smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cn2cc(CNC(=O)[C@@H]3CCC(=O)N(CCN4CCOCC4)C3)nc2s1 19224302 UICHGWONXAOGBM-OAHLLOKOSA-N 405.524 0.891 0 50 HCAA Cn1cnc(C(=O)N2CCC3(CC2)OCC[C@@](C)(NC(=O)c2cn[nH]c2)[C@@H]3O)c1 1704332486 XTCMBVKMSNKYFE-ZWKOTPCHSA-N 402.455 0.088 0 50 HCAA Cc1ncccc1C(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)N(C)CCO)[C@@H]2CC(C)C)C1 1857715406 PXHZLRDRDVUUHS-WDSOQIARSA-N 416.522 0.928 0 50 HCAA O=C1CC[C@@H](N2Cc3ccc(C(=O)N[C@H]4CCC[C@@H](C(=O)O)C4)cc3C2=O)C(=O)N1 2325897178 QKQCDRIUXFVWJG-IVMMDQJWSA-N 413.430 0.821 0 50 HCAA O=C(c1cn(CCN2CCOCC2)nn1)N1CCCN(C2Cc3ccccc3C2)CC1 15066503 DLKMGGSDUBDTBK-UHFFFAOYSA-N 424.549 0.926 0 50 HCAA CN(Cc1cc[nH]n1)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccc(CCO)cc4)C(=O)[C@H]13)O2 77287680 CQEPWQRAXIDQIR-OZIGNCPNSA-N 408.458 0.890 0 50 HCAA COC(=O)c1cn(CCNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc2c(=O)[nH]nc1-2 263588679 XACMYWHAIBWFLR-CYBMUJFWSA-N 423.429 0.632 0 50 HCAA CC[C@H](CO)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cnccn3)cc2)CC1 408521209 LQXZUEUEWGRXEQ-MRXNPFEDSA-N 419.507 0.806 0 50 HCAA CC(=O)N1C[C@H]2CN(c3ncc(F)c(N4CCOCC4)n3)C[C@]2(CCC(=O)O)C1 1772804563 RBKBEWCXKHMZDU-LIRRHRJNSA-N 407.446 0.602 0 50 HCAA COc1cccc(OCC(=O)N[C@@H]2CN(C(=O)c3csc(=N)[nH]3)CC[C@@H]2O)c1 1857667934 KIJKDUJETLOBQV-HIFRSBDPSA-N 406.464 0.335 0 50 HCAA COCC(=O)N1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@H](C(=O)NC3CC3)C[C@@H]2C1 1857688753 ZDZNXAGKXPAHCZ-WRWLIDTKSA-N 401.463 0.721 0 50 HCAA CC(C)(CCC(=O)O)NC(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2325895848 LAIIAQLVNLAZQA-CQSZACIVSA-N 401.419 0.821 0 50 HCAA COc1cc(CNCCCN2CCCC2=O)ccc1OC[C@H](O)CN1CCOCC1 11878542 FOYGDAFZTIVYPI-LJQANCHMSA-N 421.538 0.869 0 50 HCAA CSCC[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)n1c(O)nc2ccccc2c1=O 888089978 SBRDQQRIKGGPSL-BXUZGUMPSA-N 411.505 0.700 0 50 HCAA O=C(N[C@H]1[C@@H]2C[C@H]1N(C(=O)CN1C(=O)CCC1=O)C2)c1ncc(Cl)cc1Cl 1857531144 WEDITQUDKDNEBT-UQHVFFSPSA-N 411.245 0.867 0 50 HCAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)O[C@H]4COC5CC4C5)cc3C2=O)C(=O)N1 2325900763 INBCDNOKXOAJTJ-LCSXWQTCSA-N 413.430 0.851 0 50 HCAA Cn1cc(OCC(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)cn1 408515741 UIYFVKOORWHAKX-UHFFFAOYSA-N 408.480 0.277 0 50 HCAA Cn1cc(S(=O)(=O)N2C[C@H]3CN(Cc4ccc5c(c4)CCO5)C[C@]3(CO)C2)cn1 1772807824 BIDMGHPOLASJQS-YLJYHZDGSA-N 418.519 0.470 0 50 HCAA C[C@H]1CN(C(=O)CN2C(=O)CC[C@H](N3Cc4ccc(N)cc4C3=O)C2=O)CCCO1 1776004651 WOCCMWVKDGXBQG-GUYCJALGSA-N 414.462 0.380 0 50 HCAA COC1(C(=O)NC[C@H]2CCCO2)CCN(Cc2cc(=O)n3nc(C)cc3[nH]2)CC1 1857668023 FNRKLOZEWPIUEE-MRXNPFEDSA-N 403.483 0.607 0 50 HCAA O=C1CN(C(=O)[C@@H]2CCOC2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857707491 VAJZDWNBAXQDFQ-CYBMUJFWSA-N 409.870 0.834 0 50 HCAA O=C(NC[C@]1(CCO)CCOC1)c1cccc(C(=O)NC[C@]2(CCO)CCOC2)c1 2325723896 REQZQRRLXNNSDE-VXKWHMMOSA-N 420.506 0.724 0 50 HCAA COc1cnc([C@H]2CCCN2C(=O)c2cnn(CCN3CCOCC3)c2)nc1O 2325826870 PAQNJZXDFHJICJ-OAHLLOKOSA-N 402.455 0.697 0 50 HCAA CC(=O)N[C@H](CC(C)C)C(=O)N1CCOC[C@H](NC(=O)[C@H]2Cc3ccccc3O2)C1 2325826985 RDRRZLUWTSEIPL-QWFCFKBJSA-N 417.506 0.885 0 50 HCAA COC(=O)[C@@H]1C[C@@H](n2cc(CC3(O)CCC3)nn2)CN1C(=O)[C@H]1CCc2c[nH]nc21 2325872937 SIKAQQSMNPTMEC-PMPSAXMXSA-N 414.466 0.504 0 50 HCAA Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1-c1ccccc1 20533494 YJSNXOWKXPJHGR-UHFFFAOYSA-N 408.462 0.779 0 50 HCAA CCOC(=O)NC(=O)CSc1nnc(NC(=O)CSc2nc(N)n[nH]2)s1 407947191 BENVAVCHWQHDGF-UHFFFAOYSA-N 418.486 0.334 0 50 HCAA O=C(NC[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1)c1ccc(-n2cnnn2)cc1 1506411335 QDMVTEKEAPSLGA-ZDUSSCGKSA-N 404.438 0.975 0 50 HCAA NC(=O)c1cccnc1N1CCC[C@]2(CCc3c(O)nc(N4CCOCC4)nc32)C1 1857690781 SRJNHZZPQCJGEE-NRFANRHFSA-N 410.478 0.997 0 50 HCAA CC[C@@H]1[C@H](C(=O)NCc2cccnc2)C[C@@H]2CN(C(=O)c3cnccn3)CC(=O)N21 1857707316 NNAPQODGRRZEIU-JFIYKMOQSA-N 408.462 0.640 0 50 HCAA COC(=O)C[C@H]1C(=O)NCCN1C(=O)CC[C@]1(Cc2ccc(C)cc2)CCC(=O)N1 14990377 JOTTYDZVRSGWKN-JTSKRJEESA-N 415.490 0.857 0 50 HCAA CC1(C)CNC(=O)C2(CCN(c3cncc(C(=O)N4CCOCC4)n3)CC2)NC1 1772813002 USWOGCCVIRELIM-UHFFFAOYSA-N 402.499 0.034 0 50 HCAA CCS(=O)(=O)N1CCC[C@@]2(C(=O)NCCc3cscn3)CCN(C)C[C@H]12 1857691578 QTQXKJRVRVHGMG-DOTOQJQBSA-N 400.570 0.938 0 50 HCAA O=C1CN(C[C@@]2(O)CCCN(C(=O)c3cc4c(nc3O)CCCC4)C2)CCCN1 1857737966 LKBFIJQBTSPOSG-NRFANRHFSA-N 402.495 0.455 0 50 HCAA CO[C@@H]1CC[C@H](C(=O)NCc2cc(O)nc(C)n2)C[C@H]1NC(=O)Cn1cccn1 1875241698 WJHSHYHOXUFSGX-NUEKZKHPSA-N 402.455 0.303 0 50 HCAA C[C@@]1(O)C[C@@H]2C[C@H]1C[C@@H]2NC(=O)COCCc1cn(-c2cncc(C(=O)O)c2)nn1 1875357111 ZVZIJELPKCHZIL-HDDHGUNASA-N 415.450 0.585 0 50 HCAA CC(C)C[C@@H](NC(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325895989 OGPLGNBIXLLYIM-HUUCEWRRSA-N 401.419 0.677 0 50 HCAA Cc1nonc1OCCNCc1ccc(OC[C@@H](O)CN2CCN(C)CC2)cc1 23373327 MMFFFWBCUSYWAP-SFHVURJKSA-N 405.499 0.534 0 50 HCAA CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@@H]1CCN(C)C1=O)n2CCC 170598708 MGIXAYYCJAIHTA-GFCCVEGCSA-N 405.455 0.618 0 50 HCAA CN(C)S(=O)(=O)N1C[C@@H]2CN(C(=O)CCc3cccnc3)C[C@]2(CCC(=O)O)C1 1772816715 SSKQBWUVBBLWKQ-QFBILLFUSA-N 424.523 0.446 0 50 HCAA COc1ccc(-c2cc(CNC(=O)C3(OC)CCN(CC(N)=O)CC3)no2)cc1 1857669881 AEDAWASWKBELNU-UHFFFAOYSA-N 402.451 0.933 0 50 HCAA CC(=O)N[C@H](C(=O)NC[C@H]1[C@@H]2CN(C(=O)Cc3c[nH]ccc3=O)C[C@H]12)C(C)(C)C 2325823094 FEUMADMLBCAAFR-OAFZBRQQSA-N 402.495 0.289 0 50 HCAA CO[C@@H]1C[C@@H](C(=O)NCCc2nncn2C)CC[C@H]1NC(=O)c1cccnc1O 2356166057 VKVOMMSDRCVNOZ-NWANDNLSSA-N 402.455 0.188 0 50 HCAA NC(=O)CN1C(=O)/C(=c2\sc3nc(-c4cccs4)nn3c2=O)c2ccccc21 2827193 SCAYWXXMXHTMKI-YPKPFQOOSA-N 409.452 0.629 0 50 HCAA COC(=O)[C@@H](CNC(=O)OC(C)(C)C)N1CCN(C(=O)N2CCOCC2)CC1 170611911 ZXTYXXIEFYCNFV-CQSZACIVSA-N 400.476 0.123 0 50 HCAA Cc1cccc(NC(=O)CC(=O)N2CCCN(S(=O)(=O)N3CCOCC3)CC2)c1 1506397730 GWKJDFROYQOCTB-UHFFFAOYSA-N 424.523 0.435 0 50 HCAA COc1ccc(C(=O)NCCc2n[nH]c(=O)[nH]2)cc1OC1CCN(C(C)=O)CC1 95499892 BLTYMFZPWXYQQB-UHFFFAOYSA-N 403.439 0.469 0 50 HCAA CC(=O)N[C@@H](C)C1CCN(c2ncnc3c2ncn3C2CC(CO)(CO)C2)CC1 888097919 TYLCFAXWZBNARV-ZDUSSCGKSA-N 402.499 0.873 0 50 HCAA CCc1cc(CN2C[C@H]3CN(C(=O)CCc4ccc(O)nn4)C[C@]3(CO)C2)on1 1772710433 ALPOTOJWHVEQMW-XOBRGWDASA-N 401.467 0.618 0 50 HCAA Cn1cc(S(=O)(=O)N2C[C@@H]3CN(Cc4ccc5c(c4)CCO5)C[C@]3(CO)C2)cn1 1772807821 BIDMGHPOLASJQS-FXAWDEMLSA-N 418.519 0.470 0 50 HCAA COc1c(F)cccc1CN1C[C@H]2[C@H](NC(=O)c3cn[nH]c3)CS(=O)(=O)[C@H]2C1 1857694730 VHITZKSJZWREHS-IMJJTQAJSA-N 408.455 0.585 0 50 HCAA O=C1CCN(c2ccccc2C(=O)N2CCC[C@@]23CCCN(CCO)C3=O)C(=O)N1 2100482434 ZEUFWTCHIQOPMY-OAQYLSRUSA-N 414.462 0.722 0 50 HCAA CS(=O)(=O)CCNC(=O)[C@@H]1CCCN(C2CCN(Cc3cccnc3)CC2)C1 82099236 ZTAAYQPGTMXCCU-GOSISDBHSA-N 408.568 0.919 0 50 HCAA Cc1cnc(CNC(=O)Cn2nnnc2[C@@H](c2ccccc2)N2CCOCC2)cn1 426651183 CGEQHAZCTWJMIR-LJQANCHMSA-N 408.466 0.510 0 50 HCAA CN1CCC[C@]2(CO)CCN(C(=O)CN(c3cccc(F)c3)S(C)(=O)=O)C[C@@H]12 1704337463 ZYJSMSNYTOFTQM-IEBWSBKVSA-N 413.515 0.897 0 50 HCAA CN1CC[C@]2(C(=O)NC3(C(N)=O)CCCC3)CCCN(C(=O)c3ccc[nH]3)[C@H]2C1 1800409465 GQPKKYRVRSPCHY-OXJNMPFZSA-N 401.511 0.856 0 50 HCAA CC[C@@H](SC)C(=O)N1CC2(CN(C(=O)[C@H]3CSCN3C(C)=O)CCO2)C1 1875345537 AUFYPEWGOFZYLW-ZIAGYGMSSA-N 401.554 0.489 0 50 HCAA C=CC(=O)N1CCC(C(=O)NCc2ccc(CN3CCS(=O)(=O)CC3)cc2)CC1 2325889525 VCQGCCXVWVVMCL-UHFFFAOYSA-N 419.547 0.958 0 50 HCAA COc1ccccc1OCC(=O)NCc1ccnc(CNS(=O)(=O)N(C)C)c1 2356147139 JLXKFOZBFZSJCY-UHFFFAOYSA-N 408.480 0.681 0 50 HCAA COc1ccc(Cl)cc1N(CC(=O)N1CCC(C(N)=O)CC1)S(C)(=O)=O 785504 XKKHILDFFGEOTC-UHFFFAOYSA-N 403.888 0.839 0 50 HCAA CCn1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3)C2)c(C(=O)NC)n1 2805455 KSNPPGCNKXWWGK-GFCCVEGCSA-N 423.499 0.036 0 50 HCAA CCOC(=O)N1CCN(C(=O)Cn2nnnc2CN2CCc3ccccc3C2)CC1 20878141 CSXXCPNTDTXXRL-UHFFFAOYSA-N 413.482 0.532 0 50 HCAA CCc1nnc(CN(C)C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5cccnc5)C(=O)[C@H]24)O3)o1 77437407 HZRPJIUFICHUTF-YRFFXBIPSA-N 409.446 0.968 0 50 HCAA Cn1ccnc1CN1C[C@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@]2(CO)C1 1772704882 IOGCLRYFPJSDIV-YLJYHZDGSA-N 404.536 0.750 0 50 HCAA CN1C[C@H](C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)CC1=O 1857721104 YXYPKOUOUUURQK-CQSZACIVSA-N 415.494 0.304 0 50 HCAA O=C1CC[C@H](N2Cc3c(cccc3-n3cc(COCCCCO)nn3)C2=O)C(=O)N1 1875356209 KPJDSBWAUDVGEK-KRWDZBQOSA-N 413.434 0.317 0 50 HCAA Cn1c(=O)c2c(nc(N3CCCNCC3)n2Cc2ccccc2Cl)n(C)c1=O 4626520 JBFDJSHNNKJSAF-UHFFFAOYSA-N 402.886 0.935 0 50 HCAA NS(=O)(=O)C1CCN(C[C@@]2(O)CCCN(C(=O)c3cccn3C3CC3)C2)CC1 1857735365 AOJPNBCFNXMSQQ-IBGZPJMESA-N 410.540 0.543 0 50 HCAA Cc1cccc(C(=O)N2CC(=O)N3[C@@H](C[C@H](C(=O)NCCO)[C@@H]3CC(C)C)C2)n1 1857740595 LQOYIPRERMHNDH-BQFCYCMXSA-N 402.495 0.586 0 50 HCAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)Cc2ncc[nH]2)cc1OC 72143617 CMLLRGFTMBDPJI-OAHLLOKOSA-N 401.467 0.776 0 50 HCAA CCCN1CCCN(C(=O)[C@H]2C[C@H]2C(=O)N2CCCN(CCC)C(=O)C2)CC1=O 2325743975 RORIRCNKEPRNFI-CALCHBBNSA-N 406.527 0.564 0 50 HCAA CC(C)C[C@@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2)C(=O)O 2325896654 CSZQVAIWFAUMMP-HUUCEWRRSA-N 401.419 0.677 0 50 HCAA COCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 2062054 IKOKZITWPGSQRG-UHFFFAOYSA-N 404.448 0.905 0 50 HCAA COC(=O)c1cn(-c2ccc([C@H](O)CN3CCN(C)CC3)cc2)cc2c(=O)[nH]nc1-2 253403466 HENYPULXAWHRKN-GOSISDBHSA-N 411.462 0.733 0 50 HCAA CO[C@H]1C[C@@H](C(=O)N2CCSCC2)CC[C@@H]1NS(=O)(=O)C1CCOCC1 1857681232 DKAKKENCTVBVRY-BPUTZDHNSA-N 406.570 0.844 0 50 HCAA COCCn1cc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2cnn(CCOC)c2)cn1 2325786918 AXAJVGVXMYPUFM-QZTJIDSGSA-N 418.498 0.843 0 50 HCAA C=CC(=O)N1CCC[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)C1 2325889470 SBXZSXQIKCYROI-AWEZNQCLSA-N 423.491 0.776 0 50 HCAA NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N(c3ccccc3)C2=O)cc1 2860164 DZAAJJYRPDZZIW-UHFFFAOYSA-N 402.388 0.268 0 50 HCAA O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]12 14531169 PWAGOXLOBANLGJ-LSDHHAIUSA-N 423.882 0.006 0 50 HCAA CN(Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)[nH]1)[C@H]1COC[C@@H]1O 77452314 OQIBHQHTUKUUTE-HOTGVXAUSA-N 401.419 0.225 0 50 HCAA 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CNS(=O)(=O)CCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n[nH]2)o1 1506412420 YGMVQCSIBFJLSX-UHFFFAOYSA-N 402.376 0.516 0 50 HCAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCS(=O)(=O)N(C)C)CCSCC2)o1 1776111791 QCBHBJFOJVOWFQ-UHFFFAOYSA-N 418.537 0.816 0 50 HCAA O=C(CCc1nc2c(O)nc(S)nc2nc1O)N[C@H](Cc1ccccc1)C(=O)O 1875301041 AWUDUIXILQSTCN-LLVKDONJSA-N 415.431 0.864 0 50 HCAA O=C(c1ccnc2ccnn12)N1CC2CN(C(=O)c3ccnc4ccnn34)CC2C1 2325816641 NZNNVRHQKYQVHZ-UHFFFAOYSA-N 402.418 0.616 0 50 HCAA CCC[C@@H](NC(N)=O)C(=O)N[C@H]1COCCN(C(=O)Cc2csc(CC)n2)C1 2325822443 XUPKJWIEAAZJLS-ZIAGYGMSSA-N 411.528 0.429 0 50 HCAA O=C1NC(=O)[C@@H]2[C@@H]1[C@H](c1ccccc1)N1[C@@H]3C(=O)NC(=O)[C@@H]3[C@H](c3ccccc3)N21 238950667 ZGOMYWGKPKIJLV-COZGXFGHSA-N 402.410 0.298 0 50 HCAA CN1C[C@@]2(CCCN(C(=O)Cc3nc4nc5c(c(=O)n4[nH]3)CCCC5)C2)OC1=O 1506407664 TXZXDVXHTXRPKF-LJQANCHMSA-N 400.439 0.282 0 50 HCAA CN[C@@H]1CCCN(C(=O)COc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)C1 2325896836 ILILLUFCHQAVDL-CJNGLKHVSA-N 414.462 0.037 0 50 HCAA CCOCC(=O)N1CCC(C(=O)N2CCC[C@@]3(CCc4c[nH]c(=N)nc43)C2)CC1 2356145030 XSBULAUQLWSSFH-OAQYLSRUSA-N 401.511 0.971 0 50 HCAA CCS(=O)(=O)c1ncc(CN(C)CCCCN2CCOCC2)n1CCOC 11936378 ZYEPINGLAKLSRX-UHFFFAOYSA-N 402.561 0.867 0 50 HCAA Cn1nc(C(=O)NCCN2CCOCC2)c2c1CCN(C(=O)Cc1cccs1)C2 14741634 WGYAXJCNORBANV-UHFFFAOYSA-N 417.535 0.671 0 50 HCAA Cc1nc(CCNC(=O)[C@@H]2CNC[C@@H](C(=O)N3CCOCC3)C2)sc1Cl 247959824 NXZHJNCDWWQBHC-STQMWFEESA-N 400.932 0.848 0 50 HCAA Cc1ccn(C)c(=O)c1NS(=O)(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 439626120 VILKYOUAZBKDBS-LBPRGKRZSA-N 405.432 0.932 0 50 HCAA CCn1ncc(S(=O)(=O)N2C[C@H]3CN(C(=O)c4cc(C)on4)C[C@@]3(CO)C2)c1C 1775980517 YPMTWWZQGAESSD-KDOFPFPSSA-N 423.495 0.263 0 50 HCAA N[C@@H](CNC(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O)c1ccccc1 2325896122 RPCJZSZCRJYVGY-ROUUACIJSA-N 406.442 0.877 0 50 HCAA C[C@H]1CN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C[C@H](C)O1 4842117 WPJKPJLTLNNPJV-KBPBESRZSA-N 404.510 0.505 0 50 HCAA O=C(O)[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 22066319 QWSAYEBSTMCFKY-OTPOQTMVSA-N 404.371 0.539 0 50 HCAA endogenous,in-man C[C@@H](O)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1Cl 170624379 OGQQGPOXLDESKF-GHMZBOCLSA-N 423.857 0.309 0 50 HCAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C(=O)O)cc3)C(=O)[C@H]12 250757563 NSGPVAGSGZFMBW-ZOZBEKFXSA-N 415.354 0.650 0 50 HCAA Cc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2nc(-c3cnccn3)n[nH]2)cc1 426369177 KVUQZHPUTSBFEO-QGZVFWFLSA-N 420.477 0.577 0 50 HCAA COc1ccccc1-n1cc(CN2CCN(S(=O)(=O)N3CCOCC3)CC2)cn1 824835126 LHXBFSCCPVNOCD-UHFFFAOYSA-N 421.523 0.576 0 50 HCAA CCN1N=C(C(=O)N(C)CCCN(C)C(=O)C2=NN(CC)C(=O)CC2)CCC1=O 2325727908 MJWDIEFBKPXGSU-UHFFFAOYSA-N 406.487 0.290 0 50 HCAA CC(C)[C@H](C(=O)N1C[C@@H]2C[C@@H](O)[C@H]1[C@H]2NC(=O)c1ncc2c(F)cccn12)N(C)C 2325872794 NGQJGQLBJBDOMK-BDISVTLVSA-N 417.485 0.750 0 50 HCAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCCN2CCOCC2)c(F)c1 20452302 JEJCZWOTRWEVOE-IBGZPJMESA-N 422.501 0.363 0 50 HCAA CCN(Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)[nH]1)[C@H]1COC[C@@H]1O 77426372 YTPDLHLESKGXMQ-IRXDYDNUSA-N 415.446 0.615 0 50 HCAA CN(C[C@@H](O)CN1CCOCC1)C(=O)NCCN(C(=O)OC(C)(C)C)C1CC1 751792526 GUHNJCLNTJWSIH-MRXNPFEDSA-N 400.520 0.720 0 50 HCAA Cc1nsnc1C(=O)N1C[C@H]2CN(C(=O)c3n[nH]c4c3CCCC4)C[C@]2(CO)C1 1772819219 HIYUYTJQFBTISQ-BUXKBTBVSA-N 416.507 0.655 0 50 HCAA Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)C2(C(N)=O)CC2)CC3)no1 77354870 IGCXIUQXRUTMKP-UHFFFAOYSA-N 404.448 0.934 0 50 HCAA NC(=O)NCC(=O)N1CCC(N2CCC[C@@H](C(=O)NCc3cccnc3)C2)CC1 82100111 MMKIEFVXOGQNCH-MRXNPFEDSA-N 402.499 0.069 0 50 HCAA Cc1ccn(C[C@@](C)(O)C(=O)N2CCN(C3CCN(C(C)C)CC3)CC2)c(=O)c1 468435743 NNFRINREWJIGGH-JOCHJYFZSA-N 404.555 0.925 0 50 HCAA OCC1(Cn2cnc3c(N4CCC[C@@H]4[C@H]4COCC[C@H]4O)ncnc32)CCOCC1 888097951 VHBSOBJNXYWJFN-BRWVUGGUSA-N 417.510 0.982 0 50 HCAA O=C(COc1cccc(Cl)c1)N1C[C@@H]2CN(C(=O)Cn3cccn3)C[C@]2(CO)C1 1772707778 YOEJJUFBZUAMRS-MGPUTAFESA-N 418.881 0.895 0 50 HCAA O=C(N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)CCc3cc(Cl)no3)C[C@@H]12)C1CC1 1857703988 YPGVWSVEAVYSGC-XQQFMLRXSA-N 401.872 0.411 0 50 HCAA COCCn1nnc([C@@H]2CN(C(=O)c3cc(OC)cc(C(=O)OC)c3)CCO2)n1 1857712530 QFQLWQHOUKFNMF-HNNXBMFYSA-N 405.411 0.328 0 50 HCAA Cc1c(C(=O)NCc2cc(CNS(C)(=O)=O)ccn2)cnn1-c1ccccn1 2100557519 WVULHRKQCAHVKK-UHFFFAOYSA-N 400.464 0.950 0 50 HCAA CC(=O)N1CCN(S(=O)(=O)NC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)CC1 2325819484 GKNBOKXVWPXCIC-WMLDXEAASA-N 422.507 0.121 0 50 HCAA CN1C[C@@]2(CCN(C(=O)c3cc4c(s3)C3(CCNCC3)OCC4)C2)OCC1=O 2356158987 HFSAKBNMRSZUIA-LJQANCHMSA-N 405.520 0.973 0 50 HCAA Cc1ccn(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)n1 2732171 RCBDSZISNLYIBY-INIZCTEOSA-N 408.528 0.841 0 50 HCAA COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)O 4204811 ZTAHSZOKRUWDAV-UHFFFAOYSA-N 404.466 0.472 0 50 HCAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)[C@H]2CCOC2)CC1=O 14541199 PWKMVNHRABLNCS-IRXDYDNUSA-N 405.451 0.237 0 50 HCAA NC(=O)[C@@H]1C(=O)N(CCNc2ncccn2)[C@@]23CCOC[C@H]2[C@H]1c1ccccc1O3 826828498 KDRMLBWKCDYIQX-CTRXZIQJSA-N 409.446 0.741 0 50 HCAA biogenic CNC(=O)CCC(=O)NCC(=O)Nc1cccc(-c2cn(CCCC(=O)O)nn2)c1 1875356734 VYVMKHSOBGHUQC-UHFFFAOYSA-N 416.438 0.391 0 50 HCAA CCc1nc(CN(C)C(=O)[C@@H]2C[C@H](O)[C@@H](NC(=O)c3cc(C4CC4)[nH]n3)C2)no1 2100540755 OQOBOOWWRWYGQA-WHOFXGATSA-N 402.455 0.760 0 50 HCAA CNC(=O)CC[C@H]1CCCCN1C(=O)CCNC(=O)c1ccc(-c2nn[nH]n2)cc1 2325724783 AGBFKEPBSRFZQY-MRXNPFEDSA-N 413.482 0.894 0 50 HCAA OCC1(Cn2cnc3c(N4CCC[C@@H]4[C@@H]4COCC[C@@H]4O)ncnc32)CCOCC1 888097950 VHBSOBJNXYWJFN-BBWFWOEESA-N 417.510 0.982 0 50 HCAA CCOCC(=O)N[C@@]1(C)CC2(CCN(C(=O)c3cc(C)nc(O)c3)CC2)OC[C@@H]1O 1704308124 GAYMFUNYCBOCIH-JXFKEZNVSA-N 421.494 0.763 0 50 HCAA Cn1cc(S(=O)(=O)N2CCO[C@@H](CN3CCOCC3)[C@@H]2c2cccnc2)cn1 1857724793 DBCUYOPYXHHEEA-ROUUACIJSA-N 407.496 0.278 0 50 HCAA CCn1c(SCC(=O)NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 720455 QRXYXTDZGCVOJT-UHFFFAOYSA-N 401.492 0.905 0 50 HCAA O=C(N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1 1576098 GXKYITDLDSANPE-DLBZAZTESA-N 402.403 0.791 0 50 HCAA O=[N+]([O-])N(CCCCCCN(CN1CCOCC1)[N+](=O)[O-])CN1CCOCC1 12343605 GHWWYOGGYYCHCX-UHFFFAOYSA-N 404.468 0.114 0 50 HCAA CCN(CC)CC[C@@H](CO)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 408515428 QYDLYXMUAUAESR-KRWDZBQOSA-N 413.540 0.530 0 50 HCAA N=c1nn[nH]n1CC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 952973770 OXGXCYFXGOUJTI-UHFFFAOYSA-N 404.784 0.892 0 50 HCAA O=C(Nc1nnc(CCN2CCOCC2)s1)[C@@H](c1ccccc1)n1cnnn1 2356166891 DYPYEPOLSIULOJ-OAHLLOKOSA-N 400.468 0.627 0 50 HCAA Cn1c2c(c(=O)n(C)c1=O)[C@](NC(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2 2193308 JNEDGEYSDVCXHY-OAHLLOKOSA-N 416.743 0.877 0 50 HCAA COc1ccc(CCN2C[C@@H](C(=O)N3CCC(C(N)=O)CC3)CC2=O)cc1OC 20718444 IZZAPSNXWCYNOG-INIZCTEOSA-N 403.479 0.819 0 50 HCAA COCC(=O)N1CCc2nc[nH]c2C12CCN(C(=O)CCCn1ccnc1)CC2 95510463 VYMCZUJUTMPYTN-UHFFFAOYSA-N 400.483 0.935 0 50 HCAA O=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)N[C@@H]1CN[C@H](C(=O)O)C1 426689347 XEOZQCDCPFBWAH-KXBFYZLASA-N 406.442 0.919 0 50 HCAA CCn1ncc(S(=O)(=O)N2C[C@@H]3CN(C(=O)c4cc(C)on4)C[C@]3(CO)C2)c1C 1775980513 YPMTWWZQGAESSD-KBXCAEBGSA-N 423.495 0.263 0 50 HCAA CS(=O)(=O)N1CCc2ncc(CNC(=O)[C@H]3COc4ccccc4O3)cc2C1 1875243030 MDWPPDKUORBZBE-GOSISDBHSA-N 403.460 0.856 0 50 HCAA CNC(=O)c1cn(C[C@@H]2CCCN(C(=O)Cn3cc(C(N)=O)c4ccccc43)C2)nn1 1875329680 COHGDMIKILVGDE-CQSZACIVSA-N 423.477 0.630 0 50 HCAA CC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C 863231 NBLCOLRLFMZHKA-CYBMUJFWSA-N 418.475 0.853 0 50 HCAA COC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1 4535587 UVWDERLOWWHARO-ROUUACIJSA-N 416.430 0.880 0 50 HCAA CN(Cc1n[nH]c2c1CCCC2)C(=O)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 20500385 ZOFSKAQESOJIOD-MRXNPFEDSA-N 403.527 0.818 0 50 HCAA COc1ccc(CC(=O)c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2O)cc1 253497369 CEMYFOBDFXVOKV-WHZJULEDSA-N 420.414 0.005 0 50 HCAA CC[C@H]1[C@@H](C(=O)NCc2nnc3n2CCC3)C[C@H]2CN(C(=O)C3CC3)CC(=O)N21 1857722848 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HCAA CCn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c(C)n1 2803521 CLUCRKLTHNRXMU-UHFFFAOYSA-N 416.529 0.247 0 50 HCAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H](C)CN1CCCC1)CC2 95531625 GYFGOVZGOLICRE-INIZCTEOSA-N 403.527 0.990 0 50 HCAA O=C(CN1CCCN(S(=O)(=O)N2CCOCC2)CC1)NCC1CCCCC1 1506429553 UKBPJVZVCIOZGU-UHFFFAOYSA-N 402.561 0.268 0 50 HCAA CCOc1ccc2nc(N3C[C@H](C(=O)NCCc4nc(=N)[nH][nH]4)CC3=O)sc2c1 1857723119 UHJHNMVJVUYYQB-SNVBAGLBSA-N 415.479 0.937 0 50 HCAA CCn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@H](c4nnc(CO)n4C)C3)ccc21 1875345926 MWDXIULKIVYMAZ-LBPRGKRZSA-N 421.479 0.804 0 50 HCAA O=S(=O)(N1CCCCCC1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 4487273 AGQAYPDIBOTPAG-UHFFFAOYSA-N 408.590 0.846 0 50 HCAA CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 13425470 QMFZQQXHTLJBHI-ZDUSSCGKSA-N 417.466 0.704 0 50 HCAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)Cc2ccncn2)cc1OC 20535443 RDCGGERVMNNOMM-QGZVFWFLSA-N 413.478 0.843 0 50 HCAA CCN(C[C@H](O)CNS(=O)(=O)O)C[C@H](O)COc1ccc(C(C)(C)C)cc1 34133923 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0.418 0 50 HCAA CCc1ncc(S(=O)(=O)N2C[C@H]3CN(C(=O)c4cc(C)oc4C)C[C@]3(CO)C2)[nH]1 1772809956 AZEFCXAPPZGQTE-AUUYWEPGSA-N 422.507 0.937 0 50 HCAA O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2N1C(=O)c1c[nH]c(=O)cn1 1857678889 UCVRWBFHTKMNBQ-SDSIWUNFSA-N 408.414 0.874 0 50 HCAA O=C1CN(c2ccc(C(=O)N3C[C@@H](O)[C@]4(C3)[C@H](c3ccccc3)[C@H]4CO)cc2)C(=O)N1 1857735037 DUTWAGVAAXXHSM-IVKZONNUSA-N 421.453 0.952 0 50 HCAA CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O 3875033 JETQIUPBHQNHNZ-NJBDSQKTSA-N 414.461 0.247 0 50 HCAA biogenic,in-man CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)N(C)C1=O 33955459 SIIRBDOFKDACOK-YQMBXKBSSA-N 414.506 0.994 0 50 HCAA in-vitro COCCNC(=O)c1ccc(OC)cc1OC1CCN(C(=O)[C@H]2C=CCN2)CC1 95527439 XWGWLXSUUHAMBA-GOSISDBHSA-N 403.479 0.969 0 50 HCAA CN(C)S(=O)(=O)C[C@@H]1CN(C2CCN(C(=O)c3cccs3)CC2)C[C@@H]1O 1529168648 JUUHWXZRIKJFPV-ZFWWWQNUSA-N 401.554 0.537 0 50 HCAA CCOC(=O)N1CCN(C(=O)[C@@H]2CCC(=O)N(CCCN3CCCC3=O)C2)CC1 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C[C@@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1C 685510502 XMHNDLTXOXYHQB-NWDGAFQWSA-N 404.496 0.987 0 50 HCAA Cc1ccccc1NC(=O)N1C[C@@H]2CN(C(=O)CN3CCOC3=O)C[C@@]2(CO)C1 1772814698 OBTFDSAZMXFEFB-YWZLYKJASA-N 402.451 0.732 0 50 HCAA Cc1cccn2c(CC(=O)N[C@@H]3CN4CCCC[C@@]4(C(=O)NCCCO)C3)cnc12 1875249787 BABRZLVDUGGMPN-JTSKRJEESA-N 413.522 0.797 0 50 HCAA COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCN2CCCCC2)c1OC 12589345 HAVRQYFOZOWXGB-SFHVURJKSA-N 418.538 0.996 0 50 HCAA COc1ccc(C(=O)NC[C@@H]2CCn3ncc(C(=O)N4CCN(C)CC4)c3C2)nn1 328606104 QMDYPCUYLLKWDE-CQSZACIVSA-N 413.482 0.062 0 50 HCAA C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F 231225813 JYIUNVOCEFIUIU-GHMZBOCLSA-N 415.433 0.678 0 50 HCAA CN1CCN(c2cnn([C@@H]3CCCN(c4nccn(C5CC5)c4=O)C3)c(=O)c2)CC1 328606406 RKNRDCJIYMLVCZ-QGZVFWFLSA-N 411.510 0.728 0 50 HCAA Cc1cc(=O)c2ccccc2n1CC(=O)N1C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1529172296 CUFUOPXPWQRGSQ-KSSFIOAISA-N 407.492 0.021 0 50 HCAA COc1cccc(OCC(=O)N2C[C@@H]3CN(C(=O)c4cn[nH]c4)C[C@]3(CO)C2)c1 1772704818 LLSSUFDVLBGOJS-QRWLVFNGSA-N 400.435 0.390 0 50 HCAA O=C1CC[C@H](N2C(=O)c3ccc(CCCNC(=O)[C@H]4C[C@H]4F)cc3C2=O)C(=O)N1 2325895688 GRRFFYHOTMZXOZ-ZNMIVQPWSA-N 401.394 0.495 0 50 HCAA COc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC 1071582 QDPNSKFWOCLTMC-UHFFFAOYSA-N 403.395 0.098 0 50 HCAA Cn1c(=O)c2c(nc(SCc3nn[nH]n3)n2Cc2ccccc2F)n(C)c1=O 13616211 UKXIMEWADWSRQX-UHFFFAOYSA-N 402.415 0.427 0 50 HCAA CN(CC[C@H](O)c1ccccc1)C(=O)CCCn1nnnc1CN1CCOCC1 19228439 ZJJBZTXIKWVABG-SFHVURJKSA-N 402.499 0.868 0 50 HCAA CCC(CC)CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CC(N4CCOCC4)C2)[C@H]3C1=O 77535111 KBTGAIKJHJCOEV-OZIGNCPNSA-N 403.523 0.748 0 50 HCAA O=C1NC[C@@H](Cn2cc(C(=O)NC[C@@H](O)c3ccc(OC(F)(F)F)cc3)nn2)O1 1468051177 FESVKLSZRJPGQX-WCQYABFASA-N 415.328 0.749 0 50 HCAA CCn1cc(C(=O)N[C@]2(C)CCOC3(CCN(C(=O)CSC)CC3)[C@H]2O)cn1 1704335498 AYNGQRQXMINHKR-ZWKOTPCHSA-N 410.540 0.897 0 50 HCAA Cc1ccn(CC(=O)N[C@@]2(C)CC3(CCN(c4cnccn4)CC3)OC[C@@H]2O)n1 1772709500 JZZOWOAUTOOAIM-LPHOPBHVSA-N 400.483 0.677 0 50 HCAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)NCCOc2nonc2C)cc1OC 1940198276 AFJPLHOHKCJKFA-CVEARBPZSA-N 406.395 0.147 0 50 HCAA N[C@@H](CNC(=O)c1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)c1ccccc1 2325896082 QPSNADSYBLEPQO-ROUUACIJSA-N 406.442 0.877 0 50 HCAA CC1(C)CNCCN1C(=O)COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325896870 JGTYNQKBGHZVHL-OAHLLOKOSA-N 414.462 0.037 0 50 HCAA O=C1NCCN(CCc2ccccc2)[C@@H]1CC(=O)N1CCN(C(=O)c2ccco2)CC1 11874616 WTHCRBPTIYRIAB-LJQANCHMSA-N 424.501 0.997 0 50 HCAA COCCCn1c(C)c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12 20554773 NDUJVWVJNIMJHT-UHFFFAOYSA-N 418.498 0.135 0 50 HCAA O=C(Cc1cccc(F)c1F)N1C[C@H]2CN(C(=O)Cn3cccn3)C[C@@]2(CO)C1 1772712868 SMONHMKMNMOKPP-MGPUTAFESA-N 404.417 0.683 0 50 HCAA COc1ccc(F)c(C(=O)N2CC(CNC(=O)C[C@H]3CCC(=O)NC3=O)(OC)C2)c1 1875346867 CTUCIASCTNYSFV-GFCCVEGCSA-N 421.425 0.234 0 50 HCAA O=C(O)C[C@H]1CCCCN1C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325895596 DTGNNWGENITCGE-ZBFHGGJFSA-N 413.430 0.917 0 50 HCAA COC(=O)CN(C)Cc1ccc(OC)c(OC[C@@H](O)CN2CCCN(C)CC2)c1 20294141 XTMNHYRJKPTABN-SFHVURJKSA-N 409.527 0.677 0 50 HCAA Cc1ncc(C(=O)N2CCC(N3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)cn1 71767830 FTPCUBOYQGDHLQ-QGZVFWFLSA-N 401.511 0.960 0 50 HCAA Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCNC(=O)CC3)[C@@H]4C2=O)cc1C 77406816 NGJHCXTYKJXSNM-CLWLKPMESA-N 409.486 0.934 0 50 HCAA C[C@]1(NC(=O)c2ccccc2)CC2(CCN(c3cc(N)nc(N)n3)CC2)OC[C@@H]1O 1772707771 ZSJRTSIKEDUVJY-YWZLYKJASA-N 412.494 0.950 0 50 HCAA CCc1nc(CN(C)C[C@@]2(O)CCCN(C(=O)c3cnn4ccn(C)c34)C2)no1 1857728260 UKKFIWBMZDWYDD-IBGZPJMESA-N 401.471 0.717 0 50 HCAA Cc1nonc1OCCNC(=O)[C@@]12CCCCN1C[C@@H](NC(=O)[C@@H]1CCCO1)C2 1875248864 UBJXEBOAEQZIMR-DOXZYTNZSA-N 407.471 0.165 0 50 HCAA COC(=O)c1ccc(CNC(=O)[C@@H]2CCC(=O)N(CCN3CCOCC3)C2)cc1 20166270 RCPBEMGHFJDGBG-GOSISDBHSA-N 403.479 0.660 0 50 HCAA C[C@](O)(CCNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1 170601122 VJGPFKLVMMJOTJ-KXBFYZLASA-N 407.492 0.566 0 50 HCAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)NCc2noc(C3CC3)n2)cc1OC 2100545358 QSAKZPNJGSCKPT-SJORKVTESA-N 402.407 0.837 0 50 HCAA OC[C@H]1O[C@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)[C@H](O)[C@@H](O)[C@H]1O 15020138 CHRVKCMQIZYLNM-HTOAHKCRSA-N 408.632 0.763 0 50 HCAA in-vitro COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(C(N)=O)CC1 16626331 XDMQDZBKJRFAAA-UHFFFAOYSA-N 411.480 0.054 0 50 HCAA O=c1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 39433938 POQICXMTUPVZMX-XEQBAVFLSA-N 418.354 0.395 0 50 HCAA in-man CC(C)N(C(=O)Cn1cnc2c(c(S(C)(=O)=O)nn2C)c1=O)c1ccccc1 225589999 ZNEXAOOZKHIMIY-UHFFFAOYSA-N 403.464 0.975 0 50 HCAA COC(=O)[C@@H](O)CNC(=O)CC[C@H]1NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 497705579 HQJCHVNMZILOES-NEPJUHHUSA-N 418.233 0.849 0 50 HCAA C[C@@H]1CN(CC(C)(C)O)CCN1c1ncnc2c1ncn2C[C@@H](CO)[C@H]1CCOC1 888097115 BEJUFLVIWGXVCY-IKGGRYGDSA-N 418.542 0.753 0 50 HCAA CCC(=O)NCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3cscn3)CC2)[C@H]1O 1704311351 GIDQMFFYJQPSHE-ZWKOTPCHSA-N 424.523 0.300 0 50 HCAA O=C(CN1CCN(c2ncccn2)CC1)N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1 1857739604 XHXHFIXBEKUHKF-QHAWAJNXSA-N 422.533 0.929 0 50 HCAA CCN1C[C@H](C(=O)N2C[C@H](NC(=O)c3cccc(C(N)=O)n3)CC[C@@H]2C)CCC1=O 2325864368 NEFIEKMLXHLPFB-RRFJBIMHSA-N 415.494 0.548 0 50 HCAA Cn1nnc([C@@H]2CN(C(=O)c3cc4c(s3)C3(CCNCC3)OCC4)CCO2)n1 2356154963 RCJZAINBZHIPCO-ZDUSSCGKSA-N 404.496 0.637 0 50 HCAA COc1cc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCc2cn[nH]c2)cc(OC)c1 19745575 VIGJNXMPRJSFOS-LJQANCHMSA-N 415.494 0.819 0 50 HCAA COc1ccccc1C(=O)N1CCN(C(=O)Cn2nnnc2CN(C)C(C)C)CC1 23145971 BLUPMJXATYHNDG-UHFFFAOYSA-N 415.498 0.507 0 50 HCAA Cc1ccc(C)c(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CCCNC(=O)C3)[C@H]4C2=O)c1 77427762 MQWYQGSZYUOURS-UDSSINMLSA-N 409.486 0.934 0 50 HCAA Cc1oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1 253497364 BKBMEAXFAQNXMI-JDCPMNFLSA-N 415.398 0.342 0 50 HCAA 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0.675 0 50 HCAA COc1ccccc1N1CCN([C@@H]2CCCN(Cc3noc(C(N)=O)n3)C2)CC1 72156305 HNGGZAISFMJYLD-OAHLLOKOSA-N 400.483 0.964 0 50 HCAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)c4cc5cn[nH]c5cn4)cc3C2=O)C(=O)N1 2325895779 JKKIAIAZFLOYDX-KRWDZBQOSA-N 418.413 0.649 0 50 HCAA C[C@@H]1CN(c2ncnc3c2ncn3C2CC(CO)(CO)C2)C[C@@H]1N1CCOCC1 888097443 IZUOHGREPBXWSV-ZBFHGGJFSA-N 402.499 0.289 0 50 HCAA C[C@H](C(=O)N1CCC(C(=O)N2CCOCC2)CC1)N(c1ccccc1)S(C)(=O)=O 1506416147 IOHSYJFRYMBXQY-MRXNPFEDSA-N 423.535 0.939 0 50 HCAA CCS(=O)(=O)CC(=O)N1C[C@H]2CN(C(=O)CC3CCCCC3)C[C@]2(CO)C1 1772708799 CHXFRAZSPGYTBV-VQIMIIECSA-N 400.541 0.671 0 50 HCAA Cn1cccc1C(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCO)C1 1857681361 AVTRDHFMDGJEOP-KGVIQGDOSA-N 418.538 0.467 0 50 HCAA Cc1nnc(CN2CC[C@@]3(C2)CN(C(=O)c2ccc(-n4cnnn4)cc2)CCO3)o1 1857684946 KYRNPYNKSZAJSU-LJQANCHMSA-N 410.438 0.471 0 50 HCAA CN(C)C[C@@H]1OCCN(C(=O)c2ccc3c(=O)n(C)cnc3c2)[C@H]1c1cnn(C)c1 1857709975 BJQPUTCHAYISSA-OALUTQOASA-N 410.478 0.811 0 50 HCAA COc1ccc(F)c(C(=O)N2CC(CNC(=O)C[C@@H]3CCC(=O)NC3=O)(OC)C2)c1 1875346870 CTUCIASCTNYSFV-LBPRGKRZSA-N 421.425 0.234 0 50 HCAA Cc1ccc(-c2nnn(CC(=O)Nc3nn(-c4ccccc4)nc3C(N)=O)n2)cc1 719731 AFNFFNVUKOLWNR-UHFFFAOYSA-N 403.406 0.967 0 50 HCAA COCc1cc(CN2CCN3C(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H]3C2)ccc1OC 14752143 GWFKTXHCEHQHBH-ZWKOTPCHSA-N 413.478 0.319 0 50 HCAA CN1CCN(c2cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ncn2)CC1 72446721 ZAZJYPBYVDRDCM-UHFFFAOYSA-N 416.551 0.880 0 50 HCAA CS(=O)(=O)N[C@@H]1CCCN(C(=O)N[C@H]2CC(=O)N(c3c(F)cccc3F)C2)C1 678370972 BSFQOWYPHYRDMG-NEPJUHHUSA-N 416.450 0.793 0 50 HCAA C[C@@H]1CN(C(=O)CN2C(=O)CC[C@H](N3Cc4ccc(N)cc4C3=O)C2=O)CCCO1 1776004650 WOCCMWVKDGXBQG-DYVFJYSZSA-N 414.462 0.380 0 50 HCAA O=C1CC[C@@H](N2Cc3cc(-n4cc(C(=O)N5CCCCC5)nn4)ccc3C2=O)C(=O)N1 2325894733 LBGNLPYXNKERPF-QGZVFWFLSA-N 422.445 0.654 0 50 HCAA COc1cc(CNCCN2CCNC2=O)ccc1OC[C@@H](O)CN1CCSCC1 12193847 GSYONQHJFQRSFF-KRWDZBQOSA-N 424.567 0.599 0 50 HCAA CCc1cc(CC)n(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2CCC(C)C)n1 12519106 