYPU-UHFFFAOYSA-N 451.487 0.806 0 10 JCAE Cn1ncc(I)c1CNC(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C 2015738810 XUCMMBKSEIHLPV-SECBINFHSA-N 451.265 0.410 0 10 JCAE CN(Cc1ccccc1)C[C@H](NC(=O)[C@]1(NC(=O)OC(C)(C)C)CCS(=O)(=O)C1)C(=O)O 2059821838 GJHHSIAITLTNKJ-KKSFZXQISA-N 469.560 0.770 0 10 JCAE CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)CC(=O)N1CC[C@@](O)(C(=O)O)[C@H](O)C1 2076795765 BCYRURHZUQMKHM-JKSBSHDWSA-N 452.504 0.896 0 10 JCAE CC(C)(C)OC(=O)N1CC(C[S@](C)(=O)=NC(=O)[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C1 2080678362 DEONKNXTGHIFHY-QPVFVPESSA-N 477.580 0.819 0 10 JCAE Cn1cc(CNC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)c(I)n1 2213501356 XEPFMPBSDCNBPJ-GRYCIOLGSA-N 452.293 0.455 0 10 JCAE CC(C)(C)OC(=O)NCCN(CCO)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2244228798 LYCOYOPHIOAMSD-MRXNPFEDSA-N 489.547 0.515 0 10 JCAE CC(C)(C)OC(=O)NC[C@@]1(O)CCCN(C(=O)[C@@H]2CNC(=O)CN2C(=O)OC(C)(C)C)C1 2258466026 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0.975 0 10 JCAE CCCN1CCN(CCCNC(=O)c2cc3n(n2)C[C@](C)(C(=O)NC2CCCC2)N(C)C3=O)CC1 21874415 OHKYBAIYBVDMDU-RUZDIDTESA-N 487.649 0.934 0 10 JCAE CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@@H]1C(=O)NCCN1CCCC1 21926023 CRQGLFUURIVCBA-HXUWFJFHSA-N 450.561 0.197 0 10 JCAE COC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(C)=O 25421365 IBOLJRUVXITFQM-PMACEKPBSA-N 456.474 0.794 0 10 JCAE biogenic Cc1cc(F)ccc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCCc1ccc(S(N)(=O)=O)cc1 32536374 RKPLMHVAQPQTHM-HKUYNNGSSA-N 490.600 0.553 0 10 JCAE O=C(NCCN1CCOCC1)C1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1 33301061 HALSTPSKEZLWLH-UHFFFAOYSA-N 465.620 0.921 0 10 JCAE CC(=O)O[C@]1(C)[C@@](C)([C@H]2OC2=O)[C@@](C)([C@@H]2COC2=O)O[C@@]1(C)n1cnc2c(Cl)nc(N)nc21 84848704 KVTMORZIJILUDQ-SCDIJAAGSA-N 479.877 0.950 0 10 JCAE O=C(NC[C@@H]1CCS(=O)(=O)C1)Nc1ccccc1NC(=O)NC[C@H]1CCS(=O)(=O)C1 227140335 QCZLCQWGMUSQPA-OKILXGFUSA-N 458.562 0.799 0 10 JCAE CN(C)S(=O)(=O)c1ccc(C(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1 238813258 AVIVITGKCBVLCF-UHFFFAOYSA-N 455.562 0.207 0 10 JCAE CC[C@H](C)[C@H](C[C@H](O)CC(=O)O)OC(=O)C[C@H](O)C[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)[C@@H](C)CC 248293881 VQFBAKAPQDNJNU-QLEZYLDJSA-N 494.578 0.181 0 10 JCAE biogenic O=C(NCCS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 516789683 AWFDHORSAVEJMD-UHFFFAOYSA-N 465.553 1.000 0 10 JCAE O=C(Nc1ccc(S(=O)(=O)C[C@@H]2CCCO2)cc1)C(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1 517525570 UNBCNCKFXJUADK-PKOBYXMFSA-N 479.555 0.428 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)CC1 589969909 SZWOREQLLIBCEY-KSFYIVLOSA-N 477.587 0.744 0 10 JCAE CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 616587036 CDLMQSSFJCERSO-SRHPJPHMSA-N 452.412 0.961 0 10 JCAE CCCS(=O)(=O)c1nc(Cl)c2nnn([C@@H]3C[C@H](OCCO)[C@H]4OC(C)(C)O[C@@H]43)c2n1 888087578 BQLQRYQMPMXBLI-LYIQGSDWSA-N 461.928 0.901 0 10 JCAE Cn1cc(S(=O)(=O)N2CCC(NC(=O)N3CC[C@H](C(F)(F)F)[C@H](CO)C3)CC2)cn1 1222198147 AQCWFINEHSFBKL-WFASDCNBSA-N 453.487 0.776 0 10 JCAE C[C@@H](NC(=O)C1(S(C)(=O)=O)CCN(C(=O)OC(C)(C)C)CC1)C(=O)NCC(F)(F)F 1264739178 BFRUBUSUBMEXCG-LLVKDONJSA-N 459.487 0.984 0 10 JCAE CC(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3F)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1286874757 BKFRIGFXWNOPAO-LJQANCHMSA-N 471.942 0.956 0 10 JCAE CC(C)C(=O)NCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC2(CCC2)C1 1287138968 CMNCEHZKWPIRAE-MRXNPFEDSA-N 470.596 0.143 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc(C2CCN(c3ncccn3)CC2)n1CCS(C)(=O)=O 1290978868 AKZWEFSJGMUYNP-HNNXBMFYSA-N 462.580 0.164 0 10 JCAE C[C@@H](CC(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1)N1CCc2ccccc21 1291776808 AXMJTZTVBJCZIU-WMZOPIPTSA-N 455.602 0.489 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN([C@H](C)C(=O)NC3CC3)CC2)n1CC1(O)CCOCC1 1292114699 GOWFQKCVJNENEU-QGZVFWFLSA-N 491.637 0.527 0 10 JCAE CCCOc1ccc(-c2nnc(N3CCNC(=O)CC3)n2C[C@]2(O)CCS(=O)(=O)C2)cc1OC 1294939830 DSPZEWMUBAKRFB-JOCHJYFZSA-N 493.586 0.618 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2([S@](C)=O)CC2)CC1 1295350373 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1136810606 HNIQLIPQANJTSF-KRWDZBQOSA-N 453.561 0.946 0 10 JCAE NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CC(=O)N(CCC(F)(F)F)C2)c1 1158365997 HGDDLGVFMZNMIU-UHFFFAOYSA-N 450.439 0.365 0 10 JCAE COC[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1)[C@@H]1CCCO1 1169832420 HWGQVXLYXHPLNH-UXHICEINSA-N 453.561 0.506 0 10 JCAE C[C@H](NC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1)c1ccc([S@@](C)=O)cc1 1225624835 CEQXJGFDUGGHAK-GUNSETOZSA-N 457.622 0.304 0 10 JCAE C[C@H]1CCN(C(=O)N[C@H]2CCCN(c3cc(N4CCOCC4)ncn3)C2)CCS1(=O)=O 1226924149 AAUKBSZGASJCPZ-IRXDYDNUSA-N 452.581 0.501 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)N3CCCC3)CC2)n1CC1(O)CCCC1 1288854591 ADDODPQENLRCCG-MRXNPFEDSA-N 469.612 0.531 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)[C@H]2C)n1CC(=O)Nc1ccc(F)cc1 1288857718 AUCLGFUFTGODPM-CHWSQXEVSA-N 467.527 0.333 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN([C@@H](C)C(F)(F)F)CC2)n1C[C@@H]1CCOC1 1288858274 DUVJMQHEEHQQGV-IHRRRGAJSA-N 454.519 0.998 0 10 JCAE CC[C@H](C)[C@](C)(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](NC(C)=O)C1 1291396963 DXANXJWSRCSBJN-CQSHLORDSA-N 486.639 0.513 0 10 JCAE CCC[C@](C)(O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](COC)C1 1293821539 FJCBZNTZMWMTFY-MDZRGWNJSA-N 461.585 0.014 0 10 JCAE C[C@H](NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C\c1ccccc1)c1cnn(C)c1 1293854318 BVDVHKIFQSJSGZ-ANYQVECASA-N 454.574 0.991 0 10 JCAE CCCNC(=O)Cn1c([C@H]2COc3ccccc3O2)nnc1N1CCN(CC(=O)NCC)CC1 1294902108 FPQHREFSYDQPHW-LJQANCHMSA-N 471.562 0.575 0 10 JCAE CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2nc(C)cs2)C[C@H]1C 1296157360 DZYPYJGNGPPSDW-CVEARBPZSA-N 469.637 0.955 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN(C)CC(F)(F)F)CC1 1296374519 FAJADOIKYXMKHR-AWEZNQCLSA-N 482.529 0.953 0 10 JCAE C[C@@H]1CN(CC(C)(C)O)CCN1C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2 1296495499 DEWRRQONOCQYOG-MRXNPFEDSA-N 455.577 0.820 0 10 JCAE CCO[C@@]1(c2nnc(N(C)Cc3ccc(C(N)=O)cc3)n2CCC(=O)N2CCOCC2)CCOC1 1296535247 DMYSLHIDPCQVCO-DEOSSOPVSA-N 486.573 0.914 0 10 JCAE CCOc1cccc(N2CCN(c3nnc([C@@H]4CCS(=O)(=O)C4)n3CCC(=O)N(C)C)CC2)n1 1296838502 HKVKTQKPDIMUOB-QGZVFWFLSA-N 491.618 0.779 0 10 JCAE COc1ccc(OC)c2c1CN(c1nnc([C@@H]3CCC(=O)N3)n1CCS(=O)(=O)N(C)C)C[C@H]2O 1300259765 AHLFDGHLCQQESM-LSDHHAIUSA-N 494.574 0.191 0 10 JCAE COC[C@H]1CN(c2nnc(CN3CCCC3=O)n2CC2(N(C)C)CCOCC2)C[C@@H](C)O1 1301401009 DILCNJJKTRDDTJ-QZTJIDSGSA-N 450.584 0.751 0 10 JCAE CSC1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(C)C(=O)[C@H]2C)CCN(C)CC1 1302600259 HHAWIPPICWKEBS-LSDHHAIUSA-N 473.669 0.383 0 10 JCAE C[C@H](Cn1c(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)nnc1C(C)(C)C)N(C)C1CC1 1303742548 AGQMSOGGIZZXAZ-OAHLLOKOSA-N 459.599 0.525 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN([C@H](C)C(=O)NC3CC3)CC2)n1C[C@@H]1CCC=CO1 1303858603 DKCLWFJKODGTKE-JZXOWHBKSA-N 481.623 0.370 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)N(C)C[C@@H]3C2)n1CCC(=O)N1CCCCCC1 1303866239 HGANUNIPJCGBCI-IAGOWNOFSA-N 496.638 0.237 0 10 JCAE Cc1nnc(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(CC(C)C)C(=O)C2)s1 1304779778 BDRIHIWCRCLPNU-HNNXBMFYSA-N 467.621 0.887 0 10 JCAE CCN(C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCn2ccnc2C)CC1)S(C)(=O)=O 1313626124 DUEVBFWLBNTLOG-KRWDZBQOSA-N 499.663 0.636 0 10 JCAE CCN1CCN([C@@H](C)Cn2c(-c3cnccn3)nnc2N2CCN(CCOC)[C@@H](C)C2)CC1 1313927167 HERYLDYJPBGRJS-PMACEKPBSA-N 457.627 0.918 0 10 JCAE CN1CCN(c2nnc(COc3ccc(C(C)(C)C)cc3)n2CCNS(C)(=O)=O)CC1=O 1314929958 HVZOKNIBBAJMIJ-UHFFFAOYSA-N 464.592 0.982 0 10 JCAE CO[C@@H](C)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1315154593 DOYBPEDVDPMDGX-LSDHHAIUSA-N 451.553 0.726 0 10 JCAE CO[C@@H](Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCc2nn(C)c(=O)cc2C1)C(C)C 1315193467 FBLDCMVLPXISLI-BBRMVZONSA-N 453.569 0.216 0 10 JCAE COCC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2CCc2ccc3c[nH]nc3c2)CC1 1315742779 DLIYRLKSTOQGNS-UHFFFAOYSA-N 454.535 0.830 0 10 JCAE COC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@](C)(O)c2cc(C)oc2C)CCO1 1315926135 CDHUIPLKASUBFX-DKICVRJWSA-N 471.580 0.857 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)c3ccccc3O)CC2)n1CCCn1ccnn1 1360232974 BTTCWWLWWJOLCG-UHFFFAOYSA-N 467.534 0.766 0 10 JCAE CC(C)NC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCc2c(F)cc(F)cc2C1 1360291852 GQFMVHWFVZCDAI-SFHVURJKSA-N 498.556 0.977 0 10 JCAE C[C@@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSC(C)(C)C1)N1CCOCC1 1360568390 CGZPCJIJTYFKBS-IRXDYDNUSA-N 488.680 0.664 0 10 JCAE Cc1cccc(NC(=O)CN(C)c2nnc(-c3cnn(C)c3)n2C[C@]2(O)CCS(=O)(=O)C2)c1C 1360864478 BTNIMXMMDPOURG-JOCHJYFZSA-N 487.586 0.920 0 10 JCAE Cc1ccc(Cl)cc1N1CC[C@@H](CNS(=O)(=O)N2CCN(S(C)(=O)=O)CC2)C1 1463003714 AYNCIHYFTHQFBG-HNNXBMFYSA-N 451.014 0.886 0 10 JCAE NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](S(=O)(=O)N3CCc4ccccc43)C2)cn1 1466756008 DZHQPRXDSIKPFK-INIZCTEOSA-N 450.542 0.726 0 10 JCAE CC(C)(C)OC(=O)N1CC2(CN(C(=O)NCCC(=O)N3CCN(c4ncccn4)CC3)C2)C1 1468543036 CGOPNHJARGMSCH-UHFFFAOYSA-N 459.551 0.778 0 10 JCAE COC(=O)CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)CC(=O)OC 1473255192 FWDSNFPUMQOLFF-UHFFFAOYSA-N 455.533 0.756 0 10 JCAE CCS(=O)(=O)CCn1c(-c2cnn(-c3ccccc3)c2)nnc1N1CCN(CCOC)C(=O)C1 1503256105 ALCSUKDYLCDSTO-UHFFFAOYSA-N 487.586 0.861 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[C@]2(O)C[C@H]3CC[C@H]2C3)C1 1503855325 BVPFGSRZVCFNSY-YXTCSXCUSA-N 455.581 0.829 0 10 JCAE CO[C@@H]1COCC[C@@H]1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H](C)CS(C)(=O)=O 1504525354 AFVVIBUMSQFDBG-LVQVYYBASA-N 464.610 0.101 0 10 JCAE COC[C@H](Cn1c(-c2ccc3c(c2)OCCO3)nnc1N1CCN(CC(=O)N(C)C)CC1)OC 1504579655 DCCRHSNFOJIWHO-SFHVURJKSA-N 474.562 0.588 0 10 JCAE CC(=O)NCC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCC(=O)NC(C)(C)C)CC1 1508363710 HXPUFZUZUDVQLJ-QGZVFWFLSA-N 468.624 0.838 0 10 JCAE Cc1ccc(-c2nnc(N3CCC[C@H](S(C)(=O)=O)C3)n2CCN2CCCS2(=O)=O)o1 1510805538 AGGDUOJPYACXSC-HNNXBMFYSA-N 457.578 0.895 0 10 JCAE C[C@H]1CCCN1CCn1c(CN2CCCC2=O)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1512250968 HZKLXYDMGLAZMJ-ROUUACIJSA-N 467.640 0.650 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CCS(=O)(=O)CC 1513971954 HXPQAXSCGLSISR-INIZCTEOSA-N 473.559 0.342 0 10 JCAE CC[C@@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2CC(=O)N(C)CC)CCN1CCOC 1514114812 ALAANZNMVXSIPI-QGZVFWFLSA-N 458.567 0.951 0 10 JCAE CCN(CC)C[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)C1 1515578368 BTAUVMUCNZFKCA-ZWKOTPCHSA-N 468.624 0.207 0 10 JCAE CCS(=O)(=O)NCCn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCOCC1 1516849282 BGSIQVJGBQLZLC-UHFFFAOYSA-N 450.569 0.228 0 10 JCAE CN(C)C(=O)Cn1c([C@@H]2CCCCO2)nnc1N1CCC(CNC(=O)c2cnn(C)c2)CC1 1516971588 BUCMORLQHTXKNX-SFHVURJKSA-N 458.567 0.988 0 10 JCAE CN(C)C(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCc2sccc2C1 1516976548 DSOIPWMHBWRWEO-AWEZNQCLSA-N 454.578 0.323 0 10 JCAE CNC(=O)N1CCN(c2nnc(C(=O)NCc3ccc(Cl)cc3)n2C[C@@H](COC)OC)CC1 1517603116 FQQQEEGQMBTSQY-KRWDZBQOSA-N 479.969 0.984 0 10 JCAE COC(=O)C1CCN(c2nnc(Cc3ccncc3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1517673752 FLMIYAGWLNGOLS-KRWDZBQOSA-N 462.576 0.935 0 10 JCAE CO[C@H](C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)c2ccsc2)CC1 1517757334 GMXMFIMNKKCFBX-KGLIPLIRSA-N 456.594 0.947 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2nccs2)CC1 1518657180 CHHFTHIMOPIXIT-LBPRGKRZSA-N 457.582 0.125 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCSCC2)C1 1540957881 DCNTZGCYVJVQFQ-DLBZAZTESA-N 472.637 0.423 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCC[C@@H](S(C)(=O)=O)C3)n2C[C@@H]2CCCS(=O)(=O)C2)n1 1543054290 IABGYDGFFDSLKR-ZWKOTPCHSA-N 484.648 0.978 0 10 JCAE CCC(O)(CC)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](COC)C1 1546034771 DKYZIVLVUFCQKB-HOTGVXAUSA-N 461.585 0.014 0 10 JCAE CCCNC(=O)CCn1c(CN2CCCC2=O)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1547244861 HAXNJJWWRUYPKX-UHFFFAOYSA-N 469.612 0.177 0 10 JCAE CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@H]1CCCN(C(C)=O)C1)[C@H]1CCS(=O)(=O)C1 1547363945 DPZCFOGXKCVKDP-ULQDDVLXSA-N 452.581 0.501 0 10 JCAE CN(c1nnc(-c2ccc3c(c2)OCO3)n1CCCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1552915875 DNTWLPXDNPVDQW-CQSZACIVSA-N 456.546 0.732 0 10 JCAE CN(C1CCN(c2nnc(-c3cnccn3)n2CCNC(=O)C(C)(C)C)CC1)S(C)(=O)=O 1554124218 CREWKVAYCXUWJN-UHFFFAOYSA-N 464.596 0.758 0 10 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1696970599 BAWJEKACCVWLTD-GJZGRUSLSA-N 484.604 0.082 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(COc3ccccc3OC)n2CC2(N(C)C)CCOCC2)CCO1 1696972220 CQKYNRBEANOVSK-HXUWFJFHSA-N 488.589 0.928 0 10 JCAE COc1ccc(-c2nnc(N3CCC(N(C)S(C)(=O)=O)CC3)n2CC(=O)N(C)C)cc1 1697362201 DEXYKSXVOMVVPB-UHFFFAOYSA-N 450.565 0.902 0 10 JCAE COc1ccc(OC)c2c1CN(c1nnc([C@H](C)NS(C)(=O)=O)n1CC(C)(C)O)C[C@@H]2O 1697478268 CNEBGAZJRRALOP-JSGCOSHPSA-N 469.564 0.730 0 10 JCAE CC(=O)N1CCC(Cn2c(Cn3nc(C)cc3C)nnc2N2CCN(S(C)(=O)=O)CC2)CC1 1705970198 DNRAXDUGJYMFOM-UHFFFAOYSA-N 478.623 0.480 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H]4CCCOC4)n3CCS(=O)(=O)N(C)C)C[C@H]2C)CC1 1706000682 MRPJKJNYTJCGTN-YZGWKJHDSA-N 497.666 0.052 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(COc3cc(C)ccc3C)n2Cc2cnnn2C)CCO1 1706054634 DXPGOXPRZUYJID-LJQANCHMSA-N 454.535 0.992 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2CC2)[C@@H](C)C1=O 1706510750 GENJIABIRIVOLA-RDJZCZTQSA-N 454.597 0.714 0 10 JCAE 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457.560 0.564 0 10 JCAE CN1CCN(c2ccc(N3CCN(C(=O)C4CN(c5ncc(Cl)cn5)C4)CC3)nn2)CC1 1889607744 KFNFHMZUMHJYIW-UHFFFAOYSA-N 457.970 0.457 0 10 JCAE COC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@@]1(O)CCN(C(=O)OC(C)(C)C)C[C@H]1O 1890185041 OHYOFEFNTHWUSS-WJONJSRFSA-N 473.567 0.814 0 10 JCAE C[C@@H](C(=O)N1CCN(c2nccc(N3CCOCC3)n2)CC1)N(c1ccccc1)S(C)(=O)=O 1890915540 VKUOGAMBMAUTFI-SFHVURJKSA-N 474.587 0.817 0 10 JCAE COCCn1c(C(=O)N2CC[C@@H](Oc3ncc(Cl)cn3)C2)cc2c(=O)n(C)c(=O)n(C)c21 1891491362 HAFUOKGRTMHXEH-CYBMUJFWSA-N 462.894 0.422 0 10 JCAE COc1ccc(OCC(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)c(OC)n1 1891579072 OIYWXUYMEWSMFY-UHFFFAOYSA-N 457.466 0.937 0 10 JCAE CCn1c(=O)c2cc(S(=O)(=O)N3CCC(n4cc(CCO)nn4)CC3)ccc2n(CC)c1=O 1891759390 OMZUQEDGHCEMRN-UHFFFAOYSA-N 476.559 0.355 0 10 JCAE CN(CC[S@@](C)(=O)=NC(=O)C(CO)(CO)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C 1903068166 DNKCGYVJCMZVAG-SSEXGKCCSA-N 453.558 0.726 0 10 JCAE COc1c(OC[C@H](O)CN2CCOCC2)ccc2c3n(c(=NC(=O)c4cccnc4C)nc12)CCN3 1903864835 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Cc1cccc(S(=O)(=O)NCCC(=O)N2CC[C@H](S(=O)(=O)Cc3nnc(C)o3)C2)c1 585328201 WBBSQKFIRADEBU-INIZCTEOSA-N 456.546 0.571 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)Cn2c(=O)nc(O)c3ccccc32)CC1 590118571 RUSWZIMDMFITOI-UHFFFAOYSA-N 457.512 0.359 0 10 JCAE CC(=O)N[C@H]1[C@H](Oc2ccccc2C=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 616589629 JRUUVHXGXKCSTK-SSSFQFABSA-N 451.428 0.534 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)c2cccc(NS(C)(=O)=O)c2)CC1 727743156 OPVZAZIFXCVJRO-UHFFFAOYSA-N 452.558 0.929 0 10 JCAE O=C(Cn1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)nn1)N[C@H](CO)C(=O)O 757264963 BVNMWZPIORAKEQ-HXUWFJFHSA-N 465.466 0.879 0 10 JCAE C[C@@](O)(CNC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 757278159 JZQYDWJQIWADGF-HSZRJFAPSA-N 455.467 0.593 0 10 JCAE CCn1c(=O)c2ccccc2n(CC(=O)NCc2ccc(S(=O)(=O)CCOC)cc2)c1=O 1128042815 ABCYUOFYZLVKKF-UHFFFAOYSA-N 459.524 0.920 0 10 JCAE O=C1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4cccc(O)c4)CC3)cc2)CCN1 1136120618 DCUSGJYJFLMXJD-UHFFFAOYSA-N 458.540 0.471 0 10 JCAE COC[C@@H]1CN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CCO1 1136824934 HVYMEWZWVHYRQG-KRWDZBQOSA-N 457.524 0.313 0 10 JCAE CC(=O)NCC(=O)N1CCCN(C(=O)N[C@H]2CC(=O)N(c3ccc(Cl)c(F)c3)C2)CC1 1230522132 GURNJIMLKUOSCS-AWEZNQCLSA-N 453.902 0.964 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@@]3(OC(C)C)CCOC3)n2CCN2CCCS2(=O)=O)C1 1286846323 YKXMKFTVSWEJGA-SIKLNZKXSA-N 498.650 0.659 0 10 JCAE CC(C)N1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(C(N)=O)CCCC2)CC1 1288850810 AGGQSEXCYFRBSD-INIZCTEOSA-N 455.629 0.855 0 10 JCAE Cc1cccc(-c2nnc(N3CCN(CC(=O)NC4CC4)CC3)n2CCC(=O)NC(C)C)n1 1289982636 FCTRAXHRTKKING-UHFFFAOYSA-N 454.579 0.964 0 10 JCAE Cc1nnc(N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)n1CCS(=O)(=O)NC(C)C 1290832569 FLBSKNQEQDMRBR-KRWDZBQOSA-N 462.642 0.745 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2C[C@@H](C)S[C@H](C)C2)n1CCN1CCCS1(=O)=O 1291206675 AAWFFNCPLSZNNL-MCIONIFRSA-N 466.655 0.254 0 10 JCAE COC(=O)CCN(C[C@@H]1CCCO1)C(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 1293564261 BPSVKFOJSLADSK-INIZCTEOSA-N 455.533 0.237 0 10 JCAE CCn1cccc(Cn2c(-c3cnccn3)nnc2N2CCN(CC(=O)N(C)C)CC2)c1=O 1295942591 HYEJRQUZTQWSQB-UHFFFAOYSA-N 451.535 0.175 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cccnc2OCC)C1 1296339134 DWLCUZIMZDLFJD-SJORKVTESA-N 498.631 0.540 0 10 JCAE CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](O)(c2ccc(F)cc2)C1 1297705416 DRSNZQCBSAHRDS-FOIQADDNSA-N 486.591 0.852 0 10 JCAE CN(C)C(=O)[C@@H]1CCCN1CCCn1c(N2CCN(CC(=O)NC3CC3)CC2)nnc1C(C)(C)C 1297957400 HAROJWTURRATDU-FQEVSTJZSA-N 488.681 0.919 0 10 JCAE CN(C)CCN1CCC(Cn2c(C3CC3)nnc2N2CCC(NS(C)(=O)=O)CC2)CC1 1298078924 BHNQXNQHYRIXKW-UHFFFAOYSA-N 453.657 0.947 0 10 JCAE CN1CC[C@@](O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)CC(=O)Nc2cccc(Cl)c2)C1 1298881549 HIJIUCKXFVVLMB-BTYIYWSLSA-N 497.021 0.975 0 10 JCAE CNC(=O)CCn1c(COc2cccc(C)c2)nnc1N1CCN(CC(=O)NC(C)C)CC1 1299259362 GTKLYBBYVVFXQP-UHFFFAOYSA-N 457.579 0.948 0 10 JCAE COC[C@@H](Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(N2CCN(C(C)C)CC2)CC1)OC 1301012094 HGMGOEHSNIAFNM-WOJBJXKFSA-N 463.627 0.885 0 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CN(CCN1CCOCC1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNC(=O)C(C)(C)C 1517329950 CXOFCDJECQJJEQ-INIZCTEOSA-N 456.613 0.111 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](OC)C(C)(C)C)CC1 1518657071 BZWRJKQUOBCZLP-ZBFHGGJFSA-N 474.628 0.681 0 10 JCAE COCCn1cc(Cn2c(C(=O)N3CCCC3)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)cn1 1519185195 HFAGZWWMRDCFME-QGZVFWFLSA-N 465.580 0.419 0 10 JCAE COCCN1CCN(c2nnc(C(=O)N3CCCC3)n2CC(=O)NCC(F)(F)F)C[C@H]1C 1519193593 GTXXFISHRJJLFU-CQSZACIVSA-N 461.489 0.350 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCNC(=O)[C@H]3CC(C)C)cc2)CC1 1538965591 BKTVWILQABTTGI-LJQANCHMSA-N 450.561 0.526 0 10 JCAE CC(C)COC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNC(=O)C(C)C)CC1 1541572783 AYSWSABZPCFTQL-MRXNPFEDSA-N 487.627 0.575 0 10 JCAE C[C@@H](Cn1c(-c2ccc[nH]2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1)N1CCOCC1 1541844283 HNDLOPXWDOBYLT-DLBZAZTESA-N 451.597 0.760 0 10 JCAE Cc1cnn(C[C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCC3(O)CCOCC3)CCO2)c1 1542822659 HXFIZVXNBZFIAF-SFHVURJKSA-N 461.567 0.758 0 10 JCAE Cc1nccnc1N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccc(CO)c2)CC1 1542986327 IBHPMGRPPPEWRX-QGZVFWFLSA-N 486.602 0.854 0 10 JCAE CCOC(=O)N(C)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCOC[C@@H]2C)CC1 1547790731 HFWPEFLMKAVWKJ-ROUUACIJSA-N 498.650 0.958 0 10 JCAE CN(C)C(=O)C1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCCOCC2)CCCC1 1552656196 CPXUFWDAEGXQNI-KRWDZBQOSA-N 484.623 0.486 0 10 JCAE CN(CC1CCCC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)F 1554221051 AMRCLPZPMYKUCE-AWEZNQCLSA-N 464.539 0.619 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@@H]3COc4ccccc4O3)n2CCN(C)CCOC)CCO1 1554446934 DRYPOUQTBUQGFG-OALUTQOASA-N 460.535 0.320 0 10 JCAE COc1cc(CN2CCN(c3nnc(C)n3C[C@@]3(O)CCS(=O)(=O)C3)CC2)cc(OC)c1 1554763062 GMCZNUZOTCVNAX-NRFANRHFSA-N 465.576 0.476 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(C)(C)N2CCC(OC)CC2)CCO1 1555379979 BKESIBDGQXCEAD-AEFFLSMTSA-N 488.655 0.629 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(c2nnc(C(=O)NC(C)C)n2C[C@@H]2CCCOC2)C1 1555530252 ASLZWLHDTYWXQR-ROUUACIJSA-N 486.639 0.720 0 10 JCAE COCCn1c(-c2cc(F)ccc2Br)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1555562374 BRJNFTTUXOXHIR-UHFFFAOYSA-N 494.329 0.828 0 10 JCAE O=S1(=O)CC[C@@H](S(=O)(=O)N2CCN(Cc3cn(-c4ccc(Cl)cc4)nn3)CC2)C1 1559639958 HRZLUBHXKVVIPF-QGZVFWFLSA-N 459.981 0.555 0 10 JCAE CN(C)C(=O)CN1CCC(NC(=O)[C@H]2CN(Cc3nc(O)c4ccccc4n3)CCO2)CC1 1565595847 CCWVJCBSLSPYTP-LJQANCHMSA-N 456.547 0.205 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc(-c3cccn3C)n2C[C@H]2CCN(S(C)(=O)=O)C2)C1 1595976532 FUYIHRTXZXWUNC-MSOLQXFVSA-N 463.608 0.870 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CCC(C)(C)O)C[C@@H]2C)CC1 1596134481 JCIJWDZCHSKTEI-PKOBYXMFSA-N 463.627 0.956 0 10 JCAE C[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1sccc1S(=O)(=O)N1CCCC[C@H]1CCO 1596585510 FCPVVSCULZAHHR-RDBSUJKOSA-N 450.604 0.837 0 10 JCAE Cc1cc(C)nc(N2CCN(c3nnc(-c4cccn4C)n3CCS(=O)(=O)N(C)C)CC2)n1 1611932097 GFDKQDBVMVPXNQ-UHFFFAOYSA-N 473.607 0.908 0 10 JCAE CCCN(C)C[C@H]1CCN(c2nnc(C(=O)N3CCCC3)n2CCNC(=O)c2cc[nH]n2)C1 1614644773 DZVTVEVFSCLNEU-QGZVFWFLSA-N 457.583 0.835 0 10 JCAE CCCN(CC)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)N2CCCC2)CC1 1614711916 GACSHJADDVZQIA-GOSISDBHSA-N 484.671 0.958 0 10 JCAE CCC[C@@H]1C[C@H]1n1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCN1CCOCC1 1615061681 BTBDJNYNGGHCSR-KZNAEPCWSA-N 456.613 0.741 0 10 JCAE CCN(CCCn1c(-c2ccc3c(c2)OCCO3)nnc1N1CCNC(=O)CC1)S(C)(=O)=O 1615620252 HQAIWFCUJGAYGH-UHFFFAOYSA-N 478.575 0.714 0 10 JCAE CCOC(=O)N1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCCS(=O)(=O)C2)CC1 1615999323 BWSVLVHAJNIABL-MRXNPFEDSA-N 468.580 0.504 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C[C@@H]4CCCO4)CC3)n2CC(=O)NC(C)C)CCOC1 1616258346 GTCDTZVWZAEQOO-PGRDOPGGSA-N 450.584 0.756 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(Cc2ccccc2F)nnc1N1CC[C@H](C(N)=O)C1 1617347995 CGZDWOFXCMKVQW-INIZCTEOSA-N 452.556 0.991 0 10 JCAE CN(C[C@@H]1CCCN(c2nnc(Cc3cccnc3)n2CC(=O)NCC(F)F)C1)S(C)(=O)=O 1618109070 BQVKPDFBSYKESQ-INIZCTEOSA-N 485.561 0.753 0 10 JCAE CNC(=O)c1cccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC(NC(C)=O)CC2)c1 1618618499 HNGMORXKSPDWBP-SFHVURJKSA-N 474.587 0.693 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(CN3CCCC3=O)n2Cc2ccc(C[S@](C)=O)cc2)CCO1 1618708842 DXNIODTXVAHKTR-GDTDKIKOSA-N 474.587 0.279 0 10 JCAE CNC(=O)c1cc(Cl)cc(S(=O)(=O)N[C@H]2C[C@H](C)N(c3cnn(C)c3)C2=O)c1OC 1621857522 BNNHUUNYKVTKCA-HZMBPMFUSA-N 455.924 0.914 0 10 JCAE CS(=O)(=O)CCn1ccc(NC(=O)NCCN2CCN(C(=O)C3CCCCC3)CC2)n1 1659327419 AZDCDWOPDDISDE-UHFFFAOYSA-N 454.597 0.774 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(-c3cnn(C)c3)n2CC(C)(C)N2C[C@@H](C)O[C@H](C)C2)CCO1 1690957426 GQIYXOQHIQZTAQ-MBOZVWFJSA-N 474.610 0.908 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(-c3ccccc3F)n2CCC(=O)N2CCOCC2)CCO1 1690957489 HTXZBILOWSDDNH-QGZVFWFLSA-N 460.510 0.674 0 10 JCAE CCn1nc(-c2nnc(N3CC[C@@H](C(N)=O)C3)n2C[C@H](COC)OC)c2ccccc2c1=O 1695900006 IDCJAMKEQFGAII-HUUCEWRRSA-N 455.519 0.648 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(-c3cccn3C)n2C[C@@H]2CCCS(=O)(=O)C2)CC1 1696592134 CPYSEZVOYPICJV-KRWDZBQOSA-N 463.608 0.319 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNC(=O)c1ccc(C)cc1 1696984333 BEPSAOGLFMRSAE-GOSISDBHSA-N 476.603 0.881 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](OC)C(C)(C)C)C[C@@H](C)O1 1697901494 HGMVLVCLQYAZHU-OWSLCNJRSA-N 489.639 0.912 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cccc(NC(C)=O)c2)CC1 1698081032 FYOXUZGNGAVLNS-INIZCTEOSA-N 479.607 0.663 0 10 JCAE COCCN1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CN(CC(C)C)CCO2)CC1=O 1698095891 FCHFLHDGWVGHGR-LJQANCHMSA-N 477.610 0.052 0 10 JCAE NC(=O)[C@@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCn2cc(Br)cn2)C1 1698498236 IARANJZSWQOBCU-OLZOCXBDSA-N 486.396 0.541 0 10 JCAE CC[C@@]1(C)CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)C(C)(C)C)CCO1 1708859890 GOZLOTXURBLZMQ-KKSFZXQISA-N 486.639 0.779 0 10 JCAE CCCC(=O)NC1CCN(c2nnc([C@H]3CCOC3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1709424978 GEQONRNYKZXSMA-IRXDYDNUSA-N 468.624 0.949 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(-c3ccccn3)n2C[C@H]2CC(=O)N(CCOC)C2)CC1 1710889381 AGTUIYFUYVOXMO-KRWDZBQOSA-N 491.618 0.743 0 10 JCAE CN(CCN1CCOCC1)c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1ccc(C[S@@](C)=O)cc1 1711220165 GGHJSMGVKHEUJF-MQFAKOPTSA-N 495.671 0.875 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(Cc3ccccn3)n2Cc2ccc(S(C)(=O)=O)cc2)CCO1 1711365437 CCDIGAHUPJKHNC-IBGZPJMESA-N 470.555 0.667 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(COc3ccccc3OC)n2CCNC(=O)c2ccco2)CCO1 1711369246 CYLDKCBMDWVWEA-IBGZPJMESA-N 484.513 0.840 0 10 JCAE C[C@H]1CN(c2nnc([C@@H]3CCO[C@H]3C(C)(C)C)n2CCNS(C)(=O)=O)CCN1S(C)(=O)=O 1712850306 BPLUFNWWRRPOSQ-ARFHVFGLSA-N 492.668 0.216 0 10 JCAE CC(C)[C@@H](Cn1c(-c2cnn(C)c2)nnc1N1CC[C@@H](S(C)(=O)=O)C1)N1CCOCC1 1723113712 BZVMMNHEQZIDAH-QZTJIDSGSA-N 451.597 0.659 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O)n1Cc1cccnc1N1CCOCC1 1723556708 HPQNJIFWXZXHNT-DLBZAZTESA-N 493.634 0.954 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@@H](c3ccnn3C)C2)n1CC1(C(N)=O)CCOCC1 1723599867 BXFJDAORJAVYHX-MRXNPFEDSA-N 458.567 0.816 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(Cc3ccc4c(c3)OCCO4)CC2)n1CC(=O)N(C)C 1723614097 BXKUSPGGTJOWFQ-UHFFFAOYSA-N 471.562 0.598 0 10 JCAE Cc1cc(CN2CCN(c3nnc(C)n3Cc3ccc(C(=O)NCC(N)=O)cc3)CC2)no1 1724225378 AYHBSJUITOWIGC-UHFFFAOYSA-N 452.519 0.469 0 10 JCAE Cc1noc(CCCn2c(C(=O)N3CCCC3)nnc2N2CCN(CC(=O)N(C)C)CC2)n1 1726435589 AJEUMYSXANNSNJ-UHFFFAOYSA-N 459.555 0.049 0 10 JCAE CCc1cnc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)[C@H](C)CS(C)(=O)=O)s1 1727436985 DNAMNCQAPCFMET-NEPJUHHUSA-N 464.639 0.825 0 10 JCAE CCN(CC)C(=O)CN1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(O)CCCC2)CC1 1728354537 IBWRBSZRNYQBOS-LJQANCHMSA-N 496.678 0.866 0 10 JCAE CCN(CC1CC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C)n(C)c1=O 1728458064 BLTLMJCOUPMUTE-SFHVURJKSA-N 464.592 0.903 0 10 JCAE CCN(CCn1c(CN2CCCC2=O)nnc1N1CCN(CC(=O)N2CCCC2)CC1)C(C)C 1728513807 AGYUBYMIRHXUHR-UHFFFAOYSA-N 474.654 0.875 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(CC(=O)NC(C)C)CC3)n2Cc2cc(C)on2)CCOC1 1728816261 GIGASTPGPMTBRN-QFIPXVFZSA-N 461.567 0.922 0 10 JCAE CCOCc1nnc(N2CCN(C3CCOCC3)C[C@H]2C)n1CCS(=O)(=O)NC(C)C 1729069545 DEBIURYXINWFHW-QGZVFWFLSA-N 458.629 0.832 0 10 JCAE CN(C)S(=O)(=O)c1cccc(-c2nnc(N3CCOC(C)(C)C3)n2CCNS(C)(=O)=O)c1 1729341847 HVUZEWLHFHPBDP-UHFFFAOYSA-N 486.620 0.360 0 10 JCAE CNC(=O)c1cccc(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCCN(C(C)=O)CC2)c1 1729651789 GABIHSKQTQPOKO-FQEVSTJZSA-N 488.614 0.841 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CC(F)(F)F)CCO1 1729678061 BJFDUVOCMYQQFI-AWEZNQCLSA-N 476.481 0.709 0 10 JCAE COC(=O)N1CCC(Cn2c(CN3CCCC3=O)nnc2N(C)[C@@H](C)CS(C)(=O)=O)CC1 1729786270 BBZHJVNDWMEFRY-HNNXBMFYSA-N 470.596 0.748 0 10 JCAE COC(=O)N1CCC(Cn2c(CN3CCCC3=O)nnc2N(C)[C@H](C)CS(C)(=O)=O)CC1 1729786271 BBZHJVNDWMEFRY-OAHLLOKOSA-N 470.596 0.748 0 10 JCAE COCC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@H](Cc2ccccc2)OC)CC1 1730414192 BCXYHCRWJNWIPS-LJQANCHMSA-N 458.563 0.969 0 10 JCAE C[C@H](C(=O)N1CCCC1)N1CCN(c2nnc(C3CCC3)n2CCNS(C)(=O)=O)CC1 1741135817 CUBANIPXUJQCPQ-MRXNPFEDSA-N 453.613 0.228 0 10 JCAE CC(C)C(=O)NCCN(C)c1nnc([C@H]2CCOC2)n1CCc1ccc(S(N)(=O)=O)cc1 1741289935 FBIUFOCFHIGDDF-KRWDZBQOSA-N 464.592 0.881 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC3CCOCC3)CC2)n1CCCN1CCOCC1 1741677881 FCCJKOZHENTOSX-UHFFFAOYSA-N 463.627 0.687 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCC[C@H](CN2CCOCC2)C1 1741710364 BMDNUVRFQJDXTH-MOPGFXCFSA-N 470.640 0.658 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCn1cnc2ccccc21 1741938353 HUKPJZKTNDDZDF-CABCVRRESA-N 460.564 0.605 0 10 JCAE Cc1nc(C)n(C[C@@H]2CCCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CC(=O)N(C)C)C2)n1 1742713853 CGOJUIRLCSWVBW-CZUORRHYSA-N 467.600 0.101 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCO[C@H]([C@@H]3CCCO3)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1744099910 DUZITFRVHSODAG-FIKGOQFSSA-N 485.607 0.130 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@](C)(C(=O)NC)C3)n2Cc2ccc(C(N)=O)nc2)CCOC1 1746682338 CMAOLPUBOOMNFS-FCHUYYIVSA-N 457.535 0.435 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@H]2CCCCO2)nnc1N1CCC(N2CCCNC2=O)CC1 1747606552 GLRMURCHVHKOQY-QGZVFWFLSA-N 469.612 0.795 0 10 JCAE CN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1cccs1)[C@@H]1CCS(=O)(=O)C1 1747640556 DVEYWBKQXOCFGU-GDBMZVCRSA-N 489.645 0.539 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@H](C)N2CCOCC2)C1 1748126612 DAHCCJDPWWKMBQ-OPAMFIHVSA-N 456.551 0.609 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc([C@H]4CCCOC4)n3CC(=O)NCC(F)F)C[C@H]2C)CC1 1749841620 SVHHATTZFAZGJP-NZSAHSFTSA-N 497.591 0.932 0 10 JCAE CC(=O)NCC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCN2CCCO)CC1 1750004855 AKWATEKAHSLVJW-PMACEKPBSA-N 482.651 0.380 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(c3ncccn3)CC2)n1CC(=O)NCCc1ccccc1 1750966297 FXKMQNWYTIEJTJ-UHFFFAOYSA-N 477.573 0.892 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc([C@@H]2CCC(=O)N2)n1CCCN(C)CC(F)(F)F 1751178012 GCRPDNGCPWBGIS-STQMWFEESA-N 454.519 0.983 0 10 JCAE Cc1cnn(C[C@H]2CN(c3nnc([C@H](C)NS(C)(=O)=O)n3CCc3ccccn3)CCO2)c1 1751724042 DZJYPPFTIHGICS-PKOBYXMFSA-N 474.591 0.936 0 10 JCAE C[C@@H](N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CCOCC2)CC1)C(F)(F)F 1761454520 ACFUMOTWQLZNNM-CABCVRRESA-N 481.541 0.795 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(-c3ccc4c(c3)OCO4)n2C[C@@H](COC)OC)C1 1765671938 HEIIEMUVAMPDRS-JKSUJKDBSA-N 467.548 0.853 0 10 JCAE CN(C[C@@H]1CCOC1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOCC1(C)C 1767245657 GYMUSBBXCDTINU-ROUUACIJSA-N 486.639 0.195 0 10 JCAE CCO[C@]1(c2nnc(N3CC[C@H](CCOC)C3)n2CCN2CCN(C(C)=O)CC2)CCOC1 1767438569 FEALDGHDJRXPKX-NFBKMPQASA-N 464.611 0.957 0 10 JCAE CCO[C@@]1(c2nnc(N3CCCN(S(C)(=O)=O)CC3)n2CCC(=O)N[C@@H](C)CC)CCOC1 1767467506 CDOXYNGMDFPLBG-UWJYYQICSA-N 486.639 0.707 0 10 JCAE CNS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC[C@@H](n2nc(C)cc2C)C1 1767855926 GOULPVCZFZJISX-QGZVFWFLSA-N 464.596 0.605 0 10 JCAE CCOCc1nnc(N2CCN(c3ccc(C(N)=O)cn3)CC2)n1CCc1nccnc1C 1767934528 