smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)c1O 247932333 SVCJZVBCCUKRQI-FZKCQIBNSA-N 400.362 1.443 10 50 HDCA CC(C)(C)OC(=O)COCCOCCOCCOCCOCCOCCN=[N+]=[N-] 136950662 FWZLCXSEDMBOJP-UHFFFAOYSA-N 421.491 1.738 10 50 HDCA C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccc(N2CCOCC2)cc1 72437770 YAEGZPPMQDOLRF-SJLPKXTDSA-N 424.567 1.219 10 50 HDCA Cc1ccc(N2NC(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 8438766 PPOBXYNASSSNJU-UYRXBGFRSA-N 422.466 1.895 10 50 HDCA COc1ccc(CN2CCc3nnc(CNC(=O)c4ccccn4)n3CC2)c(O)c1 19225398 XYJJDTDGPXAAJI-UHFFFAOYSA-N 408.462 1.376 10 50 HDCA COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(N)=O 2958290 JXPAXKQXXOVCPM-OQLLNIDSSA-N 409.398 1.221 10 50 HDCA COc1ccc([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c(O)c1 169693108 BAAZBPOREHGYMT-MSQSPTIYSA-N 410.426 1.690 10 50 HDCA O=C(O)Cc1c(/C=C/C(=O)O[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O 14690030 KFCMFABBVSIHTB-GIZXNFQBSA-N 418.354 1.388 10 50 HDCA endogenous,in-man O=C(O)CN1C(=O)C[C@H](N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)C1=O 19879231 PKZFPKQRXLWAAO-QIMWGGGBSA-N 410.860 1.753 10 50 HDCA O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCC(=O)N1CCOCC1 12731632 MRLJBASOVPJJIA-JXAWBTAJSA-N 407.426 1.386 10 50 HDCA COc1cccc(N2C(=O)C[C@H](N3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)c1 100506355 SLXVGPUWCBQXGK-SFHVURJKSA-N 409.442 1.878 10 50 HDCA COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 802551 NQMTYANUUAMCPM-UHFFFAOYSA-N 421.494 1.804 10 50 HDCA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)O 2308869 XCJYMSZIGLGSKB-RIYZIHGNSA-N 414.345 1.964 10 50 HDCA COc1ccc(O)c([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1 247957360 PBTRMFPXAIATPQ-QLDGJZPUSA-N 410.426 1.690 10 50 HDCA COc1ccc(N2CC3(CN(C(=O)[C@@H]4CC(=O)N(Cc5ccncc5)C4)C3)C2)cc1 2100548105 UPCAHEBSGPOZAO-GOSISDBHSA-N 406.486 1.788 10 50 HDCA CCN(CC)Cc1cc(CN[C@H]2C[C@H]3C(=O)N4CCC[C@@H]4C(=O)N3C2)ccc1OC 14746087 BFPODXGSSDZQRI-ZCNNSNEGSA-N 414.550 1.601 10 50 HDCA COc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1 5102308 KVZTVEVPFAUUHC-UHFFFAOYSA-N 412.398 1.911 10 50 HDCA COc1ccc(CN/C=C2/C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)cc1 2892758 UBWYAGJIWIKACL-VBKFSLOCSA-N 411.414 1.969 10 50 HDCA COc1ccc(CN2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)c(O)c1 20774062 PANBZXDTTANUIW-UHFFFAOYSA-N 411.462 1.616 10 50 HDCA COc1ccc(N2CCN(C(=O)CC[C@]3(CCC(=O)O)CCC(=O)N3)CC2)cc1 218355501 IAQSULKKCLYXHU-NRFANRHFSA-N 403.479 1.638 10 50 HDCA CN(C)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN(C)C)cc1C2=O 5707046 JXXKXVXVTVFNRY-UHFFFAOYSA-N 408.458 1.462 10 50 HDCA NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21 6229488 GNXFLNHOQHESBU-PQJBRBTKSA-N 403.485 1.269 10 50 HDCA COc1ccccc1C(=O)NCc1nnc2n1CCN(Cc1ccccc1O)CC2 14885730 RDHFLBMOXBGFKS-UHFFFAOYSA-N 407.474 1.981 10 50 HDCA O=C1/C(=C\NCCN2CCNCC2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 100408688 KEFUBTQBLJHIQR-QXMHVHEDSA-N 424.452 1.940 10 50 HDCA COc1ccc(N2CCN(c3c(NCC4(N(C)C)CCCC4)c(=O)c3=O)CC2)cc1 218291785 CHLAHZFRVLXZIP-UHFFFAOYSA-N 412.534 1.904 10 50 HDCA Cc1cc(O)c(-c2ccc3c(O)nc(=O)n(CCc4ccc(O)c(O)c4)c3n2)c(=O)o1 1848443083 UUZFGJDKGCPHLE-UHFFFAOYSA-N 423.381 1.785 10 50 HDCA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](c2ccccc2O)N[C@H]3C(=O)O)cc1 245329526 ZZRTYDXLUMXEMY-XLAORIBOSA-N 424.409 1.472 10 50 HDCA CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)CC1 12729706 ZILPGRNSNCBWKH-LGMDPLHJSA-N 415.446 1.827 10 50 HDCA C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]21 239309588 HSXYIUUNZBZRFB-MFCZKXCZSA-N 411.370 1.594 10 50 HDCA O=C(Cn1nnnc1CN1CCCCCC1)NCc1ccc(N2CCOCC2)cc1 11937716 GKRREOVHBFKJMA-UHFFFAOYSA-N 413.526 1.202 10 50 HDCA CO[C@H]1C[C@H](C(=O)NCc2ccc(N3C[C@@H](C)O[C@H](C)C3)c(F)c2)N(C(C)=O)C1 