MBJOQOTZPYSWNC-UHFFFAOYSA-N 415.498 0.739 0 50 HCAA OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 6092613 JAYVHSBYKLLDJC-DSNJPTTOSA-N 406.387 0.153 0 50 HCAA biogenic,in-vitro CCOc1ccc(CN2CCc3nnc(CNC(=O)[C@@H]4CCC(=O)N4)n3CC2)cc1 14990318 CETUZPWQRFVZBW-KRWDZBQOSA-N 412.494 0.630 0 50 HCAA Cc1nc(CCNC(=O)[C@H]2CCC(=O)N(CCN3CCOCC3)C2)nc2c1CCC2 19794953 NIXKMUBTGOMSKJ-KRWDZBQOSA-N 415.538 0.503 0 50 HCAA Cc1cc(N2CCC3(CC2)CN(CCN2CC[C@H](N(C)C)C2)C(=O)O3)nc(N)n1 77406016 LZMGAJMQKPREJA-INIZCTEOSA-N 403.531 0.794 0 50 HCAA Cc1ccccc1OC[C@@H]1CCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 952991920 UUEMHJRQBQDSLT-OAHLLOKOSA-N 407.492 0.872 0 50 HCAA NS(=O)(=O)[C@@H]1CCN(S(=O)(=O)c2cc3c(cc2Cl)CCCC(=O)N3)C1 1309318169 HAUVCHVUUMPECQ-SNVBAGLBSA-N 407.901 0.666 0 50 HCAA Cc1ncc(C(=O)NC[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)c(O)n1 1857702064 YELWENJFVZZXFP-KRWDZBQOSA-N 417.510 0.570 0 50 HCAA O=C1CC[C@@H](N2Cc3c(cccc3-n3cc(CC4CCOCC4)nn3)C2=O)C(=O)N1 1875357094 YMCILOLJVDBPPL-GOSISDBHSA-N 409.446 0.997 0 50 HCAA CN(C)CCCNC(=O)NCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2 2325896252 VBZDMGKJHBQKSI-INIZCTEOSA-N 401.467 0.199 0 50 HCAA O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 4197116 HTYUDVRXPLNYCM-KGLIPLIRSA-N 402.494 0.061 0 50 HCAA NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1 4761168 IDVLTNHLGZDZIP-DLBZAZTESA-N 401.419 0.192 0 50 HCAA Cn1c(=O)n(CCN2CCOCC2)c(=O)c2c1nc1n2CCCN1C1CCCCC1 20683250 RPELOXVZNWKIFY-UHFFFAOYSA-N 416.526 0.772 0 50 HCAA O=S(=O)(NCCN1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 35228006 ZUQLHPCQGTUTGQ-UHFFFAOYSA-N 409.533 0.971 0 50 HCAA Cc1nc(N(C)C)cc(N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)n1 72446696 ZNWKDWOHDSAEFK-UHFFFAOYSA-N 404.496 0.461 0 50 HCAA CN(Cc1cnccn1)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(c4ccc(CCO)cc4)C(=O)[C@H]13)O2 77386102 WMMDDYUSUBRHLZ-SRYPRDQNSA-N 420.469 0.956 0 50 HCAA Cc1cccc(OC[C@H](O)Cn2c(SCC(=O)O)nc3c2c(=O)[nH]c(=O)n3C)c1 170624359 NSJBWNZEYQENPZ-LLVKDONJSA-N 420.447 0.348 0 50 HCAA CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccc([C@@]2(C)NC(=O)NC2=O)cc1 225532722 LZPSTRBRXYRNBR-DNVCBOLYSA-N 422.507 0.562 0 50 HCAA C=CC(=O)N1CCC[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1 2325889323 KEQSEGGHVVOXRA-AWEZNQCLSA-N 420.491 0.170 0 50 HCAA CN(C)c1cccc2c(S(=O)(=O)N[C@H](CS(=O)(=O)O)C(=O)O)cccc12 3013801 ZVOGQJUKPIENKH-GFCCVEGCSA-N 402.450 0.525 0 50 HCAA CCN(C)S(=O)(=O)NC[C@@H](NS(=O)(=O)N(C)CC)[C@H](C)c1ccccc1 252498767 RKRBASQDQHFFGW-GDBMZVCRSA-N 406.574 0.731 0 50 HCAA C[C@]1(NC(=O)c2cncc(O)c2)CC2(CCN(Cc3cc[nH]n3)CC2)OC[C@@H]1O 1772705471 TULCSMZDIRSMKY-HKUYNNGSSA-N 401.467 0.815 0 50 HCAA CN1CCCN(C[C@@H]2OCCN(C(=O)Cc3cccnc3)[C@H]2c2cnn(C)c2)CC1 1857722378 GIOKTWOCXPPVTO-UNMCSNQZSA-N 412.538 0.964 0 50 HCAA CC(=O)N1CC2(CC(=O)OC(C)C)CN(C(C)=O)CC(CC(=O)OC(C)C)(C1)C2=O 819933 WLSOWIWTQQOCLG-UHFFFAOYSA-N 424.494 0.936 0 50 HCAA biogenic CN1CCN(C(=O)c2cn(CCNC(=O)C34CC5CC(CC(C5)C3)C4)nn2)CC1 20451590 PQXOIXPEZWEXRT-UHFFFAOYSA-N 400.527 0.998 0 50 HCAA CC(=O)Nc1ncc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)s1 225832450 NPUPRVDIVLHOED-UHFFFAOYSA-N 404.495 0.270 0 50 HCAA CN1C(=O)COc2ccc(NC(=O)N[C@@H]3CCO[C@]4(CCS(=O)(=O)C4)C3)cc21 678893572 KGLWIFJOIIHESO-FZKQIMNGSA-N 409.464 0.900 0 50 HCAA Cn1cc([C@@H]2C[C@H](C(=O)O)CN(C(=O)NCc3ccnc(-n4cncn4)c3)C2)cn1 1776002916 MLOGIWXADQWXRT-CABCVRRESA-N 410.438 0.796 0 50 HCAA COc1ccc(C(=O)N[C@@H]2CS(=O)(=O)[C@H]3CN(C(=O)c4ccc[nH]4)C[C@@H]23)cc1 1857694734 VKKWVEPNBITOFG-UAGQMJEPSA-N 403.460 0.691 0 50 HCAA Cc1nnc([C@@H]2CN(c3ncnc4c3ncn4C[C@H](O)[C@H]3CCCO3)CCO2)o1 1875269301 UVPBLHGTJWDPFO-MJBXVCDLSA-N 401.427 0.636 0 50 HCAA CN(C)c1ccc(C(N)=O)cc1NC(=O)NCCNS(=O)(=O)c1ccccc1 2325734104 CNGCFQLPYXUKSO-UHFFFAOYSA-N 405.480 0.952 0 50 HCAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)NC[C@@H]4CCCO4)cc3C2=O)C(=O)N1 2325895787 JZVPLYMBUPHAAQ-GOEBONIOSA-N 400.435 0.426 0 50 HCAA Cc1nc(S(=O)(=O)Nc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cn1C 2325896617 BIIRGNZBUMEAHN-AWEZNQCLSA-N 417.447 0.290 0 50 HCAA CCOC(=O)[C@H]1C(=O)NC(=O)C(=C2N(C(C)=O)CCN2C(C)=O)[C@H]1c1ccccc1 4759722 UQTFCDPKMMMAHT-NVXWUHKLSA-N 413.430 0.528 0 50 HCAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1ccc(O)cn1 299766983 GFIDIMMQWTVNMU-SFHVURJKSA-N 402.495 0.866 0 50 HCAA O=C([C@H]1[C@@H]2CC[C@H]1CN2)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857712734 FOMIDWGJBAOCLG-BHYGNILZSA-N 413.522 0.823 0 50 HCAA C=CC(=O)N1CCC(C(=O)N2CCCN(S(N)(=O)=O)CC2)(c2ccccc2)CC1 1875369440 ODJUOWOHHGPYBE-UHFFFAOYSA-N 420.535 0.471 0 50 HCAA O=C(NCCn1cc([C@@H]2CCOC2)cn1)C(=O)NCCn1cc([C@@H]2CCOC2)cn1 2325816940 VEGKEOGOEIKRDJ-HZPDHXFCSA-N 416.482 0.020 0 50 HCAA COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)cc1O 238732741 GKAJCVFOJGXVIA-PFGORCTHSA-N 420.414 0.456 0 50 HCAA CSCC(=O)N1C[C@@H]2CN(C(=O)Cn3c(C)cc(C)nc3=O)C[C@@]2(CN(C)C)C1 1772702622 KXUGNYZFTRPDMH-JXFKEZNVSA-N 421.567 0.072 0 50 HCAA Cn1cc(CC(=O)N2CC[C@H](C(=O)O)C23CCS(=O)(=O)CC3)c(C(F)(F)F)n1 1875330620 VLGMLYSBYLTNHA-LLVKDONJSA-N 423.413 0.862 0 50 HCAA O=C1C[C@@H](C(=O)N2CCC[C@H]2Cc2cn(-c3cccc4cnccc34)nn2)NC(=O)N1 2325850555 BFXQBZKSBRJIHK-RDJZCZTQSA-N 419.445 0.947 0 50 HCAA COCC(=O)N1C[C@H]2CN(CC(=O)N3CCCc4cc(C)ccc43)C[C@@]2(CO)C1 1772702273 AWWBEFKFLFMCDJ-GCJKJVERSA-N 401.507 0.673 0 50 HCAA N[C@H](CNC(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O)c1ccccc1 2325896121 RPCJZSZCRJYVGY-QZTJIDSGSA-N 406.442 0.877 0 50 HCAA Cn1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N3C2)c(-c2ccccc2)n1 14751965 IKBATFAEEXQIAG-FHWLQOOXSA-N 410.522 0.774 0 50 HCAA CC(=O)O[C@@H]1C[C@@]23C[C@](C)(O)[C@@H](CC[C@@H]2[C@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@]21O)[C@H]3O 256354606 FJISLLRXVSQIES-HKWNUENASA-N 410.507 0.756 0 50 HCAA biogenic CN=c1[nH]c(N2CCC(OC)(C(=O)N[C@@H]3CCc4c[nH]nc4C3)CC2)ncc1F 1857697236 LLVHUIBBCSNIKA-CYBMUJFWSA-N 403.462 0.462 0 50 HCAA COc1ccc2c(c1)OCCNC(=O)CN(Cc1nccn1C)CCCNC2=O 1857711026 XPTROLPDZLAERC-UHFFFAOYSA-N 401.467 0.559 0 50 HCAA NCc1ccc(CNC(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325895901 MCMKZWPLBWRBJF-GOSISDBHSA-N 406.442 0.836 0 50 HCAA O=C(c1ccc2c(c1)C(=O)N(CCO)C2=O)c1ccc2c(c1)C(=O)N(CCO)C2=O 1233574 JHHVEDGXIHGGTC-UHFFFAOYSA-N 408.366 0.094 0 50 HCAA CS(=O)(=O)c1ccc(S(=O)(=O)N2CCN3[C@@H](C4CC4)COC[C@H]3C2)cc1 1857735646 IXLLKJPENRXWPC-RHSMWYFYSA-N 400.522 0.574 0 50 HCAA CC(=O)N1CCC[C@H](C(=O)N2CCCC[C@H](NC(=O)c3cccc(C(N)=O)n3)C2)C1 2325864708 XJRCRELJXRRNNQ-HOTGVXAUSA-N 415.494 0.550 0 50 HCAA O=C1NCCN(CCc2ccccc2)[C@@H]1CC(=O)N1CCN(c2ncccn2)CC1 12718507 KSBNVXLYFGMNCF-LJQANCHMSA-N 408.506 0.558 0 50 HCAA COc1cccc(SCC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 53774079 JLFPXHORWRQVNT-UHFFFAOYSA-N 415.537 0.509 0 50 HCAA COCCCN1CC[C@H](CNS(=O)(=O)c2ccc3nc(O)n(C)c(=O)c3c2)C1 670447686 HZZNTFKOLMYALN-CYBMUJFWSA-N 410.496 0.276 0 50 HCAA CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(C(=O)c2cccnc2)CCCNC1=O 1704322967 QVNAYCMQYYDPLZ-CRAIPNDOSA-N 417.510 0.469 0 50 HCAA CCN1C[C@H](C(=O)N2C[C@@H]3[C@@H](C[C@H]3NC(=O)c3cccc(C(N)=O)c3)C2)CCC1=O 2325863937 AJSFICDVTNMGLG-XMTFNYHQSA-N 412.490 0.621 0 50 HCAA Cc1cn2[nH]c(=NCc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)sc2n1 2325897764 HXPWXWGGZODJLT-AWEZNQCLSA-N 410.459 0.894 0 50 HCAA O=C(CN1CCOC1=O)N1CC[C@H](N2CCN(c3ccccc3F)CC2)[C@@H](O)C1 205946695 BIXKFHWZGHFKPC-ROUUACIJSA-N 406.458 0.362 0 50 HCAA COc1ccc(CNC(=O)C2CCN(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 471078085 INGXZHKJDWEZEL-INIZCTEOSA-N 409.508 0.920 0 50 HCAA O=C1CCc2cn(nn2)CCCOc2ccc(cc2)C(=O)N2CCC[C@@](O)(CN1)C2 1704342033 COZZITHKTGVFBW-OAQYLSRUSA-N 413.478 0.777 0 50 HCAA Cc1cnc(C(=O)N2CCO[C@@]3(CCN(C(=O)c4cc5ncccn5n4)C3)C2)cn1 1778462879 UYFUZVZQRJZYNH-HXUWFJFHSA-N 407.434 0.585 0 50 HCAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCc2ncnn2C)C1 1857689274 LUFBEIVLBRJXEK-LVCYWYKZSA-N 404.559 0.687 0 50 HCAA Oc1cc(CN2CCCC3(CCCN(Cc4cc(O)nc(O)n4)C3)C2)nc(O)n1 2325735065 MWIPEIVDBYGKOE-UHFFFAOYSA-N 402.455 0.967 0 50 HCAA O=C(O)[C@@H]1O[C@@H](Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 256079943 MCDDIRXDQVYRLC-ZHZXCYKASA-N 406.265 0.083 0 50 HCAA O=C(c1onc2c1CCCC2)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 1565512738 YPEIIQAJXSYCGN-CABCVRRESA-N 403.464 0.471 0 50 HCAA O=C(N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc4c(c3)CCCO4)C[C@@H]12)C1CC1 1857681199 BYFSTMLPZCLISN-JZXOWHBKSA-N 404.488 0.775 0 50 HCAA Nn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccnc1 2865613 BULRXJBZAJZMTJ-UHFFFAOYSA-N 405.465 0.432 0 50 HCAA O=C(c1cn(CCNS(=O)(=O)c2ccc(F)c(F)c2)nn1)N1CCSCC1 14988017 KTHILNWMQOWLGK-UHFFFAOYSA-N 417.463 0.724 0 50 HCAA CCCCN1CCN([C@H](C(=O)N2CCC(C(N)=O)CC2)c2ccccc2)C(=O)C1=O 77356203 DTKSUWVWZHQXQH-SFHVURJKSA-N 414.506 0.923 0 50 HCAA CN1CCN(CCCNC(=O)C(F)(F)C(=O)N2CCOCC2)[C@@H](c2ccccc2)C1 253426905 BWLRLYAGBFDPSR-GOSISDBHSA-N 424.492 0.976 0 50 HCAA Nc1nsc(N2CCN(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3=O)CC2)n1 426264614 CYRAICMLBIZWFA-CQSZACIVSA-N 401.496 0.753 0 50 HCAA Cn1c(=O)c2cc(C(=O)N[C@H]3CC(=O)N(c4ccccc4F)C3)cnc2n(C)c1=O 462402068 SVRSVQUXSLKKBN-LBPRGKRZSA-N 411.393 0.307 0 50 HCAA Cc1nsnc1C(=O)NC[C@@H]1CCC[C@H](NC(=O)Cn2ccc(O)nc2=O)C1 1857675205 NUXYYQQIMVMEEE-NEPJUHHUSA-N 406.468 0.214 0 50 HCAA Cc1c[nH]ccc1=NCCNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCNC2 1857689328 ASNVCDYXEUQWDK-WOIUINJBSA-N 401.555 0.821 0 50 HCAA CS(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCNC(=O)C3)cc2Cl)CC1 14959467 FWIWKRJHIFEMMG-UHFFFAOYSA-N 415.899 0.715 0 50 HCAA O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 43465480 KYQZWONCHDNPDP-VLQCVTHLSA-N 416.382 0.344 0 50 HCAA biogenic CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N2C[C@H](O)[C@@H](N3CCCC3)C2)cc1 241965733 UVEKHAGIVCPODT-SNRMKQJTSA-N 424.567 0.841 0 50 HCAA Cc1nonc1C(=O)N1C[C@H]2CN(C(=O)c3cccnc3O)C[C@@]2(CN(C)C)C1 1772706558 TZJFAMCXBXXYBF-YJYMSZOUSA-N 400.439 0.255 0 50 HCAA COCC(=O)N1C[C@@H]2CN(C(=O)c3cc(C)nc4c3c(C)nn4C)C[C@]2(CO)C1 1772708219 AJILSPHQJUIPSQ-VLIAUNLRSA-N 401.467 0.124 0 50 HCAA Cc1ccc(=NCCCN2C(=O)C[C@H]3[C@@H]2CCN3C(=O)c2ccn(C)c(=O)c2)[nH]c1 1857702721 AVYLYHIJOHBCGT-ROUUACIJSA-N 409.490 0.828 0 50 HCAA COc1cc(C(=O)N2CCC[C@H](CCNC(=O)[C@@H]3CC(=O)NC3(C)C)C2)nn1C 2325824151 RDMWOTWLBJQKAP-KGLIPLIRSA-N 405.499 0.702 0 50 HCAA C=CC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 2325888996 LQJCDPPIXBQEML-UHFFFAOYSA-N 408.480 0.146 0 50 HCAA CC(C)C[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2)C(=O)O 2325895547 CSZQVAIWFAUMMP-LSDHHAIUSA-N 401.419 0.677 0 50 HCAA CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cn(C)nc3C)C2)c(C)n1 2802601 DGVOTOLCZSBHQK-OAHLLOKOSA-N 408.528 0.970 0 50 HCAA O=C(C1CCN(c2nc3nonc3nc2N2CCSCC2)CC1)N1CCOCC1 15061662 KAIYUUQEONHZBZ-UHFFFAOYSA-N 419.511 0.641 0 50 HCAA CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(=O)c2ccc3ccnc(O)c3n2)ncn1 1875351158 MTLAEDMCSMNDQD-ZIAGYGMSSA-N 409.450 0.561 0 50 HCAA CC(=O)NCC(=O)N1CCC(N2C[C@@H](COc3ccc(F)cc3)OCC2=O)CC1 1857679459 VQLMDSLYYUFEMQ-SFHVURJKSA-N 407.442 0.559 0 50 HCAA O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9489501 NQJKPHUFMOEEDP-GFCCVEGCSA-N 422.912 0.278 0 50 HCAA COc1cccc(CNCCN2CCCC2=O)c1OC[C@H](O)CN1CCOCC1 12439293 WQWQJYJSWVPTGO-GOSISDBHSA-N 407.511 0.479 0 50 HCAA CCCc1c(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N3C2)cnn1-c1ccccc1 14538021 MJOOJEGHFIRMKS-OWQGQXMQSA-N 411.462 0.015 0 50 HCAA Cn1cc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c(=O)n(C)c1=O 22226631 ADBJNLPENBEDOE-UHFFFAOYSA-N 403.464 0.529 0 50 HCAA O=S(=O)(CC1CC1)c1ncc(CN2CCN(CCO)CC2)n1C[C@H]1CCCO1 23374423 LAIPOOAMYIEKJV-GOSISDBHSA-N 412.556 0.356 0 50 HCAA O=C(CCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)N1CCOCC1)NCc1cccnc1 170603270 LWTUWVHBVOOLFJ-ROUUACIJSA-N 400.479 0.645 0 50 HCAA CCc1ncc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3cncn3CC)CC[C@H]2O)cn1 1875250283 MHDFGRZJVBYIJN-IAOVAPTHSA-N 400.483 0.831 0 50 HCAA CCn1nccc1S(=O)(=O)Nc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325896785 GZAZQMXYUFCTCW-AWEZNQCLSA-N 417.447 0.465 0 50 HCAA C[C@]1(NC(=O)c2ncccc2O)CC2(CCN(C(=O)c3ccon3)CC2)OC[C@@H]1O 1704315873 PYKIGLXKXCTFFR-KXBFYZLASA-N 416.434 0.720 0 50 HCAA CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)Cn1cnnc1)C2 1857681272 GHIOIZPGRJXZSV-MBOZVWFJSA-N 405.499 0.561 0 50 HCAA O=C(N[C@@H]1CN2CCCC[C@]2(C(=O)NCCO)C1)c1cn2cc(Cl)ccc2n1 1857690382 JQDZKVPDKFZQAK-IFXJQAMLSA-N 405.886 0.823 0 50 HCAA COC(=O)[C@H]1C[C@H]2CN(C(=O)C(C)(C)NC(C)=O)CC(=O)N2[C@H]1c1ccccc1 1857737286 FXQZWHGBNSGTTQ-BQFCYCMXSA-N 401.463 0.875 0 50 HCAA CN1C(=O)CC[C@@H]1C(=O)N1CC[C@H]([C@H]2CCN(C(=O)c3cnc4[nH]nnc4c3)C2)C1 1875361983 KOWBEMDGZOJIEL-HEHGZKQESA-N 411.466 0.284 0 50 HCAA O=C(N=c1cc(-c2ccccc2Cl)o[nH]1)C(=O)NCCN1CCCS1(=O)=O 2325820219 HIYANGUELUKJMO-UHFFFAOYSA-N 412.855 0.507 0 50 HCAA O=C(c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1)N1CCCC1 169772479 ZATHTHYWMVMLPN-UHFFFAOYSA-N 405.476 0.922 0 50 HCAA COC(=O)c1cc(NC(=O)C[C@@H]2N[C@@H]3CCCC[C@H]3NC2=O)cc(C(=O)OC)c1 239433662 YGZSNFKLHOULJN-OAGGEKHMSA-N 403.435 0.988 0 50 HCAA CCn1ncc(S(=O)(=O)N2C[C@@H]3CN(C(=O)c4cc(C)on4)C[C@@]3(CO)C2)c1C 1775980519 YPMTWWZQGAESSD-KSSFIOAISA-N 423.495 0.263 0 50 HCAA N=c1ncn(CC(=O)N[C@@H](C(=O)O)c2cccc(I)c2)[nH]1 2325869066 XWCOOELILKPCTH-SNVBAGLBSA-N 401.164 0.237 0 50 HCAA CC[C@@H]1[C@H](C(=O)N2CCc3nocc3C2)C[C@@H]2CN(c3cc(N)ncn3)CC(=O)N21 1857702571 OGAUHBAGPXJQPG-IIAWOOMASA-N 411.466 0.447 0 50 HCAA COC(=O)[C@H]1C[C@H]2CN(C(=O)c3cnc(C(N)=O)cn3)CC(=O)N2[C@H]1c1ccccc1 1857716032 SYLHYDTXIAWJDJ-DEYYWGMASA-N 423.429 0.163 0 50 HCAA O=C(NCc1nc(C(F)(F)F)n[nH]1)[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1cccnc1 2356147236 NMRASMUFAGLQCH-KGLIPLIRSA-N 410.356 0.966 0 50 HCAA O=C(CN1C(=O)c2ccccc2C1=O)NCCNC1=NS(=O)(=O)c2ccccc21 2969201 BMHYAMSYBFNXPO-UHFFFAOYSA-N 412.427 0.138 0 50 HCAA O=C([C@@H]1CCCN(c2nc3nonc3nc2N2CCSCC2)C1)N1CCOCC1 12112136 NSFBIUDBPNEAQY-CYBMUJFWSA-N 419.511 0.641 0 50 HCAA CS[C@@H]1O[C@H]([C@@H]2[C@H](C)N2C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 257358347 SWYPBEZSTAAHEL-MTPCDPKGSA-N 403.453 0.489 0 50 HCAA CS(=O)(=O)NC1CCN(C[C@H]2[C@H]3CN(c4cc(N)ncn4)C[C@]34CC[C@H]2O4)CC1 1704312876 DEYUHDYEZVTADT-WFXMFSGNSA-N 422.555 0.056 0 50 HCAA COc1cccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)c1 6905625 HTORUOANNWLKMH-CXAGYDPISA-N 406.416 0.611 0 50 HCAA CCn1cnnc1CN(C)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccnc4)C(=O)[C@@H]13)O2 77452796 YJCMKZONLVGDQX-JWVYWZTKSA-N 408.462 0.634 0 50 HCAA O=C(c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1)N1CCOCC1 169779252 NZCXVVNYUQQMCU-UHFFFAOYSA-N 421.475 0.158 0 50 HCAA CN(C)C(=O)C[C@H]1CN2C[C@@H](NC(=O)c3cc(-c4cccn4C)[nH]n3)C[C@H]2CO1 1857715536 WHLABVZFBVZDSH-KKUMJFAQSA-N 400.483 0.465 0 50 HCAA Cc1nc(NC[C@](C)(O)c2cnn(C)c2)cc(=NC[C@](C)(O)c2cnn(C)c2)[nH]1 2325741825 JOSBXNRMPHGOJZ-OALUTQOASA-N 400.487 0.313 0 50 HCAA COc1cccc(C(=O)N2CCN(C(=O)Cn3nnnc3CN3CCCC3)CC2)c1 12458840 RKVDHOUCHCGVLQ-UHFFFAOYSA-N 413.482 0.262 0 50 HCAA NCCn1cc(C(=O)N2CCC(N3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)nn1 71639645 LPBWGPXBQCIKIO-MRXNPFEDSA-N 403.531 0.176 0 50 HCAA CN(CCc1cn[nH]c1)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccc(CCO)cc4)C(=O)[C@@H]13)O2 77392891 LEQXSNRTVAZKGU-GJPOJAMWSA-N 422.485 0.932 0 50 HCAA COC(=O)[C@@H](O)C1CCN(Cc2nc(N)nc(=Nc3ccccc3OC)[nH]2)CC1 441249899 ZJYUBPYMDODAAR-INIZCTEOSA-N 402.455 0.374 0 50 HCAA O=C(N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc[nH]n1)c1ccc2scnc2c1 1772805855 QVSVRKACRSAZNZ-CHWSQXEVSA-N 405.461 0.345 0 50 HCAA CC(C)C[C@@H]1[C@H](C(=O)N2CCOCC2)C[C@@H]2CN(c3cc(N)ncn3)CC(=O)N21 1857703885 VDFLHONCLVSCGZ-BZUAXINKSA-N 402.499 0.369 0 50 HCAA Cc1cn(CC(=O)N2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)c(=O)nc1O 2100477975 PMAJKLWFKDMSKK-FOIQADDNSA-N 401.419 0.164 0 50 HCAA C[C@H]1CN(C(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)C[C@@H](C)N1 2325896990 LVQCQRJJEDPANC-IIYDPXPESA-N 413.478 0.339 0 50 HCAA COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O 3983954 GKAJCVFOJGXVIA-DXKBKAGUSA-N 420.414 0.456 0 50 HCAA biogenic,in-vitro Cc1nccn1CC[C@H]1CCCCN1C(=O)Cn1nnnc1CN1CCOCC1 15069353 XZDYDACVBWARMH-QGZVFWFLSA-N 402.503 0.482 0 50 HCAA CCOC(=O)CN(C)Cc1ccc(OC)c(OC[C@@H](O)CN2CCN(C)CC2)c1 20539698 KPCLHYRULFFBQW-SFHVURJKSA-N 409.527 0.677 0 50 HCAA COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccccc1OC)c(=O)n2C 12445554 YTICQMFFNYDMOR-UHFFFAOYSA-N 412.402 0.838 0 50 HCAA COC(=O)[C@@]1(CO)N[C@@H](c2c(F)ccc(OC)c2Cl)[C@H]2C(=O)N(C)C(=O)[C@H]21 247856416 ULEDCYVJFOQODG-BTIUKSQHSA-N 400.790 0.267 0 50 HCAA C[C@H](c1ccccc1)N1C[C@@H](C(=O)NS(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1=O 2325819959 WMDBHRMRVHQWEV-SNPRPXQTSA-N 414.505 0.229 0 50 HCAA COC(=O)[C@]1(CO)N[C@H](c2c(F)ccc(OC)c2Cl)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65489116 ULEDCYVJFOQODG-YAMOITTJSA-N 400.790 0.267 0 50 HCAA CCC(CC)CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CC(N4CCOCC4)C2)[C@@H]3C1=O 77535106 KBTGAIKJHJCOEV-VWNVYAMZSA-N 403.523 0.748 0 50 HCAA CC(C)(C)N1C[C@H](NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2N=CNN23)CC1=O 472398990 UXURFRHZXCYFEF-LLVKDONJSA-N 404.452 0.227 0 50 HCAA Cc1ccc2cc(CN3C[C@@H]4CC(=O)N[C@@H]4C3)c(N3CCN(CCO)CC3)nc2c1 1857718572 KYYCYNOOOLVTFO-GHTZIAJQSA-N 409.534 0.978 0 50 HCAA CCOCc1nnc(N2C[C@@H](C(=O)N3CCN(C)C4(CCNCC4)C3)CC2=O)s1 1857718779 SMRYZHZFIJOOFO-AWEZNQCLSA-N 422.555 0.324 0 50 HCAA Cc1ncncc1C(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1 1857733866 CDTQBELZTXESCQ-PMACEKPBSA-N 413.526 0.738 0 50 HCAA CC(=O)N[C@H](CC(C)C)C(=O)N1CCOC[C@@H](NC(=O)[C@H]2Cc3ccccc3O2)C1 2325826983 RDRRZLUWTSEIPL-NLWGTHIKSA-N 417.506 0.885 0 50 HCAA CSCC(=O)N1CC(=O)N(Cc2cnn(C)c2)C[C@H](OCc2cccnc2)C1 14740982 IEHHJHNCYQNVEK-KRWDZBQOSA-N 403.508 0.934 0 50 HCAA CC(C)NC(=O)C(=O)NCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 19831441 MSQDHICBROJKJJ-UHFFFAOYSA-N 416.931 0.287 0 50 HCAA O=C(CN1CCC[C@H](O)C1)N1CCC2(CCC(=O)N(CCc3c[nH]cn3)C2)CC1 92028717 QHNUIVDOHOLUAN-SFHVURJKSA-N 403.527 0.640 0 50 HCAA O=C(N[C@@H]1CN2CCCC[C@@]2(C(=O)NCCCO)C1)c1cn(-c2ccccc2)nn1 1875241468 WXJZABVPFOPBFH-KKSFZXQISA-N 412.494 0.493 0 50 HCAA CN1CCC(Oc2ccccc2N(CC(=O)N2CCOCC2)S(C)(=O)=O)CC1 2356169492 CPHKBZFLAZLDBZ-UHFFFAOYSA-N 411.524 0.784 0 50 HCAA COc1ccccc1-n1cc(CN2CCN3C(=O)[C@@H]4CSCN4C(=O)[C@H]3C2)cn1 14533771 JMYZVZJIZOHCDU-SJORKVTESA-N 413.503 0.809 0 50 HCAA C[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)CN2C1=O 14747271 UEKWQKOOOZFEIL-ZBPZKIAKSA-N 400.357 0.676 0 50 HCAA O=C1NCCN(Cc2cccc(F)c2)[C@@H]1CC(=O)N1CCN(c2ncccn2)CC1 55252509 RKLIWPVECLBBIN-GOSISDBHSA-N 412.469 0.655 0 50 HCAA CN1CCC[C@]2(CO)CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)C[C@@H]12 1704325621 KPHAKGHGJWLVLW-IAGOWNOFSA-N 402.538 0.557 0 50 HCAA NC(=O)NCC(=O)N1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 1857699387 SQPKMFYXVDSKSW-MRXNPFEDSA-N 408.430 0.091 0 50 HCAA Cc1cccc(N2CCN(CC(=O)N3CC[C@@H](O)[C@@]4(CCCNC4=O)C3)CC2)c1 1857704508 VIDICXWJVNPTRV-DENIHFKCSA-N 400.523 0.607 0 50 HCAA O=C1C[C@H]2[C@H](CCN2C(=O)c2ccc(Cn3cnnn3)cc2)N1CC1CCOCC1 1857705131 UFWMOQKAGPSBTP-OALUTQOASA-N 410.478 0.963 0 50 HCAA Cc1nc(C)n(CCC(=O)N2CC[C@@]3(CCN(C(=O)Cc4cnns4)C3)C2)n1 1875361745 ZZXWQLNMNZQUSB-GOSISDBHSA-N 403.512 0.830 0 50 HCAA CN1C[C@@H](O)C[C@]1(C)C(=O)N1C[C@@H]2CN(C(=O)c3coc4c3COC4)C[C@]2(C)C1 2325871041 ZPZAMVLMCOGMAV-BMHXQBNDSA-N 403.479 0.685 0 50 HCAA Cc1cccc(N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1C 892825 CRFLQCCJODMIHS-UHFFFAOYSA-N 410.478 0.399 0 50 HCAA biogenic Cc1cc(C)n(CC(=O)N[C@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)c(=O)n1 670468923 IBPCFJWMOGJZHH-STDCAVTESA-N 407.518 0.544 0 50 HCAA CO[C@H]1C[C@@H](C(=O)N2CCN(c3nc[nH]n3)CC2)CC[C@@H]1NC(=O)c1ccc[nH]1 1857687457 RRYSTIXJVQSFQM-DZKIICNBSA-N 401.471 0.395 0 50 HCAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)C[C@H]1O 1857724061 KIECJOBEXQSRHU-GXFFZTMASA-N 420.413 0.906 0 50 HCAA O=C(c1ccncc1)N1CCC(C(=O)N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)CC1 2356143863 YSGXVLALZLHAPJ-ROUUACIJSA-N 403.479 0.437 0 50 HCAA COc1cccc(CNCCc2cnccn2)c1OC[C@H](O)CN1CCOCC1 23128622 NVLXSWVOCZLDGY-LJQANCHMSA-N 402.495 0.889 0 50 HCAA COc1cccc([C@H](C(=O)O)N2CCCN(S(=O)(=O)N3CCOCC3)CC2)c1 1506416272 AJZKCYHAQPBIIE-QGZVFWFLSA-N 413.496 0.406 0 50 HCAA CO[C@@H]1CC[C@H](C(=O)NCc2cnc(C)cn2)C[C@H]1NC(=O)Cc1[nH]cnc1C 1857702692 HFTGXXYIMZBRGH-BMGDILEWSA-N 400.483 0.975 0 50 HCAA COCC1(C(=O)O)CC(NC(=O)CCCCn2cc(-c3ccc(=O)n(C)c3)nn2)C1 1875353865 JCFPEVHFAWZNSY-UHFFFAOYSA-N 417.466 0.810 0 50 HCAA Cc1nn[nH]c1C(=O)N1CC[C@@H]2C[C@H](N3CCOCC3)CC[C@@]2(C(=O)NC(C)C)C1 2100482164 BTROHXRLBKXFPQ-CBGDNZLLSA-N 418.542 0.971 0 50 HCAA CCN1CCC[C@H]1CN(CC1CCN(CCOC)CC1)C(=O)C1=NNC(=O)CC1 12302168 AKVDIMRGIARBQM-SFHVURJKSA-N 407.559 0.924 0 50 HCAA COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1coc(CN2CCc3ccccc3C2)n1 19837281 OBZBTVSSCOHPQI-QGZVFWFLSA-N 412.446 0.737 0 50 HCAA Cc1ccc(C(=O)NCCCN2CCOCC2)cc1S(=O)(=O)N1CCOCC1 25330306 REKQFBAKOSSKCR-UHFFFAOYSA-N 411.524 0.468 0 50 HCAA COc1cc2cc(OC)c1OCCCn1cc(nn1)CCC(=O)N(C)CCNC2=O 1704324025 LJQZZWCGLNZWFT-UHFFFAOYSA-N 417.466 0.899 0 50 HCAA Cn1c(N2CCOCC2)nc2cc(C(=O)N3C[C@@H]4COCC[C@]4(C(=O)O)C3)ccc21 1772712459 MRHRMRJTPVRCMI-VFNWGFHPSA-N 414.462 0.973 0 50 HCAA Cc1nn(CC(=O)N2C[C@@H]3CN(C(=O)c4cnccn4)CC[C@@H]32)c(=O)c2ccccc12 1775981736 NUNIJYFVQSIBNC-KXBFYZLASA-N 418.457 0.868 0 50 HCAA CN1CCCN(C[C@@H]2OCCN(C(=O)CCn3cccn3)[C@H]2c2cnn(C)c2)CC1 1857690003 RQCKIODFVNROFX-FPOVZHCZSA-N 415.542 0.613 0 50 HCAA CN(CCN1CCOC(C)(C)C1)c1ncnc2c1ncn2CC1(O)CCOCC1 1875269347 ZGKBUFOAAIHWGL-UHFFFAOYSA-N 404.515 0.915 0 50 HCAA NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1 4761173 IDVLTNHLGZDZIP-SJORKVTESA-N 401.419 0.192 0 50 HCAA Nc1ccc(C(=O)N2CCC(N3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)cn1 71775623 XUHUUSFKQWODAH-QGZVFWFLSA-N 401.511 0.839 0 50 HCAA Cc1noc(CN(C)C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(CCN5CCCCC5)C(=O)[C@@H]24)O3)n1 77408042 SLJHXAJWCVPYGJ-JWVYWZTKSA-N 415.494 0.604 0 50 HCAA Cn1c(=O)c(C(=O)N2CCO[C@@]3(CCN(S(C)(=O)=O)C3)C2)cc2ccccc21 1857690706 PJEBRVVUGPMEEG-IBGZPJMESA-N 405.476 0.415 0 50 HCAA Cc1nc2[nH][nH]cc-2c(=NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)n1 2325897973 OHVGAFBPCDQITE-OAHLLOKOSA-N 405.418 0.408 0 50 HCAA O=C1NCCN(Cc2cccs2)[C@@H]1CC(=O)N1CCC(N2CCOCC2)CC1 12576315 DWMQOKBLRVDDMU-GOSISDBHSA-N 406.552 0.762 0 50 HCAA Cc1ccccc1[C@@H]1CCN(CCNC(=O)Cn2nnnc2CN2CCOCC2)C1 23338163 SCRAVYVQSXVXEF-GOSISDBHSA-N 413.526 0.419 0 50 HCAA Cc1cnc(C(=O)N2CCC(N3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)cn1 71499209 MTVHUQBZFAARKT-KRWDZBQOSA-N 401.511 0.960 0 50 HCAA CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCCNC(=O)c1ccco1 170594742 MUAMVOJJPJWICG-ZDUSSCGKSA-N 408.455 0.641 0 50 HCAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCn2cc(C)nn2)C1 1857692602 MEAGCZBNIKRKHP-SVFBPWRDSA-N 404.559 0.916 0 50 HCAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)[C@H]1CCOC1)CCCNC2=O 1857709105 FTVLKNMRBSQCIY-AWEZNQCLSA-N 405.451 0.189 0 50 HCAA COC(=O)C(C)(C)c1cn(-c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)nn1 1875355776 QCYTUCQXWJHFTJ-CQSZACIVSA-N 411.418 0.479 0 50 HCAA CC(C)N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(CCc5ccncc5)C(=O)[C@@H]24)O3)CC1 77456591 KYPRVRVBUCGXSM-GJPOJAMWSA-N 410.518 0.959 0 50 HCAA COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C[C@H](O)[C@H](O)[C@H](O)C1 2325851229 SPLWMXASTOAXIG-YWVIFJGQSA-N 408.373 0.067 0 50 HCAA C[C@@H](Cn1cc(CNC(=O)N[C@@H](CO)c2ncc[nH]2)nn1)NC(=O)OC(C)(C)C 2325853887 GCLGOSDJCACOIW-AAEUAGOBSA-N 408.463 0.447 0 50 HCAA O=C1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(CCOc5ccccc5)C(=O)[C@@H]24)O3)CCN1 77320406 HKSCAAPKYNWPDJ-UYZIEWPDSA-N 411.458 0.196 0 50 HCAA COCC(=O)N1C[C@@H]2CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@]2(C(=O)O)C1 426615071 GZUHFJQIRMMZHF-RBZFPXEDSA-N 400.435 0.514 0 50 HCAA COc1ccc2cc1OCc1cn(nn1)CCCC(=O)N1CCO[C@@H](CNC2=O)C1 1704316660 ZCZVBDODQZHXCN-INIZCTEOSA-N 415.450 0.617 0 50 HCAA NCc1ccc(CNC(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)cc1 2325896862 JCGJOYLVLUQTBX-SFHVURJKSA-N 406.442 0.836 0 50 HCAA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(Br)c(C)nn3C)[C@H]2SC1 2758681 WJDVWXTYUAGLHQ-AMIZOPFISA-N 415.269 0.863 0 50 HCAA COc1ccc(-c2cc3ccccc3n2C[C@H](O)CNC(CO)(CO)CO)cc1 4058420 ABLQNMRKVYKQCQ-GOSISDBHSA-N 400.475 0.983 0 50 HCAA CN1CCN(C(=O)CCCn2nnnc2CN2CCOCC2)C[C@H]1c1ccccc1 20211495 ZPYWAJVFAPDNDH-IBGZPJMESA-N 413.526 0.801 0 50 HCAA Cc1cc(C)n(-c2cccc(CN(C)C(=O)Cn3nnnc3CN3CCOCC3)c2)n1 20785546 CUSXYOXPMIUPSQ-UHFFFAOYSA-N 424.509 0.966 0 50 HCAA C[C@H]1CN(Cc2nnnn2CC(=O)N2CCN(C3CCCCC3)C(=O)C2)C[C@@H](C)O1 20993899 RIPZMWLRGBEZMS-IYBDPMFKSA-N 419.530 0.286 0 50 HCAA CNCC(=O)N1CCC2(CC1)C[C@](C)(NC(=O)COc1ccccc1)[C@@H](O)CO2 1704311981 IMTSGCXVMWWCSP-PXNSSMCTSA-N 405.495 0.302 0 50 HCAA CNC(=O)c1cc(S(=O)(=O)N2CCCN(C(=O)[C@H]3CCCO3)CC2)cs1 1772814645 LKVXLQJICWYRRO-CYBMUJFWSA-N 401.510 0.510 0 50 HCAA COC1(C(=O)N2CCOCC2)CCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)CC1 1857697406 ULULSNIOHSOWNZ-UHFFFAOYSA-N 417.462 0.522 0 50 HCAA CO[C@@H]1CC[C@H](C(=O)N2CCN(C)CC2)C[C@H]1NC(=O)Cc1ccc(CO)cc1 2356137618 RYEUDPYOZTUIGP-XUVXKRRUSA-N 403.523 0.795 0 50 HCAA CCOC(=O)C1=C2NCCN2C(=O)[C@@H](NC(=O)c2ccccc2)[C@@]1(C)COC(C)=O 641288 OAGUMVHOQFAROO-IERDGZPVSA-N 415.446 0.575 0 50 HCAA CN1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)c4cnn(C)c4)CC3)C2)CC1 71776504 GXXOMUCJRIKNJQ-KRWDZBQOSA-N 402.543 0.511 0 50 HCAA COc1cc([C@@H](O)Cc2nc3c(O)nc(=O)n(C)c3nc2O)cc(OC)c1OC 253536095 AUQWDDDIKJFARJ-JTQLQIEISA-N 404.379 0.437 0 50 HCAA Cc1nnc(CN2CC[C@]3(C2)CN(C(=O)c2ccc(-n4cnnn4)cc2)CCO3)o1 1857684945 KYRNPYNKSZAJSU-IBGZPJMESA-N 410.438 0.471 0 50 HCAA CN1CCCN(C[C@@H]2OCCN(C(=O)C3CCOCC3)[C@H]2c2cnn(C)c2)CC1 1857721020 VMWLQFXVVHBESI-PMACEKPBSA-N 405.543 0.753 0 50 HCAA N=c1[nH]nc(CNC(=O)[C@@]23CCCCN2C[C@@H](NC(=O)c2cccnc2)C3)s1 1875240853 ICMKVBXYDQCUTR-UGSOOPFHSA-N 401.496 0.389 0 50 HCAA COc1cc(CNCCN2CCOC2=O)ccc1OC[C@H](O)CN1CCOCC1 12581982 VMXGYAUMICOGDO-QGZVFWFLSA-N 409.483 0.309 0 50 HCAA CN(C)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)c2ncn[nH]2)CC3)C1 77565137 YKCSHAZFXVTEPI-OAHLLOKOSA-N 404.496 0.328 0 50 HCAA Cc1nn(C)cc1NC(=O)CN1CCC2(CC1)C[C@](C)(NC(=O)C1CC1)[C@@H](O)CO2 1772712631 WVQIQKUPUCUGSB-PXNSSMCTSA-N 419.526 0.568 0 50 HCAA Cc1nc(O)nc(O)c1S(=O)(=O)N[C@@H]1CCC(=O)N[C@H]1c1ccnn1C(C)C 1875345962 NXSOQUPOHHTHNW-ZWNOBZJWSA-N 410.456 0.272 0 50 HCAA COC(=O)c1cnc(O)c([C@H](CC(N)=O)c2ccc(OC)c(OCC(N)=O)c2)c1O 253623928 TWZWLHBFQCMFND-SNVBAGLBSA-N 419.390 0.159 0 50 HCAA biogenic CN1C(=O)CC[C@@H]1C(=O)N1CC[C@H]([C@@H]2CCN(C(=O)c3cnc4[nH]nnc4c3)C2)C1 1875361982 KOWBEMDGZOJIEL-DVOMOZLQSA-N 411.466 0.284 0 50 HCAA Cc1nc2c(c(=O)n1C)CN(C(=O)[C@H]1OCC(=O)N(C3CC3)[C@@H]1c1cccnc1)C2 2100556930 VYEQPLOIKCQZHI-MOPGFXCFSA-N 409.446 0.457 0 50 HCAA O=C(NC1(CNC(=O)[C@@H]2CC[C@@]3(CCOC3)O2)CC1)c1cccc(C2(O)COC2)c1 2325828789 RFALWRYTDVEIFX-UWJYYQICSA-N 416.474 0.621 0 50 HCAA OC[C@H]1O[C@@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)[C@H](O)[C@@H](O)[C@H]1O 4282295 CHRVKCMQIZYLNM-MBJXGIAVSA-N 408.632 0.763 0 50 HCAA in-vitro O=C(Cn1nnnc1CN1CCc2ccccc2C1)N1CCN(c2ncccn2)CC1 20909527 BFGVCDKEIXXVNN-UHFFFAOYSA-N 419.493 0.370 0 50 HCAA OCC1(Cn2cnc3c(N4CCC[C@@H]4[C@@H]4COCC[C@H]4O)ncnc32)CCOCC1 888097952 VHBSOBJNXYWJFN-GVDBMIGSSA-N 417.510 0.982 0 50 HCAA CS(=O)(=O)N(CC(=O)N1C[C@@H](O)[C@H](Cc2cnccn2)C1)c1cccc(F)c1 1704356854 LVWGTRCFHBKTKK-CXAGYDPISA-N 408.455 0.444 0 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N=c1ccnc(N2CC[C@@H]3C[C@H](N4CCOCC4)CC[C@@]3(C(=O)NCCCO)C2)[nH]1 2100539336 CYTBHSJEWPMMEQ-CBGDNZLLSA-N 418.542 0.085 0 50 HCAA Cn1cc([C@]2(CNC(=O)C(=O)NC[C@@]3(c4cnn(C)c4)CCCO3)CCCO2)cn1 2325816889 LDOIRFRYXWJIBE-WOJBJXKFSA-N 416.482 0.098 0 50 HCAA C[C@H](C(=O)N1CCCN(S(=O)(=O)N2CCOCC2)CC1)n1cnc2ccccc21 952967240 YVUOKJKRFCRQDQ-MRXNPFEDSA-N 421.523 0.709 0 50 HCAA Cc1cccc(C(=O)N2CC[C@H](O)[C@H](NC(=O)c3cn(-c4ccccc4)nn3)C2)n1 1857683263 ZFVYLBRCUGHWIS-MJGOQNOKSA-N 406.446 0.976 0 50 HCAA COc1ccc(C(=O)N[C@@H]2CN3CCCC[C@@]3(C(=O)NCc3nc(O)n[nH]3)C2)cc1 1857685375 TZVIPIOZPRNJJL-XOBRGWDASA-N 414.466 0.562 0 50 HCAA CC[C@@H](C)[C@H](NCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)C(=O)OC 1875259654 PJKNVVTWXFPWJM-DYVFJYSZSA-N 416.478 0.538 0 50 HCAA CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C 12518084 SLPKOEOPXSZRLE-UHFFFAOYSA-N 415.498 0.360 0 50 HCAA CCOC(=O)N1CCN([C@@H]2CC(=O)N(c3ccc(N4CCOCC4)cc3)C2=O)CC1 19881580 IAMCCTSFPFHJNV-GOSISDBHSA-N 416.478 0.929 0 50 HCAA COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 36020306 NMZBFHDKUAVGLR-DXKBKAGUSA-N 420.414 0.456 0 50 HCAA biogenic,in-vitro