HALHKJWINWDHLG-UHFFFAOYSA-N 451.535 0.976 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc([C@H]3CCOC3)n2C[C@H]2CCCCS2(=O)=O)CC1 1768260279 CUYAXORZELQRAY-FUHWJXTLSA-N 489.664 1.000 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c(-c2ccc3c(c2)OCO3)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1768264559 FBFRZIINRYYJES-MRXNPFEDSA-N 499.615 0.969 0 10 JCAE COc1ccc(C)cc1CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@@H]2C1 1768431606 BNSDJPHDNPMVBY-DOTOQJQBSA-N 477.591 0.662 0 10 JCAE CO[C@@H]1COCC[C@@H]1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1769124949 FZIIUQWRGUXSER-LTIDMASMSA-N 476.621 0.245 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCn2cc(Br)cn2)C1 1769161403 CHWRRGGPHUFRCD-SCLBCKFNSA-N 465.356 0.851 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)NCCc2ccccc2)CC1 1769270243 CNCXWKUWQRFHOU-LJQANCHMSA-N 467.574 0.941 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(-c3cccnc3)nnc2N2CCO[C@H](CNC(C)=O)C2)c1 1769362936 HNVQWIUTZOLNNV-LJQANCHMSA-N 485.570 0.638 0 10 JCAE CS(=O)(=O)CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCOc1ncccc1F)C1CC1 1770334808 HUBYJPGNVNOQNH-AWEZNQCLSA-N 487.579 0.807 0 10 JCAE COc1ccc(S(=O)(=O)Nc2nnc(CCC(=O)N3CCC[C@H](CO)C3)c(O)n2)cc1 1860846605 VCVIPIVSAMJQQO-ZDUSSCGKSA-N 451.505 0.550 0 10 JCAE CS(=O)(=O)NCCCC(=O)Nc1ccc(C(=O)NCC(=O)NCc2ccc3c(c2)OCO3)cc1 1860901435 AKFPLWZDZQUJLB-UHFFFAOYSA-N 490.538 0.729 0 10 JCAE NC(=O)C[C@@H](NC(=O)[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)NCCCn1ccnc1 1861198647 UEXMBRZZOFEATO-AZUAARDMSA-N 458.538 0.801 0 10 JCAE O=C(NCCCn1ccnc1)[C@@H]1C[C@H](O)CN1C(=O)CCCN1C(=O)c2ccccc2C1=O 1861783107 JJNCKZGDKFCSGE-LPHOPBHVSA-N 453.499 0.428 0 10 JCAE CCCN1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCNS(C)(=O)=O)CC1 1861878574 KHGJDXIMXZGNGR-IBGZPJMESA-N 454.593 0.303 0 10 JCAE COc1cccc(NC(=O)[C@@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(CCCN(C)C)C3=O)c1 1866611423 WFRUOVMMSZWVMR-HXUWFJFHSA-N 468.510 0.972 0 10 JCAE COc1ccc(NC(=O)[C@@H](CO)NC(=O)CCS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1866807931 DNJPGEJTJAJQRX-LJQANCHMSA-N 463.512 0.933 0 10 JCAE COc1cc(C(=O)N[C@@H](CO)C(=O)NC[C@@H]2CN(c3ccccc3)C(=O)O2)cc(OC)c1OC 1867336388 JGMMJNWRCCLUGJ-SJORKVTESA-N 473.482 0.945 0 10 JCAE COC(=O)CNC(=O)CCNC(=O)[C@@H](CCSC)NC(=O)c1cc(OC)cc(OC)c1 1867396690 PSPLZGUVXPFVDQ-MRXNPFEDSA-N 455.533 0.351 0 10 JCAE CC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)O)C2=O)C(=O)NCCCC(=O)NC1CC1 1867497180 ADERIZYTJHIBLU-PXAZEXFGSA-N 472.498 0.439 0 10 JCAE CCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)N1CCC(C(N)=O)CC1 1868595080 GHINQSMNQLSPSB-HXUWFJFHSA-N 493.630 0.245 0 10 JCAE CC(C)[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O)C(=O)N1CCN(C)CC1 1868611114 UQGZNFTWMPXNLJ-HXUWFJFHSA-N 457.575 0.763 0 10 JCAE COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N(CCN)C(C)=O)cc1S(C)(=O)=O 1868799172 ALBACXRXQFVFIZ-SFHVURJKSA-N 461.540 0.774 0 10 JCAE C[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)O)C2=O)C(=O)N1CCO[C@H](c2cccnc2)C1 1869528948 CMFDXXZYOKQPLA-KSMMKXTCSA-N 480.477 0.869 0 10 JCAE CC(C)[C@H]1c2[nH]cnc2CCN1C(=O)CNC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O 1869623715 GCDHVHAINGKDIG-IBGZPJMESA-N 453.455 0.602 0 10 JCAE O=C(Nc1nc(N2CCOCC2)nn1[C@H]1CCS(=O)(=O)C1)[C@H]1CC(=O)N(Cc2ccccc2)C1 1869952967 TZULXDGGTMPVLH-ROUUACIJSA-N 488.570 0.462 0 10 JCAE O=C(Nc1nc(N2CCN(c3ccccn3)CC2)nn1[C@H]1CCS(=O)(=O)C1)C(F)(F)F 1870053148 AZQOQQVLAAJQCU-LBPRGKRZSA-N 459.454 0.860 0 10 JCAE CC(C)=CCOc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(CCO)CC2)cc1=O 1870613034 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XLJRDDBRBITYMR-UHFFFAOYSA-N 460.489 0.719 0 10 JCAE O=C(NCCCN1CCOCC1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4nc[nH]c4c3)C2)CC1 1872930847 IBQAAMIZGSJGGV-LJQANCHMSA-N 482.585 0.993 0 10 JCAE O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CN1CCCN1CCOCC1 1873010647 WYOSVIPDALHRDZ-SFHVURJKSA-N 499.033 0.744 0 10 JCAE O=C1C[C@H](C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1CCN1CCOCC1 1873015333 YPSGPRAUMGYYPN-INIZCTEOSA-N 455.481 0.930 0 10 JCAE NS(=O)(=O)c1ccc(NC(=O)CNC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 1873967552 WRTZAINEPUXFIE-UHFFFAOYSA-N 475.527 0.529 0 10 JCAE CCN1CCN(C(=O)c2cc3c(NCCN4C(=O)CSC4=O)ncnc3n2CCOC)CC1 1875226408 COSHXGVOLXEPCH-UHFFFAOYSA-N 475.575 0.963 0 10 JCAE COc1cc(S(N)(=O)=O)cc(C(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)c1OC 1889624161 AFRFJVSISSXYAJ-UHFFFAOYSA-N 476.559 0.704 0 10 JCAE CCCN1CCN(c2ccc(N3CCN(C(=O)[C@@H](C)n4nc(C)ccc4=O)CC3)nn2)CC1 1890319790 OVJVWZAUPMQFLM-LJQANCHMSA-N 454.579 0.784 0 10 JCAE O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCO[C@H](C(=O)N2CCSCC2)C1 1890757812 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CC(C)(C)OC(=O)N[C@H](C(=O)NCCC1(O)CN(C(=O)OC(C)(C)C)C1)C1CS(=O)(=O)C1 2260125507 ZWYNETARAKQUHI-AWEZNQCLSA-N 477.580 0.412 0 10 JCAE COC(=O)[C@H](CS(=O)(=O)N1CCN(CCSC)CC1)NC(=O)OCc1ccccc1 2286018385 PVLWJENWGWXPDT-KRWDZBQOSA-N 459.590 0.765 0 10 JCAE COc1cc(C=CC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)ccc1OCc1ccc(Cl)cc1 2322737831 YUQCEZOJUQPGPU-WJNSRDFLSA-N 495.956 0.835 0 10 JCAE Cc1cc(C)n(-c2ccc(=O)n(CC(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)n2)n1 2328565590 RXYVPQPCPSKCAN-MOPGFXCFSA-N 463.542 0.443 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)N1C[C@@H]2C[C@H](C1)[C@@H](NC(=O)OC(C)(C)C)[C@H]2CO 2333914949 KSHZYXYAWVRGDA-LVNYTYFRSA-N 470.567 0.735 0 10 JCAE CC(C)(C)OC(=O)N[C@H](CS(C)(=O)=O)C(=O)N=c1ccc2ncc(Br)n2[nH]1 2379801072 SZAVOFZDNNGTPQ-SECBINFHSA-N 462.326 0.790 0 10 JCAE CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 13328774 ZMOZJTDOTOZVRT-JELQSWKKSA-N 458.419 0.915 0 10 JCAE endogenous,in-man CC(C)c1ccc(CN2CCN(C[C@H](O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 22042113 WCZHUTAWPZQKSD-FQEVSTJZSA-N 454.575 0.736 0 10 JCAE Cc1nc(C(=O)N2CC[C@@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)NCCC(N)=O)cs1 25178805 QAEAWJPKWIYGMI-OCCSQVGLSA-N 485.613 0.456 0 10 JCAE biogenic CC(=O)Nc1ccccc1C(=O)N1CNS(=O)(=O)c2cc(S(N)(=O)=O)c(Cl)cc21 58901854 VXZJAFPLLRYBFS-UHFFFAOYSA-N 458.905 0.842 0 10 JCAE CC(C)(C)N1C(=O)[C@H]2[C@H](C1=O)[C@](CCCNC(N)=O)(C(=O)O)N[C@H]2c1ccc2c(c1)OCCO2 102513119 UGPCKNCQUVUOKM-OIMWQHCXSA-N 474.514 0.774 0 10 JCAE COc1ccc(OC)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)c1 238868418 MHSXRYDEDQVERN-UHFFFAOYSA-N 458.562 0.831 0 10 JCAE COC(=O)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 253531701 GPHCGULNWCOPFC-OTVISBKVSA-N 482.438 0.935 0 10 JCAE COc1ccc(NC(=O)C(=O)N(C)C[C@H]2CCCCO2)cc1S(=O)(=O)N1CCOCC1 516484520 AFJNATXRQZNMTR-MRXNPFEDSA-N 455.533 0.682 0 10 JCAE C[C@H](NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)C(=O)N1CCS(=O)(=O)CC1 591049398 HNZOLEPJRSYSFW-ZDUSSCGKSA-N 451.526 0.110 0 10 JCAE COc1ccc([C@]2(C)NC(=O)N(NC(=O)COC(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)C2=O)cc1 802512600 FLMLLZMPCXQXJM-IFZYUDKTSA-N 476.511 0.491 0 10 JCAE COc1ccccc1[C@H](C)NC(=O)[C@H](C)OC(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 914650893 CMWBXANLUZGUGW-CAOSSQGBSA-N 452.529 0.840 0 10 JCAE COC[C@@H](NC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OC 1137810206 HYZQJDXKNVZDGX-IAGOWNOFSA-N 456.561 0.821 0 10 JCAE COc1cc(CNC(=O)CNS(=O)(=O)c2ccc(F)cc2)ccc1OCC(=O)N(C)C 1141743700 GRKGSPWMLRSXOX-UHFFFAOYSA-N 453.492 0.896 0 10 JCAE Cn1cnc(S(=O)(=O)NCC(=O)NCc2cccc(S(=O)(=O)N3CCCCC3)c2)c1 1142897761 DKSZPJISUUHZFI-UHFFFAOYSA-N 455.562 0.189 0 10 JCAE COCCN1C(=O)c2ccc(C(=O)N3CCN(CCC(=O)OC)C[C@@H]3C)cc2S1(=O)=O 1266709456 HWMCPMHAJGDFTI-AWEZNQCLSA-N 453.517 0.187 0 10 JCAE CC(C)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)N(C)C)[C@H](C)C1=O 1287748268 HLBUNTIUDKQKAG-LSDHHAIUSA-N 457.601 0.060 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N(C)[C@H](C)[C@H](C)S(C)(=O)=O 1288268065 AXATZEOSZMFOSI-CABCVRRESA-N 478.641 0.100 0 10 JCAE Cc1ccc([C@]2(O)CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3C[C@]3(O)CCN(C)C3)C2)cc1 1289520064 CSSXNJXRGRHFKV-HSQYWUDLSA-N 478.619 0.361 0 10 JCAE CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)c1 1291565580 AXIIXIYBSHTCHY-OAHLLOKOSA-N 457.574 0.133 0 10 JCAE CC[C@@H](C)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1CCc1ccc(S(N)(=O)=O)cc1 1291624926 BVJYAWTZSLIPHE-QGZVFWFLSA-N 477.635 0.892 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(S(C)(=O)=O)CC3)n2C[C@H]2CCCCS2(=O)=O)CCOC1 1296612019 BFHOQJUITPFFND-XLIONFOSSA-N 490.648 0.911 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C(=O)C(C)(C)C)CC3)n2CCNC(=O)c2cc[nH]n2)CCOC1 1296640521 DEEKABQHQSVTCW-HSZRJFAPSA-N 488.593 0.778 0 10 JCAE COC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCCC2(C)C)CC1 1299429423 AKIAFEUVZWFALF-AUUYWEPGSA-N 458.585 0.718 0 10 JCAE COCCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCN(C)CC(F)(F)F)CC1=O 1301869354 BUGYRBXKXSONLL-UHFFFAOYSA-N 461.489 0.303 0 10 JCAE CC(C)NC(=O)c1nnc(N2C[C@H](C)O[C@H](C(F)(F)F)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1303348580 BMZAQLVIBKOUDB-MQIPJXDCSA-N 469.486 0.122 0 10 JCAE C[C@@H](CC(N)=O)N(C)c1nnc(COc2ccccc2F)n1C[C@H]1CCN(S(C)(=O)=O)C1 1303651672 CUPNZTLJBWQFTE-GJZGRUSLSA-N 468.555 0.978 0 10 JCAE CC(C)N1CCC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@@](C)(C(N)=O)C2)C1 1303827455 HCQPNBBOYQUTNR-TWOQFEAHSA-N 455.629 0.710 0 10 JCAE CC[C@H](C)NC(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN([C@H](C(N)=O)c2ccccc2)CC1 1305634593 BKVFLJYICVXIMZ-KPLVRAHFSA-N 496.616 0.883 0 10 JCAE CC[C@H](Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](CC(N)=O)C1)N1CCCC1 1305803565 CEXRZNGGAIFNKL-YESZJQIVSA-N 455.629 0.855 0 10 JCAE CCc1nnc(N2CCN(C3CCN(C(C)C)CC3)CC2)n1CCN1CCCS1(=O)=O 1306202654 CEKRATTZAQMGAH-UHFFFAOYSA-N 453.657 0.871 0 10 JCAE CCCOc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)n2CC(=O)N(C)C)cc1OC 1313503163 HFLOUHKNWPZXNI-UHFFFAOYSA-N 480.591 0.912 0 10 JCAE CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCCc1ccccc1 1313687969 GBONTGWZVQCXKQ-GOSISDBHSA-N 464.592 0.816 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc([C@H]2CCC(=O)N2)n1C[C@@H](c1cccc(F)c1)N(C)C 1314705885 DLSLAKFWOIPXRS-MOPGFXCFSA-N 473.553 0.966 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2C[C@H](C)O[C@H](C)C2)CC1 1315003737 HBBJOZAQQYAXBR-SFNKJDCFSA-N 498.650 0.777 0 10 JCAE CNC(=O)CCN(C)c1nnc(COc2cc(C)cc(C)c2)n1CC1(O)CCS(=O)(=O)CC1 1315038916 FWFDIKUDFCVYGQ-UHFFFAOYSA-N 479.603 0.986 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2ccncc2)nnc1N1CCN(c2cccc(O)c2)CC1 1315071110 BSCNOSVNNXRNEH-UHFFFAOYSA-N 457.560 0.845 0 10 JCAE COc1ccccc1Cc1nnc(N2CCC(OCC(N)=O)CC2)n1CCS(C)(=O)=O 1315624091 DLWYVARQIBZAQV-UHFFFAOYSA-N 451.549 0.393 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CN(CC(C)C)CCO2)C1 1359415139 FZXRMIWZESULFR-WOJBJXKFSA-N 461.611 0.976 0 10 JCAE CC(C)(O)Cn1c(CCCc2ccccc2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1359604677 BLUGGQNTCVYMFL-UHFFFAOYSA-N 453.551 0.560 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@](C)(O)c1cccs1 1360273579 GSMILTUUFKYJBC-FZKQIMNGSA-N 458.610 0.818 0 10 JCAE C[C@H](CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(N)=O)CC1)N1CCCCC1 1360508699 HNUKLCQDZOSOCU-IEBWSBKVSA-N 497.666 0.577 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)N(CC)CC)CC2)cc1 1444258052 FONLJPURASNIFO-UHFFFAOYSA-N 454.549 0.748 0 10 JCAE Cn1cc(S(=O)(=O)NCC(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)CCO3)cn1 1456196653 DKXPGSDKNRHLPG-UHFFFAOYSA-N 457.553 0.327 0 10 JCAE CS(=O)(=O)N[C@H]1CCC[C@H]1CNC(=O)Cn1cnc2ccc(Br)cc2c1=O 1466063676 CUHIHODQMPDJDA-FZMZJTMJSA-N 457.350 0.993 0 10 JCAE O=C1CO[C@@H]2CCN(C(=O)NCCc3ccc(S(=O)(=O)N4CCCCC4)s3)C[C@H]2N1 1478007796 AOJNVPCSZOWWAI-HZPDHXFCSA-N 456.590 0.764 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCC(N(C)S(=O)(=O)CC)CC2)n1CC(=O)N(C)C 1496848856 GZDDMFYFNJZEMG-UHFFFAOYSA-N 471.628 0.535 0 10 JCAE CCc1nc(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC(O)(C(F)(F)F)CC2)no1 1498302760 BJFXBRNDFOUKKV-NSHDSACASA-N 481.501 0.970 0 10 JCAE CCc1nn(C)c(OC)c1Cn1c(Cc2ccccn2)nnc1N1CCN(C(=O)COC)CC1 1498536106 CHIWYLWHJPFFTG-UHFFFAOYSA-N 468.562 0.912 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCN2CCOCC2)C1 1508192976 HQHSAALJOFZZQO-OALUTQOASA-N 468.624 0.207 0 10 JCAE CC(=O)N1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CC2(CS(C)(=O)=O)CC2)CC1 1508234519 BYSBABGWWGKWNS-NRFANRHFSA-N 469.608 0.812 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCCN(S(C)(=O)=O)CC2)n1Cc1ccc(C[S@](C)=O)cc1 1509668689 AGZQMFWVOZYKPP-YTTGMZPUSA-N 496.659 0.815 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1cccs1 1510128273 ABVBZIJBKNKEGU-HOCLYGCPSA-N 491.661 0.785 0 10 JCAE Cc1nc(S(=O)(=O)N2CCN(c3nnc(C(=O)N4CCCC4)n3C[C@@H](C)N(C)C)CC2)cn1C 1511576783 FAOAUVPNOJOBGO-MRXNPFEDSA-N 493.638 0.017 0 10 JCAE Cc1nn(C)c(C)c1CN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(S(C)(=O)=O)CCC1 1511628784 CJPIPQZWQIPOQT-AWEZNQCLSA-N 487.652 0.842 0 10 JCAE CC[C@H](C)[C@](C)(O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)NC(C)C)CC1 1512690405 FWSHESARLNQXKD-FDDCHVKYSA-N 463.627 0.958 0 10 JCAE 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489.602 0.696 0 10 JCAE CCOC(=O)N(C)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(O)CCOCC2)CC1 1502487154 CTFDCYQXMOQTNR-INIZCTEOSA-N 450.540 0.828 0 10 JCAE CCO[C@]1(c2nnc(N(C)CC(=O)N3CCOCC3)n2Cc2ncccc2N(C)C)CCOC1 1502624389 BSNDQFOPUVWADS-HSZRJFAPSA-N 473.578 0.735 0 10 JCAE CO[C@@]1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)Cc2c(C)nn(C)c2C)CCOC1 1504045859 BJSRZWRPTQOBMN-IFXJQAMLSA-N 455.585 0.681 0 10 JCAE COC[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2ccncc2)C1 1504700818 IFBZYPKUUBFVNA-QZTJIDSGSA-N 450.565 0.721 0 10 JCAE CC(=O)N(C)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(C)(C)N2CCOCC2)CC1 1508175942 GJONEFCFQWONMP-INIZCTEOSA-N 485.655 0.446 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCc2ccc(-n3cccn3)cc2)CC1 1508236568 MWGQPGBQZQDAIG-KRWDZBQOSA-N 486.602 0.985 0 10 JCAE CC(C)N1CCC[C@@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC(C(N)=O)CC2)C1 1510174273 CLNQDQZWEZTRHB-JKSUJKDBSA-N 455.629 0.710 0 10 JCAE CCN1C[C@H](C)N(c2nnc(C(=O)N3CCCC3)n2CCS(=O)(=O)NC(C)C)C[C@H]1C 1515796163 HRWNUUSMCLHDPQ-SJORKVTESA-N 455.629 0.761 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2CCC(=O)NCc2ccccc2)CC1 1516013698 IEQOTEYTKGQXBY-UHFFFAOYSA-N 496.616 0.479 0 10 JCAE CN(C)C(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](N2CCCC2=O)C1 1516963336 CFYNKMCRDYRQOC-CVEARBPZSA-N 452.581 0.250 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CC(=O)NCC2CC2)C1 1517498142 DZQGRNPIZOPUTD-KRWDZBQOSA-N 474.587 0.837 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCO[C@H]3C(C)(C)C)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1=O 1519226048 BGOYYHAAZUEQIM-CDMIOBSGSA-N 499.634 0.041 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCN(CC(=O)N3CCCC3)CC2)n1Cc1ccoc1 1541939692 CDVVMPROGLAEMQ-KRWDZBQOSA-N 479.607 0.664 0 10 JCAE Cc1n[nH]cc1CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1542053717 BFULFEZKKZKUJM-CVEARBPZSA-N 456.594 0.468 0 10 JCAE Cc1ccc(OCc2nnc(N3CCN4C(=O)NC[C@@H]4C3)n2CCS(=O)(=O)N(C)C)cc1C 1542481386 GSLDEPDUVMLKFY-QGZVFWFLSA-N 477.591 0.579 0 10 JCAE O=C(c1ccc(CN2CCOCC2)o1)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1 1542965063 DSZJWJGBRNCZNT-SFHVURJKSA-N 455.577 0.463 0 10 JCAE CCCNC(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCCN(CC(=O)N2CCCC2)CC1 1547240848 BPXCTIQEMGXNBC-SFHVURJKSA-N 474.610 0.280 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(CN3CCCC3=O)n2C[C@@](C)(O)c2ccco2)C1 1547786127 DABYCZVPSOBUDN-FOIQADDNSA-N 466.564 0.419 0 10 JCAE CCO[C@@]1(c2nnc(N(C)CC(=O)N3CCOCC3)n2C[C@]2(O)CCSC2)CCOC1 1547856365 DHTOWAOTFLVYFS-UXHICEINSA-N 455.581 0.093 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(=O)COC)CC3)n2C[C@]2(OC)CCOC2)CCOC1 1547911427 AQLCIIRZRYUBSA-RTWAWAEBSA-N 453.540 0.031 0 10 JCAE CN1CCN(c2nnc(CNC(=O)c3cccs3)n2C[C@@H]2CCCCS2(=O)=O)CC1=O 1554363203 FJZRLTTXYMPCRP-AWEZNQCLSA-N 466.589 0.515 0 10 JCAE CS(=O)(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCSC2)C1 1555796291 CEIFDNKJSHIOTN-BZUAXINKSA-N 493.677 0.378 0 10 JCAE CS(=O)(=O)[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCSC2)C1 1555796293 CEIFDNKJSHIOTN-XHSDSOJGSA-N 493.677 0.378 0 10 JCAE CS(=O)(=O)N=S1(=O)CCN(C(=O)CCNS(=O)(=O)c2cccc(Cl)c2)CC1 1556761556 DKLRRKNJNCVAJQ-UHFFFAOYSA-N 457.983 0.278 0 10 JCAE C[C@@H](NS(=O)(=O)c1cccs1)C(=O)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1 1558914146 FMKATDMKOBURAG-CYBMUJFWSA-N 456.590 0.377 0 10 JCAE COC(=O)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1)Oc1ccc(F)cc1 1567109763 CYCGYKIQUFKPRB-MRXNPFEDSA-N 456.448 0.790 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCNS(=O)(=O)c2ccc(C)s2)CC1 1596204157 DZYXJXOESVXYGI-OAHLLOKOSA-N 481.604 0.246 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2Cc2ccc(C)n(C)c2=O)CCO1 1596624033 AXADTAHJEDDKPT-SFHVURJKSA-N 480.529 0.322 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H](CN3CCOCC3)C2)n1CCN1CCOC[C@@H]1C 1608529364 GSFXWIHZOLLIRQ-VQTJNVASSA-N 463.627 0.686 0 10 JCAE CC(C)NC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC(C)(C)C1 1609824195 FLINABJSAIVJLO-OAHLLOKOSA-N 458.585 0.141 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)c1nccs1 1609983750 HQIVQOVWCUTGPA-HUUCEWRRSA-N 485.636 0.832 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@@H](CN3CCOCC3)C2)n1C[C@H](C)CN1CCOCC1 1611618738 BWGFUBFYSLRAHX-UXHICEINSA-N 463.627 0.543 0 10 JCAE C[C@@H]1C(=O)NCCOc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCCCC2)CCC(=O)N1C 1615136141 INMRUBJLVOLHLR-QUCCMNQESA-N 487.601 0.523 0 10 JCAE Nc1nc(CCC(=O)N2C[C@@H]3OCc4cn(nn4)CCOc4cccnc4C(=O)N[C@@H]3C2)cs1 1615707784 MIHRBESIRHTJOX-WBVHZDCISA-N 484.542 0.263 0 10 JCAE CCN1CCN(CCCn2c(C(=O)NC(C)C)nnc2N2CCC3(CC2)CNC(=O)C3)CC1 1615887400 GGTRQWDSXWROIK-UHFFFAOYSA-N 460.627 0.550 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@H](S(C)(=O)=O)C3)n2C[C@@H]2CCCN2CCCO)CCOC1 1616232823 GKVJWTTUZNSTPV-CNNODRBYSA-N 485.651 0.790 0 10 JCAE CCOCc1nnc(N2CCN(c3cnn(C)c3)CC2)n1Cc1cccc(OCC(N)=O)c1 1616916601 ALMMLLWTGUQHTN-UHFFFAOYSA-N 454.535 0.787 0 10 JCAE CN(C)C1(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCC[C@H](CN(C)S(C)(=O)=O)C2)CCOCC1 1617651423 DWBCYPXCGBDOQM-MSOLQXFVSA-N 497.666 0.448 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc(Cc2cccnc2)n1CCS(=O)(=O)N1CCSCC1 1618554886 GQZCNWDNGIRSES-INIZCTEOSA-N 481.648 0.461 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2Cc2ccc(N(C)C)nc2)CCO1 1618682941 ATFRPYOKGUZFRJ-INIZCTEOSA-N 465.518 0.386 0 10 JCAE COC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](C(C)C)N2CCOCC2)C1 1618854718 CJHCZGQJZABBGL-GUDVDZBRSA-N 483.635 0.926 0 10 JCAE COCC(=O)NC1CCN(c2nnc(CN3CCCC3=O)n2CCCN2C[C@H](C)O[C@@H](C)C2)CC1 1619556137 CMQUTEXXUZWJAR-OALUTQOASA-N 491.637 0.631 0 10 JCAE COCCC(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC2(CC1)CNC(=O)C2 1619762608 BOVOYHPQBSPPTC-KRWDZBQOSA-N 498.650 0.780 0 10 JCAE CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCc2nn(C)c(=O)cc2C1 1620701591 BAQRWPLZYORXBU-MRXNPFEDSA-N 454.549 0.904 0 10 JCAE Cc1nc(S(=O)(=O)N[C@H](CS(=O)(=O)N(C)C)C(F)(F)F)c(Br)n1C 1622123137 FWCARDQJPDYNCT-SSDOTTSWSA-N 457.294 0.592 0 10 JCAE CC(=O)N1C[C@@H]2CCC[C@H](NC(=O)[C@@H]3CCCC[C@@H]3C(=O)N[C@@H]3CCS(=O)(=O)C3)[C@H]2C1 1629128672 YPIWVHMZJXGVJS-ROMHJBHXSA-N 453.605 0.859 0 10 JCAE Cc1cc(S(=O)(=O)CCO)ccc1NC(=O)CCN1CCN(C(=O)[C@H]2CCCO2)CC1 1635367266 GGTANLFIRHZJEM-LJQANCHMSA-N 453.561 0.413 0 10 JCAE COc1ccc(C(=O)Nc2ccc3c(=O)n(C)c(=O)n(C)c3c2)cc1S(=O)(=O)NC1CC1 1638858031 DWHJFTPCBKGSFT-UHFFFAOYSA-N 458.496 0.939 0 10 JCAE COC(=O)[C@H](COC(C)C)N(C)CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 1642280828 CEIVZCDQSWVZPA-IBGZPJMESA-N 455.577 0.559 0 10 JCAE CO[C@@H]1C[C@H](C(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@H]32)N(C(=O)OCc2ccccc2)C1 1642373251 IFDZKISWMYCWPZ-NCXUSEDFSA-N 452.529 0.827 0 10 JCAE Cc1ccc(N(C(=O)CN2CCC[C@H](NS(C)(=O)=O)C2)[C@H]2C=CS(=O)(=O)C2)cc1C 1647909430 HBBXYZJOSHSRRH-HKUYNNGSSA-N 455.602 0.961 0 10 JCAE Cc1ccc(S(=O)(=O)N=S2(=O)CCN(C[C@](O)(C(N)=O)c3ccccc3)CC2)cc1 1654625074 FSXFQHVELNLREK-HXUWFJFHSA-N 451.570 0.840 0 10 JCAE O=C(CCNS(=O)(=O)Cc1ccc(Br)c(F)c1)N[C@H]1CCS(=O)(=O)C1 1660766732 DALVZQIRBBURRQ-NSHDSACASA-N 457.343 0.701 0 10 JCAE CCc1nn(C)c(OC)c1CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1663087042 DUCLSAFBONSDSP-UHFFFAOYSA-N 458.562 0.491 0 10 JCAE O=S(=O)(NCCN1CCC2(C1)OCCO2)c1cccc(S(=O)(=O)N2CCCCC2)c1 1664356283 AUSZSOXUHGORHX-UHFFFAOYSA-N 459.590 0.588 0 10 JCAE COCCC(=O)N1CCC(NC(=O)Nc2cnn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c2)CC1 1669081458 HWKMMVQMAJUUBU-HZPDHXFCSA-N 450.540 0.668 0 10 JCAE O=C(NCCS(=O)(=O)NC[C@@H]1CCCCO1)NC[C@H](c1ccccc1)N1CCOCC1 1676201974 CVJHWSVYSAWJSW-VQTJNVASSA-N 454.593 0.848 0 10 JCAE COCCN1CC[C@@H](NC(=O)N2CCC[C@@H](N3CCN(C(=O)OC(C)(C)C)CC3=O)C2)C1 1679295361 GPYATFPSJJKKKX-QZTJIDSGSA-N 453.584 0.960 0 10 JCAE CC(=O)NC1CCC(N(C)c2nnc(-c3cnccn3)n2CCS(=O)(=O)N(C)C)CC1 1690891731 BHVHOFBGQURKQD-UHFFFAOYSA-N 450.569 0.510 0 10 JCAE CC(C)(C)C(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCC(=O)NC2CC2)CC1 1691026486 FNFVPJDMGBBEBC-MRXNPFEDSA-N 480.635 0.934 0 10 JCAE CC(C)(C)C(=O)NCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2ncc(F)cn2)CC1 1691034063 DELQDMRFAQHJKQ-HNNXBMFYSA-N 459.530 0.647 0 10 JCAE CC(C)CN1CCN(c2nnc(C(=O)N3CCCC3)n2CCN2CCOC[C@H]2C)[C@@H](C)C1=O 1692417767 BEBXVIWAJUASCP-MOPGFXCFSA-N 461.611 0.928 0 10 JCAE CC(C)N1CCC(O)(Cn2c(CN3CCCC3=O)nnc2N2CC[C@@H](S(C)(=O)=O)C2)CC1 1692485718 CEJBJNYXJMNURR-QGZVFWFLSA-N 468.624 0.259 0 10 JCAE CC(C)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)CN(C)C)CC1 1692493118 HFFVQJZYJYBZIE-SFHVURJKSA-N 471.672 0.729 0 10 JCAE CC(C)N(C)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1692789943 BJZBYWIBWWNASQ-DLBZAZTESA-N 471.628 0.056 0 10 JCAE C[C@@](O)(Cn1c(CN2CCCC2=O)nnc1N1CCCN(S(C)(=O)=O)CC1)c1ccsc1 1692807932 GAUYTKXZXPBODQ-HXUWFJFHSA-N 482.632 0.841 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCC[C@H](C)C2)CC1 1693682187 FPNKHCXCMGKLST-PMACEKPBSA-N 495.694 0.559 0 10 JCAE CCC(O)(CC)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1694418644 BQWIYTUVDJUIEK-GOSISDBHSA-N 482.651 0.476 0 10 JCAE CCN1CCN(C[C@@H](C)Cn2c(C(C)C)nnc2N2CCN(C(=O)CN3CCOCC3)CC2)CC1 1695893349 CNMFIQXVNKOSGL-JOCHJYFZSA-N 490.697 0.656 0 10 JCAE CCOC(=O)N1CCN(c2nnc(COc3cccc(C)c3)n2CCNS(C)(=O)=O)CC1 1695966134 IBZGQVBVZSMVBT-UHFFFAOYSA-N 466.564 0.993 0 10 JCAE 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COC(=O)CNC(=O)CCNC(=O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)O)C2=O 1868025823 YVOSTRIQAADZBQ-GOSISDBHSA-N 481.461 0.388 0 10 JCAE CC[C@@](C)(NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O)C(=O)N1CCN(C)CC1 1868606663 BTLJPACFXKLYNO-XMMPIXPASA-N 457.575 0.907 0 10 JCAE COc1ccc(CN2CCN(C(=O)[C@@H](C)NC(=O)CCNC(C)=O)CC2)c(OC)c1OC 1868732636 OENCKDSFGBDEFK-OAHLLOKOSA-N 450.536 0.388 0 10 JCAE CSCC[C@H](NC(=O)C1CCN(C(=O)C(F)(F)F)CC1)C(=O)N1CCN(C(C)=O)CC1 1869066077 UPCIKAIGYJGWFH-HNNXBMFYSA-N 466.526 0.716 0 10 JCAE C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)NCC(=O)N3CCO[C@@H](c4cccnc4)C3)cc2C1=O 1869530062 NMMKAPYJWJWXDH-FZKQIMNGSA-N 466.450 0.481 0 10 JCAE O=C(Nc1nc(N2CCOCC2)nn1[C@@H]1CCS(=O)(=O)C1)[C@H]1CC(=O)N(Cc2ccccc2)C1 1869952968 TZULXDGGTMPVLH-ZWKOTPCHSA-N 488.570 0.462 0 10 JCAE O=C(N=c1nc(N(CCO)Cc2ccccc2)[nH]n1[C@H]1CCS(=O)(=O)C1)c1ccncc1 1869980922 UPXFUOWGENBYGF-SFHVURJKSA-N 456.528 0.706 0 10 JCAE COCCOC(=O)COc1cn(CCCN2CCCC2=O)c(CN2CCOCC2)cc1=O 1870475777 PBQPQSDAATZARX-UHFFFAOYSA-N 451.520 0.261 0 10 JCAE COCCN(CCOC)Cc1cc(=O)c(OCC(=O)N2CCC(C)CC2)cn1C[C@@H](C)O 1870495797 IIUOGRAEYKQSAV-LJQANCHMSA-N 453.580 0.961 0 10 JCAE O=C(COc1cn(CCN2C(=O)CSC2=O)c(CN2CC(O)C2)cc1=O)Nc1ccccn1 1870502611 NMXXYSVLSRPFHU-UHFFFAOYSA-N 473.511 0.133 0 10 JCAE CC[C@@H](C)NC(=O)COc1cn(C[C@H](C)O)c(CN2CCN(c3ncccn3)CC2)cc1=O 1870529998 XHQJKMJOVNVMKJ-MSOLQXFVSA-N 458.563 0.635 0 10 JCAE C[C@H]1CN(Cc2cc(=O)c(OCC(=O)N3CCOCC3)cn2CCCCCO)C[C@@H](C)O1 1870583908 NZKLWWSFQTVBAG-KDURUIRLSA-N 451.564 0.858 0 10 JCAE COC(=O)c1ccccc1NC(=O)COc1cn(C[C@H](C)O)c(CN2CCN(C)CC2)cc1=O 1870742293 YNPMPNPUOXELLM-KRWDZBQOSA-N 472.542 0.781 0 10 JCAE COCCNC(=O)COc1cn(CCNC(C)=O)c(CNc2ccc(N(C)C)cc2)cc1=O 1870968957 BUUNEWPNRDHCPQ-UHFFFAOYSA-N 459.547 0.804 0 10 JCAE CN(C)C1CCN(c2nc(=NCCCn3ccnc3)[nH]c(=NCCCn3ccnc3)[nH]2)CC1 1871467873 MEYQUUBPXSLTIC-UHFFFAOYSA-N 453.599 0.643 0 10 JCAE CN(C)CCN=c1nc(N2CCN(c3ncccn3)CC2)[nH]c(=Nc2ccc3nc[nH]c3c2)[nH]1 1871626758 VXEALJNCQRZLNX-UHFFFAOYSA-N 460.550 0.425 0 10 JCAE C[C@@H]1CCCN(c2nc(=NCCOCCO)[nH]c(=Nc3ccc4c(c3)C(=O)N(C)C4=O)[nH]2)C1 1871632528 IXKPYPOVJINCFH-CQSZACIVSA-N 455.519 0.342 0 10 JCAE C[C@H]1CN(c2nc(=NCCOCCO)nc(Nc3ccc(N4CCN(C)CC4)cc3)[nH]2)C[C@@H](C)O1 1871657426 UDMJDRTULXEQCC-KDURUIRLSA-N 486.621 0.823 0 10 JCAE O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2nc(O)oc2c1 1872598859 KHVIESTXHMJNLN-LJQANCHMSA-N 474.539 0.871 0 10 JCAE O=C(COc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1)Nc1ccc2c(c1)OCO2 1872722579 LQHBZTKRDYPMLB-UHFFFAOYSA-N 463.512 0.731 0 10 JCAE O=C(NCCN1C(=O)CSC1=O)C1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccncc3)C2)CC1 1872923035 ZTTDPFKVOCTGCN-KRWDZBQOSA-N 473.555 0.480 0 10 JCAE CCN(CC)CCCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)CC1 1872948924 OQKBCUVKPRTNFX-UXHICEINSA-N 484.663 0.499 0 10 JCAE CN(C)CCN1C[C@@H](C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)CC2)CC1=O 1872990209 ACLDYYDRHYFESI-ROUUACIJSA-N 473.549 0.260 0 10 JCAE NS(=O)(=O)c1ccc(CN2C[C@H](C(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC2=O)cc1 1873000962 YRDLMDANRGETMP-OKZBNKHCSA-N 470.551 0.490 0 10 JCAE CN(C)CCNC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N(C[C@H](c3ccccc3)N3CCCC3)C2)CC1 1873016257 LSIALEULIGDVGA-BJKOFHAPSA-N 498.672 0.494 0 10 JCAE Cn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c(N3CCN(c4ncccn4)CC3)ncnc21 1873548201 WRTHDNZKBZXQLU-UHFFFAOYSA-N 485.556 0.837 0 10 JCAE O=C(O)CN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2C1=O 1873698206 DSZIWWUJTDQBLG-UHFFFAOYSA-N 473.463 0.640 0 10 JCAE COC(=O)c1ccc(C(=O)OC)c(NC(=O)CNC(=O)N2CCN(c3ncccn3)CC2)c1 1874168580 GZAYWRJAGKGFKI-UHFFFAOYSA-N 456.459 0.520 0 10 JCAE C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N1C(=O)c2nccnc2C1=O 1874187306 ZSMMPOJJZORDHH-NSHDSACASA-N 453.440 0.691 0 10 JCAE CCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N1CCN(c2ccc(N3CCN(C)CC3)nn2)CC1 1889565239 RGBNZUZOUACIOS-SFHVURJKSA-N 484.630 0.733 0 10 JCAE CC(C)(C)OC(=O)N[C@]1(C(=O)N2CC[C@@](O)(C(=O)O)[C@@H](O)C2)CCN(Cc2ccccc2)C1 1890383325 JBTCCTKUTDWDBN-IMRHEYAYSA-N 463.531 0.565 0 10 JCAE Cc1c(S(=O)(=O)NC[C@@H]2CN(c3c(F)c(F)c(F)c(F)c3F)C(=O)O2)c(=O)n(C)c(=O)n1C 1890904537 XAGUQURTJMIPMK-SSDOTTSWSA-N 498.386 0.392 0 10 JCAE COCCCn1c(C(=O)NCc2nnnn2-c2ccc(F)cc2)cc2c(=O)n(C)c(=O)n(C)c21 1890916354 ITMRVQHFHCJUPC-UHFFFAOYSA-N 470.465 0.120 0 10 JCAE Cn1cc(S(=O)(=O)N2CCN(c3ccc(-c4cccc(F)c4)nn3)CC2)c(=O)n(C)c1=O 1891414266 VCHGQGFVDGDXCS-UHFFFAOYSA-N 460.491 0.191 0 10 JCAE O=C([C@H]1CN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)CCO1)N1CCC(F)(F)CC1 1891769925 XRBPRRXRYPXHTE-MRXNPFEDSA-N 471.482 0.987 0 10 JCAE Cn1c(=O)c2cc(S(=O)(=O)N3CC[C@H](S(=O)(=O)c4ccccc4)C3)ccc2n(C)c1=O 1892054614 JTCXVRVNQBQOTM-INIZCTEOSA-N 463.537 0.474 0 10 JCAE CN1CCNC[C@H]1C(=O)Nc1c(I)ncnc1I 2057387873 VUQOWCXTTDZDDI-LURJTMIESA-N 473.056 0.528 0 10 JCAE CC(C)(C)OC(=O)NCCN(CC(=O)N[C@H](C(=O)O)C1CS(=O)(=O)C1)Cc1ccccc1 2076854442 LSHRUYRIJAQUHJ-SFHVURJKSA-N 469.560 0.627 0 10 JCAE COC1(CCNC(=O)OC(C)(C)C)CN(C(=O)[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C1 2080683398 SXIVZLJMKIZEIY-QLFBSQMISA-N 459.540 0.470 0 10 JCAE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc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c2ccccc2C1=O)CS(=O)(=O)N1C[C@H](S(N)(=O)=O)CC1(C)C 2239460793 BNHSJGREELSEBL-CYBMUJFWSA-N 457.574 0.780 0 10 JCAE CN(Cc1nn(C)nc1Br)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2270542333 PYRCEQFJKAVSTN-ZDUSSCGKSA-N 490.336 0.719 0 10 JCAE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H](C(=O)O)[C@@H](O)C(F)(F)F 2280032316 YRDIBYZVRQFALW-VXGBXAGGSA-N 452.407 0.605 0 10 JCAE NC(=O)[C@H]1C[C@H](NC(=O)C(F)(F)F)CN(C(=O)c2ccc(I)c(N)c2)C1 2296087720 PKYJMBFSWXKCGQ-IUCAKERBSA-N 484.216 0.868 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)[C@H]2COC[C@@H]12 2311668052 OQHNGRVTPFRXJW-KARBZBNUSA-N 457.524 0.078 0 10 JCAE COCCN(CCOC)C(=O)[C@@H](C)NC(=O)C=C(C)c1cccc(S(=O)(=O)N(C)C)c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n1/c(=N\C(=O)[C@H]2CCCN2S(C)(=O)=O)sc2cc(S(C)(=O)=O)ccc21 101594412 ONXVNZNEHRIFQD-IAFNSTAXSA-N 461.587 0.604 0 10 JCAE 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DCYYCELRHIXTEB-UHFFFAOYSA-N 453.380 0.906 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)[C@H]2C)n1CCS(=O)(=O)c1ccccc1 1611704746 HVFHCUZZQBAHOY-LSDHHAIUSA-N 484.604 0.029 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)OC[C@@H]3C2)n1CC1(C(=O)N(C)C)CCCC1 1611710724 DOUCZWSQGDVVRF-GJZGRUSLSA-N 483.595 0.178 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCS(=O)CC2)n1Cc1ccccc1CN1CC[C@H](O)C1 1611715180 BAUYIRMXZOVFFG-APWZRJJASA-N 496.659 0.072 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2([S@](C)=O)CC2)CC(C)(C)O1 1612949839 CXLGICALAGULSP-PWUJBNGKSA-N 475.637 0.526 0 10 JCAE C[C@@H]1OCC[C@@]1(O)Cn1c(Cc2ccccn2)nnc1N1CCCN(S(C)(=O)=O)CC1 1613027652 AGFMMOQLQSEMPF-OXJNMPFZSA-N 450.565 0.276 0 10 JCAE CN1[C@H]2CCN(Cc3nc4ccccc4n3C)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCOCC1 1614389286 YUGIDVJZANTPKM-DHJUGAMNSA-N 454.575 0.585 0 10 JCAE CCC[C@@H](Cn1c(-c2cnccn2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1)OC 1614403899 DMEOEJHWELEBTD-SFHVURJKSA-N 458.567 0.531 0 10 JCAE CCS(=O)(=O)NC1CCN(c2nnc(Cc3ccccc3OC)n2Cc2nncn2C)CC1 1617362163 GSYLYNWWSDRWRI-UHFFFAOYSA-N 474.591 0.962 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H]3COc4ccccc4O3)n2CCNC(=O)C(C)C)CCO1 1618700159 FZZXRVOWBOKKCA-ZWKOTPCHSA-N 458.519 0.514 0 10 JCAE COC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2CCN(CCN(C)C)CC2)CC1 1618861829 CRFXCGCAMMOUCR-QGZVFWFLSA-N 499.682 0.551 0 10 JCAE COc1cccc(-c2nnc(N3CCC4(CC3)COC(=O)N4)n2CCNS(C)(=O)=O)c1 1619347534 AESJKGABOUOUQG-UHFFFAOYSA-N 450.521 0.582 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCC=CO2)C1 1619883755 FXAIDSWRSUGHRM-MOPGFXCFSA-N 496.634 0.970 0 10 JCAE CSC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC(=O)N(C)C[C@@H]2C)CC1 1620222872 HNQNXOKSGIKRKH-UONOGXRCSA-N 458.610 0.174 0 10 JCAE CN(C)C(=O)CN1CCN(S(=O)(=O)c2cc(C(N)=O)c(F)cc2Br)CC1 