225547003 KABAZMBKWWHMCK-MJPMAJQWSA-N 407.486 1.691 10 50 HDCA COc1ccc(N2CCN(c3nc4nonc4nc3N3CCOCC3)[C@@H](C)C2)cc1 11668104 ALOSHELBDYVAFB-AWEZNQCLSA-N 411.466 1.573 10 50 HDCA COCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-] 83253932 ANQOCZRUHGJYCX-UHFFFAOYSA-N 409.480 1.059 10 50 HDCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1 6492069 MLTAZXJWHOHOPP-WJDWOHSUSA-N 420.425 1.515 10 50 HDCA CCOC(=O)C1CCN(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)CC1 1163852 GXGRTZMQRDFBNY-PTNGSMBKSA-N 405.451 1.732 10 50 HDCA Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 2971445 BKWHPZHBDAHKRZ-UHFFFAOYSA-N 413.411 1.405 10 50 HDCA O=C1NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C(=O)N1 2784833 USJGMJUXANTUOF-UHFFFAOYSA-N 406.803 1.857 10 50 HDCA CN1CCN(NC(=O)CN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1 1221144 VVDQTPVCIBWQID-UVTDQMKNSA-N 410.952 1.820 10 50 HDCA O=C(Cn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21)NCc1ccco1 883491 XRKCFGRPMIVKRA-UHFFFAOYSA-N 408.439 1.465 10 50 HDCA COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3Cc3ccoc3)CC2)cc1 55326101 UUXGYSPFAIYBGD-HXUWFJFHSA-N 412.490 1.328 10 50 HDCA COc1cccc([C@@H]2N[C@](CCSC)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1O 169294050 XIJJZKASKOJNGG-XGKMFUNXSA-N 422.503 1.631 10 50 HDCA biogenic,in-vitro COc1ccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c(O)c1 12077804 CRPPALCXHBFWPB-SFHVURJKSA-N 423.539 1.297 10 50 HDCA CN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)CC1 13427379 CDYXBIHFBKEFID-QBFSEMIESA-N 401.517 1.277 10 50 HDCA CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)CN2C(=O)c3cccnc3C2=O)cc1 2325725599 WZJWGYYYJAUYEX-SFHVURJKSA-N 422.485 1.951 10 50 HDCA CNC(=O)[C@@H]1CN(Cc2ccc(Cl)c(I)c2O)CCO1 170609070 JLHSQWHJTKCDPO-JTQLQIEISA-N 410.639 1.597 10 50 HDCA COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OS(C)(=O)=O 2990048 VCMIJNPDXZFEIK-IZZDOVSWSA-N 403.459 1.319 10 50 HDCA C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]21 15218631 HSXYIUUNZBZRFB-ROYATCLZSA-N 411.370 1.594 10 50 HDCA COc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N3C2)cc1Cn1cccn1 14749254 VPURQEXKEUATQH-BJLQDIEVSA-N 411.506 1.154 10 50 HDCA COc1ccc(N2CC3(CN(C(=O)[C@H]4CC(=O)N(Cc5ccncc5)C4)C3)C2)cc1 2100548108 UPCAHEBSGPOZAO-SFHVURJKSA-N 406.486 1.788 10 50 HDCA COc1ccc(N2CCN(C(=O)CN(c3ccccc3F)S(C)(=O)=O)CC2)cc1 916347 NGQQWHJDXCDNAK-UHFFFAOYSA-N 421.494 1.949 10 50 HDCA COc1ccc(S(=O)(=O)Oc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1 2807032 DSHNMBLSUQRKEV-UHFFFAOYSA-N 402.384 1.212 10 50 HDCA CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 67613541 ZBPUCRYGMVAJQN-UHFFFAOYSA-N 402.520 1.875 10 50 HDCA CCS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)C1 65561684 HYSVNWHRYPJHBM-WMZOPIPTSA-N 409.552 1.762 10 50 HDCA COCCN1C(=O)/C(=C/c2c(NCCO)nc3c(C)cccn3c2=O)SC1=S 2990755 LOKDIHWZXHXYJN-RAXLEYEMSA-N 420.516 1.255 10 50 HDCA O=C1/C(=C/NCCN2CCNCC2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 100478155 HWNPCFWECZYJOM-CAPFRKAQSA-N 420.473 1.724 10 50 HDCA COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OS(=O)(=O)c1ccc(C)cc1 2954545 HZFZTPXKKQJXFG-UHFFFAOYSA-N 416.411 1.521 10 50 HDCA COC(=O)CC[C@H]1CN(Cc2cc(OC)ccc2O)CC[C@H]1N1CCN(C)CC1 20453024 JMPKMAKIXBEISU-FXAWDEMLSA-N 405.539 1.792 10 50 HDCA C[C@H](NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1)c1ccc(N2CCOCC2)cc1 72119239 VWARZHNMKAIZNW-INIZCTEOSA-N 424.567 1.219 10 50 HDCA Cc1ccc2nc(N3CCOCC3)c(/C=C3/SC(=S)N(C)C3=O)c(=O)n2c1 33316086 VHDYWQSYLNFJHY-UKTHLTGXSA-N 402.501 1.671 10 50 HDCA O=C1N=C(O)/C(=C\N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1 17223217 PCGQGIYCBXXXPJ-BJMVGYQFSA-N 404.385 1.886 10 50 HDCA NC(=O)c1cccnc1N1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)CC1 