O=C(Cn1cccnc1=O)N1CCO[C@@H](CN2CCC(O)CC2)[C@@H]1c1ccccc1 1857720249 LCGDKDRIIMLYQI-FPOVZHCZSA-N 412.490 0.669 0 50 HCAA O=C1CC[C@H](CCN=c2ccc(S(=O)(=O)NCCCO[C@H]3CCOC3)c[nH]2)N1 1875350279 HSFNNFWLWOYMME-CABCVRRESA-N 412.512 0.058 0 50 HCAA C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(F)c(C(F)(F)F)c3)CN2C1=O 14731926 QGTFXNQXUAJGSG-RUNRMZSQSA-N 403.332 0.423 0 50 HCAA CN1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)CCCC(N)=O)CC3)C2)CC1 71750095 QFOUKGMXJYXDTF-KRWDZBQOSA-N 407.559 0.119 0 50 HCAA O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]12 216093286 DKCYCQWAZOPCFI-CABCVRRESA-N 421.379 0.823 0 50 HCAA COCCN1C(=O)[C@H]2[C@H](C1=O)[C@]1(N[C@H]2[C@H](C)O)C(=O)Nc2c(C)cc(Cl)cc21 245329472 ZIKUXWQTHPHBQZ-YXZXCEFLSA-N 407.854 0.396 0 50 HCAA COc1ccc(CC(=O)c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2O)cc1 1857622367 CEMYFOBDFXVOKV-TXVWBRJLSA-N 420.414 0.005 0 50 HCAA COc1nc2c(cc1C(=O)N[C@@H]1CO[C@@H]3[C@H](O)CO[C@H]13)C(=O)N(C1CCCC1)C2 1857676242 MBFLKPQDKCGQQU-QBPKDAKJSA-N 403.435 0.246 0 50 HCAA CCN(C)c1nc(N(C)C)nc2c1CCC21CCN(C(=O)[C@H]2CNC(=O)N2)CC1 1857703846 ZQWBWWXXJUVJMW-CQSZACIVSA-N 401.515 0.487 0 50 HCAA COCC(C)(C)C(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1 1857725334 QRTSKWLHOJMBFU-OALUTQOASA-N 407.559 0.999 0 50 HCAA Cc1nccn1Cc1cn(-c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)nn1 1875357138 ZULJYKDQXHMUQF-KRWDZBQOSA-N 405.418 0.582 0 50 HCAA COc1ccc(/C=c2/[nH]c(=O)/c(=C\c3ccc(OC)cc3OC)[nH]c2=O)c(OC)c1 754993 KTYLMKJLKKRKBV-BEQMOXJMSA-N 410.426 0.755 0 50 HCAA CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(C)c2)CC1 23119632 QHWHRAIDRBGJND-SFHVURJKSA-N 401.511 0.288 0 50 HCAA COCCN(C)CCN1CC2(CCN(C(=O)c3cnn4cccnc34)CC2)OC1=O 77518654 QCQZRQGYHRGMBJ-UHFFFAOYSA-N 416.482 0.735 0 50 HCAA COC(=O)c1c[nH]c(C(=O)OC)c1NS(=O)(=O)c1ccc(OCC(=O)O)cc1 484553089 DAIITCGPGLDNRA-UHFFFAOYSA-N 412.376 0.852 0 50 HCAA CCN1Cc2ccccc2C[C@H]1C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 952982862 RJLDRHQOGUIQNL-IBGZPJMESA-N 406.552 0.918 0 50 HCAA COc1cccc(OCC(=O)N2C[C@@H]3CN(C(=O)c4cn[nH]c4)C[C@@]3(CO)C2)c1 1772704813 LLSSUFDVLBGOJS-FOIQADDNSA-N 400.435 0.390 0 50 HCAA C[C@@H]1C[S@@](=O)C[C@@H](C(=O)O)N1C(=O)c1cc(Br)cnc1N(C)C 1875356562 QLOZOQLQLHIMOG-ZSJRTKTISA-N 404.286 0.956 0 50 HCAA O=C1Nc2cc(C(=O)N3CC[C@@H](S(=O)(=O)NC4CC4)C3)ccc2N2CCC[C@@H]12 2325749424 NHWOIDAAVSEBHU-PBHICJAKSA-N 404.492 0.904 0 50 HCAA C[C@@H](C(=O)N[C@H]1C=CCN(C(=O)[C@@H]2CC(=O)NC(=O)N2)C1)c1cccc(Cl)c1 2325860736 REQINIPQBMDERP-UGFHNGPFSA-N 404.854 0.925 0 50 HCAA CCOc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)CN4CCCC4)CC3)C2=O)cc1 1022517 HHJXGTNKRRSRPS-IBGZPJMESA-N 414.506 0.957 0 50 HCAA CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccccc2CN2CCOCC2)C1 72442099 OAUUEVXKINZQIH-LJQANCHMSA-N 424.567 0.653 0 50 HCAA COc1ccc(CC(=O)c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2O)cc1 253497368 CEMYFOBDFXVOKV-JRSUCEMESA-N 420.414 0.005 0 50 HCAA NCc1ccc(CNC(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)cc1 2325896861 JCGJOYLVLUQTBX-GOSISDBHSA-N 406.442 0.836 0 50 HCAA COc1ccc(/C=C/CN2CCc3nnc(CNC(=O)[C@@H]4CCC(=O)N4)n3CC2)cc1 14979240 ZFOMIAGFOXBMJG-DCKQQPRJSA-N 424.505 0.753 0 50 HCAA O=C(Cn1nnnc1CN1CCOCC1)NCc1cccc(OC(F)(F)F)c1 19148634 CRTLTYFAMCYUCT-UHFFFAOYSA-N 400.361 0.720 0 50 HCAA COc1ccc(CCN2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(C(N)=O)[C@@H]42)cc1OC 247881070 JBUXAZLOKUCNRU-PYFDZZTRSA-N 413.430 0.354 0 50 HCAA O=C1CC[C@H](CCN=c2ccc(S(=O)(=O)NCCCO[C@@H]3CCOC3)c[nH]2)N1 1875350281 HSFNNFWLWOYMME-HUUCEWRRSA-N 412.512 0.058 0 50 HCAA CN(C)S(=O)(=O)N1CCC(c2nc(-c3cc4c(nc3O)CCNC4)no2)CC1 2325850208 PDACIUHSMFOXRO-UHFFFAOYSA-N 408.484 0.469 0 50 HCAA CC(=O)NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1182884 VYLRCOXUZAWCTI-UHFFFAOYSA-N 401.400 0.746 0 50 HCAA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(Br)c(C)nn3C)[C@@H]2SC1 2758683 WJDVWXTYUAGLHQ-OQPBUACISA-N 415.269 0.863 0 50 HCAA O=C(CCn1nnnc1CN1CCOCC1)N[C@H](Cn1cccn1)c1ccccc1 14949879 DYIHAYNXKNUUHU-GOSISDBHSA-N 410.482 0.650 0 50 HCAA COc1ccc(OC[C@@H](O)CN(C)C)c(CN2CCc3nc[nH]c(=O)c3CC2)c1 95518372 ZPGIXIYSDQYKDH-INIZCTEOSA-N 402.495 0.681 0 50 HCAA CSCC[C@@H](CO)NC(=O)C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 409413596 OHLRAZJBHLFQDE-QWHCGFSZSA-N 409.464 0.456 0 50 HCAA CS(=O)(=O)N1C[C@H]2CN(C(=O)Cn3ncnn3)C[C@@]2(CCc2ccccc2)C1 1772804933 FECKSTPUEVDNLB-AEFFLSMTSA-N 404.496 0.026 0 50 HCAA NCC(=O)N1CCC2(CC1)OCCc1cc(C(=O)N[C@H]3CCC[C@H]3CO)sc12 1857690412 BHCOJXMYMSMRGM-GJZGRUSLSA-N 407.536 0.988 0 50 HCAA CO[C@@H]1CC[C@H](C(=O)N(C)CCc2ncon2)C[C@H]1NC(=O)c1ccnc(O)c1 2356150349 YENMOUBJQKJOAF-RRFJBIMHSA-N 403.439 0.785 0 50 HCAA C[C@@H]1OCC[C@@]1(O)Cn1cnc2c(N3CCO[C@H](COCC4CC4)C3)ncnc21 888097685 MSBYHIHEGTYZJZ-DKICVRJWSA-N 403.483 0.998 0 50 HCAA CCS(=O)(=O)NC[C@H](C)N1CCCN(C(=O)C2CCN(C(C)=O)CC2)CC1 1775982643 BYBQEAAPEKJKGG-HNNXBMFYSA-N 402.561 0.107 0 50 HCAA CCc1nc(CN2C[C@@H]3[C@H](CNC(=O)c4nsnc4C)[C@H]4CC[C@]3(C2)O4)n[nH]1 1857709757 PNRGNWHYPMCQLP-NVAPZFDKSA-N 403.512 0.936 0 50 HCAA Cc1nc(O)nc(C)c1CCC(=O)N1CCO[C@@H](CN(C)C)[C@@H]1c1cnn(C)c1 1857718455 UWBFUQNWNLEQOQ-HKUYNNGSSA-N 402.499 0.995 0 50 HCAA CS(=O)(=O)c1ccc(-n2cc(CSCC(=O)N3CCC[C@H]3C(=O)O)nn2)cc1 1875353747 FHYUJZLVLVTZMX-HNNXBMFYSA-N 424.504 0.980 0 50 HCAA Cc1nc(C)n(Cc2cn(-c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)n1 1875355568 MYANOOKGPAUQBE-KRWDZBQOSA-N 420.433 0.285 0 50 HCAA NC(=O)CNC(=O)c1n[nH]cc1NC(=O)c1ccc2c(Br)cnn2c1 1875356474 LRXJOMIZYHYOPP-UHFFFAOYSA-N 406.200 0.287 0 50 HCAA Cn1cnc2nc(=NC[C@@H]3CN(CC4CCN(CC5CC5)CC4)C(=O)CO3)[nH]cc21 2356148467 ZEOYMRYAFJAPDA-QGZVFWFLSA-N 413.526 0.547 0 50 HCAA CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc(I)cc1 1115738 OMAFXVNRIRZJPO-UHFFFAOYSA-N 424.260 0.916 0 50 HCAA COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(C(N)=O)C3)CC2)cc1 7959163 HXKPYGUONSORTB-CQSZACIVSA-N 410.496 0.319 0 50 HCAA COCCC(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)NCc3ncc[nH]3)[C@@H]2CC(C)C)C1 1857713972 ZWAHBFVMAKNBJA-JYJNAYRXSA-N 405.499 0.536 0 50 HCAA COCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(C(=O)CCn1cccn1)C[C@@H]2O 2100545040 FXYTWOSZUIVIAL-GMQQQROESA-N 412.490 0.639 0 50 HCAA Cn1cc(NC(=O)COCC(=O)Nc2cc(Cl)c(=O)n(C)c2)cc(Cl)c1=O 2325723892 ORUYWMRSTGQFMC-UHFFFAOYSA-N 415.233 0.985 0 50 HCAA COc1cc(-c2cn(CC(=O)O)nn2)ccc1C(=O)NCCOC[C@H]1CCOC1 1875355189 CNRYBVSTSMIYKQ-ZDUSSCGKSA-N 404.423 0.821 0 50 HCAA CC(C)S(=O)(=O)CC(=O)N[C@@H](C)Cn1cc(C[C@@]2(C(=O)O)CC=CCC2)nn1 1875356325 UBNPBUNVHCYVSB-KBXCAEBGSA-N 412.512 0.960 0 50 HCAA CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O 4536040 OHIXEKXBUUHYHX-IRXDYDNUSA-N 418.494 0.920 0 50 HCAA in-vitro CCOC(=O)N[C@@H]1[C@@H](OCC)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 25630236 IABMRZAKBJEURG-YXMSTPNBSA-N 405.400 0.289 0 50 HCAA COCCN1CCC[C@](O)(CN2CCC3(CC2)Nc2ccccc2NC3=O)C1=O 67712986 BLJKGDZUFAHKRJ-NRFANRHFSA-N 402.495 0.885 0 50 HCAA COc1ccc(OC2CCN(C(=O)C3CC3)CC2)c(C(=O)NCc2nnn[nH]2)c1 95496802 NEPAPWUOEAWWNQ-UHFFFAOYSA-N 400.439 0.918 0 50 HCAA CC(C)CCN(CCC(C)C)C(=O)CN1C(=O)N[C@H](CCS(N)(=O)=O)C1=O 242047901 VQZMIXVBKUTFQJ-CQSZACIVSA-N 404.533 0.506 0 50 HCAA Nc1nsc(N2CCN(C(=O)N[C@H]3CCN(Cc4ccccc4)C3=O)CC2)n1 426264606 CYRAICMLBIZWFA-AWEZNQCLSA-N 401.496 0.753 0 50 HCAA Cc1nn(C)cc1C(=O)N[C@]1(C)CCOC2(CCN(CCn3cnnc3)CC2)[C@H]1O 1772709123 HAABMDPYJPPASX-RBUKOAKNSA-N 417.514 0.125 0 50 HCAA COc1ccc(-n2ncc(C(=O)N[C@@H]3CS(=O)(=O)C3(C)C)c2C(F)(F)F)nn1 1875255135 HJPZOPYOOMWXOZ-SECBINFHSA-N 419.385 0.995 0 50 HCAA O=C1CC[C@H](C(=O)N2CC[C@H]([C@H]3CCCN3C(=O)c3cnc4[nH]ncc4c3)C2)CN1 1875360452 HZOURRCBRPVLOH-GRDNDAEWSA-N 410.478 0.937 0 50 HCAA CCCCCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCC)CC1 36129567 WLNFSTMZZNGCAN-UHFFFAOYSA-N 420.514 0.689 0 50 HCAA O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 48387226 KUFZRFZPFJUVFY-QGZVFWFLSA-N 416.503 0.242 0 50 HCAA COc1cc(CN2CCN3C(=O)OC[C@@H]3C2)ccc1OCC(=O)N1CCOCC1 769483425 NMAWYTYCQSTJDG-INIZCTEOSA-N 405.451 0.569 0 50 HCAA C[C@H]1[C@H](O)[C@@H](O)[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]2[C@H]1C(=O)NCc1nccn1C 2356146136 UBVRVWBPLOJODD-SWYDZNJFSA-N 416.497 0.911 0 50 HCAA COCCNC(=O)c1cn([C@@H]2CCCN(S(=O)(=O)c3ccccc3F)C2)nn1 12004805 BELYYHPTHKIXRY-CYBMUJFWSA-N 411.459 0.819 0 50 HCAA COc1ccccc1C(=O)N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N2C1 14543311 HKAFWORBTVHZNW-QGTPRVQTSA-N 409.442 0.841 0 50 HCAA Cc1nc(CN2CCN(c3nc4nonc4nc3N3CCOCC3)CC2)cs1 55036942 MZWFIEXBEYKWJS-UHFFFAOYSA-N 402.484 0.937 0 50 HCAA COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CN(C(=O)CNC(N)=O)CC2 77457508 SPILAZQPQIQCGW-HNNXBMFYSA-N 410.496 0.039 0 50 HCAA C=CC(=O)NCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 731883074 CUQUOJBBZAOVAA-UHFFFAOYSA-N 405.520 0.994 0 50 HCAA COc1ccc2cc(C(=O)NCCS(=O)(=O)N(C)C)sc(=O)c2c1OC 824519330 BBVILUZHNYUHHF-UHFFFAOYSA-N 400.478 0.900 0 50 HCAA NC(=O)[C@H]1C(=O)N(CCNc2ncccn2)[C@@]23CCOC[C@H]2[C@H]1c1ccccc1O3 826828501 KDRMLBWKCDYIQX-YHXHNGJMSA-N 409.446 0.741 0 50 HCAA biogenic CNC(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)C[C@@H]2CCC(=O)N2)cc1 1506399603 OYXWIAZAFSAZNW-INIZCTEOSA-N 402.476 0.911 0 50 HCAA Cc1cc(-c2ccc(C)c(S(=O)(=O)N(C)[C@H]3CS(=O)(=O)C[C@@H]3O)c2)on1 1616098373 UYFOMGUPFTUACB-KBPBESRZSA-N 400.478 0.737 0 50 HCAA Cc1cc2[nH]c(CN3C[C@@H]4CN(C(=O)c5cnsc5)C[C@]4(CO)C3)cc(=O)n2n1 1772815269 OAVUVAUMHITNAQ-KUHUBIRLSA-N 414.491 0.354 0 50 HCAA Cc1c(S(=O)(=O)N2C[C@@H]3OCCC(=O)N(Cc4ccccc4)[C@H]3C2)cnn1C 1857701067 OQSRMZZWCFJLFQ-IRXDYDNUSA-N 404.492 0.919 0 50 HCAA CC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2n[nH]c(=N)s2)C1 1857701083 LVMOYJNUWFEJQA-ZRGWGRIASA-N 422.555 0.306 0 50 HCAA COC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2ccccc2OC)CC1 20534210 MRBSRLWIVDAZOH-KRWDZBQOSA-N 403.479 0.797 0 50 HCAA COC(=O)[C@H](C)CNS(=O)(=O)C[C@H]1CN(C(=O)OCc2ccccc2)CCO1 240412895 FOQQPKPGDJXBFZ-GDBMZVCRSA-N 414.480 0.753 0 50 HCAA CN(C)S(=O)(=O)C[C@@H]1CN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)C[C@H]1O 1529144064 GHGREWPBDXMBCR-NWDGAFQWSA-N 423.461 0.784 0 50 HCAA CC1(C)CNC(=O)C2(CCN(C(=O)c3ccc(N4CCOCC4)nc3)CC2)NC1 1772816538 UCWQIXIHWNUAPM-UHFFFAOYSA-N 401.511 0.639 0 50 HCAA O=C1N[C@@H](C(=O)NC[C@H]2CN(C(=O)CCCn3ccnc3)CCC2(F)F)[C@@H]2CC[C@H]12 1875331087 OGJIHQMHXZJTQK-QSJFSLAZSA-N 423.464 0.788 0 50 HCAA O=C(O)C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325895595 DTGNNWGENITCGE-HOCLYGCPSA-N 413.430 0.917 0 50 HCAA Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c(C)c1 644387 VNBAOIANMHOHND-UHFFFAOYSA-N 403.526 0.187 0 50 HCAA O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2ccccc2)CC1 12912865 WOGDZPWQHDIFBI-QGZVFWFLSA-N 418.519 0.496 0 50 HCAA C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1 229532205 CBLLCCIKAOEYCE-SMDDNHRTSA-N 406.870 0.964 0 50 HCAA COC(=O)[C@H]1CC[C@H](C(=O)OC)N(S(=O)(=O)c2c(C(F)(F)F)cnn2C)C1 1464091447 SHSRCVVXBPIXJK-WCBMZHEXSA-N 413.374 0.554 0 50 HCAA COCCCN1CC2(CCC1=O)CCN(C(=O)c1c[nH]c3ncnn3c1=O)CC2 101958594 IHMMOZFNAJZQFW-UHFFFAOYSA-N 402.455 0.299 0 50 HCAA COc1ccccc1CN1C(=O)N[C@H](CCC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O 223236663 FZPQKYUUEPWHSL-UONOGXRCSA-N 409.464 0.199 0 50 HCAA CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)o1 498162448 LOMMGDJYGFNMDA-UHFFFAOYSA-N 405.476 0.757 0 50 HCAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3O)CCSCC2)o1 1776111674 KSPCTIJZDKPJJP-YPMHNXCESA-N 417.505 0.083 0 50 HCAA CC[C@H]1CN(c2ccc(C(=O)N3CCS(=O)(=O)CC3)cn2)CCN1C[C@H](C)O 225347082 RLARXJDAIGLZQA-RDJZCZTQSA-N 410.540 0.234 0 50 HCAA COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N3CCNC(=O)C3)CC2)cc1 245255698 KZOKLCKAPGWELY-SHTZXODSSA-N 409.508 0.738 0 50 HCAA CC(C)N1C[C@@H](C(=O)NCc2c3c(c(O)c4c2OCO4)C(=O)N(C)CC3)CC1=O 827763449 MAHZGSLOXXNCKC-NSHDSACASA-N 403.435 0.622 0 50 HCAA biogenic CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)[C@H](Cc3ccccc3)N(C)C)C[C@H]2CO1 1857728779 CTORSCQLVQZMAX-FYQPLNBISA-N 402.539 0.596 0 50 HCAA O=C(c1ncc[nH]c1=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1940197784 QJEIUMSUUNWRBU-UHFFFAOYSA-N 412.450 0.222 0 50 HCAA CC(=O)OC[C@H](CO)NC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 1344390869 DTVWOMVXRVJMPD-HNNXBMFYSA-N 417.443 0.901 0 50 HCAA O=C(CCn1cccn1)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857684588 UCWGIHAQJZUVQO-IBGZPJMESA-N 403.527 0.739 0 50 HCAA Cn1nnnc1SCC(=O)N1CCC[C@@H]1c1cn(Cc2ccoc2C(=O)O)nn1 1875356339 UJVKFXCBLLEDNP-GFCCVEGCSA-N 418.439 0.597 0 50 HCAA CC(C)N1C[C@H](C(=O)N2CCCC[C@H](NC(=O)c3cccc(C(N)=O)n3)C2)CC1=O 2325864039 FDXOXTJTYKKSHY-CABCVRRESA-N 415.494 0.548 0 50 HCAA O=C1CC[C@H](N2Cc3c(C(=O)NCc4ncc5c(n4)CCC5)cccc3C2=O)C(=O)N1 2325895647 FZNQDJBBUHTYJQ-KRWDZBQOSA-N 419.441 0.656 0 50 HCAA Nc1ncnc2c1nc(N1CCCCC1)n2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O 13829427 KBRGEUZQYNIAKB-IDTAVKCVSA-N 412.343 0.173 0 50 HCAA CN(Cc1cnn(C)c1)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(c4ccc(CCO)cc4)C(=O)[C@@H]13)O2 77535983 XCXPVMYNRWYHKG-VAWZGJIGSA-N 422.485 0.900 0 50 HCAA O=C(CN1CCCC1=O)NC[C@H](NC(=O)CN1CCCC1=O)c1ccc(Cl)cc1 225669707 CFSZHKCGIDXTJL-INIZCTEOSA-N 420.897 0.858 0 50 HCAA C[C@@H](NC(=O)CN1C(=O)N[C@@H](CCS(N)(=O)=O)C1=O)c1ccc2ccccc2c1 390832968 XMHLPILCFJYXHE-WBMJQRKESA-N 418.475 0.616 0 50 HCAA O=C(c1c[nH]c(=O)cn1)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1940193465 UVPLRURRYCXUBJ-UHFFFAOYSA-N 412.450 0.222 0 50 HCAA CC(=O)N[C@H](C(=O)NCC1[C@@H]2CN(C(=O)Cc3c[nH]ccc3=O)C[C@@H]12)C(C)(C)C 2325823095 FEUMADMLBCAAFR-TXPKVOOTSA-N 402.495 0.289 0 50 HCAA CN(C)CCN(Cc1ccccc1)C(=O)CCn1nnnc1CN1CCOCC1 19147145 GBUHBIFPNLFHNI-UHFFFAOYSA-N 401.515 0.486 0 50 HCAA O=C(CCN1C(=O)CC2(CCCC2)C1=O)NCCn1c(=O)c(O)nc2ccccc21 170625113 YXLQIVPLQTXLDH-UHFFFAOYSA-N 412.446 0.928 0 50 HCAA CN(CC(=O)O)c1ncc(CN[C@@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)cn1 1506425461 CVDJVWQOKUXXPX-JRSYVHTFSA-N 422.533 0.655 0 50 HCAA COCC1(C(=O)N2C[C@H]3CN(C(=O)c4cc(O)ccc4N)C[C@]3(CO)C2)CCC1 1772701477 PCKRHLXYAUCOFT-SPLOXXLWSA-N 403.479 0.684 0 50 HCAA O[C@H]1CCC[C@H]1N1CCN(CC2(CN3CCN([C@H]4CCC[C@H]4O)CC3)COC2)CC1 2325731302 AGSQBKKKECXJBE-ZDNVTZCJSA-N 422.614 0.065 0 50 HCAA CN(C)NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NN(C)C)ccc1-2 5063528 TXVZFDFNJILVHU-UHFFFAOYSA-N 410.521 0.768 0 50 HCAA O=C1C[C@@H](C(=O)N[C@@H](CNC(=O)[C@@H]2CCNC(=O)C2)c2ccc(Cl)cc2)CCN1 442845073 HKKZZWVQKZBTTJ-YCPHGPKFSA-N 420.897 0.666 0 50 HCAA CN(C)c1nc(N2CC[C@H](O)C2)c2c(n1)C1(CC2)CCN(c2cc[nH]c(=N)n2)CC1 1857706768 QCRKYVIXKYYYBG-AWEZNQCLSA-N 410.526 0.801 0 50 HCAA Cc1ncc(N)cc1-c1cn(-c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)nn1 1875356745 WGKGHJYCTFGNKU-GOSISDBHSA-N 417.429 0.981 0 50 HCAA C[C@H]1CC(=O)N[C@H]1C(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1ccnc2[nH]ncc12 1875359759 PASLTPSDQBFUPF-COAODMOZSA-N 418.457 0.995 0 50 HCAA O=C1COc2cc(S(=O)(=O)N3[C@H]4CC[C@H]3C(=O)NC4)c(Br)cc2N1 2325818865 AKWLNBOHUGMPJO-XVKPBYJWSA-N 416.253 0.432 0 50 HCAA Cc1ccc(C)c(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCN(C)C(=O)C3)[C@@H]4C2=O)c1 77304015 SZIYQZKWMNSKQK-CLWLKPMESA-N 409.486 0.886 0 50 HCAA O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N[C@@H]1COC[C@H]1Cc1ccncc1 1704280550 YNCNZLCEWINCMI-NVXWUHKLSA-N 415.471 0.990 0 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biogenic O=C1NCCN(Cc2ccc(F)cc2)[C@H]1CC(=O)N1CCC(n2cnnc2)CC1 426615404 IDVIIQSVYKPFOS-SFHVURJKSA-N 400.458 0.971 0 50 HCAA O=C1N[C@H]2CN(C3CCOCC3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 952862428 JUCABKPNSFZQQE-WMZOPIPTSA-N 414.466 0.244 0 50 HCAA CCc1ccccc1NC(=O)CCC(=O)N1C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C1 1615955863 AYFBUHGCBOKBGC-WBVHZDCISA-N 411.524 0.678 0 50 HCAA CS(=O)(=O)c1ccc(N2C[C@@H]3CN(C(=O)C4CCOCC4)C[C@]3(CO)C2)nc1 1772814879 SPFVSEYEJHNYIF-BEFAXECRSA-N 409.508 0.169 0 50 HCAA C[C@@H](O)[C@@H]1NC(=O)[C@H]2CN(Cc3nc(-c4ccc(F)cc4)cs3)CCN2C1=O 14743244 FYJBTYYTPCWVRT-JGFGOQIWSA-N 404.467 0.841 0 50 HCAA O=C1CN(c2ccc(C(=O)NCc3csc(N4CCOCC4)n3)cc2)C(=O)N1 91461950 SKUJCTWYBFWCLM-UHFFFAOYSA-N 401.448 0.966 0 50 HCAA Cc1cc(=NC(=O)c2nn(C)c(=O)c3ccccc23)n([C@H]2CCS(=O)(=O)C2)[nH]1 334159177 SFHYAKCAMHAEKS-LBPRGKRZSA-N 401.448 0.472 0 50 HCAA Cc1ccccc1S(=O)(=O)N1C[C@@H]2COC[C@]2(C(=O)NCCn2ccnn2)C1 1857683794 NOCJTOBCCRZZBH-CRAIPNDOSA-N 405.480 0.040 0 50 HCAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1cnn(C)c1)CCCNC2=O 1857705848 YNEUDNAZYKWRFH-UHFFFAOYSA-N 415.450 0.200 0 50 HCAA O=C(Cc1ccc2c(c1)OCO2)N1CCC[C@@](O)(CN2CCS(=O)(=O)CC2)C1 1857731077 JSAQMSIOLKFIEK-LJQANCHMSA-N 410.492 0.042 0 50 HCAA O=C(N[C@@H]1C[C@@H](C(=O)NCc2cscn2)CC[C@H]1O)c1cn2cccnc2n1 2100547842 OMYFOFSXRZBNRM-NJZAAPMLSA-N 400.464 0.762 0 50 HCAA Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1C1CCCC1 20059444 DTJOMOCRYDVYEV-UHFFFAOYSA-N 400.483 0.905 0 50 HCAA O=C(c1ccc(=O)[nH]c1)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 71707941 YUMYHFJRTJIMTR-QGZVFWFLSA-N 402.495 0.550 0 50 HCAA CN(C)S(=O)(=O)N1CCC(C(=O)NCc2ccccc2CN2CCOCC2)CC1 72140633 PGHDAWCNLXOVEI-UHFFFAOYSA-N 424.567 0.653 0 50 HCAA Cn1ccnc1CN1C[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@]2(CO)C1 1772704875 IOGCLRYFPJSDIV-FXAWDEMLSA-N 404.536 0.750 0 50 HCAA CC(C)C[C@@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2)C(=O)O 2325896653 CSZQVAIWFAUMMP-CABCVRRESA-N 401.419 0.677 0 50 HCAA O=C1CC[C@@H](N2Cc3c(C(=O)N[C@H]4CCC[C@@H](C(=O)O)C4)cccc3C2=O)C(=O)N1 2325897433 XCEUNMLGTNDZMQ-BFQNTYOBSA-N 413.430 0.821 0 50 HCAA O=C(NCCn1nnc2ccccc21)[C@H]1CCC(=O)N(CCCN2CCOCC2)C1 15063492 PEVZLQGKRDDTRC-KRWDZBQOSA-N 414.510 0.508 0 50 HCAA O=C(c1nc2ccccn2c1CNCCN1CCCC[C@@H]1CO)N1CCOCC1 20600834 VMICWRCEAUFJIL-QGZVFWFLSA-N 401.511 0.743 0 50 HCAA CN(Cc1ccncn1)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(c4ccc(CCO)cc4)C(=O)[C@H]13)O2 77470188 DATRFQSHVNWEHG-SRYPRDQNSA-N 420.469 0.956 0 50 HCAA CN(C)S(=O)(=O)c1ccc(NC2CCC3(CC2)OCCO3)c(S(N)(=O)=O)c1 225538609 ZXZLPZBVQFPHKA-UHFFFAOYSA-N 419.525 0.682 0 50 HCAA NC(=O)[C@H]1CCCN(CCCNS(=O)(=O)c2cc(Cl)sc2C(=O)O)C1 670471110 GLYMVAWOWNQWCQ-VIFPVBQESA-N 409.917 0.965 0 50 HCAA Cc1nn(CCO)cc1CN1C[C@@H]2CN(Cc3cc(C4CC4)on3)C[C@]2(CO)C1 1772815332 GVIFDQDQDWMRRV-NQIIRXRSSA-N 401.511 0.976 0 50 HCAA O=C1CC[C@H](N2Cc3ccc(C(=O)N[C@H]4CCC[C@@H](C(=O)O)C4)cc3C2=O)C(=O)N1 2325897177 QKQCDRIUXFVWJG-INWMFGNUSA-N 413.430 0.821 0 50 HCAA O=C(CF)N[C@@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 5165658 HJZFEDWXIZKPQU-FSPLSTOPSA-N 400.712 0.420 0 50 HCAA CCOC(=O)N1CCN(C(=O)C[C@@H]2C(=O)NCCN2C2Cc3ccccc3C2)CC1 12314905 MBGRURZUAWNJOB-LJQANCHMSA-N 414.506 0.645 0 50 HCAA O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21 33832982 HJBUYKZTEBZNSH-ZRWXNEIDSA-N 418.398 0.277 0 50 HCAA biogenic,in-vitro CN(C)[C@@H]1CCN(CCCN2CC3(CCN(C(=O)c4ccnn4C)CC3)OC2=O)C1 77566082 DYCUERKFQSMUNZ-QGZVFWFLSA-N 418.542 0.873 0 50 HCAA CCc1nnsc1C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)COC 95519583 LBQJBRXAOUWUTL-UHFFFAOYSA-N 404.496 0.986 0 50 HCAA C[C@@H]1CCN(C(=O)COc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CCN1 2325897446 XLHMGWJWLFAZLZ-CJNGLKHVSA-N 414.462 0.037 0 50 HCAA O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 4197117 HTYUDVRXPLNYCM-KBPBESRZSA-N 402.494 0.061 0 50 HCAA CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCC(C(N)=O)CC2)cc1 16650696 WYNZBNQLAXCODK-IAGOWNOFSA-N 414.549 0.386 0 50 HCAA O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NCCN1CCNC1=O 19812108 XVDCIJJXHUSSOQ-OAHLLOKOSA-N 411.865 0.311 0 50 HCAA O=C(Cc1c[nH]c(=O)[nH]c1=O)N1CCC2(CCC(=O)N(C[C@H]3CCCO3)C2)CC1 95392876 IWZBGTGYSUXYOF-OAHLLOKOSA-N 404.467 0.016 0 50 HCAA COC(=O)c1cn(-c2cccc(NC(=O)C(=O)NCc3ncccc3N(C)C)c2)nn1 463857348 SGQDWVONKZNAOH-UHFFFAOYSA-N 423.433 0.770 0 50 HCAA CC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)c3cc(=O)n(-c4ccccc4)[nH]3)CC(=O)N21 1857728973 HTNAVHBUJLCPJX-ZOBUZTSGSA-N 412.446 0.790 0 50 HCAA CCC[C@H](NC(N)=O)C(=O)N[C@@H]1COCCN(C(=O)Cc2csc(CC)n2)C1 2325822440 XUPKJWIEAAZJLS-KBPBESRZSA-N 411.528 0.429 0 50 HCAA NCc1ccc(CNC(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)c(F)c1 2325895680 GPIAASMSPPYWGQ-SFHVURJKSA-N 424.432 0.975 0 50 HCAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)O[C@H]4COC5CC4C5)cc3C2=O)C(=O)N1 2325900764 INBCDNOKXOAJTJ-MMADZMRASA-N 413.430 0.851 0 50 HCAA COC(=O)CN(C)C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1 11842597 IDEYTUVZBOGQKR-UHFFFAOYSA-N 413.496 0.581 0 50 HCAA Cn1cc(CN2CCN3C(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H]3C2)c(-c2ccccc2)n1 14741709 ZNXQNMQGXAOMPY-RBUKOAKNSA-N 419.489 0.564 0 50 HCAA Cn1nnnc1SCCNCc1cccc(OC[C@@H](O)CN2CCOCC2)c1 14948592 UCTWSIKFMNTWDG-INIZCTEOSA-N 408.528 0.164 0 50 HCAA C#CCN1C(=O)C(F)(F)Oc2cc(F)c(-n3c(=O)n(C)c(=S)n(C)c3=O)cc21 118115882 AZHZOGYUMMIAOF-UHFFFAOYSA-N 412.349 0.695 0 50 HCAA COCCOCCC(=O)NCCc1csc(NC(=O)CCOCCOC)n1 225629412 ZXZVQLBBOGGKIJ-UHFFFAOYSA-N 403.501 0.847 0 50 HCAA CO[C@H]1C[C@@H](CN(C)c2ncnc3c2ncn3C[C@H](CO)[C@H]2CCOC2)N(C)C1 888097171 DBRDNBDDQKUPTA-YVSFHVDLSA-N 404.515 0.627 0 50 HCAA NC(=O)c1ccccc1OCC(=O)N1C[C@H]2CN(C(=O)CC3CC3)C[C@]2(CO)C1 1772702096 UITXOFZPIPGMCC-QVKFZJNVSA-N 401.463 0.244 0 50 HCAA CCCO[C@@H]1CC[C@H](C(=O)NCc2cnn(C)c2)C[C@H]1NC(=O)CN1CCCC1=O 1857684849 HLNNOHVVOQBRLI-RCCFBDPRSA-N 419.526 0.739 0 50 HCAA COCCn1nnc([C@@H]2CN(C(=O)c3c(C)nn4c(C)cc(C)nc34)CCO2)n1 1857714775 LEZUDRDSJSDNQJ-AWEZNQCLSA-N 400.443 0.501 0 50 HCAA C=C/C=c1/c(O)c(C(=O)Nn2c(CCC)nc3ccccc3c2=O)c(=O)[nH]/c1=C/C 170624578 PETCELLREHFSQW-NKABTQGWSA-N 406.442 0.894 0 50 HCAA Cn1ccc(C(=O)NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)cc1=O 299789906 ALXOMGCPMZADHY-LJQANCHMSA-N 416.522 0.465 0 50 HCAA O=C1N[C@H](C(=O)N2CCC3(CC2)CC(=O)N(CCOc2ccccc2)CCO3)CO1 1857702582 OLZOLMPGCOOXIA-KRWDZBQOSA-N 417.462 0.784 0 50 HCAA CN(C)C(=O)C[C@H]1CN2C[C@@H](NC(=O)c3cccc(S(C)(=O)=O)c3)C[C@H]2CO1 1857727273 OPRMKFDVJXGFSM-JYJNAYRXSA-N 409.508 0.140 0 50 HCAA Cc1oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1 1857797417 BKBMEAXFAQNXMI-PQLHGUBISA-N 415.398 0.342 0 50 HCAA COC(=O)C1(O)CCN(C(=O)[C@H]2OCC(=O)N(C3CC3)[C@@H]2c2cccnc2)CC1 2100473201 GEGKBPAROZCAOK-SJORKVTESA-N 403.435 0.039 0 50 HCAA NC(=O)CO[C@H]1CCN(C(=O)C(=O)NCc2ccc(Oc3cccc(F)c3)nc2)C1 2325722184 ISSOYPVOCBIPJR-INIZCTEOSA-N 416.409 0.732 0 50 HCAA CCOC(=O)N1CCN(C(=O)[C@H]2CCC(=O)N(CCCN3CCOCC3)C2)CC1 19782209 RCKPXDQFZAMSPQ-KRWDZBQOSA-N 410.515 0.248 0 50 HCAA O=C(O)[C@@H](O)CCNS(=O)(=O)C[C@H]1CCCN(C(=O)OCc2ccccc2)C1 776458725 NODCWJHHKFIVFC-HOTGVXAUSA-N 414.480 0.790 0 50 HCAA CCOCC(=O)N1C[C@H]2CN(S(=O)(=O)c3c(C)noc3C)C[C@@]2(CN(C)C)C1 1772807150 KNVUBHCXCMVVKX-MAUKXSAKSA-N 414.528 0.339 0 50 HCAA Cn1cc(S(=O)(=O)N2C[C@H]3CN(Cc4ccc5c(c4)CCO5)C[C@@]3(CO)C2)cn1 1772807823 BIDMGHPOLASJQS-XLIONFOSSA-N 418.519 0.470 0 50 HCAA COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)[C@@H]2CCCO2)CC1=O 14542979 GKBRFOWPMGNYJI-IRXDYDNUSA-N 405.451 0.380 0 50 HCAA CN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)CC1 67613231 ZKFDPSZGEBCEDI-UHFFFAOYSA-N 409.556 0.895 0 50 HCAA Cc1cn2cc(CNC(=O)c3ccc(CN4CCC[C@@H]4C(N)=O)[nH]c3=O)nc2s1 77322362 OXPWLMJMOITXPW-OAHLLOKOSA-N 414.491 0.772 0 50 HCAA CCN(C(=O)CN[C@@H](C(=O)OC)c1ccc2c(c1)CCO2)[C@H]1CCS(=O)(=O)C1 328593694 ZNNWXANFUBJBHU-MAUKXSAKSA-N 410.492 0.461 0 50 HCAA Cc1nc(O)nc(O)c1CC(=O)NCCNS(=O)(=O)c1ccc(Cl)cc1 952978170 KQZMYPDRCVTLJG-UHFFFAOYSA-N 400.844 0.487 0 50 HCAA 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O=C1c2ccccc2C(=O)N1CCNCCNCCN1C(=O)c2ccccc2C1=O 19228128 MBSKUABJWFKWHL-UHFFFAOYSA-N 406.442 0.758 0 50 HCAA O=C1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(CCOc5ccccc5)C(=O)[C@@H]24)O3)CCN1 77320408 HKSCAAPKYNWPDJ-VGYLUTEMSA-N 411.458 0.196 0 50 HCAA COC(=O)c1cn(-c2ccc([C@@H](O)CN3CCN(C)CC3)cc2)cc2c(=O)[nH]nc1-2 253403469 HENYPULXAWHRKN-SFHVURJKSA-N 411.462 0.733 0 50 HCAA Cc1cc(-c2ccc(C)c(S(=O)(=O)N(C)[C@@H]3CS(=O)(=O)C[C@H]3O)c2)on1 952985974 UYFOMGUPFTUACB-ZIAGYGMSSA-N 400.478 0.737 0 50 HCAA C[C@@]1(NC(=O)c2ccc(O)cn2)CCOC2(CCN(CCn3cnnc3)CC2)[C@H]1O 1772709340 OMVKNFMRFPMYGG-RBUKOAKNSA-N 416.482 0.183 0 50 HCAA COCc1nnc(N2C[C@@H](C(=O)NCc3cnc4c(c3)CNCC4)CC2=O)s1 1857721381 MANLZZXWCZOJTL-ZDUSSCGKSA-N 402.480 0.395 0 50 HCAA O=C(c1ccncc1F)N1CCC[C@](O)(CN2CCN(c3ncccn3)CC2)C1 1857732128 CZTJCBAXUXEPEW-FQEVSTJZSA-N 400.458 0.800 0 50 HCAA Cc1oc(C(=O)N[C@@H]2CCN(C(=O)[C@@]34CCCN(CC3)C4)C2)cc1S(N)(=O)=O 2325828959 WWXPSDVEOFXQJL-ACJLOTCBSA-N 410.496 0.052 0 50 HCAA O=C(C[C@@H]1NC(=O)N(Cc2ccco2)C1=O)N1CCN(CCc2ccncc2)CC1 263587654 JOQAYCQPYNAFAX-SFHVURJKSA-N 411.462 0.872 0 50 HCAA Nc1ncnc2c1ncn2CCNC(=O)c1cc(F)c(N2CCOCC2)c(F)c1 1306864732 KCWCRAFJSIEHFB-UHFFFAOYSA-N 403.393 0.953 0 50 HCAA CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1 20026466 OQCPDAXZHCQOTR-UHFFFAOYSA-N 416.913 0.883 0 50 HCAA NCCn1cc(C(=O)N2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)nn1 71639642 LPBWGPXBQCIKIO-INIZCTEOSA-N 403.531 0.176 0 50 HCAA CCn1cnnc1CN(C)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccnc4)C(=O)[C@H]13)O2 77452788 YJCMKZONLVGDQX-DBSRCYSRSA-N 408.462 0.634 0 50 HCAA COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NC1=NC(=O)NC1=C(Cl)Cl 1857800447 DGNZFCZQRALYQY-VIFPVBQESA-N 421.262 0.963 0 50 HCAA N[C@@H](CNC(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)c1ccccc1 2325896083 QPSNADSYBLEPQO-ZWKOTPCHSA-N 406.442 0.877 0 50 HCAA CC(C)CNc1nc(Oc2ccc(OCC(N)=O)nn2)nc(N2CCOCC2)n1 8613130 ABHKTWOBVCFIFQ-UHFFFAOYSA-N 404.431 0.223 0 50 HCAA CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2NCCN2CCOCC2)cc1 23119664 QRGGYRWLFONPNA-MSOLQXFVSA-N 416.565 0.110 0 50 HCAA O=C(O)c1cn(C[C@@H]2CCCN(C(=O)c3coc(CN4CCOCC4)c3)C2)nn1 95503880 GWHKYQUSIIHPJL-CQSZACIVSA-N 403.439 0.954 0 50 HCAA CN(C(=O)CN1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1)[C@H]1CCCc2ccccc21 241897264 TXCWTOAJKXEBFG-XUVXKRRUSA-N 421.563 0.298 0 50 HCAA CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CC(N2CCN=C2O)C1 328592056 SMCZQRLAIZQGFC-OAHLLOKOSA-N 412.537 0.527 0 50 HCAA CCOCC(=O)N1C[C@H]2CN(C(=O)CCc3c(C)nc(O)nc3C)C[C@]2(CO)C1 1772810704 OQTWUKNCHPCOGJ-FOIQADDNSA-N 406.483 0.047 0 50 HCAA CC[C@@H]1[C@H](C(=O)N2CCOCC2)C[C@@H]2CN(C(=O)c3c(C)noc3C)CC(=O)N21 1857683061 APAKSPASPZPRAQ-BZUAXINKSA-N 404.467 0.602 0 50 HCAA Cc1nonc1C(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857719215 HCNLONWEXMBGSI-UHFFFAOYSA-N 400.439 0.830 0 50 HCAA C[C@@]1(c2c(F)cccc2F)C[C@H]1NC(=O)C(=O)NC1CCN(S(C)(=O)=O)CC1 2325706458 KQOPXMNQBKXZHR-RDTXWAMCSA-N 415.462 0.651 0 50 HCAA CC(C)(C)NC(=O)c1cn(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)nn1 2325898661 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410.496 0.549 0 50 HCAA C[C@@H](Sc1nc(CC(=O)Nc2ncc(C3(O)COC3)s2)cs1)C(N)=O 2325852182 VMVINXUSQLADHN-SSDOTTSWSA-N 400.507 0.965 0 50 HCAA Cc1cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1CCOCCO 10233375 OVFHMDOHXGTQOK-UHFFFAOYSA-N 411.462 0.709 0 50 HCAA COc1ccc([C@@]2(CC(=O)N(C)C[C@H](O)CO)CC(=O)N(CCC(C)C)C2=O)cc1 14887940 RBFJRNDBWYWOQQ-HTAPYJJXSA-N 420.506 0.940 0 50 HCAA Cc1ccc(C)c(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCNC(=O)CC3)[C@@H]4C2=O)c1 77285459 UXYHHWLVWRFMRF-CLWLKPMESA-N 409.486 0.934 0 50 HCAA O=C(NC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CC[C@H](N2CCCC2=O)C1 790424184 KKCJZQDIAGHQGG-LBPRGKRZSA-N 412.434 0.707 0 50 HCAA Cn1ccs/c1=N\C(=O)CNc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325896789 HAVAWFNNHHINRI-CINSFREOSA-N 413.459 0.387 0 50 HCAA CC1=NN(CCN2CCc3ccccc3C2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 10108816 CIILCYGTYWSGAV-UHFFFAOYSA-N 407.478 0.688 0 50 HCAA COc1ccc(OC[C@@H](O)CN(C)C)c(CN2CCN(S(C)(=O)=O)CC2)c1 95525392 CGAHCOPSTQVLJC-INIZCTEOSA-N 401.529 0.074 0 50 HCAA 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COC(=O)CN1CCN(C(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)CC1 170601740 GDIDOPIWEPFMJE-UHFFFAOYSA-N 415.487 0.544 0 50 HCAA Cn1c(-c2ccc(Br)cc2)c(-c2c(O)n(C)c(=O)n(C)c2=O)n(C)c1=O 238881970 BQOJMEGQSPIDSE-UHFFFAOYSA-N 421.251 0.923 0 50 HCAA Cc1n[nH]c(C)c1CCNC(=O)Cn1nnnc1[C@@H](c1ccccc1)N1CCOCC1 670450449 GMIPBQWBBOQXOC-HXUWFJFHSA-N 424.509 0.794 0 50 HCAA CCN1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)N(C)C)cc2)[C@H](C)C1=O 952979367 XTGUSKFKIMTTQO-GFCCVEGCSA-N 404.514 0.146 0 50 HCAA COC[C@H]1CCCN(S(=O)(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)C1 1506407420 NXPJVDMTYDSIKG-SFHVURJKSA-N 424.567 0.870 0 50 HCAA O=C(O)CN1CC(=O)N2[C@H](c3ccccc3)[C@H](C(=O)N3CCC(O)CC3)C[C@@H]2C1 1857703817 ZCPIUKAVGDGZAX-WRWLIDTKSA-N 401.463 0.328 0 50 HCAA O=C(COCC(=O)N[C@]1(C(F)(F)F)CCOC1)N[C@]1(C(F)(F)F)CCOC1 2325733070 AFVYDPNWXAXTLY-VXGBXAGGSA-N 408.295 0.678 0 50 HCAA O=c1c(-c2ccccn2)coc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 253497423 YVVPLSYPDDKLLO-MVBLQPKNSA-N 401.371 0.034 0 50 HCAA CNCC(=O)N1CCC2(CC1)C[C@](C)(NC(=O)CCc1ccncc1)[C@@H](O)CO2 1704311110 YJRHWHXKMQDNMU-PXNSSMCTSA-N 404.511 0.251 0 50 