1621604518 FLDVAGNJGQHTLZ-UHFFFAOYSA-N 451.318 0.082 0 10 JCAE CN(C)CCN(C(=O)c1ccc(-n2cc(Br)cn2)nn1)[C@@H]1CCS(=O)(=O)C1 1630639841 CNBWUYZDMZIFEB-CYBMUJFWSA-N 457.354 0.616 0 10 JCAE NC(=O)COc1cccc(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)c1 1634753241 IBNLUNGXIZOPIW-QAPCUYQASA-N 451.476 0.130 0 10 JCAE CCN(CC)C(=O)N1CCN(C(=O)NC2CN(S(=O)(=O)c3ccc(OC)cc3)C2)CC1 1635067191 DRPIYZTWIOBRPG-UHFFFAOYSA-N 453.565 0.857 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(C(=O)N[C@H]2CCCN(C(=O)N3CCCC3)C2)CC1 1635166846 AUMLJSHGFUCILH-SFHVURJKSA-N 459.613 0.749 0 10 JCAE COc1ccc(-c2cc(C(=O)N3CCN([C@@H]4CS(=O)(=O)C[C@H]4O)CC3)n[nH]2)c(OC)c1 1654258702 BDASLKPNAIUOFQ-QZTJIDSGSA-N 450.517 0.010 0 10 JCAE CNC(=O)[C@@H](NC(=O)CN1CCN(c2ccc(S(=O)(=O)NC)cc2)CC1)c1ccccc1 1654661339 CCLJVVWZGXZHTE-NRFANRHFSA-N 459.572 0.320 0 10 JCAE O=C(NCCC(=O)N1CCN(c2ccccn2)CC1)N[C@@H]1CCCN(CC(F)(F)F)C1=O 1667718647 DBMJXMRTKKSNKU-OAHLLOKOSA-N 456.469 0.973 0 10 JCAE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(C(=O)NCCc3cscn3)C2)CC1 1685490307 AWTRJBUJGOBXLP-UHFFFAOYSA-N 459.594 0.962 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@@H](CN3CCOCC3)C2)n1CC1(S(C)(=O)=O)CCC1 1692514553 CAWPKJLRJGWLJC-KRWDZBQOSA-N 468.624 0.542 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN3C(=O)N(C)C[C@@H]3C2)n1CCN(C)C(=O)OC(C)(C)C 1692536680 BJYKLPPHOSPCAG-OAHLLOKOSA-N 464.571 0.839 0 10 JCAE CC(C)OCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)C(C)(C)C)CC1 1692617697 AIFSLKVVLZQDDT-KRWDZBQOSA-N 486.639 0.731 0 10 JCAE C[C@@H](Cn1c(-c2ccc3c(c2)OCCO3)nnc1N(C)CCNS(C)(=O)=O)N1CCOCC1 1692697409 GVNWMEVUVLDTHM-INIZCTEOSA-N 480.591 0.422 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](S(C)(=O)=O)C2)n1Cc1ccc(-n2cccn2)cc1 1692779144 FZGANYKLKDNIIV-MAUKXSAKSA-N 493.615 0.746 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(N(C)S(C)(=O)=O)CC2)n1Cc1ccc(F)cc1 1692780358 FBGXYEKVWZNWON-CQSZACIVSA-N 488.611 0.936 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(F)(F)F)CC2)n1C[C@H]1CCCN1CCCO 1692805245 CJKLUYYGAOADPQ-JKSUJKDBSA-N 497.588 0.419 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc(CN3CCCC3=O)n2C[C@@]2(O)CCSC2)CC1 1694221477 BDZVOHSLHYWIDJ-JTSKRJEESA-N 479.651 0.305 0 10 JCAE CCC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNS(=O)(=O)CC)CC1 1694904097 AVQPDQRUHSHXFA-INIZCTEOSA-N 478.641 0.177 0 10 JCAE CCN1CCN(C[C@@H](C)Cn2c(-c3ccccn3)nnc2N2CCN(CCOC)C(=O)C2)CC1 1695897346 HWKMEHHCSIENMX-HXUWFJFHSA-N 470.622 0.909 0 10 JCAE CN(c1nnc(CNC(=O)c2cccs2)n1CC1([S@@](C)=O)CC1)[C@@H]1CCS(=O)(=O)C1 1696646422 DYYHAXLUIFXONR-JYCIKRDWSA-N 471.630 0.804 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccc3c(c2)OCCO3)nnc1N(CCS(C)(=O)=O)C1CC1 1697022757 CIFUCIWQRQQANO-UHFFFAOYSA-N 485.588 0.279 0 10 JCAE COc1ccccc1OCc1nnc(N2CCN3C(=O)N(C)C[C@@H]3C2)n1CC(=O)NCC(F)F 1697617476 BMKYIPAVACOQKR-CQSZACIVSA-N 479.488 0.803 0 10 JCAE COCCN1CCN(c2nnc(-c3ccccn3)n2C[C@H]2CCCN2S(C)(=O)=O)C[C@@H]1C 1698088257 FXHFAVNJCPVMRQ-ZWKOTPCHSA-N 463.608 0.921 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(CC(C)C)n3C[C@]3(O)CCS(=O)(=O)C3)C[C@H]2C)CC1 1705983048 QTQKTSIFVLUZCA-KKLQWCBXSA-N 496.678 0.405 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CCCOC3)n2CCS(=O)(=O)N2CCSCC2)[C@H](C)C1 1705994757 SPSWMPFYBSJFHK-SJLPKXTDSA-N 486.664 0.608 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1Cc1ncccc1N(C)C 1706618651 BXHINMAGJARTAN-LJQANCHMSA-N 470.578 0.753 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1ccc(F)c(F)c1 1708150266 CSMKPNPPFZGWFV-KBXCAEBGSA-N 498.556 0.799 0 10 JCAE C[C@@H]1OCC[C@@]1(O)Cn1c(C(=O)N2CCCC2)nnc1N1CCC(C(=O)NCC(F)(F)F)CC1 1708275362 CBENQOKEMBNAMO-VBKZILBWSA-N 488.511 0.949 0 10 JCAE CCn1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N[C@@H]3CCCC[C@H]32)cn1 1710183812 HTOQXDUPFMSLFM-NUEKZKHPSA-N 450.569 0.400 0 10 JCAE CCOc1cccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)NC[C@@H]3C2)c1 1710549109 HSISFRMXHYYOEE-GOEBONIOSA-N 463.564 0.549 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(F)(F)F)C1 1711343881 FYGNVWXHZHINGG-VXGBXAGGSA-N 454.475 0.136 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@@H](c2ccsc2)N(C)C)CCO1 1711356468 HIICNNNAGCMCPD-DLBZAZTESA-N 461.592 0.830 0 10 JCAE CO[C@H]1COCC[C@H]1Cn1c(-c2cnccn2)nnc1N1CCCN(S(C)(=O)=O)CC1 1712098092 GKBDLBUEVZIHNJ-RDJZCZTQSA-N 451.553 0.258 0 10 JCAE COCCN1CCN(c2nnc(-c3cccc(OC(F)F)c3)n2CCS(C)(=O)=O)CC1=O 1712477812 FBXKUAUMKGVIBH-UHFFFAOYSA-N 473.502 0.886 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H]4CCCOC4)n3CCOCCN(C)C)C[C@H]2C)CC1 1722798879 NKFSGXATYHDEQR-BAGYTPMASA-N 477.654 0.739 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCC2(O)CCC2)CC1 1723732571 HEVOCTBCZDCTJF-QGZVFWFLSA-N 484.623 0.411 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)OC(C)(C)C)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1729063029 FLXCWFQULQLAEY-IBGZPJMESA-N 459.569 0.421 0 10 JCAE CN(c1nnc([C@H]2CCC(=O)N2)n1CCC1CCOCC1)C1CCN(S(C)(=O)=O)CC1 1729357352 GZFLWWAEXIHLDK-QGZVFWFLSA-N 454.597 0.906 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCOC[C@@H]2CCOC2)CC1 1741041624 IMNOKHQOCDMVLF-RDJZCZTQSA-N 458.585 0.000 0 10 JCAE Cc1ccc(C)c(OCc2nnc(N(C)CC(=O)N3CCOCC3)n2Cc2ncn(C)n2)c1 1742162345 ANIPHNZVDZOWJH-UHFFFAOYSA-N 454.535 0.946 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2CC(F)(F)C2)CC1 1743905926 GWWZGWMRUZLUJD-HUUCEWRRSA-N 491.609 0.970 0 10 JCAE CCCS(=O)(=O)NC1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2cc(C)nn2C)CC1 1745855336 HOKNRVPASXIVDL-KRWDZBQOSA-N 464.596 0.618 0 10 JCAE CCN1CCCC[C@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)=O)CC1 1746419668 HCQQIDOGKVWGNR-RBUKOAKNSA-N 483.639 0.154 0 10 JCAE CCO[C@]1(c2nnc(N3C[C@@H](C)N(CC)C[C@@H]3C)n2CC(=O)N2CCOCC2)CCOC1 1746672175 FNYAWBRIYCCEAW-KGVIQGDOSA-N 450.584 0.708 0 10 JCAE CCO[C@@]1(c2nnc(N3CCO[C@H](COC(C)C)C3)n2CCN2CCN(C(C)=O)CC2)CCOC1 1746736180 DIOCEKUTHIBSAV-URXFXBBRSA-N 494.637 0.725 0 10 JCAE CCOc1ccccc1N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCOC)CC1 1746872125 BXNBXUPLGMLAKM-FQEVSTJZSA-N 494.618 0.983 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc([C@@H]2CCO[C@H]2C(C)(C)C)n1CC1(O)CCS(=O)(=O)CC1 1748125691 AMBIZYNTJILFRT-BRWVUGGUSA-N 485.651 0.955 0 10 JCAE CNC(=O)CCn1c(COc2cc(C)ccc2C)nnc1N1CCN(S(C)(=O)=O)CC1 1748278182 GITSEFNKDDKREH-UHFFFAOYSA-N 450.565 0.692 0 10 JCAE CC(=O)NC[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCC[C@@H](O)C2)C1 1749973377 HSKZCZPBVPKUOV-LEUOFYLZSA-N 456.613 0.792 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)N(C)C2CCCCC2)CCO1 1750012158 GNTFGSOYRVSJOW-YJBOKZPZSA-N 499.638 0.021 0 10 JCAE O=C(Cn1c(Cc2cccnc2)nnc1N1CCN(C(=O)CN2CCCC2)CC1)NCC(F)(F)F 1750407636 BOOKYFHWXVEJME-UHFFFAOYSA-N 494.522 0.687 0 10 JCAE CC(C)NC(=O)c1nnc(N2C[C@H](C)O[C@H](C(F)(F)F)C2)n1CCS(=O)(=O)N(C)C 1750923101 FNFHXOAYDXQNFP-RYUDHWBXSA-N 456.491 0.464 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)N(C)C2CCCCC2)C1 1760637419 GFQONCCJOSOUOR-WBVHZDCISA-N 483.639 0.784 0 10 JCAE C[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1)c1ccccc1 1761413374 DLHYWLGFFWMTPK-SJLPKXTDSA-N 462.576 0.741 0 10 JCAE CC[C@@H](C)c1nnc(N2CCN(C(=O)N3CCOCC3)CC2)n1C[C@H]1CCCN1S(C)(=O)=O 1761856630 GTTYSDJPSPQOFD-QZTJIDSGSA-N 483.639 0.790 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@]2(OC)CCOC2)CC1 1763952329 AWCAGIGBGJKWQF-NJNPRVFISA-N 498.650 0.022 0 10 JCAE CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCO[C@@H](C)C1)[C@@H]1CCS(=O)(=O)C1 1764740877 CUVIPMAUYKEUOJ-CAOSSQGBSA-N 463.626 0.717 0 10 JCAE CCc1nnc(N2CCN(CC(=O)NC3CCC(C)CC3)CC2)n1CCN1CCN(C(C)=O)CC1 1764924154 HJGJVQFEUOAMPJ-UHFFFAOYSA-N 488.681 0.822 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(Cc3ccccc3OC)n2C[C@]2(O)CCN(C)C2)CC1 1764983225 FRQYBOXAHNSXHT-SANMLTNESA-N 499.660 0.935 0 10 JCAE CCN(CCCn1c(C2CC2)nnc1N1CCN(C(=O)CN2CCCC2)CC1)S(C)(=O)=O 1765214616 FFOAUCCPFJHOAP-UHFFFAOYSA-N 467.640 0.572 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@H](N4CCCC4)C3)n2CCS(=O)(=O)N(C)C)CCOC1 1765896128 HMWYEGXLVQEGHS-GHTZIAJQSA-N 470.640 0.886 0 10 JCAE CCCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](N1CCOCC1)C(F)(F)F 1765929962 BPCWZZLAAMBUIR-CABCVRRESA-N 484.545 0.720 0 10 JCAE CCOC1CC(O)(Cn2c(C(=O)NC(C)C)nnc2N2CCC[C@H](CN(C)S(C)(=O)=O)C2)C1 1766144126 HBWFVTXFSVXCMA-ZGGTZUKQSA-N 486.639 0.454 0 10 JCAE CNC(=O)c1cccc(Cn2c(CNC(=O)c3cccs3)nnc2N2CCN(C)C(=O)C2)c1 1767643301 BCXNAIGJRDSFOR-UHFFFAOYSA-N 467.555 0.956 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CC[C@@H](CNC(=O)OC(C)(C)C)C1 1767849105 FHWXJLUWXWUOJT-AWEZNQCLSA-N 468.584 0.579 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cccc(C(F)(F)F)n2)CCO1 1769236798 CABFFHVOCKZHAW-AAEUAGOBSA-N 491.496 0.302 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCc2ccccc2OC(F)F)CCO1 1769249607 BDJBKWCHUMLYAF-RDJZCZTQSA-N 499.540 0.976 0 10 JCAE COC[C@@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2nnc3n2CCCCC3)C1 1769442412 DVNKZDJQTNXONL-LSDHHAIUSA-N 452.585 0.727 0 10 JCAE COC[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ncccc2N(C)C)C1 1769460961 GZKGNUKWWCMLFQ-LPHOPBHVSA-N 479.607 0.593 0 10 JCAE COCC[C@@](C)(O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN2C(=O)NC[C@H]2C1 1769548387 IFLJEYFHPFDGTI-HRAATJIYSA-N 478.575 0.350 0 10 JCAE COc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)n2Cc2ccc(C(N)=O)nc2)cc1 1770083822 AFUHMAAYWYZOKG-UHFFFAOYSA-N 471.543 0.578 0 10 JCAE Cc1nn2c(=O)c(=C3C(=O)N(CC(=O)Nc4ccc(F)cc4)c4ccccc43)sc2nc1=O 1772719131 HREPZHCBPPVXNI-UHFFFAOYSA-N 463.450 0.862 0 10 JCAE Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 1858300609 KYOVQPIHAXQBOR-KRWDZBQOSA-N 497.599 0.240 0 10 JCAE O=C(N[C@@H]1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)C1)[C@@H]1CCCN1C(=O)C(F)(F)F 1858303251 GEJWYSBTBJDRHY-CJNGLKHVSA-N 480.443 0.943 0 10 JCAE COc1ccc(S(=O)(=O)N[C@H]2CCN(S(=O)(=O)c3nnc(NC(C)=O)s3)C2)cc1C 1858339742 ZMJKIYKPZRYHFN-LBPRGKRZSA-N 475.574 0.555 0 10 JCAE CCN(C(=O)[C@H]1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N(C)C)c2)C1)[C@H]1CCS(=O)(=O)C1 1858374834 PVHLGYIDWOMVQQ-ROUUACIJSA-N 485.628 0.743 0 10 JCAE O=C1Cc2cc(S(=O)(=O)N3CC[C@H](C(=O)N4CCN(c5ccccn5)CC4)C3)ccc2N1 1858416653 OYDAGERWSLPTNN-INIZCTEOSA-N 455.540 0.936 0 10 JCAE Cc1ccc(S(C)(=O)=O)c(C(=O)N[C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 1860993151 LZEFARCTESJZDO-AWEZNQCLSA-N 467.569 0.523 0 10 JCAE O=CNCCCNC(=O)[C@H]1C[C@@H](O)CN1C(=O)C1CCN(Cc2ccccc2Cl)CC1 1861176749 KYZRFDURLMIQAY-UYAOXDASSA-N 450.967 0.766 0 10 JCAE O=C(NCCN1CCOCC1)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1 1861261688 QUZDOEJFSWMLRW-SFTDATJTSA-N 488.972 0.574 0 10 JCAE O=C(NCCCN1CCCC1=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCN1C(=O)c2ccccc2C1=O 1861780433 BCXWRALFHNSWPX-APWZRJJASA-N 470.526 0.153 0 10 JCAE CS(=O)(=O)NCCCC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC2(CC1)OCCO2 1861879069 RKHZYGHFTDCHPC-GOSISDBHSA-N 471.551 0.548 0 10 JCAE COc1cc(C(=O)NCC(=O)N2CSC[C@@H]2C(=O)N(C)C2CCN(C)CC2)cc(OC)c1OC 1862131433 GWVQRQFRVFJUII-QGZVFWFLSA-N 494.614 0.896 0 10 JCAE CC(=O)Nc1ccc(C2=C(NCCc3cnc[nH]3)C(=O)N(CCN3CCOCC3)C2=O)cc1 1863550616 ZCKKGWPTGNGPJG-UHFFFAOYSA-N 452.515 0.613 0 10 JCAE CCc1nn(C)c2c1[C@@H](c1cc(OC)ccc1OC)C(C(=O)N1CCN(CCO)CC1)=C(N)O2 1865236097 ARGYOZFYXAUXJQ-LJQANCHMSA-N 471.558 0.831 0 10 JCAE CCOc1ccc([C@H]2C(C(=O)NCc3cccnc3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865716614 DRYVRFVTELRDMH-KRWDZBQOSA-N 463.494 0.889 0 10 JCAE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1c(F)cccc1Cl)C(C(=O)NC[C@H]1CCCO1)=C(N)O2 1865717458 WTYFKNIWQJPDML-QMTHXVAHSA-N 464.881 0.866 0 10 JCAE CCN(CC)CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1O 1865721600 XFOMFANDAODKFI-INIZCTEOSA-N 457.531 0.332 0 10 JCAE COc1cc([C@@H]2C(C(=O)NC[C@H](C)O)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)ccc1OC(C)C 1865726516 MFHMDABIHORDAX-BLLLJJGKSA-N 474.514 0.071 0 10 JCAE CN(Cc1ccccc1)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)cc1O 1865736402 LTWNTEKZAMQPDZ-QGZVFWFLSA-N 464.478 0.848 0 10 JCAE CN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(Cl)c(Cl)c2)CC1 1865736527 MOALFSUZDXMOPJ-AWEZNQCLSA-N 480.352 0.859 0 10 JCAE CCCN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)c(OCC)c2)CC1 1865737458 NSXKJGNDTSLCBZ-SFHVURJKSA-N 499.568 0.437 0 10 JCAE CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 1866111902 JPVAOFGUTFZVLV-WOJBJXKFSA-N 464.478 0.839 0 10 JCAE COC(=O)[C@H](C)NC(=O)c1cncc(NC(=O)c2nn(-c3ccc(OC)cc3)c(=O)cc2O)c1 1866270158 RWRCCJFQGLMTCX-LBPRGKRZSA-N 467.438 0.885 0 10 JCAE NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1 1866579203 QAPCMQZFEWYORW-KXBFYZLASA-N 497.570 0.964 0 10 JCAE COC(=O)c1ccc(NC(=O)[C@@H](CO)NC(=O)c2ccc(OC)c(S(C)(=O)=O)c2)cc1 1866892659 KZTZTYRBPHUPOM-OAHLLOKOSA-N 450.469 0.615 0 10 JCAE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)CC[C@H]3CCS(=O)(=O)C3)cc2)n1 1868146398 BWKFGLOGQPOZLY-HNNXBMFYSA-N 495.583 0.855 0 10 JCAE CCCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)N1CCC(O)CC1 1868596024 NSCJPOAUFGBUIR-OAQYLSRUSA-N 480.631 0.895 0 10 JCAE CC(C)[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)N1CCOCC1 1868633273 PIKWIYMSAPLTFY-MSOLQXFVSA-N 472.585 0.261 0 10 JCAE COCCOC(=O)COc1cn(CCCn2ccnc2)c(CN(CCOC)CCOC)cc1=O 1870478748 RXYJPABBBOZOFD-UHFFFAOYSA-N 480.562 0.798 0 10 JCAE CCCCNC(=O)COc1cn(CCN2C(=O)CSC2=O)c(CN2CCOCC2)cc1=O 1870518526 BILKLUSXCMBLTL-UHFFFAOYSA-N 466.560 0.671 0 10 JCAE CCN(CC)CCNC(=O)COc1cn(CCOC)c(CN2C[C@H](C)O[C@@H](C)C2)cc1=O 1870534747 QKAZSDGOPSYKAL-OALUTQOASA-N 452.596 0.941 0 10 JCAE CCN(CCO)Cc1cc(=O)c(OCC(=O)N(C)C[C@@H]2CCCO2)cn1CCCN1CCCC1=O 1870549092 AMKYYSJQECVMNW-NRFANRHFSA-N 492.617 0.691 0 10 JCAE CNC(=O)COc1cn(CCN2C(=O)CSC2=O)c(CN2CCC3(CC2)OCCO3)cc1=O 1870570721 ZYHXRBQUUQHILQ-UHFFFAOYSA-N 480.543 0.007 0 10 JCAE NS(=O)(=O)c1ccc(NCc2cc(=O)c(OCC(=O)NC[C@@H]3CCCO3)cn2CCCO)cc1 1870980418 XEEUOCRDYRQPHL-SFHVURJKSA-N 494.570 0.164 0 10 JCAE CC(=O)Nc1ccc(C)c(N=c2[nH]c(N3CCN(C(C)=O)CC3)nc(=NCCN(C)C)[nH]2)c1 1871624029 GXZDZOKQXOAQQP-UHFFFAOYSA-N 455.567 0.368 0 10 JCAE Cc1cccc(N=c2[nH]c(N3CCC(O)CC3)nc(=NCc3ccc(S(N)(=O)=O)cc3)[nH]2)c1 1871650392 WORFYKPDDUKIMG-UHFFFAOYSA-N 469.571 0.988 0 10 JCAE CCN(CCO)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2ccc3c[nH]nc3c2)[nH]1 1871701879 JHIFUBPVZMVAMR-UHFFFAOYSA-N 483.558 0.413 0 10 JCAE Cc1nc(NC(=O)COc2nonc2C(=O)N2CCN(CCO)CC2)sc1C(=O)OCC(C)C 1872679123 ZBWWXFULWRNXPX-UHFFFAOYSA-N 496.546 0.415 0 10 JCAE O=C(NCCc1ccccc1)C1CCN(C(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)CC1 1872945744 AYWUIMOQUVCMDA-VQTJNVASSA-N 461.584 0.620 0 10 JCAE NS(=O)(=O)c1ccc(CCN2C[C@H](C(=O)N3CCN(CCc4ccccn4)CC3)CC2=O)cc1 1872981733 CEDPTENGGKYZEN-HXUWFJFHSA-N 485.610 0.507 0 10 JCAE NS(=O)(=O)c1ccc(N2C[C@H](C(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC2=O)cc1 1872999166 AWPNGTWDMBRZJM-HRCADAONSA-N 456.524 0.495 0 10 JCAE COc1cccc(N2C[C@H](C(=O)NCCNC(=O)CN3C(=O)c4ccccc4C3=O)CC2=O)c1 1873696037 QGZVKUQMBOGQHH-OAHLLOKOSA-N 464.478 0.577 0 10 JCAE Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)[C@@H]3CC(=O)N(C4CCOCC4)C3)CC2)n1 1889406595 CTRWNDLZVVNXPU-GOSISDBHSA-N 458.563 0.298 0 10 JCAE Cn1c(O)nc(N2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3F)CC2)cc1=O 1889957185 ZNNUOJPQDAKHTH-HNNXBMFYSA-N 465.507 0.127 0 10 JCAE CN(C)CCN1C[C@@H](C(=O)N2CCN(Cc3nnnn3-c3ccc(Cl)cc3)CC2)CC1=O 1890393526 IALPMPKBVBGPLC-INIZCTEOSA-N 460.970 0.370 0 10 JCAE COCCn1c(C(=O)NCc2nncn2-c2ccc(Cl)cc2)cc2c(=O)n(C)c(=O)n(C)c21 1890935519 XNMKOPPWZGHPNC-UHFFFAOYSA-N 471.905 0.849 0 10 JCAE COc1cc(N2C[C@@H](CNC(=O)[C@H]3CCCCN3S(C)(=O)=O)OC2=O)cc(OC)c1OC 1891792620 QHNVCXPNSZNCQD-HUUCEWRRSA-N 471.532 0.968 0 10 JCAE CCOc1ccc(CNC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cn1 1891814157 NTPLBMNMVNCRSB-UHFFFAOYSA-N 462.528 0.547 0 10 JCAE Cc1nn(C)c2ncc(S(=O)(=O)NCc3cccc(S(=O)(=O)N4CCOCC4)c3)cc12 1892390926 SMCBOEOVQQDNHP-UHFFFAOYSA-N 465.557 0.776 0 10 JCAE CN(CCC(=O)O)S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 1999240444 YIBWSROQSOATEH-UHFFFAOYSA-N 468.573 0.989 0 10 JCAE COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(-c3ccc(OC)c(O)c3)cc(=O)oc2c1 2112807079 FYSYTMFBANOLPM-IDINPZAYSA-N 476.434 0.362 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2=O)C[C@H]1CO 2124173383 XKXPIPHPBIJGCY-JKSUJKDBSA-N 470.567 0.800 0 10 JCAE CN(CCNC(=O)OC(C)(C)C)CC(=O)N1CC(O)(C2CCN(C(=O)C(F)(F)F)CC2)C1 2124221830 BFRNPEVYJQHUOO-UHFFFAOYSA-N 466.501 0.817 0 10 JCAE CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2[C@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1 2127620233 KIYLZGGXWPCMIH-CBBWQLFWSA-N 473.523 0.250 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@](O)(C(=O)NCCn2cnc(I)c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c1nc(NC(=O)C=Cc2ccc3c(c2)OCCO3)n([C@H]2CCS(=O)(=O)C2)n1 2331851495 FRZLLYGKIKPRQS-HNNXBMFYSA-N 463.516 0.489 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1C(=O)N1CC[C@](CNC(=O)C(F)(F)F)(C2CC2)C1 2332882003 PFHUKUHLWHQORW-QGDIXAPHSA-N 465.469 0.635 0 10 JCAE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)O)N(C(=O)[C@@H]2[C@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)C1 2356969773 KDPCZNIFOQZSOD-DGADGQDISA-N 487.550 0.687 0 10 JCAE COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc(C(=O)OC)c1 9675781 MTDOPTIPUPTKPN-UHFFFAOYSA-N 461.452 0.611 0 10 JCAE CC(C)CCNC(=O)[C@@]1(C)Cn2nc(C(=O)NCCCN3CCN(C)CC3)cc2C(=O)N1C 21530973 SZECGYFNTDOXPT-HSZRJFAPSA-N 461.611 0.257 0 10 JCAE Cc1cc(C)c(S(=O)(=O)N(CCN2CCN(C)CC2)CC(=O)N2CCNCC2)c(C)c1 22938590 QJFRLEKSETZMJY-UHFFFAOYSA-N 451.637 0.282 0 10 JCAE COC[C@@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O 35939968 FUCKCIVGBCBZNP-INIZCTEOSA-N 480.949 0.870 0 10 JCAE CS(=O)(=O)N1CCC(c2nn(CC(=O)N3CCOCC3)c(=O)n2-c2cccs2)CC1 38900913 RQBNKOPNNJDGDT-UHFFFAOYSA-N 455.562 0.093 0 10 JCAE CCOC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC3(CC2)OCCO3)cn1C 64819029 ZFPDAMBMDZUYLD-MRXNPFEDSA-N 455.533 0.720 0 10 JCAE biogenic Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(c4ccc(C(N)=O)cc4)C(=O)[C@@H]31)C(=O)N2 504255787 SFUCAXVKIFFVGA-QRESIZLLSA-N 481.896 0.548 0 10 JCAE biogenic COc1ccc(S(=O)(=O)NC2CCN(C(=O)CC(F)(F)F)CC2)cc1[C@@]1(C)NC(=O)NC1=O 514456290 HRVOFIPWLDSZKD-GOSISDBHSA-N 492.476 0.972 0 10 JCAE COc1c(F)cc(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1S(N)(=O)=O 514475738 UIRKUJKLHJFBBE-KGLIPLIRSA-N 464.537 0.219 0 10 JCAE CCc1cccc(CC)c1NC(=O)CN(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 583925040 AUHZCTNOOXHEBU-MSOLQXFVSA-N 457.618 0.931 0 10 JCAE COC(=O)c1sc(NC(=O)C[S@@](=O)CC(=O)NC[C@H]2CCCO2)c(C(=O)OC)c1C 586296217 SCNOGHRXNABWPS-FDECTACXSA-N 460.530 0.612 0 10 JCAE CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(CCn3cncn3)CC2)ccc1OC 1147843127 IBCWWPPQBRIMHU-UHFFFAOYSA-N 450.565 0.775 0 10 JCAE CC1(C)OC[C@H](CNC(=O)c2cc(O)nc3ccc(S(=O)(=O)N4CCOCC4)cc23)O1 1182941642 DIJNWEPSUDOFGW-ZDUSSCGKSA-N 451.501 0.843 0 10 JCAE CN(C)S(=O)(=O)c1ccc(F)c(NC(=O)N2CCS(=O)(=NS(C)(=O)=O)CC2)c1 1215394720 BITNDQKLJLSCDP-UHFFFAOYSA-N 456.543 0.351 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)[C@H]2CCS(=O)(=O)C2)n1Cc1cccc(N(C)C)c1 1288778944 AGWARJQNWVKBIV-PBHICJAKSA-N 470.621 0.626 0 10 JCAE Cc1cccc(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1 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COC[C@@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNC(=O)C(C)(C)C)C[C@@H](C)O1 1301351569 BTUBBGACAGRLRS-ILXRZTDVSA-N 460.601 0.291 0 10 JCAE CC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCOCC(C)C)[C@H](C)C1 1301735759 BQHHZNVLBWOCDZ-IEBWSBKVSA-N 486.639 0.731 0 10 JCAE COCCN(C)S(=O)(=O)[C@@H]1CCCN(c2nnc(CC3CC3)n2C[C@]2(O)CCN(C)C2)C1 1301740278 AIYJFTUICDRQSC-NQIIRXRSSA-N 470.640 0.174 0 10 JCAE CC(C)(O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(CC(F)(F)F)CC1 1302357869 BMMMAOGLLIFMHX-OAHLLOKOSA-N 498.572 0.846 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCOCC2)n1Cc1ccccc1CN1CCCC1=O 1303870299 DXPXNYIKJOVPHZ-INIZCTEOSA-N 462.576 0.896 0 10 JCAE Cc1nc(C)c(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C)C(=O)[C@@H]2C)s1 1304638364 DDIVYTUGZYLOLL-OLZOCXBDSA-N 455.610 0.871 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CCS(=O)(=O)N2CCSCC2)C[C@@H](C)S1 1305173570 FSZRXMHOJBVUNX-KFWWJZLASA-N 474.678 0.938 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(O)CCSC2)CCCO1 1305185963 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CCN(CC)CC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2cnn(CC)c2)CC1 1501906402 CGWWWVWOVTUEMP-IBGZPJMESA-N 492.650 0.435 0 10 JCAE CCOC(=O)N[C@@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCN2CCCO)C1 1502530377 DLCJNPNCWREMJS-QRVBRYPASA-N 498.650 0.742 0 10 JCAE CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2ccc(O)cc2)CC1 1503260158 BVYGWOBXORCNOZ-INIZCTEOSA-N 483.616 0.647 0 10 JCAE CN(CCC1CCOCC1)c1nnc(C(=O)Nc2ccccn2)n1C[C@@]1(O)CCS(=O)(=O)C1 1503585845 FIHAENNGLCLTGB-NRFANRHFSA-N 478.575 0.728 0 10 JCAE CO[C@H](Cc1ccccc1)Cn1c(C(C)C)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1503948991 CUDYLEZMBKXWSX-LJQANCHMSA-N 453.551 0.995 0 10 JCAE COCC[C@](C)(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)OC(C)(C)C1 1504754418 GEBJGGGBTDTZSJ-FTRWYGJKSA-N 475.612 0.402 0 10 JCAE CS(=O)(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](CCc2ccccc2)C1 1505145959 HAJWARQNYYTDCT-RBUKOAKNSA-N 497.643 0.567 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@@H](NC(=O)NC3CC3)C2)n1CCCN1CCCO[C@@H](C)C1 1509638587 CKXVBDBXSDSBAY-PKOBYXMFSA-N 476.626 0.958 0 10 JCAE C[C@@H](CS(C)(=O)=O)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1nccc(C(F)F)n1 1510129043 BUQYMABQGWYCIH-RYUDHWBXSA-N 478.547 0.825 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)CC(=O)N2CCOCC2)n1CC1CC(F)(F)C1 1510151131 HQEZEIXYUXLUJE-GFCCVEGCSA-N 450.512 0.229 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1C[C@H]1CC1(C)C 1510207395 CEEVXFFLZUDCBD-ARFHVFGLSA-N 454.597 0.762 0 10 JCAE CCC(O)(CC)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](COC(C)C)C1 1513523614 CTOURHYXTBFCKF-ZWKOTPCHSA-N 489.639 0.792 0 10 JCAE CCc1nn(C)c(Cl)c1CN1CCN(c2nnc(C(=O)N3CCCC3)n2CC(=O)N(C)C)CC1 1513761390 ICGPGSUPCVSMCF-UHFFFAOYSA-N 492.028 0.874 0 10 JCAE CCN(C)C(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC([C@H]2CCOC2)CC1 1515300870 HAPFYKFQIMCWGZ-ZWKOTPCHSA-N 484.623 0.342 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3ccc[nH]3)n2CCN2CCOCC2(C)C)C1 1516015128 FVEUXTJQKNPFJS-INIZCTEOSA-N 451.597 0.902 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(-c3cccn3C)n2CCS(=O)(=O)C(C)(C)C)CC1 1516979001 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CN(Cc1cc2ccccc2[nH]1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O 1554147515 GSSVHCXYOMKKGR-OAHLLOKOSA-N 466.589 0.847 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(C(C)(C)C)n2CCNS(=O)(=O)c2ccc(C)s2)CCO1 1554440522 GWVGMYAXWFPRII-CQSZACIVSA-N 470.621 0.875 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(-c3cnn(C)c3)nnc2N(C)[C@@H](C)[C@H](C)S(C)(=O)=O)c1 1554499692 FGDRACGYRAUDKU-GJZGRUSLSA-N 495.631 0.893 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(-c3cnn(C)c3)nnc2N2CCC(CNC(C)=O)CC2)c1 1554499741 GXYLBXQIPOMIJX-UHFFFAOYSA-N 486.602 0.988 0 10 JCAE COc1ccc(CN(CCO)c2nnc(C(C)C)n2C[C@@]2(O)CCS(=O)(=O)C2)c(OC)c1 1554924809 ADQUOPCLROEEJV-NRFANRHFSA-N 468.576 0.967 0 10 JCAE CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2C[C@@H](C)O[C@@H](CO)C2)c(O)nc1=O 1559754715 GKAUBVMNWJPKAJ-SJLPKXTDSA-N 459.547 0.946 0 10 JCAE CS(=O)(=O)N1CCN(CCNC(=O)N[C@H]2CCN(C(=O)CCc3ccccc3)C2)CC1 1563878308 DWIQISAOLJYCGC-IBGZPJMESA-N 451.593 0.097 0 10 JCAE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@](O)(CN(C)C)C3)c2)CC1 1568521934 OGOBSALZBSNLFB-NRFANRHFSA-N 452.577 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Cc1cc(NC(=O)CNC(=O)c2nc(N)nc(N3CCOCC3)n2)ccc1Br 1143422242 ANIVVOSQEZEYDH-UHFFFAOYSA-N 450.297 0.730 0 10 JCAE Cn1cc([C@@H]2CN(C(=O)CSCC(=O)N3CCOCC3)C[C@H]2NC(=O)OC(C)(C)C)cn1 1162724341 FGPZWIFLCYPJAB-DLBZAZTESA-N 467.592 0.831 0 10 JCAE CC(=O)N1c2ccc(S(=O)(=O)NCC(=O)NCC(=O)NCc3ccccc3)cc2C[C@H]1C 1194620933 WNJBWSCNCICSBK-OAHLLOKOSA-N 458.540 0.695 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(O)cc1 1288733922 ACOGZMPEOFYZIP-PBHICJAKSA-N 487.604 0.234 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C)C(=O)C2)n1Cc1cccc(N2CCCC2=O)c1 1288857820 BFTFWKLFVFFMNN-HNNXBMFYSA-N 475.575 0.342 0 10 JCAE Cc1nnc(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CCN(CC(=O)NC(C)C)CC2)s1 1290687736 CQYOYECPYCPRGA-HNNXBMFYSA-N 461.596 0.278 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1Cc1ncn(C)n1 1291189522 CHJDGWNREHLPSA-CQSZACIVSA-N 473.563 0.039 0 10 JCAE CCn1cccc(Cn2c(C(=O)Nc3ccccn3)nnc2N2CCN(C)C(=O)[C@H]2C)c1=O 1295938153 FTYMUZSGKKQUCQ-OAHLLOKOSA-N 450.503 0.822 0 10 JCAE CCNC(=O)C1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)[C@H]2CCSC2)CCC1 1296262628 BHIDJXASHQUZGW-HOTGVXAUSA-N 486.664 0.859 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(CN3CCCC3=O)n2C[C@](C)(O)c2ccc(F)cc2)CC1 1296297127 FOSAOXNBFRYFOW-DEOSSOPVSA-N 487.580 0.705 0 10 JCAE COc1ccccc1-c1nnc(N2CCCN(S(C)(=O)=O)CC2)n1CCS(=O)(=O)N(C)C 1300505184 AJPFKUUMSIOZDU-UHFFFAOYSA-N 486.620 0.317 0 10 JCAE COc1ccccc1Cc1nnc(N2CCN(S(C)(=O)=O)CC2)n1C[C@H]1COCCO1 1300573437 GVDMOFWXLZBVCH-KRWDZBQOSA-N 451.549 0.375 0 10 JCAE CS(=O)(=O)[C@@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCc2ccccn2)C1 1302438018 CIHZASICHYPLMV-DOTOQJQBSA-N 453.590 0.831 0 10 JCAE C[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cnnn2C)CC(C)(C)C1 1305187729 FDGXAHPGDLNLNT-ZBFHGGJFSA-N 452.585 0.660 0 10 JCAE CCc1nnc(N2CCO[C@H](CNC(=O)OC(C)(C)C)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1306220765 GJVSCXXUIJHPOY-KUHUBIRLSA-N 459.569 0.120 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C[C@@H]4CCC[C@]4(C(N)=O)C3)CC2)cc1 1308111123 PJOSCFSWJZIGIH-AVRDEDQJSA-N 462.572 0.310 0 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485.589 0.656 0 10 JCAE COC[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(N(C)C)CCC2)C1 1315914199 BAAFVKAMWXLLJH-DLBZAZTESA-N 456.613 0.568 0 10 JCAE COCCC1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)NC[C@H]3C2)CCC1 1315978075 GXNXMWMGEOYVBE-GJZGRUSLSA-N 455.585 0.309 0 10 JCAE COCC[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2([S@@](C)=O)CCC2)C1 1315998015 AZRBUTHPNQYWOV-AWDQROCPSA-N 489.664 0.775 0 10 JCAE CS[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(N2CCNC2=O)CC1 1316385543 DGSKUURNBBBSLY-ZBFHGGJFSA-N 487.652 0.357 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H]4CCC(=O)N4)n3CCNC(=O)C(C)(C)C)C[C@@H]2C)CC1 1359399212 LTQLZUPQQSYXCV-QXAKKESOSA-N 488.637 0.380 0 10 JCAE CC(C)c1nc([C@H]2CCCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CC(=O)N(C)C)C2)no1 1359671007 HBJOKGUCFHAGQR-KBPBESRZSA-N 468.584 0.867 0 10 JCAE CC(C)NC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H](C)[C@H](C)S(C)(=O)=O 1360265392 CFNYLBKXUYSNNM-SOUVJXGZSA-N 463.626 0.353 0 10 JCAE C[C@H]1CN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](N2CCOCC2)C(F)(F)F)C[C@@H](C)O1 1360717963 BZTKVDSPXYRWFV-XGUBFFRZSA-N 484.545 0.765 0 10 JCAE CCCNC(=O)CN1CCC(NS(=O)(=O)c2ccccc2S(=O)(=O)NC2CC2)CC1 1462824538 FYFBNDPGVDIJHC-UHFFFAOYSA-N 458.606 0.396 0 10 JCAE CCOC(=O)[C@@H]1Cc2cc(S(=O)(=O)N[C@H]3CCO[C@]4(CCS(=O)(=O)C4)C3)ccc2O1 1463399433 FQESTCNXSNJJAR-UCLAIMLFSA-N 459.542 0.568 0 10 JCAE CNC(=O)CNC(=O)c1cccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1 1476496447 DHZHPJFTTAWYAI-UHFFFAOYSA-N 459.528 0.701 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CC[C@H](N3CCN(CC)CC3)C2)n1CC1(O)CCOCC1 1496863658 CNQFWVVZUCSDEV-FQEVSTJZSA-N 477.654 0.954 0 10 JCAE CCN(CCCn1c(-c2cccc(C)n2)nnc1N1CCC(NS(C)(=O)=O)CC1)S(C)(=O)=O 1502181882 BELRMAOITLDELX-UHFFFAOYSA-N 499.663 0.838 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc(-c2nn(CC)c(=O)c3ccccc23)n1CCC(=O)NC 1502210108 BHKXIXHRYLRDNC-UHFFFAOYSA-N 475.575 0.682 0 10 JCAE CCN1CCN([C@@H]2CCN(c3nnc([C@@H]4CCS(=O)(=O)C4)n3C[C@@H](COC)OC)C2)CC1 1502335392 HWJCRSLEGHZJBO-QRVBRYPASA-N 470.640 0.058 0 10 JCAE CCO[C@@]1(c2nnc(N(CC)[C@H]3CCS(=O)(=O)C3)n2CCNC(=O)C(C)C)CCOC1 1502657842 BEWXIVYCQORZAF-JXFKEZNVSA-N 457.597 0.716 0 10 JCAE CNC(=O)c1cccc(Cn2c(CN3CCCC3=O)nnc2N2CCN(CCOC)CC2)c1 1503741482 HPKXQTHBOLXBJM-UHFFFAOYSA-N 455.563 0.577 0 10 JCAE CNS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCc2cccc(F)c2[C@@H]1C 1503832576 CEXBZOYHKNJGSO-STQMWFEESA-N 474.584 0.700 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)N(C)Cc2ccccc2)C1 1503854226 HDEKJKPUHZVQTR-DOTOQJQBSA-N 478.575 0.546 0 10 JCAE COc1cc(Cn2c([C@H]3CCOC3)nnc2N2CCS(=O)(=O)CC2)ccc1OCCO 1504093300 FBPSBGUPISYNOE-INIZCTEOSA-N 452.533 0.445 0 10 JCAE COC[C@@H]1CN(c2nnc(CNC(=O)c3cccs3)n2CCCC(=O)N(C)C)CCO1 1504733705 DCRRGVGOLBUXTM-HNNXBMFYSA-N 450.565 0.990 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCn3ccnc3C2)CC1 1508237637 RDWJLIXHTCXTTF-ZBFHGGJFSA-N 450.569 0.016 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2cccc(CS(C)(=O)=O)c2)C1 1508323961 BKVVEFWUYPMCSD-RBUKOAKNSA-N 474.587 0.927 0 10 JCAE C[C@H](CC(N)=O)N(C)c1nnc(-c2cccc(Br)c2)n1C[C@@]1(O)CCS(=O)(=O)C1 1509945223 HZCJLSPBHDQLPV-XIKOKIGWSA-N 486.392 0.957 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(C(=O)N3CCOCC3)CC2)n1CCC1CCOCC1 1510173423 BAVURJRAEHTUJC-KRWDZBQOSA-N 498.650 0.780 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@H]([C@@H]3CCOC3)C2)n1C[C@H](C)N1CCOCC1 1510185804 FIEJWDATEUDKNY-XLAORIBOSA-N 456.613 0.472 0 10 JCAE Cc1cnc(C2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CCNS(C)(=O)=O)CC2)s1 1511425562 FPYCMOOHEWAGCS-ZDUSSCGKSA-N 491.665 0.586 0 10 JCAE CCCN(C)C[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)N(C)C)C1 1514627049 HILLRBIIVACDPN-GBESFXJTSA-N 471.672 0.729 0 10 JCAE CCCN1CC[C@@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(C)C)C(=O)C2)C1 1514877367 FCHLWMNICMOMEY-ZWKOTPCHSA-N 469.656 0.925 0 10 JCAE CCN1CCN([C@@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)CCS(=O)(=O)CC)CC1 1515901035 HPRUDTWJOVZWCN-IRXDYDNUSA-N 455.629 0.126 0 10 JCAE CCOC1CC(O)(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C3CCOCC3)CC2)C1 1516389366 AGJVHNJAPWWYLC-SRWJYRBRSA-N 486.639 0.119 0 10 JCAE CN1CCN(c2nnc([C@@H]3CCO[C@H]3C(C)(C)C)n2CCN2CCCS2(=O)=O)CC1=O 1517417388 AQMSQJKWFDBMIO-NVXWUHKLSA-N 454.597 0.511 0 10 JCAE CNS(=O)(=O)CCn1c([C@@H](C)Oc2ccccc2F)nnc1N1CCN2C(=O)NC[C@H]2C1 1517619345 HBHVIUGBCVCCKK-KGLIPLIRSA-N 467.527 0.320 0 10 JCAE COC(=O)N1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCn2cc(Br)cn2)CC1 1517714506 FBHSZJANVWJHNJ-CYBMUJFWSA-N 467.328 0.777 0 10 JCAE COCC(C)(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](NC(=O)NC2CC2)C1 1518683323 HJCDLFSAGPKUAE-DLBZAZTESA-N 499.638 0.324 0 10 JCAE COC(=O)CCN(C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)C1CCOCC1 