952862141 MQVBFSACLJOCIA-UHFFFAOYSA-N 409.490 1.700 10 50 HDCA CN1CCN([C@@H]2CCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C[C@H]2O)CC1 19228731 BPIIPBUGTOFONU-WOJBJXKFSA-N 402.539 1.067 10 50 HDCA C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]21 169684082 HSXYIUUNZBZRFB-NLDJYOPPSA-N 411.370 1.594 10 50 HDCA COc1ccc([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c(O)c1 4580329 BAAZBPOREHGYMT-ORGXJRBJSA-N 410.426 1.690 10 50 HDCA COc1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(C(=O)O)cc4)C3=O)CC2)cc1 100767615 CBUZWBKEEMHEHO-IBGZPJMESA-N 409.442 1.848 10 50 HDCA COc1ccc(C(=O)Oc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2OC)cc1 1175656 GXONMAISILWXEV-UHFFFAOYSA-N 412.423 1.837 10 50 HDCA C[C@H]1NC(=O)N[C@H]1CCCCCC(=O)NCCOCCOCCOCCN=[N+]=[N-] 390835882 JIQVKRRASYKCEL-CVEARBPZSA-N 414.507 1.483 10 50 HDCA COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3Cc3ccoc3)CC2)cc1 55326103 UUXGYSPFAIYBGD-FQEVSTJZSA-N 412.490 1.328 10 50 HDCA CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CN2C(=O)c3cccnc3C2=O)cc1 2325725598 WZJWGYYYJAUYEX-GOSISDBHSA-N 422.485 1.951 10 50 HDCA COc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc(I)c1O 1221314 LNZKYMWPACKUFT-XVNBXDOJSA-N 402.144 1.097 10 50 HDCA Cc1c(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc2n1CC(N)=O 15800163 MMYPKFUEMTTZOY-SXGWCWSVSA-N 406.398 1.690 10 50 HDCA COc1ccc(O)c([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1 169697338 PBTRMFPXAIATPQ-MSQSPTIYSA-N 410.426 1.690 10 50 HDCA C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccc(N2CCOCC2)cc1 72437769 YAEGZPPMQDOLRF-FUHWJXTLSA-N 424.567 1.219 10 50 HDCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3CCN(C)CC3)nc12 13424040 QKHHEDLWKPLLPT-KAMYIIQDSA-N 415.544 1.586 10 50 HDCA O=C1NC(=S)NC(=O)C1=Cc1cccn1-c1ccc(I)cc1 1176384 IYMFGFMSTVAQOK-UHFFFAOYSA-N 423.235 1.996 10 50 HDCA COc1ccc(N2CCN(c3nc4nonc4nc3N3CCOCC3)[C@H](C)C2)cc1 11668103 ALOSHELBDYVAFB-CQSZACIVSA-N 411.466 1.573 10 50 HDCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(N3CCOCC3)nc12 1189342 GMLHDFVICAFOJH-JLHYYAGUSA-N 402.501 1.671 10 50 HDCA COc1ccc(O)c(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c1 12190714 YANZOOFLZTZIAJ-SFHVURJKSA-N 423.539 1.297 10 50 HDCA CC1(C)Oc2ccc(/C=C/C(=O)N3CCOCC3)c(O)c2[C@@H](N2CCOCC2)[C@H]1O 19806095 AMAWPOMGKCECTH-KPMVZVDBSA-N 418.490 1.169 10 50 HDCA CC(=O)N1CCN(c2ccc(CNS(=O)(=O)c3cc(Cl)cnc3N)cc2)CC1 170604546 JBIFJKFVIHSEGV-UHFFFAOYSA-N 423.926 1.464 10 50 HDCA NC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 2966048 CXHPDNROJJFMCO-LICLKQGHSA-N 402.410 1.789 10 50 HDCA CCOc1nc(N2CCOCC2)nc(N2CCN(c3ccc(OC)cc3)CC2)n1 891012 XBUZAUXWBKORLS-UHFFFAOYSA-N 400.483 1.442 10 50 HDCA CCOc1cccc(CN2CCc3nnc([C@@H](C)NC(=O)CCOC)n3CC2)c1O 23144893 VQUBPOPAZIGXRC-OAHLLOKOSA-N 417.510 1.654 10 50 HDCA CO[C@H]1C[C@H](C(=O)NCc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)N(C(C)=O)C1 225547073 KABAZMBKWWHMCK-FGTCXIJOSA-N 407.486 1.691 10 50 HDCA COc1ccc(N2CCN(C(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1 11867347 PHTXJYGAOFHOOM-LJQANCHMSA-N 408.458 1.485 10 50 HDCA biogenic CCOc1cccc(CN2CCN(CCn3cc(C(=O)NC(C)C)nn3)CC2)c1O 19953691 YHKDHCZFMSVFRF-UHFFFAOYSA-N 416.526 1.338 10 50 HDCA Cc1cccc(N2NC(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)c1 16266528 CFUQZENQGQYKPA-UYRXBGFRSA-N 422.466 1.895 10 50 HDCA COc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc(I)c1OC 1202736 ZRPNXDCXAMFKKE-XBXARRHUSA-N 416.171 1.400 10 50 HDCA CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)CC1 1161879 KPRWDOGMGTWOLA-VBKFSLOCSA-N 401.419 1.437 10 50 HDCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CN4CCCCC4=O)C3)CC2)cc1 61970958 UYXXZNPKWMFFCQ-HXUWFJFHSA-N 414.550 1.821 10 50 HDCA O=C1N=C(O)/C(=C\c2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)C(=O)N1 