HCAA COc1ccc(C[C@@H]2NC(=O)CCCNCCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704317987 MFVAXOFSWNGHIQ-YJBOKZPZSA-N 404.511 0.459 0 50 HCAA CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cnn(C)c3C)C2)c(C)n1 2807006 XGEGTQMTKTYZQX-HNNXBMFYSA-N 408.528 0.970 0 50 HCAA CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1cccc3c1OC(C)(C)C3)N[C@@]2(CO)C(=O)OC 65527243 TZWNQEAKCKLPFC-UVUXSLJKSA-N 402.447 0.570 0 50 HCAA CN(C)C(=O)c1cccc(NC(=O)CN2CCC(n3cnc(C(N)=O)c3N)CC2)c1 253415617 BYNZJNJVLFYACV-UHFFFAOYSA-N 413.482 0.542 0 50 HCAA Cn1cnc2cc(C(=O)N[C@H]3CCC[C@H]4CN(S(C)(=O)=O)C[C@@H]34)ccc2c1=O 1857675465 YXSMYNDDFAKHMJ-IMJJTQAJSA-N 404.492 0.723 0 50 HCAA CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc(CCN2CCOCC2)cc1 2356165147 VXRRMXNIWAHZSF-UHFFFAOYSA-N 411.524 0.186 0 50 HCAA O=C(O)[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O 33816043 CDEBVTGYVFHDMA-OTPOQTMVSA-N 404.371 0.539 0 50 HCAA endogenous,in-man COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CC[C@](O)(C(N)=O)C3)c2)cc1 225556660 RLILPMXECWJTMW-LJQANCHMSA-N 419.459 0.558 0 50 HCAA CN(CC(=O)Nc1cc2nc(O)[nH]c2cc1N1CCCC1)[C@@H]1CCS(=O)(=O)C1 1506415462 YHXFFRSUDPDECW-GFCCVEGCSA-N 407.496 0.926 0 50 HCAA O=C(O)c1cc(Cl)c(Cl)c(S(=O)(=O)NCCn2ccc(O)nc2=O)c1 1875355915 GVFQEXOXKSOQMA-UHFFFAOYSA-N 408.219 0.932 0 50 HCAA CCN1CCN(CCOc2ccccc2CN2C[C@H]3COC[C@@H](C2)C(=O)N3)CC1 1940197421 PDQGCTHEOSKQJW-UXHICEINSA-N 402.539 0.650 0 50 HCAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)NCCn2cnc(C)c2C)cc1OC 2100547660 MPAKMDSRSVHDIS-MOPGFXCFSA-N 402.451 0.890 0 50 HCAA O=C1N[C@H](C(=O)N[C@@H]2COCC[C@@H]2NC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)Cc2n[nH]cc21 2325873015 VLHKIQXBXUYGRA-CYEPIDKBSA-N 413.478 0.056 0 50 HCAA COCCNC(=O)c1cn([C@H]2CCCN(S(=O)(=O)c3cccc(F)c3)C2)nn1 12037648 MSLOMLUIWPZRPW-AWEZNQCLSA-N 411.459 0.819 0 50 HCAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cnc(C)cn2)c(F)c1 12443361 RQXFJVKHUWWFES-GOSISDBHSA-N 401.442 0.940 0 50 HCAA Nc1nc(=O)[nH]cc1N1CCN(C(=O)[C@H]2COc3ccc(Br)cc32)CC1 170605895 KICWYEPUPUEXSN-LBPRGKRZSA-N 420.267 0.939 0 50 HCAA O=S(=O)(N1CCCCC1)N1CCCN(c2nccc(N3CCC(O)CC3)n2)CC1 1529159946 YRXRBKMDUMUFJG-UHFFFAOYSA-N 424.571 0.681 0 50 HCAA COCCC(=O)N[C@@H]1C[C@@H](C(=O)N2CCN(c3ncccn3)CC2)CC[C@H]1OC 1857691947 HSDRMPWCXCIBDO-GVDBMIGSSA-N 405.499 0.462 0 50 HCAA CS(=O)(=O)N1CCC(CS(=O)(=O)Oc2ccc(-n3cnnn3)cc2)CC1 170599246 DSOVXKNFXRHDPD-UHFFFAOYSA-N 401.470 0.043 0 50 HCAA COC(C)(C)C(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3cc(N)n[nH]3)CC2)[C@H]1O 1772704235 KXUNNFUHRVWMJJ-MAUKXSAKSA-N 409.487 0.048 0 50 HCAA Cc1ccc(C(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)cc1N1CCNC1=O 1875242777 AZTMBWDNFOUCIG-LSDHHAIUSA-N 410.496 0.161 0 50 HCAA CCOC(=O)N[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OCC 25630230 IABMRZAKBJEURG-OLMNGRFOSA-N 405.400 0.289 0 50 HCAA O=S(=O)(c1ccc(F)cc1)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 91402380 ISIXXVGKWHHXKF-UHFFFAOYSA-N 407.471 0.963 0 50 HCAA O=C(c1ccc2c(c1)CCO2)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 97514245 LEFCHEZFCXTKSD-JKSUJKDBSA-N 400.460 0.540 0 50 HCAA C[C@@H](NC(=O)CN1C(=O)N[C@H](CCS(N)(=O)=O)C1=O)c1ccc2ccccc2c1 390832967 XMHLPILCFJYXHE-MLGOLLRUSA-N 418.475 0.616 0 50 HCAA Cc1ccc([C@@H](C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)N(C)C)cc1 952974424 RBTZBHJEBSMTTP-SFHVURJKSA-N 410.540 0.319 0 50 HCAA O=C1C[C@@H](C(=O)NCCN(C(=O)[C@H]2Cc3ccccc3S2)C2CC2)NC(=O)N1 1875346024 QDQSGAKJFCDBRY-DZGCQCFKSA-N 402.476 0.409 0 50 HCAA CCOC(=O)CN(CC(=O)OCC)c1nc(Cl)nc(N2CCC(O)CC2)n1 2325809438 DYJMQHLLCRIVEA-UHFFFAOYSA-N 401.851 0.419 0 50 HCAA CN1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(CCOc5ccccc5)C(=O)[C@H]24)O3)CC1=O 77470140 AMGHHFFHGUMTJQ-ZBPHCFQXSA-N 411.458 0.148 0 50 HCAA CN1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(CCOc5ccccc5)C(=O)[C@H]24)O3)CC1=O 77470141 AMGHHFFHGUMTJQ-FUOQNJDISA-N 411.458 0.148 0 50 HCAA COCC(=O)N1C[C@@H]2CN(C(=O)Cc3cnc4c(C)cccn34)C[C@]2(C(=O)O)C1 426420065 KBVXYFFEJSKHJL-XOBRGWDASA-N 400.435 0.203 0 50 HCAA CCN1[C@H](c2ccc(Cl)cc2)[C@H](CNC(=O)Cn2[nH]nnc2=N)C[C@]1(C)CO 1615817400 QDDNTBWHYXYBPF-FDQGKXFDSA-N 407.906 0.689 0 50 HCAA O=C(c1nc2ncccn2n1)N1[C@H]2CC[C@@H]1C[C@]1(C2)CN(C[C@H]2CCOC2)CCO1 1857734106 DZMYWYSEYSLPDP-VWXURSGXSA-N 412.494 0.999 0 50 HCAA COc1cnc([C@@H]2CCCN2C(=O)c2cnn(CCN3CCOCC3)c2)nc1O 2325826869 PAQNJZXDFHJICJ-HNNXBMFYSA-N 402.455 0.697 0 50 HCAA O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2CCN(Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12 14543208 ZDWILXDLJBQCHU-RBUKOAKNSA-N 423.452 0.488 0 50 HCAA Cn1cc(CN2C[C@H](OCc3ccncc3)CN(C(=O)[C@@H]3CCCO3)CC2=O)cn1 14741521 GUGJBHGKJJYOJJ-OALUTQOASA-N 413.478 0.750 0 50 HCAA Cn1cnc(S(=O)(=O)N2CCC(N3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)c1 71745470 IASMGTZBOPYKAR-MRXNPFEDSA-N 409.556 0.908 0 50 HCAA COc1ccc(-c2cn3cc(C(=O)NCCn4cnnc4)nc3c(=O)n2C)c(F)c1 72411282 UACAVWYPKZWJEJ-UHFFFAOYSA-N 411.397 0.869 0 50 HCAA COC(=O)[C@H]1CCN(C(=O)Cc2ccc(CC(=O)N3CC[C@H](C(=O)OC)C3)cc2)C1 461341973 QQZGQWMALBHDRG-ROUUACIJSA-N 416.474 0.815 0 50 HCAA CCN(C[C@@H](O)CNS(=O)(=O)O)C[C@@H](O)COc1ccc(C(C)(C)C)cc1 823074737 VMJOLRVENZAUNC-JKSUJKDBSA-N 404.529 0.799 0 50 HCAA Cc1nnn(C23C[C@H]4C[C@@H](CC(NC(=O)[C@@H]5CCCN(CC(N)=O)C5)(C4)C2)C3)n1 952971762 QMWOHINTCJCULW-NVZZZQCFSA-N 401.515 0.343 0 50 HCAA Cc1cc([C@H](C(=O)O)N2CCCN(S(=O)(=O)N3CCOCC3)CC2)ccc1F 1506401125 CACFAGVKIMQGKH-QGZVFWFLSA-N 415.487 0.845 0 50 HCAA CN(Cc1nc(O)c2sccc2n1)S(=O)(=O)CC[C@@H]1CCS(=O)(=O)C1 1857683257 SXKZBAAONFPZNV-JTQLQIEISA-N 405.523 0.983 0 50 HCAA CN(C)c1nc(N2CC[C@@H](O)C2)c2c(n1)C1(CC2)CCN(c2cc[nH]c(=N)n2)CC1 1857706769 QCRKYVIXKYYYBG-CQSZACIVSA-N 410.526 0.801 0 50 HCAA CN=c1nc(C(=O)N(C)CCCCN(C)C(=O)c2cc(C)[nH]c(=NC)n2)cc(C)[nH]1 2325728435 NOPFLFAVGYDUKY-UHFFFAOYSA-N 414.514 0.435 0 50 HCAA COC(=O)c1ccc(N2CCN(C(=O)Cn3nnnc3CN(C)C(C)C)CC2)cc1 12304350 HPVPLPFYKZJRQZ-UHFFFAOYSA-N 415.498 0.649 0 50 HCAA COC(=O)CCCNC(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccccc1OC 55042109 SECWRVNCBMVWFY-JKNJVXJCSA-N 403.479 0.968 0 50 HCAA O=c1c(-c2ccccn2)coc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 238950595 YVVPLSYPDDKLLO-MTEHYEEQSA-N 401.371 0.034 0 50 HCAA CCc1cc(C(=O)N2CCO[C@@H](CN3CCCN(C)CC3)[C@@H]2c2cnn(C)c2)n[nH]1 1857712450 PBHQKMNXNCIEPP-PMACEKPBSA-N 415.542 0.925 0 50 HCAA CC(=O)N1CSC[C@H]1C(=O)N1C[C@H](NC(=O)CCc2cccc(O)n2)C(C)(C)C1 2325826448 BLBBDTBLIGYFRR-HOTGVXAUSA-N 420.535 0.994 0 50 HCAA CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)O1 230213109 OHQLOWHPKNTSOY-NOLJZWGESA-N 403.435 0.520 0 50 HCAA CC1(C)COc2c(S(=O)(=O)NC[C@@H]3CCC[C@@H]3NS(C)(=O)=O)cnn2C1 1475100366 WHNNKXSPFJQBFL-RYUDHWBXSA-N 406.530 0.298 0 50 HCAA CSCC(=O)N[C@@]1(C)CC2(CCN(C(=O)c3snnc3C)CC2)OC[C@@H]1O 1704303896 LCXKTCGYJZGNLD-LRDDRELGSA-N 414.553 0.840 0 50 HCAA Cc1nn(C)c(C)c1CCC(=O)N1C[C@H]2CN(Cc3nccn3C)C[C@]2(CO)C1 1772810942 RETWUFNTWFUHGT-DYESRHJHSA-N 400.527 0.656 0 50 HCAA O=C(c1cccc(-n2cnnc2)n1)N1CCC(C2CCN(C[C@H](O)CO)CC2)CC1 1857739292 HRTWAMQBEZNJNN-SFHVURJKSA-N 414.510 0.580 0 50 HCAA CC(C)[C@@H](CNC(=O)[C@]1(C)CCCCNC1=O)NC(=O)[C@@H]1CCC(=O)N1C(C)C 2325823941 JHSKELBZCPNCPE-VWKPWSFCSA-N 408.543 0.949 0 50 HCAA CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccn3)c2)CC1 8289754 JPWHDUBBWMVPPE-UHFFFAOYSA-N 402.476 0.864 0 50 HCAA CSCC(=O)N[C@@]1(C)CC2(CCN(C(=O)C(=O)c3cccn3C)CC2)OC[C@@H]1O 1772703780 ZVERPNXOGHZRMI-KXBFYZLASA-N 423.535 0.588 0 50 HCAA CCCC[C@@H](NC(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325895552 CWIHPEDYOCKPAR-CABCVRRESA-N 401.419 0.821 0 50 HCAA CN(C)C(=O)CN1CCN(c2nc3nonc3nc2NCc2cccs2)CC1 14952171 AJYPIBQICUQIST-UHFFFAOYSA-N 402.484 0.897 0 50 HCAA Cc1ccn(C)c(=O)c1NS(=O)(=O)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 439626119 VILKYOUAZBKDBS-GFCCVEGCSA-N 405.432 0.932 0 50 HCAA Cc1ccccc1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CCc1cnccn1 1772806216 WKUJRQYFHMNNRX-IAGOWNOFSA-N 402.476 0.429 0 50 HCAA O=C(CN1CCC[C@@H](O)C1)N1CCC2(CCC(=O)N(CCc3c[nH]cn3)C2)CC1 92028718 QHNUIVDOHOLUAN-GOSISDBHSA-N 403.527 0.640 0 50 HCAA Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3nc(N(C)C)no3)CC2)cc1 170600616 ZELRBWMZTNUOAM-UHFFFAOYSA-N 422.511 0.067 0 50 HCAA COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(C[C@@H]1CC=CCC1)CC2 299776608 AGGYFRHDWRNXOG-MRXNPFEDSA-N 414.506 0.643 0 50 HCAA COc1ccc(CN2C[C@@H]3CN(C(=O)C4(CO)CCOCC4)C[C@]3(CO)C2)cn1 1772810770 LMXGTIBCCNOGGX-UTKZUKDTSA-N 405.495 0.132 0 50 HCAA O=C(N1CCS(=O)(=O)CC1)[C@]12COC[C@H]1CN(Cc1cccc3cc[nH]c13)C2 1857682655 LFMOSVJSHQXBQW-YLJYHZDGSA-N 403.504 0.873 0 50 HCAA CN(C)CCCNC(=O)[C@@]12CCCCN1C[C@@H](NC(=O)CCc1ccnn1C)C2 1857686750 GEZDMJJTJKQNSB-UWJYYQICSA-N 404.559 0.534 0 50 HCAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)O[C@@H]4COC5CC4C5)cc3C2=O)C(=O)N1 2325900765 INBCDNOKXOAJTJ-YQEWQEHLSA-N 413.430 0.851 0 50 HCAA O=C(CO)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(Cc1ccn3ncnc3c1)C[C@@H]2O 2356169806 HOYARMRBUGRFOL-GMQQQROESA-N 407.474 0.414 0 50 HCAA O=C(CN(Cc1ccco1)[C@@H]1CS(=O)(=O)C[C@H]1O)NCCOc1ccccc1 230209949 XNFSITZVEPTFOV-QZTJIDSGSA-N 408.476 0.435 0 50 HCAA CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)c2cccc(-n3ccnn3)c2)cc1 756557550 JAXMZIDZEOPHGS-UHFFFAOYSA-N 406.445 0.790 0 50 HCAA O=C1CC[C@H](N2C(=O)c3ccc(OCC(=O)N4CCCCCC4)cc3C2=O)C(=O)N1 2325893881 QVQBMTQDSMCROT-INIZCTEOSA-N 413.430 0.869 0 50 HCAA Cn1c(-c2nc(CC(N)=O)nn2[C@H]2CCS(=O)(=O)C2)cnc1-c1ccccc1 2356150254 TTWCYGWMQFLEEN-ZDUSSCGKSA-N 400.464 0.733 0 50 HCAA CCOC(=O)N1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1 1062655 RIVZARSITNYDMN-UHFFFAOYSA-N 413.452 0.482 0 50 HCAA O=C(NCc1ccccc1-n1cncn1)[C@H]1CCC(=O)N(CCN2CCOCC2)C1 20907216 LTMVFKQQIKVDJF-SFHVURJKSA-N 412.494 0.454 0 50 HCAA O=C(Cn1nc(-c2cccs2)ccc1=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 61717965 QSEWRMWIGWWXAN-AWEZNQCLSA-N 422.532 0.303 0 50 HCAA C[C@@H]([C@@H](C)N(C)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1C)S(C)(=O)=O 685510501 XMHNDLTXOXYHQB-NEPJUHHUSA-N 404.496 0.987 0 50 HCAA CN1CCc2cc3c(c(OCC(=O)NCCCN4CCOCC4)c2C1=O)OCO3 827841242 HQZCWZYMGHDFFA-UHFFFAOYSA-N 405.451 0.261 0 50 HCAA biogenic 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CN(Cc1ccc(-n2cccn2)cc1)C(=O)CCn1nnnc1CN1CCOCC1 23130328 XPNSJFUEAYWGTO-UHFFFAOYSA-N 410.482 0.740 0 50 HCAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cccnc1O 299791939 CPPPRACEWTXBHG-QGZVFWFLSA-N 402.495 0.866 0 50 HCAA Cc1nc(S(=O)(=O)NC[C@H]2[C@H]3CN(Cc4nccn4C)C[C@]34CC[C@H]2O4)cn1C 1704331048 JQMHWWTXSLJGIK-WFXMFSGNSA-N 420.539 0.420 0 50 HCAA CCOCC(=O)N1C[C@@H]2CN(C(=O)Cn3nc(C)cc3C)C[C@]2(CCC(=O)O)C1 1772804355 NDVRHGUEVGKPSX-OXJNMPFZSA-N 406.483 0.688 0 50 HCAA CCCO[C@H]1C[C@@H](C(=O)N2CCNC(=O)C2)CC[C@@H]1NC(=O)c1ncccc1O 2100540601 MNYVVJHYWOTVQO-DZKIICNBSA-N 404.467 0.439 0 50 HCAA CCOC(=O)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O 5461498 SPORXAGIVXFMBU-UHFFFAOYSA-N 411.462 0.913 0 50 HCAA CN(Cc1cnccn1)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCN4CCCCC4)C(=O)[C@@H]13)O2 77538492 FSWNKUPOPTVSHF-JYLXEMOASA-N 411.506 0.703 0 50 HCAA Cc1nc2ncnn2c(N2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)c1C 328606745 STEJLZXQHKZAGD-INIZCTEOSA-N 410.482 0.976 0 50 HCAA CCc1noc(C)c1C(=O)N1C[C@H]2CN(C(=O)c3nsnc3C)C[C@]2(CO)C1 1772702157 BSPBPYIJRSRTDT-SGTLLEGYSA-N 405.480 0.912 0 50 HCAA CC(C)(C)C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1cc(=O)c2ccccc2o1 1772808327 MXBKIYDILNEDLD-QWHCGFSZSA-N 406.460 0.851 0 50 HCAA Cc1[nH]nc(CN2C[C@H]3CN(C(=O)c4cccc5nnnn45)C[C@@]3(CO)C2)c1Cl 1772814274 QVSDRPUQZJWADZ-KPZWWZAWSA-N 416.873 0.376 0 50 HCAA CS(=O)(=O)N[C@@H]1CCC[C@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C1 1857676059 CAECRZBYYKDNGG-OLZOCXBDSA-N 401.510 0.710 0 50 HCAA O=C(c1cccc2nnnn12)N1CCO[C@@H](CN2CCOCC2)[C@@H]1c1cccnc1 1857710244 NJCHVHLJYNJURC-HKUYNNGSSA-N 409.450 0.434 0 50 HCAA CCOc1cc(Br)c(CC(=O)N[C@@H]2CNCCNC2=O)cc1OCC 2325860329 COJZYVICJKDGRS-CYBMUJFWSA-N 414.300 0.993 0 50 HCAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCCn2cccn2)c(F)c1 19147449 HHCWMOODLXHKIC-SFHVURJKSA-N 403.458 0.928 0 50 HCAA Cc1ccc(S(=O)(=O)N2CCC(NC(=O)C(=O)N3CCC[C@@H](O)C3)CC2)cc1 253407577 CAUIEKJFUGOBFJ-MRXNPFEDSA-N 409.508 0.248 0 50 HCAA CN(C)S(=O)(=O)NC[C@@H]1CCC[C@H](NC(=O)c2cccc(-n3cnnc3)c2)C1 1857671993 BIVAAOAHKKZRCP-ZBFHGGJFSA-N 406.512 0.952 0 50 HCAA Nc1cccc(C(=O)N2C[C@@H](NC(=O)C3(O)CCOCC3)CC23CCOCC3)c1N 1875329556 COQUOXCGUBERRF-AWEZNQCLSA-N 418.494 0.272 0 50 HCAA COc1cccc(C(=O)N2CCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)c1 14542767 FRNKYVIMMWTHME-RBUKOAKNSA-N 409.442 0.795 0 50 HCAA Cc1ccc(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCS(=O)(=O)CC3)[C@H]4C2=O)cc1C 77419006 CYPZVJDDHXZHRM-NYUBLWNDSA-N 416.499 0.847 0 50 HCAA CNC(=O)CNC(=O)[C@@]12CCCN(C(=O)Cc3csc(C)n3)[C@H]1CN(C)CC2 1800410813 BEMOKZXANSNPTD-HNAYVOBHSA-N 407.540 0.169 0 50 HCAA COc1cnc(C)cc1C(=O)N[C@H]1CC[C@H](C(=O)N2CCNC(=O)C2)C[C@@H]1OC 1875248093 XQWVEZKNNICWEK-BPUTZDHNSA-N 404.467 0.271 0 50 HCAA CCN1C[C@H](C(=O)N2CCCC[C@@H](NC(=O)c3cc(C(N)=O)ccn3)C2)CCC1=O 2325864432 OLFLOEFSNNYIDT-HZPDHXFCSA-N 415.494 0.550 0 50 HCAA CC1(C)Cc2nc(N3CCOCC3)ncc2[C@H](NC(=O)c2cc(=O)[nH]c(=O)[nH]2)C1 91657204 JDVKUJBLHDTQFQ-CYBMUJFWSA-N 400.439 0.133 0 50 HCAA CS(=O)(=O)C[C@H](Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1)C1CC1 225411334 WNVKMMOKRQAGEZ-HNNXBMFYSA-N 402.542 0.398 0 50 HCAA C[C@H]1CCN2c3nc4ccccn4c(=O)c3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1 245324883 BQXCBFIDFDKJCO-GXTWGEPZSA-N 409.446 0.892 0 50 HCAA O=C(COc1cccc(-n2cnnn2)c1)NC12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 828003449 BLUUBAJZFABJGU-JNKARSBBSA-N 421.465 0.892 0 50 HCAA CCC(=O)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1 4818424 DKQPBMKOLJCMSO-UHFFFAOYSA-N 410.478 0.541 0 50 HCAA COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@@H]1NC[C@H]1CCCO1 245391854 DQXMUFIOXDYABP-JKIFEVAISA-N 403.522 0.712 0 50 HCAA CC(=O)N1C[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C[C@@]2(CCC(=O)O)C1 1772819949 YLEGVYFIWWPOKM-AUUYWEPGSA-N 424.475 0.792 0 50 HCAA CCOC(=O)C(NC(=O)[C@@H]1[C@H](C)[N@]1S(=O)(=O)c1ccc(C)cc1)C(=O)OCC 1857622232 JUHMAJDJJVWEOZ-LCMPSIMXSA-N 412.464 0.367 0 50 HCAA COCCCNC(=O)[C@@]12CCCN(C(=O)c3n[nH]c4c3CCC4)[C@H]1CN(C)CC2 1857675624 BIVHJVBGCKITIE-LAUBAEHRSA-N 403.527 0.978 0 50 HCAA CS(=O)(=O)CCC(=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857734916 YRROTPYCQDQSRQ-UHFFFAOYSA-N 424.523 0.260 0 50 HCAA CC(C)[C@H](CNC(=O)[C@@]1(C)CCCCNC1=O)NC(=O)[C@@H]1CCC(=O)N1C(C)C 2325823940 JHSKELBZCPNCPE-QYWGDWMGSA-N 408.543 0.949 0 50 HCAA NCc1ccc(CNC(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c(F)c1 2325896700 DSAMQMATSMWDDY-SFHVURJKSA-N 424.432 0.975 0 50 HCAA Cc1nn(CC(F)(F)F)c(C)c1[C@H]1COCCN1S(=O)(=O)c1cnnn1C 480901152 SGCBEEJPNGYZIZ-LLVKDONJSA-N 408.406 0.953 0 50 HCAA O=C(N[C@H]1CCCN(Cc2cccs2)C1)c1cn(CCN2CCNCC2)nn1 828222771 SIJHIDGNRZYQGP-INIZCTEOSA-N 403.556 0.639 0 50 HCAA COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)CCS(C)(=O)=O)C2 952980980 GEPXPAJJXZQVNP-LMMKCTJWSA-N 402.557 0.787 0 50 HCAA Cn1nccc1[C@H](NS(=O)(=O)C[C@@H]1CCCS(=O)(=O)C1)C(=O)OC(C)(C)C 1475455444 RHIGCOGSJQYPOT-OCCSQVGLSA-N 421.541 0.547 0 50 HCAA COc1cccc(OCC(=O)N2C[C@H]3CN(C(=O)c4cn[nH]c4)C[C@@]3(CO)C2)c1 1772704816 LLSSUFDVLBGOJS-MGPUTAFESA-N 400.435 0.390 0 50 HCAA 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CO[C@@H]1CC[C@H](C(=O)NCCc2cc[nH]n2)C[C@H]1NC(=O)Cn1ccccc1=O 1875248283 HXDFMGHUMAOMSC-USXIJHARSA-N 401.467 0.230 0 50 HCAA O=C1NCCN(Cc2cccs2)[C@H]1CC(=O)N1CCN(c2cnccn2)CC1 11840314 MZCNDBWGLAFOHV-INIZCTEOSA-N 400.508 0.577 0 50 HCAA Cn1ccnc1SCCNC(=O)Cn1nnnc1CN1CCc2ccccc2C1 19840738 LCXIVLWQQYBRDG-UHFFFAOYSA-N 412.523 0.873 0 50 HCAA CN1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)Cn4cccn4)CC3)C2)CC1 71615247 ATXMLJDUUHSPJI-SFHVURJKSA-N 402.543 0.360 0 50 HCAA Cc1cnc(CN2C[C@]3(CCCN(C(=O)CN4CCOC4=O)C3)CCC2=O)cn1 95517648 NHNDRELHPMUNTA-HXUWFJFHSA-N 401.467 0.968 0 50 HCAA COC(=O)[C@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1 102196765 SDSIMCZEPCWUQN-JKSUJKDBSA-N 419.482 0.709 0 50 HCAA CC(=O)N[C@@H]1[C@H](Oc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 110346441 RTIVQWVVADQPHA-JAZQRGJZSA-N 423.418 0.722 0 50 HCAA CCCS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CC(=O)N(C)C2=O)cc1F 225830215 HDXDHMULTSTWGH-GFCCVEGCSA-N 407.445 0.013 0 50 HCAA O=C(CN(Cc1ccco1)[C@H]1CS(=O)(=O)C[C@H]1O)NCCOc1ccccc1 230209944 XNFSITZVEPTFOV-ZWKOTPCHSA-N 408.476 0.435 0 50 HCAA CCC(=O)N[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3cnc4nc(C)[nH]n4c3=O)[C@H]2C1 534586335 GRDKNBLECJVQGW-SPKLELGKSA-N 402.455 0.404 0 50 HCAA Cc1ccc(C)c([C@@H](C)NC(=O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 1506426728 JXHGAEILTWMFSE-GOSISDBHSA-N 424.567 0.675 0 50 HCAA Cc1cc2[nH]c(CN3C[C@@H]4CN(C(=O)c5cnsc5)C[C@@]4(CO)C3)cc(=O)n2n1 1772815267 OAVUVAUMHITNAQ-AUUYWEPGSA-N 414.491 0.354 0 50 HCAA COc1ccccc1CN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 230018753 KFVSZFOJGLIEBA-VNLCNXFJSA-N 421.453 0.997 0 50 HCAA biogenic OC[C@@H]1O[C@@H](Oc2cc(/C=C/c3cc(O)cc(O)c3)ccc2O)[C@@H](O)[C@H](O)[C@H]1O 1772588272 UMGCIIXWEFTPOC-MPASBQBUSA-N 406.387 0.153 0 50 HCAA COc1ccc([C@H]2NC(=O)CO[C@@H]2C(=O)N2CCc3nc(C)[nH]c3C2)cc1OC 2100537116 JFNSSKROIRMDDA-MOPGFXCFSA-N 400.435 0.876 0 50 HCAA NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1 3114697 IDVLTNHLGZDZIP-IAGOWNOFSA-N 401.419 0.192 0 50 HCAA Cc1nc(CN(C)C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(CCc5ccncc5)C(=O)[C@H]24)O3)no1 77385178 HNUYMXNYBPQVBO-DKXUYOFUSA-N 409.446 0.756 0 50 HCAA COC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN([C@@H](C)C(=O)NC2CC2)CC1 140325119 OZMNKVZGXGSSFT-YJBOKZPZSA-N 402.495 0.765 0 50 HCAA Cc1nc(N(C)C)ncc1C(=O)NC[C@H]1CCCN(C(=O)C2=NNC(=O)CC2)C1 828250461 MTTQVTHGEFQCEQ-CYBMUJFWSA-N 401.471 0.085 0 50 HCAA CS(=O)(=O)N1C[C@H]2CN(C(=O)CCn3cnnn3)C[C@]2(CCc2ccccc2)C1 1772816625 XMUDHRZSIPTTSY-IEBWSBKVSA-N 418.523 0.416 0 50 HCAA CC(=O)N1C[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C[C@]2(CCC(=O)O)C1 1772819951 YLEGVYFIWWPOKM-KUHUBIRLSA-N 424.475 0.792 0 50 HCAA CO[C@H]1C[C@@H](C(=O)N2CCC(O)CC2)CC[C@@H]1NC(=O)c1ccc2nn[nH]c2c1 1857682107 IATIPCISHFTQEN-OWQGQXMQSA-N 401.467 0.855 0 50 HCAA CN=c1[nH]c(N2CCC(OC)(C(=O)N[C@H]3CCc4c[nH]nc4C3)CC2)ncc1F 1857697237 LLVHUIBBCSNIKA-ZDUSSCGKSA-N 403.462 0.462 0 50 HCAA Cn1c(=O)c2c(nc3n2CC(C24CC5CC(CC(C5)C2)C4)=NN3CCO)n(C)c1=O 4284932 GQAXLRYUMUNPLB-UHFFFAOYSA-N 412.494 0.818 0 50 HCAA biogenic,in-vitro Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)COc3ncccn3)CC2)n1 72437583 DNYZZKFACXXHGE-UHFFFAOYSA-N 412.498 0.054 0 50 HCAA CNC(=O)c1n[nH]c2c1CN(C(=O)N[C@@H]1CC(=O)N(c3ccc(F)cc3)C1)CC2 584888432 YLJPSBWKLQMHGT-GFCCVEGCSA-N 400.414 0.782 0 50 HCAA C[C@@H](O)CCCc1cn(C[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@H]23)nn1 1875358020 GNWODDAFJIPYOI-MNGYRCLDSA-N 421.454 0.362 0 50 HCAA O=C(CN1CCCC1=O)N[C@@]1(C(F)(F)F)NC(=O)N(c2ccc(F)cc2)C1=O 2872301 PKXCHXJJLKFJKE-OAHLLOKOSA-N 402.304 0.879 0 50 HCAA CC[C@@H]1[C@H](C(=O)N2CCOCC2)C[C@@H]2CN(C(=O)c3csc(C)n3)CC(=O)N21 1857707187 HTPZOYAILQHAQP-IIAWOOMASA-N 406.508 0.762 0 50 HCAA CCc1nnc(N2C[C@H](C(=O)N3CCCN(c4ncccn4)CC3)CC2=O)s1 1857712492 PKYMAGDNMIIFOZ-CYBMUJFWSA-N 401.496 0.982 0 50 HCAA Cn1cc([C@@H]2C[S@](=O)CCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cn1 170613269 XNSRWSYWEIGGQM-RKOGDMNLSA-N 423.520 0.105 0 50 HCAA O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1cnc2ccccc2c1=O 253401482 FRFXWNUEDSAECP-KRWDZBQOSA-N 405.414 0.654 0 50 HCAA biogenic COc1ccc(S(N)(=O)=O)cc1C(=O)N1CC[C@@]2(C(=O)O)CCCN(C)[C@@H]2C1 1704359598 UXIQLCSFIKJLNB-QAPCUYQASA-N 411.480 0.354 0 50 HCAA Cc1[nH]nc(CN2C[C@@H]3CN(C(=O)c4cccc5nnnn45)C[C@]3(CO)C2)c1Cl 1772814277 QVSDRPUQZJWADZ-XIKOKIGWSA-N 416.873 0.376 0 50 HCAA COCC(=O)N1CC(=O)N2[C@H](C[C@@H](C(=O)N[C@H]3CC[C@H](O)CC3)[C@H]2CC(C)C)C1 1857703529 UKIFQVZXNJWART-DUQPFJRNSA-N 409.527 0.527 0 50 HCAA Cc1cnc[nH]c1=NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325896019 OVSDQBYUBZLQPE-INIZCTEOSA-N 407.430 0.653 0 50 HCAA COCCO[C@@H]1C[C@H](CO)CN(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)C1 225571178 FUDYLPXVIQCJMO-LSDHHAIUSA-N 409.508 0.947 0 50 HCAA Cc1cc(C(=O)NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)n(C)n1 299791023 BXBNNKWPEFSPAT-GOSISDBHSA-N 403.527 0.808 0 50 HCAA NCCN1C[C@]23CC[C@H](O2)[C@H](C(=O)NCc2csc(-c4cnccn4)n2)[C@@H]3C1=O 827397960 IFLYRGFYHJPTSC-ZTENYAIWSA-N 414.491 0.181 0 50 HCAA CCC/C=C/[C@H](O)C(=O)N1C[C@H](NC(=O)c2cn(-c3cnn(C)c3)cn2)[C@H](F)C1 2325871977 CIFWOAYKUZUHDV-AWJUHJNGSA-N 404.446 0.602 0 50 HCAA Cc1ccnc(SCCn2c(N3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)n1 12647545 CFUHFCDXMYGROS-UHFFFAOYSA-N 401.496 0.925 0 50 HCAA NC(=O)COc1ccc(C=c2sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1 254568470 GPKINAIMLWYSHH-UHFFFAOYSA-N 420.450 0.514 0 50 HCAA CN(C)c1noc(CNS(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)n1 328596013 NQMKKKNWYIJNNA-UHFFFAOYSA-N 407.452 0.631 0 50 HCAA COc1cccc2c1OCC(CN1CCN(S(=O)(=O)N3CCOCC3)CC1)=C2 824801340 NCSLYNHVJWVSRZ-UHFFFAOYSA-N 409.508 0.666 0 50 HCAA CS(=O)(=O)c1ccc(-n2cc(CSCC(=O)N3CCC[C@@H]3C(=O)O)nn2)cc1 1875353748 FHYUJZLVLVTZMX-OAHLLOKOSA-N 424.504 0.980 0 50 HCAA C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3nc(-c4ccc(F)cc4)cs3)CN2C1=O 14534501 CEIYJEZTMLHECU-NWLDYVSISA-N 404.467 0.888 0 50 HCAA O=C(Cn1nnnc1CN1CCOCC1)N1CCN(C/C=C/c2ccccc2)CC1 23337777 CQSVENXRXQDHKD-QPJJXVBHSA-N 411.510 0.363 0 50 HCAA CN(Cc1ccncn1)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccncc4)C(=O)[C@@H]13)O2 77285698 JAUAHGYVWXQBHM-JYLXEMOASA-N 405.458 0.855 0 50 HCAA Cc1ccc(NC(=O)CN2C[C@H](C)[C@@H](N(C)C)C2)cc1S(=O)(=O)N1CCOCC1 222020581 GJMKQAMCYUTTAS-WMZOPIPTSA-N 424.567 0.836 0 50 HCAA CO[C@@H]1C[C@@H](c2nnc3cnccn23)N(C(=O)Cc2nc3nc(C)cc(C)n3n2)C1 1875256215 RBFBYFHTYNYYQT-KGLIPLIRSA-N 407.438 0.710 0 50 HCAA Cn1c(=O)c(CNC(=O)N2CCC[C@H](n3cnc(C(N)=O)n3)C2)cc2ccccc21 494369243 OKTABXSIAGXUNY-HNNXBMFYSA-N 409.450 0.776 0 50 HCAA CCCC(=O)N1CCc2ncc(CNC(=O)[C@@H]3CCc4nn(C)c(=O)n4C3)cc2C1 1875247039 WLPZFEJJTWQINS-OAHLLOKOSA-N 412.494 0.540 0 50 HCAA Cc1cc(C(=O)NC[C@@H](NC(=O)CSCC(N)=O)c2ccccc2)nnc1C 2325821860 HKTGBDNYZQZPDV-MRXNPFEDSA-N 401.492 0.899 0 50 HCAA CC(C)[C@H](CNC(=O)[C@]1(C)CCCCNC1=O)NC(=O)[C@@H]1CCC(=O)N1C(C)C 2325823939 JHSKELBZCPNCPE-CKJXQJPGSA-N 408.543 0.949 0 50 HCAA O=C1CC[C@@H](N2Cc3ccc(CNC(=O)O[C@@H]4COC5CC4C5)cc3C2=O)C(=O)N1 2325900762 INBCDNOKXOAJTJ-GMGZGELVSA-N 413.430 0.851 0 50 HCAA CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(Br)c(C)nn3C)[C@@H]2SC1 2758684 WJDVWXTYUAGLHQ-SDBXPKJASA-N 415.269 0.863 0 50 HCAA NC(=O)c1cccnc1N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 71575270 ZPJNOMPCBXSSLV-MRXNPFEDSA-N 401.511 0.720 0 50 HCAA CN1C(=O)[C@@H](CC(=O)NCC2CCN(c3cncc(N(C)C)n3)CC2)N(C)C1=O 1506412841 PBJJLWZOENAMPI-CQSZACIVSA-N 403.487 0.158 0 50 HCAA CCOCC(=O)N1C[C@@H]2CN(C(=O)CCc3c(C)nc(O)nc3C)C[C@@]2(CO)C1 1772810707 OQTWUKNCHPCOGJ-YWZLYKJASA-N 406.483 0.047 0 50 HCAA CCN(CC)S(=O)(=O)N1C[C@@H]2COC[C@]2(C(=O)NC2Cc3ccccc3C2)C1 1857693273 PIXNJCRESSZRET-YLJYHZDGSA-N 407.536 0.805 0 50 HCAA Cn1cncc1-c1cn(Cc2ccc(C(=O)N3CCN(CC(=O)O)CC3)cc2)nn1 1875326513 JUPYVRLJICWMKL-UHFFFAOYSA-N 409.450 0.569 0 50 HCAA C[C@]1(c2c(F)cccc2F)C[C@H]1NC(=O)C(=O)NC1CCN(S(C)(=O)=O)CC1 2325706456 KQOPXMNQBKXZHR-KDOFPFPSSA-N 415.462 0.651 0 50 HCAA O=C1CC[C@@H](N2Cc3cc(C(=O)N[C@H]4CCC[C@@H](C(=O)O)C4)ccc3C2=O)C(=O)N1 2325895888 LVPYTSVHWBJYGW-IVMMDQJWSA-N 413.430 0.821 0 50 HCAA COc1ccccc1N1CCN(C(=O)Cn2nnnc2CN2CCOCC2)[C@@H](C)C1 20599425 WWVZVRZOCDKRMS-INIZCTEOSA-N 415.498 0.251 0 50 HCAA CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)CC1 67621710 RHBJPXPOZMDNEF-MRXNPFEDSA-N 409.556 0.895 0 50 HCAA COc1ccccc1CCN1CCC[C@@H](CN(C)C(=O)CN2C(=O)CNC2=O)C1 95524604 FOHZBXTZMRDWOT-INIZCTEOSA-N 402.495 0.960 0 50 HCAA COc1ccccc1[C@@H]1CNCCN1S(=O)(=O)c1c(Br)nnn1C 225428178 ZWPCBLJNYJEPOF-NSHDSACASA-N 416.301 0.921 0 50 HCAA O=c1c(-c2ccc(F)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc12 245391844 DPTYENGYWSXKNL-KPACCLEDSA-N 418.373 0.778 0 50 HCAA CC[C@H](CNS(C)(=O)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1 1449789505 QSBRHTKCXIIGLY-OAGGEKHMSA-N 413.496 0.202 0 50 HCAA C[C@H]1[C@H](O)[C@@H](O)[C@H]2CNC[C@@H]2[C@H]1C(=O)NCC1(c2cccc(F)c2)CCOCC1 2356137231 UCYGDUBRSHRJLG-MZGCJMJGSA-N 406.498 0.813 0 50 HCAA Cc1nc2nc(C)c(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)c(=O)n2[nH]1 2356164652 BGAQDJMJWYNFKO-NSHDSACASA-N 404.452 0.828 0 50 HCAA Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2C[C@H](O)COc1ccccc1 8934486 DZRRXMLTYXTHGA-JTQLQIEISA-N 406.420 0.040 0 50 HCAA O=C(CCCn1nnnc1CN1CCOCC1)NCCN1CCCc2ccccc21 19787485 RDXSYRIVCZNNIJ-UHFFFAOYSA-N 413.526 0.855 0 50 HCAA CN(Cc1cnccn1)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccc(CCO)cc4)C(=O)[C@H]13)O2 77386105 WMMDDYUSUBRHLZ-MXBUBSDBSA-N 420.469 0.956 0 50 HCAA CC(=O)N1CCCN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5cccnc5)C(=O)[C@H]24)O3)CC1 77421331 MLQMYAMCMGXPKD-WEMPKCCASA-N 410.474 0.444 0 50 HCAA COC(=O)c1cn(-c2ccc(F)c(C(=O)N3CCN(C)CC3)c2)cc2c(=O)[nH]nc1-2 253399492 CZLHBGGAOYVLNB-UHFFFAOYSA-N 413.409 0.979 0 50 HCAA CN(C)[C@H]1CCCN(S(=O)(=O)CCOCCN2C(=O)c3ccccc3C2=O)C1 253431758 XKDUOGBRNDXLFF-HNNXBMFYSA-N 409.508 0.655 0 50 HCAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cnc(O)cn1 299792194 FAIOYGBRQQTKRH-MRXNPFEDSA-N 403.483 0.261 0 50 HCAA Cc1cc(C(F)(F)F)nc(N2CCN(C(=O)CC[C@@H]3NC(=O)NC3=O)CC2)n1 1506412618 ZSJUXORTXAXJQE-JTQLQIEISA-N 400.361 0.441 0 50 HCAA COCCNC(=O)[C@]12CCCCN1C[C@@H](NC(=O)c1cnc3ccnn3c1C)C2 1857682967 SLHLIMHGBSBBHR-MGPUTAFESA-N 400.483 0.527 0 50 HCAA CS(=O)(=O)CCN1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 1857691907 GHDUKLIDYAZENL-GOSISDBHSA-N 414.499 0.941 0 50 HCAA CN1CC[C@]2(C(=O)NCCCn3cccn3)CCCN(C(=O)c3cnn[nH]3)[C@H]2C1 1857695904 DKVGKXRTJOATOA-QFBILLFUSA-N 400.487 0.134 0 50 HCAA O=C1OCCN1CC(=O)N1CCO[C@@H](CN2CCC(O)CC2)[C@@H]1c1ccccc1 1857735697 GZWRRVYJYIFWKO-ICSRJNTNSA-N 403.479 0.864 0 50 HCAA O=C1CC[C@@H](C(=O)NCc2cnc3c(c2)CN(C(=O)CCc2cccnc2)CC3)N1 1875244527 NACWAASUJHWAGZ-IBGZPJMESA-N 407.474 0.889 0 50 HCAA Cn1cc(N2CCC[C@@H]2CNC(=O)C(=O)NC[C@H]2CCCN2c2cnn(C)c2)cn1 2325816848 DDWGMMUWDYLLMO-HZPDHXFCSA-N 414.514 0.024 0 50 HCAA NC(=O)NCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(C1CCOCC1)C[C@H]2O 2356163463 DZXWKAGELLAGGD-VGUOSERISA-N 402.495 0.026 0 50 HCAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCCn2cccn2)c1OC 11840909 ZEMZDVMHHGQLFY-MRXNPFEDSA-N 401.467 0.407 0 50 HCAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1cc(C(C)=O)n[nH]1)CC2 95517985 VOTSBFSJKMYITH-UHFFFAOYSA-N 400.439 0.498 0 50 HCAA CCCO[C@H]1C[C@@H](C(=O)N(C)CCO)CC[C@@H]1N=c1nn[nH]n1-c1ccccc1 1857693984 VYOVWXKYKUPJPL-SZMVWBNQSA-N 402.499 0.911 0 50 HCAA COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCc4ncnn4C3)CC2)cc1 1857717724 VMVVGQJKULILJH-CQSZACIVSA-N 405.480 0.382 0 50 HCAA CN1CCN(C(=O)[C@@H]2CCCN(C3CCN(C(=O)c4cnn(C)c4)CC3)C2)CC1 71776505 GXXOMUCJRIKNJQ-QGZVFWFLSA-N 402.543 0.511 0 50 HCAA NC(=O)[C@@H]1CCCN(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]2)C1 77518703 LEXAVLCXIXJSID-CQSZACIVSA-N 412.446 0.731 0 50 HCAA COCC(=O)N1CCC(Oc2ccccc2C(=O)NCc2cc(=O)[nH]cn2)CC1 95504165 HRSGRNYDQNRUKS-UHFFFAOYSA-N 400.435 0.716 0 50 HCAA COc1ccc(NC(=O)c2cccnc2N2CCN3CCNC(=O)[C@H]3C2)c(OC)c1 1704331178 PMSBVIVMNDOVCX-QGZVFWFLSA-N 411.462 0.972 0 50 HCAA Cn1[nH]c(C(=O)N2CCCCN[C@H](c3ccccc3)CC(=O)NCCC2)nc1=O 2356161972 RLQLSEONQGEJBA-INIZCTEOSA-N 400.483 0.572 0 50 HCAA C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 96927633 WCWSTNLSLKSJPK-LKFCYVNXSA-N 405.357 0.963 0 50 HCAA investigational 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HCAA in-vitro CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c(F)cccc3F)[C@H]2SC1 6745159 TUSHSGLDAAPNCX-MLGOLLRUSA-N 412.370 0.880 0 50 HCAA Cn1c(=O)c2c(nc(N3CCC(Cc4ccccc4)CC3)n2CC(=O)O)n(C)c1=O 11693966 FUGDKNJNSBXEGG-UHFFFAOYSA-N 411.462 0.977 0 50 HCAA O=C1NCCN(Cc2ccccc2)[C@@H]1CC(=O)N1CCN(C(=O)c2ccco2)CC1 14978124 WOPAFCVJRMVFPT-GOSISDBHSA-N 410.474 0.955 0 50 HCAA CCS(=O)(=O)c1ncc(CN2CCCN(c3ncccn3)CC2)n1CCOC 19791364 GACABOXHTJUBRJ-UHFFFAOYSA-N 408.528 0.825 0 50 HCAA CC(=O)N[C@@H](Cc1c[nH]c2c(C)cccc12)C(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O 1875351303 RFHUSSLISGVXOG-KKSFZXQISA-N 411.462 0.724 0 50 HCAA CN(C)CCNC(=O)CCCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 4562704 CGQAJVDZXUEBGO-UHFFFAOYSA-N 419.551 0.911 0 50 HCAA CCN1CCN(C[C@H](O)COc2cccc(CNCCN3CCCC3=O)c2)CC1 23359592 CICSUUXYYLNYKG-FQEVSTJZSA-N 404.555 0.776 0 50 HCAA CN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4F)CC3)ncn2)CC1 72441331 XKHHSIOGCMZNKN-UHFFFAOYSA-N 420.514 0.878 0 50 HCAA CC(C)Cc1noc([C@H]2CCCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)C2)n1 