1531052662 BXTGXCKHPOQGDE-UHFFFAOYSA-N 455.533 0.836 0 10 JCAE CC(C)C(=O)NCCn1c(-c2cnn(C)c2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1541285199 FOHJIVHGECDRBF-GOSISDBHSA-N 494.622 0.082 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@H](S(C)(=O)=O)C2)n1Cc1ccnc(OCC2CC2)c1 1541929932 BQJJOWDUHIFKJB-PBHICJAKSA-N 498.631 0.744 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCCN(C(C)(C)C)CC2)n1CCC(=O)N1CCOCC1 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483.683 0.668 0 10 JCAE CC(C)OCCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCS(=O)(=O)C2)CC1 1741763776 FFBOAUNLZYLFJX-GOSISDBHSA-N 468.624 0.496 0 10 JCAE CCNC(=O)C1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCCN(C(C)=O)CC2)CCC1 1746494431 FKELGECSIVMGRS-QGZVFWFLSA-N 466.608 0.545 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCC(=O)NCc2ccccc2)CC1 1746514528 GDLICQLSHFDION-LJQANCHMSA-N 482.589 0.194 0 10 JCAE CCOCc1nnc(N2CCO[C@H](CNC(C)=O)C2)n1CCS(=O)(=O)c1ccccc1 1747232636 DEMOLEABSSBXMI-QGZVFWFLSA-N 451.549 0.630 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(C)c2)C1 1748177220 GKQKUQYUGYRYCA-RBUKOAKNSA-N 476.603 0.930 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C4CCC4)n3CCOCCS(C)(=O)=O)C[C@@H]2C)CC1 1749884306 PKUURTWGPWRFRT-PXNSSMCTSA-N 482.651 0.596 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)COC)C[C@H]1C 1749890191 BVUIYSCCTYTIPL-KSZLIROESA-N 474.628 0.050 0 10 JCAE CC(C)(C)Cc1nnc(N2CCN3C(=O)NC[C@H]3C2)n1CCS(=O)(=O)N1CCSCC1 1750475353 FTYQLHAXKZYWRF-HNNXBMFYSA-N 471.653 0.459 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(-c2ccccn2)nnc1N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O 1751002906 DEZLMJKWZJMGEY-LSDHHAIUSA-N 458.610 0.926 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)OC[C@@H]3C2)n1C[C@@](C)(O)c1ccsc1 1751230658 GCJIFVJWRFRAGE-XAYKYTGQSA-N 470.577 0.498 0 10 JCAE Cc1cc(CN2CCN(c3nnc(C(=O)N4CCCC4)n3CC(=O)NCC(F)(F)F)CC2)no1 1751426688 DRHBWYJZWNMREE-UHFFFAOYSA-N 484.483 0.811 0 10 JCAE C[C@@H]1COCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)Nc1ccc(F)cc1 1752414099 GGCDEGXKYFGYNO-RHSMWYFYSA-N 482.538 0.614 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c(C(=O)N3CCCC3)nnc2N2CCC(OCC(N)=O)CC2)C1 1760589063 CHGPVKXDRSJYFF-QGZVFWFLSA-N 461.567 0.243 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(C(=O)Nc3ccccn3)n2CCN2CCC[C@@H](C)C2)CCO1 1760669022 DGSGXNSIQQIYDO-IEBWSBKVSA-N 470.578 0.999 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@@H](C(=O)NC2CC2)C1 1761269973 HMXIEPFZZJOWAM-ZBFHGGJFSA-N 467.596 0.052 0 10 JCAE Cc1cc(C)n(CCCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(CO)CC2)n1 1762472781 DWQMLHBCNMLHPB-IBGZPJMESA-N 481.623 0.723 0 10 JCAE CC[C@H](C)c1nnc(N2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)n1Cc1nnn(C)n1 1763760449 DDFDFISQPNUNPI-KURKYZTESA-N 458.615 0.990 0 10 JCAE CCN(C)C(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(Nc2cccnn2)CC1 1764674531 CRCRHKPEIFVSDK-AWEZNQCLSA-N 465.584 0.238 0 10 JCAE CCN1CCN([C@H](C)Cn2c(C)nnc2N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)CC1 1765494481 BZIQYELOMCZFOI-QUCCMNQESA-N 469.656 0.243 0 10 JCAE CCN1CCN([C@@H]2CCN(c3nnc(-c4ccc[nH]4)n3CCS(=O)(=O)NC(C)C)C2)CC1 1765543029 GCSDHDTYPSIYAW-GOSISDBHSA-N 464.640 0.817 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c(-c3ccccn3)nnc2N2CCO[C@H](CNC(C)=O)C2)CC1 1765552381 GVQHRZANFQGPKA-PZJWPPBQSA-N 470.622 0.955 0 10 JCAE CCC[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1)OC 1765573421 BQDRRCKSGKWILW-NCOADZHNSA-N 486.595 0.361 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2nnc(CC)s2)C1 1765673777 CPOWSTFLEAPSIA-NEPJUHHUSA-N 454.582 0.209 0 10 JCAE CCN(CC)C(=O)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC[S@@](=O)C(C)(C)C)CC1 1766569438 IDJYTKLQWOKKGJ-UGAOPGRHSA-N 481.667 0.767 0 10 JCAE CCS(=O)(=O)NCCn1c(Cc2cccnc2)nnc1N1CCN(c2nccnc2C)CC1 1766729461 FKOSUTMIGCADJK-UHFFFAOYSA-N 471.591 0.628 0 10 JCAE CN(CC(F)(F)F)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOCC1 1767041434 HOMWWKADJMTQHT-AWEZNQCLSA-N 470.518 0.332 0 10 JCAE CCn1nc(-c2nnc(N(C)CCC(=O)NC)n2C[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O 1767161388 BNPKCPRUXGBQCS-HNNXBMFYSA-N 487.586 0.682 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(C(=O)Nc3ccc(C)c(C)c3)n2CC(=O)N(C)C)C1 1767245546 BPJFPUGWNNVEGA-KRWDZBQOSA-N 477.591 0.753 0 10 JCAE CCOc1ccc(O[C@@H](C)c2nnc(N3CCO[C@@H](C(=O)NC)C3)n2CC(=O)N(C)C)cc1 1767585748 BHSJCUVUAUPEQK-MAUKXSAKSA-N 460.535 0.856 0 10 JCAE CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(c2cnn(C)c2)CC1 1768251178 FLGPRAYHXPMSGM-MRXNPFEDSA-N 470.621 0.732 0 10 JCAE CC(C)S(=O)(=O)N1C[C@H](C(=O)N2CCC(N3CCCCC3)CC2)[C@@]2(C1)OCCNC2=O 1857661872 OUWKCILUEGNYMK-WIYYLYMNSA-N 456.609 0.019 0 10 JCAE CC(C)NC(=O)NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1858642083 ITUWQLKYIIDSIV-UHFFFAOYSA-N 458.496 0.995 0 10 JCAE O=C(NCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1860388765 OMILFIAIWNYSKR-AZUAARDMSA-N 486.594 0.718 0 10 JCAE O=C(NCCN1CCOCC1)[C@H]1CSCN1C(=O)c1cccn(Cc2ccccc2)c1=O 1860872060 RRMDUTKBIIXKPI-HXUWFJFHSA-N 456.568 0.860 0 10 JCAE Cc1nc2ccc(C(=O)Nc3ccc(C(=O)NCC(=O)N4CCN(CCO)CC4)cc3)cc2[nH]1 1860877599 DPFVWXZEHKIIGF-UHFFFAOYSA-N 464.526 0.990 0 10 JCAE Cc1ccc(S(C)(=O)=O)c(C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCN2CCCC2)c1 1861002687 UVGGGHDJUJBTQB-SFHVURJKSA-N 466.604 0.755 0 10 JCAE NC(=O)CC[C@@H](NC(=O)[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)NCCCN1CCOCC1 1861199107 ZQVZLACGCCTFPH-IFMALSPDSA-N 491.608 0.627 0 10 JCAE O=CNCCCNC(=O)[C@H]1C[C@H](O)CN1C(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1 1861262173 XPQOPOCXDFPDIY-RBUKOAKNSA-N 460.918 0.378 0 10 JCAE CCN(CC)CCNC(=O)[C@H](CC(N)=O)NC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O 1861294127 FMFZFWVRIKYSJI-IBGZPJMESA-N 475.977 0.982 0 10 JCAE O=C(NCc1nc2ccccc2[nH]1)[C@H]1C[C@H](O)CN1C(=O)CCN1C(=O)c2ccccc2C1=O 1861528088 AKHDTMSWAAGGTJ-IFXJQAMLSA-N 461.478 0.827 0 10 JCAE CN(C)CCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 1861774388 CJQBANBVCJBNII-BEFAXECRSA-N 487.022 0.768 0 10 JCAE CC[C@@](C)(NC(=O)[C@@H]1CC(=O)N(c2ccccc2C(=O)OC)C1)C(=O)N1CCN(C(C)=O)CC1 1862176664 APNOESLIGZTRKM-MZNJEOGPSA-N 472.542 0.802 0 10 JCAE COC(=O)c1ccccc1N1C[C@H](C(=O)N2CSC[C@@H]2C(=O)N2CCN(C)CC2)CC1=O 1862178741 KNAPNGBDUMYGMP-CRAIPNDOSA-N 460.556 0.502 0 10 JCAE Cc1nn(C)c2c1[C@@H](c1ccc3c(c1)OCCO3)C(C(=O)N1CCN(CCO)CC1)=C(N)O2 1865296545 GETYPZRMVDRCPK-LJQANCHMSA-N 455.515 0.331 0 10 JCAE COc1ccc(OCCNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccccc2O)cc1 1865715817 KNCMKGJIKMBZNC-SFHVURJKSA-N 494.504 0.688 0 10 JCAE COc1cc([C@H]2C(C(=O)NCc3cccnc3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1O 1865717196 QRDITBCPVIDPNH-INIZCTEOSA-N 495.492 0.213 0 10 JCAE COc1ccc([C@H]2C(C(=O)N(C)C3CCN(C)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865725472 JUHYHZIKCGFYNR-KRWDZBQOSA-N 469.542 0.340 0 10 JCAE COc1ccccc1[C@H]1C(C(=O)N2C[C@H](C)O[C@H](C)C2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865732045 DIKLEWSXNOUMHJ-ZENOOKHLSA-N 456.499 0.423 0 10 JCAE CCOC(=O)CCN(C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(F)cc1 1865733367 WCCMNVLWETXACL-HNNXBMFYSA-N 460.462 0.329 0 10 JCAE COC(=O)c1ccc([C@@H]2C(C(=O)N3CCCCCC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865736078 ICNXTPNNLLCVTB-MRXNPFEDSA-N 468.510 0.968 0 10 JCAE C[C@@H](C(=O)Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)N1C(=O)c2cccnc2C1=O 1866243877 PKUXPCRETNPREI-ZBEGNZNMSA-N 461.434 0.466 0 10 JCAE Cc1cc(Br)cc(C)c1OCC(=O)N(CC(=O)O)[C@@H]1CS(=O)(=O)C[C@H]1O 1866318179 VMQNVUQRPCTNMH-CHWSQXEVSA-N 450.307 0.516 0 10 JCAE CC(C)CC1=NN(c2ccc(C(=O)N(CC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]3O)cc2)C(=O)C1 1866385470 BKILLEJWKYOUIB-SJORKVTESA-N 451.501 0.510 0 10 JCAE O=C(N[C@@H](CO)C(=O)NCCC1OCCCO1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 1867925217 NLENVPSAFIELNT-SFHVURJKSA-N 471.466 0.436 0 10 JCAE O=C(Nc1nc(N(CCO)CCO)nn1[C@@H]1CCS(=O)(=O)C1)c1ccccc1Br 1869959626 XMWYMPGYEQMOQX-GFCCVEGCSA-N 488.364 0.444 0 10 JCAE CCN(CCO)c1nc(=NC(=O)c2ccc(OC(C)=O)cc2)n([C@@H]2CCS(=O)(=O)C2)[nH]1 1870051847 OPRMANSQZWUYDQ-OAHLLOKOSA-N 451.505 0.056 0 10 JCAE CCCOC(=O)COc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(C)CC2)cc1=O 1870333707 YLNOMZCXAZTQRW-UHFFFAOYSA-N 466.560 0.623 0 10 JCAE O=C1c2ccccc2C(=O)N1CCCOc1cn(CCOCCO)c(CN2CC(O)C2)cc1=O 1870376299 IABBZNLYMLJCMX-UHFFFAOYSA-N 471.510 0.099 0 10 JCAE O=C(COc1cn(CCOCCO)c(CN2CCC(O)CC2)cc1=O)Nc1ccc2c(c1)OCO2 1870433237 MSCSIQNPHYSKQI-UHFFFAOYSA-N 489.525 0.560 0 10 JCAE COC(=O)COc1cn(C[C@H](O)c2ccc(Cl)cc2)c(CN(CCO)CCO)cc1=O 1870448995 STNHRQIJQPWUAP-IBGZPJMESA-N 454.907 0.574 0 10 JCAE CCN(CC)CCNC(=O)COc1cn(CCCOC)c(CN2CCN(C(C)=O)CC2)cc1=O 1870534887 WXARHMOWBNXKEE-UHFFFAOYSA-N 479.622 0.386 0 10 JCAE CCOCCCn1cc(OCC(=O)NCCN(CC)CC)c(=O)cc1CN1CCOCC1 1870534957 ZYVYGWMVMSPXLI-UHFFFAOYSA-N 452.596 0.944 0 10 JCAE 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O=C(N[C@H](CS(=O)(=O)N[C@]12CCC[C@H]1CS(=O)(=O)C2)C(=O)O)OCc1ccccc1 2286037909 FFKOLBPZGFCOFZ-DAYGRLMNSA-N 460.530 0.253 0 10 JCAE O=C(N[C@H](CS(=O)(=O)N1CC[C@@](CO)(C(F)(F)F)C1)C(=O)O)OCc1ccccc1 2286048143 GWGSAEGBMJUROO-CZUORRHYSA-N 454.423 0.943 0 10 JCAE CCOC(=O)[C@H]1CSCCN1S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2286057635 QOROIKKLSOEHHB-HUUCEWRRSA-N 460.530 0.676 0 10 JCAE CC(C)(C)OC(=O)N[C@@H](CS(C)(=O)=O)C(=O)Nc1ncc(I)cn1 2299066848 ADCSMLWXRXCMSQ-VIFPVBQESA-N 470.289 0.958 0 10 JCAE C[C@@H]1CN(C(=O)[C@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)C(F)(F)F 2311697757 ZTDHAAPABSYOGR-HTOAHKCRSA-N 453.458 0.633 0 10 JCAE CNC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C[C@@H](O)CNC(=O)OC(C)(C)C 2320279454 LZLWUIIAHDFZMS-LSDHHAIUSA-N 458.556 0.846 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](O)[C@@H]1C(=O)NCCn1cc(I)cn1 2331520694 ZZIPXUKYTVBXDU-JHJVBQTASA-N 480.303 0.335 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@@H](OCCNC(=O)[C@@H]2[C@@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)C1 2332902810 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10 JCAE CN1CCN(C(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(S(=O)(=O)N4CCCC4)cc32)CC1 64966549 DKUTYYDOISTEBG-FQEVSTJZSA-N 475.615 0.951 0 10 JCAE O=C(NCCS(=O)(=O)c1ccccc1)C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1F 517915416 GZCKVPFBZLINIV-UHFFFAOYSA-N 469.516 0.894 0 10 JCAE CCOC(=O)[C@H]1CCCN(C(=S)NCCNC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)C1 586413093 NZBYEPXSDHFRDC-GJZGRUSLSA-N 460.556 0.937 0 10 JCAE CN1CCC(NS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)(C(N)=S)CC1 704327068 PHXVEAHAEIEVAC-UHFFFAOYSA-N 452.602 0.979 0 10 JCAE C[C@@H]1Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)cc2NC1=O 728093833 VCCZGEOAVUZORQ-UBHSHLNASA-N 450.469 0.168 0 10 JCAE Cc1c[nH]c(CN2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)c(C)c1=O 952865630 TWKVPOPBEZKZAN-ICSRJNTNSA-N 465.514 0.570 0 10 JCAE O=C(c1ccc(O)nc1)N1CCN(C(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)CC1 1136519085 FGGAYNDVOVGABQ-MJGOQNOKSA-N 456.474 0.415 0 10 JCAE O=C(CN(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1)NC(=O)Nc1ccc2c(c1)OCCO2 1193010893 BMQKJZJYPSICAR-HZPDHXFCSA-N 453.517 0.774 0 10 JCAE CC(=O)N1CCN(c2ccccc2CNC(=O)N2CCC([C@]3(C)NC(=O)NC3=O)CC2)CC1 1221637729 PXBBZGLYWVMUNT-QHCPKHFHSA-N 456.547 0.875 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)[C@@H]2CCS(=O)(=O)C2)C1 1286859134 FURRZLBVFPJYRZ-YESZJQIVSA-N 473.621 0.062 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCCC[C@@H](S(C)(=O)=O)C1 1288276198 HETNCWKUFQQEPH-MRXNPFEDSA-N 490.652 0.132 0 10 JCAE C[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(O)(C(F)(F)F)CC1)N1CCOCC1 1288651352 HUPDZLDYVBWECU-CABCVRRESA-N 481.541 0.795 0 10 JCAE Cc1csc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC(N(C)S(C)(=O)=O)CC2)n1 1290342476 FPKPBRNZNLKAMD-CYBMUJFWSA-N 491.665 0.562 0 10 JCAE Cc1csc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(=O)NC3CC3)CC2)n1 1290342483 FSXPWBQPAFWTMN-CQSZACIVSA-N 482.636 0.102 0 10 JCAE Cc1noc([C@H](C)N2CCN(c3nnc(C(=O)NC(C)C)n3CC3([S@@](C)=O)CC3)CC2)n1 1290901762 BVXJTLSKTHXCKD-BAJJSZBSSA-N 464.596 0.902 0 10 JCAE C[C@H]1CN(C(C)(C)Cn2c(C(=O)N3CCCC3)nnc2N(C)CCNS(C)(=O)=O)C[C@@H](C)O1 1291185524 HSSIXOHWHLEZPV-CALCHBBNSA-N 485.655 0.387 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CC[C@@H](COC)C2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1292054893 BFDGVLBWUKHGID-HZPDHXFCSA-N 456.613 0.951 0 10 JCAE CC[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCn2cccn2)C[C@H](C)O1 1293597305 HPWNSJZAZZNNHL-RCCFBDPRSA-N 467.596 0.902 0 10 JCAE CCN1CCC[C@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(NS(=O)(=O)CC)CC1 1296058503 BJZWGVFCIWVLRL-RDJZCZTQSA-N 491.684 0.281 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(C(=O)N2CCCC2)n1CCN1CCCC(C)(C)C1 1298740137 DFOQLQNLRZUNFV-UHFFFAOYSA-N 455.629 0.622 0 10 JCAE CNC(=O)CCCN(C)c1nnc(-c2cnn(C)c2)n1C[C@H](N1CCOCC1)C(F)(F)F 1299189105 DCKIJENLVQBZMD-HNNXBMFYSA-N 458.489 0.904 0 10 JCAE CNC(=O)N1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2CCS(=O)(=O)NC(C)C)CC1 1299277550 DOADEJNDMZJXAD-UHFFFAOYSA-N 493.590 0.506 0 10 JCAE CNC(=O)N1CCN(c2nnc(Cc3ccncc3)n2CCCN2CCC[C@H]2C(=O)N(C)C)CC1 1299283877 AAAPPSMAKBXWGR-FQEVSTJZSA-N 483.621 0.668 0 10 JCAE COc1ccccc1Cc1nnc(N(C)CC(=O)N2CCOCC2)n1CCNC(=O)C1CC1 1300536140 FQTJJGJGFBHMRU-UHFFFAOYSA-N 456.547 0.699 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2ccco2)C[C@H](C)O1 1301388749 BWSIMGHVWKIFNU-XHSDSOJGSA-N 467.548 0.443 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C1 1301608478 BEUBHOYIHHUYOR-SJORKVTESA-N 478.571 0.944 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCOc2ncccc2F)CC1=O 1301908493 CIIQHNSAYLBXHZ-OAHLLOKOSA-N 482.538 0.088 0 10 JCAE CC(C)[C@](C)(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N[C@H]2CCCC[C@@H]21 1302494787 ANYQDWIPQOOFJX-NWZZKEMCSA-N 484.623 0.265 0 10 JCAE CC(C)N1CCC[C@H](Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCOC[C@H]2C)C1 1303302871 BPXYEUXEQAIBRW-CEXWTWQISA-N 470.640 0.957 0 10 JCAE C[C@H](O)c1ccc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCC(NS(C)(=O)=O)CC2)cc1 1303889599 FLLZSSGLRJVMNO-KBXCAEBGSA-N 462.576 0.849 0 10 JCAE CC[C@H](C)c1nnc(N2CCN(C(=O)[C@H]3CCCN3C)CC2)n1C[C@H]1CCCN1S(C)(=O)=O 1305512062 FGFKUDHLYKYRLV-IPMKNSEASA-N 481.667 0.958 0 10 JCAE CC[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCn2cccn2)CCO1 1306432122 BEONGZGWCCSBAF-IRXDYDNUSA-N 453.569 0.513 0 10 JCAE CN(C)C(=O)CCN1CCC(NC(=O)N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)CC1 1311871773 GZIVEBONGLJRJT-IBGZPJMESA-N 457.641 0.965 0 10 JCAE CCNC(=O)C(C)(C)Cn1c(CNC(=O)c2cccs2)nnc1N1CCO[C@H](C(=O)NC)C1 1313972387 CWAGINJBZYGXED-AWEZNQCLSA-N 477.591 0.383 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(COc3ccc(C)cc3)n2C[C@@]2(O)CCO[C@@H]2C)CC1 1313988774 BXIXURRZRBPJJI-DVECYGJZSA-N 472.590 0.964 0 10 JCAE CNC(=O)CCn1c(C2CCN(c3ncccn3)CC2)nnc1N(C)C[C@@H]1CCN(C(C)=O)C1 1315047965 ATZBPHROXFRUJQ-SFHVURJKSA-N 469.594 0.893 0 10 JCAE COc1ccccc1O[C@H](C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCNC(=O)CC1 1315645351 DCDXTRGEFGZKOS-HZPDHXFCSA-N 463.560 0.983 0 10 JCAE COCCN(C)CCn1c(-c2cc(Br)c[nH]2)nnc1N(C)CC(=O)N1CCOCC1 1316069055 AYFAHPGXPLFOCZ-UHFFFAOYSA-N 484.399 0.909 0 10 JCAE CO[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@](C)(O)c2ccc(F)cc2)C1 1316324492 AGHDUULEHNDMLB-WFXMLNOXSA-N 483.566 0.883 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(-c4cnn(C)c4)n3CCC(=O)N(C)C)C[C@@H]2C)CC1 1359399005 JDBWNTAXAUSBBD-QFBILLFUSA-N 457.583 0.146 0 10 JCAE CC(=O)Nc1ccc(Cn2c([C@@H]3CCOC3)nnc2N2CCN(S(C)(=O)=O)[C@@H](C)C2)cn1 1359406312 AQITUXWYCMAAAL-WMLDXEAASA-N 463.564 0.654 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc([C@@H]2CCC(=O)N2)n1Cc1nncn1-c1ccccc1 1360616842 BETQBACMQSFMMK-ZBFHGGJFSA-N 458.548 0.728 0 10 JCAE O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC[C@@]1(O)CCSC1 1465708656 AHEMHXAIEOWWBY-IBGZPJMESA-N 459.565 0.423 0 10 JCAE CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)N2CCN3C(=O)OC[C@@H]3C2)c1 1476308648 AIIONHXHXQZPMQ-AWEZNQCLSA-N 453.521 0.442 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(CC(=O)NC3CC3)CC2)n1C[C@@]1(O)CCSC1 1497047420 ANRMJUVSYOIOMP-QFIPXVFZSA-N 479.651 0.465 0 10 JCAE CCN(C)C(=O)Cn1c(-c2cccn2C)nnc1N1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 1501409523 CDDQYVPEJBCIMZ-HXUWFJFHSA-N 472.638 0.993 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2ccc(O)cc2)CC1 1502422559 CHQRSTDMRBLRSH-MRXNPFEDSA-N 479.607 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CCN(C)C(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](N2CCCCC2)C1 1501420356 AFMRCXWQBQZGDL-ZWKOTPCHSA-N 483.639 0.154 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc(C(=O)NC(C)C)n1Cc1ccc(N2CCO[C@@H](C)C2)nc1 1502206518 BLAKFOKUGPSQCE-KRWDZBQOSA-N 493.634 0.956 0 10 JCAE CCNC(=O)C1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N[C@H]3CCCC[C@H]32)CCC1 1502395225 ACZNHDCWLDKGIY-HRCADAONSA-N 481.623 0.442 0 10 JCAE CCNC(=O)C1(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCC(S(C)(=O)=O)CC2)CCC1 1502400212 CQUPDBOVCIQWQA-HNNXBMFYSA-N 487.648 0.500 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C)C(=O)C3)n2CC2(O)CCN(C(C)C)CC2)CCOC1 1502713715 ANINNXWQHXPYLN-QFIPXVFZSA-N 450.584 0.444 0 10 JCAE CCOC1CC(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCCN(S(C)(=O)=O)CC2)C1 1502935615 GBXWYUQLHFIPQC-ADKAHSJRSA-N 489.664 0.857 0 10 JCAE CCOCc1nnc(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)n1C[C@@](C)(O)c1ccco1 1503086095 DUXMBXVYRLTGOI-DYESRHJHSA-N 483.591 0.946 0 10 JCAE CCOCc1nnc(N2CCN3C(=O)N(CC(C)C)C[C@@H]3C2)n1CCC(=O)N1CCOCC1 1503115932 DYFVGUXHBAAZGC-SFHVURJKSA-N 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CC(=O)N[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccc(-n3cncn3)c2)C1 1286906332 DHOKAFUXTWROJT-QAPCUYQASA-N 487.590 0.622 0 10 JCAE CC(C)N1CCC[C@@H](Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)CC(=O)N2CCOCC2)C1 1287983092 HKUGWTPVBJDHDR-RTBURBONSA-N 482.651 0.596 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H](CNS(C)(=O)=O)C2)n1CCCC(=O)N(C)C 1288127294 FWCNXGKJBWRFDO-OAHLLOKOSA-N 457.601 0.050 0 10 JCAE C[C@H](CS(C)(=O)=O)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(O)cc1 1288733923 ACOGZMPEOFYZIP-RHSMWYFYSA-N 487.604 0.234 0 10 JCAE C[C@H](N1CCN(c2nnc(CC3CC3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1)C(F)(F)F 1288757174 HTYLWJIHTNFLDJ-GUYCJALGSA-N 451.515 0.853 0 10 JCAE Cc1nnsc1Cn1c(C(=O)NC(C)C)nnc1N1CCC(C(=O)N2CCOCC2)CC1 1289225623 DDQKSJGKXVVILA-UHFFFAOYSA-N 462.580 0.700 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(C(N)=O)CCCC2)CC1 1291835353 GVILCLJDWGJOIU-IRXDYDNUSA-N 474.610 0.312 0 10 JCAE CCc1nnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1CCC(=O)N1CCOCC1 1293137427 BOUITGJBQPJHRI-UHFFFAOYSA-N 480.566 0.739 0 10 JCAE CC[C@H]1C(=O)NCCN1c1nnc(C(=O)NC(C)C)n1CCN1CCN(Cc2ccccc2)CC1 1293216320 HDFOFPISFHOCHU-NRFANRHFSA-N 482.633 0.949 0 10 JCAE CC(C)(C)OC(=O)N1CCSC[C@@H]1CC(=O)N[C@@H]1CC(=O)N(CCN2CCOCC2)C1 1293902414 GDQOKEXJTZJHRL-SJORKVTESA-N 456.609 0.778 0 10 JCAE CCN(CC)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1295540177 AQNUNYFRMPCFHH-IBGZPJMESA-N 497.666 0.486 0 10 JCAE CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(O)CCN(C(C)C)CC2)C[C@H]1C 1296158294 HVHIOYKUONEZQJ-RTBURBONSA-N 468.668 0.946 0 10 JCAE CNS(=O)(=O)CCn1c(-c2cccc(OC)c2)nnc1N1CCCC[C@H](S(C)(=O)=O)C1 1299301480 HMYLMNQDCJOMIA-KRWDZBQOSA-N 471.605 0.906 0 10 JCAE COCC[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2([S@](C)=O)CC2)C1 1301515164 FIWZVDWRCCRPGL-JDWNHOKZSA-N 475.637 0.385 0 10 JCAE CC(C)(C)S(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C[C@@H]2CCCO2)CC1 1302313479 AIUSQISJBDXFFE-DLBZAZTESA-N 468.624 0.744 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@](C)(C(N)=O)C2)n1CC1(N2CCOCC2)CCCCC1 1303827221 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CS(=O)(=O)N1CCN(c2nnc(Cc3ccc(F)cc3)n2CCCN2CCC(O)CC2)CC1 1316353305 BEWGASMGTZSPLD-UHFFFAOYSA-N 480.610 0.936 0 10 JCAE CC(=O)N1CCC[C@@H](Cn2c(Cc3cccnc3)nnc2N2CCCN(S(C)(=O)=O)CC2)C1 1359370994 CDWNSKZQXJPAQI-HXUWFJFHSA-N 475.619 0.994 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(CN4CCCC4=O)n3C[C@@](C)(O)C(C)C)C[C@H]2C)CC1 1359398976 IVRPUEFFDLZLSY-DRMXPCRNSA-N 475.638 0.796 0 10 JCAE CC(C)N(C)C(=O)C1CCN(c2nnc([C@H]3CCOC3)n2CCN2CCCS2(=O)=O)CC1 1360089270 BGGYYNCVNBBYDJ-SFHVURJKSA-N 468.624 0.901 0 10 JCAE CC(C)N1CCN(C2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3C[C@@H]3COCCO3)CC2)CC1 1360683069 BGMRZKCNEBVRNW-AZUAARDMSA-N 499.682 0.299 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](CN3CCOCC3)C2)n1CCN1CCC[C@@H]1C 1360699219 CBIAVGGUGJJJTN-UFYCRDLUSA-N 483.683 0.921 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCCN(C(C)(C)C)CC2)n1CC(=O)NCC(F)F 1360699651 HDHRJPSAICDNSH-CYBMUJFWSA-N 465.571 0.580 0 10 JCAE CN(C)CC1CN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1 1449786376 BUSXKOLSAYZOOM-UHFFFAOYSA-N 456.996 0.973 0 10 JCAE COCCN1C(=O)c2ccc(C(=O)N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)cc2S1(=O)=O 1470226629 DICPSBRKATWGNO-HUUCEWRRSA-N 459.546 0.068 0 10 JCAE CCC(CC)NC(=O)c1nnc(N(C)[C@H](C)[C@@H](C)S(C)(=O)=O)n1C[C@@H]1CCS(=O)(=O)C1 1496691591 BZYDLJMQVCKGMO-KFWWJZLASA-N 477.653 0.889 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)C[C@H]2CCCOC2)CC1 1502309414 DRQRBKJNPKURKT-GUDVDZBRSA-N 471.672 0.777 0 10 JCAE CCOC(=O)N[C@@H](CC(C)C)Cn1c(C(=O)N2CCCC2)nnc1N(C)CC(=O)N1CCOCC1 1502508745 DDGMMENQYMQZSB-SFHVURJKSA-N 493.609 0.970 0 10 JCAE CN(C)C(=O)CCCn1c(-c2cccn2C)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1503364498 HEJSSGPSYXQDFS-UHFFFAOYSA-N 458.567 0.726 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc(Cc3cccnc3)n2Cc2ccc(C(N)=O)nc2)CC1 1503375661 GCOZORSLGATGEU-UHFFFAOYSA-N 463.546 0.016 0 10 JCAE Cn1cnc(Cn2c(-c3cc(Br)c[nH]3)nnc2N2CCC(NS(C)(=O)=O)CC2)n1 1503671107 BHTBADUZHMAFBZ-UHFFFAOYSA-N 484.384 0.731 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2cc(OC)ccc2OC(F)F)CCO1 1503775301 BYIHCDSDTWXIQM-HOCLYGCPSA-N 480.472 0.839 0 10 JCAE COc1ccccc1[C@@H]1CCN(c2nnc(CN3CCCC3=O)n2CCNS(C)(=O)=O)C1 1504394537 HGVWIAHFPKICJJ-MRXNPFEDSA-N 462.576 0.952 0 10 JCAE COC[C@H](Cn1c(C2CCC2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1)OC 1504586816 BOSZSKOIHCOOLX-ZWKOTPCHSA-N 457.597 0.838 0 10 JCAE CS(=O)(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCCS2(=O)=O)CC1 1505125607 DFFKQLDXQIOKQH-HOCLYGCPSA-N 494.661 0.161 0 10 JCAE CS(=O)(=O)N1CCCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCN(CC(F)(F)F)C2)CC1 1505136896 DRAUVHSBUXZJHR-LSDHHAIUSA-N 493.556 0.585 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)NCC(F)(F)F)C[C@@H](C)O1 1505289118 AYGMNGGLIYSJDO-QLFBSQMISA-N 496.556 0.404 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2ccccc2F)CC1 1508219058 FRBHIIJFOJMRHY-QGZVFWFLSA-N 492.577 0.808 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)n1CCCn1ccnn1 1509660402 HMHFGIXTILDDBI-SFHVURJKSA-N 493.638 0.929 0 10 JCAE CC1CCC(N2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CC(=O)N(C)C)CC2)CC1 1512084035 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C[C@H](NS(C)(=O)=O)c1nnc(N(C)CC(C)(C)C)n1CCS(=O)(=O)N1CCSCC1 1541909265 AROBSYCQJORXRU-AWEZNQCLSA-N 482.698 0.749 0 10 JCAE Cc1cccc(OCc2nnc(N3CCN(S(C)(=O)=O)CC3)n2CCCS(C)(=O)=O)c1 1542684482 FNEUHHSBJQXXAR-UHFFFAOYSA-N 471.605 0.682 0 10 JCAE CCCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@](C)(CC)C1 1547255560 AEUBTFGACPJQEA-BEFAXECRSA-N 458.585 0.143 0 10 JCAE CCN(CC(C)C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCc1cnn(C)n1 1547397867 HJXZFFBKVKPPMG-KRWDZBQOSA-N 454.601 0.855 0 10 JCAE CCN1CCC[C@@H]1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1547675906 CYELXWMXZUJQQL-KSZLIROESA-N 454.597 0.006 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2nc(C)cs2)CC1 1548327155 FVDALCNBSRTCOX-MRXNPFEDSA-N 496.663 0.992 0 10 JCAE CCS(=O)(=O)NCCn1c(N2CCC[C@@H](CN(C)S(C)(=O)=O)C2)nnc1C(C)(C)C 1552408599 DFRWUPFREHBBMV-HNNXBMFYSA-N 464.658 0.623 0 10 JCAE COc1ccncc1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](COC(C)C)C1 1555120305 ABSULLBBTLLCPA-NVXWUHKLSA-N 468.580 0.970 0 10 JCAE 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COC(=O)[C@H](C)NC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)N1CCOCC1 25429003 FIWRKKPIQJAFGR-YOEHRIQHSA-N 450.467 0.082 0 10 JCAE biogenic CNCCCN1c2ccccc2CCc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)ccc21 108474778 XJHAOJJEVSPMBA-JQCUPSQQSA-N 458.511 0.804 0 10 JCAE COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@@H](NCc4ccc(CO)o4)CN32)cc1 207624535 DZOSLESZEBLAQM-HMFYCAOWSA-N 456.543 0.908 0 10 JCAE C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 504744195 ICZRAHXRTKGLJB-UCDMJTJXSA-N 453.426 0.856 0 10 JCAE NS(=O)(=O)c1ccc(CCNC(=S)NCCNC(=O)c2cc3ccccc3oc2=O)cc1 586402781 HYHZZYXDDANHSJ-UHFFFAOYSA-N 474.564 0.877 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(S(=O)(=O)c2ccc(CCNC(C)=O)s2)CC1 590068986 HAXAZPSCDXVVOP-UHFFFAOYSA-N 486.641 0.846 0 10 JCAE CNS(=O)(=O)c1ccccc1N1CCN(C(=O)c2ccc(CS(N)(=O)=O)cc2)CC1 590118585 UBILCELSHWDABL-UHFFFAOYSA-N 452.558 0.346 0 10 JCAE Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)[C@H](NS(C)(=O)=O)C(C)(C)C)CC1 1136036145 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1653731131 GNZHBPSPQVAECU-KRWDZBQOSA-N 458.606 0.813 0 10 JCAE CC(=O)N1CCN(CCNS(=O)(=O)c2cc(C(N)=O)c(F)cc2Br)CC1 1659533310 AWPLWSIJKQLDCQ-UHFFFAOYSA-N 451.318 0.130 0 10 JCAE CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H]3CCCCS3(=O)=O)CC2)cc1 1680728602 BOCWMOOQADHKJC-GOSISDBHSA-N 457.574 0.872 0 10 JCAE CN(C)C(=O)[C@H]1CC[C@H](CNC(=O)N2CCC(N(CC(F)(F)F)S(C)(=O)=O)CC2)O1 1685922847 AGRVXVVVMDGLKD-ZIAGYGMSSA-N 458.503 0.620 0 10 JCAE CC(=O)Nc1cccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCS(=O)CC2)c1 1690883652 CTBJYUVMEVXLFI-CYBMUJFWSA-N 454.578 0.464 0 10 JCAE CC(=O)N[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNC(=O)c2ccccc2F)C1 1690899931 ABWXMGLSIJZSKP-GOEBONIOSA-N 495.581 0.562 0 10 JCAE CC(C)CN1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1692431084 BPMCTYPCJVGTHF-SFHVURJKSA-N 467.640 0.460 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCO[C@H](CNC(=O)OC(C)(C)C)C2)n1Cc1cnn(C)c1 1692540980 APRVTNHBOPGJDW-MRXNPFEDSA-N 462.555 0.928 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncc(F)cn3)CC2)n1C[C@@H](C)N(C)C 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452.625 0.971 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc(-c3cnccn3)n2CCCN2CCC(O)CC2)CC1 1728402554 FYPKWVMNBFWAAW-UHFFFAOYSA-N 485.637 0.572 0 10 JCAE CCN1C[C@H](C)N(c2nnc(C(=O)NC(C)C)n2C[C@H]2CCCN2S(C)(=O)=O)C[C@H]1C 1728543975 IAUIFLDWZGNMRT-IXDOHACOSA-N 455.629 0.759 0 10 JCAE CCOC[C@@H]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccn(CC)c2=O)C1 1729106727 GOTMCMOWWHXSDR-HZPDHXFCSA-N 452.581 0.981 0 10 JCAE CCS(=O)(=O)NCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](C)O[C@H](C2CC2)C1 1729224820 DVNKQKFHEUFRJI-IMJJTQAJSA-N 461.610 0.123 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1Cc2ccccc2C1 1729344545 HKLGYOPXWFYGIH-KRWDZBQOSA-N 484.604 0.023 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCc2ccc(C)c(OC)c2)CCO1 1729683307 ANHJLFGLRASVGI-IEBWSBKVSA-N 477.587 0.691 0 10 JCAE COc1ccc(-c2nnc(N3CC[C@@H](S(C)(=O)=O)C3)n2CC2(C(N)=O)CCOCC2)cc1 1730075493 HBQNYFLWTJZIMX-QGZVFWFLSA-N 463.560 0.859 0 10 JCAE COc1cccc(C(=O)NCCn2c(CN3CCCC3=O)nnc2N2CCN(C)C(=O)[C@H]2C)c1 1730209116 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97975344 WKGUYUNJVBVOOQ-YGSHXTJESA-N 478.358 0.382 0 10 JCAE CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@H](O)[C@H]1O 257411365 DXWGBJJLEDQBKS-GBCNUAAFSA-N 474.418 0.621 0 10 JCAE endogenous,in-man O=C(NCCNS(=O)(=O)c1cnc[nH]1)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 585230549 UODAZIITRODWGT-NSHDSACASA-N 456.322 0.620 0 10 JCAE C[C@@H](C(=O)N1CCN(c2cc(N3CCN(C)CC3)ncn2)CC1)N1C(=O)c2ccccc2C1=O 585481202 KVLBVGGIGNQXKN-KRWDZBQOSA-N 463.542 0.562 0 10 JCAE Cn1c(CCC(=O)N2CC(OC(F)F)C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 1139384209 ICKOUHMFTKASBJ-UHFFFAOYSA-N 458.487 0.977 0 10 JCAE COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NCC[C@@]2(O)CCCOC2)c1OC 1164439268 AGLFXJYRVALLTL-FQEVSTJZSA-N 458.533 0.386 0 10 JCAE CN1C(=O)c2cccc3c(S(=O)(=O)NCCC(=O)N[C@@H]4CCS(=O)(=O)C4)ccc1c23 1185411578 CIUNGNDDSQKZEW-GFCCVEGCSA-N 451.526 0.402 0 10 JCAE Cn1cc(N2CC[C@H](NC(=O)NCc3ccc(CN4CCC(C(N)=O)CC4)cc3)C2=O)cn1 1228489348 DKTCICLNLJMHMH-FQEVSTJZSA-N 453.547 0.722 0 10 JCAE CN1CCN(C(=O)NCc2cc(S(N)(=O)=O)ccc2F)[C@@H](CNC(=O)OC(C)(C)C)C1 1230647609 COUQRPBHZBCKHA-AWEZNQCLSA-N 459.544 0.823 0 10 JCAE CN(CCS(C)(=O)=O)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N(C)C1CCCCC1 1298777285 CIDQAPDHFCQOLO-OAHLLOKOSA-N 475.637 0.452 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(C)CC2)C1 1299021115 BLNJIPKJZKSARM-MGPUTAFESA-N 454.597 0.764 0 10 JCAE CNC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2CC(=O)N2CCN(c3ccccc3)CC2)CC1 1299268692 BVRGVGKLAAWUJZ-UHFFFAOYSA-N 497.604 0.227 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(C)C)n3CCCNS(C)(=O)=O)C[C@@H]2C)CC1 1301768547 WVCKVZSDAURHIQ-WMZOPIPTSA-N 455.629 0.330 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(COc3cc(C)cc(C)c3)n2C[C@@]2(O)CCN(C)C2)CCO1 1301910685 FTOFLARZDDUFCX-ZJSXRUAMSA-N 472.590 0.882 0 10 JCAE CO[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2([S@@](C)=O)CCC2)C1 1302396303 AXCWXISAHIFZTO-LBHNULEISA-N 461.610 0.137 0 10 JCAE CC(C)C(=O)NCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H]2CCC[C@@H]21 1302467853 CKYAGMMEVZMENP-IKGGRYGDSA-N 454.597 0.762 0 10 JCAE C[C@@H](Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1)N(C)C 1303683521 AVEPPWKFCYLDRY-HNNXBMFYSA-N 452.523 0.462 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C[C@@H]2CCOC2)C2CC2)n1CC(=O)NCC(F)(F)F 1303818810 DTOQJMRXBQJJIN-NEPJUHHUSA-N 468.502 0.572 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCC(S(C)(=O)=O)CC2)n1CC1(O)CCOCC1 1305761082 COSBALWMSZGRHA-UHFFFAOYSA-N 457.597 0.751 0 10 JCAE CCCNC(=O)CCn1c([C@H]2CCOC2)nnc1N1CCC[C@@H](CN(C)S(C)(=O)=O)C1 1313480379 CLWFHMDEPHLXJX-IRXDYDNUSA-N 456.613 0.806 0 10 JCAE CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ncccc2N(C)C)C[C@@H]1C 1313929641 HXOOIRMHUKUSAG-JKSUJKDBSA-N 450.613 0.928 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(CNC(=O)c3cccs3)n2CC2(O)CCC2)C1 1314006697 BNPLWMCESYVNKG-AWEZNQCLSA-N 468.605 0.703 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(C)CCOCC2)CC1 1314015504 CKEVQKXDEUSDKL-OAHLLOKOSA-N 458.585 0.984 0 10 JCAE