2949393 RHOCGYUBCANQHG-UHFFFAOYSA-N 417.355 1.952 10 50 HDCA CN(c1cccc(C(=O)NCc2ccc(N3CCOCC3)cc2)c1)S(C)(=O)=O 65363947 YSXBZROODGLANP-UHFFFAOYSA-N 403.504 1.849 10 50 HDCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)CN4CCC(O)CC4)C3)CC2)cc1 15070780 GGIQSXOOJTYOGE-FQEVSTJZSA-N 416.566 1.265 10 50 HDCA O=S(=O)(Nc1ccc(N2CCOCC2)c2nonc12)c1cccc2nonc12 17082336 HOJIZWYEHNXVMX-UHFFFAOYSA-N 402.392 1.396 10 50 HDCA CN1C(=O)C(=Cc2ccc(O)c(I)c2)C(=O)N(C)C1=S 1186722 MJIYKMVQPSQZCW-UHFFFAOYSA-N 402.213 1.596 10 50 HDCA CC(C)NC(=O)c1cn(CCN2CCN(Cc3cc(Cl)ccc3O)CC2)nn1 20270830 QHZUWGNNBGVLEX-UHFFFAOYSA-N 406.918 1.593 10 50 HDCA CNC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)ccc1OC 71754851 WYQPFJBGWVBRCV-UHFFFAOYSA-N 419.503 1.370 10 50 HDCA COc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCc1ccc2c(c1)CCN2C 20912771 CQWHGOHQRJASFT-OAQYLSRUSA-N 422.529 1.694 10 50 HDCA CCN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21 12411982 XUXMIZXWNUNSJQ-YAWLZAOSSA-N 408.526 1.812 10 50 HDCA CN1CCN(c2ccc(CNC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)CC1 65362815 WDEFUWSJKKMDLZ-UHFFFAOYSA-N 416.547 1.521 10 50 HDCA CCS(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)CC1 72117220 WAZOPZNXXNAPTR-INIZCTEOSA-N 409.552 1.762 10 50 HDCA CN1C(=O)/C(=C2\SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C2=O)c2ccccc21 13305934 DNTNVUFHTFVOQF-AGKQBQDBSA-N 406.441 1.552 10 50 HDCA CCOc1cccc(CN2CCc3nnc([C@H](C)NC(=O)CCOC)n3CC2)c1O 23144898 VQUBPOPAZIGXRC-HNNXBMFYSA-N 417.510 1.654 10 50 HDCA Cc1ccc(S(=O)(=O)NCCC/N=[N+](\O)C2([N+](=O)[O-])COC(C)(C)OC2)cc1 225417266 YEJDIIRXXHRGRG-UHFFFAOYSA-N 417.464 1.273 10 50 HDCA CCN(CC)CCN/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 19595422 PGIMHJBIMYXCGD-KAMYIIQDSA-N 409.284 1.847 10 50 HDCA CO[C@H]1C[C@H](C(=O)NCc2ccc(N3C[C@H](C)O[C@H](C)C3)c(F)c2)N(C(C)=O)C1 225547038 KABAZMBKWWHMCK-AMVBQIFNSA-N 407.486 1.691 10 50 HDCA COc1cccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1O 245257192 WSXGKZNFMSEMLJ-DOWNOZBLSA-N 410.426 1.342 10 50 HDCA COc1ccc(N2CCN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)CC2)cc1 665703 PDHNJIJFXRZRQQ-UHFFFAOYSA-N 415.471 1.189 10 50 HDCA CC(C)CCN1CCNC(=O)[C@@H]1CC(=O)NCc1ccc(N2CCOCC2)cc1 11938095 RCSNLWLMHJTJKB-FQEVSTJZSA-N 402.539 1.376 10 50 HDCA COc1ccc(N2CN=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n3C2)cc1 1180035 MYTGITUMIZSHQO-ODLFYWEKSA-N 411.483 1.819 10 50 HDCA CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCc1ccc(S(N)(=O)=O)cc1 100149093 RLMYSKQYRDPGLJ-GZTJUZNOSA-N 415.431 1.638 10 50 HDCA COc1cccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@H]3C(=O)N(C)C(=O)[C@H]32)c1O 245257193 WSXGKZNFMSEMLJ-FSNCLGKMSA-N 410.426 1.342 10 50 HDCA CCOC(=O)N1CCN(C(=O)C2CCN(Cc3cccc(OC)c3O)CC2)CC1 4548999 ODCJKIPMGSPWDJ-UHFFFAOYSA-N 405.495 1.914 10 50 HDCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)CN4CCCC4=O)C3)CC2)cc1 61969754 IBKBBKUIZKMABQ-IBGZPJMESA-N 400.523 1.431 10 50 HDCA COc1ccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c(O)c1 19848478 BAAZBPOREHGYMT-SUWCGCSTSA-N 410.426 1.690 10 50 HDCA NN1C(=O)/C(=C2/C(=O)Nc3ccc(I)cc32)SC1=S 1159412 BYWIIAPRZUWVBB-FPLPWBNLSA-N 403.226 1.688 10 50 HDCA COc1cccc([C@@H]2N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)c1O 247932338 SVCJZVBCCUKRQI-UGUYLWEFSA-N 400.362 1.443 10 50 HDCA O=C(O)COc1ccccc1/C=C1/C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O 16183851 JFXJLGZXFZYGEL-WJDWOHSUSA-N 412.373 1.994 10 50 HDCA CC1(C)Oc2ccc(/C=C/C(=O)N3CCOCC3)c(O)c2[C@H](N2CCOCC2)[C@H]1O 19806097 AMAWPOMGKCECTH-AUWWATPCSA-N 418.490 1.169 10 50 HDCA C[C@@H](CNC(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1)CN1CCCC1=O 1875252715 ZDKLYKKTIPXRKN-HNNXBMFYSA-N 406.502 1.845 10 50 HDCA O=C(Cn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21)NCc1cccs1 