821483313 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20489657 IQXHEWFNQPACGG-UHFFFAOYSA-N 422.595 0.982 0 50 HCAA CC[C@H]1[C@@H](C(=O)N(C)CC)C[C@H]2CN(C(=O)c3nnc4n3CCCC4)CC(=O)N21 1857728797 DQPVDDCQQGZUDJ-KKUMJFAQSA-N 402.499 0.544 0 50 HCAA COC(CNC(=O)[C@@H]1CCCc2c[nH]nc21)CNC(=O)[C@@H]1CCCc2c[nH]nc21 2325733325 CSOBBZBPXCYHPM-HZPDHXFCSA-N 400.483 0.920 0 50 HCAA N[C@@H](CNC(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O)c1ccccc1 2325896123 RPCJZSZCRJYVGY-ZWKOTPCHSA-N 406.442 0.877 0 50 HCAA CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2Cl)CC1 19820919 HIGQCCAOCOLBNZ-QGZVFWFLSA-N 421.929 0.633 0 50 HCAA Cc1nccn1CCC(=O)N1CCN(Cc2cccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21 95510129 KTYIDRFAAFAFJE-MSOLQXFVSA-N 403.508 0.487 0 50 HCAA O=C(CCn1cnc2ccccc21)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 952965711 SWZHFJXUSWBTPU-UHFFFAOYSA-N 421.523 0.538 0 50 HCAA CC(=O)NCC(=O)N1C[C@@H]2CN(C(=O)CCc3ccccc3)C[C@]2(CN(C)C)C1 1772712841 RRFYYMQTIMFKOU-SIKLNZKXSA-N 400.523 0.604 0 50 HCAA COC1(CNC(=O)[C@H](O)c2ccc(F)cc2)CN(C(=O)[C@H](CO)c2ccccc2)C1 1875361720 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OPIFSICVWOWJMJ-LNNRFACYSA-N 408.632 0.763 0 50 HCAA in-vitro NC(=O)CCN1CCN(Cc2ccccc2OC[C@H](O)CN2CCCCC2)CC1 20917802 AIGRAIKRVLNVFL-HXUWFJFHSA-N 404.555 0.905 0 50 HCAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H]1CCN(C(C)C)C1)CC2 95512155 MQVZZRCNXJKOON-MRXNPFEDSA-N 403.527 0.989 0 50 HCAA Cc1cc(N2CCN(C(=O)CN3CCOc4ccccc4C3)CC2)n2ncnc2n1 952969967 QUUGNUHYYVMGLC-UHFFFAOYSA-N 407.478 0.976 0 50 HCAA CCC[C@]1(C(=O)O)CN(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC[C@H]1O 1704303001 GYKBFXBNOWRGBY-ZBFHGGJFSA-N 405.494 0.717 0 50 HCAA O=C(CCn1cnnn1)N1CCO[C@@H](CN2CCC(O)CC2)[C@@H]1c1ccccc1 1857718151 ARTGIEQKEQZGCT-ICSRJNTNSA-N 400.483 0.489 0 50 HCAA CC[C@]1(C(=O)N[C@@H]2CC[C@@H]3CN(C(=O)[C@@H]4CCC(=O)NC4)CC[C@@H]3C2)CCNC1=O 2325876440 VMTOMTSISLDCFI-VXSSCFTMSA-N 418.538 0.562 0 50 HCAA COC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C 708394 LTNYRMYSSVGRET-UHFFFAOYSA-N 417.447 0.488 0 50 HCAA O=C(CN1CCN(C(=O)N[C@H]2CCN(c3c(F)cccc3F)C2=O)CC1)NC1CC1 447112731 JDMMSQUERPCQRT-INIZCTEOSA-N 421.448 0.676 0 50 HCAA C[C@H]1CN(C(=O)NCc2ccnc(-n3cncn3)c2)CCN1c1nccn2cnnc12 1775997858 SWAJMGLMQPRYMN-AWEZNQCLSA-N 419.453 0.520 0 50 HCAA CN1CCC[C@@]2(C(=O)N3C[C@H]4COC[C@H]4C3)CCN(C(=O)Cc3cc[nH]n3)C[C@H]12 1857685024 ADDCZQNQJUGNSV-ONFYXGJMSA-N 401.511 0.370 0 50 HCAA COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)NC1=NC(=O)NC1=C(Cl)Cl 1857800446 DGNZFCZQRALYQY-SECBINFHSA-N 421.262 0.963 0 50 HCAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)CCC(=O)Nc1cccc(F)c1 1940197111 SHXXFTNQSONVBD-WFASDCNBSA-N 401.460 0.567 0 50 HCAA CC(C)OC[C@@H](O)Cn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 801699 RLQNHYWGURRZCV-HNNXBMFYSA-N 401.467 0.864 0 50 HCAA COc1cc(CNCCN2CCOC2=O)ccc1OC[C@@H](O)CN1CCOCC1 12581975 VMXGYAUMICOGDO-KRWDZBQOSA-N 409.483 0.309 0 50 HCAA O=C(O)c1cncc(NC[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)n1 299770707 MAICQPQRDXPFPT-INIZCTEOSA-N 403.483 0.936 0 50 HCAA NC(=O)[C@H]1C(=O)N(CCNc2ncccn2)[C@@]23CCOC[C@@H]2[C@H]1c1ccccc1O3 826828499 KDRMLBWKCDYIQX-RACNMONISA-N 409.446 0.741 0 50 HCAA biogenic C[C@@H]1CN(CC(C)(C)O)CCN1c1ncnc2c1ncn2C[C@H](CO)[C@H]1CCOC1 888097116 BEJUFLVIWGXVCY-IXDOHACOSA-N 418.542 0.753 0 50 HCAA COc1cccc2c1OCc1cn(nn1)[C@@H]1CNC[C@@H]1CC(=O)NCCN(C)C2=O 952857229 JTGFRYGFVCWXNQ-XJKSGUPXSA-N 414.466 0.218 0 50 HCAA CCN1C[C@H](CN(C)S(=O)(=O)c2ccc(NS(=O)(=O)N(C)C)cc2)CC1=O 952987164 RKRDJBHLSMQHAP-ZDUSSCGKSA-N 418.541 0.394 0 50 HCAA COCCN=c1[nH]c2cc(C(=O)N3C[C@@H]4OCCC(=O)N(C)[C@H]4C3)ccc2n1C 1857711244 PPWDIELXAITANN-IRXDYDNUSA-N 401.467 0.125 0 50 HCAA COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1 26977303 GHKWPHRULCFTBB-CZNQJBLBSA-N 408.403 0.244 0 50 HCAA biogenic,in-vitro CC(C)S(=O)(=O)N1CCN(C(=O)CC[C@@H]2N=C(O)N(c3ccccc3)C2=O)CC1 252498589 RFPKZACUYXBIDR-INIZCTEOSA-N 422.507 0.978 0 50 HCAA Cc1noc(C)c1CC(=O)N1CCCN(c2nccc(N3CC[C@H](O)C3)n2)CC1 1772811524 YGPFWXXGAYCRSF-INIZCTEOSA-N 400.483 0.934 0 50 HCAA Cc1cccc(CC(=O)N[C@@H]2C[C@@H](C(=O)NCCCc3nn[nH]n3)CC[C@H]2O)c1 1875246835 NXJSWCDUSOOVCU-GVDBMIGSSA-N 400.483 0.445 0 50 HCAA O=C(COc1ccc(-n2cnnn2)cc1)N1CC[C@H](O)[C@](CO)(Cc2ccccc2)C1 1529105239 ZMIKLXPWQKSEAV-RBBKRZOGSA-N 423.473 0.856 0 50 HCAA Cc1ncc(C(=O)N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)c(-c2ccccc2)n1 1616074065 SIPSHZTUXCDFMP-WBVHZDCISA-N 404.492 0.776 0 50 HCAA Cc1ccn2c(=O)cc(COC(=O)CNc3ccc(S(N)(=O)=O)cc3)nc2c1 1875255477 XITKHAKFLWSUGN-UHFFFAOYSA-N 402.432 0.806 0 50 HCAA NC(=O)c1cncc(N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)n1 2100544941 BWWZOUCXXSYKOZ-UHFFFAOYSA-N 411.466 0.392 0 50 HCAA Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3CCN2CCCC2)n(C)c1=O 10109019 CTWPFIIDRLYVCZ-UHFFFAOYSA-N 407.478 0.754 0 50 HCAA COc1ccccc1CN1C[C@H](C(=O)NCCSc2nnnn2C)CCC1=O 14976301 DZINQCPGOUASOZ-CQSZACIVSA-N 404.496 0.866 0 50 HCAA Cc1ncc(CC(=O)N2CCC(N3CCC[C@@H](C(=O)NC4CC4)C3)CC2)c(=O)[nH]1 71747372 HNMCHOFZNUKTNE-OAHLLOKOSA-N 401.511 0.602 0 50 HCAA CCN1CCN(CCCN2CC3(CCN(C(=O)[C@@H]4CCOC4)CC3)OC2=O)CC1 77407840 YCOWDORIDGMIFQ-GOSISDBHSA-N 408.543 0.864 0 50 HCAA Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H]3CCS(=O)(=O)C3)C2)s1 242100064 WECWHMHNKYVHSS-STQMWFEESA-N 406.551 0.761 0 50 HCAA CC(=O)NCC(=O)N1C[C@@H]2CN(C(=O)NCC3CCCCC3)C[C@]2(CN(C)C)C1 1772809235 PYCDGXBWUVIUGY-NQIIRXRSSA-N 407.559 0.734 0 50 HCAA O=C(C1CC1)N1CCCN(c2ncnc3c2ncn3C[C@H](CO)[C@@H]2CCOC2)CC1 1875269202 MJJYTELXRIJJJX-IAGOWNOFSA-N 414.510 0.920 0 50 HCAA CCOc1ccc(Cc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 38559899 KYDGWGYAUCJZDV-ADAARDCZSA-N 424.877 0.948 0 50 HCAA in-vitro CCNC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)N(C)C)cc2)C1 952970779 AYPXTEPBCTXKNG-GFCCVEGCSA-N 404.514 0.052 0 50 HCAA COc1cccc([C@@H]2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)C2)c1OC 952982863 MTOZFTNWEUIZBC-GFCCVEGCSA-N 409.464 0.279 0 50 HCAA O=C(O)c1n[nH]c2c1CN(C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1)CC2 1857671922 XDIXTVDTJYFKMD-MRXNPFEDSA-N 415.425 0.522 0 50 HCAA Cn1ncc2c1CCN(S(C)(=O)=O)[C@@H]2C(=O)Nc1cccc(Cn2cnnc2)c1 2325875862 DHWHTRBFKZQUME-KRWDZBQOSA-N 415.479 0.557 0 50 HCAA NCCCOCCCC(=O)Nc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 2325899132 PZIPRFAUAYTRCR-HNNXBMFYSA-N 416.434 0.172 0 50 HCAA CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)c2ccc(Cl)cc2)CC1 633313 NQVGQXOKNZAYON-UHFFFAOYSA-N 416.869 0.711 0 50 HCAA COc1ccc(CCN2C(=O)N[C@H](CCC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 206243747 CZEHYDXLYILRGS-GDBMZVCRSA-N 423.491 0.242 0 50 HCAA O=C(N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1ccc(-n2cnnn2)cc1 670462170 BGFMUGGFBMCEAK-STDCAVTESA-N 415.501 0.960 0 50 HCAA C[C@H](OCC(=O)NC1CC(NC(=O)CO[C@H](C)c2nccn2C)C1)c1nccn1C 2325729120 LYCNWRBDWJBHAZ-PJPHBNEVSA-N 418.498 0.772 0 50 HCAA Cn1cnnc1CN1C[C@@H](O)[C@]2(C1)[C@H](c1ccccc1)[C@H]2CNC(=O)c1ccon1 2356151497 KWAYBQZKZPXBPP-STQYRHOTSA-N 408.462 0.810 0 50 HCAA COC(=O)CCN1C[C@@H](OCc2ccncc2)CN(C(=O)[C@H]2CCOC2)CC1=O 14541198 PWKMVNHRABLNCS-DLBZAZTESA-N 405.451 0.237 0 50 HCAA O=C(c1cc(=O)[nH]c(O)n1)N1CCC(N2CCC[C@@H](C(=O)N3CCCC3)C2)CC1 71759530 UOAREGNDICMZTD-CQSZACIVSA-N 403.483 0.415 0 50 HCAA Cc1oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2c(=O)c1-c1ccccn1 238881817 BKBMEAXFAQNXMI-VHQPJYBDSA-N 415.398 0.342 0 50 HCAA CC(C)CN1CCO[C@H](CNC(=O)[C@H](CCO)NS(=O)(=O)c2ccccc2)C1 253422942 LGBOKVPVCPKOTP-AEFFLSMTSA-N 413.540 0.189 0 50 HCAA CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(Cc2cccnc2)CCCNC1=O 1704322591 JLVYWORBRRQCKL-VQIMIIECSA-N 403.527 0.829 0 50 HCAA COCC(=O)N[C@@]1(C)CC2(CCN(Cc3cccc4nonc34)CC2)OC[C@@H]1O 1772708992 HEZILTZAGDAGSN-LPHOPBHVSA-N 404.467 0.860 0 50 HCAA CS(=O)(=O)NCC(=O)N1CCC[C@@]2(CCc3c(O)nc(-c4cccnc4)nc32)C1 1857667685 KKYLWNKTRGYZDP-LJQANCHMSA-N 417.491 0.600 0 50 HCAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)[C@@H]1CCCO1)CCCNC2=O 1857711231 OYIIIJOTXSSLAQ-INIZCTEOSA-N 405.451 0.331 0 50 HCAA Cn1ccc(C(=O)N2C[C@@H](NC(=O)CCN3CCCC3=O)[C@H](c3cnn(C)c3)C2)c1 1875330660 XLJVNUGIVIYYOZ-ZWKOTPCHSA-N 412.494 0.496 0 50 HCAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCN1CCCC1=O)CC2 95527569 HYHIIZYSTXIXNU-UHFFFAOYSA-N 403.483 0.271 0 50 HCAA CC1(C)O[C@@H]2O[C@H](C(=O)NCC(=O)Nc3ccccc3O)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1 239309036 HDWQIXPIRUKBBB-LFRCEIEQSA-N 422.434 0.843 0 50 HCAA Cn1nnnc1[C@H]1CN(C(=O)CCCn2nnc(-c3ccc(F)cc3)n2)CCO1 2100556524 DOJBNDFNDWUWOB-CQSZACIVSA-N 401.406 0.383 0 50 HCAA Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1S(=O)(=O)N(CCO)CCO 15686069 MZTJWBDBHIAPTG-UHFFFAOYSA-N 422.459 0.921 0 50 HCAA Cc1cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1CCN1CCOCC1 20061985 GAHBKZVQQKWBID-UHFFFAOYSA-N 422.489 0.838 0 50 HCAA COc1cc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc(OC)c1OC 67630241 IBVQZQATZCUTRM-CQSZACIVSA-N 415.512 0.847 0 50 HCAA CC(C)[C@@H]1CN(C)CCN1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1 679428922 WLFMPULGOVUSRP-KRWDZBQOSA-N 424.571 0.967 0 50 HCAA CS(=O)(=O)N1C[C@@H]2CN(C(=O)CN3CCOCC3)C[C@@]2(CCc2ccccc2)C1 1772819025 NRXLRGKLZYZNGB-FPOVZHCZSA-N 421.563 0.671 0 50 HCAA COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2ccncn2)cc1OC 20535440 RDCGGERVMNNOMM-KRWDZBQOSA-N 413.478 0.843 0 50 HCAA COc1cc(CNC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc(OC)c1OC 67630239 IBVQZQATZCUTRM-AWEZNQCLSA-N 415.512 0.847 0 50 HCAA Cc1noc(C)c1-c1ccc(S(=O)(=O)N2CCN3C(=O)CNC(=O)[C@@H]3C2)s1 1506431534 NUHBKMGABHDSLE-NSHDSACASA-N 410.477 0.351 0 50 HCAA CCn1ncnc1CN1C[C@H]2CN(C(=O)c3cn(C)nc3C)C[C@@]2(CN(C)C)C1 1772807027 IBRNHOONRMKACY-OXJNMPFZSA-N 400.531 0.476 0 50 HCAA Cn1cc(S(=O)(=O)N2C[C@@H]3CN(Cc4ccc5c(c4)CCO5)C[C@@]3(CO)C2)cn1 1772807822 BIDMGHPOLASJQS-PXNSSMCTSA-N 418.519 0.470 0 50 HCAA O[C@H]1CCCN(C2CCN(c3nc4nonc4nc3N3CCSCC3)CC2)C1 12459086 GALXUNDJSUIZCY-AWEZNQCLSA-N 405.528 0.992 0 50 HCAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCCN2CCOCC2)c(F)c1 20452304 JEJCZWOTRWEVOE-LJQANCHMSA-N 422.501 0.363 0 50 HCAA CCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(=O)OCC 257347096 SCYVNOSZLUECAK-UHDSXZAQSA-N 419.427 0.679 0 50 HCAA O=c1ccc(S(=O)(=O)N2CCCCC2)cn1Cc1noc(N2CCOCC2)n1 1875355900 FZJDWVXLHNYWRR-UHFFFAOYSA-N 409.468 0.291 0 50 HCAA CC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2)C(=O)O 2325896920 KLUGPJHYGOPCGD-JJMVLAAESA-N 401.419 0.677 0 50 HCAA Cc1cccc(N2CCC(NC(=O)CCn3nnnc3CN3CCOCC3)CC2)c1 23130365 MGQLJZSRAONGQT-UHFFFAOYSA-N 413.526 0.989 0 50 HCAA Cc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCS(=O)(=O)CC3)[C@H]4C2=O)c1 77422176 AJXUZIRIXWNEKF-NYUBLWNDSA-N 416.499 0.534 0 50 HCAA CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nn[nH]c2C(N)=O)c1 253430758 NWFTWLWFUJXALN-UHFFFAOYSA-N 400.848 0.840 0 50 HCAA CNC(=O)c1ccc(=O)n(Cc2ccc(Cn3cc(C(=O)NC)ccc3=O)cc2)c1 920072419 LQKKSFNMALMTMY-UHFFFAOYSA-N 406.442 0.826 0 50 HCAA Cn1c(=O)oc2cc(S(=O)(=O)N(Cc3ccncc3)C[C@@H]3CCC(=O)N3)ccc21 952986057 JDQZGLMHELJNAV-AWEZNQCLSA-N 416.459 0.996 0 50 HCAA COc1ccc(CN2CCc3nnc(CNC(=O)[C@H]4CCC(=O)N4)n3CC2)cc1C 23128938 SWPSMNMELGKVBP-MRXNPFEDSA-N 412.494 0.548 0 50 HCAA COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3C[C@@H]5CN(C)C[C@@H]5C3)[C@H]4C2=O)c1 77285799 RTEDVGFVKIWDPH-BWPAGOFOSA-N 423.513 0.997 0 50 HCAA COc1ccc(C(=O)N[C@@H]2CS(=O)(=O)[C@H]3CN(Cc4[nH]cnc4C)C[C@@H]23)cc1 1857686553 BHZXDGKPTJQSQX-JQHSSLGASA-N 404.492 0.754 0 50 HCAA CNC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CN(C(=O)c2cccc3c2OCCN3)C[C@@H]1C 2325872885 QJGMTLLUTKVMJY-IAOVAPTHSA-N 415.494 0.871 0 50 HCAA O=C(O)[C@@H]1O[C@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@H](O)[C@H]1O 2389963 DHJFFLKPAYHPHU-DIACKHNESA-N 422.615 0.855 0 50 HCAA CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)C(=O)O)cccc12 3013802 HRBPBWKDJGGGCX-CQSZACIVSA-N 407.496 0.901 0 50 HCAA biogenic,in-vitro O=C(CNS(=O)(=O)c1cccs1)N1CCN(c2ncncc2Cl)CC1 170597697 KHYVYYGNRMVVCE-UHFFFAOYSA-N 401.901 0.819 0 50 HCAA Cc1oc(-c2ccccc2)nc1CC(=O)N1C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1857739763 RBTXGOGQEIPSEN-DOTOQJQBSA-N 407.492 0.903 0 50 HCAA Cc1nc(-c2coc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c2=O)cs1 1857797422 YMZWPDFMUSAKGR-XXQMMXQMSA-N 421.427 0.404 0 50 HCAA C[C@@H]1N(C(=O)CN2CCN(c3ncccn3)CC2)CCC[C@@]12CCCN(C)C2=O 1940195560 XFZUMKOGXDYUJA-UWJYYQICSA-N 400.527 0.848 0 50 HCAA CCn1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c(C(N)=O)n1 2732633 PNQGETQHXMSJOF-GFCCVEGCSA-N 423.499 0.083 0 50 HCAA 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O=C(Cn1nnnc1CN1CCOCC1)N1CCCN(Cc2cccs2)CC1 14964805 WCVXGSVXOJRCMK-UHFFFAOYSA-N 405.528 0.301 0 50 HCAA CCN(C)CCC(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1 216451491 JGVGNXWNWIGUST-LJQANCHMSA-N 407.603 0.805 0 50 HCAA O=C(COCC(=O)N[C@@]1(C(F)(F)F)CCOC1)N[C@@]1(C(F)(F)F)CCOC1 2325733068 AFVYDPNWXAXTLY-RYUDHWBXSA-N 408.295 0.678 0 50 HCAA C[C@H](CCNC(=O)[C@H](O)c1ccccc1Cl)NC(=O)Cc1cc(O)nc(O)n1 2325850047 KIRHMUNOXNSMSH-QLJPJBMISA-N 408.842 0.828 0 50 HCAA C[C@@H](O)[C@H](N)C(=O)N1CCc2cc(S(=O)(=O)NCc3cccs3)ccc2C1 77564712 FXMGIFXOURZLOE-PXAZEXFGSA-N 409.533 0.819 0 50 HCAA CN(Cc1cc(-c2cccs2)n[nH]1)C(=O)Cn1nnnc1CN1CCOCC1 95503870 MAOGPHLXTOQNFM-UHFFFAOYSA-N 402.484 0.616 0 50 HCAA CCc1ncc(S(=O)(=O)N2C[C@@H]3CN(C(=O)c4cc(C)oc4C)C[C@]3(CO)C2)[nH]1 1772809957 AZEFCXAPPZGQTE-IFXJQAMLSA-N 422.507 0.937 0 50 HCAA Cc1nonc1CN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1nn(C)c(=O)c2ccccc12 1857681477 KUSKKCPJOGITQG-HOTGVXAUSA-N 408.418 0.641 0 50 HCAA Cc1c(CNC(=O)[C@@]23CCCN(C)[C@H]2CN(S(=O)(=O)C2CC2)CC3)cnn1C 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406.387 0.153 0 50 HCAA COc1ccc(C(=O)N[C@H]2CC[C@H](C(=O)NCCCn3ccnc3)C[C@@H]2O)cn1 1857689516 GBNLPTASBLXFFZ-XIRDDKMYSA-N 401.467 0.753 0 50 HCAA NS(=O)(=O)N1CCN(C(=O)C[C@@H]2CCCN(c3nc4ncccc4o3)C2)CC1 1857719451 LJMOQPIMRKUSLE-ZDUSSCGKSA-N 408.484 0.177 0 50 HCAA O=C(C1CC1)N1CCCN(c2ncnc3c2ncn3C[C@@H](CO)[C@H]2CCOC2)CC1 1875269203 MJJYTELXRIJJJX-IRXDYDNUSA-N 414.510 0.920 0 50 HCAA O=C([C@@H]1CCCc2nn[nH]c21)N1CC[C@]2(CCCN2C(=O)Cc2csnn2)C1 1875360415 HPHUAFSVYIQSFR-FZKQIMNGSA-N 401.496 0.912 0 50 HCAA Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](O)CO2 2356158902 DLBMFRFWBWAZNE-LPHOPBHVSA-N 403.483 0.567 0 50 HCAA Cc1ccccc1OC[C@@H](O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C 626031 ZPYHCUDKQWADED-NSHDSACASA-N 423.267 0.945 0 50 HCAA Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)NCCn3cc(Cl)cn3)C2)cnn1C 2732711 YSFKMFDHRLUECB-ZDUSSCGKSA-N 414.919 0.796 0 50 HCAA O=C(NCCNC1=NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N(c2ccccc2)C1 2813660 WUWFGJPLNFQMDB-CQSZACIVSA-N 412.471 0.894 0 50 HCAA Cn1c(=O)[nH]c(=O)c2c1nc(SCCC(=O)O)n2C[C@H](O)COc1ccccc1 3094615 LQDXURXJMYOIKJ-NSHDSACASA-N 420.447 0.430 0 50 HCAA COc1ccc(CCN2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(C(=O)O)[C@@H]42)cc1OC 247867274 BGTZBWJPVIPYKC-PYFDZZTRSA-N 414.414 0.953 0 50 HCAA CC[C@@H]1CCCN1C(=O)C(=O)N1CCc2nnc(N3C[C@@H]4CN(C)C[C@@H]4C3)cc2C1 952890780 ISJFPUFSOYGXLG-FGTMMUONSA-N 412.538 0.760 0 50 HCAA Cc1noc(C)c1-c1ccc(S(=O)(=O)N[C@@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)s1 1506421301 FDDGRFXMVHPWHP-NEPJUHHUSA-N 424.504 0.740 0 50 HCAA CCc1nnc(N2C[C@H](C(=O)N3CCC4(CC3)CN(C)C(=O)CO4)CC2=O)s1 1857724040 JFRIJGMOCDEHIT-GFCCVEGCSA-N 407.496 0.303 0 50 HCAA CCCn1nc(CC(=O)NC)nc1[C@H]1OCC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 2100555956 ABPMMKFFQPEUJS-MOPGFXCFSA-N 417.466 0.923 0 50 HCAA COc1cccc(CN2C[C@H](OCC3CC3)CN(C(=O)Cn3cnnn3)CC2=O)c1 14534561 MCFQUYLSVDMFSG-SFHVURJKSA-N 414.466 0.348 0 50 HCAA O=c1cc(CN2C[C@@H]3CN(Cc4cnc[nH]4)C[C@]3(CO)C2)nc2ccc(Cl)cn12 1772818937 BOKARYYDIIBSOI-VLIAUNLRSA-N 414.897 0.997 0 50 HCAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)[C@@H]1CCOC1)CCCNC2=O 1857709106 FTVLKNMRBSQCIY-CQSZACIVSA-N 405.451 0.189 0 50 HCAA C[C@@H]1C[S@](=O)C[C@H](C(=O)O)N1C(=O)c1cc(Br)cnc1N(C)C 1875356560 QLOZOQLQLHIMOG-JFEVPUHPSA-N 404.286 0.956 0 50 HCAA C[C@@H](CC1CN(C(=O)CSc2nncs2)C1)NC(=O)[C@@H]1CSCC(=O)N1 2325822257 MVJYPWKRWVPZFB-ONGXEEELSA-N 415.566 0.215 0 50 HCAA O=C(Cn1nnnc1CN1CCCC1)N1CCN([C@H]2CCc3ccccc3C2)CC1 15062018 TWCIOWJPPSCITR-FQEVSTJZSA-N 409.538 0.971 0 50 HCAA CC(C)Cc1noc([C@@H]2CCCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)C2)n1 821483312 DDLHOBWJXXTSAZ-GFCCVEGCSA-N 411.484 0.234 0 50 HCAA CC[C@@H]1[C@H](C(=O)NCc2nonc2C)C[C@@H]2CN(Cc3nccn3C)CC(=O)N21 1857685902 ZJPGSEAFDPCUAR-IIAWOOMASA-N 401.471 0.239 0 50 HCAA CC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)COc3ccccc3C(N)=O)CC(=O)N21 1857730406 RLMARGUIFYOZPA-QEJZJMRPSA-N 403.435 0.175 0 50 HCAA COc1ccc([C@@H]2[C@@H](C(=O)NCCc3nc(=N)[nH][nH]3)OCC(=O)N2C2CC2)cc1 2356153203 WOLKMHXHECGCME-SJORKVTESA-N 400.439 0.016 0 50 HCAA NC(=O)[C@@H]1C(=O)N(CCNc2ncccn2)[C@@]23CCOC[C@@H]2[C@H]1c1ccccc1O3 826828500 KDRMLBWKCDYIQX-VGKBRBPRSA-N 409.446 0.741 0 50 HCAA biogenic CN(C)C[C@]12CN(C(=O)c3cnccn3)C[C@@H]1CN(C(=O)c1nn(C)cc1Cl)C2 1772707655 WIHRUZDSDVXCFV-BFUOFWGJSA-N 417.901 0.640 0 50 HCAA CCOc1ncccc1C(=O)N[C@H]1CC[C@H](C(=O)NCCc2cc[nH]n2)C[C@@H]1O 1875244236 FWHYWUQFQZLTEV-JQFCIGGWSA-N 401.467 0.822 0 50 HCAA O=C1[C@H]2CN(Cc3nc(-c4ccc(F)cc4)cs3)CCN2C(=O)[C@@H]2C[C@@H](O)CN12 14748795 VPVJPVRUXJUJJL-HYVNUMGLSA-N 416.478 0.937 0 50 HCAA CC(C)CN1CCN(C(=O)CCCn2nnnc2CN2CCOCC2)[C@@H](C)C1=O 19301141 QDWVFGUNIPTCBG-INIZCTEOSA-N 407.519 0.001 0 50 HCAA C[C@H](C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1)n1cnc2ccccc21 30694687 SVGCZZDRWJLEQT-MRXNPFEDSA-N 420.539 0.234 0 50 HCAA COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCN(C)C(=O)C3)[C@@H]4C2=O)c1 77288177 HBEHLMXDCPXEAA-VGYLUTEMSA-N 411.458 0.278 0 50 HCAA O=c1oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(Cl)cc2c2c1CCCC2 252694516 LSGJJYGZIDASIJ-OYNZLANYSA-N 412.822 0.504 0 50 HCAA CCn1nncc1CNS(=O)(=O)c1ccc(NS(=O)(=O)CC)cc1OC 1464132480 LMGQMOVWHJBDOD-UHFFFAOYSA-N 403.486 0.547 0 50 HCAA CC(C)(NC(=O)c1cccs1)C(=O)N1C[C@H]2CN(Cc3ncc[nH]3)C[C@@]2(CO)C1 1772818941 BOYOOMVZRBQNSJ-VLIAUNLRSA-N 417.535 0.933 0 50 HCAA O=C(NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1ccc(CO)o1 1857666012 WDEHFPCKNIDMEH-SFHVURJKSA-N 405.495 0.851 0 50 HCAA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)nc2O)C[C@H]1O 1857712739 FPUCOIYDSMLTLJ-WMLDXEAASA-N 405.476 0.779 0 50 HCAA O=C(c1ccc(Cn2cnnn2)cc1)N1C[C@H](O)[C@]2(C1)[C@H](c1ccccc1)[C@H]2CO 1857734918 YVWWULMMDIXRQZ-XAPVIXHLSA-N 405.458 0.930 0 50 HCAA NC(=O)CCN1CCN(Cc2ccccc2OC[C@@H](O)CN2CCCCC2)CC1 20917794 AIGRAIKRVLNVFL-FQEVSTJZSA-N 404.555 0.905 0 50 HCAA CC(C)C[C@@H]1[C@H](C(=O)NCc2ccccn2)C[C@@H]2CN(S(C)(=O)=O)CC(=O)N21 1857685542 WYRRAFLWIVVZAY-BRWVUGGUSA-N 408.524 0.605 0 50 HCAA O=C1CCCN(C(=O)[C@@H]2CCOC2)CCCNC(=O)c2ncccc2OCCN1 1857706452 SHIYPWASZKGMPG-OAHLLOKOSA-N 404.467 0.355 0 50 HCAA Cn1cnc(S(=O)(=O)N2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)c1 71745469 IASMGTZBOPYKAR-INIZCTEOSA-N 409.556 0.908 0 50 HCAA COc1ccc(NC(=O)CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)c(OC)c1 169772593 PHVHMUWKTNRVIU-UHFFFAOYSA-N 411.436 0.142 0 50 HCAA CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)O 215687749 GDTBMDYAWNBXRQ-GHMZBOCLSA-N 405.521 0.256 0 50 HCAA CC[C@@H]1CN(c2ccc(C(=O)N3CCS(=O)(=O)CC3)cn2)CCN1C[C@H](C)O 225347046 RLARXJDAIGLZQA-DOTOQJQBSA-N 410.540 0.234 0 50 HCAA CN(C(=O)C[C@H]1CCCNC(=O)C1)C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnn(C)n1 1875362180 UOMMQWKLENYXMC-LSVZVQIISA-N 402.499 0.716 0 50 HCAA COc1cc(CNCCCN2CCCC2=O)ccc1OC[C@@H](O)CN1CCOCC1 11878541 FOYGDAFZTIVYPI-IBGZPJMESA-N 421.538 0.869 0 50 HCAA CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]12 169685341 WJAGJAHTEFRDQD-ODCFSMADSA-N 415.354 0.650 0 50 HCAA CN(C)CC(=O)N1CCC2(CCc3c2nc(N(C)C)[nH]c3=NC[C@@H]2CCOC2)CC1 1857684356 KUFAFDJXKIWXBU-INIZCTEOSA-N 416.570 0.781 0 50 HCAA Cn1c(=O)c2ccc(NS(=O)(=O)c3ccc(C(=O)O)c(F)c3)cc2n(C)c1=O 2325776069 FJUHHGUZZJOLMQ-UHFFFAOYSA-N 407.379 0.875 0 50 HCAA CCc1noc([C@H]2CC[C@H](NS(=O)(=O)c3cnc4nc(O)nc(O)c4c3)C2)n1 2325825974 KHNIHAZFIITQJU-IUCAKERBSA-N 406.424 0.996 0 50 HCAA O=C(CN1C(=O)CNC1=O)N1CC[C@@]2(CCCN(Cc3ccc(F)cc3)C2=O)C1 426387834 KCXLHFVXFKCSTF-FQEVSTJZSA-N 402.426 0.719 0 50 HCAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1ncccc1O 426477312 BMROFZXZVUWNTI-QGZVFWFLSA-N 402.495 0.866 0 50 HCAA Cc1noc2nc3c(c(C(=O)N4C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C4)c12)CCC3 1529168242 YJQKJDZGJJIAQT-FZMZJTMJSA-N 408.480 0.344 0 50 HCAA COc1cccc(S(=O)(=O)N2C[C@@H]3CN(Cc4cnc(N)nc4)C[C@]3(CO)C2)c1 1772816914 XIRVKNXNRWSOQU-HNAYVOBHSA-N 419.507 0.182 0 50 HCAA CCN1CC[C@@H]1CNC(=O)C(=O)N(C)[C@@H]1CCN(c2cc(OC)cc(OC)c2)C1=O 1776002852 IDDOEFFZPSTELE-RDTXWAMCSA-N 418.494 0.478 0 50 HCAA Cn1ccnc1[C@@]1(CNC(=O)c2cnc(OCc3ccccc3)cn2)NC(=O)NC1=O 1875328650 FCWSRRMFSCETCW-HXUWFJFHSA-N 421.417 0.254 0 50 HCAA CC(C)(C)[C@H](NC(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325895979 NYJANVGMZVKEMN-UKRRQHHQSA-N 401.419 0.677 0 50 HCAA COc1cc2c(cc1OC)CN(C(=O)Cn1nc(N3CCOCC3)ccc1=O)CC2 61718354 LDIYDZDQCNFVOY-UHFFFAOYSA-N 414.462 0.682 0 50 HCAA Cc1cc(CN(C)C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(CCN5CCCCC5)C(=O)[C@H]24)O3)n[nH]1 77319013 RPRIAWXLCKHWPC-WEMPKCCASA-N 413.522 0.944 0 50 HCAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H]1CCC(=O)N(C)C1)CC2 95498950 BCBHVSKYAWPFMM-AWEZNQCLSA-N 403.483 0.127 0 50 HCAA CNC(=O)c1cc(S(=O)(=O)N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)cs1 1704336661 INIWVMMJGUNZBM-CJNGLKHVSA-N 401.510 0.667 0 50 HCAA CN(C)S(=O)(=O)C[C@@H]1CN(CCC(=O)NCc2ccc(Cl)cc2)C[C@@H]1O 1704352571 WUHUZEMIYFULTE-HOCLYGCPSA-N 403.932 0.530 0 50 HCAA CCN1C[C@H](C(=O)N2CCC[C@H](NC(=O)c3cccc(C(N)=O)n3)C2)CCC1=O 2325864451 OZRHDBRUPHTJSX-KGLIPLIRSA-N 401.467 0.160 0 50 HCAA CCC[C@]1(C(=O)O)CCN(C(=O)c2cc(S(N)(=O)=O)ccc2OC)C[C@H]1O 1704356000 ADCPMDAPBFHIIR-PBHICJAKSA-N 400.453 0.421 0 50 HCAA 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HCAA O=C(N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C1CCC1)c1ccc(C(F)(F)F)nc1 1775982524 WNLUPEAWLVKJAJ-VXGBXAGGSA-N 405.398 0.912 0 50 HCAA CO[C@@H]1CC[C@H](C(=O)N[C@H]2CC[C@H](O)CC2)C[C@H]1NC(=O)CCCn1cncn1 1857688239 YNPJPEYIWYKGFB-NNPSNHGLSA-N 407.515 0.778 0 50 HCAA O=C(Cn1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1=O)NC[C@H](O)CO 77337864 UDUWEIZPQWLAMJ-INIZCTEOSA-N 402.838 0.824 0 50 HCAA Cc1nc(CN2C[C@H]3CN(C(=O)c4cc(C)n(C)n4)C[C@]3(CCC(=O)O)C2)no1 1772711795 GFCGLYNNHXVYBA-LIRRHRJNSA-N 402.455 0.859 0 50 HCAA C[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3cc(Cl)ccc3Cl)CN2C1=O 14741669 RVDQVVJYRQSBTN-MPZLTGKNSA-N 401.250 0.964 0 50 HCAA COc1cc(NC(=O)CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc(OC)c1 169779260 OAUPFUADBHDWHY-UHFFFAOYSA-N 411.436 0.142 0 50 HCAA Cn1cc([C@H]2C[S@](=O)CCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cn1 170613270 XNSRWSYWEIGGQM-CHAGWJKLSA-N 423.520 0.105 0 50 HCAA CN(C)C[C@]12CN(C(=O)CN3CCOC3=O)C[C@@H]1CN(c1noc(C3CC3)n1)C2 1772814324 SZZABECKOXARLK-AUUYWEPGSA-N 404.471 0.226 0 50 HCAA CC(C)C[C@@H]1[C@H](C(=O)NCCc2cccs2)C[C@@H]2CN(C(=O)CO)CC(=O)N21 1857690493 KNGPZQIZJLZMSL-DJIMGWMZSA-N 407.536 0.873 0 50 HCAA N[C@H](Cc1nccc(O)n1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 1875345903 MHHVCPDNLMIHJO-MRXNPFEDSA-N 419.507 0.543 0 50 HCAA COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1 4763941 IMQROYWCRPSOCD-QZTJIDSGSA-N 416.430 0.880 0 50 HCAA Cc1ccc(Cn2c(N3CCC(C(N)=O)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 4818594 GGSOMKTWECNDHZ-UHFFFAOYSA-N 410.478 0.492 0 50 HCAA O=C(Nc1ccc(Oc2nn[nH]n2)cc1)C1CCN([C@H]2CCS(=O)(=O)C2)CC1 827758257 CPSLWJQWXSOWLV-AWEZNQCLSA-N 406.468 0.830 0 50 HCAA O=C(CCc1ccsc1)N1C[C@@H]2CN(C(=O)CN3CCOCC3)C[C@@]2(CO)C1 1772700385 DMWQIHSPFPGAOV-YLJYHZDGSA-N 407.536 0.292 0 50 HCAA CCOCC(=O)N1C[C@@H]2CN(S(=O)(=O)c3c(C)noc3C)C[C@@]2(CN(C)C)C1 1772807149 KNVUBHCXCMVVKX-CRAIPNDOSA-N 414.528 0.339 0 50 HCAA CN(C)S(=O)(=O)N1CCN(CC(=O)Nc2ccc(Br)cc2)CC1 36289477 JJGAKAJVAGWHPI-UHFFFAOYSA-N 405.318 0.812 0 50 HCAA O=C(Cn1nnnc1[C@H](c1ccccc1)N1CCOCC1)N1CCc2n[nH]cc2C1 827971536 OCRXVFDOHAXDAH-IBGZPJMESA-N 408.466 0.403 0 50 HCAA CO[C@H]1C[C@@H](CN(C)c2ncnc3c2ncn3C[C@@H](CO)[C@H]2CCOC2)N(C)C1 888097169 DBRDNBDDQKUPTA-QAETUUGQSA-N 404.515 0.627 0 50 HCAA C=CC(=O)NCC(=O)N1CCNC(=O)[C@@H]1c1ccc(I)cc1 1875303119 WUYBODVAWPWWSL-AWEZNQCLSA-N 413.215 0.593 0 50 HCAA NC(=O)c1cnn2c(C(=O)N[C@H]3C[C@@H]4CC[C@H](C3)N4C(=O)[C@H]3C[C@H]3F)ccnc12 2325872707 KKDCMDUQAQMFNX-BYNIDDHOSA-N 400.414 0.438 0 50 HCAA OC[C@H]1O[C@@H](Oc2cc(/C=C/c3cc(O)cc(O)c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O 26972732 UMGCIIXWEFTPOC-CUYWLFDKSA-N 406.387 0.153 0 50 HCAA biogenic CC(C)S(=O)(=O)N1CCN(C(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)CC1 888090011 WACVYUOCAIKYAZ-OAHLLOKOSA-N 408.480 0.010 0 50 HCAA CSc1nn2c(=O)cc(CN3CCC4(CC3)C(=O)N(C)C(=O)N4C)nc2s1 1529178861 RNBLPIYUKHDZJL-UHFFFAOYSA-N 408.509 0.731 0 50 HCAA CS(=O)(=O)NCCC(=O)N1CCCN(C(=O)c2cccc3ncccc23)CC1 1772705105 WBAZQHCQJDPZLV-UHFFFAOYSA-N 404.492 0.849 0 50 HCAA Cc1cc(C(F)(F)F)n(-c2nc(C(=O)N[C@@H]3CO[C@@H]4[C@H](O)CO[C@H]34)cs2)n1 1857667556 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0.879 0 50 HCAA COc1ccc(OC[C@@H](O)Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 630010 YLFRSJFRDQASRA-ZDUSSCGKSA-N 415.450 0.472 0 50 HCAA CC(C)S(=O)(=O)N1CCN(C(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)CC1 888089238 PWGNQSBGNSADAD-MRXNPFEDSA-N 422.507 0.400 0 50 HCAA CN1CCn2nc(-c3nc(CC(N)=O)nn3-c3cccc4cccnc34)cc2C1=O 1857681958 KGRXQNBTFOLUJL-UHFFFAOYSA-N 402.418 0.792 0 50 HCAA COC1(C(=O)N2CCS(=O)(=O)CC2)CCN(C(=O)Cc2ccccc2F)CC1 1857697455 AQEYTIPWDMTUQC-UHFFFAOYSA-N 412.483 0.633 0 50 HCAA CN(C)c1nc2c(c(N3CCC[C@](O)(CN4CCCNC(=O)C4)C3)n1)CCCC2 1857736526 KYYCFVWEEMWLEY-NRFANRHFSA-N 402.543 0.575 0 50 HCAA CC(=O)N[C@H](Cc1c[nH]c2c(C)cccc12)C(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O 1875351301 RFHUSSLISGVXOG-IERDGZPVSA-N 411.462 0.724 0 50 HCAA COCc1cc(CNC(=O)[C@H]2OCC(=O)N[C@@H]2c2ccc(OC)c(OC)c2)[nH]n1 1940194697 GZCGUPCYKXALJG-MSOLQXFVSA-N 404.423 0.446 0 50 HCAA COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCO[C@H](CO)[C@H]1c1ccccc1 1529119042 AXMGAGVJDGVLDI-QZTJIDSGSA-N 406.460 0.917 0 50 HCAA Cc1ccn(CC(=O)NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)n1 1857684926 KJYYRAIWLNFHSO-LJQANCHMSA-N 403.527 0.657 0 50 HCAA Cc1cc(C)n(CC(=O)N2C[C@@H]3OCCC(=O)N(Cc4ccccc4)[C@H]3C2)c(=O)n1 1857698843 KPGGFZDCMBAUMQ-OALUTQOASA-N 410.474 0.889 0 50 HCAA O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O 2004553 WZMQMKNCWDCCMT-UHFFFAOYSA-N 409.257 0.680 0 50 HCAA investigational COCC(=O)N1C[C@H]2CN(C(=O)c3nc4cc(C)ccn4c3F)C[C@@]2(C(=O)O)C1 1565526606 SNFMFCLEUNGQBK-BUXKBTBVSA-N 404.398 0.413 0 50 HCAA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2F)C[C@@H]1O 1615739481 IIROARNLHMDYTD-KOLCDFICSA-N 404.851 0.451 0 50 HCAA Cc1nsnc1C(=O)N1C[C@H]2CN(C(=O)c3n[nH]c4c3CCCC4)C[C@@]2(CO)C1 1772819227 HIYUYTJQFBTISQ-HXPMCKFVSA-N 416.507 0.655 0 50 HCAA Cc1cnc(C(=O)NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)cn1 1857707185 HREJRVUAOZXASE-GOSISDBHSA-N 401.511 0.864 0 50 HCAA O=C(NCCCOc1cccnc1)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1 19740567 UUXYHKRELZMKMN-GOSISDBHSA-N 404.511 0.928 0 50 HCAA O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)c1cnc2[nH]nnc2c1)c1cncnc1 1875360268 DDRJTIVGWDHZDQ-OAHLLOKOSA-N 422.449 0.584 0 50 HCAA CC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325896385 XLJBXDLCNXZBDG-JJMVLAAESA-N 401.419 0.677 0 50 HCAA Cc1nocc1S(=O)(=O)Nc1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2325897079 NYDKAIKEKHCXFU-CYBMUJFWSA-N 404.404 0.545 0 50 HCAA NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cnn(-c4ccccc4F)c3)CN2C1=O 14743681 QPKDNQCYBPQOHX-IEZWGBDMSA-N 414.485 0.698 0 50 HCAA O=C1[C@H]2CCCCN2C(=O)N1CCS(=O)(=O)N1CCN(c2ccccn2)CC1 170592482 SJMJCRUDKDOFQK-OAHLLOKOSA-N 407.496 0.350 0 50 HCAA C[C@H]1OCC[C@@]1(O)Cn1cnc2c(N3CC(=O)N(CC(F)(F)F)C3)ncnc21 888097212 DWMUOBXLRNTQGB-MEBBXXQBSA-N 400.361 0.535 0 50 HCAA Cc1nnn(C23C[C@H]4C[C@@H](CC(NC(=O)[C@@H]5CC(=O)N(CCN(C)C)C5)(C4)C2)C3)n1 952869563 VDDIPNUMOVTLGI-HMSXATMWSA-N 415.542 0.556 0 50 HCAA Nc1ncc(C(=O)N2CCC(N3CCN(CCO)CC3)CC2)c(-c2ccccc2)n1 1506422056 OHDLREDFISYTPS-UHFFFAOYSA-N 410.522 0.940 0 50 HCAA O=C(N[C@@H]1CS(=O)(=O)[C@H]2CN(Cc3cnc[nH]3)C[C@@H]12)c1ccc2nc[nH]c2c1 1857684052 XFRMPJOVAIWEQX-XKQJLSEDSA-N 400.464 0.313 0 50 HCAA CN1CCCN(CC(=O)N2C[C@@H]3OCCC(=O)N(Cc4ccccc4)[C@H]3C2)CC1 1857696880 PEWBQPWBSBFOKH-PMACEKPBSA-N 400.523 0.652 0 50 HCAA CCc1nc(C(=O)N2CCC3(CC(NC(=O)c4ccoc4CC(N)=O)C3)C2)n[nH]1 1875316835 IKUVBOJWNANWIO-UHFFFAOYSA-N 400.439 0.413 0 50 HCAA CCCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2)C(=O)O 2325896985 LTSUQPQDCPFDNN-HUUCEWRRSA-N 401.419 0.821 0 50 