CCOCc1nnc(N2CCC(N3CCN(CC)C3=O)CC2)n1C[C@]1(O)CCS(=O)(=O)C1 1314346398 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C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1C[C@H]1CCCS1 1360702337 BZOUUUJDEQDXBG-XHSDSOJGSA-N 472.637 0.612 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)cc2)C1 1446977773 AYWUFJKCQOPOMV-ZDUSSCGKSA-N 454.368 0.268 0 10 JCAE Cc1ccc(NC(=O)CN2CC[S@@](=O)C[C@@H]2c2cnn(C)c2)cc1S(=O)(=O)N(C)C 1460052601 AXOYONQHGOESIS-CQGGRAHPSA-N 453.590 0.723 0 10 JCAE COc1cc(C(C)C)c(S(=O)(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)cc1C 1463526753 FANTYYAIGIMVST-UHFFFAOYSA-N 451.549 0.778 0 10 JCAE O=C(c1ccc(F)cc1O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 1472477891 AWSFZPZALCBRAX-UHFFFAOYSA-N 450.492 0.910 0 10 JCAE Cc1csc([C@H](C)Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN3C(=O)NC[C@@H]3C2)n1 1492636267 AWTWFVZGQHRAPW-KWCYVHTRSA-N 468.609 0.671 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](COC(C)C)C2)c1 1503828044 DSCWYGQPHJZQOO-MJGOQNOKSA-N 492.602 0.816 0 10 JCAE C[C@@H]([C@@H](C)N(C)c1nnc(-c2cccnc2)n1C[C@H]1CCN(S(C)(=O)=O)C1)S(C)(=O)=O 1508432285 GXOHNPWJVUBHNU-PMPSAXMXSA-N 470.621 0.879 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)C2CCN(S(C)(=O)=O)CC2)n1C[C@]1(O)CCC[C@@H]1C 1510148411 GYWDUWPVZLKJPR-YZVOILCLSA-N 492.668 0.300 0 10 JCAE CC(C)N(C)CCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](N2CCCC2=O)C1 1510191477 GOIXBWXRLZKHQR-IAGOWNOFSA-N 455.629 0.820 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](Cn3cccn3)C2)n1C[C@@H]1CCC[C@@H](O)C1 1510223665 ATTBKDFGPUCVMA-MLHJIOFPSA-N 467.596 0.541 0 10 JCAE C[C@H]1CN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CCNS(C)(=O)=O)CCCO1 1512440620 AGOFHZCLTZQFQO-AWEZNQCLSA-N 461.548 0.356 0 10 JCAE CC[C@H](C)c1nnc(N2CCN(C(=O)CN3CCOCC3)CC2)n1Cc1ccc(C(N)=O)nc1 1513002146 HPQPLDAPBVBXAO-KRWDZBQOSA-N 470.578 0.315 0 10 JCAE CN(C)S(=O)(=O)CCn1c([C@@H]2CCCCO2)nnc1N1CC[C@H](C(=O)NCC(F)(F)F)C1 1517020650 BNAUBZSYNHBLOS-KBPBESRZSA-N 482.529 0.916 0 10 JCAE COC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](OC)C(C)C)CC1 1517716106 IBCVSUYABPVRAR-HZPDHXFCSA-N 474.584 0.170 0 10 JCAE CO[C@@H](C)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(S(C)(=O)=O)CC1 1517762027 ALMYNJNFCCKSCQ-AWEZNQCLSA-N 457.578 0.465 0 10 JCAE COCCN(C)CCCn1c(-c2ccc[nH]2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1519108339 DLAAOZHANVQJKO-HXUWFJFHSA-N 458.611 0.984 0 10 JCAE CSC1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN([C@H](C)C(=O)NC3CC3)CC2)CCC1 1519897287 AHBIKJTZPBOVDO-HZPDHXFCSA-N 499.707 0.963 0 10 JCAE CSC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@H](CC(N)=O)C2)CC1 1519972529 CMSKWVLRHHRKAW-LSDHHAIUSA-N 472.637 0.598 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(=O)N3CCCC3)CC2)n1CCCC(F)(F)F 1541943833 FGBAGXSEFQOFLT-HNNXBMFYSA-N 495.572 0.975 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(CC(=O)N(C)C)CC2)n1C[C@@H]1N(C)CCCC1(C)C 1541943921 GSQJVMUOCOCMBC-MSOLQXFVSA-N 498.698 0.219 0 10 JCAE CN(C)CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc2c(c1)N(S(N)(=O)=O)CC2 1542120180 CUMGFUQJAXCWPX-UHFFFAOYSA-N 452.558 0.840 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCNC(=O)CC3)n2CCNS(=O)(=O)c2ccccc2)n1 1543066327 AVVCFGAOYZIATM-UHFFFAOYSA-N 472.575 0.445 0 10 JCAE CCN1CCCC[C@@H]1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1547686691 GQYACOLLVNQDBS-ZACQAIPSSA-N 459.638 0.678 0 10 JCAE CCNC(=O)c1ccc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(CCOC)C(=O)C2)cc1 1547757974 AUDBYXFKUBGVCK-UHFFFAOYSA-N 471.562 0.509 0 10 JCAE CCOC1CC(Cn2c(C(=O)NC(C)C)nnc2N2C[C@H](OC)[C@H](OC)C2)(N2CCOCC2)C1 1548017154 DNMCDVNNSOQJOW-LGKGDEPPSA-N 480.610 0.536 0 10 JCAE CNS(=O)(=O)CCn1c(C2CCC2)nnc1N1CCN([C@H](C)C(=O)N2CCCC2)CC1 1554506815 HIXZHMMRPQSOEL-MRXNPFEDSA-N 453.613 0.228 0 10 JCAE COCC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCSC[C@H]2C)CCOCC1 1555301489 CDZJVUCZLLLZSS-SJORKVTESA-N 489.664 0.996 0 10 JCAE CS(=O)(=O)CC1(Cn2c(C(=O)N3CCCC3)nnc2N2CCC[C@@H](S(C)(=O)=O)C2)CC1 1555800765 HYWBMHUKNVRMQT-OAHLLOKOSA-N 473.621 0.352 0 10 JCAE O=C1CN(S(=O)(=O)c2ccc(C(=O)NCc3ncccc3Br)cc2)CCN1 1558806868 DZWOQSWIWGCNEH-UHFFFAOYSA-N 453.318 0.895 0 10 JCAE CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)C1 1559484766 HXAOMZAAESBEHT-QFBILLFUSA-N 450.580 0.613 0 10 JCAE 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CC1CCC(N(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)N2CCOCC2)CC1 1493478294 GEFLCHNFRWLYER-ACBHZAAOSA-N 498.650 0.875 0 10 JCAE C[C@H]1CN(C(C)(C)Cn2c(CN3CCCC3=O)nnc2N(C)CCS(C)(=O)=O)C[C@@H](C)O1 1494098385 GRKGYDGGUIWASN-CALCHBBNSA-N 470.640 0.769 0 10 JCAE CCc1nnc(Cn2c(C(=O)NC(C)C)nnc2N2CCC[C@@H](CN(C)S(C)(=O)=O)C2)s1 1498543358 FUSIBDRWWXSENE-AWEZNQCLSA-N 484.652 0.986 0 10 JCAE CCCN(C)C[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)NCC2CC2)C1 1500720029 AVRPUSJLMXOENX-MSOLQXFVSA-N 452.625 0.875 0 10 JCAE CCN1CCN([C@H](C)Cn2c(-c3cccc(C)n3)nnc2N2CCN(C(=O)COC)CC2)CC1 1502311876 AOPQYBMDTVHISA-HXUWFJFHSA-N 470.622 0.970 0 10 JCAE COC[C@@H]1CN(c2nnc(Cn3nc(C)cc3C)n2C[C@H]2CCCN2S(C)(=O)=O)CCO1 1504732630 AFPANKURNWHPBG-MSOLQXFVSA-N 467.596 0.415 0 10 JCAE COCCN(C)S(=O)(=O)[C@@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(C)nc2)C1 1504859926 GAWGSWJNZSTXGM-MOPGFXCFSA-N 491.618 0.858 0 10 JCAE Cc1n[nH]cc1CCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](Cn2cccn2)C1 1510435831 APZGFCULBJJFSP-FUHWJXTLSA-N 477.595 0.655 0 10 JCAE CC[C@H](C)[C@@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)OC)CC1)OC 1512757670 GPOZVGNHAGEQQP-GVDBMIGSSA-N 488.611 0.561 0 10 JCAE CCO[C@]1(c2nnc(N3CCCN(S(C)(=O)=O)CC3)n2C[C@]2(OC)CCOC2)CCOC1 1516197097 HUXHICGQHKJPHK-WOJBJXKFSA-N 473.596 0.207 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(=O)CN4CCCC4)CC3)n2C[C@H](C)COC)CCOC1 1516204558 HSQPZKYVJQHISQ-CVDCTZTESA-N 464.611 0.957 0 10 JCAE CCO[C@@]1(c2nnc(N3C[C@H](OC)[C@H](OC)C3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CCOC1 1516217073 BNILQHRAIJTJIY-WWNBULGVSA-N 473.596 0.062 0 10 JCAE CCOc1ccc2c(c1)CN(c1nnc(C(=O)NC(C)C)n1CCS(=O)(=O)NC)CC2 1516303733 DRNXXXKAGWZFHF-UHFFFAOYSA-N 450.565 0.927 0 10 JCAE CCOCc1nnc(N2CCO[C@@H](C(=O)NC)C2)n1C[C@@H](C)N1CCN(c2ccccc2)CC1 1516608156 GTSHUWKWGKGMEF-TZIWHRDSSA-N 471.606 0.977 0 10 JCAE CN(CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1)CC(F)(F)F 1517317064 BTGAVZZBXHYMJF-UONOGXRCSA-N 487.570 0.688 0 10 JCAE CO[C@@H](C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccc(C(N)=O)cc1 1517771636 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489.664 0.777 0 10 JCAE COCCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCCS(=O)(=O)C2)C[C@H]1C 1301870545 FSFMCYBURPJUBK-QZTJIDSGSA-N 468.624 0.496 0 10 JCAE CC(C)C(=O)NCCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(N(C)C)CCCC1 1302458773 IDGYANBCDDBYIG-SFHVURJKSA-N 499.682 0.694 0 10 JCAE O=C(NCCc1nnc2n1CCNC2=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 1303610494 DTIPEJPLWWAMLF-UHFFFAOYSA-N 458.475 0.934 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C[C@@H]3CCCO3)CC2)n1C[C@@H]1CCC=CO1 1303864528 DOTXEZPRLWDYOV-BZSNNMDCSA-N 454.597 0.882 0 10 JCAE Cc1cc(Cn2c(C(=O)NC(C)C)nnc2N2CCN(CC(=O)NCc3ccccc3)CC2)n(C)n1 1304725554 DZYCXSJKCWEPIE-UHFFFAOYSA-N 493.616 0.945 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(C)(=O)=O)CCN1C(=O)OC(C)(C)C 1305187096 CRJKCJSNDISZCJ-CABCVRRESA-N 491.636 0.670 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2cccc(C(=O)N(C)C)c2)CC1 1314642266 BMBLKBNXWUZDGA-LJQANCHMSA-N 482.589 0.190 0 10 JCAE CNS(=O)(=O)CCn1c(N(C)C2CCN(CCn3cccn3)CC2)nnc1C(C)(C)C 1315071146 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JCAE C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)N1CCCC[C@H]1CNS(N)(=O)=O 1569041129 ASOJOGWMIJIVMQ-ZJUUUORDSA-N 453.384 0.803 0 10 JCAE O=C1COc2cc(S(=O)(=O)N3CCN(C(=O)CCc4ncc[nH]4)CC3)c(Cl)cc2N1 1587753829 ASEPLCMNEZEOHD-UHFFFAOYSA-N 453.908 0.860 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc(Cc3csc(C)n3)n2CCNS(C)(=O)=O)C1 1596000240 MZNZIMRLAJPSSX-OAHLLOKOSA-N 455.610 0.488 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3C[C@@H]3CC(F)(F)CO3)C[C@H]2C)CC1 1596267736 LRJYAPHMGHGIRU-BPQIPLTHSA-N 483.564 0.829 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc([C@H]4CCCOC4)n3CCCNS(C)(=O)=O)C[C@@H]2C)CC1 1596268503 YWTZUSWXCKKQTF-YSIASYRMSA-N 497.666 0.100 0 10 JCAE CC(=O)N[C@H]1CCCN(c2nnc(COc3ccccc3F)n2CCS(=O)(=O)N(C)C)C1 1596464527 GFDMJOWSLNVQST-INIZCTEOSA-N 468.555 0.993 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCCN(Cc3cnn(C)c3)CC2)n1C[C@@]1(O)CCO[C@H]1C 1608523165 ASXYXHOWPILSEJ-JTSKRJEESA-N 460.583 0.402 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1C[C@H]1Cc2ccccc2O1 1608604424 DFAQUNLZMDWQAW-DOTOQJQBSA-N 462.576 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452.581 0.359 0 10 JCAE CN(C[C@@H]1CCCOC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCCC1 1298558219 ICVPPMRXUFHURE-DLBZAZTESA-N 457.597 0.779 0 10 JCAE CN(CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)NC2CC2)CC1)CC(F)(F)F 1298668314 BKZCSSUOYGVJGW-MRXNPFEDSA-N 486.543 0.514 0 10 JCAE CNC(=O)CCN(C)c1nnc(-c2cc(Br)c[nH]2)n1CCN1CCN(C(C)=O)CC1 1299201558 CNMJOMXXZIQQNI-UHFFFAOYSA-N 481.399 0.772 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2ccc(F)cc2)nnc1N1CCO[C@H](Cn2cc(C)cn2)C1 1299313486 GMFVIAATNDZMGU-IBGZPJMESA-N 477.566 0.968 0 10 JCAE CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)NCc3ccccc3)CC2)C1 1300384937 CQVFNVHDYNWCFO-GOSISDBHSA-N 458.606 0.227 0 10 JCAE CC(=O)N1CCC(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC3(CC2)COC(=O)N3)CC1 1301662631 CHIFNCFETNKUFY-CQSZACIVSA-N 483.595 0.226 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC3(CCN(C)C3=O)CC2)n1CCS(=O)(=O)CC1CC1 1303376348 BOTVYDDJJUNQBO-UHFFFAOYSA-N 466.608 0.690 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(CC(=O)NC3CC3)CC2)n1C[C@@H](C(C)C)N1CCOCC1 1303407589 HENZJJZXSDAQAL-FQEVSTJZSA-N 490.653 0.174 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C[C@@H]3CN(C(C)C)CCO3)CC2)n1C[C@H]1CCOC1 1303409215 DIWXWPVPPWCWSI-WOJBJXKFSA-N 463.627 0.684 0 10 JCAE CC(C)OCCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)NCC(F)(F)F)CC1 1303569544 CAHAJALBCVZEDO-AWEZNQCLSA-N 461.489 0.455 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ccc(N2CCCC2)nc1 1306242261 GWAVFVKNMWWIQY-NVXWUHKLSA-N 476.607 0.647 0 10 JCAE CC(CO)(CO)NC(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 1312637887 GZRPPJJCGFRPKH-CYBMUJFWSA-N 450.355 0.645 0 10 JCAE CCN1CCN(CCCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC[C@H](CC(N)=O)C2)CC1 1313956541 HIAOHJFNPWHFDP-RTBURBONSA-N 481.667 0.300 0 10 JCAE CCO[C@@]1(c2nnc(N(C)Cc3cnn(CC)c3)n2CCN2CCN(C(C)=O)CC2)CCOC1 1314088234 HEIMBWYHIZPKTQ-QHCPKHFHSA-N 474.610 0.947 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C(=O)OC)CC3)n2CC2(S(C)(=O)=O)CC2)CCOC1 1314133447 DOCDRIUCRXIWPP-LJQANCHMSA-N 457.553 0.396 0 10 JCAE CN(c1nnc(Cc2ccncc2)n1CC(=O)NCC1CC1)C1CCN(S(C)(=O)=O)CC1 1314696919 CQRJSNPMVGKVBI-UHFFFAOYSA-N 461.592 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1871551477 RDCQXRHSCYUOFY-UHFFFAOYSA-N 484.586 0.852 0 10 JCAE COc1ccc(CN=c2nc(N(CCO)CCO)[nH]c(=Nc3ccc4c(c3)C(=O)N(C)C4=O)[nH]2)cc1 1871633525 RFWOTQSDSZSSSS-UHFFFAOYSA-N 493.524 0.097 0 10 JCAE C[C@@H]1CN(c2nc(=NCCOCCO)nc(Nc3ccc(N4CCN(C)CC4)cc3)[nH]2)C[C@@H](C)O1 1871657428 UDMJDRTULXEQCC-RTBURBONSA-N 486.621 0.823 0 10 JCAE CCCOc1ccc(Nc2nc(=NCCCN3CCOCC3)nc(N(CCO)CCO)[nH]2)cc1 1871725935 VBXNAWDMBHLXRA-UHFFFAOYSA-N 475.594 0.751 0 10 JCAE C[C@@H](NC(=O)COc1nonc1C(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccc1 1872710862 NKVRAXMTHCTNTL-CYBMUJFWSA-N 459.484 0.903 0 10 JCAE COC(=O)c1cc(NC(=O)[C@@H](NC(=O)N[C@@H]2CCS(=O)(=O)C2)C(C)C)cc(C(=O)OC)c1 1874008682 AILRXORGWOAAHX-ZBFHGGJFSA-N 469.516 0.709 0 10 JCAE CC(C)(C)OC(=O)NC[C@]1(O)CCCN(C(=O)[C@]2(O)CCN(C(=O)OC(C)(C)C)C[C@H]2O)C1 1890162949 PKXBHDXXMFKBDZ-RTOPAQNCSA-N 473.567 0.597 0 10 JCAE Cc1nnc2ccc(N3CCN(C(=O)[C@H]4CC(=O)N(c5ccc6c(c5)OCCO6)C4)CC3)nn12 1890189687 PRANDSHRWWVLLJ-INIZCTEOSA-N 463.498 0.906 0 10 JCAE Cn1cc(N2CCC(NC(=O)COc3c(F)c(F)c(F)c(F)c3F)CC2)c(=O)n(C)c1=O 1890754128 QOGNSURIURLAPW-UHFFFAOYSA-N 462.375 0.944 0 10 JCAE Cn1cc(N2CCC(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c(=O)n(C)c1=O 1891017266 DMLFKGZPLJUKDJ-UHFFFAOYSA-N 489.598 0.270 0 10 JCAE COc1cc(S(N)(=O)=O)cc(C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)c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n1ncc(NC(=O)[C@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2O)c1I 2254156987 HSBMSEUKZAQYIA-BONVTDFDSA-N 466.276 0.696 0 10 JCAE CO[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)NCC(CO)(CO)NC(=O)OC(C)(C)C 2258303343 KTPIPYRYEKIOJC-GJZGRUSLSA-N 461.556 0.623 0 10 JCAE CN(C[C@]1(O)CCCN(Cc2ccccc2)C1)C(=O)[C@@H]1[C@H](O)[C@H](O)CN1C(=O)OC(C)(C)C 2270926421 AIBYFKGOQTUOOB-ZBNTXBBCSA-N 463.575 0.813 0 10 JCAE O=C(N[C@H](CS(=O)(=O)N1C[C@@H](CO)[C@H](C(F)(F)F)C1)C(=O)O)OCc1ccccc1 2286034068 CEMMGQTYKUUDAN-BFHYXJOUSA-N 454.423 0.798 0 10 JCAE O=C(N[C@H](CS(=O)(=O)N1CC[C@@]2(CCCS2(=O)=O)C1)C(=O)O)OCc1ccccc1 2286056139 SYPZXPQXORYSMG-QAPCUYQASA-N 460.530 0.349 0 10 JCAE C[C@]1(NC(=S)OCC=CCOC(=S)N[C@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1 2294869131 DSFFXUWLJZTQII-IYBDPMFKSA-N 470.660 0.479 0 10 JCAE CNC(=O)[C@]1(c2cccc(Nc3ncc(C)s3)n2)CN(S(=O)(=O)c2cn(C)cn2)CCO1 2297691588 GCHJQIQWRQFXFE-LJQANCHMSA-N 477.572 0.986 0 10 JCAE CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)[C@@](C)(CO)C1 2311665791 AIMNDGWHKSEQGO-UVUXSLJKSA-N 459.540 0.158 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](O)[C@H]1C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1 2311689712 CUBSNQWKMKHBFM-HZSPNIEDSA-N 453.458 0.635 0 10 JCAE CC(C)(C)OC(=O)N[C@@]1(C(=O)NC[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)CCCOC1 2312320399 OMTMHUXXNWOWTK-RPNZERQGSA-N 459.540 0.518 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@@](CO)(C(=O)NC[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2312323176 GTGZAJRYJSPHCU-FQSKDFRHSA-N 459.540 0.063 0 10 JCAE C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCNC(=O)[C@H]1C1CN(C(=O)OC(C)(C)C)C1 2326794845 NBZZRUZKRLSNCK-AEGPPILISA-N 456.540 0.454 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)O)N(C(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2332890042 WYLAQVHHOYVLQB-AICCOOGYSA-N 473.523 0.296 0 10 JCAE CC(C)(CC(=O)O)CC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1Oc1ccc2c(c1)OCO2 25411000 XEMJMIBHRCKPRU-HTLFUODRSA-N 475.458 0.909 0 10 JCAE biogenic Nc1nnc(S(=O)(=O)N[C@]2(C(F)(F)F)NC(=O)N(CCc3ccccc3)C2=O)s1 78397432 IQODNCFJDBMTEW-CYBMUJFWSA-N 450.424 0.452 0 10 JCAE COC[C@@]1(C)O[C@@](C)(n2cnc3c(N)nc(I)nc32)[C@](C)(O)[C@]1(C)O 84848710 MXESHJFCMFDNAU-KBUPBQIOSA-N 463.276 0.623 0 10 JCAE CCOC(=O)c1ccc(NC(=O)Cn2nc([C@@H]3CCCN(S(C)(=O)=O)C3)n(C)c2=O)cc1 103871443 PHMDCQAAVRSOSJ-OAHLLOKOSA-N 465.532 0.536 0 10 JCAE NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12 504799169 ORHJVSMPORUHHI-LRHBPRNXSA-N 482.880 0.865 0 10 JCAE biogenic O=C(CN1C(=O)CCC1=O)N1CCN(C(=O)Nc2ccc(S(=O)(=O)C[C@@H]3CCCO3)cc2)CC1 518754395 JMUNGQYIAOBLAK-KRWDZBQOSA-N 492.554 0.464 0 10 JCAE C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)C(=O)Nc3ccc4c(c3)CCCO4)CC2)C[C@@H](C)O1 522453109 NICDEWKHHSQEEI-HZPDHXFCSA-N 466.560 0.448 0 10 JCAE Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)CCN3C(=O)CCCC3=O)CC2)n1 585471057 CCNHXPZQMVVOJT-UHFFFAOYSA-N 450.565 0.376 0 10 JCAE O=C(CCN1C(=O)c2ccccc2C1=O)NCCNC(=O)N1CCN(c2ccccn2)CC1 586437267 ZHKIPOMNSOAEOD-UHFFFAOYSA-N 450.499 0.716 0 10 JCAE O=C(CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)NCC[C@@H](O)C(=O)O 757271310 SMYGPQMJOLEZCR-LJQANCHMSA-N 455.467 0.593 0 10 JCAE CS(=O)(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@@H](O)C(=O)O 757274965 IOBHHFXEQHUOAE-VQTJNVASSA-N 490.534 0.890 0 10 JCAE COC(=O)[C@@H](NC(=O)CCC(=O)N1CCN(c2ncccn2)CC1)c1ccc2c(c1)CCO2 1138679749 BAGHJTGULVQFIT-NRFANRHFSA-N 453.499 0.871 0 10 JCAE C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3sc(N(C)C)nc3Cl)CC2)C[C@@H](C)O1 1141586407 DJHXXPAPSNZZFO-TXEJJXNPSA-N 452.002 0.974 0 10 JCAE COC(=O)c1cn([C@H]2CCN(C(=O)NCc3ccc(C(=O)N4CCN(C)CC4)cc3)C2)nn1 1220894063 DCVMHPIJIUZFHK-SFHVURJKSA-N 455.519 0.609 0 10 JCAE CC(C)(C)OC(=O)N1CCN([C@@H]2CCCN(C(=O)NC[C@H]3CCCS3(=O)=O)C2)C(=O)C1 1228358971 CZOXJSCYKJRCEH-HZPDHXFCSA-N 458.581 0.817 0 10 JCAE CC(=O)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2c(F)cccc2F)CC1 1286879114 DWIQFWKBTALQMW-IBGZPJMESA-N 498.556 0.800 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@@H](S(C)(=O)=O)C2)n1C[C@H](C(C)C)N1CCOCC1 1288112987 CSWXTMVWNMAXJA-IAGOWNOFSA-N 456.613 0.396 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H](C)[C@H](C)S(C)(=O)=O)n1C[C@H]1CSCCS1 1288772758 FXVVONRRXSLYKW-CRWXNKLISA-N 485.723 0.995 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](N3CCCC3=O)C2)n1CCCN1C[C@@H](C)O[C@H](C)C1 1291287576 FCXYGYRSMFLVKE-AKHDSKFASA-N 497.666 0.589 0 10 JCAE CCc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCNC(=O)C2)s1 1292555375 CWTAEUYCHLLZNJ-HNNXBMFYSA-N 454.578 0.219 0 10 JCAE CCCNC(=O)Cn1c(N2CCC(N(C)S(C)(=O)=O)CC2)nnc1[C@]1(OCC)CCOC1 1294916649 GXFDPOQCIPXJRM-FQEVSTJZSA-N 472.612 0.317 0 10 JCAE CCN1CCC[C@H]1Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1296054477 BGPPUZCAZFOMOD-OALUTQOASA-N 460.627 0.643 0 10 JCAE CCN1CCN([C@@H]2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3Cc3nc(C)cs3)C2)CC1 1296178966 CTQJCMWONYBJCW-IAGOWNOFSA-N 482.680 0.918 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2C[C@@H](C)O[C@H](C)C2)CC1 1296374100 AXOAJUYMAHIGNO-GUDVDZBRSA-N 498.650 0.958 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCSC1 1299191338 BPCGCRMZKBUPDG-GJZGRUSLSA-N 460.626 0.327 0 10 JCAE CO[C@H](Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2ncccc2C(N)=O)CC1)C(C)C 1299676469 FIKCMFUHQGXQAL-DLBZAZTESA-N 456.551 0.721 0 10 JCAE CO[C@@H]1CCC[C@H]1Cn1c([C@H]2CCC(=O)N2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1300735658 BBKMAIAWCRKDMZ-USXIJHARSA-N 454.597 0.905 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(C4CC4)n3CCCS(C)(=O)=O)C[C@H]2C)CC1 1301707348 CBRHWOMPHKVWEK-VQIMIIECSA-N 452.625 0.969 0 10 JCAE COCCN1C[C@H](Cn2c(C)nnc2N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)CC1=O 1301859929 GJTRWEUACQPAEP-GOEBONIOSA-N 450.565 0.926 0 10 JCAE COCCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCN(C3CC3)C2)C[C@@H]1C 1301874194 GHMAWIURWMAQAT-BZSNNMDCSA-N 469.656 0.530 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(-c2cccnc2)n1CCN1CCCS1(=O)=O 1301987036 GRLRYCNGZRRQRE-HUUCEWRRSA-N 456.594 0.633 0 10 JCAE CC(C)CN1CCO[C@@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC[C@@H]3NC(=O)OC[C@H]3C2)C1 1303200399 BHOKNQSWGSEPBX-TVFCKZIOSA-N 499.638 0.180 0 10 JCAE C[C@@H](CN1CCOCC1)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCOCC2(CCC2)C1 1303753678 DSGFFGVBCIAHPY-ZWKOTPCHSA-N 470.640 0.864 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3ncc(F)cn3)CC2)n1CCCC(=O)NC1CC1 1303862115 IFAZMOMNMAFSDN-CQSZACIVSA-N 495.585 0.203 0 10 JCAE Cc1ncsc1CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCNS(C)(=O)=O 1304069860 BXYWFVWWXHPFEO-ZDUSSCGKSA-N 462.623 0.173 0 10 JCAE CC[C@@]1(C)CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCS(=O)(=O)N(C)C)C1 1305873106 FNNZYTAVERCMPY-YJBOKZPZSA-N 478.641 0.129 0 10 JCAE Cc1cc(N2CC[C@H](NC(=O)NC[C@@H](NS(=O)(=O)N(C)C)C3CCCC3)C2=O)n(C)n1 1312126617 AFZTYINCFCFLOM-JKSUJKDBSA-N 455.585 0.088 0 10 JCAE CCN1CCCC[C@H]1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)NC(C)C)CC1 1313909236 CKDFOAFSNDHVJG-UXHICEINSA-N 495.694 0.701 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCSC2)C1 1314001427 GFPFWAXNSWAYIJ-MELADBBJSA-N 466.655 0.159 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc(CNC(=O)c3cccs3)n2CC(=O)NCC(F)(F)F)C1 1314993549 IBGGBDGXRDWSNC-GFCCVEGCSA-N 487.508 0.911 0 10 JCAE CNC(=O)CCn1c([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1N1CCO[C@@H](C(=O)NC)C1 1315048270 CWTOSXMDALQPRQ-HZPDHXFCSA-N 479.582 0.480 0 10 JCAE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)cc1 1458330088 GCVFOYWHOMMFLX-UHFFFAOYSA-N 458.500 0.789 0 10 JCAE CS(=O)(=O)[C@H]1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC(F)(F)F)cc2)C1 1463587210 FLKMTVMVFFCIPF-LBPRGKRZSA-N 450.482 0.335 0 10 JCAE CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NS(C)(=O)=O)CC2)cc1 1466837469 HRRKTGHEJNMHPP-UHFFFAOYSA-N 459.590 0.793 0 10 JCAE Cc1nn(C)c2[nH]c(=O)c(CCC(=O)N[C@@H](CS(=O)(=O)N(C)C)C(F)(F)F)c(C)c12 1472560354 FGNVTKYJKBHMCF-LBPRGKRZSA-N 451.471 0.750 0 10 JCAE Cc1cccc(-c2nnc(N3CCC(NS(C)(=O)=O)CC3)n2C[C@H]2CCCS(=O)(=O)C2)n1 1492510941 HZHNEJLLKHMCNM-MRXNPFEDSA-N 482.632 0.991 0 10 JCAE C[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(S(C)(=O)=O)cc2)CCO1 1494362143 FTJPNOBDRURSCY-YJBOKZPZSA-N 499.615 0.288 0 10 JCAE CCc1nnc(N2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1498974331 AJSIGSHRSNQBGX-UZLBHIALSA-N 466.539 0.930 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)CC2CC2)CC1 1502502132 CLBYSWJOLSMKFY-MRXNPFEDSA-N 489.620 0.284 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CCCN(C)C(C)C)CCO1 1503775406 DOOUKLOQHOIEHB-LJQANCHMSA-N 482.589 0.874 0 10 JCAE COC(=O)N1CCC(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@H](OC)C2)CC1 1503887941 BQIDDPPTYDGDBX-IRXDYDNUSA-N 486.595 0.315 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C[C@@H]3CCCO3)CC2)n1C[C@H]1CCCCS1(=O)=O 1509688349 GWRATHKXIJFMOF-ZWKOTPCHSA-N 468.624 0.685 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C[C@H]3CCCO3)CC2)n1CCn1cc(Cl)cn1 1510212034 BXZSYPOPGCNPOW-DOTOQJQBSA-N 487.030 0.739 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cccc(O)c3)CC2)n1C[C@@]1(O)CCSC1 1510216970 FKAVGGXYELEAPG-QRWLVFNGSA-N 482.632 0.789 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@](C)(O)c2ccc(F)cc2)CCO1 1512467986 HQCGYLOWSCORHW-YWMUFLPLSA-N 483.566 0.883 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(C(=O)[C@H]3CCCN3C)CC2)n1CCCS(C)(=O)=O 1513393034 BBQNJNFCPSJKPY-GOSISDBHSA-N 497.666 0.374 0 10 JCAE CCCN(C)C[C@@H]1CCN(c2nnc(Cc3cccnc3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1514625174 FDKBKUGWHRCCPJ-UGKGYDQZSA-N 462.620 0.982 0 10 JCAE CCN(CC)[C@H](C)Cn1c([C@@H]2CCC(=O)N2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1515506413 AKKGLRKNOPGBLI-WBVHZDCISA-N 455.629 0.820 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2c(CC)nn(C)c2CC)CC1 1515999461 HMUMZCCRPNALGC-OAHLLOKOSA-N 495.654 0.646 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C)C(=O)[C@H]3C)n2CC2(N(C)C)CCOCC2)CCOC1 1516212842 DXVNJNDBJCFLJT-VGSWGCGISA-N 450.584 0.708 0 10 JCAE 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JCAE CCNC(=O)CN1CCN(S(=O)(=O)c2cc(OC)c(Br)cc2OC)CC1 1666344161 BXAYJHGNALZLES-UHFFFAOYSA-N 450.355 0.909 0 10 JCAE C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4c3OCCC4)CC2)C[C@@H](C)O1 1666349128 FAVYDHZDWQMTRE-IYBDPMFKSA-N 459.590 0.672 0 10 JCAE COc1ccc(S(=O)(=O)N2CCC(NC(=O)N3CC[C@H](O)[C@@H](CO)C3)CC2)cc1OC 1677880248 BKKVGMDRGVOSBR-PBHICJAKSA-N 457.549 0.242 0 10 JCAE C[C@@H](NC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1)[C@H](c1ccccc1)N(C)C 1682368885 GCDUOIPLNIDVFT-UYAOXDASSA-N 452.625 0.497 0 10 JCAE Cn1nc2c(cc1=O)CN(C(=O)NC[C@@H](Cc1cccc(F)c1)C(=O)N1CCOCC1)CC2 1686368175 AQGACWVQHXVSHJ-QGZVFWFLSA-N 457.506 0.705 0 10 JCAE CCN(C[C@H]1CCCO1)c1nnc(C(=O)Nc2ccccn2)n1C[C@]1(O)CCS(=O)(=O)C1 1695714723 GGFQNXSMKVRGMN-FOIQADDNSA-N 464.548 0.480 0 10 JCAE CCOCc1nnc(N2CCN(C(=O)OCC)CC2)n1CCc1ccc(S(N)(=O)=O)cc1 1696330152 HPDQMEWEHYQKPY-UHFFFAOYSA-N 466.564 0.983 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc([C@H]2CCC(=O)N2)n1CCOc1ccc(Cl)cc1 1696827191 DUNJHGZXXOCUEX-OAHLLOKOSA-N 456.956 0.947 0 10 JCAE 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COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c2)cc1 1169677975 FHAHQONOAPBETD-QZTJIDSGSA-N 454.526 0.692 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)Cc2ncc(Cl)n2C)n1C[C@@H]1CCS(=O)(=O)C1 1288783963 GQSLMAVLJVBLLY-NEPJUHHUSA-N 480.016 0.346 0 10 JCAE CC[C@H](C)NC(=O)CCn1c(-c2cccnc2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1291803458 CUDVELCTQLGIRW-IBGZPJMESA-N 484.605 0.626 0 10 JCAE CCCO[C@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NCC2CC2)CC1 1295001835 HEBLTQYCIZBUJH-RBUKOAKNSA-N 498.650 0.923 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC[C@H]2CCCCO2)CC1 1298014592 CCGACNIRRKZWKG-QZTJIDSGSA-N 468.624 0.350 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCOC3(CCCC3)C2)n1C[C@H]1CCCN1CCCO 1303867100 FWAJPQVVWRBXAI-ZWKOTPCHSA-N 470.640 0.885 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@]3(CCO[C@H]3C)C2)n1CCC(=O)N1CCCCC1 1303869807 BOUMVTIGCUKSFF-XGHQBKJUSA-N 484.623 0.675 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCNC(=O)C3)n2CCNS(=O)(=O)c2ccc(C)s2)n1 1304762868 FTZAZCUZDAPQNJ-UHFFFAOYSA-N 478.604 0.424 0 10 JCAE CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(CS(C)(=O)=O)CC1)[C@H]1CCS(=O)(=O)C1 1313603033 DYFROIBWYIGLNB-CABCVRRESA-N 494.661 0.018 0 10 JCAE CN(C)C(=O)[C@@H]1CCCN1CCCn1c(C(=O)N2CCCC2)nnc1N1CCC[C@@H](CC(N)=O)C1 1314629957 CVLBPCWIYGPQOI-OALUTQOASA-N 488.637 0.549 0 10 JCAE CN(C)[C@H](Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](CN(C)S(C)(=O)=O)C1)C1CC1 1314648189 DOIXSLWVTAAHDG-CGTJXYLNSA-N 467.640 0.677 0 10 JCAE CN(Cc1ccccc1F)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C1CC1 1314747517 FJTLYSPOYWBWNI-SFHVURJKSA-N 480.566 0.913 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(CCc3ccc(OC)cc3)n2CCCS(C)(=O)=O)CCO1 1315018715 GXTFSOQRUHLLSQ-SFHVURJKSA-N 465.576 0.458 0 10 JCAE COC(=O)N1CCN(c2nnc(Cn3nc(C)cc3C)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1315123997 GNVDRWSKOSFPHE-KRWDZBQOSA-N 480.595 0.310 0 10 JCAE COc1ccccc1Cc1nnc(N(C)CCN2CCOCC2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1315617788 IDRNHAUMIZVVCA-LJQANCHMSA-N 492.646 0.927 0 10 JCAE CO[C@@H]1COCC[C@H]1Cn1c(C(=O)Nc2ccccn2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1315730230 DEGAUOKOVFJUPK-HRCADAONSA-N 464.548 0.600 0 10 JCAE CO[C@H]1CN(c2nnc(Cc3ccccc3F)n2CC2(O)CCS(=O)(=O)CC2)C[C@H]1OC 1316332982 DIRJIMHTYWSHGE-HDICACEKSA-N 468.551 0.798 0 10 JCAE CC(=O)N1CCC(Cn2c(Cc3csc(C)n3)nnc2N(C)CCNS(C)(=O)=O)CC1 1359366671 PYLMJCKTQCUMQE-UHFFFAOYSA-N 469.637 0.878 0 10 JCAE CC(C)C(=O)NC[C@@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(O)CCOCC2)C1 1359628597 GTZJXFDHEAJYMR-ZWKOTPCHSA-N 483.635 0.710 0 10 JCAE CC(C)OC[C@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCCN2S(C)(=O)=O)CCO1 1360371552 FGHNMWGBBKNJJU-ZACQAIPSSA-N 470.596 0.283 0 10 JCAE C[C@@H](CN1CCOCC1)Cn1c(C(=O)N2CCCC2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1360601705 FLEFKCTUCGRGGN-SFHVURJKSA-N 497.666 0.343 0 10 JCAE CCN1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)c2)CC1 1440891212 DEVVMOSLVCOMPO-QGZVFWFLSA-N 456.565 0.837 0 10 JCAE NC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2F)CC1=O 1451190697 GMSWGBZWKWVILA-UHFFFAOYSA-N 452.439 0.535 0 10 JCAE CCC(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(OCC(N)=O)CC1 1494756619 HLCWBBRIZNQCAO-INIZCTEOSA-N 472.612 0.518 0 10 JCAE CCc1nnc(N2CCN(CC(=O)N[C@@H]3CCC[C@H](C)C3)CC2)n1CCS(=O)(=O)NC 1499173944 BVAGOTSKLVVCQB-DLBZAZTESA-N 455.629 0.207 0 10 JCAE CCCNC(=O)[C@@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2CC2(O)CCS(=O)(=O)CC2)C1 1501085236 HPTSUGMOLAJRSU-QGZVFWFLSA-N 496.634 0.196 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2c(C)nn(C)c2C)C1 1502476594 BYYKXPUXVKKXSO-JKSUJKDBSA-N 485.636 0.097 0 10 JCAE CCO[C@]1(c2nnc(N3CCS(=O)(=O)CC3)n2C[C@H](C)CN2CCOCC2)CCOC1 1502735896 BHFVNIVLSSUJNA-YLJYHZDGSA-N 457.597 0.133 0 10 JCAE CCO[C@]1(c2nnc(N3CCS(=O)(=O)CC3)n2CCn2cc(Br)cn2)CCOC1 1502739322 ABGHZYWAQRDJAT-QGZVFWFLSA-N 489.396 0.824 0 10 JCAE CCS(=O)(=O)C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)CCCO1 1503242603 GKERBLSYQSWNGD-BXWFABGCSA-N 493.652 0.440 0 10 JCAE CCS(=O)(=O)N(C)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@]2(O)CCO[C@H]2C)CC1 1503265508 BZBKZTJRKOEFKC-UVFQYZLESA-N 470.596 0.019 0 10 JCAE CS(=O)(=O)NC[C@H]1CCCN(c2nnc([C@H]3CCOC3)n2CC(=O)NCC(F)(F)F)C1 1505142552 FLEKNLZCEBOYGC-OLZOCXBDSA-N 468.502 0.226 0 10 JCAE CC(=O)NC1CCC(N(C)c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)N(C)C)CC1 1508299714 DJVUXWRFWYZSSF-JEYLPNPQSA-N 457.601 0.250 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(CC2CCCC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1508436547 DMMAJAQFNDLGOU-CLCXKQKWSA-N 462.638 0.818 0 10 JCAE C[C@@H]1C[C@H](Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)CCO1 1512027933 FQXGWZLCGXKTRJ-VQHPVUNQSA-N 491.636 0.049 0 10 JCAE CN(C)C(=O)CCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCOC(C)(C)C 1516959147 GCPBYGRHQUKTBZ-MRXNPFEDSA-N 474.628 0.731 0 10 JCAE CNC(=O)c1cccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](COC(C)C)C2)c1 1517496468 DGNUWHBYTBLBBB-VQIMIIECSA-N 494.618 0.926 0 10 JCAE CNC(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(CC(=O)N(C)C2CCCCC2)CC1 1517593411 HQBLHVZRHPHBKV-UHFFFAOYSA-N 471.610 0.728 0 10 JCAE COc1ccccc1CN(CCO)c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1cnn(C)c1 1518491907 DOGFYBVFBSBRQB-SFHVURJKSA-N 460.560 0.970 0 10 JCAE COC[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cccc(OCC(N)=O)c2)C1 1518891361 AWEZZAKPBMAXER-DLBZAZTESA-N 463.560 0.565 0 10 JCAE COC[C@H]1CN(c2nnc(C(=O)NC(C)C)n2Cc2ccc(N3CCOCC3)nc2)CCO1 1518897162 GQVRYLYUKZBUMQ-GOSISDBHSA-N 459.551 0.548 0 10 JCAE COCCN1C[C@@H](Cn2c(C(=O)Nc3ccccn3)nnc2N2CCCN(C(C)=O)CC2)CC1=O 1519188908 BXOZYWFRXISLSO-SFHVURJKSA-N 484.561 0.479 0 10 JCAE COCCN1C[C@@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCOCC3(CCC3)C2)CC1=O 1519189474 FXQBQZDQCWRZDD-SJORKVTESA-N 484.623 0.390 0 10 JCAE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](C)CN2CCCC2)CC1 1519219080 GUHDEXQBCXUIJQ-RTBURBONSA-N 454.641 0.681 0 10 JCAE C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CCS(=O)(=O)N(C)C)CCN1C(=O)OC(C)(C)C 1520716019 DRRSLIFEGDVUSR-MRXNPFEDSA-N 499.638 0.738 0 10 JCAE CC[C@@H](C)c1nnc(N2CCN(CC(=O)NC3CC3)CC2)n1CCS(=O)(=O)N1CCSCC1 1545552467 BPYWCRZXNKGINI-QGZVFWFLSA-N 499.707 0.571 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(N2CCOCC2)CCCCC1 1546573597 DIYJHVQEFQQZHB-QZTJIDSGSA-N 497.666 0.638 0 10 JCAE CN(C)C(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1 1552731187 FEWKARKRZIQDQK-YOEHRIQHSA-N 493.565 0.808 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc(Cc2cccnc2)n1CCc1ccc(S(N)(=O)=O)cc1 1554126503 HXJBGJPQNWAKKV-UHFFFAOYSA-N 499.597 0.449 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)Oc2ccc(F)cc2)CC1 1554492182 BOHZJQVWCLFGDY-GJZGRUSLSA-N 483.570 0.956 0 10 JCAE COC[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](C)O[C@]2(CCO[C@H]2C)C1)OC 