2829761 XUIJIMYYJQKODT-UHFFFAOYSA-N 424.507 1.934 10 50 HDCA COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3)CC2)cc1 3456381 LFTRNPCFAKYYBF-UHFFFAOYSA-N 403.504 1.712 10 50 HDCA CCOc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(Br)c1OCC(=O)O 16225988 YOJNWYMMGBNDMV-UHFFFAOYSA-N 413.180 1.901 10 50 HDCA [N-]=[N+]=NCCOCCOCCOCCNCCOCCOCCOCCN=[N+]=[N-] 585661743 APYUGXCRFRUVCL-UHFFFAOYSA-N 419.483 1.296 10 50 HDCA Cc1nnc(N2C[C@H](C(=O)NCc3ccc(N4CCOCC4)cc3)CC2=O)s1 1857731151 LYIOCKFZCHSWBU-OAHLLOKOSA-N 401.492 1.352 10 50 HDCA CCOC(=O)CNC(=O)N1CCC[C@H](N2CCN(c3ccc(OC)cc3)CC2)C1 15068995 AEWTWDSEPACHLB-SFHVURJKSA-N 404.511 1.554 10 50 HDCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1O 1216913 YCOWKPIJRCFTNE-UHFFFAOYSA-N 418.212 1.310 10 50 HDCA O=C(O)CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S 1891315 DDHULUGLYLPFHQ-YPKPFQOOSA-N 406.441 1.554 10 50 HDCA COc1cccc(CN2CCc3nnc(CNC(=O)c4ccccn4)n3CC2)c1O 23339831 QWGJMPVOCIWBMV-UHFFFAOYSA-N 408.462 1.376 10 50 HDCA COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1 2217421 JHYGOSOECQCATM-UHFFFAOYSA-N 403.460 1.651 10 50 HDCA COCCN1C(=O)/C(=C\c2c(NCCCO)nc3ccccn3c2=O)SC1=S 26458635 CGMAVCGRXRQCRW-ACCUITESSA-N 420.516 1.336 10 50 HDCA COc1ccc(O)c(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c1 12190715 YANZOOFLZTZIAJ-GOSISDBHSA-N 423.539 1.297 10 50 HDCA [N-]=[N+]=NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 96034844 OVEZMVONEJMGLZ-YDHLFZDLSA-N 400.505 1.172 10 50 HDCA CCOC(=O)CSCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC 2948173 FKPGGECTFJGYCD-UHFFFAOYSA-N 424.500 1.285 10 50 HDCA COC(=O)c1ccc(Cl)cc1NC=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)N=C1C 2082943376 JFIVWXLBNZSMNH-GFCCVEGCSA-N 411.867 1.828 10 50 HDCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CN4CCCC4=O)C3)CC2)cc1 61969752 IBKBBKUIZKMABQ-LJQANCHMSA-N 400.523 1.431 10 50 HDCA CCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)C1 225250164 HYSVNWHRYPJHBM-SJLPKXTDSA-N 409.552 1.762 10 50 HDCA CC(=O)N1C(=O)/C(=C2\SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)c2ccccc21 1799928 JMNDUXKAYZWITC-JBEXSADBSA-N 420.424 1.079 10 50 HDCA COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O 13427371 XMCRDEHZWOQYEG-QBFSEMIESA-N 420.516 1.600 10 50 HDCA COc1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(C(=O)O)cc4)C3=O)CC2)cc1 1108896 CBUZWBKEEMHEHO-LJQANCHMSA-N 409.442 1.848 10 50 HDCA NS(=O)(=O)c1ccc(CCNC2CCN(c3ccc4c(c3)OCO4)CC2)cc1 952973499 AGCKNSSDXKJFBA-UHFFFAOYSA-N 403.504 1.864 10 50 HDCA CN1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)NC1=S 2830733 ZALNOQFOLLFBQG-CXUHLZMHSA-N 422.466 1.807 10 50 HDCA COCc1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3C2)ccc1OC 14748952 GIOCZXXSAGEATC-ACRUOGEOSA-N 423.513 1.642 10 50 HDCA CCN1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3ccccn3c2=O)SC1=S 1188832 WSSMLYYPNPHJFS-OWBHPGMISA-N 415.544 1.667 10 50 HDCA COc1cccc([C@@H]2N[C@](CCSC)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@H]32)c1O 245236973 XIJJZKASKOJNGG-ZOZBEKFXSA-N 422.503 1.631 10 50 HDCA biogenic,in-vitro COc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 2783083 KXDNDLKHXOGFOJ-UHFFFAOYSA-N 402.384 1.212 10 50 HDCA COc1cccc([C@@H]2N[C@](CCSC)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O 245236972 XIJJZKASKOJNGG-KZDUYQQSSA-N 422.503 1.631 10 50 HDCA biogenic,in-vitro CCOC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl 1201276 DXFRDGWXQXAGIE-UHFFFAOYSA-N 403.243 1.850 10 50 HDCA CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1F 10113351 WAJVVTQVHYLIGX-UHFFFAOYSA-N 421.494 1.745 10 50 HDCA CCN(CC)Cc1cc(CN[C@H]2C[C@H]3C(=O)N[C@H](C(C)C)C(=O)N3C2)ccc1OC 14744681 CXEQMXRPGNUZTD-IRFCIJBXSA-N 416.566 1.751 10 50 HDCA CCS(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)CC1 65561143 