HCAA Cc1c(S(=O)(=O)N2CCN(C(=O)c3cc(C)n(C(F)F)n3)CC2)cnn1C 2733235 AOGPMLBTOJPGRG-UHFFFAOYSA-N 402.427 0.775 0 50 HCAA COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCc2cn[nH]c2)c(F)c1 15072162 AWSXUSQKOHQCQW-GOSISDBHSA-N 403.458 0.949 0 50 HCAA O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)ccc12 239309355 HKEAFJYKMMKDOR-WPPQQNPISA-N 416.382 0.386 0 50 HCAA biogenic,in-vitro OC[C@@H]1O[C@H](n2c(N3CC[C@H](c4ccccc4)C3)nc3c(O)ncnc32)[C@H](O)[C@H]1O 247794146 BQDSOBROADHSRZ-FZQIUNFVSA-N 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O=S(=O)(c1ccc(F)cc1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 38530760 PCIAFMWBZXLNLW-UHFFFAOYSA-N 407.471 0.963 0 50 HCAA CCC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCCn2ccnn2)C1 1857700592 JMOWYZARYNLYPS-LVCYWYKZSA-N 418.542 0.524 0 50 HCAA NCc1nc(C(=O)N2CCC3(CCc4c(O)nc(N5CCOCC5)nc43)CC2)co1 1857722898 SEJUEQBHZQWFPO-UHFFFAOYSA-N 414.466 0.586 0 50 HCAA C[C@@H]1C[C@@H](NC(=O)COCc2nccn2C)CN1C(=O)c1cnn(CCN(C)C)c1 2325829157 AWNLZLRDZOEXFC-NVXWUHKLSA-N 417.514 0.114 0 50 HCAA CCN1CCN(C[C@@H](O)COc2ccc(CN(C)CC(=O)OC)cc2OC)CC1 19607147 FPCCUNKCNJGVOP-GOSISDBHSA-N 409.527 0.677 0 50 HCAA CS[C@@H]1O[C@H]([C@@H]2[C@H](C)N2C(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 257358348 SWYPBEZSTAAHEL-YODHWGDESA-N 403.453 0.489 0 50 HCAA COCC[C@H](C)S(=O)(=O)N1CCc2nnc(N3C[C@@H]4CN(C)C[C@@H]4C3)cc2C1 952891208 XXJGFGIWMSKMMA-BHYGNILZSA-N 409.556 0.587 0 50 HCAA O=C(CCc1nc2c(O)nc(S)nc2nc1O)N[C@@H](Cc1ccccc1)C(=O)O 1875301042 AWUDUIXILQSTCN-NSHDSACASA-N 415.431 0.864 0 50 HCAA 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Cc1nc(C)n(Cc2cn(-c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)n1 1875355569 MYANOOKGPAUQBE-QGZVFWFLSA-N 420.433 0.285 0 50 HCAA C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccccc3C(F)(F)F)CN2C1=O 14752550 HKEKDYPTUDQQOK-PSJXJDHFSA-N 400.357 0.676 0 50 HCAA Cn1c(S)nc(O)c(C(c2ccncc2)c2c(O)nc(S)n(C)c2=O)c1=O 16213428 HQRDMYLXWLQOTJ-UHFFFAOYSA-N 405.461 0.438 0 50 HCAA CCN(C)CCC(=O)N1CCC(N2CCC[C@H](C(=O)N3CCN(C)CC3)C2)CC1 71755325 JGVGNXWNWIGUST-IBGZPJMESA-N 407.603 0.805 0 50 HCAA CCOC(=O)CNC(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)OC)[C@@H]2c2ccccc2)C1 1857724927 FOFIZZYOPWLIMD-MPGHIAIKSA-N 403.435 0.706 0 50 HCAA COc1ccc(CN(C(=O)Cc2cc(O)nc(O)n2)[C@H]2CCS(=O)(=O)C2)cc1 1875256773 LSNNVCYTDSISMF-AWEZNQCLSA-N 407.448 0.655 0 50 HCAA CCn1cc(-c2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)cn1 1875357114 ZYGATTQUNOMTHO-QGZVFWFLSA-N 405.418 0.912 0 50 HCAA CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC 26186622 XZAFZXJXZHRNAQ-STQMWFEESA-N 401.448 0.963 0 50 HCAA investigational CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)c1ccc3nc4n(c3c1)CCC4)C2 1875261439 NOHZJQITMIGBAL-UHFFFAOYSA-N 409.450 0.085 0 50 HCAA CN(C(=O)COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O)[C@@H]1CCCNC1 2325897105 ORRXTERYBHZVMI-CZUORRHYSA-N 414.462 0.037 0 50 HCAA CCC(=O)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)CC1 16577937 BMLBZPSKKIBUKT-UHFFFAOYSA-N 424.505 0.849 0 50 HCAA CCCN(C(=O)COC(=O)c1nnc(O)c2ccccc12)[C@H]1CCS(=O)(=O)C1 952961790 FAXNDUPCXCAPGE-LBPRGKRZSA-N 407.448 0.918 0 50 HCAA CC(=O)NCC(=O)N[C@]1(C)CCOC2(CCN(c3nc4ccccc4o3)CC2)[C@H]1O 1772706151 QENLMRXZXPAIOM-AZUAARDMSA-N 416.478 0.959 0 50 HCAA CCC(=O)N1CCO[C@@]2(C[C@@H]3CC[C@H](C2)N3C(=O)c2cc(-n3cnnn3)n[nH]2)C1 1857726789 CJTRNCHKDOGKJY-MCBXIFIFSA-N 400.443 0.160 0 50 HCAA O=C1CC[C@@H](C(=O)N2CCC(Cn3cccn3)CC2)CN1CCN1CCOCC1 20256607 APUFEZPKWDEKID-LJQANCHMSA-N 403.527 0.693 0 50 HCAA CC(C)CC(=O)N1CCC(NC(=O)[C@@](C)(O)CN2C(=O)NC3(CCCC3)C2=O)CC1 170610275 WDEHKLQXJLFLJH-FQEVSTJZSA-N 422.526 0.755 0 50 HCAA COC(=O)/C=C/C(=O)N1CCO[C@@H](C(=O)N2CCc3nc(C(C)C)ncc3C2)C1 1875378776 DOODTBGQFAFUDS-DWTRPJMMSA-N 402.451 0.441 0 50 HCAA Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(C(N)=O)CC1)n2Cc1ccccc1Cl 631643 XFTCDDKENQUXRQ-UHFFFAOYSA-N 416.869 0.827 0 50 HCAA CCc1noc(CN(CC)C(=O)[C@@H]2CCC(=O)N(CCCN3CCOCC3)C2)n1 20536408 WXRWBSRNIOZBOX-MRXNPFEDSA-N 407.515 0.941 0 50 HCAA Cc1cc(CN(C)C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(CCN5CCCCC5)C(=O)[C@@H]24)O3)n[nH]1 77319020 RPRIAWXLCKHWPC-VWNVYAMZSA-N 413.522 0.944 0 50 HCAA COCCN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(N[C@H]2[C@H](C)O)C(=O)Nc2c1ccc(Cl)c2C 245328645 VWQCWNKZTWRJSO-LSFQYNEPSA-N 407.854 0.396 0 50 HCAA Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@@H]2CC[C@H](C1)[C@H]2NC(=O)c1cccc(O)n1 1857693434 WOFSRGGSIYOTQC-YWVIFJGQSA-N 405.480 0.956 0 50 HCAA O=C1C[C@@]2(CCCN(c3ncnc4c3ncn4CC3(CO)CCOCC3)C2)CN1 1875269102 FJNVKDKLYPHAGH-FQEVSTJZSA-N 400.483 0.722 0 50 HCAA O=C1CS(=O)(=O)c2cc(NC(=O)C(=O)NC[C@@H]3CCC(F)(F)C3)ccc2N1 1875321869 YWKNMAHKZJSECY-SECBINFHSA-N 401.391 0.903 0 50 HCAA C[C@H]1[C@H](O)[C@@H](O)[C@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]2[C@H]1C(=O)NCCc1nccs1 2356158722 WXCFSFLWHRGMLE-OQQRLUJQSA-N 418.519 0.506 0 50 HCAA CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCCC3)cc2)CC1 65365212 ACIQNCPELPGUKA-UHFFFAOYSA-N 408.568 0.980 0 50 HCAA O=C(CCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)N1CCOCC1)NCc1cccnc1 170603271 LWTUWVHBVOOLFJ-QZTJIDSGSA-N 400.479 0.645 0 50 HCAA CC(C)CN1CCO[C@@H](CNC(=O)[C@H](CCO)NS(=O)(=O)c2ccccc2)C1 253422947 LGBOKVPVCPKOTP-WMZOPIPTSA-N 413.540 0.189 0 50 HCAA O=C(C[C@H]1NC(=O)N(Cc2ccco2)C1=O)N1CCN(CCc2ccncc2)CC1 409413298 JOQAYCQPYNAFAX-GOSISDBHSA-N 411.462 0.872 0 50 HCAA CC[C@@H]1[C@H](C(=O)NC2Cc3ccccc3C2)C[C@@H]2CN(S(C)(=O)=O)CC(=O)N21 1857685891 YYEUHJKDLYWWLZ-KZNAEPCWSA-N 405.520 0.541 0 50 HCAA NC(=O)NC1(C(=O)N[C@]2(CO)CCCN(C(=O)[C@H]3CCOC4(CCC4)C3)C2)CC1 2325861082 FESLLUINQYNRQL-KBXCAEBGSA-N 408.499 0.006 0 50 HCAA Cc1ccc(-n2cc(CN3CCN4C(=O)[C@H](CCCCN)NC(=O)[C@H]4C3)cn2)cc1 14741494 DCVHWNIFBKYDLT-VQTJNVASSA-N 410.522 0.821 0 50 HCAA COc1cccc(CN2CCN(C(C)=O)CC2)c1OC[C@@H](O)CN1CCOCC1 20535273 DWFAHYDABYWUAS-IBGZPJMESA-N 407.511 0.431 0 50 HCAA CCc1nccn1CC(=O)N1CCC2(CC1)c1[nH]cnc1CCN2C(=O)COC 95502775 BJYPCQCPQXPIFT-UHFFFAOYSA-N 400.483 0.718 0 50 HCAA COC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)N1CCOCC1 242047825 VQKAYQRTZGYIIV-CYBMUJFWSA-N 401.460 0.150 0 50 HCAA O=C(Cc1cccnc1)N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3cccnc3)C[C@@H]12 1857689485 QVGSSAJEGWWINV-BBWFWOEESA-N 400.460 0.073 0 50 HCAA CC(C)(C)OC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O 83253988 IYFQIVYGXSVHRQ-UHFFFAOYSA-N 401.456 0.710 0 50 HCAA in-vitro Cn1cnn(CC(=O)N2CC[C@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)c1=O 952893952 OWBTXPHYGXQVBH-INIZCTEOSA-N 423.355 0.759 0 50 HCAA COc1ccnc(C(=O)N2CCC[C@@]3(C(=O)N4CCOCC4)CCN(C)C[C@H]23)c1 1775980294 XRGWUKFYYONNSN-GHTZIAJQSA-N 402.495 0.876 0 50 HCAA O=C(CN1CCN2CCCC[C@H]2C1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 252476814 CBPHWPRKFQLNHX-SFHVURJKSA-N 424.542 0.829 0 50 HCAA Cc1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c(-c3ccccc3)cc(=O)oc12 254292149 RHTBSKLRGSELHW-HBFRDEGOSA-N 414.410 0.947 0 50 HCAA CSCC[C@H](C(=O)NCCN1CCOCC1)n1c(O)nc2ccccc2c1=O 888090251 NQRSINSUOQKYHS-MRXNPFEDSA-N 406.508 0.845 0 50 HCAA Cc1cc(N)n(CC(=O)NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)n1 1857672079 IQEVFXPDUFGOJJ-GOSISDBHSA-N 418.542 0.239 0 50 HCAA Cc1c[nH]ccc1=NCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)CCn1ccccc1=O 1857681298 HYAXDUOHCKVBLB-OALUTQOASA-N 409.490 0.678 0 50 HCAA COc1cccc(Cl)c1C(=O)N1CC[C@@H](NC(=O)CSCC(N)=O)[C@@H](O)C1 1875359781 PSXVXDKANKCSBN-NEPJUHHUSA-N 415.899 0.259 0 50 HCAA CN(C)c1nc2c(c(N3CCC(O)CC3)n1)CN(c1ncc3c(ncn3C)n1)CC2 2356150901 FDVRWZGCRCCYTR-UHFFFAOYSA-N 409.498 0.743 0 50 HCAA COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)CCn2ccnc2)c1OC 19810438 KAOWGTMVYWZUGA-QGZVFWFLSA-N 415.494 0.749 0 50 HCAA CCCCn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(C)cn23)n(C)c1=O 20683376 QOVWZRCNPPQUFQ-UHFFFAOYSA-N 402.499 0.980 0 50 HCAA 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CC(=O)N1CCC[C@@H](C(=O)N2CCCC[C@H](NC(=O)c3cccc(C(N)=O)n3)C2)C1 2325864707 XJRCRELJXRRNNQ-CVEARBPZSA-N 415.494 0.550 0 50 HCAA NCc1ccccc1CNC(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325895744 ILNHZTCQHQIZHW-SFHVURJKSA-N 406.442 0.836 0 50 HCAA CCn1cnnc1CCNC(=O)[C@H]1OCC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 2356147583 DBCZVKGOSQSQLJ-MSOLQXFVSA-N 403.439 0.230 0 50 HCAA O=C(CSc1nsc(SCC(=O)N2CCOCC2)n1)N1CCOCC1 2575770 LFJSMUBCQVBXMN-UHFFFAOYSA-N 404.539 0.440 0 50 HCAA CCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(=O)OCC 25630637 SCYVNOSZLUECAK-JSRQGNBESA-N 419.427 0.679 0 50 HCAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H](C)CN1CCCC1)CC2 95531626 GYFGOVZGOLICRE-MRXNPFEDSA-N 403.527 0.990 0 50 HCAA O=C(NCc1nc(-c2ccccn2)no1)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1 670434420 CATPHLVOSVWPGB-CQSZACIVSA-N 405.480 0.647 0 50 HCAA CCN(C[C@H](O)CNS(=O)(=O)O)C[C@@H](O)COc1ccc(C(C)(C)C)cc1 823074736 VMJOLRVENZAUNC-HZPDHXFCSA-N 404.529 0.799 0 50 HCAA 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COCCn1nnc([C@@H]2CN(C(=O)c3cccc(N4CCCC4=O)c3)CCO2)n1 1857734815 SNZHATZJIDZNRQ-INIZCTEOSA-N 400.439 0.660 0 50 HCAA Cc1nc(O)nc(O)c1S(=O)(=O)N1CCC[C@@](O)(Cc2nc(C(C)C)no2)C1 1875345865 LBWUTGOOUFVPJJ-MRXNPFEDSA-N 413.456 0.461 0 50 HCAA N[C@H](CNC(=O)c1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O)c1ccccc1 2325896120 RPCJZSZCRJYVGY-MSOLQXFVSA-N 406.442 0.877 0 50 HCAA CCCCn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(CC(N)=O)c(=O)n2C 12519009 RXPMZZQBCQBAMC-UHFFFAOYSA-N 401.471 0.493 0 50 HCAA C[C@H](C(=O)NC(N)=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1 252488648 IWDPABURHPQYBO-CYBMUJFWSA-N 405.480 0.515 0 50 HCAA Cc1nn(-c2ccccc2)c(C)c1[C@H]1COCCN1C(=O)c1cn(CC(N)=O)nn1 952888444 ZMOYSZOVHSIYLE-QGZVFWFLSA-N 409.450 0.780 0 50 HCAA COc1cc(N2CCS(=O)(=O)CC2)ccc1NC(=O)N1CC[C@H](NC(C)=O)C1 1310582349 ZZNKUPOAQNNUCG-AWEZNQCLSA-N 410.496 0.672 0 50 HCAA CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(Cc2ccccn2)CCCNC1=O 1704323196 ARBBJOPRQWLRRZ-VQIMIIECSA-N 403.527 0.829 0 50 HCAA O=C(c1cnn[nH]1)N1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 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HCAA O=C(CCc1cnccn1)N[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1-c1ncc[nH]1 1875246086 HXGWVZKITMWSEY-ZIAGYGMSSA-N 401.452 0.150 0 50 HCAA O=C(CN1CCCCCC1)NCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 2325896476 ZUQUKXIZCWBKME-GOSISDBHSA-N 412.490 0.940 0 50 HCAA C[C@@]1(NC(=O)COc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CCCNC1 2325896656 CUYQNOSNJFYKGU-QVKFZJNVSA-N 414.462 0.085 0 50 HCAA COC(=O)CNC(=O)c1cc(NCCO)cc(S(=O)(=O)Nc2ccccc2)c1 14745985 LBVSZYIMWUTIAQ-UHFFFAOYSA-N 407.448 0.794 0 50 HCAA O=C1CC[C@H](C(=O)NCc2nnc3n2CCN(Cc2c(F)ccc(F)c2F)CC3)N1 20109988 IHSDKFPYNCRCCC-CQSZACIVSA-N 422.411 0.649 0 50 HCAA CN(Cc1cnccn1)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(c4ccc(CCO)cc4)C(=O)[C@@H]13)O2 77386109 WMMDDYUSUBRHLZ-VAWZGJIGSA-N 420.469 0.956 0 50 HCAA Cc1nc(CNC(=O)[C@@]23CCCN(C(=O)c4cncn4C)[C@H]2CN(C)CC3)no1 1800411864 QAVJCYPKGUGXQI-HNAYVOBHSA-N 401.471 0.354 0 50 HCAA O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1857685439 JPRJHOZZQITJPO-DEPWHIHDSA-N 407.426 0.707 0 50 HCAA CC[C@@H]1[C@H](C(=O)N2CCCNC(=O)C2)C[C@@H]2CN(Cc3cscn3)CC(=O)N21 1857685757 SESRRIPOZJIRLU-BZUAXINKSA-N 405.524 0.303 0 50 HCAA COc1ccccc1CNC(=O)c1cnc2sc(N3CCOCC3)nn2c1=O 8603114 QIIUVUJKLFFANO-UHFFFAOYSA-N 401.448 0.926 0 50 HCAA CCC[C@H](N)C(=O)N1CCC2(CC1)CN(CCCN1CCN(CC)CC1)C(=O)O2 77301351 HEZCGWFMXQXOSI-SFHVURJKSA-N 409.575 0.955 0 50 HCAA CN(CCn1cccn1)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4ccncc4)C(=O)[C@H]13)O2 77323322 LQEHFMIOUBHRIW-WEMPKCCASA-N 407.474 0.761 0 50 HCAA OC[C@H]1O[C@@H](Oc2cc(O)ccc2/C=C/c2cc(O)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 140382763 UPUMEBJDZQEUFC-CUYWLFDKSA-N 406.387 0.153 0 50 HCAA biogenic,in-vitro COc1ncnc(N(C)C)c1NC(=O)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 225686783 PERDDFWQKYCPJS-UHFFFAOYSA-N 414.470 0.275 0 50 HCAA O=C([C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)N1CCO[C@H](c2ccc(F)cc2)C1 247345754 UKWIPGRBQPKDNX-PVAVHDDUSA-N 410.467 0.761 0 50 HCAA C[C@H](NC(=O)NC(=O)CN1CCN(C(=O)[C@H]2CCCO2)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 252444508 PHFHRIVCZTUTHN-KFGODFMUSA-N 406.527 0.960 0 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CO[C@H]1CN(C(=O)Cn2c(=O)oc3ccccc32)CC(=O)N(Cc2cccnc2)C1 14530551 ZPVOHNAMDHQYEJ-MRXNPFEDSA-N 410.430 0.876 0 50 HCAA O=C1[C@@H]2CSCN2C(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN12 14741142 LLUUJRZJKBJHBG-SJORKVTESA-N 401.467 0.939 0 50 HCAA CC(C)NC(=O)c1cn(CCN2CCN(S(=O)(=O)c3ccccc3F)CC2)nn1 15068705 ZWMTVDWBGITWKE-UHFFFAOYSA-N 424.502 0.562 0 50 HCAA C[C@H]1CN(c2ccc(NC(=O)NCCNS(=O)(=O)N(C)C)cc2F)C[C@H](C)O1 253425242 RIKNMZQFIDLCAN-STQMWFEESA-N 417.507 0.957 0 50 HCAA C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C(=O)O)[C@@]1(O)CC[C@H]2C(=O)C(=O)O 257349763 QXULIUSDVKBGPW-UZEUHUMJSA-N 410.463 0.954 0 50 HCAA CN(C)C[C@]12CN(C(=O)c3cnccn3)C[C@H]1CN(C(=O)c1nn(C)cc1Cl)C2 1772707659 WIHRUZDSDVXCFV-ORAYPTAESA-N 417.901 0.640 0 50 HCAA CC(=O)N1C[C@@H]2CN(c3ncc(F)c(N4CCOCC4)n3)C[C@]2(CCC(=O)O)C1 1772804561 RBKBEWCXKHMZDU-KUHUBIRLSA-N 407.446 0.602 0 50 HCAA O=C(Cc1ccc(CO)cc1)N[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)CN1CCOC1=O)C2 1857686007 DPMGEIVDKXLJON-YRWFTTLQSA-N 401.463 0.527 0 50 HCAA O=C(NC1(CNC(=O)[C@H]2CC[C@@]3(CCOC3)O2)CC1)c1cccc(C2(O)COC2)c1 2325828788 RFALWRYTDVEIFX-UTKZUKDTSA-N 416.474 0.621 0 50 HCAA CSc1ccc(CN2CCc3nnc(CNC(=O)[C@@H]4CCC(=O)N4)n3CC2)cc1 15069641 CKOOVAVUVOQVHB-INIZCTEOSA-N 414.535 0.953 0 50 HCAA CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cccc(-n3cnnc3)c1)C2 95380591 HCNFZJVASHTKHB-WMLDXEAASA-N 404.496 0.610 0 50 HCAA COC(=O)c1cn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc2c(=O)[nH]nc1-2 253399157 CQDABIPQQMRQDV-UHFFFAOYSA-N 418.431 0.473 0 50 HCAA CC(=O)OC[C@@H]1O[C@H](OC(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253498816 XAQFMMJQMZESRB-ZOFXXKQRSA-N 404.412 0.885 0 50 HCAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3n(n2)C[C@@H](O)CNC3=O)CC1 426548885 VOPULAZOHJZVCY-AWEZNQCLSA-N 403.870 0.912 0 50 HCAA CC1=NC(=O)C2(CCN(C(=O)[C@]34COC[C@H]3CN(Cc3nccs3)C4)CC2)N1 1857690023 SCLXIRTYJSEHLF-RDTXWAMCSA-N 403.508 0.501 0 50 HCAA Cc1nc(S(=O)(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cn1C 2325896618 BIIRGNZBUMEAHN-CQSZACIVSA-N 417.447 0.290 0 50 HCAA C[C@H](O)[C@H]1NC(=O)[C@@H]2C[C@H](NCc3nc(-c4ccc(F)cc4)cs3)CN2C1=O 14747347 CEIYJEZTMLHECU-CDUAKIRFSA-N 404.467 0.888 0 50 HCAA CC1(C)COc2c(S(=O)(=O)NC[C@H]3CCC[C@H]3NS(C)(=O)=O)cnn2C1 1475100367 WHNNKXSPFJQBFL-VXGBXAGGSA-N 406.530 0.298 0 50 HCAA COc1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(OC)cc1Cl 851768 QGTMNAIMSSWQRN-UHFFFAOYSA-N 407.814 0.743 0 50 HCAA biogenic Cn1c(=O)c2c(nc(N3CCCNCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 6668050 DYGQLYLDEVFDDI-UHFFFAOYSA-N 402.886 0.935 0 50 HCAA CC1(C)Cc2nc(N3CCOCC3)ncc2[C@@H](NC(=O)c2cc(=O)[nH]c(=O)[nH]2)C1 91657205 JDVKUJBLHDTQFQ-ZDUSSCGKSA-N 400.439 0.133 0 50 HCAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H](C)N1CCCC1=O)CC2 95530325 UKFVKGPSXLFPCV-CQSZACIVSA-N 403.483 0.269 0 50 HCAA CC[C@H](CO)N1CCN(S(=O)(=O)c2cccc(NC(=O)c3cnccn3)c2)CC1 408521158 KCRYBGQQDNVZBY-MRXNPFEDSA-N 419.507 0.806 0 50 HCAA COc1ccc(Cc2nc([C@@H](C)N)n(CC(=O)N3CCC[C@H](N)C3)n2)cc1OC 1857683099 CDBDZQZZJSQGKL-HIFRSBDPSA-N 402.499 0.856 0 50 HCAA O=C(CCn1nnnc1CN1CCOCC1)NC[C@@H]1CCN(Cc2ccccc2)C1 23339878 PYFXQWQOLWXQJA-IBGZPJMESA-N 413.526 0.534 0 50 HCAA CCOC(=O)[C@@H]1CC[C@H](C(=O)OCC)N1C(=O)c1ccc(S(=O)(=O)NC)o1 225766443 DFKMIBUSRPZOEW-PHIMTYICSA-N 402.425 0.287 0 50 HCAA O=C(c1c[nH]c2cc(N3CCOCC3)c(F)cc2c1=O)N1CC[C@H](O)[C@H](CO)C1 1615964622 GWRVEQUVHWAKDT-SGTLLEGYSA-N 405.426 0.319 0 50 HCAA O=C(Cc1ccc2c(c1)OCO2)N1CCC[C@](O)(CN2CCS(=O)(=O)CC2)C1 1857731076 JSAQMSIOLKFIEK-IBGZPJMESA-N 410.492 0.042 0 50 HCAA C=CC(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3csc(C)n3)CC2)C1 2325889141 AWVRATWGFUSUQC-CQSZACIVSA-N 412.537 0.709 0 50 HCAA COc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCCCN1CCOCC1 11879185 PJVTXBMJWNITFB-GOSISDBHSA-N 404.511 0.224 0 50 HCAA COc1ccccc1CC(=O)N1CCc2nnc(CNC(=O)[C@@H]3CCOC3)n2CC1 14883963 WUJFZZQSXWNYPZ-MRXNPFEDSA-N 413.478 0.567 0 50 HCAA COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1NC[C@@H]1CCCO1 19821045 DQXMUFIOXDYABP-JJRVBVJISA-N 403.522 0.712 0 50 HCAA CNC(=O)c1cc(S(=O)(=O)NC[C@H](c2ccccn2)N2CCOCC2)cs1 670450938 ROXODZKVSIBHAI-OAHLLOKOSA-N 410.521 0.855 0 50 HCAA CC(=O)N[C@@]1(C)CC2(CCN(C(=O)c3cc4c(nc3O)CCC4)CC2)OC[C@@H]1O 1704310289 QWMNVPOUUFOTTE-PXNSSMCTSA-N 403.479 0.927 0 50 HCAA O=C(c1cc(-n2cnnn2)n[nH]1)N1CCN(c2nnc(C(F)(F)F)s2)CC1 1857681025 ZPXNBLXYVDPARJ-UHFFFAOYSA-N 400.350 0.218 0 50 HCAA COc1ccc(CN2[C@H]3CC[C@@H]2C[C@]2(C3)CN(C(=O)CNC(C)=O)CCO2)cn1 1857737923 JNCHPLICFQASGA-WGMWDUQUSA-N 402.495 0.951 0 50 HCAA Cn1cc(CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)cn1 14733724 DSTGZXOVPNOQLH-UHFFFAOYSA-N 424.505 0.747 0 50 HCAA Cc1nonc1C(=O)N1CCC[C@]2(CCc3c(O)nc(N4CCOCC4)nc32)C1 1857691696 WXOAPGOEPKCDMF-IBGZPJMESA-N 400.439 0.830 0 50 HCAA Nc1nccnc1C(=O)N[C@H]1COC2(C1)CN(C(=O)CCSc1ccccn1)C2 1875353351 PRGRMLNOVUTEHU-CYBMUJFWSA-N 414.491 0.736 0 50 HCAA COCCNC(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)Cn2c(C)cc(=O)c3ccccc32)C1 1940197462 RZWCNNVURXSMBN-ZSZQSSIHSA-N 401.463 0.328 0 50 HCAA O=C(CCn1nnnc1CN1CCOCC1)N1CCCN(C2CCCCC2)CC1 20539722 JUJDEQVRDMVTST-UHFFFAOYSA-N 405.547 0.762 0 50 HCAA Cc1ccccc1[C@]1(CC(=O)N2CCNC(=O)C2)CC(=O)N(Cc2ccncc2)C1=O 299769126 NDUTWTZRKAYIJG-QHCPKHFHSA-N 420.469 0.935 0 50 HCAA CN(C)S(=O)(=O)C[C@H]1CN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)C[C@@H]1O 1616081645 GHGREWPBDXMBCR-NEPJUHHUSA-N 423.461 0.784 0 50 HCAA COc1cccc(C(=O)N2CCC(C(=O)N(C)[C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1 1616117696 IATXSZULSSFLBU-IRXDYDNUSA-N 410.492 0.164 0 50 HCAA CCn1ncnc1CN1C[C@@H]2CN(Cc3nc(O)c4sccc4n3)C[C@]2(CO)C1 1775982760 DMIIFBYWNVFSFJ-ORAYPTAESA-N 415.523 0.935 0 50 HCAA O=C(Cn1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1=O)NC[C@@H](O)CO 77337868 UDUWEIZPQWLAMJ-MRXNPFEDSA-N 402.838 0.824 0 50 HCAA O=C(c1nc2c(s1)CCCC2)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 1506416142 ILEFYVWBTBDJQJ-UHFFFAOYSA-N 414.553 0.747 0 50 HCAA COc1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)[C@@H]3NC(=O)c2nc3ncccn3n2)cn1 1857687259 NGLMQGJZIJAPRJ-FOLVSLTJSA-N 407.434 0.809 0 50 HCAA O=C(N[C@@H]1[C@H]2C[C@@H]1N(C(=O)CN1C(=O)CCC1=O)C2)c1ncc(Cl)cc1Cl 1875322543 WEDITQUDKDNEBT-PEGZWESCSA-N 411.245 0.867 0 50 HCAA NC(=O)CNC(=O)c1n[nH]cc1NC(=O)c1ccc2ncc(Br)n2c1 2325840473 BLFBRLVNUFKKRV-UHFFFAOYSA-N 406.200 0.287 0 50 HCAA Cn1c(-c2nc(CC(N)=O)nn2[C@@H]2CCS(=O)(=O)C2)cnc1-c1ccccc1 2356150253 TTWCYGWMQFLEEN-CYBMUJFWSA-N 400.464 0.733 0 50 HCAA Nc1ccc(C(=O)N2CCC(N3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)cn1 71775622 XUHUUSFKQWODAH-KRWDZBQOSA-N 401.511 0.839 0 50 HCAA C[C@H](O)CCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCn1cccn1)CC2 77354581 TZLWEBOQIQQXJV-HNNXBMFYSA-N 406.508 0.907 0 50 HCAA Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCN(C)C(=O)C3)[C@@H]4C2=O)cc1C 77456731 AHNUCLMPDIJZLX-CLWLKPMESA-N 409.486 0.886 0 50 HCAA COC(=O)[C@@H](C)CNS(=O)(=O)C[C@H]1CN(C(=O)OCc2ccccc2)CCO1 240412896 FOQQPKPGDJXBFZ-GOEBONIOSA-N 414.480 0.753 0 50 HCAA COc1ccc(CN(C)C(=O)CN2CCN(S(=O)(=O)c3cc[nH]n3)CC2)cc1 253432872 PGSKFJMPRAXRNO-UHFFFAOYSA-N 407.496 0.383 0 50 HCAA COc1ccc(NC(=O)c2cccnc2N2CCN3CCNC(=O)[C@@H]3C2)c(OC)c1 1704331176 PMSBVIVMNDOVCX-KRWDZBQOSA-N 411.462 0.972 0 50 HCAA Cc1nnnn1CCC(=O)N1CCC[C@@]2(CCCN(CC(=O)N(C)C)C2=O)[C@@H]1C 1940198263 ZIWHEUDBGLESDD-LIRRHRJNSA-N 405.503 0.080 0 50 HCAA O=C(NCCc1nnc2n1CCN(Cc1ccc3c(c1)OCO3)CC2)[C@H]1CCCO1 20909580 JKYAQGPEELANDI-QGZVFWFLSA-N 413.478 0.903 0 50 HCAA NC(=O)C1(C(=O)N2CCC(N3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)CC1 82114458 VVIPOAQCRKEHNP-INIZCTEOSA-N 413.522 0.666 0 50 HCAA CN1C[C@]2(CCCN(C(=O)Cc3nc4nc5c(c(=O)n4[nH]3)CCCC5)C2)OC1=O 1506407645 TXZXDVXHTXRPKF-IBGZPJMESA-N 400.439 0.282 0 50 HCAA Cc1ncsc1CN1C[C@H]2CN(S(=O)(=O)c3cnn(C)c3C)C[C@]2(CO)C1 1772814208 NULSFSVZBAFRAI-YOEHRIQHSA-N 411.553 0.608 0 50 HCAA CN(C(=O)COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O)[C@@H]1CCCNC1 2325897104 ORRXTERYBHZVMI-CJNGLKHVSA-N 414.462 0.037 0 50 HCAA O=C1NCCN(Cc2cccs2)[C@@H]1CC(=O)N1CCN(c2cnccn2)CC1 11840316 MZCNDBWGLAFOHV-MRXNPFEDSA-N 400.508 0.577 0 50 HCAA C[C@@H](C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1)n1cnc2ccccc21 30694681 SVGCZZDRWJLEQT-INIZCTEOSA-N 420.539 0.234 0 50 HCAA O=S(=O)(c1cccc2c1OCCO2)N1C[C@@H]2CN(Cc3ncc[nH]3)C[C@]2(CO)C1 1772804605 RIJOBXUUOKFILW-IFXJQAMLSA-N 420.491 0.296 0 50 HCAA NC(=O)NCCCCC(=O)N1CCC[C@H](CCn2cc(CNC(N)=O)nn2)CC1 2325829540 MGJLLIMVFLFRGI-AWEZNQCLSA-N 408.507 0.304 0 50 HCAA COc1ccc(Cl)cc1NC(=O)N1C[C@H]2CN(C(=O)CNC(C)=O)C[C@@]2(CO)C1 1772814796 BMUGWHZLTKHXLF-YJYMSZOUSA-N 424.885 0.769 0 50 HCAA Cn1c(=O)c2c(nc(CN3CCOCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O 20026448 AFGQVRSBUODAPP-UHFFFAOYSA-N 403.870 0.968 0 50 HCAA COC(=O)[C@@H](C)CNS(=O)(=O)C[C@@H]1CN(C(=O)OCc2ccccc2)CCO1 240412897 FOQQPKPGDJXBFZ-HOCLYGCPSA-N 414.480 0.753 0 50 HCAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccc2c(c1)nc(O)n2[C@H]1CC[C@H](O)CC1 1857666982 KCKLBIRMUBKXEV-TWFPDJJNSA-N 403.435 0.475 0 50 HCAA CCS(=O)(=O)N1CCN(C(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)N)CC1 1857682946 SADKZZHWQHORAR-AWEZNQCLSA-N 406.512 0.459 0 50 HCAA CC(=O)N1CCC(C(=O)N2C[C@@H]3CCC[C@]3(CNC(=O)C[C@@H]3CCC(=O)N3)C2)CC1 1875330627 VYOLFYQONKZTGG-SPEDKVCISA-N 418.538 0.659 0 50 HCAA NC(=O)c1ccc(COc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325897623 AUGNFFBOPQLZIQ-MRXNPFEDSA-N 407.382 0.766 0 50 HCAA O=C(O)CNC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21 2556584 YUYBSGRVYRPYLB-UHFFFAOYSA-N 411.414 0.842 0 50 HCAA in-vitro O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(Cc2ccccc2)CC1 12912870 WOGDZPWQHDIFBI-KRWDZBQOSA-N 418.519 0.496 0 50 HCAA CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)c(S(N)(=O)=O)c2)CC1 1469415950 BDIKUPNNLFLHIX-UHFFFAOYSA-N 422.504 0.086 0 50 HCAA Cc1cccc(Nc2nc(N)nc(CN3C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C3)n2)c1 1615735806 GXRUHNNREFSZRU-HIFRSBDPSA-N 421.527 0.190 0 50 HCAA COc1cc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCC(CO)CC2)cc(OC)c1 11818217 HUVXJVYPMUHUKU-IBGZPJMESA-N 405.495 0.625 0 50 HCAA Cn1c(=O)oc2ccc(S(=O)(=O)N(Cc3ccncc3)C[C@@H]3CCC(=O)N3)cc21 952974345 QZTPKHYOOHQPOH-AWEZNQCLSA-N 416.459 0.996 0 50 HCAA O=C1CCN(C(=O)[C@H]2CC[C@@H](O)[C@H](NC(=O)COc3cccc(F)c3)C2)CCN1 1857690567 NPZPEFKTEJLQOP-IAOVAPTHSA-N 407.442 0.199 0 50 HCAA C[C@H]1CN(Cc2ccccc2NC(=O)NCCNS(=O)(=O)N(C)C)C[C@H](C)O1 253424911 MHUZNVZQTGQFJZ-GJZGRUSLSA-N 413.544 0.813 0 50 HCAA COCCN1C[C@@H](C(=O)N2CCN(c3nc(C)cc(C(F)(F)F)n3)CC2)CC1=O 952969125 PTAXAJWLVSYJES-ZDUSSCGKSA-N 415.416 0.947 0 50 HCAA O=C(c1ccc2c(c1)OCCO2)N1CCO[C@@]2(C[C@@H]3CC[C@H](C2)N3C(=O)CO)C1 1857673005 CPELTIJDNAKCTF-JIPZTSHUSA-N 402.447 0.815 0 50 HCAA NCCCCCCNC(=O)COc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O 2325899158 RFWNTWCDWFMEKF-KRWDZBQOSA-N 416.478 0.462 0 50 HCAA CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CNS(=O)(=O)c1cccs1)C2 95378302 RZZHRARAWDIDDF-QWHCGFSZSA-N 400.526 0.631 0 50 HCAA CCN1CCC[C@@H]1CNC(=O)C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 223219119 SQXSFDGUUQKPDC-HUUCEWRRSA-N 402.451 0.826 0 50 HCAA C[C@H](NC(=O)CS(=O)(=O)c1nnc(-c2cnccn2)n1C)[C@H]1C[C@H]2CC[C@H]1C2 225685042 LJQKHAVGIILVBZ-XDQVBPFNSA-N 404.496 0.987 0 50 HCAA Cc1cc(-c2cc(S(=O)(=O)N[C@@H]3C[C@H]4C(=O)N(C)CC(=O)N4C3)c(C)s2)n[nH]1 1506419979 PALWPGDAFNICNL-YPMHNXCESA-N 423.520 0.475 0 50 HCAA 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C[C@H](NC(=O)CCn1nnnc1CN1CCOCC1)c1cnn(-c2ccccc2)c1 19221134 WXDGASOOFDEZFQ-INIZCTEOSA-N 410.482 0.959 0 50 HCAA CCN(CC)C(=O)Cn1cc(C(=O)N2CCC([C@H](C)N3CCOCC3)CC2)nn1 20598967 SXFXBRFUZNXYHJ-INIZCTEOSA-N 406.531 0.719 0 50 HCAA C[C@H](NC(=O)CCc1nc2cc(S(=O)(=O)N3CCCC3)ccc2n1C)C(N)=O 77486602 IEXWWTCGLGUJTO-LBPRGKRZSA-N 407.496 0.280 0 50 HCAA Cc1noc(CC2CCN(C(=O)[C@H]3CNC[C@H](C(=O)N4CCOCC4)C3)CC2)n1 96161454 GWCOXYDYAXARFK-IAGOWNOFSA-N 405.499 0.244 0 50 HCAA Cc1nn(C)cc1CNC(=O)Cn1nnnc1[C@@H](c1ccccc1)N1CCOCC1 426683973 VCSFOYNQFQFOFF-LJQANCHMSA-N 410.482 0.453 0 50 HCAA COC[C@@H]1CCCN(S(=O)(=O)N2CCN(Cc3cccc(OC)c3)C(=O)C2)C1 1506403429 BEIRUKMEBPVATD-QGZVFWFLSA-N 411.524 0.943 0 50 HCAA Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccc(C(F)(F)F)nc2O)n(C)c1=O 1875256699 HJMQSSBOLNEQMF-UHFFFAOYSA-N 412.328 0.582 0 50 HCAA CCN1N=C(C(=O)NCC2CCC(CNC(=O)C3=NN(CC)C(=O)C3)CC2)CC1=O 2325739134 QBHFTUOQAVXUBR-UHFFFAOYSA-N 418.498 0.242 0 50 HCAA O=C(NCc1ccc(C(F)(F)F)cn1)[C@@H]1CC(=O)N(CCN2CCOCC2)C1 2325869991 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0.510 0 50 HCAA O=C(CCn1cnnc1)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857670713 XSBSLLNTEZRRSP-GOSISDBHSA-N 404.515 0.134 0 50 HCAA COc1ccccc1C(=O)N[C@@H]1CN(Cc2nc(O)c3cnn(C)c3n2)CC[C@@H]1O 1857700853 NBSLMXUYFQBKLZ-CABCVRRESA-N 412.450 0.443 0 50 HCAA O=C1CCN(c2ccccc2C(=O)N2CCC[C@]23CCCN(CCO)C3=O)C(=O)N1 2100482433 ZEUFWTCHIQOPMY-NRFANRHFSA-N 414.462 0.722 0 50 HCAA CNC(=O)CC[C@@H]1CCCCN1C(=O)CCNC(=O)c1ccc(-c2nn[nH]n2)cc1 2325724782 AGBFKEPBSRFZQY-INIZCTEOSA-N 413.482 0.894 0 50 HCAA COc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc2c(cc1Br)OCO2 9130716 WUUVMDNZJKMMHX-UHFFFAOYSA-N 423.223 0.982 0 50 HCAA CN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21 13552660 ITRDQACVHGZSPQ-MSUUIHNZSA-N 402.435 0.996 0 50 HCAA C[C@H](O)[C@H]1NC(=O)[C@H]2CN(Cc3ccc(CN4CCCCC4)s3)CCN2C1=O 14748633 WKDLRDSLQZFKMT-BMGDILEWSA-N 406.552 0.626 0 50 HCAA O=C(c1nc[nH]n1)N1CCN(C[C@]2(O)CCCN(CCc3ccccc3)C2=O)CC1 67673230 DRCDOOGKHOUUIP-OAQYLSRUSA-N 412.494 0.159 0 50 HCAA 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IBBJLWDSBFNZIP-OAQYLSRUSA-N 410.478 0.979 0 50 HCAA COc1ccccc1CN1CCC[C@H](CN(CCN(C)C)C(=O)Cn2cnnn2)C1 12022759 BEUYTIOLWAEOLA-SFHVURJKSA-N 415.542 0.984 0 50 HCAA Cc1nonc1C(=O)N1C[C@H]2CN(C(=O)c3cccnc3O)C[C@]2(CN(C)C)C1 1772706553 TZJFAMCXBXXYBF-BFUOFWGJSA-N 400.439 0.255 0 50 HCAA Cc1ccn(CCNC(=O)[C@]23COC[C@H]2CN(S(=O)(=O)CC2CCCC2)C3)n1 1857706934 BZRYFOYNWQCBGV-IEBWSBKVSA-N 410.540 0.776 0 50 HCAA O=C(CN1CCCC1=O)N1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 1857714835 ODMUZXZVROPDJK-UHFFFAOYSA-N 415.494 0.448 0 50 HCAA O=C(c1cn2c(n1)CCNCC2)N1CCN(c2nnc(C(F)(F)F)s2)CC1 1857737979 MDIPZLOIRKTNBO-UHFFFAOYSA-N 401.418 0.862 0 50 HCAA COc1cc2c(cc1CN1C[C@@H]3[C@H](CNS(C)(=O)=O)[C@H]4CC[C@]3(C1)O4)OCCO2 1875242481 VITCLYUSJQYVFC-QCBUCWTNSA-N 424.519 0.995 0 50 HCAA CCn1ccc(=NC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)[nH]1 2325886704 FQEWCHJYXQYEOY-OAHLLOKOSA-N 410.434 0.408 0 50 HCAA CC(=O)NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)=O)ccc1-2 2356979 XZZOFMVSWUTPPG-UHFFFAOYSA-N 422.440 0.548 0 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Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CCNC(=O)CC3)[C@@H]4C2=O)cc1C 77406815 NGJHCXTYKJXSNM-YPIYEQTHSA-N 409.486 0.934 0 50 HCAA CN(Cc1ccc2nsnc2c1)C(=O)[C@H]1[C@@H]2CC[C@@]3(CN(CCN)C(=O)[C@@H]13)O2 1506416274 ALQRYUNXHGKAMN-GGXPGOJBSA-N 401.492 0.614 0 50 HCAA Cn1c(=O)c2c(ncn2CCN2CCC([C@@H](O)c3cccs3)CC2)n(C)c1=O 1529158565 GJCCFSBZIUPGRV-MRXNPFEDSA-N 403.508 0.941 0 50 HCAA Cc1c(Cl)cccc1NC(=O)CC(=O)N1C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C1 1529180603 LVSMXYKVWOBWLI-WFASDCNBSA-N 417.915 0.688 0 50 HCAA CN1CCN([C@H]2CCCCN(S(=O)(=O)c3ccc(S(C)(=O)=O)nc3)C2)CC1 225459012 RPHYLXRRRSLNSN-HNNXBMFYSA-N 416.569 0.276 0 50 HCAA Cc1cnn(C)c1S(=O)(=O)Nc1ccc(NC(=O)CCN2C(=O)CNC2=O)cc1 241124173 JGCQZTHUFJQFTF-UHFFFAOYSA-N 420.451 0.410 0 50 HCAA COc1ccc(F)cc1[C@H](C(=O)O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 1506405069 BTNIMOKKCSKERC-MRXNPFEDSA-N 417.459 0.155 0 50 HCAA O=c1[nH]c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2[nH]c1=O 20137093 GEGWPQITPIJSMI-UHFFFAOYSA-N 400.460 0.723 0 50 HCAA CCc1nnc(CN(C)C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5cccnc5)C(=O)[C@H]24)O3)o1 77437406 HZRPJIUFICHUTF-NFQYFHPZSA-N 409.446 0.968 0 50 HCAA Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CC(n3cc(C(C)(C)O)nn3)C2)c1 170593250 SEPZFNLFAVLXJH-UHFFFAOYSA-N 421.523 0.874 0 50 HCAA CS(=O)(=O)C[C@@H](Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1)C1CC1 225411384 WNVKMMOKRQAGEZ-OAHLLOKOSA-N 402.542 0.398 0 50 HCAA O=C(COc1cccc(Cl)c1)N1C[C@H]2CN(C(=O)Cn3cccn3)C[C@]2(CO)C1 1772707776 YOEJJUFBZUAMRS-FOIQADDNSA-N 418.881 0.895 0 50 HCAA Cc1nc(CN2C[C@H]3CN(C(=O)c4cc(C)n(C)n4)C[C@@]3(CCC(=O)O)C2)no1 1772711632 GFCGLYNNHXVYBA-IFXJQAMLSA-N 402.455 0.859 0 50 HCAA O=C(Cc1cccc(F)c1F)N1C[C@@H]2CN(C(=O)Cn3cccn3)C[C@]2(CO)C1 