1555255478 FROMIIOYKVYXCS-SAGLZJIZSA-N 458.581 0.614 0 10 JCAE O=C(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)NCCN1CCCCC1 1556608219 FGONMFFIYLGAAL-UHFFFAOYSA-N 454.568 0.945 0 10 JCAE CC(C)NC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCS(C)(=O)=O)CC1 1610244558 GFCNIOBKMHDKMV-KRWDZBQOSA-N 492.668 0.013 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1C[C@H](C)O[C@]2(CCO[C@@H]2C)C1 1610292426 BZMNADOOIZDVPB-RZQQEMMASA-N 465.580 0.836 0 10 JCAE C[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)NCC2CC2)CC(C)(C)O1 1612950026 DUMUFILCCVZGAE-GDBMZVCRSA-N 470.596 0.141 0 10 JCAE CCCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)c2cc(C)oc2C)CC1 1614983322 CGSRENUEOHAKHY-QGZVFWFLSA-N 492.602 0.879 0 10 JCAE CCN(CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@](C)(c2cnn(C)c2)C1)S(C)(=O)=O 1615623738 DUOMZROXPCBDDF-UTKZUKDTSA-N 494.622 0.386 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(C(=O)NC(C)C)n2CCNC(=O)c2cccs2)C1 1615969704 ICTFYSHXWDNNEX-CQSZACIVSA-N 483.620 0.426 0 10 JCAE CCO[C@]1(c2nnc(N(C)[C@@H]3CCS(=O)(=O)C3)n2Cc2cccc(C(N)=O)c2)CCOC1 1616136304 DIHPPJOZSJRRPL-DYESRHJHSA-N 463.560 0.701 0 10 JCAE CC(=O)N1CCN(C(=O)CCNC(=O)c2ccn(CCCNC(=O)OC(C)(C)C)n2)CC1 1616413652 KFPAEXXEAAODPH-UHFFFAOYSA-N 450.540 0.609 0 10 JCAE COc1ccc(-c2nnc(N3CCN(CC(=O)N(C)C)CC3)n2CCCn2ccnn2)cc1 1619208192 DRCYTUGCFGLLGR-UHFFFAOYSA-N 453.551 0.846 0 10 JCAE CO[C@H]1COCC[C@@H]1Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCS(=O)CC1 1619537106 GEPDVDNONIRLKM-AEFFLSMTSA-N 468.601 0.969 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0.468 0 10 JCAE CCn1cccc(C(=O)N[C@@H](CCSC)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1=O 1861274979 BKWMOPZGTSYCAJ-SFHVURJKSA-N 480.612 0.726 0 10 JCAE CCOC(=O)c1ccc(N2C[C@H](C(=O)N3C[C@@H](O)C[C@@H]3C(=O)NCc3ccncc3)CC2=O)cc1 1861612860 QZUXGWOLVNTJBD-HLAWJBBLSA-N 480.521 0.889 0 10 JCAE CC[C@](C)(NC(=O)[C@@H]1CC(=O)N(c2ccccc2C(=O)OC)C1)C(=O)N1CCN(C(C)=O)CC1 1862176665 APNOESLIGZTRKM-OSPHWJPCSA-N 472.542 0.802 0 10 JCAE CCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)[C@H]2CC(=O)N(c3ccccc3C(=O)OC)C2)CC1 1862180615 RLHIDCANEYUJSY-CVEARBPZSA-N 474.514 0.632 0 10 JCAE CC(=O)NCCN1C(=O)C(NCc2ccc(S(N)(=O)=O)cc2)=C(c2ccccc2Cl)C1=O 1863776438 APCOSJHJOVIWAK-UHFFFAOYSA-N 476.942 0.993 0 10 JCAE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1C(=O)O)C(C(=O)NCc1ccccn1)=C(N)O2 1865717020 NKLFVLLFNMKSGH-HNNXBMFYSA-N 463.450 0.188 0 10 JCAE CCCOc1cccc([C@H]2C(C(=O)NCCCN(C)C)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 1865719004 QZQLAJTXISTSDT-KRWDZBQOSA-N 471.558 0.635 0 10 JCAE CN(C)CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1c(F)cccc1Cl 1865719254 VYUSASZBOQJFGK-AWEZNQCLSA-N 465.913 0.639 0 10 JCAE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cl)cc1Cl)C(C(=O)NCCCO)=C(N)O2 1865719867 GBJUQDZODKPGAB-LBPRGKRZSA-N 455.298 0.584 0 10 JCAE CCOc1ccc([C@H]2C(C(=O)NCCCn3ccnc3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865720422 AMWZCJFVVAVPMA-KRWDZBQOSA-N 480.525 0.580 0 10 JCAE CCOCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1C(=O)O 1865722074 JORRSEKETBIZGF-AWEZNQCLSA-N 458.471 0.020 0 10 JCAE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1)C(C(=O)N(CCN)C(=O)OC(C)(C)C)=C(N)O2 1865725590 KMNZTXVBBWLFQK-AWEZNQCLSA-N 471.514 0.501 0 10 JCAE COc1cccc([C@H]2C(C(=O)N3CCC(C)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1O 1865733475 DFYGWQYMGBXRAX-HNNXBMFYSA-N 456.499 0.751 0 10 JCAE O=C(N[C@@H](CO)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1n[nH]c2c1CCCC2 1866852212 XDTUJDMYKHPERF-KRWDZBQOSA-N 485.526 0.609 0 10 JCAE CC(=O)NCC(=O)Nc1nc(N2CCN(c3ccccc3)CC2)nn1[C@H]1CCS(=O)(=O)C1 1869966235 YFXRNSBSIACHOY-KRWDZBQOSA-N 461.548 0.039 0 10 JCAE Cn1nc(N2CC(O)C2)nc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O 1870001212 UBYBRMJJLNJGLR-UHFFFAOYSA-N 476.449 0.773 0 10 JCAE O=C(CCc1ccc(Cl)cc1)Nc1nc(N2CCN(CCO)CC2)nn1[C@H]1CCS(=O)(=O)C1 1870015690 MFGWJEYVUGULNX-SFHVURJKSA-N 497.021 0.977 0 10 JCAE CCOC(=O)CCCOc1cn(CCN2CCOCC2)c(CN2CCN(C(C)=O)CC2)cc1=O 1870367972 FSCDRNCIYIDIFO-UHFFFAOYSA-N 478.590 0.567 0 10 JCAE CCCCN(CC)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1CCO 1870429470 AQFGHHARYHQBLR-UHFFFAOYSA-N 471.562 0.957 0 10 JCAE COCCCn1cc(OCC(=O)Nc2ccccn2)c(=O)cc1CN1CCN(CCO)CC1 1870499693 NEJVWEYIOKBDQJ-UHFFFAOYSA-N 459.547 0.407 0 10 JCAE COCCCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CN1CCC(N(C)C)CC1 1870585472 LVXDEBGOECRDTK-UHFFFAOYSA-N 450.580 0.648 0 10 JCAE C[C@@H]1CN(Cc2cc(=O)c(OCC(N)=O)cn2Cc2ccc(S(N)(=O)=O)cc2)C[C@@H](C)O1 1870668189 UANABIYFZNGYHK-HUUCEWRRSA-N 464.544 0.017 0 10 JCAE CNC(=O)COc1cn(Cc2ccncc2)c(CNc2ccc(S(N)(=O)=O)cc2)cc1=O 1871015936 IEQBKNMNSKMZPE-UHFFFAOYSA-N 457.512 0.676 0 10 JCAE CCOc1ccc(NCc2cc(=O)c(OCC(=O)NCCCO)cn2CCNC(C)=O)cc1 1871263211 PTUDQOSIAOLBCQ-UHFFFAOYSA-N 460.531 0.873 0 10 JCAE CN(C)[C@@H](CN=c1nc(N2CC(O)C2)[nH]c(=Nc2ccc3c(c2)OCO3)[nH]1)c1ccc(O)cc1 1871537468 MSTUSARMMMRXJJ-SFHVURJKSA-N 465.514 0.789 0 10 JCAE COc1cccc(N=c2[nH]c(N3CCN(c4ncccn4)CC3)nc(=NCCN(C)C)[nH]2)c1 1871665627 CRPONYUHSZUESX-UHFFFAOYSA-N 450.551 0.558 0 10 JCAE CCN(CC)CCCN1C[C@H](C(=O)N2CCC(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)CC1=O 1872933421 WPGRJIJEHALFOV-MOPGFXCFSA-N 470.636 0.109 0 10 JCAE NS(=O)(=O)c1ccc(CN2C[C@H](C(=O)N3CCc4nc[nH]c4[C@@H]3c3ccncc3)CC2=O)cc1 1872976675 QBVIDSFPNWBOAJ-VGSWGCGISA-N 480.550 0.975 0 10 JCAE COc1ccc(CN2C[C@H](C(=O)N3CCN(S(=O)(=O)c4c(C)n[nH]c4C)CC3)CC2=O)cc1 1873011128 KGLGLYCSORTNNL-GOSISDBHSA-N 475.571 0.917 0 10 JCAE COc1ccc(N2C[C@@H](NS(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2=O)cc1 1891494501 HQBKXTWUHUXEEV-ZDUSSCGKSA-N 458.496 0.330 0 10 JCAE CN(C)S(=O)(=O)N1CCC(CNC(=O)C[C@@H]2CSc3nc4c(c(=O)n32)CCC4)CC1 1891679549 INKJFSGQYKOPSY-CQSZACIVSA-N 455.606 0.404 0 10 JCAE O=C([C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)CCO1)N1CCOCC1 1892042720 DZDQHXQCFMWSRZ-CABCVRRESA-N 492.019 0.888 0 10 JCAE CSCC[C@@H](O)CNC(=O)CN(C)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892151337 UGFYEDIPRKJULC-MRXNPFEDSA-N 459.590 0.010 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCCn1cc(I)cn1 1908248140 OOLCQDOOZXLGAW-NWDGAFQWSA-N 450.277 0.974 0 10 JCAE CC(C)(C)OC(=O)NC[C@@]1(CO)COCCN1C(=O)C[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 1965275864 SRUDDQUAEFDCJX-FGZHOGPDSA-N 473.567 0.863 0 10 JCAE O=C(NCCNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)C1CCC(Cn2cnnn2)CC1 2068663408 IOTBAKLTXULTOX-MHJFOBGBSA-N 453.547 0.761 0 10 JCAE CC[C@H](CNC(=O)OC(C)(C)C)[C@H](CN)N1C[C@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C1 2074326462 VKENKKISCXSXRC-SYQHCUMBSA-N 453.506 0.719 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)[C@H](NC(=O)CC2(O)CN(C(=O)OC(C)(C)C)C2)C1 2080659078 VRQNIGIVWWFCNI-KGLIPLIRSA-N 477.580 0.507 0 10 JCAE COC(=O)C1(NC(=O)OC(C)(C)C)CC(NC(=O)C2(CO)CN(C(=O)OC(C)(C)C)C2)C1 2080810072 NZDLLNHNHUBCKK-UHFFFAOYSA-N 457.524 0.931 0 10 JCAE Cn1[nH]c(CNC(=O)OC(C)(C)C)nc1=NC(=O)[C@@H]1C[C@@H](O)CCN1C(=O)OC(C)(C)C 2080906713 NAEDAWFAKWAGLS-STQMWFEESA-N 454.528 0.961 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H](O)CCC(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 2080980489 GLOSLQUMIIDEGS-HNNXBMFYSA-N 458.556 0.848 0 10 JCAE O=C(NC[C@H]1CC2(CCC2)CN1C(=O)[C@H]1CCc2nn[nH]c2C1)c1cc2n(n1)CCNC2=O 2087913134 ZKLRIWHRRWEFLC-UONOGXRCSA-N 452.519 0.051 0 10 JCAE CC(C)(C)OC(=O)N[C@@]1(C(=O)N2CCNC(=O)[C@H]2CC(=O)O)CCN(Cc2ccccc2)C1 2123782987 CGUSYXGTONHUDM-HXOBKFHXSA-N 460.531 0.958 0 10 JCAE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 2124078974 WWPQUILQDGIUQF-VYDXJSESSA-N 472.583 0.996 0 10 JCAE CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H]2CS(=O)(=O)C[C@H]21 2136132075 DPGITNXDIYEMAQ-CAOSSQGBSA-N 489.591 0.602 0 10 JCAE CC(C)(C)OC(=O)NC[C@@H]1[C@H](C(=O)NC[C@@H]2[C@@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C1(F)F 2218607331 AVOHEDQYPKZESK-DHGKCCLASA-N 465.494 0.850 0 10 JCAE CO[C@H]1[C@@H](C(=O)N(CCO)CCNC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C[C@H]1OC 2255042506 DAFPZAMSOMFSBL-OWCLPIDISA-N 461.556 0.981 0 10 JCAE CN(C[C@]1(O)CCCN(C(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C)C1)C(=O)OC(C)(C)C 2258452274 LMWPSVNQKDNIFH-SPLOXXLWSA-N 458.556 0.976 0 10 JCAE CCCN(CCS(C)(=O)=O)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2270505490 GRVIFTYCWXDZLH-OAHLLOKOSA-N 450.535 0.452 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)CNC(=O)C(C)(C)N1CCN(C(=O)OC(C)(C)C)CC1 2270653836 HCFQQKHSFFFRBG-UHFFFAOYSA-N 474.599 0.682 0 10 JCAE CC(C)(C)OC(=O)N1CC(N2CCC[C@H]2C(=O)NC[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C1 2287441768 AJDDZLWCZRKIAK-MLHJIOFPSA-N 484.594 0.527 0 10 JCAE COc1cc(C=CC(=O)NCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 2323656082 BMFLMHYYIKPVSD-UHFFFAOYSA-N 477.539 0.848 0 10 JCAE COc1c(O)cc2c(c1OC)-c1c(ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1O)CC2 2325739677 DANCCCWPVCIVNA-JAFFIPLDSA-N 450.440 0.059 0 10 JCAE CC(C)(C)OC(=O)N[C@H]1C[C@@]2(NC(=O)[C@@H]3[C@H](O)[C@H](O)CCN3C(=O)OC(C)(C)C)CO[C@H]1C2 2334246286 JNYNIEJGNFMDKW-NNMWPPJBSA-N 471.551 0.659 0 10 JCAE CC(C)(C)OC(=O)N1CC([C@@H]2C(=O)NCCN2C(=O)[C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2351778573 INLQXWZZTRRHJL-BZUAXINKSA-N 468.551 0.551 0 10 JCAE CC(C)(C)OC(=O)N1CC2(C[C@@H](O)CN2C(=O)C2(S(C)(=O)=O)CN(C(=O)OC(C)(C)C)C2)C1 2351779643 VYQCYHZCVRJJIV-CQSZACIVSA-N 489.591 0.603 0 10 JCAE CO[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](CNC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)[C@H]1OC 2358998450 HGNQHYFOACFTCR-CVWVJMLGSA-N 489.566 0.093 0 10 JCAE O=C(NCCN1CCOCC1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccccc1 20614630 VWKRKTIHQSZNLW-GOSISDBHSA-N 451.570 0.828 0 10 JCAE CC1(C)O[C@@H]2O[C@H](COCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 27533422 ULNYTOXMXIRIJT-QSGXVVIFSA-N 472.516 0.686 0 10 JCAE biogenic COC(=O)c1ccc([C@@H]2N[C@](Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)[C@@H]3C(=O)N(CCO)C(=O)[C@H]23)cc1 33898924 UAINTZMVYRKGGT-LYXWCMDISA-N 497.460 0.685 0 10 JCAE CCOC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2cc(C)ccc2OC)CC1 206507789 ZRKBNFHEVBTDJA-MAUKXSAKSA-N 460.574 0.717 0 10 JCAE CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)N[C@@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)c1=O 243684563 PISKAWCJABLNKS-DNRIFNMESA-N 481.505 0.127 0 10 JCAE CS(=O)(=O)Nc1cccc(C(=O)CSc2nnc(CCn3ccc(O)nc3=O)o2)c1 585182097 UKLYHIHDGBLKPJ-UHFFFAOYSA-N 451.486 0.921 0 10 JCAE NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN(Cc3nc(-c4ncccn4)no3)C2)cc1 585224078 VCIMJUQDMOFETD-HNNXBMFYSA-N 457.516 0.702 0 10 JCAE Cn1cnnc1S(=O)(=O)C1CN(C(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1 585322164 XJTFGBLSDLXGJK-UHFFFAOYSA-N 469.589 0.466 0 10 JCAE CC(=O)NCc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCOCC4)n3)CC2)s1 585471073 PZUBILGMERCLHV-UHFFFAOYSA-N 480.616 0.830 0 10 JCAE C[C@H](C(=O)[C@H]1C[C@@H](NC(=O)CN2C(=O)c3ccccc3C2=O)CCN1)N1C(=O)c2ccccc2C1=O 585824366 PUDOZGUYOGENPB-QEEYODRMSA-N 488.500 0.773 0 10 JCAE CC(=O)N1CCN(C(=O)N2CCC(NC(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)CC1 585953435 ZWZPIWNOWVQPRY-UHFFFAOYSA-N 469.542 0.928 0 10 JCAE Cn1nc2c(c1C(=O)N1C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C1)CCCC2 952864168 MELFAYNQJBCZCJ-ICSRJNTNSA-N 492.540 0.518 0 10 JCAE COc1cc([C@@H]2N[C@](CCCNC(N)=O)(C(=O)O)[C@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]32)ccc1O 1088616158 INFLJTWJYKPNKZ-HCROLABASA-N 462.503 0.717 0 10 JCAE CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cc(Br)cc2nc(O)[nH]c12 1136135415 FORMTRADNAWBGZ-SNVBAGLBSA-N 459.322 0.796 0 10 JCAE O=C(CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(F)cc1Cl 1192079964 DWCZNIGSPYDFEP-CYBMUJFWSA-N 453.945 0.552 0 10 JCAE CNC(=O)[C@H](NC(=O)CN1CCN(CC(=O)Nc2ccccc2OC)CC1)c1ccccc1 1192434348 AJBAQRBVNWVCGU-HSZRJFAPSA-N 453.543 0.855 0 10 JCAE CN(C)CCc1ccccc1NC(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 1216754658 DXXJXRPWCRDADR-KRWDZBQOSA-N 458.606 0.457 0 10 JCAE CC(=O)N1CCN(CCn2c(CC(C)C)nnc2N2CCC(N(C)S(C)(=O)=O)CC2)CC1 1286889384 FHHQFVZCHGMKDY-UHFFFAOYSA-N 469.656 0.501 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc(C(=O)NC(C)C)n2CC2(S(C)(=O)=O)CCC2)C1 1286921258 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FRZFEJFMTFHFRA-CYBMUJFWSA-N 456.956 0.727 0 10 JCAE CCCC(=O)N[C@@H]1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2([S@@](C)=O)CC2)C1 1546813222 GVSXGWCVAOBHBR-BODSMFSISA-N 471.649 0.976 0 10 JCAE CN(c1nnc(Cc2cccnc2)n1C[C@@H]1CCN(S(C)(=O)=O)C1)[C@H]1CCS(=O)(=O)C1 1554116315 HVGCUNWUZKPSIQ-SJORKVTESA-N 468.605 0.169 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc([C@@H]2CCOC2)n1CC(=O)N1CCN(c2ccccc2)CC1 1554304637 BWSVPEXFWMUJAF-GOSISDBHSA-N 491.618 0.116 0 10 JCAE COc1ccccc1OCc1nnc(N2CCO[C@H](CNC(C)=O)C2)n1CC1(O)CCOCC1 1555107160 GAWPOABDPUKCCN-GOSISDBHSA-N 475.546 0.749 0 10 JCAE COCC(=O)N1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2C[C@H](COC)OC)CC1 1555198214 HKKHARVHZGETJZ-QGZVFWFLSA-N 481.575 0.305 0 10 JCAE COCCN1CCN(c2nnc(Cn3ccc4ccccc43)n2CCS(=O)(=O)N(C)C)CC1 1555594765 FUJOKHCWHKNRQU-UHFFFAOYSA-N 475.619 0.941 0 10 JCAE COc1ccc(NC(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c(Br)c1 1562825189 HMFPHMNDLYVTKS-UHFFFAOYSA-N 453.297 0.952 0 10 JCAE CC(=O)c1cccc(S(=O)(=O)NCC(=O)NCC2(S(=O)(=O)NC(C)(C)C)CCC2)c1 1595813070 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1625230187 FZFXPWYDXMXHCE-VIFPVBQESA-N 450.340 0.719 0 10 JCAE CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@H](C)[C@@H]2CN(C)CCN2C)o1 1628389411 BKENQNTXHJVUST-OAGGEKHMSA-N 456.565 0.360 0 10 JCAE CN(C)S(=O)(=O)N[C@H](CNC(=O)c1cc(F)ccc1NS(C)(=O)=O)C1CCCC1 1629662360 GOQCJFOZDSMPQW-MRXNPFEDSA-N 450.558 0.882 0 10 JCAE NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 1642743526 DUOXWLWLPYZGJT-BJZITVGISA-N 454.980 0.759 0 10 JCAE O=C1Nc2ccc(Br)cc2CC[C@@H]1N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 1657735366 HZHNEEQYOXNBIG-ULQDDVLXSA-N 458.378 0.790 0 10 JCAE C[C@@H](C(=O)NC1CC1)N1CCN(c2nnc([C@H]3CCCCO3)n2CCCS(C)(=O)=O)CC1 1691012536 DTSUIZGQBIYPPC-FUHWJXTLSA-N 468.624 0.744 0 10 JCAE CC(C)C(=O)NCCn1c(CNC(=O)c2cccs2)nnc1N1CCN(CC(=O)N(C)C)CC1 1691526189 HULKOAKZEXKQTF-UHFFFAOYSA-N 490.634 0.252 0 10 JCAE C[C@@H](Cn1c(C(=O)N2CCCC2)nnc1N(C)Cc1ncnn1CC(F)F)N1CCOCC1 1692686041 BETUVOMYQNVFHT-HNNXBMFYSA-N 467.525 0.728 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](CN3CCOCC3)C2)n1CCN1CCOC(C)(C)C1 1692780729 BNUPEKIJEOIPIX-OALUTQOASA-N 499.682 0.158 0 10 JCAE Cc1nnsc1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(C)C)C(=O)C1 1692937999 BUCISNMLVJYAPF-CYBMUJFWSA-N 456.598 0.401 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2CCN2CCOC[C@H]2C)CC1 1694219685 DCDXRYAAMWJCIO-VQTJNVASSA-N 490.653 0.272 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cnccc2OC)C1 1695950137 FGVWETKEBCCFDY-ZBFHGGJFSA-N 484.604 0.150 0 10 JCAE CN(CC1CC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(OCC(N)=O)c1 1696737069 AQEACNWXNITCPL-GOSISDBHSA-N 478.575 0.370 0 10 JCAE CN(C[C@H]1CCOC1)c1nnc(CN2CCCC2=O)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1696765552 DPWXNYZNWVANMB-QGZVFWFLSA-N 469.546 0.137 0 10 JCAE CN1CC[C@@](O)(Cn2c(Cc3ccc(Cl)cc3)nnc2N(C)CC(=O)N2CCOCC2)C1 1696875590 GMDJYRVQBLIJIJ-QFIPXVFZSA-N 462.982 0.884 0 10 JCAE CNC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCN(CC(F)(F)F)C2)CC1 1697009343 AJXXZZRTDUWUEJ-OAHLLOKOSA-N 472.516 0.860 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ncccc2N(C)C)C1 1705964214 GUUYFVQTUOVUNC-ZWKOTPCHSA-N 475.619 0.994 0 10 JCAE CC(C)[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(O)CCC2)CCO1 1706350705 DXYVZIWEOLZCNE-SJORKVTESA-N 457.597 0.777 0 10 JCAE C[C@@H](c1cc(F)ccc1F)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCNS(C)(=O)=O 1706848437 FDFPPMORWLITKR-NEPJUHHUSA-N 480.563 0.913 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@H](N3CCCC3=O)C2)n1CCCN1CCCCCC1=O 1706870565 FBXCWERBSXYGED-ZWKOTPCHSA-N 495.650 0.882 0 10 JCAE CCN(CC)C(=O)N1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCCS(C)(=O)=O)CC1 1710001991 BISQKTJMCZDGHM-UHFFFAOYSA-N 492.606 0.944 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCO[C@@H](C)C2)C1 1710342087 DZNLQHQEKDCRAK-YESZJQIVSA-N 454.597 0.847 0 10 JCAE Cn1cnnc1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC([C@@](C)(O)C(F)(F)F)CC1 1711269182 FCNPXIKFJOPGOZ-YVEFUNNKSA-N 477.513 0.887 0 10 JCAE CNC(=O)[C@H](C)CN(C)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CCCN1CCOC1=O 1711304761 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CC(C)(C)OC(=O)NC[C@@H]1[C@H](C(=O)NCC(CO)(CO)NC(=O)OC(C)(C)C)C1(F)F 2249537578 HCVNWJCLLAQWHX-VXGBXAGGSA-N 453.483 0.757 0 10 JCAE CC(C)(C)OC(=O)N[C@H](C[C@@H]1CCCO1)C(=O)NCC(CO)(CO)NC(=O)OC(C)(C)C 2258281227 KNSYDOFZIISFCA-LSDHHAIUSA-N 461.556 0.813 0 10 JCAE COC(=O)[C@@H](CS(=O)(=O)N[C@@H](C)[C@@H](C)S(C)(=O)=O)NC(=O)OCc1ccccc1 2270528926 GNYWCLHXOMQJMM-GZBFAFLISA-N 450.535 0.195 0 10 JCAE O=C(N[C@@H](CS(=O)(=O)N[C@@]12CCC[C@@H]1CS(=O)(=O)C2)C(=O)O)OCc1ccccc1 2286030756 FFKOLBPZGFCOFZ-RVKKMQEKSA-N 460.530 0.253 0 10 JCAE O=C(N[C@@H](CS(=O)(=O)NC[C@H]1CNC[C@@H]1C(F)(F)F)C(=O)O)OCc1ccccc1 2286041055 MMTIOKPLUDVMSD-RDBSUJKOSA-N 453.439 0.683 0 10 JCAE COC(=O)[C@H](CS(=O)(=O)N1C[C@@H](N)[C@H](C(F)(F)F)C1)NC(=O)OCc1ccccc1 2286049397 OWRGECOYHZGDIF-MCIONIFRSA-N 453.439 0.606 0 10 JCAE CO[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)N(C(=O)[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)C1 2311668679 ZDLUKGZESDTBGM-LJIZCISZSA-N 459.540 0.468 0 10 JCAE 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O=C([C@H]1COCCN1CC(F)(F)F)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1 1138394784 FWRQPIACLZJRQC-LLVKDONJSA-N 456.409 0.227 0 10 JCAE COc1cc2c(cc1S(=O)(=O)N1CCN([C@H](C)C(=O)N3CCCC3)CC1)OCC(=O)N2 1210753011 CLXOKAPHXMETSQ-CQSZACIVSA-N 452.533 0.343 0 10 JCAE CC(=O)N1CCN(c2ccccc2CNC(=O)N(C)C2CCN(S(C)(=O)=O)CC2)CC1 1225836240 HGBHJLMIXYVNFW-UHFFFAOYSA-N 451.593 0.921 0 10 JCAE CC(C)C(=O)NCCN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(O)CCN(C(C)C)CC1 1287131965 APPSIAYJBQGFKY-SFHVURJKSA-N 484.667 0.624 0 10 JCAE CC(C)[C@@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(OCC(N)=O)CC1)N1CCCC1 1287158361 CXMXVARZCIIVHW-PKOBYXMFSA-N 482.651 0.771 0 10 JCAE CC(C)COC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)NC(C)C)CC1 1287796295 AEVONZWGKITJJQ-INIZCTEOSA-N 487.627 0.718 0 10 JCAE Cc1cc(C)n(C[C@@H]2CN(c3nnc(C(=O)NC(C)C)n3CC3(O)CCOCC3)CCO2)n1 1290659126 HTSIOCFBFXNPOJ-SFHVURJKSA-N 461.567 0.677 0 10 JCAE CC[C@H](C)N(C)CCn1c(CN2CCCC2=O)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1291782848 HOHDSQFCIJEMLW-KRWDZBQOSA-N 469.656 0.991 0 10 JCAE CCN(c1nnc([C@H]2CCC(=O)N2)n1Cc1cccc(C(=O)N(C)C)c1)[C@@H]1CCS(=O)(=O)C1 1295197218 FLDDTHDZWICYLT-QZTJIDSGSA-N 474.587 0.993 0 10 JCAE CCN1CCN(C[C@H](C)Cn2c(-c3cnccn3)nnc2N2CCN(C(=O)OC)CC2)CC1 1296192855 GXRDZMUBSMUMHY-SFHVURJKSA-N 457.583 0.897 0 10 JCAE CCS(=O)(=O)NCCn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)c2ccc(C)cc2)CC1 1297784736 DOQUHKZXEOQBMQ-IBGZPJMESA-N 476.603 0.992 0 10 JCAE CN(C)C(=O)CN1CCN(c2nnc([C@H]3CCCCO3)n2CC(C)(C)N2CCOCC2)CC1 1298014585 BYBRWKFMUPVUMT-LJQANCHMSA-N 463.627 0.841 0 10 JCAE COC1(C)CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccc(CN3CCOCC3)c2)C1 1299774822 HPGIPHUEFGZNBW-QGZVFWFLSA-N 478.619 0.994 0 10 JCAE COC[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)c2ccco2)C1 1301321044 IAKZHHNLHNQFLM-RDJZCZTQSA-N 482.563 0.107 0 10 JCAE COCC[C@](C)(O)Cn1c([C@@H]2CCCCO2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1301447760 DFUBWZARYIHLQX-CVDCTZTESA-N 480.610 0.288 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@]3(OC(C)C)CCOC3)n2CCS(=O)(=O)N(C)C)C1 1301647804 JLIQZSVLHOSRHG-NQIIRXRSSA-N 486.639 0.515 0 10 JCAE C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCC(=O)NC1CC1 1301993942 BDJZQKFVSVWUQJ-RBSFLKMASA-N 475.637 0.497 0 10 JCAE CO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C(C)C)N2CCCC2)C1 1302375133 BWGLHEOLWOPCKS-GUDVDZBRSA-N 470.640 0.957 0 10 JCAE C[C@H]1C(=O)N(C)CCN1c1nnc(-c2cccc(Cl)c2)n1C[C@]1(O)CCS(=O)(=O)C1 1304902576 FJQSZUFQCUZAIO-ORAYPTAESA-N 453.952 0.815 0 10 JCAE COC(=O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)ccc1C 1309290273 GOGFJMXVLVHLTB-UHFFFAOYSA-N 456.546 0.519 0 10 JCAE CN(C)S(=O)(=O)C[C@@H](NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2)C(F)(F)F 1309487153 CNZZIJFTTPKMBA-CYBMUJFWSA-N 455.480 0.623 0 10 JCAE O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)N[C@H]1CN(Cc2ccccc2)CC[C@@H]1CO 1310329451 FDKNKCJEMQORQS-UXHICEINSA-N 456.547 0.746 0 10 JCAE CCCNC(=O)Cn1c(-c2csc(N3CCOCC3)n2)nnc1N(C)CCC(=O)NC 1313491795 GAVLTVWRHWTBDH-UHFFFAOYSA-N 450.569 0.337 0 10 JCAE CCN(C)C(=O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N(C)[C@@H](C)CS(=O)(=O)CC 1313551689 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DUTBGTKCAKWCDJ-MSOLQXFVSA-N 453.547 0.794 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc(C(=O)NC(C)C)n2CCc2nc3c(s2)CCCC3)CCO1 1696960378 IAHXXYJMOMWNPF-OAHLLOKOSA-N 461.592 0.946 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c(CN3CCCC3=O)nnc2N2CCC[C@H](CNS(C)(=O)=O)C2)C1 1705973353 HMPQFRZTRVYSHN-MOPGFXCFSA-N 495.650 0.425 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(-c3cnn(C)c3)n2CC2CCN(CCN(C)C)CC2)CCO1 1706050874 CBWQOVRTJFFOKE-NRFANRHFSA-N 473.626 0.294 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C[C@@H]3CCOC3)CC2)n1CC1(S(C)(=O)=O)CCC1 1706623968 BYQDSOYWOBJDQC-KRWDZBQOSA-N 468.624 0.542 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](c3ccnn3C)C2)n1CC1(S(C)(=O)=O)CCC1 1706877833 DDWMEMMKUNGDSJ-HZPDHXFCSA-N 499.663 0.973 0 10 JCAE Cc1cnn([C@H]2CCCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3CC(=O)NCC(F)F)C2)c1 1707701286 DZSMNVHLQOHLCB-KGLIPLIRSA-N 474.538 0.616 0 10 JCAE CC[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCS(=O)(=O)NC(C)C)C1 1709301976 FXRCTRRGDZKEOC-HZPDHXFCSA-N 478.641 0.175 0 10 JCAE CCC[C@H]1CN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CCNS(C)(=O)=O)CCO1 1709548713 BYSKVRZSLZFZAX-INIZCTEOSA-N 471.605 0.903 0 10 JCAE CCCNC(=O)Cn1c(Cc2ccccc2OC)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1709847323 FRVVJSOPQPFUPA-UHFFFAOYSA-N 466.546 0.990 0 10 JCAE CCN(C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCN2CCCCC2=O)CC1)S(C)(=O)=O 1709976112 GSDHWZPZFPESLH-SFHVURJKSA-N 495.650 0.882 0 10 JCAE CCO[C@]1(c2nnc(N3CCN(C(=O)COC)CC3)n2CC[S@@](=O)C(C)(C)C)CCOC1 1710475446 DZFHEZUBTWSUQQ-XFSFLGPDSA-N 471.624 0.772 0 10 JCAE CCOC1CC(O)(Cn2c(Cn3nc(C)cc3C)nnc2N(C)C2CCN(S(C)(=O)=O)CC2)C1 1710605146 CGRRRYSVLGDKST-UHFFFAOYSA-N 495.650 0.930 0 10 JCAE CCOCc1nnc(N2CCC(N3CCCCC3=O)CC2)n1CCN1CCN(C(C)=O)CC1 1710689396 CJHHLGLSDRCAFC-UHFFFAOYSA-N 461.611 0.960 0 10 JCAE CN(CC(C)(C)CN1CCOCC1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)O 1711060346 AIIMFANCZLHGEO-QGZVFWFLSA-N 488.655 0.177 0 10 JCAE CNC(=O)[C@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2ccccc2OC)CCO1 1711357364 AJXFCXAQISSOPY-RHSMWYFYSA-N 466.564 0.091 0 10 JCAE COc1cccc(C(=O)NCCn2c([C@@H]3CCOC3)nnc2N2CC[C@H](S(C)(=O)=O)C2)c1 1711893552 FGJGSFQCTNUBLD-AEFFLSMTSA-N 463.560 0.844 0 10 JCAE COc1ccccc1OCc1nnc(N2CC[C@@H](C(N)=O)C2)n1CC(=O)NCC(F)(F)F 1712005607 GBSUIOMOKPRWBQ-GFCCVEGCSA-N 456.425 0.856 0 10 JCAE COCC[C@@](C)(O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCN(C(C)=O)CC1 1712329003 FXXQITRLUYZUKE-HXUWFJFHSA-N 450.565 0.726 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc(C(=O)Nc3ccccn3)n2CCC(=O)N2CCOCC2)C1 1722827512 COAAHEYHPUDPGT-GOSISDBHSA-N 484.561 0.527 0 10 JCAE CC(C)c1nnc(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)n1CC1(O)CCOCC1 1723175859 FQIRIISCPLQIOB-QGZVFWFLSA-N 457.597 0.574 0 10 JCAE Cc1ccccc1CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)(=O)CC1 1724719215 BDHDOILFLGQROW-GOSISDBHSA-N 483.616 0.397 0 10 JCAE Cc1nnc(CCn2c(C(=O)N3CCCC3)nnc2N2CCN(CC(=O)N(C)C)CC2)s1 1726277370 BMGDUAUNFPIADV-UHFFFAOYSA-N 461.596 0.127 0 10 JCAE C[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCS(=O)(=O)c2ccccc2)C1 1726613743 BNDVCNQPGWIGNO-WMZOPIPTSA-N 483.616 0.931 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(CC(=O)N3CCCC3)CC2)n1C[C@@]1(O)CCO[C@@H]1C 1727223816 BJLLKJQFFWXOBN-KOSHJBKYSA-N 491.637 0.481 0 10 JCAE CCCN1CC[C@H](Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCOC(C)(C)C2)C1 1728124616 HYLVPMMFEQYSCL-ROUUACIJSA-N 470.640 0.958 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN(CC)C(C)C)CC1 1728674527 HVMNKXHJDIRGCX-QGZVFWFLSA-N 455.629 0.762 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2CCC(=O)N(C)C)C1 1728681148 IAUCBLUULCXZJH-MRXNPFEDSA-N 478.575 0.713 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(C(=O)N(C)C)CCCC1 1729198443 BCOFXCTXRRQARD-MRXNPFEDSA-N 489.664 0.700 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2cccs2)C1 1729769743 CYBYDNBUWDRPGJ-GDBMZVCRSA-N 469.589 0.915 0 10 JCAE CC(=O)N1CC[C@@H](CN(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCC(=O)N(C)C)C1 1741016801 ATEARWKTKRKYGQ-IRXDYDNUSA-N 454.597 0.353 0 10 JCAE CC(C)Cc1nnc(N2CCN(CC(=O)NC(C)C)CC2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1741476911 DYGSLLFKBIJVLH-GOSISDBHSA-N 469.656 0.405 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C[C@H]3CCOC3)CC2)n1C[C@](C)(O)c1ccco1 1741939859 ANSHULCQVKUYEK-FVJLSDCUSA-N 482.607 0.548 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)CC[C@@H]3C2)n1CCNC(=O)c1ccccc1F 1741939870 ASLFEIAZBCJIRX-LSDHHAIUSA-N 493.565 0.268 0 10 JCAE Cc1nc2n(n1)CCN(c1nnc(Cc3ccc(Cl)cc3)n1CCNS(C)(=O)=O)C2 1742727601 HNJTYFCGGTUUOR-UHFFFAOYSA-N 450.956 0.992 0 10 JCAE CC[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](NC(C)=O)C1)OC 1744148370 AOGQXJKRVGFJGP-BRWVUGGUSA-N 458.585 0.141 0 10 JCAE CCc1nnc(N2CCN(c3nc(C)cc(OC)n3)CC2)n1C[C@H]1CCCN1S(C)(=O)=O 1744704923 ANRSSTUVUZTCBX-MRXNPFEDSA-N 464.596 0.698 0 10 JCAE CCN(C)C(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C)(COC)CC1 1745886554 HHFOWQWMEXCPRQ-INIZCTEOSA-N 472.612 0.342 0 10 JCAE CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C)nc1)[C@H]1CCS(=O)(=O)C1 1745977411 DGPIZBXPBJDWPT-ROUUACIJSA-N 498.631 0.376 0 10 JCAE CCN(C[C@H]1CCCO1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCCC1 1746286724 HBZXLEQICBJBHU-SJORKVTESA-N 457.597 0.921 0 10 JCAE CCN(CCCn1c(C2CCCC2)nnc1N1CCO[C@@H](CNC(C)=O)C1)S(C)(=O)=O 1746310321 FENSTSHSSSAMID-SFHVURJKSA-N 456.613 0.949 0 10 JCAE CN(c1nnc(-c2cnn(C)c2)n1Cc1ccc(C(=O)NCC(N)=O)cc1)[C@H]1CCSC1 1747626244 DRUPMMNRHWMOFX-KRWDZBQOSA-N 454.560 0.884 0 10 JCAE CN(CCc1cnccn1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(N(C)C)CCC1 1747902196 GDWKKRRLXNNCEK-SFHVURJKSA-N 478.623 0.564 0 10 JCAE CNC(=O)CCn1c(CCN2CCN(c3ccccc3)CC2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1748277284 ICQAHMPAEARQJG-HXUWFJFHSA-N 489.646 0.402 0 10 JCAE CO[C@](C)(Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](NC(=O)NC2CC2)C1)C1CC1 1748366053 DXMLQYJGLCMFHM-GQWAEJPESA-N 469.612 0.744 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C2CC2)N(C)C)C[C@H](C)O1 1749564101 CBPTXTKOSQYCCP-KANFNMMFSA-N 486.639 0.191 0 10 JCAE COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccc(OC)cc1OC 1749844417 FFZVDJGKWIORMQ-GOSISDBHSA-N 469.564 0.911 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(CC4CC4)n3CCS(=O)(=O)NC(C)C)C[C@@H]2C)CC1 1749885985 XKDQCQGEMPEWQK-FXAWDEMLSA-N 481.667 0.547 0 10 JCAE CC(C)(C)C(=O)NCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC2(CCCC2)C1 1750117051 DLIQUVXFMPSTMN-QGZVFWFLSA-N 498.650 0.923 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc(-c3ccccn3)n2CC2CCS(=O)(=O)CC2)CC1 1750998050 FUPVINCHXIDSMQ-UHFFFAOYSA-N 475.619 0.812 0 10 JCAE CC(C)[C@H]1CCCN1c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(O)CCS(=O)(=O)CC1 1751216933 CAGYSAWXNARAMK-LSDHHAIUSA-N 463.626 0.453 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H](C(=O)NCC3CC3)C2)n1CC1(O)CCOCC1 1751218192 FKKIASHCFIODGB-DOTOQJQBSA-N 484.623 0.172 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)OC[C@@H]3C2)n1CCC(=O)N1CCCCCC1 1751231572 GWPQDZCCTBHEBV-CVEARBPZSA-N 483.595 0.322 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCO[C@H]([C@H]4CCCO4)C3)n2CCS(=O)(=O)NC(C)C)n1 1751853975 ABTLOPJYJAQHGG-MOPGFXCFSA-N 481.623 0.852 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1cccc(OCCN(C)C)c1 1751981951 FWOUNWRMWXYLLO-IEBWSBKVSA-N 490.630 0.836 0 10 JCAE CC(C)C(=O)NC[C@@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCSC2)C1 1760842096 CNGBLAJNYRQODI-TWOQFEAHSA-N 488.680 0.745 0 10 JCAE CC(C)CN1CCC[C@@H](Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCOCC2)C1 1761116074 BMPHTAWSOKMXME-MOPGFXCFSA-N 470.640 0.816 0 10 JCAE C[C@H](N1CCN(c2nnc(-c3cnccn3)n2CC2(O)CCS(=O)(=O)CC2)CC1)C(F)(F)F 1761453024 HFYAYRQEDVZCHW-AWEZNQCLSA-N 489.524 0.748 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H]2[C@H]2CCCO2)n1CCCN1CCOCC1 1761490638 BUUSQBBZBUQBNC-OKZBNKHCSA-N 456.613 0.758 0 10 JCAE Cc1cccc(OCc2nnc(N3CCS(=O)(=O)CC3)n2CC2(C(N)=O)CCOCC2)c1 1762027095 HKDSPGYZUPPVLQ-UHFFFAOYSA-N 463.560 0.682 0 10 JCAE CCc1ccccc1NC(=O)CN(C)c1nnc(-c2cnccn2)n1CCS(=O)(=O)NC 1762643521 GRSRGTVETHRZQR-UHFFFAOYSA-N 458.548 0.922 0 10 JCAE CCCNC(=O)[C@@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC(C)(C)O)C1 1764513115 BDXDSGUIXVITBH-IAGOWNOFSA-N 486.639 0.515 0 10 JCAE CCn1cccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCN(CC(C)C)C(=O)C2)c1=O 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C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@@H]2CCS(=O)(=O)C2)n1Cc1ccc(N2CCCC2)nc1 1706852241 BCRPJSIMWRJZJJ-DOTOQJQBSA-N 497.647 0.555 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N(C)Cc2ccc([S@@](C)=O)cc2)n1CCn1cncn1 1706854277 GPIOJZZJEVTATH-ILHIWHGASA-N 466.593 0.554 0 10 JCAE Cc1ccoc1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(N)=O)CC1 1707027966 CVZNIEMTZBQILP-INIZCTEOSA-N 452.537 0.262 0 10 JCAE CCNS(=O)(=O)[C@H]1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2C[C@H]2CCOC2)C1 1710345778 GMAZAYVPXITIED-QAPCUYQASA-N 483.616 0.903 0 10 JCAE CNC(=O)[C@@H](C)CN(C)c1nnc([C@H]2CCC(=O)N2)n1CCOc1ccc(S(C)(=O)=O)cc1 1711307052 GEIBJFXHAQHUOQ-WMLDXEAASA-N 478.575 0.530 0 10 JCAE CNS(=O)(=O)CCn1c(-c2ccc(OC)c(OC)c2)nnc1N1C[C@@H](COC)O[C@H](C)C1 1711419217 CCOIHULHOIJISB-ZBFHGGJFSA-N 469.564 0.752 0 10 JCAE COc1ccccc1OCc1nnc(N2CCC(S(C)(=O)=O)CC2)n1C[C@]1(O)CCN(C)C1 1712007043 CCPZHJXTJHHNPU-QFIPXVFZSA-N 479.603 0.946 0 10 JCAE CC(=O)N1CCCN(c2nnc(C(=O)NC(C)C)n2CC[C@H](C(F)F)N2CCOCC2)CC1 1722770462 POINBLGCMRQQAP-QGZVFWFLSA-N 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JRKPXYNOZKGTCN-UHFFFAOYSA-N 492.040 0.615 0 10 JCAE CC(C)(C)OC(=O)N[C@]1(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2O)CCS(=O)(=O)C1 