WAZOPZNXXNAPTR-MRXNPFEDSA-N 409.552 1.762 10 50 HDCA O=C1NC(=S)NC(=O)C1=Cc1cc(Br)cc(Br)c1O 825262 KTOIFIBPKZEGHD-UHFFFAOYSA-N 406.055 1.832 10 50 HDCA CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(Cc1ccccc1O)CC2 12036932 FAPAPOPZRJFFLG-XLIONFOSSA-N 413.522 1.892 10 50 HDCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1O 5564848 YWOACPPMXKFPCF-UHFFFAOYSA-N 402.144 1.145 10 50 HDCA O=C1NC(=O)C(=Cc2cc(Br)c(I)o2)C(=O)N1 8456339 SCNLYQMMIWLMLJ-UHFFFAOYSA-N 410.949 1.396 10 50 HDCA CCOC(=O)CSCCOc1ccc(/C=C2/C(=O)NC(=O)N=C2O)cc1OC 2834394 OXNFLBPOLNQSIT-UHFFFAOYSA-N 408.432 1.960 10 50 HDCA NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(N3CCOCC3)cc2)cc1 1875256887 FJGWWLCKTCABST-XCVCLJGOSA-N 409.442 1.817 10 50 HDCA COc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O 15276814 BDJAFODVUOPTJQ-YRNVUSSQSA-N 413.342 1.984 10 50 HDCA C[C@@H](NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1)c1ccc(N2CCOCC2)cc1 72119240 VWARZHNMKAIZNW-MRXNPFEDSA-N 424.567 1.219 10 50 HDCA CN1CCc2cc(CNC(=O)C[C@H]3C(=O)NCCN3C3Cc4ccccc4C3)ccc21 12447901 YXOZKBCZRQGBOL-QHCPKHFHSA-N 418.541 1.653 10 50 HDCA CS/C=C/C(=O)NC[C@@H](NC(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21)c1ccc(N(C)C)cc1 2325872153 KNADMONISISDCT-MGANFKETSA-N 416.547 1.427 10 50 HDCA CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCN=[N+]=[N-] 79016586 PMTHVVYQUZJIEC-UHFFFAOYSA-N 406.480 1.904 10 50 HDCA in-vitro CCOc1cccc(CN2CCc3nnc(CNC(=O)c4ccccn4)n3CC2)c1O 20918424 JRUHTQJFCPZTFY-UHFFFAOYSA-N 422.489 1.766 10 50 HDCA COc1cccc(CN2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)c1O 20363456 VKVUJRGALCEOCJ-UHFFFAOYSA-N 411.462 1.616 10 50 HDCA COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 2930451 HQQLQCGNPZDPMR-UHFFFAOYSA-N 400.372 1.705 10 50 HDCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CN4CCC(O)CC4)C3)CC2)cc1 15070778 GGIQSXOOJTYOGE-HXUWFJFHSA-N 416.566 1.265 10 50 HDCA COc1ccc(O)c(CN2CCc3nnc(CNC(=O)Cc4ccccc4)n3CC2)c1 14884157 OQIJGABOZOKNRA-UHFFFAOYSA-N 421.501 1.910 10 50 HDCA CCOc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc(I)c1O 15722765 PXUOFZRKEGUGRE-YWEYNIOJSA-N 416.171 1.487 10 50 HDCA CN1CCN(c2ccc(CNC(=O)c3cccc(N(C)S(C)(=O)=O)c3)cc2)CC1 65364956 KITSZAHDYBWPRK-UHFFFAOYSA-N 416.547 1.764 10 50 HDCA COc1ccc(N2C(=O)/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)NC2=S)cc1 4837002 QLGHFIUDSTXBIP-YBEGLDIGSA-N 411.439 1.391 10 50 HDCA COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1 2948024 WRZAEHAIMPRICA-UHFFFAOYSA-N 418.452 1.377 10 50 HDCA COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1O 169697168 JBPCTPOQZMYGDS-VLMPBXDWSA-N 410.426 1.690 10 50 HDCA O=C1c2ccccc2C(=O)c2c1[nH][n+](=O)n2CCCN1CCN(c2ccccn2)CC1 334157810 CNLPWXRRBOOKRW-UHFFFAOYSA-O 419.465 1.113 10 50 HDCA CC1(C)Oc2ccc(/C=C/C(=O)N3CCOCC3)c(O)c2[C@H](N2CCOCC2)[C@@H]1O 19806093 AMAWPOMGKCECTH-ZVEYMXKSSA-N 418.490 1.169 10 50 HDCA CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)CC1 67621272 CDEYPKDDCNCFKW-UHFFFAOYSA-N 408.568 1.116 10 50 HDCA COC(=O)c1ccc(Cl)cc1NC=C1C(=O)N([C@H]2CCS(=O)(=O)C2)N=C1C 2082943377 JFIVWXLBNZSMNH-LBPRGKRZSA-N 411.867 1.828 10 50 HDCA COc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1 2777297 OIDVCEAIQYTEJZ-UHFFFAOYSA-N 418.452 1.377 10 50 HDCA CN1CCN(c2ccc(CNC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)CC1 67630157 LQAPYIZSKOBLQJ-UHFFFAOYSA-N 416.547 1.764 10 50 HDCA COCCN1C(=O)/C(=C\c2c(NCCO)nc3c(C)cccn3c2=O)SC1=S 2990754 LOKDIHWZXHXYJN-JLHYYAGUSA-N 420.516 1.255 10 50 HDCA CC(C)[C@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(Cc1ccccc1O)CC2 12036937 FAPAPOPZRJFFLG-PXNSSMCTSA-N 413.522 1.892 10 50 HDCA COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 800761 NZFPRSBHTZXOAB-UHFFFAOYSA-N 403.504 1.631 10 50 HDCA CCOc1cc(/C=C2/C(=O)NC(=S)N=C2O)ccc1OCc1c(C)no[n+]1[O-] 2939459 