1772712869 SMONHMKMNMOKPP-QRWLVFNGSA-N 404.417 0.683 0 50 HCAA OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O 3861793 OPIFSICVWOWJMJ-AEOCFKNESA-N 408.632 0.763 0 50 HCAA in-vitro COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1cnn(C)c1C)CC2 14744509 MKJVBAXUGYDUQC-UHFFFAOYSA-N 407.471 0.147 0 50 HCAA O=C(CC[C@H]1NC(=O)N(CCc2cccc(F)c2)C1=O)N[C@@H]1CCS(=O)(=O)C1 206240640 LDUICSVXRRAMPR-HUUCEWRRSA-N 411.455 0.372 0 50 HCAA COc1ccnc(C(=O)NC[C@@H]2CCn3ncc(C(=O)N4CCN(C)CC4)c3C2)c1 328603973 HXXKZGJARQACEC-OAHLLOKOSA-N 412.494 0.667 0 50 HCAA CC(=O)OC[C@@H]1O[C@@H](SC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 39945887 CFAJEDWNNGFOQV-GVRJEKJASA-N 406.409 0.349 0 50 HCAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCn1nccc1C)CC2 95529973 BGQHYLLOHUEEEI-UHFFFAOYSA-N 400.483 0.854 0 50 HCAA CCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4cc(C)on4)c2=O)CCCC3)no1 169763936 INUFKWAPORHEME-UHFFFAOYSA-N 400.395 0.894 0 50 HCAA Cc1cc(-c2nn(C)c(Cl)c2CN2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)no1 1529178830 QGOMFWKVQDMYBO-FZMZJTMJSA-N 417.919 0.721 0 50 HCAA COCC(=O)N1C[C@@H]2CN(CC(=O)N3CCCc4cc(C)ccc43)C[C@@]2(CO)C1 1772702253 AWWBEFKFLFMCDJ-AVRDEDQJSA-N 401.507 0.673 0 50 HCAA COc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)[C@@H](N)CO)C3)[C@@H]3CCCC(=O)N23)c1 2356159434 AGUXZINNHFMWRT-JVJLKXRTSA-N 401.507 0.785 0 50 HCAA O=C(O)COc1ccccc1/C=N/NC1=c2cc(Br)ccc2=NC1=O 34255546 BCCWKYPKGVKFFW-UFWORHAWSA-N 402.204 0.804 0 50 HCAA O=C1CO[C@H](CNS(=O)(=O)c2cn[nH]c2)CN1CC1CCN(CC2CC2)CC1 299775687 GZKWFYAKNUMQPF-MRXNPFEDSA-N 411.528 0.037 0 50 HCAA CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)O1 775577560 PMGKRMCZODTSPE-VSZNYVQBSA-N 419.478 0.510 0 50 HCAA CN1CC(=O)Nc2cc(C(=O)Nc3cccc(NC(=O)NCCC(N)=O)c3)cnc21 2325862874 LVZWHMKTZLKXAB-UHFFFAOYSA-N 411.422 0.719 0 50 HCAA O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 49109597 GPGFGFUBECSNTG-SFTVRKLSSA-N 418.398 0.277 0 50 HCAA CN1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)c4cnccn4)CC3)C2)CC1 71749160 YQFGGLLTWXQFAZ-KRWDZBQOSA-N 400.527 0.567 0 50 HCAA COCCNC(=O)c1cccc(NC(=O)CN2CCN(c3ncccn3)CC2)c1C 952986827 LAJAUWVSJASVTI-UHFFFAOYSA-N 412.494 0.922 0 50 HCAA O=C(c1cncc(N2CCCN(S(=O)(=O)N3CCCCC3)CC2)n1)N1CCCC1 1529110301 LQQIQBXTBDMGBN-UHFFFAOYSA-N 422.555 0.955 0 50 HCAA CCCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)c3nc4ncccn4n3)CC2)[C@H]1O 1704303076 DRZCIOSRZVBXQV-PKOBYXMFSA-N 416.482 0.555 0 50 HCAA CCS(=O)(=O)NC[C@@H](C)N1CCCN(C(=O)C2CCN(C(C)=O)CC2)CC1 1775982645 BYBQEAAPEKJKGG-OAHLLOKOSA-N 402.561 0.107 0 50 HCAA CN(C)S(=O)(=O)N1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 1857673461 JDMAMNQNLBUJOU-QGZVFWFLSA-N 415.487 0.703 0 50 HCAA COc1ccc(Cc2nc([C@@H](C)N)n(CC(=O)N3CCC[C@@H]3CO)n2)cc1OC 1857695206 ZMQQWQTXAHZXEJ-UKRRQHHQSA-N 403.483 0.889 0 50 HCAA CCOC(=O)c1ccc(CNC(=O)[C@H]2CCC(=O)N(CCN3CCOCC3)C2)o1 19732025 SKRXRGPTVSCMNX-HNNXBMFYSA-N 407.467 0.643 0 50 HCAA O=C(CN1C(=O)CNC1=O)N1CCC2(CC1)CN(CCc1ccccc1)C(=O)O2 77421827 NXDOGXVERIMPGI-UHFFFAOYSA-N 400.435 0.594 0 50 HCAA Cc1ccn(C[C@](C)(O)C(=O)N2CCN(C3CCN(C(C)C)CC3)CC2)c(=O)c1 468435746 NNFRINREWJIGGH-QFIPXVFZSA-N 404.555 0.925 0 50 HCAA O=C(N[C@@H]1CCCN(Cc2cccs2)C1)c1cn(CCN2CCNCC2)nn1 828222778 SIJHIDGNRZYQGP-MRXNPFEDSA-N 403.556 0.639 0 50 HCAA O=C1N[C@@H](CC(=O)N2CCCN(C(=O)CN3CCOC3=O)CC2)c2ccccc21 1772700417 AMHPNUNLFPEBCC-INIZCTEOSA-N 400.435 0.374 0 50 HCAA CC(=O)N[C@@]1(C)CC2(CCN(Cc3nc(O)c4cnn(C)c4n3)CC2)OC[C@@H]1O 1772708890 KTBIQTJHTGSVCY-KSSFIOAISA-N 404.471 0.080 0 50 HCAA COC(=O)[C@H]1C[C@H]2CN(C(=O)Cn3nc(C)cc3N)CC(=O)N2[C@H]1c1ccccc1 1857728883 PWMHMVGMSQYOCF-FTRWYGJKSA-N 411.462 0.747 0 50 HCAA O=C(CCc1cnccn1)N[C@@H]1CN2CCCC[C@@]2(C(=O)NC2CCOCC2)C1 1875243999 HZVODOXDBRFXGG-RXVVDRJESA-N 401.511 0.818 0 50 HCAA COc1ccc(CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(C(N)=O)[C@H]54)[C@H]3C2=O)cc1OC 247881074 JBUXAZLOKUCNRU-VKNSLCPYSA-N 413.430 0.354 0 50 HCAA O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c21 257347806 VFPGPPMQCHGMCT-QHNYUGGVSA-N 418.398 0.277 0 50 HCAA COC(=O)[C@@H]1CC[C@@H](C(=O)OC)CN1S(=O)(=O)c1c(C(F)(F)F)cnn1C 1464091445 SHSRCVVXBPIXJK-SCZZXKLOSA-N 413.374 0.554 0 50 HCAA C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3O)CC2)CC1 1875372142 XTJLVMWLSJWFBV-UHFFFAOYSA-N 421.519 0.958 0 50 HCAA CC(C)Cc1nnc2n1CCN(CC(O)CN1CCn3c(CC(C)C)nnc3C1)C2 2325750040 YPFBEDWBSHDFBA-UHFFFAOYSA-N 416.574 0.959 0 50 HCAA O=C(CCCn1nnnc1CN1CCOCC1)NCc1ccc(-n2cccn2)cc1 19607404 COPXQXSOQWILFP-UHFFFAOYSA-N 410.482 0.788 0 50 HCAA O=C(Cn1nnnc1CN1CCOCC1)N1CCN(Cc2cccc(Cl)c2)CC1 20256226 SIRNIVSIDIBOQX-UHFFFAOYSA-N 419.917 0.503 0 50 HCAA Cc1ccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CCS(=O)(=O)CC3)[C@H]4C2=O)cc1C 77419003 CYPZVJDDHXZHRM-NTLWEQJWSA-N 416.499 0.847 0 50 HCAA CC(C)N1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(CCc5ccncc5)C(=O)[C@H]24)O3)CC1 77456583 KYPRVRVBUCGXSM-SRYPRDQNSA-N 410.518 0.959 0 50 HCAA COCCNC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 245255487 ISXYSRJBFVFRDA-WKILWMFISA-N 411.524 0.650 0 50 HCAA COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CC[C@H](CO)[C@H](O)C3)CC2)c1 546694993 OANSHRTZQXRYPN-DNVCBOLYSA-N 406.479 0.758 0 50 HCAA COc1cccc(CN2CC[C@]3(CNC(=O)CO3)C2)c1OCCN1CCOCC1 1772813587 IOANJJGCTQGNJC-NRFANRHFSA-N 405.495 0.497 0 50 HCAA O=C(c1cccc2cc[nH]c12)N1CCOC[C@H](C(=O)N2CCS(=O)(=O)CC2)C1 1857701122 PNFVAXGGZZUPKR-OAHLLOKOSA-N 405.476 0.514 0 50 HCAA Cc1cc(N)n(CC(=O)N2CCO[C@@H](CN3CCCCC3)[C@@H]2c2cnn(C)c2)n1 1857735451 OGSHWVNRRJZJHW-PXNSSMCTSA-N 401.515 0.962 0 50 HCAA Cc1nc2[nH][nH]cc-2c(=NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)n1 2325897972 OHVGAFBPCDQITE-HNNXBMFYSA-N 405.418 0.408 0 50 HCAA C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 2966633 UNAFNOPSAMUBQS-LBPRGKRZSA-N 405.432 0.634 0 50 HCAA COc1ccc2c(c1)c(C(=O)N1C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C1)c(C)n2C 1529190650 KRFXQZBSMVJBSM-GUYCJALGSA-N 409.508 0.820 0 50 HCAA C[C@]1(NC(=O)CN2CCCC2=O)CC2(CCN(Cc3cncs3)CC2)OC[C@@H]1O 1772700456 BALPGUKMPZOFMO-LPHOPBHVSA-N 422.551 0.756 0 50 HCAA Cc1ncc(C(=O)N2CCO[C@@H](CN3CCCN(C)CC3)[C@@H]2c2cnn(C)c2)[nH]1 1857688056 QZGPVQXXMRRKCH-OALUTQOASA-N 401.515 0.671 0 50 HCAA CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)CCn3c(CO)nc4ccccc43)C[C@@H]12 1857709190 JXRYKSBGBILZLO-XKQJLSEDSA-N 406.508 0.104 0 50 HCAA CCOc1cc(Br)c(CC(=O)N[C@H]2CNCCNC2=O)cc1OCC 2325860330 COJZYVICJKDGRS-ZDUSSCGKSA-N 414.300 0.993 0 50 HCAA 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Cc1cccc(N(CC(=O)N2CC[C@@]3(C(=O)O)CCCN[C@@H]3C2)S(C)(=O)=O)c1 1704342483 DDAFKAREWYZBCF-APWZRJJASA-N 409.508 0.816 0 50 HCAA CC(C)CN1C[C@@H](OCc2ccccn2)CN(C(=O)C2=NNC(=O)CC2)CC1=O 14746233 XODSBAANZOYGKC-MRXNPFEDSA-N 401.467 0.560 0 50 HCAA O=C(NCCn1nnc2ccccc21)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 14947826 NJSGCLLNZOXEFA-MRXNPFEDSA-N 400.483 0.118 0 50 HCAA COc1ccc(OC[C@H](O)CN(C)C)c(CN2CCc3nc[nH]c(=O)c3CC2)c1 95518373 ZPGIXIYSDQYKDH-MRXNPFEDSA-N 402.495 0.681 0 50 HCAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1cncnc1O 299789586 ZTPHXSOIYKXLAV-MRXNPFEDSA-N 403.483 0.261 0 50 HCAA CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(Cc2ccncc2)CCCNC1=O 1704330513 DXCMSSOOBKNHSE-VQIMIIECSA-N 403.527 0.829 0 50 HCAA Cc1cc2[nH]c(CN3C[C@H]4CN(C(=O)c5cnsc5)C[C@]4(CO)C3)cc(=O)n2n1 1772815270 OAVUVAUMHITNAQ-LIRRHRJNSA-N 414.491 0.354 0 50 HCAA Cc1nc(-c2cc3n(n2)CCN(C)C3=O)n(-c2cc(S(N)(=O)=O)ccc2F)n1 1857674601 PNHVFQFMSGFXME-UHFFFAOYSA-N 405.415 0.311 0 50 HCAA Cc1nonc1C(=O)N1CCC[C@@]2(CCc3c(O)nc(N4CCOCC4)nc32)C1 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CJTHYQRWBZDNJF-ZACQAIPSSA-N 400.431 0.934 0 50 HCAA CC(C)Cc1cc(C(=O)N2CCCN(S(=O)(=O)N3CCCC3)CC2)nc(N)n1 1506409988 QHZUBUFSOSRORB-UHFFFAOYSA-N 410.544 0.746 0 50 HCAA CS(=O)(=O)c1ccc(CN2C[C@H]3CN(C(=O)C4CCOCC4)C[C@]3(CO)C2)cc1 1772807702 SCERUXYVZCNXIR-RXVVDRJESA-N 422.547 0.769 0 50 HCAA C[C@@]1(NC(=O)c2ccc(O)cn2)CCOC2(CCN(Cc3cnc[nH]3)CC2)[C@H]1O 1772819496 WGRDSPQFMQLQPF-RBUKOAKNSA-N 401.467 0.815 0 50 HCAA CCCc1cc(C(=O)N[C@@H]2CN(C(=O)[C@H](C)Cc3cnn(C)c3)C[C@H]2OC)n[nH]1 1875333708 IXXHXOZGFKIWQI-FSPWUOQZSA-N 402.499 0.930 0 50 HCAA CCc1c(C)nc2nc(=NC(=O)C3CCN(C(=O)[C@H]4CCCO4)CC3)[nH]n2c1O 2100539591 PDYBBWSTMMBFEX-CQSZACIVSA-N 402.455 0.479 0 50 HCAA O=C(N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1 1576100 GXKYITDLDSANPE-IAGOWNOFSA-N 402.403 0.791 0 50 HCAA COc1ccc2cc([C@H](C)C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1 6030359 XRHIELLXTVJOKM-ODXKUVGNSA-N 406.387 0.387 0 50 HCAA world CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCOCC3)cc2)CC1 67603613 RNZPIXNEGORZGI-UHFFFAOYSA-N 424.567 0.216 0 50 HCAA CN(C)S(=O)(=O)C[C@@H]1CN(Cc2ccc(Sc3nncn3C)o2)C[C@H]1O 1529197891 YTMGCCUSEGNYJE-WCQYABFASA-N 401.514 0.243 0 50 HCAA CS(=O)(=O)N1C[C@H]2CN(C(=O)CN3CCOCC3)C[C@]2(CCc2ccccc2)C1 1772819027 NRXLRGKLZYZNGB-TZIWHRDSSA-N 421.563 0.671 0 50 HCAA CCc1nccn1CCC(=O)N[C@@H]1CN(C(=O)c2ccnc(OC)c2)CC[C@@H]1O 1857667374 JXZXFPLYCWRKAF-CVEARBPZSA-N 401.467 0.631 0 50 HCAA Cn1nnc([C@H]2CN(C(=O)c3c(OCc4ccccc4)c(=O)ccn3C)CCO2)n1 2356168664 AERPJXUCFWOALO-MRXNPFEDSA-N 410.434 0.702 0 50 HCAA CCOC(=O)C1=C2NCCN2C(=O)[C@@H](NC(=O)c2ccccc2)[C@]1(C)COC(C)=O 641286 OAGUMVHOQFAROO-IIBYNOLFSA-N 415.446 0.575 0 50 HCAA O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1 4763759 ISFYDJTZYYPHLD-UHFFFAOYSA-N 413.430 0.889 0 50 HCAA COc1ccc(-c2cn3cc(C(=O)N[C@H]4CCCNC4=O)nc3c(=O)n2C)c(F)c1 72422175 XIQDJCXRVZKQKM-AWEZNQCLSA-N 413.409 0.856 0 50 HCAA NS(=O)(=O)c1ccc(CNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]32)cc1 334162758 YXGFORNSISLTTB-YCPHGPKFSA-N 412.537 0.676 0 50 HCAA COC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1 4535584 UVWDERLOWWHARO-MSOLQXFVSA-N 416.430 0.880 0 50 HCAA Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CCNC(=O)CC3)[C@H]4C2=O)cc1C 77406817 NGJHCXTYKJXSNM-UDSSINMLSA-N 409.486 0.934 0 50 HCAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H](C)N1CCCC1=O)CC2 95530324 UKFVKGPSXLFPCV-AWEZNQCLSA-N 403.483 0.269 0 50 HCAA O=C(O)[C@H]1CCCN(S(=O)(=O)NC23C[C@H]4C[C@@H](C2)CC(n2ncnn2)(C4)C3)C1 670470935 WWTNYQTVXGSXNF-HHUWHTLVSA-N 410.500 0.352 0 50 HCAA CN1CCN(C(=O)c2ccnc(N3CCCN(C(=O)[C@@H]4CCCO4)CC3)c2)CC1 1772809479 XFVANDHIQHSUQL-SFHVURJKSA-N 401.511 0.687 0 50 HCAA CNC(=O)Cc1nc(Cc2ccc3nc(C)[nH]c3c2)n(-c2ccc3nncn3n2)n1 1857731585 KPSOMEWXXSZVKX-UHFFFAOYSA-N 402.422 0.769 0 50 HCAA O[C@H]1CCC[C@@H]1N1CCN(CC2(CN3CCN([C@H]4CCC[C@H]4O)CC3)COC2)CC1 2325731301 AGSQBKKKECXJBE-MYGLTJDJSA-N 422.614 0.065 0 50 HCAA COCCN(C)CCN1CC2(CCN(C(=O)[C@H]3[C@@H](N)[C@H]4CC[C@@H]3C4)CC2)OC1=O 77392744 QFJCGMDXJVOVAL-XDNAFOTISA-N 408.543 0.751 0 50 HCAA CN(Cc1ccc(C(=O)NC[C@H]2COCCO2)c(=O)[nH]1)Cc1n[nH]c2c1CCCC2 77453699 REQRUCHENGGVSJ-HNNXBMFYSA-N 415.494 0.754 0 50 HCAA COc1ccc(CN2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)cc1Cn1cncn1 1857736004 LJPAHOVJOOYRSE-DLBZAZTESA-N 409.512 0.019 0 50 HCAA O=C(Cn1cc(NC(=O)CCOc2ccccc2)cn1)NCCN1CCOC1=O 12212362 SDPJVXJSMRLLER-UHFFFAOYSA-N 401.423 0.859 0 50 HCAA CCN(C)[C@H]1CCN(S(=O)(=O)c2ccc(OC)c([C@@]3(C)NC(=O)NC3=O)c2)C1 170616429 USRCMXCVNRKBHJ-KPZWWZAWSA-N 410.496 0.465 0 50 HCAA CCC(=O)N[C@]1(C)CCOC2(CCN(c3nc(N)c4cnn(C)c4n3)CC2)[C@H]1O 1772703627 MWMJJCJMGVRDAI-FUHWJXTLSA-N 403.487 0.351 0 50 HCAA O=C(CCn1cnnn1)N1C[C@@H]2CN(Cc3c(F)cccc3Cl)C[C@@]2(CO)C1 1772705372 YPPASNCKIZFMNP-UGSOOPFHSA-N 408.865 0.809 0 50 HCAA CC1(C)NC(=O)N(CC(=O)N2CCN3C(=O)OC[C@]3(Cc3ccccc3)C2)C1=O 1857678452 YXENCIZRBPVZSQ-FQEVSTJZSA-N 400.435 0.593 0 50 HCAA COCCn1nnc([C@@H]2CN(c3nc4cc(C(=O)OC)ccc4n3C)CCO2)n1 1875248499 UMSRNMJMFZUFBM-HNNXBMFYSA-N 401.427 0.571 0 50 HCAA Cc1cnc(C)c(N2CCN(C(=O)C[C@H]3C(=O)NCCN3Cc3ccoc3)CC2)n1 55224641 LFMPUYSSWNENRY-SFHVURJKSA-N 412.494 0.726 0 50 HCAA COc1ccccc1N1CCN([C@@H]2CCCN(Cc3nc(C(N)=O)no3)C2)CC1 72156128 NDWPEQNIRSNRHV-OAHLLOKOSA-N 400.483 0.964 0 50 HCAA CNC(=O)CNC(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 95510799 TXKJAZFZTDRBBH-UHFFFAOYSA-N 403.888 0.619 0 50 HCAA Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Br)cc2F)n(C)c1=O 851796 ZJYNXKMDMQIDLC-UHFFFAOYSA-N 410.203 0.974 0 50 HCAA biogenic O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9489502 NQJKPHUFMOEEDP-LBPRGKRZSA-N 422.912 0.278 0 50 HCAA CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C(N)=O)CC2)cc1 13732969 WYNZBNQLAXCODK-IRXDYDNUSA-N 414.549 0.386 0 50 HCAA O=C1CC[C@@H](C(=O)NCc2nnc3n2CCN(Cc2ccccc2Cl)CC3)N1 20233893 VABHKOXQLMXWGD-HNNXBMFYSA-N 402.886 0.885 0 50 HCAA CC(C)CCN(CCC(C)C)C(=O)CN1C(=O)N[C@@H](CCS(N)(=O)=O)C1=O 242047900 VQZMIXVBKUTFQJ-AWEZNQCLSA-N 404.533 0.506 0 50 HCAA C[C@@](O)(Cn1ccccc1=O)C(=O)NCc1ccc(N2CCCS2(=O)=O)cc1 468412259 NEDMGYLRMWCYIN-LJQANCHMSA-N 405.476 0.456 0 50 HCAA O=C(Nc1cnn(CCN2CCOCC2)c1)N1CCC[C@H](CN2CCOCC2)C1 474014287 WBGJRROCYTYIOF-GOSISDBHSA-N 406.531 0.791 0 50 HCAA Cc1cc(C)n(CCNC(=O)c2ccc3c(c2)nc(N2CC[C@H](O)C2)n3C)c(=O)n1 828895226 LPYBSJBDERBLIR-INIZCTEOSA-N 410.478 0.748 0 50 HCAA O=C1CC[C@H](N2Cc3c(cccc3-n3cc(CC4CCOCC4)nn3)C2=O)C(=O)N1 1875357097 YMCILOLJVDBPPL-SFHVURJKSA-N 409.446 0.997 0 50 HCAA O=C1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(CCOc5ccccc5)C(=O)[C@H]24)O3)CCN1 77320410 HKSCAAPKYNWPDJ-FUOQNJDISA-N 411.458 0.196 0 50 HCAA CC[C@@H]1[C@H](C(=O)NCCn2cc(C)nn2)C[C@@H]2CN(C(=O)c3ccccc3)CC(=O)N21 1857684759 CDFFUTPFPMLZLV-GUDVDZBRSA-N 424.505 0.854 0 50 HCAA O=C1C[C@@H](C(=O)NCCN(C(=O)[C@@H]2Cc3ccccc3S2)C2CC2)NC(=O)N1 1875346025 QDQSGAKJFCDBRY-ZFWWWQNUSA-N 402.476 0.409 0 50 HCAA Cc1conc1C(=O)NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1cncc(N)n1 1875359109 UPRUQIUMAWNTKY-ZDUSSCGKSA-N 400.439 0.797 0 50 HCAA Cc1c(NC(=O)c2c(NC(=O)C3CCN(S(C)(=O)=O)CC3)cnn2C)cnn1C 2804457 CBMBURGHNJJCCI-UHFFFAOYSA-N 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0 50 HCAA COc1ccc(Cc2nnc(NC(=O)c3cc(=O)n(C)c(=O)n3C)s2)cc1OC 1940197865 XUPFZOKUKYHHBR-UHFFFAOYSA-N 417.447 0.796 0 50 HCAA CC(C)N1C[C@@H](C(=O)N2CCCC[C@@H](NC(=O)c3cccc(C(N)=O)n3)C2)CC1=O 2325864042 FDXOXTJTYKKSHY-LSDHHAIUSA-N 415.494 0.548 0 50 HCAA CCCCn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)c(C)n23)n(C)c1=O 20683086 SREYIZGYFJEWGL-UHFFFAOYSA-N 402.499 0.899 0 50 HCAA CCN1CCN(C(=O)c2cnc(-c3cccnc3)nc2C)[C@H]2CS(=O)(=O)C[C@H]21 95517875 RKEAVWXYWGTVDV-SJORKVTESA-N 401.492 0.790 0 50 HCAA Cn1cncc1C(=O)N[C@]1(C)CCOC2(CCN(Cc3cnc(N)nc3)CC2)[C@H]1O 1772709548 KMAMVGCCFZWFKQ-PKOBYXMFSA-N 415.498 0.097 0 50 HCAA C[C@]1(C2CCN(C(=O)C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)COC(=O)N1 1875309715 KLGNLXKKJJLVBT-HXUWFJFHSA-N 418.450 0.301 0 50 HCAA CC(=O)N[C@@H](Cc1c[nH]c2c(C)cccc12)C(=O)N1CCC[C@]2(C1)NC(=O)NC2=O 1875351300 RFHUSSLISGVXOG-HRAATJIYSA-N 411.462 0.724 0 50 HCAA O=C1CC[C@@H](N2C(=O)c3ccc(CCCNC(=O)NCC(F)F)cc3C2=O)C(=O)N1 2325895975 NXBDCOLYEFHEDS-CYBMUJFWSA-N 422.388 0.585 0 50 HCAA CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)CC1 4511442 CWSQGQJVOCWYGN-UHFFFAOYSA-N 401.460 0.888 0 50 HCAA Cn1c(=O)c2c(nc(N3CCN(C(=O)C4CC4)CC3)n2Cc2ccccc2)n(C)c1=O 4818430 QSOCHEIYJUGSGQ-UHFFFAOYSA-N 422.489 0.541 0 50 HCAA C[C@@H](C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1)N1CCOCC1 95505664 AXCZKXSTDQXBBT-HNNXBMFYSA-N 401.511 0.743 0 50 HCAA CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O 409413043 AKRBUUZILXHMIL-ZWKOTPCHSA-N 406.442 0.827 0 50 HCAA COCC(=O)N1C[C@@H]2CN(C(=O)c3nc4cc(C)ccn4c3F)C[C@]2(C(=O)O)C1 426599783 SNFMFCLEUNGQBK-CWTRNNRKSA-N 404.398 0.413 0 50 HCAA CC(C)C[C@@H]1C(=O)NCCCN1C(=O)C1CCN(c2ccc3nnnn3n2)CC1 498689665 MVJASNCMDXZBDZ-OAHLLOKOSA-N 400.487 0.499 0 50 HCAA CN1CCC(Oc2ccc(NC(=O)[C@@H]3C[C@@H](n4cc(C(=O)O)nn4)CN3)cc2)CC1 952977678 YITVCZDFZSGJIC-PBHICJAKSA-N 414.466 0.991 0 50 HCAA O=C(CN1CC2(CCN(Cc3cscn3)CC2)OCCC1=O)N1CCOCC1 1704326070 VOZOHNOYLPAVTD-UHFFFAOYSA-N 408.524 0.585 0 50 HCAA CCS(=O)(=O)CC(=O)N1C[C@@H]2CN(C(=O)CC3CCCCC3)C[C@]2(CO)C1 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Cc1cc(O)n2nc(SCC(=O)N[C@@H]3COC[C@H]3Cc3ccncc3)nc2n1 2356142867 LDLZIUHUFMZHLV-ZIAGYGMSSA-N 400.464 0.999 0 50 HCAA O=C(O)c1ccc(C(=O)c2ccc3c(c2)C(=O)N(c2c[nH]c(=O)[nH]c2=O)C3=O)cc1 2469581 IYOKSUYOHQYXCA-UHFFFAOYSA-N 405.322 0.793 0 50 HCAA Cn1c(N2CCOCC2)nc2cc(C(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)ccc21 1857730986 GVVWJQDRSNAKMG-UTKZUKDTSA-N 411.462 0.583 0 50 HCAA Cc1noc(C)c1C(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)NCCO)[C@@H]2CC(C)C)C1 1875247475 MPOPHHFWCVEDFS-JYJNAYRXSA-N 406.483 0.488 0 50 HCAA O=C1CC[C@H](N2Cc3ccc(C(=O)NC4CN(c5ccncc5)C4)cc3C2=O)C(=O)N1 2325895718 HMQIQHNRQQAFGR-SFHVURJKSA-N 419.441 0.461 0 50 HCAA Cc1cccc(NC(=O)C[C@H]2C(O)=NCCN2C(=O)CN2CCN(CCO)CC2)c1 22933484 BNPRBXYUWIUCNY-SFHVURJKSA-N 417.510 0.101 0 50 HCAA COCCN1CCC[C@@](O)(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1=O 67679033 PCTHRQBRKUDJHS-OAQYLSRUSA-N 402.495 0.966 0 50 HCAA O=C(NC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CC[C@@H](N2CCCC2=O)C1 790424182 KKCJZQDIAGHQGG-GFCCVEGCSA-N 412.434 0.707 0 50 HCAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)C1CCOCC1)CCCNC2=O 1857705386 FPRZQSDAQPBEQD-UHFFFAOYSA-N 419.478 0.579 0 50 HCAA O=C(C1CC1)N1CCCN(c2ncnc3c2ncn3C[C@@H](CO)[C@@H]2CCOC2)CC1 1875269204 MJJYTELXRIJJJX-SJORKVTESA-N 414.510 0.920 0 50 HCAA O=C(N=c1ccn(-c2ncccc2F)[nH]1)NCCS(=O)(=O)Nc1ccccn1 2325708162 JUCHYYGJROZRNJ-UHFFFAOYSA-N 405.415 0.787 0 50 HCAA COc1ccc(S(=O)(=O)N2CCN(c3ccnc(N4CCOCC4)n3)CC2)cc1 82230542 VWRSFJGXFPPWEW-UHFFFAOYSA-N 419.507 0.833 0 50 HCAA NS(=O)(=O)c1ccc(CNC(=O)C[C@H]2N=C(O)N(Cc3ccco3)C2=O)cc1 252550176 SDYBIKMMKXFGCN-CQSZACIVSA-N 406.420 0.258 0 50 HCAA CN(C[C@H](O)CN1CCOCC1)C(=O)NCCN(C(=O)OC(C)(C)C)C1CC1 751792525 GUHNJCLNTJWSIH-INIZCTEOSA-N 400.520 0.720 0 50 HCAA CN(C)C[C@@]12CN(C(=O)c3cncc(F)c3)C[C@@H]1CN(C(=O)c1cn(C)cn1)C2 1772710264 PAEHWTGCNJCSDO-QRWLVFNGSA-N 400.458 0.730 0 50 HCAA CN1CCCN(C[C@@H]2OCCN(C(=O)c3nccn3C)[C@H]2c2cnn(C)c2)CC1 1857725396 UQXGMNBIRCXGOX-ROUUACIJSA-N 401.515 0.373 0 50 HCAA COc1cc(CNCCN2CCNC2=O)ccc1OC[C@H](O)CN1CCSCC1 12193855 GSYONQHJFQRSFF-QGZVFWFLSA-N 424.567 0.599 0 50 HCAA Cc1nc(CCN(C)C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5cccnc5)C(=O)[C@H]24)O3)no1 77394386 KHRLOOKBIMPJCD-DBSRCYSRSA-N 409.446 0.756 0 50 HCAA O=C(CNC(=O)Cn1cnc2ccccc2c1=O)NC[C@@H]1CCCN2CCCC[C@H]12 253414154 WPXQSKYWIBWSCO-QFBILLFUSA-N 411.506 0.893 0 50 HCAA biogenic C[C@@]1(NC(=O)c2cccnc2)CCOC2(CCN(c3cc(O)nc(N)n3)CC2)[C@H]1O 1772710786 PAVBHKULDYZUIF-PKOBYXMFSA-N 414.466 0.468 0 50 HCAA CN(C(=O)C[C@@H]1CCCNC(=O)C1)C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnn(C)n1 1875362179 UOMMQWKLENYXMC-JZWPEALZSA-N 402.499 0.716 0 50 HCAA CC(=O)NCc1nc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cs1 2325851421 ZIQWMUJVNHHYSG-IBGZPJMESA-N 415.475 0.863 0 50 HCAA CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)C1 4969850 OZXGRLRKRWFTPX-GFCCVEGCSA-N 409.464 0.201 0 50 HCAA Cc1cc(CNS(=O)(=O)c2ccc3c(c2)CCN(C(=O)[C@@H](N)[C@@H](C)O)C3)no1 77521771 NCYVGCCDQDGCPC-PXAZEXFGSA-N 408.480 0.054 0 50 HCAA CCc1ccc(O[C@H]2CCN(C(=O)[C@]34COC[C@H]3CN(S(C)(=O)=O)C4)C2)nc1 1875391992 XDIJTYOSGBXQRN-JTDSTZFVSA-N 409.508 0.532 0 50 HCAA Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@H](O)COc1ccc(F)cc1 633332 LRYNEZKIDAFHPQ-VIFPVBQESA-N 413.203 0.765 0 50 HCAA O[C@@H](CNC[C@H]1CCCO1)COc1ccc(OC[C@H](O)CNC[C@@H]2CCCO2)cc1 4262953 CZSCCJSCVPNPNR-MTIDIVMFSA-N 424.538 0.703 0 50 HCAA C[C@@H](NC(N)=O)C(=O)N[C@@H]1CCSC12CN(C(=O)c1cnc3sccn13)C2 2325850660 FAVZBTSEYMLCNG-MWLCHTKSSA-N 408.509 0.269 0 50 HCAA CN1C(=O)c2ccccc2[C@H]1CNC(=O)C(=O)NC[C@H]1c2ccccc2C(=O)N1C 2325894043 PZOSVNHKFVKNFR-HDICACEKSA-N 406.442 0.873 0 50 HCAA COCCCn1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc21 20547258 UFRXBQLYMBPDNB-UHFFFAOYSA-N 413.478 0.748 0 50 HCAA Cn1cnn(CC(=O)N2CC[C@@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)c1=O 952893965 OWBTXPHYGXQVBH-MRXNPFEDSA-N 423.355 0.759 0 50 HCAA Oc1nc(N2CCOCC2)nc2c1CC[C@]21CCCN(CC2COCCOC2)C1 1857688364 FRUKYSQRLRVVKH-NRFANRHFSA-N 404.511 0.962 0 50 HCAA Cn1cc(S(N)(=O)=O)c(CN=c2ccc3nnc(-c4ccc(F)cc4)n3[nH]2)n1 1875324367 VLBYWXIRGXERCH-UHFFFAOYSA-N 402.415 0.345 0 50 HCAA C[C@@H](NC(=O)C(=O)NCCN1CCCS1(=O)=O)c1nc2c(s1)CCCC2 2325820473 YUEBVQNCMVSPKF-LLVKDONJSA-N 400.526 0.351 0 50 HCAA CCn1c(O)nc2cc(C(=O)N[C@@H]3CCN(c4ccc5nncn5n4)C3)ccc2c1=O 2325864992 IHJFIMOMXKLCMK-CYBMUJFWSA-N 420.433 0.568 0 50 HCAA CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 796309 FZGQCNVETXDCHX-LBPRGKRZSA-N 420.491 0.994 0 50 HCAA CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)cccc12 2564515 ZVOGQJUKPIENKH-LBPRGKRZSA-N 402.450 0.525 0 50 HCAA CC(C)c1nc(CN2C[C@@H]3CN(S(=O)(=O)c4cnn(C)c4)C[C@]3(CO)C2)co1 1857699143 PHTRWZWEQJHSJF-KDOFPFPSSA-N 409.512 0.647 0 50 HCAA O=C(NCCCc1nn[nH]n1)[C@H]1CC(=O)N(c2nnc(Cc3ccccc3)s2)C1 1857731768 ZOHBAXOKYLSJAF-ZDUSSCGKSA-N 412.479 0.744 0 50 HCAA C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325897276 SQRDYYQGOIIQJY-XHBSWPGZSA-N 413.430 0.773 0 50 HCAA O=C([C@H]1[C@@H]2C=C[C@@]3(CN(C4CCCCCC4)C(=O)[C@@H]13)O2)N1CCS(=O)(=O)CC1 77459720 NMSJXBRPJZFTBL-LJCCNALRSA-N 408.520 0.748 0 50 HCAA Cc1nonc1C(=O)N1C[C@@H]2CN(C(=O)c3cccnc3O)C[C@@]2(CN(C)C)C1 1772706555 TZJFAMCXBXXYBF-DJJJIMSYSA-N 400.439 0.255 0 50 HCAA O=c1cc(CN2C[C@H]3CN(CCCn4cccn4)C[C@]3(CO)C2)nc2sccn12 1772807969 DHCILVVCDLTMRL-OXQOHEQNSA-N 414.535 0.769 0 50 HCAA O=C(O)CC1(NC(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)CCCC1 2325896133 RTZVIHYBWDFLRF-OAHLLOKOSA-N 413.430 0.965 0 50 HCAA O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N(CCO)CCO)c2)c1 2864776 KWMBEMZRMQUIFB-UHFFFAOYSA-N 408.432 0.612 0 50 HCAA Cn1c(CCC(=O)N2CC[C@@H](O)C2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 77354376 FJCDYONWOJKDIA-CQSZACIVSA-N 406.508 0.884 0 50 HCAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)Cn1nc(C)cc1N)CC2 95531533 SQBYNUOLONXXKQ-UHFFFAOYSA-N 401.471 0.046 0 50 HCAA CCn1ncnc1CN1C[C@H]2CN(Cc3nc(O)c4sccc4n3)C[C@]2(CO)C1 1775982752 DMIIFBYWNVFSFJ-BFUOFWGJSA-N 415.523 0.935 0 50 HCAA N=c1[nH]c(C(=O)N2CC[C@]3(C2)Cn2c(CCn4cccn4)nnc2CO3)cs1 1857692377 BNDXDGBOUMVYEY-KRWDZBQOSA-N 400.468 0.401 0 50 HCAA O=C(N1CCC[C@@H](n2ccnn2)CC1)C1(n2cc(COCCO)nn2)CCOCC1 1875358068 IEDSAPPXUQCJAX-QGZVFWFLSA-N 419.486 0.138 0 50 HCAA O=C(NCCn1nnc2ccccc21)[C@@H]1CCC(=O)N(CCCN2CCOCC2)C1 15063491 PEVZLQGKRDDTRC-QGZVFWFLSA-N 414.510 0.508 0 50 HCAA Cc1n[nH]c(SCCNCc2ccc(OC[C@H](O)CN3CCN(C)CC3)cc2)n1 19228329 DZKVTUCFQCYFFW-GOSISDBHSA-N 420.583 0.982 0 50 HCAA Cc1ncccc1Oc1ncnc(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)c1C 1529105469 CAXNMZPVTHGOIH-LSDHHAIUSA-N 407.496 0.969 0 50 HCAA CN(C)C[C@@]12CN(C(=O)CCn3cnnn3)C[C@H]1CN(C(=O)c1cccs1)C2 1772707755 YGIKQWHBYCOKJK-KSSFIOAISA-N 403.512 0.287 0 50 HCAA Cc1[nH]ccc1C(=O)N1CCO[C@@H]2CC[C@H](C(=O)N3CC4(CNC(=O)N4)C3)C[C@H]21 1875244969 DIXUCBPJDMSKOL-NUEKZKHPSA-N 401.467 0.227 0 50 HCAA C[C@H](c1ccccc1)N1C[C@H](C(=O)NS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1=O 2325819958 WMDBHRMRVHQWEV-BPLDGKMQSA-N 414.505 0.229 0 50 HCAA NC(=O)c1cn(C2CCN(C(=O)[C@@H](N)CCc3c[nH]nc3C(F)(F)F)CC2)nn1 2325829885 VKXPACVZAPSTOX-NSHDSACASA-N 414.392 0.243 0 50 HCAA O=C1Nc2ccccc2/C1=c1/sc2n(c1=O)CN(c1cccc(C(=O)O)c1)CN=2 4622583 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OHGFBYIKSXDCCH-INIZCTEOSA-N 414.480 0.886 0 50 HCAA COc1ncc(Br)cc1NC(=O)N1CCOC[C@H]1CNS(C)(=O)=O 2325828106 YYHCYIUFIPSDNB-SNVBAGLBSA-N 423.289 0.635 0 50 HCAA CC(=O)N1C[C@H]2CC[C@H]1CN2C(=O)Nc1cnc(N2CCOCC2)nc1N(C)C 2325828344 FBUPXPDOAHVJQP-LSDHHAIUSA-N 403.487 0.606 0 50 HCAA CCn1c(O)nc2cc(C(=O)N[C@H]3CCN(c4ccc5nncn5n4)C3)ccc2c1=O 2325864993 IHJFIMOMXKLCMK-ZDUSSCGKSA-N 420.433 0.568 0 50 HCAA CN(c1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1)S(C)(=O)=O 640033 BATYZCJRKGBJEJ-UHFFFAOYSA-N 423.472 0.866 0 50 HCAA COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)c1 2872182 CAILRJWYBJLPHR-INIZCTEOSA-N 412.324 0.232 0 50 HCAA COC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)OCc1ccccc1 96027880 SDSIMCZEPCWUQN-CVEARBPZSA-N 419.482 0.709 0 50 HCAA O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@H]12 215721653 PWAGOXLOBANLGJ-CABCVRRESA-N 423.882 0.006 0 50 HCAA O=C(O)c1c(O)cc(=O)n2c1CCN(C(=O)CN1CCOc3ccccc3C1)CC2 1506422291 NOLOAPRAXGSGQM-UHFFFAOYSA-N 413.430 0.531 0 50 HCAA COCC(=O)N1CC[C@@]2(O)CCN(Cc3cc(=O)n4c(C)cccc4n3)C[C@H]2C1 1565506382 GVVBRADYLMYKCL-KKSFZXQISA-N 400.479 0.435 0 50 HCAA COc1ccc(CC(=O)N[C@@H]2CN(CCc3nccn3C)CC[C@H]2O)cc1OC 1857678394 FPNMNHPEYNBAGY-IAGOWNOFSA-N 402.495 0.774 0 50 HCAA Cc1ccc2nc(N3C[C@H](C(=O)NCCS(=O)(=O)N(C)C)CC3=O)sc2c1 1857715041 YSDRBNZQKIDVON-GFCCVEGCSA-N 410.521 0.965 0 50 HCAA C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)CN2C1=O 14748970 UEKWQKOOOZFEIL-YJRXYDGGSA-N 400.357 0.676 0 50 HCAA CCN1CCN(CCCN2CC3(CCN(C(=O)[C@@H]4CC[C@H](N)C4)CC3)OC2=O)CC1 212859871 UOAMGYMZRVPRAO-MOPGFXCFSA-N 421.586 0.955 0 50 HCAA O=C([C@@H]1CN2CCCN1CC2)N1CCC(c2nccc(N3CCOCC3)n2)CC1 1347179607 WWUWLTKAFRUBON-SFHVURJKSA-N 400.527 0.409 0 50 HCAA Cc1nn[nH]c1C(=O)N1CCO[C@@H](CN2CCCN(C)CC2)[C@@H]1c1cnn(C)c1 1857718904 ZDLUEDSBPVMGEH-WMZOPIPTSA-N 402.503 0.066 0 50 HCAA CO[C@@H]1C[C@@H](C(=O)NCCOc2nonc2C)CC[C@H]1NC(=O)c1ccncc1 1875250961 GJRTVBDHEJMWDO-ARFHVFGLSA-N 403.439 0.882 0 50 HCAA O=C(c1cn(CCN2CCOCC2)nn1)N1CCN([C@@H]2CCc3ccccc3C2)CC1 23146000 ADVYQMUXDMIGNJ-OAQYLSRUSA-N 424.549 0.926 0 50 HCAA COc1ncccc1C(=O)N[C@@H]1CS(=O)(=O)[C@H]2CN(Cc3ccccn3)C[C@@H]12 1857699603 VVPPOXODGDUJFN-BBWFWOEESA-N 402.476 0.513 0 50 HCAA Cc1ncc(C(=O)NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)c(O)n1 1857702065 YELWENJFVZZXFP-QGZVFWFLSA-N 417.510 0.570 0 50 HCAA Cc1ccccc1CNC(=O)[C@@]12CCCCN1C[C@@H](NC(=O)[C@@H]1COC(=O)N1)C2 1875243616 PAQAPZNOYRTSAF-FIKGOQFSSA-N 400.479 0.833 0 50 HCAA NC[C@@H]1CCC[C@H](CNC(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)C1 2325896566 ACGONFAKZOYWGP-QWQRMKEZSA-N 412.490 0.943 0 50 HCAA CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCC(=O)O)cc3)c2n1 222504846 BXJWQQWEBUICHY-UHFFFAOYSA-N 413.438 0.777 0 50 HCAA C[C@@H]1CN(C(=O)Nc2ccc(N3CCN(C(=O)C4CC4)CC3)nc2)C[C@H]1C(N)=O 1857527262 BCSRGRSRPJLAFM-CZUORRHYSA-N 400.483 0.725 0 50 HCAA CN(C)C[C@@H]1OCCN(C(=O)COc2ccccc2C(N)=O)[C@H]1c1cnn(C)c1 1857734264 GWDITIZMKHMUFN-HKUYNNGSSA-N 401.467 0.428 0 50 HCAA COCCNC(=O)c1cn([C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)nn1 12167613 HCJMGRHSOSJWOE-CQSZACIVSA-N 423.495 0.689 0 50 HCAA COc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCCSc1nncn1C 12713930 HDOYEENNDKBDEG-OAHLLOKOSA-N 418.523 0.423 0 50 HCAA CCCCNC(=O)CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1 952982515 ASLFXHPAVOPGED-UHFFFAOYSA-N 406.530 0.442 0 50 HCAA CC1(C)CNC(=O)C2(CCN(C(=O)CN3CCOc4ccccc4C3)CC2)NC1 1772808350 NTNQWAGFXHEQHR-UHFFFAOYSA-N 400.523 0.988 0 50 HCAA CN1C(=O)CCCN(Cc2cnc[nH]2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857725853 PSJPPAZJILTWFP-MRXNPFEDSA-N 413.526 0.875 0 50 HCAA C=CC(=O)NCC(=O)N1CCNC(=O)[C@H]1c1ccc(I)cc1 1875303120 WUYBODVAWPWWSL-CQSZACIVSA-N 413.215 0.593 0 50 HCAA C[C@H]1NC(=O)CCC[C@H]2[C@H]3CNC[C@H](C3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O 2100533112 ARXMRBLMMDTVOB-XZEJUNMKSA-N 412.534 0.839 0 50 HCAA C=CC(=O)N1CCC(C(=O)Nc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325889483 STXODSSFDVISFV-QGZVFWFLSA-N 424.457 0.811 0 50 HCAA C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(N)=O 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0.602 0 50 HCAA COc1ccc(CN2C[C@H]3CN(C(=O)C4(CO)CCOCC4)C[C@@]3(CO)C2)cn1 1772810769 LMXGTIBCCNOGGX-LAUBAEHRSA-N 405.495 0.132 0 50 HCAA CCN1C[C@H](C(=O)N2CCC[C@@H](NC(=O)c3cccc(C(N)=O)n3)C2)CCC1=O 2325864453 OZRHDBRUPHTJSX-ZIAGYGMSSA-N 401.467 0.160 0 50 HCAA COCCNC(=O)c1cn([C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)nn1 12167619 HCJMGRHSOSJWOE-AWEZNQCLSA-N 423.495 0.689 0 50 HCAA CCN1C[C@H](C(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)COC)CC1=O 95529557 HQMCUBDMEWWRNO-CQSZACIVSA-N 403.483 0.127 0 50 HCAA Cc1c(C(=O)NC[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)cnn1C 299778435 GIGXQVIRBCWHLC-SFHVURJKSA-N 403.527 0.808 0 50 HCAA CCN(C(=O)CN[C@H](C(=O)OC)c1ccc2c(c1)CCO2)[C@@H]1CCS(=O)(=O)C1 328593695 ZNNWXANFUBJBHU-QAPCUYQASA-N 410.492 0.461 0 50 HCAA CCOc1ccc2nc(N3C[C@@H](C(=O)NCCc4nc(=N)[nH][nH]4)CC3=O)sc2c1 1857723118 UHJHNMVJVUYYQB-JTQLQIEISA-N 415.479 0.937 0 50 HCAA CC(=O)N1CCN(C(=O)[C@H]2C[C@H]2C(=O)N2CCN(C(C)=O)CC2(C)C)C(C)(C)C1 2325723677 RFSQOMOKVXZVOY-CALCHBBNSA-N 406.527 0.561 0 50 HCAA CC(C)(C)[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2)C(=O)O 2325896012 OPLKWRDELQONFA-UKRRQHHQSA-N 401.419 0.677 0 50 HCAA CCN(CC)C(=O)CO[C@@H]1CN(Cc2ccc(OC)cc2)C(=O)CN([C@@H](C)CO)C1 19337346 RTXKYBBSCWOQTR-PXNSSMCTSA-N 421.538 0.974 0 50 HCAA O=C(Nn1cnc2ccccc2c1=O)[C@H]1C[C@H]1C(=O)Nn1cnc2ccccc2c1=O 2325730502 XXKHUXLFBJJPBU-GASCZTMLSA-N 416.397 0.583 0 50 HCAA COC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 654227 PHWDXRGUQPGATC-QGZVFWFLSA-N 424.500 0.923 0 50 