2063346461 QIXCREUSXUVAJF-LAPQFRIASA-N 477.580 0.555 0 10 JCAE COC1(CCNC(=O)[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)CN(C(=O)OCc2ccccc2)C1 2080690102 QCHSPSLOSZHMGC-CEXWTWQISA-N 493.557 0.871 0 10 JCAE Cn1[nH]c(CCNC(=O)OC(C)(C)C)nc1=NC(=O)[C@@H](O)C(C)(C)NC(=O)OC(C)(C)C 2080691887 BBQBZWBWLDEONT-CYBMUJFWSA-N 456.544 0.907 0 10 JCAE C[C@@H](NC(=O)C[C@@H]1CS(=O)(=O)CCN1C(=O)OC(C)(C)C)C1(O)CN(C(=O)OC(C)(C)C)C1 2124090394 RFVZQJNUHAUOAH-HUUCEWRRSA-N 491.607 0.897 0 10 JCAE CC(C)(C)OC(=O)N1CCC(CO)(NC(=O)[C@@H]2[C@@H](O)[C@H](O)CCN2C(=O)OC(C)(C)C)CC1 2133594722 STLBWPMBRFEKBN-PMPSAXMXSA-N 473.567 0.596 0 10 JCAE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)COC1 2244229157 OVXCMIMRECCJFO-OAHLLOKOSA-N 487.531 0.579 0 10 JCAE CC(C)(C)OC(=O)NCC(CO)(CO)NC(=O)[C@@H]1CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12 2254557033 AZHLSBUVLUSVRL-ZNMIVQPWSA-N 459.540 0.233 0 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CCO[C@@H]1CN(C(=O)[C@@H]2[C@@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C[C@H]1CNC(=O)OC(C)(C)C 2332893537 JNJBLQCQQAEMMB-MTSZKFMLSA-N 473.567 0.716 0 10 JCAE COc1ccc(-n2nc(C(=O)NCC(=O)N3CCOCC3)c3ccccc3c2=O)cc1OC 9776285 BNZDLWWWAMKEHO-UHFFFAOYSA-N 452.467 0.992 0 10 JCAE COC(=O)Cn1/c(=N/C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)sc2cc(OC)c(OC)cc21 13792064 FWRZIXZHKLNVNI-XIHQSYCDSA-N 471.557 0.992 0 10 JCAE O=C(N[C@@H](CO)C(=O)O)c1cc(I)cc(I)c1O 36977178 VWGARAYGLFOUED-ZETCQYMHSA-N 476.992 0.777 0 10 JCAE O=S1(=O)C=C[C@@H](NC(=S)OCCCCCCOC(=S)N[C@@H]2C=CS(=O)(=O)C2)C1 40167965 BZVRXQZDGXUKAE-ZIAGYGMSSA-N 468.644 0.950 0 10 JCAE Cn1c(=O)c2c(ncn2CC(=O)N2CCc3nc(NC(=O)NC4CCCC4)sc3C2)n(C)c1=O 77145721 PPNRYAJBEWRECL-UHFFFAOYSA-N 486.558 0.539 0 10 JCAE CCOC(=O)/C=c1/s/c(=C\c2cc(Br)ccc2F)c(=O)n1CC(=O)N1CCOCC1 97993560 WDHKZNGJRXPOIE-WBQIDJJASA-N 499.358 0.843 0 10 JCAE COC(=O)[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 238740133 XXKIWCKZQFBXIR-JPVHLGFFSA-N 460.391 0.231 0 10 JCAE biogenic O=C(NCCn1cnc(-c2ccc(F)cc2)cc1=O)C1CN(c2cc(-n3cncn3)ncn2)C1 585358760 WQTXHADHVWFIIH-UHFFFAOYSA-N 461.461 0.673 0 10 JCAE CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](C)OC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)C1 926937536 HWVJYXZUATZYEY-PKOBYXMFSA-N 471.510 0.792 0 10 JCAE CS(=O)(=O)CC[C@H](C(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1)c1ccccc1 1126666590 CUANOKAKFRGWMF-SFHVURJKSA-N 455.558 0.867 0 10 JCAE CC[C@H](CO)NC(=O)Cc1ccc(NC(=O)Cn2cc(Br)c(O)nc2=O)cc1 1137439768 FQSGJCNGPXRKIM-GFCCVEGCSA-N 453.293 0.780 0 10 JCAE CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](O)C[C@@H](C(=O)OC)C3)CC2)cc1 1164657943 GKCWNNYTIQLZLO-SJORKVTESA-N 454.545 0.868 0 10 JCAE COc1ccc(C(=O)N[C@@H]2CCN(S(C)(=O)=O)C2)cc1S(=O)(=O)Cc1cc(C)no1 1278058358 GARPLJFXEIUIHP-CQSZACIVSA-N 457.530 0.729 0 10 JCAE CC(=O)N1CC[C@H](CN(C)c2nnc([C@H]3CCC(=O)N3)n2CCCCN2CCC[C@@H]2CO)C1 1286848299 GLMOGZCQXHABJC-VAMGGRTRSA-N 461.611 0.771 0 10 JCAE CC(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](C)(C(N)=O)C1 1287304764 DCBOQMMVHGGPTM-MXTNKPTQSA-N 484.623 0.374 0 10 JCAE CC1(C)C[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CC(N)=O)CC1 1289005546 GQNQREFQRJGKBU-HZPDHXFCSA-N 454.597 0.749 0 10 JCAE Cc1ccc(S(=O)(=O)NCCN(C)c2nnc(C)n2CCC(=O)N2CCOCC2)cc1 1289854702 HYWCNAOAFUOJEM-UHFFFAOYSA-N 450.565 0.559 0 10 JCAE C/C(=C\C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)c1cnccn1 1290456845 PZYYYCPISZUFFJ-SAPNQHFASA-N 458.544 0.645 0 10 JCAE CCn1cccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCC(NC(C)=O)CC2)c1=O 1295942046 CMXLOZQESHUYNG-QGZVFWFLSA-N 462.576 0.515 0 10 JCAE CCN1CCN([C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N(C)[C@@H](C)CS(C)(=O)=O)CC1 1296129915 COYXTYRBOOFJLM-IKGGRYGDSA-N 455.629 0.125 0 10 JCAE CCO[C@]1(c2nnc(N(C)CCS(C)(=O)=O)n2C[C@]2(N(C)C)CCSC2)CCOC1 1296557901 FMVYDNRYEGYAIW-RTBURBONSA-N 461.654 0.848 0 10 JCAE CN(c1nnc(C(=O)Nc2ccccn2)n1C[C@@H]1CCCN1CCCO)[C@H]1CCS(=O)(=O)C1 1298106019 AJIJCNKZHALFAE-IRXDYDNUSA-N 477.591 0.396 0 10 JCAE COC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2ccc(F)cc2)CC1 1299444055 HSUYZNKRTJHWSB-GOSISDBHSA-N 496.565 0.881 0 10 JCAE COc1cccc(-c2nnc(N3CCN(C)C(=O)[C@H]3C)n2CCS(=O)(=O)N2CCSCC2)c1 1300388356 FOFBRJNTRQYTER-MRXNPFEDSA-N 494.643 0.999 0 10 JCAE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CC[C@H](C(N)=O)C3)n2CCc2ccccc2Cl)C1 1302476708 AEYNVHTXQBJMRJ-RDJZCZTQSA-N 482.994 0.819 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[C@@H]2CCO[C@H](C)C2)CC1 1303456961 ARSOCOBUIPWKAX-CEXWTWQISA-N 499.682 0.740 0 10 JCAE CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1C[C@H]2CC[C@@H](O)[C@H]2C1 1303639598 HIKWSMXNXHIKBW-ISWURRPUSA-N 464.993 0.651 0 10 JCAE Cc1n[nH]cc1CCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1304061413 CAQYMPZKUYQXRS-SJLPKXTDSA-N 494.622 0.380 0 10 JCAE C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1 1310329408 CQQHOCFKMOMHHO-AWEZNQCLSA-N 450.521 0.614 0 10 JCAE COc1cc(CCNC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)ccn1 1313116095 FGBHPZHCDXWZRK-UHFFFAOYSA-N 459.528 0.843 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2ccnc(SC)c2)CC1 1313986902 HBTCOEVFKCWQHV-UHFFFAOYSA-N 472.619 0.937 0 10 JCAE COc1ccccc1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(NS(C)(=O)=O)CC1 1315643141 FACODWZKYRCEBV-MRXNPFEDSA-N 483.616 0.755 0 10 JCAE COc1ncccc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](N2CCCC2=O)C1 1315673509 DPSBXHNVHSEDJK-GOEBONIOSA-N 463.564 0.541 0 10 JCAE CC(C)[C@@H](Cn1c(C(=O)Nc2ccccn2)nnc1N(C)CCS(C)(=O)=O)N1CCOCC1 1359657401 GYAYRNKOJTUHGD-QGZVFWFLSA-N 479.607 0.763 0 10 JCAE C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC[C@H]3CCCN3S(C)(=O)=O)cc2)C[C@@H](C)O1 1435601846 AEOIENGPTBIPRX-HLLBOEOZSA-N 459.590 0.638 0 10 JCAE O=C(N[C@H](c1ccc(Cl)c(F)c1)c1nn[nH]n1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 1447444871 HDQAMNFTNCQUCW-FIXISWKDSA-N 456.887 0.233 0 10 JCAE O=C(Cn1cc(Br)c(O)nc1=O)NCc1ccccc1CN1CCC[C@@H]1CO 1447613407 DMIYWRNFMVGWEN-OAHLLOKOSA-N 451.321 0.985 0 10 JCAE COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(CO)(CO)CC3)CC2)cc1OC 1471741956 FJWWWPJKLHNGJO-UHFFFAOYSA-N 456.561 0.698 0 10 JCAE CCOC(=O)N1CCC(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N(C)C)ccc32)CC1 1472984200 FKIRXGVVCYEZCC-UHFFFAOYSA-N 454.505 0.582 0 10 JCAE C[C@@H]1CCCN(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)C[C@H]2CCOC2)C1 1493804095 CPJDCMWJEIGDNV-QRVBRYPASA-N 470.640 0.816 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCSC3(CCOCC3)C2)n1CCNS(C)(=O)=O 1497121828 HPPFEENAOSXIFJ-UHFFFAOYSA-N 474.653 0.848 0 10 JCAE CCCN1CC[C@@H](Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(NC(C)=O)CC2)C1 1500942850 ANVHWWQTWXIWEM-UYAOXDASSA-N 497.666 0.448 0 10 JCAE CCCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)c2cccc(F)c2)CC1 1501206855 BTMOOILONPJBTL-QGZVFWFLSA-N 492.577 0.808 0 10 JCAE CN(C)C(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)(C)C)CC1 1503367705 HKFPFAFMGSXNAU-INIZCTEOSA-N 471.628 0.010 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCC2(C)C)CCO1 1503776577 DVKLXRQRTUOZAF-ZACQAIPSSA-N 484.623 0.389 0 10 JCAE COCc1cccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC[C@@H](C(N)=O)C2)c1 1504642042 FICBMCNHIWNBNV-RHSMWYFYSA-N 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2288237459 PTHZECXNFAUAQW-JOCHJYFZSA-N 484.594 0.796 0 10 JCAE COC(C)(C)[C@@](N)(Cn1cnc(I)c1I)C(N)=O 2318303923 VYAGTXRLFITTTF-SNVBAGLBSA-N 478.072 0.700 0 10 JCAE CN1CCN([C@H](CN)c2cc(I)nn2C)[C@@H](CNC(=O)C(F)(F)F)C1 2335902639 QMUJMPCEWQEODX-GXSJLCMTSA-N 474.269 0.319 0 10 JCAE CC(C)(C)OC(=O)N1CC[C@H]([C@](C)(C(=O)O)N2C[C@@H](NC(=O)C(F)(F)F)C[C@H](C(N)=O)C2)C1 2377781044 IQMMRWBZRZVUNH-UWRGKMDCSA-N 480.484 0.941 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)CN[C@](C)(C[C@@H]1COCCN1C(=O)OC(C)(C)C)C(=O)O 2378697339 XUZAHOCQWYJIQB-QVKFZJNVSA-N 491.582 0.693 0 10 JCAE CC(=O)O[C@@H]1[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)O[C@H](CO)[C@H](O)[C@H]1O 14505546 QIEAJYJXGQAYRU-GMISPTPDSA-N 478.450 0.368 0 10 JCAE biogenic O=C(O)C[C@]1(C(=O)O)N[C@H](c2cccc(OC(F)(F)F)c2)[C@H]2C(=O)N(CCCCO)C(=O)[C@@H]21 102438109 ULSLPIUBJLWBQB-HRLGVUPISA-N 474.388 0.901 0 10 JCAE CCS(=O)(=O)CC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O 170490925 AOESWJJPMZZESM-GJZGRUSLSA-N 492.572 0.251 0 10 JCAE CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O 202075016 AKENCGNASJPQNR-NXYNNRPJSA-N 490.417 0.326 0 10 JCAE biogenic Cc1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2C)no1 207143087 RUKBHBLQDPLFLW-DGCLKSJQSA-N 470.529 0.909 0 10 JCAE COc1cc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O 257493863 NKYUUWHIEOUGKB-HIILQYAKSA-N 478.450 0.295 0 10 JCAE endogenous,in-man COC(=O)[C@H]1C[C@@H](Oc2nccs2)CN1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 585308859 YPHFZZGXJQZOIO-NVXWUHKLSA-N 481.552 0.999 0 10 JCAE CN1CCN(c2cc(N3CCN(C(=O)CCn4cnc5ccccc5c4=O)CC3)ncn2)CC1 585481676 WXZGVUUBAYAFNM-UHFFFAOYSA-N 462.558 0.677 0 10 JCAE C[C@@H](C(=O)NC1CCN(C(=O)NCCN2CCOCC2)CC1)N1C(=O)c2ccccc2C1=O 585919535 QVGAGIXCHWZILW-INIZCTEOSA-N 457.531 0.294 0 10 JCAE COc1ccccc1CCNC(=O)CNC(=O)CCC(=O)N1CCN(c2ccccn2)CC1 1139651716 HBAHRSPPPBRGHJ-UHFFFAOYSA-N 453.543 0.994 0 10 JCAE C[C@H]1CN(C(=O)Cn2cc(NC(=O)[C@@H](CO)NC(=O)OCc3ccccc3)cn2)C[C@@H](C)O1 1148579446 FXDMFKXYCXNFOL-JTDSTZFVSA-N 459.503 0.745 0 10 JCAE O=C(CN1C(=O)Nc2ccccc2S1(=O)=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 1188869475 DTVLMBAHQYBIRQ-UONOGXRCSA-N 457.530 0.418 0 10 JCAE COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CN3C[C@H](C)N(C)C[C@@H]3C)CC2)c1 1192313126 AIXHTGCMRQLKHN-IRXDYDNUSA-N 454.593 0.561 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(C(=O)Nc2cc(C(N)=O)ccc2CN(C)C)CC1 1215466850 CCVGWERJNUYYMU-UHFFFAOYSA-N 455.581 0.751 0 10 JCAE O=C(NCC1CCS(=O)(=O)CC1)N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1 1221821179 IEJNRCJCLVWLTG-QGZVFWFLSA-N 452.581 0.406 0 10 JCAE C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)NCCS(=O)(=O)NCC3CCC3)CC2)C1 1226806149 AGFAZVMSCYNVAF-ROUUACIJSA-N 457.641 0.538 0 10 JCAE CC(=O)NCC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCC[C@H](O)C2)CC1 1286931946 GJDOWCGCDUBXIF-WBAXXEDZSA-N 456.613 0.792 0 10 JCAE CC(C)(C)N1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCOCC2)CC1 1287043493 FPLWSEGUFJHATI-IBGZPJMESA-N 499.682 0.254 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@@H](CN3CCOCC3)C2)n1CC1CCS(=O)(=O)CC1 1288098153 ABMLZHRBDPCEHO-SFHVURJKSA-N 468.624 0.400 0 10 JCAE C[C@@H](CN1CCOCC1)Cn1c(C(=O)N2CCCC2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1288699025 CXUSPZRIDDYTIN-ZWKOTPCHSA-N 468.624 0.496 0 10 JCAE Cc1cc(C)n(Cc2nnc(N3CCN(CC(F)(F)F)CC3)n2CCNC(=O)c2cc[nH]n2)n1 1290645625 CBEJDTSDKQEDMZ-UHFFFAOYSA-N 480.499 0.977 0 10 JCAE CCCN1CC[C@@H](Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@H](OC)C2)C1 1294656941 ICANIXLPUOJMED-FGTMMUONSA-N 456.613 0.568 0 10 JCAE CCn1cccc(Cn2c(-c3ccccn3)nnc2N2CCN(CC(=O)N(C)C)CC2)c1=O 1295941367 CDPWFECQCRFHKE-UHFFFAOYSA-N 450.547 0.780 0 10 JCAE CCNC(=O)c1cccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCCN(C(C)=O)CC2)c1 1296277502 GEGNCXLMBMPLLT-INIZCTEOSA-N 491.618 0.745 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(C)cc2OC)CC1 1296292702 CUGARMHOEZWESL-IBGZPJMESA-N 490.630 0.804 0 10 JCAE CCS(=O)(=O)NCCn1c(-c2c[nH]c3ccccc23)nnc1N1CCN(S(C)(=O)=O)CC1 1297782136 DNUGSUJSBBRBAM-UHFFFAOYSA-N 481.604 0.447 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(-c4ccccn4)n3CCC(=O)N(C)C)C[C@@H]2C)CC1 1301768774 YLSYULMIXDPSFW-PXNSSMCTSA-N 454.579 0.807 0 10 JCAE CC(C)NS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@@H]1CCCOC1 1303471075 AMOFCEGCWLFIOX-JKSUJKDBSA-N 463.626 0.371 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3C(=O)OC[C@@H]3C2)n1CCc1ccc(F)cc1 1303865616 BJWBUVOGXUVZOQ-BBRMVZONSA-N 452.512 0.911 0 10 JCAE Cc1cnn([C@@H]2CCCN(c3nnc([C@H](C)NS(C)(=O)=O)n3C[C@@]3(O)CCN(C)C3)C2)c1 1304598351 ARLLZUJNQLOYII-SQGPQFPESA-N 466.612 0.301 0 10 JCAE O=C(NCCS(=O)(=O)NC[C@@H]1CCCCO1)Nc1ccc(C(=O)N2CCOCC2)cc1 1310129921 FNVRISCAZYQVIG-SFHVURJKSA-N 454.549 0.769 0 10 JCAE CCN(C[C@@H]1CCCO1)c1nnc(CN2CCCC2=O)n1C[C@H]1CCN(S(C)(=O)=O)C1 1313776426 CPEXFYLPRVZONW-IRXDYDNUSA-N 454.597 0.687 0 10 JCAE CCN1CCC[C@@H]1Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCN(C)C(=O)C1 1313892241 CRGJBSSSRCOHPP-GOSISDBHSA-N 475.619 0.958 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc(Cn3ccc4ccccc43)n2CCS(=O)(=O)NC)C1 1314992911 DGXLYNBNUYHOIG-KRWDZBQOSA-N 459.576 0.793 0 10 JCAE COC(=O)N1CCC(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCC(CNC(C)=O)CC2)CC1 1315114505 HIEDIRKDGNDOGW-HNNXBMFYSA-N 499.638 0.719 0 10 JCAE COCCN(C)S(=O)(=O)[C@@H]1CCCN(c2nnc(CC(C)C)n2C[C@]2(O)CCO[C@@H]2C)C1 1316077024 BMRZIAORBBTPSM-DBXWQHBBSA-N 473.640 0.893 0 10 JCAE C[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CCCN2CCCCCC2=O)CCN1S(C)(=O)=O 1316498576 AHNZJKBQRPRZML-DLBZAZTESA-N 481.623 0.492 0 10 JCAE CC(=O)N1CCN([C@H]2CN(c3nnc(C(=O)NC(C)C)n3Cc3cccc(C(N)=O)c3)C[C@@H]2C)CC1 1359397980 NUOPIMMBARRZQQ-UWJYYQICSA-N 496.616 0.552 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@H](NC(=O)NC3CC3)C2)n1CCN1CCSCC1 1360209863 HSZXKCIEZAWUKV-INIZCTEOSA-N 450.613 0.505 0 10 JCAE CC(C)OCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)O[C@@]2(CCCOC2)C1 1360403572 HLWCECMERYYUDX-WFXMLNOXSA-N 487.623 0.810 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C(=O)N3CCCC3)CC2)n1Cc1cccc(CO)c1 1360702356 CKRVVKCWORSJCU-KRWDZBQOSA-N 491.618 0.767 0 10 JCAE Cn1nc(Br)c2c(=O)n(CC(=O)N3CCS(=O)(=O)[C@H]4CCCC[C@@H]43)cnc21 1445952400 BSWHGOLHCMIHOO-QWRGUYRKSA-N 458.338 0.461 0 10 JCAE NC(=O)C[C@@H](NC(=O)Cc1cccc(F)c1)C(=O)N1CCn2c(Br)cnc2C1 1466875948 BGTGMYHAKCSNHR-CYBMUJFWSA-N 452.284 0.730 0 10 JCAE CN(C1CCN(S(=O)(=O)c2cc(Br)cc(C(N)=O)c2)CC1)S(C)(=O)=O 1474885754 ICBOTEDBIRDFTB-UHFFFAOYSA-N 454.368 0.593 0 10 JCAE CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CCc3nc(COC)nn3C2)cc1 1475078356 FPELKSLFKITDKQ-AWEZNQCLSA-N 457.578 0.748 0 10 JCAE Cc1nc(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@@H](C(C)(C)C)C2)n[nH]1 1492689792 DEJINGLFCYRIPB-JKSUJKDBSA-N 482.611 0.532 0 10 JCAE CCC[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)N2CCOCC2)CCN1CCOC 1500262646 GTUFXRIWYOIKRS-ZWKOTPCHSA-N 463.583 0.025 0 10 JCAE CCNC(=O)C(C)(C)Cn1c(C(=O)N2CCCC2)nnc1N1CCC[C@H](CN(C)S(C)(=O)=O)C1 1502368129 BZMTUEPCEYQQKR-QGZVFWFLSA-N 497.666 0.784 0 10 JCAE CCO[C@@]1(c2nnc(N3CCCN(C(C)=O)CC3)n2CCN2CCN(C(C)=O)CC2)CCOC1 1502704691 HWBNNOZKCRPVFV-QHCPKHFHSA-N 477.610 0.153 0 10 JCAE CCO[C@@]1(c2nnc(N3CCN(C(C)=O)CC3)n2CC2CCS(=O)(=O)CC2)CCOC1 1502713692 ABXMXVRLMYFXNS-FQEVSTJZSA-N 455.581 0.424 0 10 JCAE CCOCc1nnc(N2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)n1C[C@@]1(O)CCC[C@H]1C 1503115815 AVDSGKWEFCPFKP-IERDGZPVSA-N 481.623 0.919 0 10 JCAE CCS(=O)(=O)NCCn1c(CN2CCCC2=O)nnc1N1CCCN(C(C)(C)C)CC1 1503286431 GENVJGDOXPNPDV-UHFFFAOYSA-N 455.629 0.650 0 10 JCAE Cn1cc(-c2nnc(N3CC[C@H](S(C)(=O)=O)C3)n2Cc2ccc(CS(C)(=O)=O)cc2)cn1 1503648505 ATJANNQIUFLZBI-SFHVURJKSA-N 478.600 0.895 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(O)c2)C1 1503752795 GCPOWKFLSQYSGC-AEFFLSMTSA-N 478.575 0.327 0 10 JCAE COc1cccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCN(C)C(=O)[C@H]2C)c1OC 1504355701 AILNWVUTIXQAGZ-ZIAGYGMSSA-N 466.564 0.621 0 10 JCAE CC(C)CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(F)(F)F)[C@@H](C)C1=O 1509426965 HGHQGRMAKLOZPD-KBPBESRZSA-N 482.529 0.866 0 10 JCAE CC(C)NS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCC(CC(=O)N(C)C)CC1 1509780099 CNZVICINJOCZCO-UHFFFAOYSA-N 483.639 0.537 0 10 JCAE Cc1nccnc1N1CCN(c2nnc(C(=O)NC(C)C)n2CC2(CS(C)(=O)=O)CC2)CC1 1511630780 GAJZATQXMLUJPY-UHFFFAOYSA-N 476.607 0.666 0 10 JCAE CC[C@@H](C)NC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(S(=O)(=O)CC)CC1 1513180476 HCKGWZPQLHRUOR-HZPDHXFCSA-N 489.664 0.889 0 10 JCAE CCC(CC)NC(=O)c1nnc(N2CCN(C(=O)Cn3cnnn3)CC2)n1C[C@H]1CCC[C@H]1C 1513393155 CPUUMSOTJGGJID-IAGOWNOFSA-N 472.598 0.968 0 10 JCAE CCn1cnnc1Cn1c(COc2ccc(F)cc2)nnc1N1CCN(CC(=O)N(C)C)CC1 1515793804 AKIDORKYNUEULN-UHFFFAOYSA-N 471.541 0.866 0 10 JCAE CCn1nc(-c2nnc(N3CCC(C(N)=O)CC3)n2CCC(=O)N(C)C)c2ccccc2c1=O 1515947199 ADLDKGKMMBPKRT-UHFFFAOYSA-N 466.546 0.855 0 10 JCAE CCNC(=O)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(C)s2)CC1 1516012281 DMNVOZDRAIDEDY-HNNXBMFYSA-N 469.637 0.565 0 10 JCAE CCO[C@@]1(c2nnc(N3CC[C@@H](CN4CCOCC4)C3)n2CCNC(=O)C(C)C)CCOC1 1516181195 GMZDJPZKCRVRKE-CVDCTZTESA-N 464.611 0.861 0 10 JCAE CNC(=O)CCn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1517592026 ADSQCBFPBDXQAA-KRWDZBQOSA-N 476.607 0.602 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(F)(F)F)C[C@@H](C)O1 1518925083 AQGMTIWVNDKYRC-AGIUHOORSA-N 457.475 0.413 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc([C@@H]3CCO[C@H]3C(C)(C)C)n2CCNC(=O)c2cc[nH]n2)CCO1 1541082209 BREKUMVGIGSWBC-ZHALLVOQSA-N 488.593 0.691 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CCc2cccc(C(=O)N(C)C)c2)CCO1 1541082449 GWGDXMDLKRBVRR-OAQYLSRUSA-N 497.600 0.686 0 10 JCAE CC(C)(C)S(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1541232157 BVSKOORESKGNIQ-ZIAGYGMSSA-N 461.610 0.456 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)[C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(N2CCOCC2)CCSC1 1541635236 BJMSOKNZWVGHON-UZLBHIALSA-N 486.664 0.248 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCN(CC(=O)N3CCCC3)CC2)n1[C@@H]1C[C@H]1C 1541939553 AGHUZLLABIEZEY-IXDOHACOSA-N 453.613 0.604 0 10 JCAE C[C@@H]1CN(C)C(=O)CN1c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCCC(C)(C)C1 1544567019 CKFSWGVKQSEFKZ-SJORKVTESA-N 452.625 0.969 0 10 JCAE CCN(CC)CC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCC[C@@H](O)C2)CC1 1547476232 HFPZJNOUVPQKDW-XUVXKRRUSA-N 496.678 0.722 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc(C(=O)Nc3ccccn3)n2CC(=O)NCC(F)F)C1 1554417556 DDSZKXHXPGUXSE-LBPRGKRZSA-N 450.450 0.269 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCn2cnc3ccccc32)CC1 1554492150 ASLMXPUGQGTTQB-HNNXBMFYSA-N 475.579 0.400 0 10 JCAE COc1cc(Cn2c([C@H]3CCC(=O)N3)nnc2N2C[C@H](OC)[C@H](OC)C2)ccc1OCCO 1554758045 CLHRDGCGWXANRM-LZQZEXGQSA-N 461.519 0.507 0 10 JCAE CS(=O)(=O)c1cccc(-c2nnc(N3CCC[C@H](C(N)=O)C3)n2CCCN2CCOCC2)c1 1555793898 CMXFMFLBTMZZIO-SFHVURJKSA-N 476.603 0.773 0 10 JCAE CN(C)CCn1cc(NC(=O)[C@@H]2CN(Cc3nc(O)c4ccccc4n3)CCO2)ccc1=O 1558960903 GZSLGSVULDRRLX-IBGZPJMESA-N 452.515 0.898 0 10 JCAE CNS(=O)(=O)c1cccc(NC(=O)CNS(=O)(=O)c2ccc(Br)o2)c1 1561235365 GMVPPDCVZZYKJE-UHFFFAOYSA-N 452.308 0.867 0 10 JCAE COCCN(C(=O)N[C@H]1CCN(c2sccc2C(=O)OC)C1=O)[C@H]1CCS(=O)(=O)C1 1564260839 BSOZVSJDVWEPTE-JSGCOSHPSA-N 459.546 0.485 0 10 JCAE CN(CCN(C)c1ccc(S(N)(=O)=O)cc1)C(=O)CNC(=O)NCc1ccc(F)cc1 1569695762 CEWUBEFQWBBCIQ-UHFFFAOYSA-N 451.524 0.867 0 10 JCAE COc1ccccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)N1CCC2(CCNC2=O)CC1 1594612575 CYLUNRZTOWZKLZ-MRXNPFEDSA-N 451.545 0.357 0 10 JCAE CC(=O)N1CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2NC(=O)CC2(C)C)CC1 1596116154 FWTASQJFVCFYPS-HOTGVXAUSA-N 452.581 0.154 0 10 JCAE CC(C)NC(=O)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1cccs1 1609983500 GNNSEPUJUIWHTN-MRXNPFEDSA-N 470.621 0.876 0 10 JCAE C[C@H](Oc1ccccc1F)c1nnc(N2CCNC(=O)CC2)n1C[C@]1(O)CCS(=O)(=O)C1 1611760999 BIXAGCBSYVKDJY-VBKZILBWSA-N 467.523 0.433 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCn2cccn2)CC1 1613444140 CZCPKFHQZZPFLC-ZWKOTPCHSA-N 457.583 0.553 0 10 JCAE CCC[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CCN2CCOC[C@H]2C)CCN1CCOC 1614446261 FLHHWLKAMWLNSE-VAMGGRTRSA-N 463.627 0.887 0 10 JCAE CC(C)CC(=O)N1CCN(C(=O)c2cccc(CN)c2)CCCCOC[C@H](O)[C@@H](O)[C@H](O)C1 1615112502 ATWWLNYLFGDEQY-GIWBLDEGSA-N 465.591 0.355 0 10 JCAE CCN(CC)C(=O)CN1CCCN(c2nnc(-c3cnn(C)c3)n2CC(=O)NCC(F)(F)F)CC1 1615325297 HCGJQBCDHAOZAN-UHFFFAOYSA-N 499.542 0.738 0 10 JCAE CCS(=O)(=O)N(C)CCCn1c([C@@H]2CCC(=O)N2)nnc1N1C[C@H](C)O[C@]2(CCO[C@@H]2C)C1 1617347860 GQPVEAFKRUKPLE-GRXQJBFDSA-N 484.623 0.674 0 10 JCAE CN1CCN(CCNC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)CC1(C)C 1617744157 GVMVCAOTMGOBJQ-WMZOPIPTSA-N 459.012 0.606 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)NCCc2ccccc2)C1 1618640453 GFHFEAUCMAPHTQ-MSOLQXFVSA-N 453.547 0.551 0 10 JCAE CNS(=O)(=O)c1cccc(Cn2c(-c3ccccn3)nnc2N(C)CC(=O)N2CCOCC2)c1 1618837782 BQYWOJGYAMRLDV-UHFFFAOYSA-N 485.570 0.592 0 10 JCAE COc1cccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@@H](C)C2)c1OC 1619368139 BMLMDTAIDCXEFX-YJBOKZPZSA-N 481.575 0.902 0 10 JCAE CS(=O)(=O)CCn1c(-c2cc(-c3ccccc3)[nH]n2)nnc1N1CCCN(S(C)(=O)=O)CC1 1620164013 DNDUZZBVGKWPFE-UHFFFAOYSA-N 493.615 0.852 0 10 JCAE CS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](c2ccccc2F)C1 1620165594 FDNPNHWOQYQORT-YOEHRIQHSA-N 472.564 0.942 0 10 JCAE CS(=O)(=O)N1CCN(c2nnc(-c3ccccn3)n2CCc2cccc(C(N)=O)c2)CC1 1620169729 DZAVIGHSWPNRGI-UHFFFAOYSA-N 455.544 0.763 0 10 JCAE C[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CC(C)(C)CN2CCCC2)CCN1S(C)(=O)=O 1620315970 HJBCKLBPZMNJAV-DLBZAZTESA-N 467.640 0.821 0 10 JCAE CCOC(=O)c1cc(S(=O)(=O)NC[C@@H]2CC(C(N)=O)=NO2)c(F)cc1Br 1622038212 HRWHHILZLNFYEQ-ZETCQYMHSA-N 452.258 0.673 0 10 JCAE CC(C)(C)OC(=O)N1CCN(C(=O)CNC(=O)CC2(O)CN(C(=O)OC(C)(C)C)C2)CC1 1625282468 FLKHWFMYEGGRKJ-UHFFFAOYSA-N 456.540 0.554 0 10 JCAE CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NC[C@H](CO)Cc1ccc(F)c(Br)c1 1627649210 HAVFFLFIUQYZOZ-PBHICJAKSA-N 458.328 0.983 0 10 JCAE C[C@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(S(N)(=O)=O)CC1 1633234918 GNEVZTWSMOKXOV-LLVKDONJSA-N 454.368 0.207 0 10 JCAE CN1CCC[C@@]2(CCN(C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccccc3)C2)C1 1641491736 DIMRCDMYRJBNJY-AZUAARDMSA-N 457.618 0.713 0 10 JCAE COCCn1cc(N2C[C@H](C(=O)N(C)C[C@]3(O)CCN(Cc4ccccc4)C3)CC2=O)cn1 1641638513 BKRHVGRPOQCNSB-HYBUGGRVSA-N 455.559 0.978 0 10 JCAE NC(=O)[C@@H]1[C@@H]2CCC[C@H]2CN1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 1642743529 DUOXWLWLPYZGJT-YJLNNSPDSA-N 454.980 0.759 0 10 JCAE COc1ccccc1-c1nnc(N(C)[C@@H](C)CS(C)(=O)=O)n1CC1(O)CCS(=O)(=O)CC1 1649685532 HAELWVLVFXEZHM-HNNXBMFYSA-N 486.616 0.763 0 10 JCAE CC(C)[C@H](NC1CCOCC1)C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1 1650707099 GCPQLCNQLSFTNU-FQEVSTJZSA-N 453.609 0.443 0 10 JCAE COC(=O)Cn1cc(S(=O)(=O)N2C[C@H](NC(=O)C(F)(F)F)CC[C@H]2C(F)(F)F)cn1 1656126766 ARPWFEYRACSZBN-SCZZXKLOSA-N 466.360 0.819 0 10 JCAE NS(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2OC[C@H]2CCCCO2)CC1 1663881222 DFZDZGZIOHSBQG-CQSZACIVSA-N 453.970 0.798 0 10 JCAE CN(C[C@@H]1CCCN(C(=O)NCc2cccc(C(=O)N3CCOCC3)c2)C1)S(C)(=O)=O 1686218698 FRHXMQYUSXFXDU-SFHVURJKSA-N 452.577 0.972 0 10 JCAE CC(=O)N1CCC(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)CC(=O)NC(C)(C)C)CC1 1690801095 OGPXOWQSPZMVBK-KRWDZBQOSA-N 468.624 0.790 0 10 JCAE C[C@@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CC(C)(C)CN1CCOCC1)N1CCOCC1 1692718505 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BLVCXYXMXQDPNF-IBGZPJMESA-N 493.609 0.972 0 10 JCAE CNC(=O)C(C)(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ccccn2)CC1 1696888526 DJDHNIVKDJPPDH-HNNXBMFYSA-N 464.596 0.382 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H](C)c2nccs2)CCO1 1696970475 AAWIYTWBKXLATI-MCIONIFRSA-N 454.578 0.392 0 10 JCAE CNC(=O)CCN(C)c1nnc(Cn2nc(C)cc2C)n1C[C@@H](N1CCOCC1)C(F)(F)F 1696995723 AYVZRFAMQIFPCY-MRXNPFEDSA-N 472.516 0.975 0 10 JCAE CNS(=O)(=O)CCn1c(Cc2cccnc2)nnc1N1CCN(Cc2csc(C)n2)CC1 1697030842 ADKGNOKGLRHQJI-UHFFFAOYSA-N 476.632 0.900 0 10 JCAE COCC1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCC3(CC2)COC(=O)N3)CCC1 1697801421 AHZIVMOUBCGMRA-CQSZACIVSA-N 456.569 0.784 0 10 JCAE COCCN(C)S(=O)(=O)[C@H]1CCCN(c2nnc(C(C)(C)C)n2CC(=O)N2CCOCC2)C1 1698033005 HUFICODGNUDTPB-KRWDZBQOSA-N 486.639 0.311 0 10 JCAE CC(C)NC(=O)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2([S@](C)=O)CCC2)CC1 1706650302 GWSCWJPSAKJDIO-KNTRGWTASA-N 465.624 0.177 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CCOCC3)CC2)n1Cc1ccc(O)cc1 1706887052 HFGYQPMTWXEPEJ-MRXNPFEDSA-N 464.592 0.943 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C[C@H]3CCOC3)CC2)n1CCN1CCC[C@@H]1C 1706888595 HRJMCVYKKDOHRH-GBESFXJTSA-N 469.656 0.531 0 10 JCAE C[C@H]1C[C@@H](C)CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)N2CCSCC2)C1 1707961784 FMLDQUKGJWGTKG-OWCLPIDISA-N 494.709 0.749 0 10 JCAE CCN(CCS(C)(=O)=O)c1nnc([C@@H]2CCC(=O)N2)n1Cc1ccc(OC)nc1OC 1710168497 DLNYBIOPBKSWEG-AWEZNQCLSA-N 452.537 0.561 0 10 JCAE CCO[C@]1(c2nnc(N3CCC[C@@H]3[C@H]3CCCO3)n2CCS(=O)(=O)N(C)C)CCOC1 1710471253 BKERIFBBPVNDBJ-MBOZVWFJSA-N 457.597 0.969 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc(COc2ccc(F)cc2)n1C[C@@H]1CCS(=O)(=O)C1 1711049975 DWIYEPUWGIJAOP-INIZCTEOSA-N 481.550 0.726 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(C2CCC2)n1C[C@@]1(N2CCOCC2)CCSC1 1711222724 ASNKLHMZNGSZHP-IBGZPJMESA-N 458.654 0.739 0 10 JCAE CNC(=O)[C@@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CCS(=O)(=O)Cc2ccccc2)C1 1711342378 HODZGENJNLIGQS-MSOLQXFVSA-N 474.587 0.807 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCCC2(C)C)CC1 1712107877 GAKFHVSEIBPYQO-QVKFZJNVSA-N 486.639 0.561 0 10 JCAE CO[C@H]1CN(c2nnc([C@H]3COc4ccccc4O3)n2CCNS(C)(=O)=O)C[C@H]1OC 1712683783 BGTGZOUGYCACOK-IXDOHACOSA-N 453.521 0.190 0 10 JCAE CS[C@@H]1CCCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(O)CCS(=O)(=O)CC2)C1 1712774040 BJNXRTRVIXBODU-HUUCEWRRSA-N 495.693 0.550 0 10 JCAE CC(=O)NC[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCN(C)CC(F)(F)F)C1 1722829158 CKZXXZHLIXQHSC-UKRRQHHQSA-N 483.561 0.735 0 10 JCAE CC(C)CO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCSC2)C1 1723491588 BNDHKESBIROGFR-UWVAXJGDSA-N 489.664 0.730 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCCN(Cc3ccccc3)CC2)n1CCNS(C)(=O)=O 1723942663 FMCVKKOCAWVODL-KRWDZBQOSA-N 499.663 0.150 0 10 JCAE Cc1cc(CN2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3CCNC(=O)C3CC3)CC2)no1 1724225677 FCULLPNUIKFDMF-HNNXBMFYSA-N 480.595 0.033 0 10 JCAE CNC(=O)CCCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1N(C)CCCC1(C)C 1729701560 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DWOKIILFSSTOIN-AWEZNQCLSA-N 451.505 0.503 0 10 JCAE COc1cc(C(=O)NCc2ccc(CN3CCS(=O)CC3)cc2)sc1S(N)(=O)=O 1162623638 BQFRGOPEYUKYMT-UHFFFAOYSA-N 457.599 0.898 0 10 JCAE CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)NCCN2C[C@H](C)OC[C@H]2C)c1 1166151085 HXAGVDCZVGRICE-SJORKVTESA-N 454.593 0.672 0 10 JCAE CS(=O)(=O)CC[C@H](NS(=O)(=O)/C=C\c1ccccc1)C(=O)N1CCO[C@@H]2COCC[C@@H]21 1179012070 CLTSHTCTVNZUNW-PPTOBFRBSA-N 472.585 0.396 0 10 JCAE COCCc1ccc(OC[C@H](O)CNC(=O)N[C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)cc1 1224981707 HNGXXNLVNQKEHS-DBXWQHBBSA-N 456.561 0.651 0 10 JCAE CC(=O)N1CCCN([C@@H]2CN(c3nnc(CN4CCCC4=O)n3CCC(=O)N(C)C)C[C@H]2C)CC1 1286869893 GKLABBIFCQNQFJ-UYAOXDASSA-N 488.637 0.258 0 10 JCAE CC(C)NC(=O)c1nnc(N2CC[C@](C)(C(N)=O)C2)n1CCNC(=O)Cc1cccc(F)c1 1288086976 AWEVNEDKHZIURC-QFIPXVFZSA-N 459.526 0.616 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC3(CCN(C)C3=O)CC2)n1CC1(C(N)=O)CCOCC1 1288115610 FOVBDPJHPWHMDP-UHFFFAOYSA-N 461.567 0.147 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(CO)CC2)n1CCC(=O)N1CCCCCC1 1288825093 ASDCOBNXZBOMFQ-MRXNPFEDSA-N 456.613 0.890 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCOCC2)n1Cc1ccccc1CN1CCC(O)CC1 1288879398 FLWHXGSIOZOLSS-KRWDZBQOSA-N 478.619 0.730 0 10 JCAE C[C@H](Oc1ccc(F)cc1)c1nnc(N(C)CCNS(C)(=O)=O)n1C[C@H]1COCCO1 1288919623 CTNUBSSKUJNFMZ-YOEHRIQHSA-N 457.528 0.958 0 10 JCAE CC[C@H](C)c1nnc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1Cc1ccc(F)cn1 1291642669 BRYZSGFMLMTVGK-AWEZNQCLSA-N 457.514 0.841 0 10 JCAE O=C(NCCn1ncnn1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 1294681829 DHUGISRDMUJPEE-UHFFFAOYSA-N 459.507 0.753 0 10 JCAE CCCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(CC(=O)NC2CCCCC2)CC1 1294873470 IFXFQKAFRCEJJF-UHFFFAOYSA-N 476.626 0.513 0 10 JCAE CCNS(=O)(=O)[C@@H]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2ccncc2)C1 1296325385 GRPSIBVZBJDMKM-GDBMZVCRSA-N 471.609 0.044 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(NC(=O)COC)CC3)n2C[C@]2(O)CCSC2)CCOC1 1296605419 GGPBCPLHALKQGY-NHCUHLMSSA-N 469.608 0.530 0 10 JCAE CNC(=O)[C@]1(C)CCN(c2nnc(-c3ccc(OC)c(OC)c3)n2C[C@]2(O)CCN(C)C2)C1 1299012962 HHLJHBNUHIDPPK-PKTZIBPZSA-N 458.563 0.991 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCN(C(C)=O)C2)CC1 1299118493 DTDBVPQQBVMFRG-AEFFLSMTSA-N 466.608 0.401 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(Cn3nc(C)cc3C)n2C[C@@H](C)CN2CCOCC2)CCO1 1299154445 GCLPUVCXSFPDCR-LPHOPBHVSA-N 460.583 0.059 0 10 JCAE COCCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1CCN(C(=O)OC)CC1 1301815982 FFMJTXIOKSROJI-KRWDZBQOSA-N 473.596 0.758 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(C)C(=O)[C@H]2C)n1Cc1ccc(N2CCOCC2)nc1 1303401552 BFFHFCCGKRNYBS-MRXNPFEDSA-N 456.551 0.363 0 10 JCAE CC(C)NC(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1303422608 DAKUUAOCZOJKMA-SFHVURJKSA-N 474.610 0.172 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cnn(C)c3)CC2)n1CCCN1CCCC1 1303862001 HKKFKLDEFGHWIG-KRWDZBQOSA-N 465.628 0.434 0 10 JCAE Cc1ncsc1CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1304070022 HGYZQSNKOJDIPW-ZFWWWQNUSA-N 488.661 0.658 0 10 JCAE Cc1c(Cn2c(C(=O)NC(C)C)nnc2N2CCN([C@@H](C)C(=O)NC3CC3)CC2)cnn1C 1304098276 IFNJXPSKHWSNDY-INIZCTEOSA-N 457.583 0.296 0 10 JCAE CCc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCNC(=O)[C@@H]2CC)s1 1305965242 CGKODWWITPURFD-IRXDYDNUSA-N 482.632 0.998 0 10 JCAE CC[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CCN1CCOC 1306426763 GHVGBWMYISLHDW-KURKYZTESA-N 483.639 0.058 0 10 JCAE CCC[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCS(=O)(=O)N2CCSCC2)CCO1 1306613416 BFEGOHTVQFGDFX-KRWDZBQOSA-N 486.664 0.898 0 10 JCAE CCn1nc(-c2nnc(N3C[C@H](OC)[C@H](OC)C3)n2CC(=O)NCC(F)F)c2ccccc2c1=O 1313964738 FKPXJECBPMGHKR-IYBDPMFKSA-N 491.499 0.906 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(-c3cnccn3)n2CCS(=O)(=O)Cc2ccccc2)CC1 1313991889 CCUIFBVXLKBIPC-UHFFFAOYSA-N 498.613 0.608 0 10 JCAE CCOC(C)(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ncccn2)CC1 1314042683 CVAOUXFUWYIIKJ-HNNXBMFYSA-N 452.585 0.820 0 10 JCAE CNC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(Cc2csc(C)n2)CC1 1315048311 DSSBBFNCQAKJCF-OAHLLOKOSA-N 467.621 0.403 0 10 JCAE COC[C@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C2CCOCC2)C[C@@H]1C)OC 1315789754 CGLRFNOJEPTSKN-HKUYNNGSSA-N 450.584 0.865 0 10 JCAE COC[C@@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(OC)c2)C[C@H](C)O1 1315944936 GNMNUQOHMZITOU-VDGAXYAQSA-N 