HCAA biogenic O=C(c1cn(CCN2CCOCC2)nn1)N1CCN([C@H]2CCc3ccccc3C2)CC1 23146002 ADVYQMUXDMIGNJ-NRFANRHFSA-N 424.549 0.926 0 50 HCAA CN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CNS(=O)(=O)c1cccs1)C2 1073309675 RZZHRARAWDIDDF-OLZOCXBDSA-N 400.526 0.631 0 50 HCAA CN(C(=O)c1cccc(OCC(=O)N2CCCCC2)c1)[C@@H]1CS(=O)(=O)C[C@H]1O 1506414674 SBPBTAPVUCCFOB-IAGOWNOFSA-N 410.492 0.308 0 50 HCAA CC(=O)N1C[C@@H]2CN(c3ncc(F)c(N4CCOCC4)n3)C[C@@]2(CCC(=O)O)C1 1772804559 RBKBEWCXKHMZDU-AUUYWEPGSA-N 407.446 0.602 0 50 HCAA CC(C)C[C@H]1[C@@H](C(=O)NCCO)C[C@H]2CN(C(=O)c3cncc(F)c3)CC(=O)N21 1857668213 LHDMFOYFDJJVMW-ULQDDVLXSA-N 406.458 0.417 0 50 HCAA Cc1nc2c(c(=NCCO)[nH]1)CCC21CCN(C(=O)c2cn3cccnc3n2)CC1 1857685985 CUKNZLMLTRJZQY-UHFFFAOYSA-N 407.478 0.774 0 50 HCAA Cc1[nH]cnc1C(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1 71576229 LCJMRIQHFGVZEP-QGZVFWFLSA-N 402.543 0.809 0 50 HCAA c1cnc(N2CCN(c3cc(N4CCN(c5ncccn5)CC4)ncn3)CC2)nc1 139006961 YRIPRXHSMIROCP-UHFFFAOYSA-N 404.482 0.710 0 50 HCAA O=C(c1cccc(-n2cnnc2)n1)N1CCC(C2CCN(C[C@@H](O)CO)CC2)CC1 1857739290 HRTWAMQBEZNJNN-GOSISDBHSA-N 414.510 0.580 0 50 HCAA NC(=O)CCC(=O)N1CCC(N2CCC[C@@H](C(=O)NCc3ccccn3)C2)CC1 82137191 IJAKUXHFOGACFI-MRXNPFEDSA-N 401.511 0.666 0 50 HCAA CN(C)C(=O)c1ccc(NC(=O)CCCC[C@@H]2[C@H]3NC(=O)N[C@H]3CS2(=O)=O)cc1 247963758 FZYKLUDGOXLXKL-UXLLHSPISA-N 422.507 0.734 0 50 HCAA CCc1ccc(C(=O)N[C@@H](CC(=O)O)Cc2cn(CCO[C@@H]3CCOC3)nn2)[nH]1 1875356438 VHVRZNHWGFSCFX-GDBMZVCRSA-N 405.455 0.790 0 50 HCAA COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCC(C(N)=O)CC1 4938332 XNAUBALCSKTNEF-UHFFFAOYSA-N 403.888 0.693 0 50 HCAA CN(C)c1noc([C@@H]2CCCN2Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)n1 170619483 SGWAATRHMPGROP-AWEZNQCLSA-N 418.483 0.852 0 50 HCAA COC(=O)c1cn(CCn2ccc3c(cnc4nc(C)nn43)c2=O)cc2c(=O)[nH]nc1-2 263587131 CPFBRTZXDUFTKT-UHFFFAOYSA-N 420.389 0.224 0 50 HCAA CC(=O)NC(C)(C)c1cn(-c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)nn1 1875355439 KMBGMQWYNOXLAV-OAHLLOKOSA-N 410.434 0.400 0 50 HCAA COc1ccc2[nH]c3c(c2c1)CN(C(=O)Cn1nnnc1CN1CCOCC1)CC3 20599467 XIDXAVFZTRFKON-UHFFFAOYSA-N 411.466 0.580 0 50 HCAA O=C(C[C@H]1N=C(O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@@H]1CCS(=O)(=O)C1 252478250 AGQGBTVVZZHZAD-CZUORRHYSA-N 418.475 0.529 0 50 HCAA O=C1C[C@]2(CCCN(c3ncnc4c3ncn4C[C@@H](CO)[C@H]3CCOC3)C2)CN1 888097636 LOQUWMQJAUNDAX-AUSJPIAWSA-N 400.483 0.578 0 50 HCAA O=C(N[C@@H]1CS(=O)(=O)[C@H]2CN(C3CCOCC3)C[C@@H]12)c1onc2ncccc12 1857704926 LINDJKARJMFQSF-ZNMIVQPWSA-N 406.464 0.229 0 50 HCAA CCOc1ccc(S(=O)(=O)NC2(C(N)=O)CN(C(=O)OC(C)(C)C)C2)cn1 225656429 SDCNJFFSRKAJQP-UHFFFAOYSA-N 400.457 0.233 0 50 HCAA O=C(Cc1cccc(F)c1F)N1C[C@@H]2CN(C(=O)Cn3cccn3)C[C@@]2(CO)C1 1772712867 SMONHMKMNMOKPP-FOIQADDNSA-N 404.417 0.683 0 50 HCAA COC(=O)[C@@H](N)[C@@H](C)NC(=O)CS(=O)(=O)Cc1ccc(Br)cc1 2325822324 QJJNGFVOEOJPBC-RNCFNFMXSA-N 407.286 0.369 0 50 HCAA CC(C)CC(=O)N[C@H](CC(N)=O)C(=O)N1CCN(c2nc3cccnc3s2)CC1 2325850441 YZUDQRPPYMCCPZ-CQSZACIVSA-N 418.523 0.746 0 50 HCAA CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c(F)cccc3F)[C@H]2SC1 6745174 TUSHSGLDAAPNCX-BLLLJJGKSA-N 412.370 0.880 0 50 HCAA CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2Cl)CC1 19820917 HIGQCCAOCOLBNZ-KRWDZBQOSA-N 421.929 0.633 0 50 HCAA Cc1cnc(CN(C)C(=O)Cn2nnnc2[C@H](c2ccccc2)N2CCOCC2)[nH]1 426383133 LVWQUWSUYZMURD-IBGZPJMESA-N 410.482 0.785 0 50 HCAA Cn1c(=O)c2c(ncn2CCN2CCC([C@H](O)c3cccs3)CC2)n(C)c1=O 1529158563 GJCCFSBZIUPGRV-INIZCTEOSA-N 403.508 0.941 0 50 HCAA O=C(CCc1cn[nH]c1)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1 1857679559 MTRWVSSVFKFIFB-LJQANCHMSA-N 403.527 0.808 0 50 HCAA CCN1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2n[nH]c(=N)s2)C1 1857688497 MZIVLHSPIDQFBD-ZRGWGRIASA-N 408.572 0.780 0 50 HCAA CC(C)[C@@H](CNC(=O)[C@@]1(C)CCCCNC1=O)NC(=O)[C@@H]1CCC(=O)N1C(C)C 2325823942 JHSKELBZCPNCPE-XFQAVAEZSA-N 408.543 0.949 0 50 HCAA C[C@H]1CCc2c(sc(NC(=O)CN3CCN(S(C)(=O)=O)CC3)c2C(N)=O)C1 17090056 VCHNKWMAHSUQIW-NSHDSACASA-N 414.553 0.488 0 50 HCAA COc1cccc(CN2CCC[C@@]3(CCN(C(=O)CNC(N)=O)C3)C2=O)c1OC 72158867 ULOKGUWTXKXINL-FQEVSTJZSA-N 404.467 0.713 0 50 HCAA COC(=O)[C@H](O)C1CCN(Cc2nc(N)nc(=Nc3ccccc3OC)[nH]2)CC1 441249902 ZJYUBPYMDODAAR-MRXNPFEDSA-N 402.455 0.374 0 50 HCAA CN1CCc2c(CNC(=O)Cn3nc(Cl)ccc3=O)c3c(c(O)c2C1=O)OCO3 827864783 YHIQFTPIPAUREG-UHFFFAOYSA-N 420.809 0.276 0 50 HCAA biogenic COC(=O)/C=C/C(=O)N1CCO[C@H](C(=O)N2CCc3nc(C(C)C)ncc3C2)C1 1875378774 DOODTBGQFAFUDS-APHBUQMISA-N 402.451 0.441 0 50 HCAA Cc1nc2ncnn2c(C)c1CCC(=O)NCc1cc(CNC(=O)[C@@H](C)O)ccn1 2100477265 XQKUJMKRIZYCJL-CQSZACIVSA-N 411.466 0.382 0 50 HCAA O=C(Nc1nnc(CCN2CCOCC2)s1)[C@H](c1ccccc1)n1cnnn1 2356166890 DYPYEPOLSIULOJ-HNNXBMFYSA-N 400.468 0.627 0 50 HCAA CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 19572317 YZDNGKDTOZIVTG-UHFFFAOYSA-N 409.508 0.731 0 50 HCAA O=C1CC[C@@H](C(=O)NCc2nnc3n2CCN(Cc2c(F)ccc(F)c2F)CC3)N1 20109987 IHSDKFPYNCRCCC-AWEZNQCLSA-N 422.411 0.649 0 50 HCAA C[C@H](NC(=O)CS(=O)(=O)c1nnc(-c2cnccn2)n1C)[C@@H]1C[C@H]2CC[C@H]1C2 225684991 LJQKHAVGIILVBZ-XUXIUFHCSA-N 404.496 0.987 0 50 HCAA CC1(C)O[C@@H]2O[C@H](C(=O)NCC(=O)Nc3ccccc3O)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 239309037 HDWQIXPIRUKBBB-QFXBJFAPSA-N 422.434 0.843 0 50 HCAA CCNC(=O)C1CCN(c2ncnc3c2ncn3C[C@H](CO)[C@H]2CCOC2)CC1 888097730 NETFSVOLFYZHKE-JKSUJKDBSA-N 402.499 0.824 0 50 HCAA CCOCC(=O)N1CCC2(CC1)OCC[C@@](C)(NC(=O)c1cn(C)nc1C)[C@@H]2O 1704330210 FNXVHJOYVZSNOV-RBUKOAKNSA-N 408.499 0.396 0 50 HCAA O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)[C@H](O)[C@@H](O)[C@@H]1O 4282182 GAZVSOQUFLIBJQ-BYNIDDHOSA-N 422.615 0.855 0 50 HCAA in-vitro Cc1cnn(CCC(=O)N2CCC(c3nnc(CN4CCOCC4)n3C)CC2)c1 77407063 OXSUTIBEMKHQPX-UHFFFAOYSA-N 401.515 0.949 0 50 HCAA CC(C)C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)/C(=C/c2ccccc2)N(C)C1=O 100230999 SIIRBDOFKDACOK-LFXZBHHUSA-N 414.506 0.994 0 50 HCAA in-vitro C[C@H](NC(=O)[C@H](C)N1CCN(CC(=O)N2CCOCC2)CC1)[C@H]1C[C@H]2CC[C@H]1C2 248381001 RUORJPIDCJLVEB-VYJAJWGXSA-N 406.571 0.792 0 50 HCAA CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCCN(C(=O)c4ccsc4)CC2)[C@@H]3C1=O 1772703162 VZAQGAPIZLBAFU-MFCZKXCZSA-N 401.488 0.834 0 50 HCAA COc1cccc(S(=O)(=O)N2C[C@H]3CN(Cc4cnc(N)nc4)C[C@]3(CO)C2)c1 1772816912 XIRVKNXNRWSOQU-DNVCBOLYSA-N 419.507 0.182 0 50 HCAA CCn1ccc(C(=O)NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)n1 1857681658 IFSCGBGFPGAIDU-GOSISDBHSA-N 403.527 0.982 0 50 HCAA COc1ncccc1CN1C[C@@H]2COC[C@]2(C(=O)NCCc2n[nH]c(=N)s2)C1 1857692168 RGELUTHFPUTNDQ-FZKQIMNGSA-N 404.496 0.162 0 50 HCAA COC1(C(=O)N2CCO[C@H](c3ccccn3)C2)CCN(CCn2cnnc2)CC1 1857698936 ODEBUWQNODRJSN-SFHVURJKSA-N 400.483 0.754 0 50 HCAA CC(=O)NCc1ccc(C(=O)N2C[C@@H]3CCN(C(=O)[C@@H]4CCNC(=O)C4)C[C@@H]32)cc1 1875329871 HNDAWUJMBIRXEQ-QYZOEREBSA-N 412.490 0.522 0 50 HCAA Cc1cc(C)n(CCN(C)C(=O)[C@@H]2CCC(=O)N(CCCN3CCOCC3)C2)n1 20910025 VNXGKVAXJXHALC-LJQANCHMSA-N 405.543 0.919 0 50 HCAA COC(=O)[C@H](CNC(=O)OC(C)(C)C)N1CCN(C(=O)N2CCOCC2)CC1 170611910 ZXTYXXIEFYCNFV-AWEZNQCLSA-N 400.476 0.123 0 50 HCAA O=C(c1onc2c1CCCC2)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 426491175 YPEIIQAJXSYCGN-LSDHHAIUSA-N 403.464 0.471 0 50 HCAA O=C(NCc1nnc2n1CCCC2)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 918604667 PEVDRTXXPDTLBU-UHFFFAOYSA-N 423.470 0.704 0 50 HCAA Cc1ccc([C@@H](C)NC(=O)CN2CCCN(S(=O)(=O)N3CCOCC3)CC2)cc1 1506423369 WMFHTKZODDOHIA-GOSISDBHSA-N 424.567 0.757 0 50 HCAA O=C(N[C@H]1CC[C@@H](NC(=O)c2cc(N3CCOCC3)no2)C1)c1cccc(O)n1 1857668547 BSAZJKYDZBKUAE-QWHCGFSZSA-N 401.423 0.693 0 50 HCAA COc1cccc(OCC(=O)N2CCC[C@@](O)(CN3CCN(C(C)=O)CC3)C2)c1 1857732299 KUKXKIDKWAXFAX-OAQYLSRUSA-N 405.495 0.592 0 50 HCAA CO[C@@H]1CN(C(=O)Cn2c(=O)oc3ccccc32)CC(=O)N(Cc2cccnc2)C1 14530550 ZPVOHNAMDHQYEJ-INIZCTEOSA-N 410.430 0.876 0 50 HCAA Cc1ncc(C(=O)N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)c(-c2ccccc2)n1 1529091960 SIPSHZTUXCDFMP-DOTOQJQBSA-N 404.492 0.776 0 50 HCAA CN=c1ncc(C(=O)NC[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)c[nH]1 1857698767 HNZKUSWNFUGNQR-SFHVURJKSA-N 416.526 0.019 0 50 HCAA COCCC(=O)N[C@@H]1CC[C@H](NC(=O)c2cc(C)nc3c2c(O)nc(=O)n3C)C1 1857705234 ZBFWNNOFWNIGRT-NEPJUHHUSA-N 403.439 0.146 0 50 HCAA COC[C@@H](Oc1cc(Cl)cc(Cl)c1)C(=O)N[C@]1(CO)CCC(=O)NC1=O 2325860451 ISZHBUQRVAVHLY-WBMJQRKESA-N 405.234 0.671 0 50 HCAA C=CS(=O)(=O)CCC(=O)NCCCCCCNC(=O)CCS(=O)(=O)C=C 4159962 AEFNALYJHQLMEY-UHFFFAOYSA-N 408.542 0.676 0 50 HCAA Cc1nnn(C23C[C@H]4C[C@@H](CC(NC(=O)[C@H]5CCCN(CC(N)=O)C5)(C4)C2)C3)n1 952971748 QMWOHINTCJCULW-BCGFPWKXSA-N 401.515 0.343 0 50 HCAA Cc1nn(CCO)cc1CN1C[C@H]2CN(Cc3cc(C4CC4)on3)C[C@]2(CO)C1 1772815333 GVIFDQDQDWMRRV-RXVVDRJESA-N 401.511 0.976 0 50 HCAA O=C1C[C@H](N2CCCCC2)C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1 4903189 OZSLNWKVBRONGY-KRWDZBQOSA-N 407.492 0.825 0 50 HCAA O=C(CCCn1nnnc1CN1CCOCC1)N1CCCC[C@@H]1CCn1cccn1 20149490 SPKHMQUVQZOZCR-GOSISDBHSA-N 416.530 0.953 0 50 HCAA C[C@@H](NC(=O)CS(=O)(=O)c1nnc(-c2cnccn2)n1C)[C@@H]1C[C@H]2CC[C@H]1C2 225684965 LJQKHAVGIILVBZ-RFGFWPKPSA-N 404.496 0.987 0 50 HCAA CS(=O)(=O)N[C@@H]1CCCN(C(=O)N[C@@H]2CC(=O)N(c3c(F)cccc3F)C2)C1 678370975 BSFQOWYPHYRDMG-VXGBXAGGSA-N 416.450 0.793 0 50 HCAA COc1ccc(F)c(CN2C[C@@H]3CN(CC(=O)N4CCOCC4)C[C@]3(CO)C2)c1 1772809711 DDFVUQFFVXKFTG-UTKZUKDTSA-N 407.486 0.419 0 50 HCAA CC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)c3ccc(N4CCOCC4)nc3)CC(=O)N21 1857708074 TVEOADPENNVMTK-ULQDDVLXSA-N 416.478 0.543 0 50 HCAA CN1CCCN(C[C@@H]2OCCN(C(=O)C3CCNCC3)[C@H]2c2cnn(C)c2)CC1 1857726346 MSIGDEDTKUNZDQ-PMACEKPBSA-N 404.559 0.326 0 50 HCAA CCc1nc(S(=O)(=O)N[C@@H]2CCN(c3cc(=O)n(C)c(O)n3)C2)cn1CC1CC1 1875346231 XJJBCEFABZVXGO-CYBMUJFWSA-N 422.511 0.212 0 50 HCAA COC[C@@H](NC(=O)c1ccc(-c2cn(C[C@@H]3COCCO3)nn2)c(F)c1)C(=O)O 1875353712 DDQUAQYKSKMMOJ-MLGOLLRUSA-N 408.386 0.329 0 50 HCAA CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc2)CC1 8048338 JOFPXJUCDVZUAO-UHFFFAOYSA-N 402.476 0.864 0 50 HCAA CCOC(=O)N1CCN(Cc2cnc(S(C)(=O)=O)n2C[C@@H]2CCCO2)CC1 20908456 ULAJTLRNHXHKSD-HNNXBMFYSA-N 400.501 0.740 0 50 HCAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3snnc3C)CC2)n1 77134184 MGFXAISOPXRICK-UHFFFAOYSA-N 402.528 0.659 0 50 HCAA NC(=O)CN1CCC[C@H](NC(=O)c2cn(-c3ccc(Br)cc3)nn2)C1 1251813344 FHVPSJZFURIFLL-LBPRGKRZSA-N 407.272 0.709 0 50 HCAA COc1ccc(-c2nc(CNC(=O)c3cc(=O)n(C)c(=O)n3C)c(C)o2)cc1O 1857706960 VBHVVDLRTTWLEN-UHFFFAOYSA-N 400.391 0.692 0 50 HCAA CC(C)(C)NC(=O)CNC(=O)C(F)(F)C(F)(F)C(=O)NCC(=O)NC(C)(C)C 2325737519 MOUOFZKZZPQFDC-UHFFFAOYSA-N 414.400 0.319 0 50 HCAA O=C(O)c1n[nH]cc1CN1CCC2(CCc3c(O)nc(N4CCOCC4)nc32)CC1 2356168111 PZDMWMJHGXVXMT-UHFFFAOYSA-N 414.466 0.920 0 50 HCAA NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 4762232 BCJNKAUKGAKPMI-QGZVFWFLSA-N 412.446 0.242 0 50 HCAA COCCO[C@@H]1C[C@@H](CO)CN(C(=O)[C@@H](C)NC(=O)c2[nH]nc3ccccc23)C1 252499462 SAZKHNDCQHVONS-RBSFLKMASA-N 404.467 0.554 0 50 HCAA Cc1cccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1 825216138 BBSXAEUYORCYOE-INIZCTEOSA-N 407.492 0.762 0 50 HCAA C[C@H]1CN(c2ccc(C(=O)N3CCS(=O)(=O)CC3)cn2)CCN1c1cnccn1 1875357146 ZXOKMVAIWUJWNP-HNNXBMFYSA-N 416.507 0.457 0 50 HCAA COC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 978973 PHWDXRGUQPGATC-KRWDZBQOSA-N 424.500 0.923 0 50 HCAA biogenic Cn1cc(CN2C[C@H](OCc3ccncc3)CN(C(=O)[C@H]3CCCO3)CC2=O)cn1 14741523 GUGJBHGKJJYOJJ-RBUKOAKNSA-N 413.478 0.750 0 50 HCAA Cn1c(CCC(=O)N2CC[C@H](O)C2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 77407715 FJCDYONWOJKDIA-AWEZNQCLSA-N 406.508 0.884 0 50 HCAA COCC(=O)N1CCN(C(=O)c2nc(C(C)C)cs2)[C@H]2CS(=O)(=O)C[C@H]21 97099103 KIFJOXNKGGPQMM-OLZOCXBDSA-N 401.510 0.363 0 50 HCAA CC1(C)COc2c(S(=O)(=O)NC[C@H]3CCC[C@@H]3NS(C)(=O)=O)cnn2C1 1475100363 WHNNKXSPFJQBFL-NEPJUHHUSA-N 406.530 0.298 0 50 HCAA Cc1ccc([C@H](C)NC(=O)CN2CCCN(S(=O)(=O)N3CCOCC3)CC2)cc1 1506423371 WMFHTKZODDOHIA-SFHVURJKSA-N 424.567 0.757 0 50 HCAA COc1cccnc1CN1C[C@H]2[C@H](NC(=O)c3cc(C)on3)CS(=O)(=O)[C@H]2C1 1857685384 UJHRPZZOSQQSLX-MJEQTWJJSA-N 406.464 0.414 0 50 HCAA COCCn1nnc([C@H]2CN(C3CCN(C(=O)c4ccncc4)CC3)CCO2)n1 1857719970 XVRVGWKNIBVIBZ-QGZVFWFLSA-N 401.471 0.393 0 50 HCAA CC[C@H]1[C@@H](C(=O)N2CCCCC2)C[C@H]2CN(C(=O)Cn3ccccc3=O)CC(=O)N21 1857727304 PMDJZVSRVIDLML-BZSNNMDCSA-N 414.506 0.699 0 50 HCAA COC(=O)[C@H](CCSC)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1 4764703 DMLNLJKQVGBZCV-AWEZNQCLSA-N 411.480 0.440 0 50 HCAA C[C@@]1(NC(=O)[C@H]2CC[C@@H](O)CC2)CCOC2(CCN(C(=O)c3cn[nH]c3)CC2)[C@H]1O 1704312609 GNVJKUYXXQATDE-SOHDHNSJSA-N 420.510 0.592 0 50 HCAA O=C1CC[C@H](C(=O)N(CCO)Cc2ccccc2)CN1CCCN1CCOCC1 23128605 RJDSSPLRFNLELS-FQEVSTJZSA-N 403.523 0.968 0 50 HCAA CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCN 71257137 QGSFECNPSLZGGT-UHFFFAOYSA-N 409.520 0.777 0 50 HCAA in-vitro COc1cccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CCNC(=O)CC3)[C@@H]4C2=O)c1 77458461 BCEHKIXLAXVDLS-UYZIEWPDSA-N 411.458 0.326 0 50 HCAA CCN1[C@@H](c2ccc(Cl)cc2)[C@@H](CNC(=O)Cn2[nH]nnc2=N)C[C@@]1(C)CO 1506396254 QDDNTBWHYXYBPF-SKDZVZGDSA-N 407.906 0.689 0 50 HCAA CN1CCC[C@@]2(C(=O)NCC3CCOCC3)CCN(C(=O)c3cn(C)cn3)C[C@H]12 1775983766 AWCJWIYGLRYIER-GHTZIAJQSA-N 403.527 0.889 0 50 HCAA CC1(C)NC(=O)N(CC(=O)N2CCN3C(=O)OC[C@@]3(Cc3ccccc3)C2)C1=O 1857678454 YXENCIZRBPVZSQ-HXUWFJFHSA-N 400.435 0.593 0 50 HCAA CC[C@]1(C(=O)N2CCC(CS(N)(=O)=O)CC2)C[C@H]2CC[C@@H]1N2CC(=O)N(C)C 1857714699 HSOHIZQLEGZIQJ-GJYPPUQNSA-N 414.572 0.235 0 50 HCAA CC1(C)CN(C(=O)COc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CCN1 2325897335 UTCGSJUXJDWPKW-HNNXBMFYSA-N 414.462 0.037 0 50 HCAA CCN1CCN(C[C@@H](O)COc2cccc(CNCCN3CCOC3=O)c2)CC1 19793025 WDGOHZBGIYLKGH-LJQANCHMSA-N 406.527 0.606 0 50 HCAA CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCN2CCOCC2)cc1 23119662 QRGGYRWLFONPNA-QZTJIDSGSA-N 416.565 0.110 0 50 HCAA O=C(NCC1CC1)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1 169780994 FNNTUKRBQZSDCT-UHFFFAOYSA-N 405.476 0.826 0 50 HCAA CN1C(=O)[C@H](CC(=O)NCC2CCN(c3cncc(N(C)C)n3)CC2)N(C)C1=O 1506412813 PBJJLWZOENAMPI-AWEZNQCLSA-N 403.487 0.158 0 50 HCAA CCCS(=O)(=O)c1ccc(C(=O)NC[C@]2(c3nccn3C)NC(=O)NC2=O)cc1 1875273597 OVEABKQUTPQVNA-GOSISDBHSA-N 419.463 0.069 0 50 HCAA CCc1ccc(C(=O)N[C@@H](CC(=O)O)Cc2cn(CCO[C@H]3CCOC3)nn2)[nH]1 1875356697 VHVRZNHWGFSCFX-ZBFHGGJFSA-N 405.455 0.790 0 50 HCAA CC(C)(C)[C@@H](NC(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)O 2325895978 NYJANVGMZVKEMN-HIFRSBDPSA-N 401.419 0.677 0 50 HCAA CC1(C)CN(C(=O)COc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CCN1 2325897336 UTCGSJUXJDWPKW-OAHLLOKOSA-N 414.462 0.037 0 50 HCAA O=C1CC[C@@H](C(=O)N2CCN(C3CCCC3)C(=O)C2)CN1CCN1CCOCC1 23129092 ROZMSGBASVHGLS-QGZVFWFLSA-N 406.527 0.171 0 50 HCAA O=C(NCCCN1CCOCC1)c1ccc(C(=O)NCCCN2CCOCC2)cc1 20149540 NEVLPXWNBQHYCS-UHFFFAOYSA-N 418.538 0.591 0 50 HCAA CN(Cc1ccncn1)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(CCN4CCCCC4)C(=O)[C@H]13)O2 77538420 YVEAUIOWHSOBAJ-OZIGNCPNSA-N 411.506 0.703 0 50 HCAA COCC(=O)N1CCN(CCCOc2ccc(F)cc2)[C@H]2CS(=O)(=O)C[C@H]21 97568999 FNZUCACSOQQNRD-DLBZAZTESA-N 400.472 0.551 0 50 HCAA Cc1noc(CC2CCN(C(=O)[C@@H]3CNC[C@@H](C(=O)N4CCOCC4)C3)CC2)n1 247942016 GWCOXYDYAXARFK-IRXDYDNUSA-N 405.499 0.244 0 50 HCAA Cc1cc(O)cc(=O)n1CCC(=O)N(Cc1cccnc1)[C@H]1CCS(=O)(=O)C1 438000371 HKKDYBIIUQARIS-INIZCTEOSA-N 405.476 0.863 0 50 HCAA COCCN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CCC1=O 824412398 NKWLPKHJZQEORE-QGZVFWFLSA-N 423.535 0.713 0 50 HCAA Cc1noc(-c2ccc(S(=O)(=O)N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)o2)c1C 1616117202 PANUSWMVSHGIMR-NEPJUHHUSA-N 401.466 0.311 0 50 HCAA COc1cc(NC(=O)CN2CCCN(C(=O)[C@@H]3CNC(=O)C3)CC2)cc(OC)c1 1772815756 VMBSFNUIZSDSAJ-AWEZNQCLSA-N 404.467 0.313 0 50 HCAA Cn1ccnc1CN1C[C@@H]2CN(S(=O)(=O)c3ccccc3C(=O)O)C[C@@]2(CO)C1 1772819292 SAYLFCYEFAOFMP-AUUYWEPGSA-N 420.491 0.233 0 50 HCAA CC(C)N1CCNC(=O)[C@@H]1CC(=O)N1CCC2(CCc3c(O)nc(=N)[nH]c32)CC1 1857739354 OWBDUNXKNCRAJK-AWEZNQCLSA-N 402.499 0.000 0 50 HCAA C[C@@H]1CC(=O)N[C@@H]1C(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1ccnc2[nH]ncc12 1875359760 PASLTPSDQBFUPF-WDJSQZHISA-N 418.457 0.995 0 50 HCAA CCN1C[C@@H](C(=O)N2CCC[C@@H](NC(=O)c3cccc(C(N)=O)n3)C2)CCC1=O 2325864452 OZRHDBRUPHTJSX-UONOGXRCSA-N 401.467 0.160 0 50 HCAA O=C(c1cn(CCCNS(=O)(=O)c2ccc(F)cc2)nn1)N1CCSCC1 15000551 UAHICFCXYHODQB-UHFFFAOYSA-N 413.500 0.975 0 50 HCAA COc1ccc(S(=O)(=O)N2CC(NC(=O)N(C)CCCn3ccnc3)C2)cc1 253425837 WDAHIBIGKCAGPW-UHFFFAOYSA-N 407.496 0.996 0 50 HCAA COCCNC(=O)[C@@H]1C[C@@H]2CN(C(=O)CSC)CC(=O)N2[C@@H]1c1ccccc1 1857682700 LXSOSLGCNPXWFW-GPMSIDNRSA-N 405.520 0.913 0 50 HCAA Cc1nn(C)c(C)c1CCNC(=O)CC(O)CC(=O)NCCc1c(C)nn(C)c1C 2325723901 RXGFOWLQMFYYFU-UHFFFAOYSA-N 418.542 0.546 0 50 HCAA C[C@]1(NC(=O)COc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CCCNC1 2325896657 CUYQNOSNJFYKGU-VFNWGFHPSA-N 414.462 0.085 0 50 HCAA Cc1nc(CSCC(=O)OCc2nnnn2-c2ccc(S(C)(=O)=O)cc2)no1 170652709 PLPUVZQUBWYUDB-UHFFFAOYSA-N 424.464 0.734 0 50 HCAA CCCN1C[C@@H](NS(=O)(=O)c2ccc(NS(=O)(=O)N(C)C)cc2)CC1=O 670469157 JLDZJJDYXWIXPS-ZDUSSCGKSA-N 404.514 0.194 0 50 HCAA CC(=O)OC[C@H]1O[C@@H](SC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 39945886 CFAJEDWNNGFOQV-CWVYHPPDSA-N 406.409 0.349 0 50 HCAA CCCN1CCN(C(=O)c2ccc3c(=O)n(C)cnc3c2)[C@H]2CS(=O)(=O)C[C@H]21 95531047 UDBQAOPOUKNXSE-SJORKVTESA-N 404.492 0.267 0 50 HCAA O=C(CCS(=O)(=O)c1ccccc1)N1C[C@@H]2CN(Cc3cnc[nH]3)C[C@@]2(CO)C1 1772809297 RUKVXJAHRITDJE-JXFKEZNVSA-N 418.519 0.526 0 50 HCAA COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1ccncc1)CCCNC2=O 1857699885 CDIDYQFHKPKTME-UHFFFAOYSA-N 412.446 0.861 0 50 HCAA CC(C)(CCC(=O)O)NC(=O)c1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2 2325895656 GCZVMOTWSCCGAR-CQSZACIVSA-N 401.419 0.821 0 50 HCAA CCN1CCN(C[C@H](O)COc2ccc(CN3CCN(C)CC3)cc2OC)CC1 20782662 VRGBPVLRWQEAMY-FQEVSTJZSA-N 406.571 0.820 0 50 HCAA Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)N3CCN(C)C(=O)C3)[C@H]4C2=O)cc1C 77456738 AHNUCLMPDIJZLX-USKVXJDGSA-N 409.486 0.886 0 50 HCAA O=C(NCCN1CCNC1=O)[C@@H]1CCCN(C2CCN(Cc3ccncc3)CC2)C1 82107917 WCVKFMINFDHOPE-LJQANCHMSA-N 414.554 0.899 0 50 HCAA Cc1ccccc1[C@@]1(CC(=O)N2CCC[C@@H](O)C2)CC(=O)N(CCN(C)C)C1=O 299775316 IBOSYBQBURHXNH-VGOFRKELSA-N 401.507 0.927 0 50 HCAA Cc1nonc1C(=O)N1CC[C@]2(C(=O)NCCn3cccn3)CCCN(C)[C@H]2C1 1800413194 CYUFTNYDPYQEET-HNAYVOBHSA-N 401.471 0.317 0 50 HCAA CN(C)C(=O)C[C@H]1CN2C[C@H](NC3CCN(C(=O)c4ccncc4)CC3)C[C@H]2CO1 1857695199 ZJUHOEAVRQSYNT-AABGKKOBSA-N 415.538 0.596 0 50 HCAA O=C(CCCn1cncn1)N1CCO[C@@H](CN2CCOCC2)[C@@H]1c1cccnc1 1857735060 FNFUHPFTBMHAFU-ICSRJNTNSA-N 400.483 0.754 0 50 HCAA COCCN=c1[nH]c2cc(C(=O)N3CCN4[C@@H](C5CC5)COC[C@H]4C3)ccc2n1C 1875250088 WULDTTUWGFXEGK-YLJYHZDGSA-N 413.522 0.989 0 50 HCAA O=C(NCCn1cnnc1C1CC1)C1(C(=O)NCCn2cnnc2C2CC2)CCC1 2325740520 LOPFKJOOKLUEJJ-UHFFFAOYSA-N 412.498 0.727 0 50 HCAA O=C(NCc1cccc(N2CCCCC2=O)c1)C(=O)N1CCC[C@H](OCCO)C1 2325711815 GIMGYPCJVHFMQL-SFHVURJKSA-N 403.479 0.820 0 50 HCAA CCN1C[C@@H](C(=O)N2CCCC[C@H](NC(=O)c3cc(C(N)=O)ccn3)C2)CCC1=O 2325864431 OLFLOEFSNNYIDT-HOTGVXAUSA-N 415.494 0.550 0 50 HCAA CCOCC(=O)N1CCC(C(=O)N2CCC[C@]3(CCc4c[nH]c(=N)nc43)C2)CC1 2356145029 XSBULAUQLWSSFH-NRFANRHFSA-N 401.511 0.971 0 50 HCAA CCN(CC)CC(=O)N1CCC(N2CCC[C@H](C(=O)N3CCN(C)CC3)C2)CC1 71551676 KZXKCJHSTJLXTB-IBGZPJMESA-N 407.603 0.805 0 50 HCAA CS(=O)(=O)CCNC(=O)[C@@H]1CCCN(C2CCN(Cc3ccncc3)CC2)C1 91461785 OSIODUZWFDUPBP-GOSISDBHSA-N 408.568 0.919 0 50 HCAA CCOCC(=O)N1CC(=O)N2[C@@H](C[C@H](C(=O)NCc3cc[nH]n3)[C@@H]2CC(C)C)C1 1857708368 QBDFQNANSVOHDM-ULQDDVLXSA-N 405.499 0.536 0 50 HCAA COc1ccc(S(=O)(=O)N2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)cc1OC 1857731743 ZAQHMLJFSLNZPN-ZENOOKHLSA-N 404.510 0.052 0 50 HCAA Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=c3/sc4n(c3=O)CCCN=4)o2)cc1 2959750 YIBICQPVCXJYKO-GZTJUZNOSA-N 424.482 0.918 0 50 HCAA CCn1ccnc1CNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)cc1OC 13594020 FWSSQYQTONOIKG-KRWDZBQOSA-N 415.494 0.927 0 50 HCAA CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1 65363674 NJYWNNFSAZWERA-OAHLLOKOSA-N 415.537 0.191 0 50 HCAA CC(C)Cc1cc(C(=O)N2CCCN(C(=O)CC[C@@H]3NC(=O)NC3=O)CC2)n[nH]1 1529152842 ZJKIQZQPZBIRDT-AWEZNQCLSA-N 404.471 0.271 0 50 HCAA O=C(CCS(=O)(=O)c1ccccc1)N1C[C@H]2CN(Cc3cnc[nH]3)C[C@@]2(CO)C1 1772809300 RUKVXJAHRITDJE-UZLBHIALSA-N 418.519 0.526 0 50 HCAA CC(=O)Nc1cnc(O)c(C(=O)Nc2cccc(NC(=O)NCCC(N)=O)c2)c1 2325862740 GMJNIQURVZAXIP-UHFFFAOYSA-N 400.395 0.995 0 50 HCAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc2c(s1)C1(CCNCC1)OCC2 2356160478 UKHUGAYTMJTFBC-CHWSQXEVSA-N 400.522 0.441 0 50 HCAA COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H](C)Cn1cccn1)CC2 95519313 RCDKEOKONZGUOS-OAHLLOKOSA-N 400.483 0.791 0 50 HCAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(C(=O)[C@@H]2C=CCN2)CC1 95527438 XWGWLXSUUHAMBA-SFHVURJKSA-N 403.479 0.969 0 50 HCAA Cn1cc([C@@H]2C[S@@](=O)CCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cn1 170613267 XNSRWSYWEIGGQM-OQRWROFFSA-N 423.520 0.105 0 50 HCAA COCCN1CC[C@@H](CN(C)S(=O)(=O)c2ccc3nc(O)n(C)c(=O)c3c2)C1 952962387 CPKDOCKGGYHYOC-ZDUSSCGKSA-N 410.496 0.228 0 50 HCAA O=C(CC1=CCCC1)N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)Cc3cccnc3)C[C@@H]12 1857685895 YZZJVADRTMMGQP-KSZLIROESA-N 403.504 0.865 0 50 HCAA O=C1CCCN(C(=O)[C@H]2CCOC2)CCCNC(=O)c2ncccc2OCCN1 1857706451 SHIYPWASZKGMPG-HNNXBMFYSA-N 404.467 0.355 0 50 HCAA COC(=O)CC(C)(C)NC(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)OC(C)(C)C)C2 1875302183 CSDWOWSJFMYBOR-LBPRGKRZSA-N 418.512 0.869 0 50 HCAA O=C(N[C@H]1C[C@H](C(=O)NCCN2CCCCC2)C[C@@H]1O)c1cn2cccnc2n1 2100556951 LJPDTRFTKWTOQS-ZOBUZTSGSA-N 400.483 0.201 0 50 HCAA O=C(CCNC(=O)[C@H]1CC=CC[C@H]1C(=O)N1CCOCC1)NCc1cccnc1 170603272 LWTUWVHBVOOLFJ-ZWKOTPCHSA-N 400.479 0.645 0 50 HCAA C[C@H](CC(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1)c1ccc(F)cc1F 170604626 IQOBMRJPRPDGTD-GFCCVEGCSA-N 407.421 0.947 0 50 HCAA 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COC(=O)CCn1ccc(=NC(=O)NCCS(=O)(=O)NC2CCCCC2)[nH]1 2325852548 KQMZIBQKUDEHJQ-UHFFFAOYSA-N 401.489 0.242 0 50 HCAA CN(CC[C@@H](O)c1ccccc1)C(=O)CCCn1nnnc1CN1CCOCC1 19228437 ZJJBZTXIKWVABG-GOSISDBHSA-N 402.499 0.868 0 50 HCAA COc1cc(N2C[C@H](C(=O)N3CCn4ncnc4C3)CC2=O)cc(OC)c1OC 170598493 VURISVABUVYFNM-GFCCVEGCSA-N 401.423 0.699 0 50 HCAA COC(=O)[C@@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)OC)C(C)C)CC1)C(C)C 886024602 NHPIUBQUHPVJGR-KBPBESRZSA-N 400.476 0.418 0 50 HCAA COCCC(=O)N1C[C@@H]2CN(C(=O)c3ccc(Cn4cccn4)o3)C[C@]2(CO)C1 1772707714 VBHZOJLTWHCTFQ-QRWLVFNGSA-N 402.451 0.454 0 50 HCAA O=C1CN(C[C@H]2CNCCOC2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857710733 MMNRSDSBHSYXRS-OAHLLOKOSA-N 424.929 0.507 0 50 HCAA COc1ccccc1-n1cc(C(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)cn1 1875247691 OJVWVNYRVVHEGW-LSDHHAIUSA-N 408.480 0.517 0 50 HCAA C[C@H]1CN(Cc2nnnn2CC(=O)N2CCC(O)(c3ccccc3)CC2)C[C@@H](C)O1 19840452 NWKMCMAWBRXRCG-CALCHBBNSA-N 414.510 0.793 0 50 HCAA CCOC(=O)N1CCC(NC(=O)C[C@H]2C(=O)NCCN2Cc2cccnc2)CC1 55182464 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COCC(=O)N1C[C@@H]2CN(C(=O)c3cc(C)nc4c3c(C)nn4C)C[C@@]2(CO)C1 1772708210 AJILSPHQJUIPSQ-JLTOFOAXSA-N 401.467 0.124 0 50 HCAA CS(=O)(=O)N1C[C@@H]2CN(C(=O)CCn3cnnn3)C[C@]2(CCc2ccccc2)C1 1772816629 XMUDHRZSIPTTSY-PKOBYXMFSA-N 418.523 0.416 0 50 HCAA Cc1cnc(CN2C(=O)C[C@H]3[C@@H]2CCN3C(=O)c2ccc(-c3nnn(C)n3)cc2)cn1 1857686041 FSBQJIANQAUVHG-ROUUACIJSA-N 418.461 0.991 0 50 HCAA CCOc1ccc2nc(N3C[C@H](C(=O)NCc4nc(=N)[nH][nH]4)CC3=O)sc2c1 1857725598 FBEWGQFVKDMYSK-SECBINFHSA-N 401.452 0.895 0 50 HCAA CN(C)c1nc2c(c(N3CCC[C@@](O)(CN4CCCNC(=O)C4)C3)n1)CCCC2 1857736527 KYYCFVWEEMWLEY-OAQYLSRUSA-N 402.543 0.575 0 50 HCAA COC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1 1875263677 ROXMLHFYFRETOS-INIZCTEOSA-N 412.512 0.294 0 50 HCAA Cn1nnnc1SCC(=O)N1CCC[C@H]1c1cn(Cc2ccoc2C(=O)O)nn1 1875356340 UJVKFXCBLLEDNP-LBPRGKRZSA-N 418.439 0.597 0 50 HCAA Cc1nc(N2CCOCC2)cc(N2CCN(S(=O)(=O)c3cccnc3)CC2)n1 65362808 BXUXMWFJLGHLDY-UHFFFAOYSA-N 404.496 0.528 0 50 HCAA CN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ncn2)CC1 82230444 YTQCRMVYEODGRV-UHFFFAOYSA-N 420.514 0.878 0 50 HCAA COc1ccccc1/C=C/CN1CCNC(=O)[C@H]1CC(=O)N1CCCN(C=O)CC1 55357766 UWSPXXIOOPAGJE-ZLHKHBAESA-N 414.506 0.590 0 50 HCAA NC(=O)N1CCC[C@H]1C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1 95498371 SSYSYDQLKAFQEO-HNNXBMFYSA-N 400.483 0.565 0 50 HCAA O=C1NC(=O)[C@@H]2[C@@H]1[C@H](c1ccccc1)N1[C@@H]3C(=O)NC(=O)[C@H]3[C@H](c3ccccc3)N21 238950669 ZGOMYWGKPKIJLV-QQCJEOGWSA-N 402.410 0.298 0 50 HCAA O=C(O)[C@@H]1CCCN(S(=O)(=O)NC23C[C@H]4C[C@@H](C2)CC(n2ncnn2)(C4)C3)C1 670470934 WWTNYQTVXGSXNF-AUPQCFOMSA-N 410.500 0.352 0 50 HCAA O=C(NC[C@H]1CCCN(c2ncnc3[nH]cnc23)C1)c1ccc(-n2cnnn2)cc1 1506411329 QDMVTEKEAPSLGA-CYBMUJFWSA-N 404.438 0.975 0 50 HCAA CCOCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CCc1ccc(F)c(F)c1 1772809210 PCMFFILHHBVTDI-HUUCEWRRSA-N 404.435 0.332 0 50 HCAA COc1ccc([C@@H]2[C@H](C(N)=O)C[C@@H]3CN(C(=O)[C@H]4CC[C@H](O)CC4)CC(=O)N23)cc1 1857687736 BUDHBLIQOXCGQD-RSCNAKIRSA-N 415.490 0.832 0 50 HCAA CC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4cnc(N5CCOCC5)nc4)[C@@H]2CC(=O)N13 1857735532 QYTHFXKZMBPTAN-YRNRMSPPSA-N 401.467 0.511 0 50 HCAA Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)n1 842269 VWKXRADRCYQFAQ-AWEZNQCLSA-N 410.434 0.666 0 50 HCAA Cn1c(=O)c2c(ncn2C[C@@H](O)CNc2ccc(Br)cc2)n(C)c1=O 2463771 CWAXPRVVZNKENS-LBPRGKRZSA-N 408.256 0.669 0 50 HCAA biogenic CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@@H]2O[C@H]1n1cnc2c(O)nc(N)nc21 256834015 WDVIGZGWJSZZDQ-WRFAVKNTSA-N 415.299 0.239 0 50 HCAA O=C1CN(c2ncnc3c2ncn3C2CC(CO)(CO)C2)CN1CC(F)(F)F 888097871 RKHZYWDUVCALSV-UHFFFAOYSA-N 400.361 0.301 0 50 HCAA O=C(NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1)c1ccc(CO)o1 1857666011 WDEHFPCKNIDMEH-GOSISDBHSA-N 405.495 0.851 0 50 HCAA Cc1cnn(C)c1-c1cn(-c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)nn1 1875356415 VDKWKWMVBMUFPS-INIZCTEOSA-N 405.418 0.737 0 50 HCAA CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cccnc3)c2)CC1 12379415 LBRJVUHSILIHFN-UHFFFAOYSA-N 402.476 0.864 0 50 HCAA CC(=O)O[C@@H]1C[C@@]23C[C@](C)(O)[C@@H](CC[C@@H]2[C@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]21O)[C@@H]3O 256354611 FJISLLRXVSQIES-QEMFFBESSA-N 410.507 0.756 0 50 HCAA biogenic Cc1cncc(C(=O)N2C[C@@H]3CN(CCCS(=O)(=O)N(C)C)C[C@@]3(CO)C2)c1 1772816062 GFYKMPMGSVLDFI-HKUYNNGSSA-N 410.540 0.038 0 50 HCAA Cc1nsnc1C(=O)N1C[C@@H]2CN(C(=O)c3n[nH]c4c3CCCC4)C[C@]2(CO)C1 1772819217 HIYUYTJQFBTISQ-BLVKFPJESA-N 416.507 0.655 0 50 HCAA CC(=O)N1CCC[C@@]2(C(=O)NC3CCN(c4cnccn4)CC3)CCN(C)C[C@H]12 1800416054 OWGBQCZJTOSPCX-GHTZIAJQSA-N 400.527 0.894 0 50 HCAA CCCN=c1ncc(CN2C[C@@H]3COC[C@]3(C(=O)NCc3cscn3)C2)c[nH]1 1857703676 VWYKGMLHWHNQKE-DNVCBOLYSA-N 402.524 0.942 0 50 HCAA COC(=O)[C@H]1C[C@H]2CN(C(=O)Cn3ccccc3=O)CC(=O)N2[C@H]1c1ccccc1 1857739377 PONOCNWLVZFGKW-FIKGOQFSSA-N 409.442 0.822 0 50 HCAA O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 20511921 AMADVSLBSYFFQS-UHFFFAOYSA-N 417.915 0.423 0 50 HCAA NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1 55142378 AEYBMSQMVRKMAQ-UHFFFAOYSA-N 402.476 0.731 0 50 HCAA CN1CCN(c2cc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)ncn2)CC1 72115603 AOZXYYJVQNMCKU-UHFFFAOYSA-N 420.514 0.878 0 50 HCAA CC1(C)Cc2c(sc3c2c(=O)n(CCO)c(=O)n3CC(=O)N2CCCC2)CO1 6670348 ZSTQPLYQIWARRM-UHFFFAOYSA-N 407.492 0.691 0 50 HCAA COc1ccc(CCN2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5ON=C(C(=O)O)[C@@H]45)[C@H]3C2=O)cc1OC 247867281 BGTZBWJPVIPYKC-YKQXGFPVSA-N 414.414 0.953 0 50 HCAA CN1CCN(CCCNC(=O)C(F)(F)C(=O)N2CCOCC2)[C@H](c2ccccc2)C1 253426908 BWLRLYAGBFDPSR-SFHVURJKSA-N 424.492 0.976 0 50 HCAA O=C1CCCN1C1CCN(c2ncnc3c2ncn3C2CC(CO)(CO)C2)CC1 1875269209 MPIXOEJUFVALOT-UHFFFAOYSA-N 400.483 0.723 0 50 HCAA CCn1ccc(=NC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)[nH]1 2325886703 FQEWCHJYXQYEOY-HNNXBMFYSA-N 410.434 0.408 0 50 HCAA N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O 2325895719 HNSQWNXHFXIENR-QWFCFKBJSA-N 418.453 0.802 0 50 HCAA C[C@]1(NC(=O)COc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CCCNC1 2325896655 CUYQNOSNJFYKGU-BTYIYWSLSA-N 414.462 0.085 0 50 HCAA CN(CCCN1CCOCC1)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)c(F)c1 23128527 GWMBXRFKTLMDDH-LJQANCHMSA-N 424.492 0.836 0 50 HCAA COC(=O)C1(O)CCN(c2ncnc3c2ncn3CC2(CO)CCOCC2)CC1 1875269176 LITDAASBCRHXCD-UHFFFAOYSA-N 405.455 0.120 0 50 HCAA CN1C(=O)N(C)C2(CCN(C(=O)[C@H]3OCC(=O)N[C@@H]3c3ccccc3)CC2)C1=O 2356148294 PODRJZAKXOXBST-CVEARBPZSA-N 400.435 0.128 0 50 HCAA Cn1c(=O)c2c(nc(N(CCO)CCO)n2Cc2cccc3ccccc23)n(C)c1=O 796288 LGMCHMNAKDMFEQ-UHFFFAOYSA-N 423.473 0.426 0 50 HCAA CCN(C)[C@@H]1CCN(S(=O)(=O)c2ccc(OC)c([C@]3(C)NC(=O)NC3=O)c2)C1 252516590 USRCMXCVNRKBHJ-XIKOKIGWSA-N 410.496 0.465 0 50 HCAA O=C(NCC1CCN(C(=O)CN2CCN(c3ncccn3)CC2)CC1)C1CCC1 952977693 KTURBRYIRKBFEV-UHFFFAOYSA-N 400.527 0.754 0 50 HCAA