495.602 0.908 0 10 JCAE CS(=O)(=O)NC1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCSC2)CC1 1316354438 HCLJWVKJXCIMCM-LSDHHAIUSA-N 477.678 0.841 0 10 JCAE CC(=O)NC[C@H]1CN(c2nnc(CN3CCCC3=O)n2CCN(C)C(=O)OC(C)(C)C)CCO1 1359451835 AGCPNALYNKUVMT-KRWDZBQOSA-N 479.582 0.609 0 10 JCAE CC(C)NC(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)NC(C)(C)C)CC1 1360260417 AJIJOJSZFWUONG-UHFFFAOYSA-N 450.588 0.961 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(CO)CC2)n1Cc1ccc2c(c1)C(=O)NCC2 1360680524 DAWQQCPTYWDXCO-AWEZNQCLSA-N 462.576 0.431 0 10 JCAE Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2cnc(N3CCOCC3)s2)[C@H](C)O)cc1 1448619847 GWPXVSTYAPDVDF-WMLDXEAASA-N 454.574 0.632 0 10 JCAE C[C@H]1COCCN1C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1 1450522216 HFKJJRCUWSAABP-INIZCTEOSA-N 450.561 0.132 0 10 JCAE COC(=O)CC1(CS(=O)(=O)N2CCC(NS(=O)(=O)NCC(F)(F)F)CC2)CC1 1463551191 FRHSKTDSUODLIH-UHFFFAOYSA-N 451.489 0.110 0 10 JCAE COC(=O)C1(O)CCN(C(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(C(C)C)cc2)CC1 1466123644 GCSHXQBCSHCZHD-FUHWJXTLSA-N 454.545 0.460 0 10 JCAE O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 1472497182 DSJKICRWUCSKIH-HZPDHXFCSA-N 459.450 0.202 0 10 JCAE Cc1nnc(N2CCN(CC(=O)N[C@@H]3CCC[C@H](C)C3)CC2)n1CC1(O)CCS(=O)(=O)CC1 1492918499 DCBVLETUEUTNJE-PKOBYXMFSA-N 482.651 0.343 0 10 JCAE C[C@H]1CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCCCC2)C[C@@H](C)O1 1494340355 BSPWOJJPSHLTJJ-BBWFWOEESA-N 457.597 0.920 0 10 JCAE CCc1nnc(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1C[C@@](C)(O)c1ccccc1 1499198186 DGCQPNBOLBKVGE-JOCHJYFZSA-N 454.535 0.215 0 10 JCAE CCCN1CC[C@H](Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@H](C(N)=O)C2)C1 1500943076 GBRRLSJESJBXRD-BZSNNMDCSA-N 483.639 0.045 0 10 JCAE CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1CC(F)(F)C1)[C@@H]1CCS(=O)(=O)C1 1501618313 CXEAOTSOEIUKNZ-CABCVRRESA-N 497.590 0.670 0 10 JCAE CCN(CCCn1c(-c2ccccc2OC)nnc1N1CCN2C(=O)NC[C@H]2C1)S(C)(=O)=O 1502180130 DBTYTIIZWIUOQZ-INIZCTEOSA-N 477.591 0.839 0 10 JCAE COC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCSC2)CC1 1503866715 AOHWPPCBDGSQKZ-GDBMZVCRSA-N 473.621 0.754 0 10 JCAE COC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(S(C)(=O)=O)CCCC2)CC1 1503895579 DOLFKXMXQRIQFW-OAHLLOKOSA-N 489.620 0.426 0 10 JCAE COCC(=O)NC1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCCC2(C)C)CC1 1504540077 FYWGPMIUADMXRH-KSFYIVLOSA-N 483.635 0.853 0 10 JCAE COCCN1CCN(c2nnc(COc3ccc(OC)cc3)n2C[C@@]2(O)CCN(C)C2)CC1 1504925195 AZGPNFARJOYQGR-HSZRJFAPSA-N 460.579 0.701 0 10 JCAE CC(=O)N1CCN([C@@H]2CN(c3nnc(C(=O)NC(C)C)n3C[C@@]3(C)COCCO3)C[C@H]2C)CC1 1508266851 CAPGDQAZWSHCOD-BOCKYXSRSA-N 477.610 0.211 0 10 JCAE Cc1nc(C)c(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@H](C(N)=O)C2)s1 1511493047 FCHMNBAODKCCEI-HUUCEWRRSA-N 483.620 0.434 0 10 JCAE C[C@@H]1CN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CCNS(C)(=O)=O)CCCO1 1512440624 AGOFHZCLTZQFQO-CQSZACIVSA-N 461.548 0.356 0 10 JCAE CCc1cnc(CCn2c(CN3CCCC3=O)nnc2N(C)CC(=O)N2CCOCC2)s1 1513702258 FXZDNFWVFKFVSK-UHFFFAOYSA-N 461.592 0.957 0 10 JCAE CCO[C@@]1(c2nnc(N3CC(C)(OC)C3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CCOC1 1516163188 GJWDRYVLKAKXDX-QHCPKHFHSA-N 472.546 0.419 0 10 JCAE CNC(=O)[C@@H]1CN(c2nnc(CN3CCCC3=O)n2C[C@@H](C)Oc2ccccc2F)CCO1 1517543689 GUUPCNZKXLFISC-QAPCUYQASA-N 460.510 0.958 0 10 JCAE CNC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(SC)CCN(C)CC2)CC1 1517613687 GERHIZLKVVMEAR-MRXNPFEDSA-N 485.680 0.469 0 10 JCAE CNS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(C2CCC(C)CC2)CC1 1517622211 FINCTGNYYLCHRM-UHFFFAOYSA-N 455.629 0.666 0 10 JCAE COC[C@@H]1CN(c2nnc(Cc3ccccn3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CCO1 1518925911 GNOMJCSANGVHLX-AEFFLSMTSA-N 450.565 0.397 0 10 JCAE CO[C@H]1CN(c2nnc([C@@H]3CCOC3)n2CCNS(=O)(=O)c2ccccc2)C[C@H]1OC 1519505818 GIDHMANITDPZRV-NXHRZFHOSA-N 451.549 0.611 0 10 JCAE C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCN(CCOc2ccccc2Cl)CC1 1540528315 HLGHIOLLCLNQKI-HNNXBMFYSA-N 455.968 0.964 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2Cc2ccc(C[S@@](C)=O)cc2)CCO1 1541070257 CSNPRNGSIFAAQY-NMWVFERUSA-N 488.614 0.782 0 10 JCAE C[C@H](C(=O)NC1CC1)N1CCN(c2nnc(CC3CCCC3)n2CCS(=O)(=O)N(C)C)CC1 1541122414 DSCOSSPHIUZXLL-QGZVFWFLSA-N 481.667 0.691 0 10 JCAE CCc1cnc(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CC(=O)N(C)C[C@@H]2C)s1 1546326213 GEPMALNFOFSEGV-QWHCGFSZSA-N 455.610 0.817 0 10 JCAE CCC[C@H](C)C(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1546862483 HCLIIWPSQNOSTQ-ULQDDVLXSA-N 481.623 0.289 0 10 JCAE CCN1CCN(c2nnc(C(=O)NCc3ccc(Cl)cc3)n2CCS(=O)(=O)NC)C[C@@H]1C 1547706908 CWVIXYQLKFKKQR-HNNXBMFYSA-N 484.026 0.941 0 10 JCAE CCO[C@]1(c2nnc(N3CCC(CC(=O)NC)CC3)n2C[C@@]2(O)CCN(C)C2)CCOC1 1547888358 GVALDRSRXPSGDS-FGZHOGPDSA-N 450.584 0.349 0 10 JCAE CCOC1CC(O)(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCCO[C@H](C)C2)C1 1548041025 DHNMDGWEUMNELP-NZEHOUKNSA-N 473.596 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1766214180 BRJXVGAEPRLCEF-KRWDZBQOSA-N 491.980 0.729 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc(C(=O)Nc2ccccn2)n1CCc1cccnc1 1767000011 AGZLEYDTVHXJHO-UHFFFAOYSA-N 450.503 0.858 0 10 JCAE CN(Cc1ccccn1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1ccn(C)n1 1767120425 CGULYXGDYZATFA-SFHVURJKSA-N 460.564 0.619 0 10 JCAE CN(CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCS(=O)(=O)CC1)c1ccccc1 1767326935 GINKTNGVSHKICD-KRWDZBQOSA-N 467.617 0.942 0 10 JCAE CNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCc2ccc(S(C)(=O)=O)cc2)CC1 1767692983 FVCXONYWWOHFLG-GOSISDBHSA-N 474.587 0.838 0 10 JCAE CO[C@H]1COCC[C@@H]1Cn1c(Cc2ccncc2)nnc1N1CCN(CC(=O)N(C)C)CC1 1769124930 FXABDLIDDUDRME-UXHICEINSA-N 457.579 0.526 0 10 JCAE CNC(=O)[C@H]1CCCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccc3c2OCO3)C1 1769189260 GUODWHNLJQTLME-HIFRSBDPSA-N 464.548 0.628 0 10 JCAE CNC(=O)CCCN(C)c1nnc(-c2sc(N3CCOCC3)nc2C)n1CC(=O)N(C)C 1769278377 GQSJHGAZRPMMPB-UHFFFAOYSA-N 464.596 0.597 0 10 JCAE COCC(=O)NC1CCN(c2nnc(Cn3nc(C)cc3C)n2CC(=O)NCC2CC2)CC1 1770690275 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1859598757 WPVHWAAZYFSHMS-HNNXBMFYSA-N 450.517 0.138 0 10 JCAE COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2=O 1860362026 XQPLLRCYIXUCSL-IBGZPJMESA-N 465.462 0.995 0 10 JCAE CC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O)C(=O)NCCCN1CCCC1=O 1861516881 PZMFXFHTPLZWPX-IBGZPJMESA-N 472.542 0.956 0 10 JCAE CS(=O)(=O)Nc1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCCCCN2CCCC2)cc1 1861540413 ZLQYSBMEHCXAMB-MOPGFXCFSA-N 452.577 0.626 0 10 JCAE CC(C)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1861750811 ALLKGHSYXLMGDG-SUMWQHHRSA-N 459.952 0.461 0 10 JCAE Cc1ccc(C2=C(NCCc3ccc(S(N)(=O)=O)cc3)C(=O)N(CCN3CCOCC3)C2=O)cc1 1863623929 PMPRWQQCDZJUEJ-UHFFFAOYSA-N 498.605 0.887 0 10 JCAE CCCOc1ccccc1[C@@H]1C(C(=O)NC[C@@H]2CCCO2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865716744 IECAVSZDJBQFPG-WMLDXEAASA-N 470.526 0.863 0 10 JCAE C[C@H]1CCCCN1C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc2c(c1)OCCO2 1865732675 QHFRWUWGJLPVIY-SUMWQHHRSA-N 468.510 0.951 0 10 JCAE O=C(COc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)NCCc1ccc(O)cc1 1865847228 WJEURLAURMSWDZ-INIZCTEOSA-N 451.435 0.531 0 10 JCAE COCCCN(C(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1)[C@@H]1CCS(=O)(=O)C1 1866365412 ZQABBDWQEBCUMH-MSOLQXFVSA-N 469.560 0.599 0 10 JCAE CCC[C@@H](NC(=O)CC[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1866923240 PFQRZDLKHXAIMU-MAUKXSAKSA-N 487.600 0.950 0 10 JCAE CC[C@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)NCCCc1ccc(S(N)(=O)=O)cc1 1867603736 VVLHJQRUCKPOBI-IBGZPJMESA-N 496.611 0.963 0 10 JCAE C[C@@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)NC[C@H](O)CN(C)S(=O)(=O)c1ccccc1 1867880651 DOYJLGUHGAVZAQ-APWZRJJASA-N 462.572 0.669 0 10 JCAE C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)N3CCc4ccc(S(N)(=O)=O)cc4C3)cc2C1=O 1868121039 FPPZARJJVQVFFJ-LLVKDONJSA-N 457.464 0.602 0 10 JCAE C[C@@H](C(=O)Nc1nc(N2CCOCC2)nn1[C@H]1CCS(=O)(=O)C1)N1C(=O)c2ccccc2C1=O 1869952587 IJOYCPOVIIENCM-KBPBESRZSA-N 488.526 0.098 0 10 JCAE COCCOCC(=O)Nc1nc(N2CCN(Cc3ccccc3)CC2)nn1[C@@H]1CCS(=O)(=O)C1 1870082804 GCMFVJFWQFTHDB-LJQANCHMSA-N 492.602 0.561 0 10 JCAE CCN(CC)CCCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CSc1nnnn1C 1870310229 OYZHBCHDLKSBOR-UHFFFAOYSA-N 479.607 0.634 0 10 JCAE CCN1CCN(Cc2cc(=O)c(OCC(=O)NCCCO)cn2CCCCCCO)CC1 1870355682 AKWHSOFRCDQAEL-UHFFFAOYSA-N 452.596 0.416 0 10 JCAE O=C1CSC(=O)N1CCn1cc(OCCCO)c(=O)cc1CN1CCC2(CC1)OCCO2 1870360969 JCWQTRSQUTWCFI-UHFFFAOYSA-N 467.544 0.644 0 10 JCAE CCCCN(C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1CCCO 1870429642 JBONMPSFKLHBPI-UHFFFAOYSA-N 471.562 0.957 0 10 JCAE COCCOC(=O)COc1cn(CCOc2ccc(OC)cc2)c(CN(C)CCO)cc1=O 1870478773 SZPCTXAAEXDYBB-UHFFFAOYSA-N 464.515 0.928 0 10 JCAE CN(C[C@H]1CCCO1)C(=O)COc1cn(Cc2ccco2)c(CN2CCN(CCO)CC2)cc1=O 1870549963 NMGTYNNFMBETIF-OAQYLSRUSA-N 488.585 0.616 0 10 JCAE COc1ccc(CNC(=O)COc2cn(CCCCCO)c(CN3CC(O)C3)cc2=O)cc1 1870648776 LVPQVTOSUAXVKP-UHFFFAOYSA-N 459.543 0.891 0 10 JCAE COc1ccc(CCN2C(=O)N[C@@H](CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1874007495 SYDPIFQMONJTHR-IBGZPJMESA-N 474.539 0.555 0 10 JCAE COCCn1c(C(=O)N2CCC(N(C)c3cc(C)ncn3)CC2)cc2c(=O)n(C)c(=O)n(C)c21 1889801195 UFKLCJAEKZBFCQ-UHFFFAOYSA-N 469.546 0.525 0 10 JCAE O=C(c1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCC2)N1CC[C@H](COc2ccc3nncn3n2)C1 1890285251 OLQFIFCIHFFTRE-LSDHHAIUSA-N 471.543 0.710 0 10 JCAE Cc1ccn(-c2ccc(=NCCNC(=O)[C@H]3CCCN3S(=O)(=O)c3ccccc3F)[nH]n2)n1 1890560143 RLLWAJUZRIIZBP-QGZVFWFLSA-N 473.534 0.913 0 10 JCAE Cn1nnc2c(N3CCN(C(=O)C4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)CC3)ncnc21 1890666283 IHXKCPAAVXMHKW-UHFFFAOYSA-N 488.549 0.647 0 10 JCAE CCN=c1[nH]c(C)cc(=NCCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)[nH]1 1890769258 CYEGONUWZARMAP-HNNXBMFYSA-N 451.553 0.047 0 10 JCAE Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CCC(=O)N1CCC[C@@H](NS(=O)(=O)C2CC2)C1 1891514610 VYOJSXAYMPIGSZ-SJORKVTESA-N 472.633 0.865 0 10 JCAE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccnnc3)CC2)cc1 1892003437 LGAGCGGBOSUSNP-UHFFFAOYSA-N 463.560 0.723 0 10 JCAE CCCn1c(C(=O)N2CCO[C@H](C(=O)N3CCOCC3)C2)cc2c(=O)n3ccccc3nc21 1892072537 OVOUTGKBZCBKQY-SFHVURJKSA-N 453.499 0.759 0 10 JCAE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCO[C@@H](C(=O)N3CCCC3)C2)cc1 1892118565 LWHGCZOKQIMMJG-HXUWFJFHSA-N 483.587 0.434 0 10 JCAE O=C(NCC(=O)N1CCC[C@@H](Oc2cccnn2)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892253624 TZWRZKCOFRMNNM-GOSISDBHSA-N 489.554 0.297 0 10 JCAE CC(C)(C)OC(=O)NC[C@H](O)CC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1S(C)(=O)=O 2022874767 CXEJCLRHEVIZPR-RDBSUJKOSA-N 465.569 0.411 0 10 JCAE CN(Cc1nc(NC(=O)[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)n[nH]1)C(=O)OC(C)(C)C 2080682971 RJYLFVGPVUYMAF-KGYLQXTDSA-N 456.500 0.451 0 10 JCAE CC(C)(C)OC(=O)NCc1nc(NC(=O)[C@@H]2[C@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)n[nH]1 2080888688 RPVZTXQYVOBNKV-WCFLWFBJSA-N 456.500 0.499 0 10 JCAE CC(C)(C)OC(=O)NCCN(C(=O)[C@@H]1[C@@H](O)[C@H](O)CN1C(=O)OC(C)(C)C)C1CCOCC1 2136155581 HMELMBDJOQLKDY-IKGGRYGDSA-N 473.567 0.860 0 10 JCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)N1CCC[C@H](N(CC(F)F)C(=O)C(F)(F)F)C1 2200893034 MHECCIVNPHUSHB-IMIFBBOLSA-N 489.438 0.975 0 10 JCAE CN(CC1(O)CN(C(=O)OC(C)(C)C)C1)C(=O)c1c(CNC(=O)OC(C)(C)C)nnn1C 2259130880 FCCPUKFWTYKSOY-UHFFFAOYSA-N 454.528 0.894 0 10 JCAE CC(C)(C)OC(=O)NCCOCCOCCC(=O)NC(CO)(CO)CNC(=O)OC(C)(C)C 2268184075 SZKONDGVNNHFAY-UHFFFAOYSA-N 479.571 0.299 0 10 JCAE CC(C)(C)N(CCS(C)(=O)=O)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2286026517 KZRHJGWFHXBDDV-OAHLLOKOSA-N 464.562 0.841 0 10 JCAE NC[C@@H](NS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(F)(F)C(F)(F)F 2286034333 GYKKSCPIIZNLJO-WDEREUQCSA-N 463.381 0.810 0 10 JCAE C[C@@H](NS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C1CCS(=O)(=O)CC1 2286043167 VZIVAPCXIQQCLC-CJNGLKHVSA-N 462.546 0.499 0 10 JCAE O=C(c1cc(I)ccc1Br)N1C[C@H](O)[C@@H](O)[C@H](CO)C1 2289514848 GMOHYHFSPUGSHP-QILRFPOHSA-N 456.074 0.840 0 10 JCAE CNC(=O)[C@@H]1C[C@]2(C[C@@H]2C(=O)NCCc2c(C)nn(C)c2C)CN1S(=O)(=O)c1ccccc1 2297729274 FNGFHGPNFDXRHV-ZRCGQRJVSA-N 473.599 0.911 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2CCN1C2 2320909744 FQFGGTAYFQVEKU-LSDHHAIUSA-N 458.556 0.044 0 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O=C1NC(=O)[C@@H]2[C@@H]1Sc1c(sc(=O)n1CC(=O)N1CCOCC1)[C@@H]2c1ccc(O)cc1 261368073 SDLNZBQWJPNKOZ-ILXRZTDVSA-N 461.521 0.353 0 10 JCAE CCN1CCN(C(=O)CC2CCN(C(=O)Cc3cc(F)c(OC)c(S(N)(=O)=O)c3)CC2)CC1 518211970 OLDAASRJUDFLNY-UHFFFAOYSA-N 484.594 0.817 0 10 JCAE CCc1cccc(CC)c1NC(=O)CN(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 583925041 AUHZCTNOOXHEBU-QZTJIDSGSA-N 457.618 0.931 0 10 JCAE O=S(=O)(N1CCCC1)N1CCN(c2ccc(N3CCN(C[C@@H]4CCCO4)CC3)nn2)CC1 585476080 YTTZVQUBOSEIIC-IBGZPJMESA-N 465.624 0.240 0 10 JCAE CS(=O)(=O)Cc1ccc(C(=O)NC2CCN(C(=O)NCCCN3CCOCC3)CC2)cc1 585922294 MKILLIVZVYRFFH-UHFFFAOYSA-N 466.604 0.857 0 10 JCAE CCOC(=O)N1CCC(NC(=O)CN2CCN(c3ccccc3S(=O)(=O)NC)CC2)CC1 727931234 JSVIJALAUFGGJP-UHFFFAOYSA-N 467.592 0.454 0 10 JCAE O=C(NCCn1cc(C(=O)N[C@H](CO)C(=O)O)nn1)OCC1c2ccccc2-c2ccccc21 757303156 UMYRVHDXMVDZRG-HXUWFJFHSA-N 465.466 0.992 0 10 JCAE COc1ccc(C(=O)N(CCN(C)C)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)NC1CC1 1137188974 AZBLBRFNADNZKY-INIZCTEOSA-N 459.590 0.327 0 10 JCAE CCOc1ccc(NC(=O)[C@@H](C)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 1191753104 DQXTVNYIGSAJOJ-AEFFLSMTSA-N 452.577 0.333 0 10 JCAE CN1CCN(C(=O)CN(C)S(=O)(=O)[C@H]2CCCN(C(=O)OCc3ccccc3)C2)CC1 1213623794 DDYQUEDRZIXXDS-IBGZPJMESA-N 452.577 0.823 0 10 JCAE CC(=O)NC[C@@H]1CN(c2nnc(Cn3nc(C)cc3C)n2CCC2(O)CCOCC2)CCO1 1286943521 AWFYTFVHVCIPMB-LJQANCHMSA-N 461.567 0.413 0 10 JCAE CC1(C)CN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2(O)CCOCC2)CCO1 1289036738 AALKKYGVPRHPRW-INIZCTEOSA-N 473.596 0.158 0 10 JCAE CC[C@H](C)NC(=O)CN1CCN(c2nnc([C@@H]3COc4ccccc4O3)n2CC(=O)N(C)C)CC1 1291838220 AGEFLLFMEGHOHR-PXNSSMCTSA-N 485.589 0.916 0 10 JCAE CCNC(=O)N1CCN(c2nnc(-c3cnccn3)n2CC2(S(C)(=O)=O)CCCC2)CC1 1296309788 GZFYGQZIVVUTBB-UHFFFAOYSA-N 462.580 0.944 0 10 JCAE CCNC(=O)N1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)SC)CC1 1296314721 GSHUTQFUBJPAPC-OAHLLOKOSA-N 489.668 0.604 0 10 JCAE CCOC(=O)N1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CC(C)(C)C(=O)NC)CC1 1296365405 HDDJQCBOUYHFJL-OAQYLSRUSA-N 452.556 0.981 0 10 JCAE COC(=O)[C@@H]1CN(C(=O)[C@H](C)NS(=O)(=O)c2cnn(C)c2)C[C@H]1c1ccc(F)cc1F 1299673900 DPUAFAITABDSLH-KNXALSJPSA-N 456.471 0.780 0 10 JCAE COc1ccccc1CN(CCO)c1nnc(-c2ccccn2)n1C[C@@]1(O)CCS(=O)(=O)C1 1300604321 GGZNGCIONFLYDO-QFIPXVFZSA-N 473.555 0.897 0 10 JCAE COC[C@@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CCOCC2)CC1)OC 1301021242 BYYXJZDETCPICZ-FUHWJXTLSA-N 457.597 0.143 0 10 JCAE COCCN1C[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CC[C@@H]3OCCC[C@@H]3C2)CC1=O 1301859608 DSCIXAFOXNUYAE-MLHJIOFPSA-N 484.623 0.389 0 10 JCAE CS(=O)(=O)[C@@H]1CCCCN(c2nnc(-c3cnccn3)n2C[C@H]2CCN(S(C)(=O)=O)C2)C1 1302426609 AYRWVSDTGTWEKU-JKSUJKDBSA-N 483.620 0.420 0 10 JCAE CS(=O)(=O)[C@H]1CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCC2(O)CCOCC2)C1 1302437884 BDBAFQNGLDAPBQ-CVEARBPZSA-N 476.621 0.125 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCN(c3ccccc3F)CC2)n1CC(=O)N1CCOCC1 1303403736 FZXJARULUQFUAQ-UHFFFAOYSA-N 459.526 0.741 0 10 JCAE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCCC[C@H](S(C)(=O)=O)C2)n1CC1CCOCC1 1303851611 GMLSNUHBUGVVOI-ZBFHGGJFSA-N 463.626 0.718 0 10 JCAE C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1 1307606129 FPOBUVAVVDSRMC-RDTXWAMCSA-N 458.606 0.987 0 10 JCAE CC(C)c1noc(CCNC(=O)NC2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)n1 1311877779 HPFKBKVNXRMDNT-UHFFFAOYSA-N 451.505 0.879 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc(C(=O)NC(C)C)n2C[C@]2(N3CCOCC3)CCSC2)C1 1315082774 GVSCROQOHDBXLK-IIBYNOLFSA-N 466.608 0.624 0 10 JCAE COc1ccc(-c2nnc(N3CCC(OCC(N)=O)CC3)n2CCC(=O)N2CCOCC2)cc1 1315408673 FVYHVTGXERUTPQ-UHFFFAOYSA-N 472.546 0.673 0 10 JCAE CNC(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1 1350776322 GIOBFZTZSBUHLM-INIZCTEOSA-N 451.526 0.764 0 10 JCAE CC(=O)N1CCC[C@H](Cn2c(C)nnc2N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)C1 1359368224 FHRVHIOBSXDITI-OALUTQOASA-N 454.597 0.476 0 10 JCAE Cc1n[nH]cc1CCCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(CC(=O)N(C)C)CC1 1360911337 HWSOVQWTKADWAZ-UHFFFAOYSA-N 480.577 0.800 0 10 JCAE Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)N1CCN(C(=O)CN2CCOCC2)CC1 1440823988 HSJVMRYXWDKBAM-UHFFFAOYSA-N 450.561 0.152 0 10 JCAE O=C(CCN1CCN(C(=O)[C@H]2CCCO2)CC1)N[C@@H]1CC(=O)N(CCOc2ccccc2)C1 1444609702 ATFCSGZVDZPIDU-TZIWHRDSSA-N 458.559 0.496 0 10 JCAE CS(=O)(=O)N1CC[C@H](CNS(=O)(=O)c2cc(C(N)=O)c(F)cc2Br)C1 1463351652 FUZITTTVXQCYJE-MRVPVSSYSA-N 458.331 0.247 0 10 JCAE CC(C)[C@@H](NS(=O)(=O)C1CC1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 1463799203 FENJGTBNVMQFRI-QGZVFWFLSA-N 453.590 0.507 0 10 JCAE CCCN(CC(F)(F)F)C(=O)[C@@H]1CCCN(C(=O)CNS(=O)(=O)c2cnn(C)c2)C1 1465542606 CXJVZAHDNIGVAE-CYBMUJFWSA-N 453.487 0.738 0 10 JCAE CN(C)CCN(C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)[C@H]1CCS(=O)(=O)C1 1465665449 CDUBGXYJHWPVJK-KRWDZBQOSA-N 458.606 0.060 0 10 JCAE C[C@@H](CCN1CCN(C)CC1)NC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1 1467286607 GWPXXRMMXIWUGV-IEZWGBDMSA-N 459.012 0.606 0 10 JCAE COC(=O)c1cnc([C@@H](C)NC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)s1 1469216223 ICORBQIZFWNCPX-LLVKDONJSA-N 454.530 0.787 0 10 JCAE O=C1C[C@H]2CC[C@@H](CN1)N2CCS(=O)(=O)N1CCN(C(=O)OCc2ccccc2)CC1 1473695775 AAYQRMCOTGQMHR-MOPGFXCFSA-N 450.561 0.624 0 10 JCAE C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)Nc3ccc4c(c3)CC(=O)N4C)CC2)C[C@@H](C)O1 1476538470 FTGQJNYIKJPDCC-GASCZTMLSA-N 451.549 0.709 0 10 JCAE Cc1nn(C)c(C)c1CN(C)c1nnc(C(=O)N2CCCC2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1492716343 HFKADZFQLFMSHT-KRWDZBQOSA-N 478.623 0.782 0 10 JCAE C[C@@H]1CCCN(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(CO)CC2)C1 1493804797 IFXIBVLMGZBVHI-MJGOQNOKSA-N 470.640 0.552 0 10 JCAE C[C@@H]1CN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(N3CCOCC3)CC2)CC(C)(C)O1 1494190357 HDXWYQDAJGHDRL-HZPDHXFCSA-N 456.613 0.757 0 10 JCAE CCCNC(=O)Cn1c(-c2cc(OC)cc(OC)c2)nnc1N1CCCN(S(C)(=O)=O)CC1 1501188972 AZHRYKLJNCXITQ-UHFFFAOYSA-N 480.591 0.960 0 10 JCAE CCNC(=O)CN1CCN(c2nnc(COc3cccc(C)c3)n2C[C@]2(O)CCO[C@H]2C)CC1 1502435482 DCVWFEKAWCFZKC-YADARESESA-N 472.590 0.964 0 10 JCAE CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2N(C)CCCC2(C)C)CC1=O 1503684192 FBASSOFVXBTQPH-IRXDYDNUSA-N 483.639 0.010 0 10 JCAE COc1ccncc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(N2CCCC2=O)CC1 1504452488 CAMZBGUKXVCCQW-HNNXBMFYSA-N 477.591 0.931 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(CN3CCOCC3)CC2)n1CC1(S(C)(=O)=O)CCC1 1509633013 BWAZNQJXZQBWBE-UHFFFAOYSA-N 482.651 0.932 0 10 JCAE C[C@H](CN1CCOCC1)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(CC(=O)N(C)C)CC1 1510105790 BPUOTYUSGSFQHS-UYAOXDASSA-N 496.678 0.843 0 10 JCAE C[C@@H]1C(=O)N(C)CCN1c1nnc(Cc2cccnc2)n1CCCN1CCC[C@@H]1C(=O)N(C)C 1511972136 BNTAKSFIKOLUQT-UYAOXDASSA-N 468.606 0.874 0 10 JCAE CC[C@@H](C)NC(=O)CN1CCN(c2nnc(C(C)(C)C)n2CCN2CCCS2(=O)=O)CC1 1513186871 DYBRDISPDUVIMZ-QGZVFWFLSA-N 469.656 0.648 0 10 JCAE CCO[C@@]1(c2nnc(N3CCC(OCC(N)=O)CC3)n2Cc2cccn(CC)c2=O)CCOC1 1516192019 FLZPCYMAEBXQQD-QHCPKHFHSA-N 474.562 0.631 0 10 JCAE CCO[C@@]1(c2nnc(N3CCO[C@H](C(F)(F)F)C3)n2CCNS(=O)(=O)CC)CCOC1 1516219690 DOPJFDDUISFDGQ-BBRMVZONSA-N 471.502 0.637 0 10 JCAE CCS(=O)(=O)CCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@](C)(O)c1ccccc1 1516797930 ALLPWDCMYGZCTA-OXQOHEQNSA-N 470.617 0.959 0 10 JCAE Cn1cccc1-c1nnc(N2CCC[C@H](C(N)=O)C2)n1CCNS(=O)(=O)c1ccccc1 1517394466 DAPHXPSBMJKMBF-INIZCTEOSA-N 457.560 0.964 0 10 JCAE COC(=O)[C@@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](c2ccco2)N(C)C)C1 1517652367 GGIQQTOISLTILE-ZNMIVQPWSA-N 454.553 0.784 0 10 JCAE COCC(=O)NC1CCN(c2nnc(-c3cccn3C)n2C[C@@H]2CCCCS2(=O)=O)CC1 1518658265 FJGFVGFSPVPBKT-KRWDZBQOSA-N 464.592 0.982 0 10 JCAE CSC1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@H](CC(N)=O)C2)CC1 1519972523 CMSKWVLRHHRKAW-CABCVRRESA-N 472.637 0.598 0 10 JCAE CCO[C@@H](C)c1noc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)n1 1539089681 FHEQIAGUGVJJFH-ZDUSSCGKSA-N 451.505 0.560 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC(Cn3cccn3)CC2)n1CCNC(=O)c1cc[nH]n1 1541655548 CWWPOHMYTXHRKU-UHFFFAOYSA-N 454.539 0.683 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCCN(S(C)(=O)=O)CC2)n1CCN(C)C(=O)OC(C)(C)C 1541670816 FTEOYXFSMCGRTI-UHFFFAOYSA-N 487.627 0.755 0 10 JCAE Cc1cccc(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)n1 1542653382 HPNMDYCVWVCIFU-NVXWUHKLSA-N 453.590 0.750 0 10 JCAE C[C@H]1CN(C)C(=O)CN1c1nnc(C(=O)N2CCCC2)n1CCS(=O)(=O)c1ccccc1 1544543465 CANXBZCAFDGPSX-INIZCTEOSA-N 460.560 0.655 0 10 JCAE CCc1nnc(N2CCN(CC(=O)N[C@H](C)CC)CC2)n1CCc1ccc(S(N)(=O)=O)cc1 1546535232 BIHZIRHYVXVVLN-QGZVFWFLSA-N 477.635 0.767 0 10 JCAE CC[C@@H]1C(=O)NCCN1c1nnc(C(=O)NC(C)C)n1CCNC(=O)c1cccc(OC)c1 1546572764 IFUJZBRDCBUSKS-QGZVFWFLSA-N 457.535 0.570 0 10 JCAE CCCNC(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN([C@@H](C)c2nc(CC)no2)CC1 1547240794 AEJJYNKZCVQUHO-JKSUJKDBSA-N 473.582 0.974 0 10 JCAE CCOCc1nnc(N2CCC(OC[C@@H]3CCOC3)CC2)n1C[C@]1(O)CCS(=O)(=O)C1 1548135190 DOQZXPYZWZHRQK-OXQOHEQNSA-N 458.581 0.386 0 10 JCAE CCS(=O)(=O)NCCn1c(Cc2ccccn2)nnc1N1CCO[C@@H](Cn2cccn2)C1 1552401071 CFEBTFNCJWGNFP-GOSISDBHSA-N 460.564 0.305 0 10 JCAE CN(C)S(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CC[C@@H](N2CCCCC2)C1 1552890079 GIYUCRRMVAOXAC-QGZVFWFLSA-N 453.613 0.357 0 10 JCAE CNC(=O)CC1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1554457091 HEDDCZJAMSXWME-CVEARBPZSA-N 467.596 0.006 0 10 JCAE COc1ccccc1OCc1nnc(N2CC[C@@H](C(N)=O)C2)n1CCN1CCCS1(=O)=O 1555099575 DMBXJQXJYVYKDV-OAHLLOKOSA-N 464.548 0.213 0 10 JCAE COCC[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCCC2)C1 1555452805 BRHBVFWMZABYPE-RTBURBONSA-N 470.640 0.960 0 10 JCAE CS(=O)(=O)NCCn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)CCC2CCCC2)CC1 1555818872 GUXIPCOBLVXVMN-GOSISDBHSA-N 468.624 0.950 0 10 JCAE CCOC(=O)C1([S@](C)=O)CCN(C(=O)NCCS(=O)(=O)NCc2ccccc2)CC1 1563585257 BUPLKNPURHOPPI-LJAQVGFWSA-N 459.590 0.592 0 10 JCAE CC(C)c1nnc(N2CCC(CNC(=O)c3cnn(C)c3)CC2)n1CC1(O)CCS(=O)(=O)CC1 1598589210 AORNKRYYOJBUGH-UHFFFAOYSA-N 493.634 0.721 0 10 JCAE CC(C)NC(=O)c1nnc(N(C)[C@H]2CCCN(c3cccnn3)C2)n1CC(=O)NCC(F)F 1608200447 GABVLDKLHVCHSV-AWEZNQCLSA-N 465.509 0.693 0 10 JCAE CC(C)(C)OC(=O)COc1cccc(C(=O)N2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)c1 1610176175 AVZYLECXIWJEEA-QZTJIDSGSA-N 454.545 0.323 0 10 JCAE CC(C)OCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 1611084104 HPPZVIKIEQEJJZ-UXHICEINSA-N 463.627 0.885 0 10 JCAE CC(C)OCCS(=O)(=O)N1CCN(c2nnc(-c3cccn3C)n2C[C@H]2COCCO2)CC1 1611121108 HEVQABSIXIXUMO-SFHVURJKSA-N 482.607 0.576 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(O)(C(F)(F)F)CC2)n1C[C@@]1(O)CCO[C@@H]1C 1611688817 GHYYJUAVRHSHQC-ZOWXZIJZSA-N 471.502 0.322 0 10 JCAE C[C@@H]1CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)C(C)(C)C 1612812632 GMJGLMTXHRPAHG-CABCVRRESA-N 463.626 0.813 0 10 JCAE CC[C@H]1CN(c2nnc(CCN3CCN(c4ccccc4)CC3)n2CCNS(C)(=O)=O)CCO1 1614257186 GFGNEZGOHGDSOK-NRFANRHFSA-N 491.662 0.807 0 10 JCAE O=C1CC[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC(=O)[C@@H](Cc2ccc(O)cc2)N1 1615075049 UEEADNLDEBHEPM-ZWKOTPCHSA-N 455.467 0.592 0 10 JCAE CCO[C@]1(c2nnc(N3CCCN(C(C)=O)CC3)n2CCC2(O)CCOCC2)CCOC1 1616240888 DADSOXZONNBRFD-JOCHJYFZSA-N 451.568 0.920 0 10 JCAE CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC(c2nc(C)no2)CC1 1617327455 DFRHOKCNIIACCQ-UHFFFAOYSA-N 451.553 0.911 0 10 JCAE CN(CC(=O)N1CCOCC1)c1nnc(C(=O)N2CCCC2)n1CC[S@@](=O)C(C)(C)C 1617791638 DINFUUHESYZJLM-WJOKGBTCSA-N 454.597 0.356 0 10 JCAE 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CCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)N(CCOC)CCOC 1868596075 PBIARWBGKREASF-NRFANRHFSA-N 498.646 0.643 0 10 JCAE CCOC(=O)CN(C)C(=O)[C@H](CC)NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O 1868608674 WHHKHQOFNFFETK-SFHVURJKSA-N 460.531 0.764 0 10 JCAE CC(=O)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)CCc2nn3c(C)nnc3s2)CC1 1868898339 PXXADMPDLPURNM-GOSISDBHSA-N 487.561 0.984 0 10 JCAE O=C(NCC(=O)N1CCC[C@H](CO)C1)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)O)C2=O 1869615772 CEIRFQMMBFLPAU-UWJYYQICSA-N 493.516 0.939 0 10 JCAE CCOC(=O)N1CCN(c2nc(=NC(=O)c3cccs3)n([C@H]3CCS(=O)(=O)C3)[nH]2)CC1 1870072733 MHDWCKHVRCRNIR-ZDUSSCGKSA-N 468.561 0.652 0 10 JCAE O=C(COc1cn(CCN2CCOCC2)c(CSCCO)cc1=O)NCc1ccco1 1870292933 ZGSURCODWUDJHB-UHFFFAOYSA-N 451.545 0.694 0 10 JCAE CCOC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)NCCCO)cn2Cc2ccncc2)CC1 1870355307 RGJYBBRZSCYBMD-UHFFFAOYSA-N 487.557 0.443 0 10 JCAE CCOC(=O)CCOc1cn(CCCCN2CCCC2)c(CN(CCO)CCO)cc1=O 1870453528 WWTAOKRDPWUSNQ-UHFFFAOYSA-N 453.580 0.843 0 10 JCAE C[C@@H](O)Cn1cc(OCC(=O)NCc2ccccc2Cl)c(=O)cc1CN(CCO)CCO 1870654162 MFNUKESBHCPKBX-MRXNPFEDSA-N 467.950 0.364 0 10 JCAE CCCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(CCO)CC2)cc1=O 1870658347 GVXAZVRYWMXJOP-UHFFFAOYSA-N 464.588 0.443 0 10 JCAE NS(=O)(=O)c1ccc(NCc2cc(=O)c(OCC(=O)N3CCCCCC3)cn2CCO)cc1 1870932332 IOLKKUAPMXUDDT-UHFFFAOYSA-N 478.571 0.882 0 10 JCAE OCCN(CCO)c1nc(=NCCCCN2CCCC2)[nH]c(=Nc2ccc3c(c2)OCO3)[nH]1 1871537697 VAXMLWSYTBLASW-UHFFFAOYSA-N 459.551 0.267 0 10 JCAE COc1cc(N=c2[nH]c(N3CCC(CO)CC3)nc(=NCCNC(C)=O)[nH]2)cc(OC)c1OC 1871565440 FWADSEKRQUYMDJ-UHFFFAOYSA-N 475.550 0.242 0 10 JCAE Cc1cc(Nc2nc(=NCCN(C)C)nc(N(CCO)CCO)[nH]2)ccc1Br 1871583654 MXOBZPGMXCPCCD-UHFFFAOYSA-N 454.373 0.873 0 10 JCAE CN1C(=O)c2ccc(N=c3[nH]c(N4CC(O)C4)nc(=NCCCCN4CCCC4)[nH]3)cc2C1=O 1871632504 IKOGTKFMKOLAPN-UHFFFAOYSA-N 466.546 0.154 0 10 JCAE OCCN1CCN(c2nc(Nc3ccc(N4CCCC4)cc3)nc(N3CCN(CCO)CC3)n2)CC1 1871734673 ZUUAMGYHFOYXCP-UHFFFAOYSA-N 497.648 0.444 0 10 JCAE 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CC(C)(C)OC(=O)NC(CO)(CO)C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)CC12CCOCC2 2344101839 UGTBXQJTXRHNIQ-OAHLLOKOSA-N 473.567 0.767 0 10 JCAE CC(C)(C)OC(=O)N1CC(c2c[nH][nH]c2=NC(=O)[C@@H]2[C@H](O)[C@H](O)CN2C(=O)OC(C)(C)C)C1 2352370276 NFUGVMDHOHHDLN-QLFBSQMISA-N 467.523 0.446 0 10 JCAE CC(C)(C)OC(=O)NC(CO)(CO)CN[C@]1(C(=O)O)CN(C(=O)OC(C)(C)C)[C@@]2(CCOC2)C1 2377390368 SPROVTSKWNUUFM-VXKWHMMOSA-N 489.566 0.447 0 10 JCAE CCCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1c(N)n(CCC)c(=O)[nH]c1=O 3445500 DFBXYXSMAOUNMQ-UHFFFAOYSA-N 470.486 0.770 0 10 JCAE O=C(Nc1ccc(F)cc1F)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCC(O)CC3)N2C1 15708737 PEWVPBVYQXDXAP-KHYOSLBOSA-N 465.501 0.791 0 10 JCAE biogenic O=C1NC[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)N2C[C@H](NCc3ccc(CO)o3)C[C@H]12 206026962 XUACQPIWDAZGPA-NHCICSSKSA-N 481.597 0.932 0 10 JCAE COc1ccc2c(c1)N1CCN(CC(=O)N3CCOCC3)C[C@H]1[C@H](C(=O)NCc1ccncc1)C2 230129024 FWLXQHQEXDEWHO-VWNXMTODSA-N 479.581 0.928 0 10 JCAE CC(C)(O)[C@H](O)C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 257498391 NXKBQUXBPMOHPK-AYTAZHRVSA-N 496.641 0.825 0 10 JCAE biogenic Cn1c(=O)c2c(ncn2CC(=O)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)n(C)c1=O 585305305 WTZLKMGJZFDOBO-GFCCVEGCSA-N 451.409 0.243 0 10 JCAE Cn1ccnc1S(=O)(=O)C1CCN(C(=O)CNS(=O)(=O)c2cccc(Cl)c2)CC1 585322346 HZQNQYFTRIOMSZ-UHFFFAOYSA-N 460.965 0.817 0 10 JCAE Cn1c(=O)nc(O)c2c1nc(NCCN1CCOCC1)n2C[C@@H](O)COc1ccc(Cl)cc1 606630082 MNLCKJUVZKHXNQ-OAHLLOKOSA-N 478.937 0.673 0 10 JCAE COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@H](C)c3ncon3)CC2)cc1 1151206106 BEGVRGJLIIYOJW-CQSZACIVSA-N 451.505 0.569 0 10 JCAE COC[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1)[C@H]1CCCO1 1169832424 HWGQVXLYXHPLNH-WOJBJXKFSA-N 453.561 0.506 0 10 JCAE CC(C)C(=O)NCCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(c2cnccn2)CC1 1287135108 HXOIROUGDKFYDA-UHFFFAOYSA-N 464.534 0.814 0 10 JCAE CC(C)NC(=O)c1nnc(N2CCC[C@H]2[C@H]2CCCO2)n1CC1(O)CCS(=O)(=O)CC1 1288135793 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460.626 0.597 0 10 JCAE C[C@H]1CN(CCN(C)c2nnc(CNC(=O)c3cccs3)n2CCS(C)(=O)=O)C[C@@H](C)O1 1302906895 AWEQFOQFPBUMAA-IYBDPMFKSA-N 484.648 0.860 0 10 JCAE O=C(Cn1c(COc2ccccc2F)nnc1N1CCN2C(=O)NC[C@@H]2C1)NCC(F)F 1303077834 CAUJCOKTQUNZMV-GFCCVEGCSA-N 453.425 0.591 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N(C)CCS(C)(=O)=O)n1Cc1ccnc(C(F)(F)F)c1 1303819817 HKIZELAWFMDJSI-NSHDSACASA-N 484.526 0.831 0 10 JCAE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@H](CNS(C)(=O)=O)C2)n1C[C@H]1CCCCS1 1303848450 ICXQJRUKPHQBLX-ARFHVFGLSA-N 494.709 0.940 0 10 JCAE CCc1nc(C)c(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)CCN2CCOCC2)o1 1306009406 GQHWNAGXYRIHMG-MRXNPFEDSA-N 452.581 0.856 0 10 JCAE COc1ccc(NC(=O)CN[C@]2(C)CC(C)(C)OC2=O)cc1S(=O)(=O)N1CCOCC1 1307886379 DKGHNPZVISEOJO-HXUWFJFHSA-N 455.533 0.728 0 10 JCAE O=C1N[C@H]2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NCC(F)(F)F)cc3)C[C@@H]2CO1 1309444266 HZZSVMAKZORURP-MFKMUULPSA-N 457.452 0.646 0 10 JCAE CC(=O)N1CCC(NC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)CC1 1310453325 HVNSYHKHTVMBAE-UHFFFAOYSA-N 453.565 0.906 0 10 JCAE CN(CCn1c(C(=O)N2CCCC2)nnc1N(C)[C@H]1CCS(=O)(=O)C1)CC(F)(F)F 1314858952 GWFWGZPNQYEGAU-ZDUSSCGKSA-N 452.503 0.632 0 10 JCAE CN(CCNS(C)(=O)=O)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@H]1CCOC1 1314870957 AFZDMGJOLGMPJL-OAHLLOKOSA-N 486.620 0.217 0 10 JCAE COc1ncccc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)C[C@@H]1CCN(C(C)=O)C1 1315673442 CHOTYKBPZNGSSM-HOCLYGCPSA-N 465.580 0.645 0 10 JCAE COC[C@@H](C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1315783979 DSMMRHPVTUKSQF-GJZGRUSLSA-N 463.626 0.323 0 10 JCAE CS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2CCCCCC[C@@H]21 1316349005 FRTSNWYQMQSLQE-ULQDDVLXSA-N 475.637 0.815 0 10 JCAE CS(=O)(=O)N1CC[C@@H](Cn2c(CN3CCCC3=O)nnc2N2CCN(CC(F)(F)F)CC2)C1 1316351169 AAOKEFFPFMTEIV-OAHLLOKOSA-N 493.556 0.366 0 10 JCAE CC(C)OC[C@@H]1CN(c2nnc([C@H]3CCOC3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CCO1 1360371263 BEYXQMQOQUMUBO-BZSNNMDCSA-N 457.597 0.694 0 10 JCAE C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N(C)CCN1CCN(C(=O)OC(C)(C)C)CC1 1464991839 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