OPWRPERQVOCTLI-UHFFFAOYSA-N 404.404 1.349 10 50 HDCA CC(C)CCN1CCNC(=O)[C@H]1CC(=O)NCc1ccc(N2CCOCC2)cc1 11938096 RCSNLWLMHJTJKB-HXUWFJFHSA-N 402.539 1.376 10 50 HDCA CN1C(=O)C(=Cc2ccccc2OS(=O)(=O)c2ccccc2)C(=O)N(C)C1=O 2999901 SHUCYIMORGELOY-UHFFFAOYSA-N 400.412 1.888 10 50 HDCA CN1CCN(NC(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)CC1 975589 XIQSFSOIHZYIKJ-QINSGFPZSA-N 408.524 1.696 10 50 HDCA CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1 20150273 ZBOLCMQSIAUMKV-RELWKKBWSA-N 422.529 1.972 10 50 HDCA CCS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(N3CCN(C)CC3)cc2)C1 65361851 YKVJTXZOIFUEBW-SFHVURJKSA-N 408.568 1.116 10 50 HDCA C[C@H](CNC(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1)CN1CCCC1=O 1875252716 ZDKLYKKTIPXRKN-OAHLLOKOSA-N 406.502 1.845 10 50 HDCA COCCCN1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S 1819221 VVEMQSCNHCWOQN-QBFSEMIESA-N 420.516 1.336 10 50 HDCA CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1c(O)ccc(O)c1C2=O 5115297 DBAMBJQJKDHEQX-UHFFFAOYSA-N 412.490 1.820 10 50 HDCA COc1cccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(C)C(=O)[C@@H]23)c1O 217595025 WSXGKZNFMSEMLJ-VLMPBXDWSA-N 410.426 1.342 10 50 HDCA CN1C(=O)C(=CNCC2CCN(C(=S)Nc3ccccc3)CC2)C(=O)N(C)C1=O 6456669 AQWBMQTUEQJROA-UHFFFAOYSA-N 415.519 1.619 10 50 HDCA COc1c(I)cc(/C=C2/C(=O)NC(=O)N=C2O)cc1[N+](=O)[O-] 1022956 SXTPUPKBUYBBRY-UHFFFAOYSA-N 417.115 1.798 10 50 HDCA COc1ccc(N2CCN(C(=O)C3CCN(c4ccc5nncn5n4)CC3)CC2)cc1 20721933 MQOMKNQQQALFLW-UHFFFAOYSA-N 421.505 1.698 10 50 HDCA CN1CCc2cc(CNC(=O)[C@@H]3CCC(=O)N(CCCN4CCOCC4)C3)ccc21 23340259 ALGPXHVRQSXACH-HXUWFJFHSA-N 414.550 1.256 10 50 HDCA COC(=O)CC[C@@H]1CN(Cc2cc(OC)ccc2O)CC[C@@H]1N1CCN(C)CC1 1565508234 JMPKMAKIXBEISU-XLIONFOSSA-N 405.539 1.792 10 50 HDCA [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-] 205373192 NVKODTBPHMGJLW-UHFFFAOYSA-N 420.467 1.723 10 50 HDCA in-vitro COc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O 1857666689 BDJAFODVUOPTJQ-UHFFFAOYSA-N 413.342 1.984 10 50 HDCA CC(C)[C@@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(Cc1ccccc1O)CC2 12036928 FAPAPOPZRJFFLG-YLJYHZDGSA-N 413.522 1.892 10 50 HDCA NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)o2)cc1 2388698 INTRPSYVRVQXSB-NTUHNPAUSA-N 424.481 1.880 10 50 HDCA CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 19848347 RXNHXLIWFBVSEA-UHFFFAOYSA-N 418.519 1.696 10 50 HDCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)CN4CCOC4=O)C3)CC2)cc1 55325696 GQBAGHDRSWRFKW-SFHVURJKSA-N 402.495 1.260 10 50 HDCA CC(C)[C@@H](C(=O)O)N1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S 2278177 WGJZHJYGQJGZSY-BSHRGCEOSA-N 420.468 1.798 10 50 HDCA CC(=O)N1C(=O)/C(=C2\SC(=S)N([C@@H](CC(=O)O)C(=O)O)C2=O)c2ccccc21 1799925 JMNDUXKAYZWITC-AGKQBQDBSA-N 420.424 1.079 10 50 HDCA CC1(C)Oc2ccc(/C=C/C(=O)N3CCOCC3)c(O)c2[C@@H](N2CCOCC2)[C@@H]1O 19806091 AMAWPOMGKCECTH-CMVQJDTNSA-N 418.490 1.169 10 50 HDCA O=C(O)CCn1cc(/C=C2/C(=O)NC(=S)N=C2O)c(-c2cccc([N+](=O)[O-])c2)n1 20138388 DIYHVSGRWVWBTM-UHFFFAOYSA-N 415.387 1.688 10 50 HDCA COc1cccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c1O 226985411 SVCJZVBCCUKRQI-WCVJEAGWSA-N 400.362 1.443 10 50 HDCA CCOc1cc(N2CCN(CC(=O)N3CCOCC3)CC2)c([N+](=O)[O-])cc1OCC 225492286 OQSXVGRGORPZKV-UHFFFAOYSA-N 422.482 1.373 10 50 HDCA O=C(CN1C(=O)CSC1=S)N1CCc2nnc(Cc3ccccc3)n2CC1 12191704 JMMKNANVPLXVPW-UHFFFAOYSA-N 401.517 1.114 10 50 HDCA CN(c1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1)S(C)(=O)=O 13676304 MJRMMHJYYXGPHN-UHFFFAOYSA-N 403.504 1.849 10 50 HDCA CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(N4CCOCC4)cc3)ccc21 53697393 QCLPLRXYZDEBNE-UHFFFAOYSA-N 415.515 1.911 10 50 HDCA COc1ccc(N2CCN(C(=S)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 13496793 IGJANQFWOKKREA-UHFFFAOYSA-N 406.533 1.862 10 50 HDCA CCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 55562019 BORXFQORWKUMJO-UHFFFAOYSA-N 412.494 1.164 10 50 HDCA COc1ccc(N2CCN(C(=O)Cn3nc(-n4nc(C)cc4C)ccc3=O)CC2)cc1 40287035 SAPYERVUKXBSJZ-UHFFFAOYSA-N 422.489 1.403 10 50 HDCA COc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1O 169680989 RJZPGXCJJLRMQE-JXSLOMFPSA-N 404.463 1.924 10 50 HDCA O=c1/c(=C/c2cccc([N+](=O)[O-])c2)sc2n1CN(c1ccc3c(c1)OCO3)CN=2 13800381 AGJNEPGMFRNYFO-IDUWFGFVSA-N 410.411 1.430 10 50 HDCA CCN1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S 1242451 ZXDOWFLSRPNBEV-QBFSEMIESA-N 402.501 1.752 10 50 HDCA CN1CCc2cc(CNC(=O)Cn3nnnc3CN3CCc4ccccc4C3)ccc21 19781650 PDFCWGXYOHXNMW-UHFFFAOYSA-N 417.517 1.540 10 50 HDCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)CN4CCCCC4=O)C3)CC2)cc1 61970959 UYXXZNPKWMFFCQ-FQEVSTJZSA-N 414.550 1.821 10 50 HDCA CCN1C(=O)C(=Cc2ccc(N3CCOCC3)cc2OC)C(=O)N(CC)C1=S 1092676 PIGUUCFAPMXBAZ-UHFFFAOYSA-N 403.504 1.911 10 50 HDCA COc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)NCc1ccc2c(c1)CCN2C 20912764 CQWHGOHQRJASFT-NRFANRHFSA-N 422.529 1.694 10 50 HDCA CN1CCN(N/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1 4628490 MVHJTLJSDSLSNT-XDJHFCHBSA-N 406.446 1.982 10 50 HDCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OC 2920610 JEGWULPVQBMBGK-UHFFFAOYSA-N 402.144 1.058 10 50 HDCA CCOc1cccc(CN(C)CCn2cc(C(=O)N3CCSCC3)nn2)c1O 15007742 GVFWOWRZZMGUCL-UHFFFAOYSA-N 405.524 1.703 10 50 HDCA COc1cccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c1O 14998839 XLFXTCPQECXYFE-KRWDZBQOSA-N 423.539 1.297 10 50 HDCA COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 798597 WIYINGJYWPTRQR-UHFFFAOYSA-N 420.487 1.758 10 50 HDCA CN1C(=O)C(=CNc2ccc(N3CCOCC3)c(Br)c2)C(=O)N(C)C1=O 1161062 YEBZTUQPDSZSBA-UHFFFAOYSA-N 423.267 1.632 10 50 HDCA COc1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1NC(C)=O 53697345 NPFBFDBCYQVVOP-UHFFFAOYSA-N 419.503 1.969 10 50 HDCA COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C3CCCC3)CC2)cc1 12196179 ZJLUJHMVDDJUEI-HXUWFJFHSA-N 400.523 1.477 10 50 HDCA COc1ccc(N2CCN(C(=O)CN(Cc3ccccc3)S(C)(=O)=O)CC2)cc1 627811 XKSLUDZREZHECQ-UHFFFAOYSA-N 417.531 1.806 10 50 HDCA CCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(OC)c(Cn4cccn4)c3)CN2C1=O 14733128 JHDRIMNFRWZAAN-FHWLQOOXSA-N 411.506 1.298 10 50 HDCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCOCC1 1172653 CGXPRZQCUXPJGN-GDNBJRDFSA-N 406.485 1.865 10 50 HDCA CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 1611274 UCFGDBYHRUNTLO-QHCPKHFHSA-N 421.453 1.847 10 50 HDCA biogenic,fda CNC(=O)[C@H]1CN(Cc2ccc(Cl)c(I)c2O)CCO1 170609071 JLHSQWHJTKCDPO-SNVBAGLBSA-N 410.639 1.597 10 50 HDCA CC(=O)N1CCN(c2ccc(CNC(=O)c3cnn4c(C)cc(C)nc34)cc2)CC1 170605274 MLUIQXWTWLOCFE-UHFFFAOYSA-N 406.490 1.945 10 50 HDCA CN1CCc2cc(CNC(=O)C[C@@H]3C(=O)NCCN3C3Cc4ccccc4C3)ccc21 12447902 YXOZKBCZRQGBOL-HSZRJFAPSA-N 418.541 1.653 10 50 HDCA COc1ccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c(O)c1 245254609 BAAZBPOREHGYMT-QLDGJZPUSA-N 410.426 1.690 10 50 HDCA COc1ccc(N2CCN3c4ccc(N)cc4C[C@]4(C(=O)N=C(O)N=C4O)[C@H]3C2)cc1 245326869 MRPSAKVJZBWHAN-GOSISDBHSA-N 421.457 1.926 10 50 HDCA COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1OS(=O)(=O)c1ccccc1 2776210 OCVQVKWAHDCWFR-UHFFFAOYSA-N 402.384 1.212 10 50 HDCA C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccc(N2CCOCC2)cc1 72437771 YAEGZPPMQDOLRF-WMZOPIPTSA-N 424.567 1.219 10 50 HDCA COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O 12418936 DBLHCAHADZFWOP-GZTJUZNOSA-N 411.414 1.787 10 50 HDCA COc1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc5c(c4)OCO5)CC3)C2=O)c1 19732778 SLXVGPUWCBQXGK-GOSISDBHSA-N 409.442 1.878 10 50 HDCA Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(C)C3=O)c(=O)n2c1 1167073 VHDYWQSYLNFJHY-LCYFTJDESA-N 402.501 1.671 10 50 HDCA CS(=O)(=O)Nc1ccccc1[C@@H]1CC(c2ccccc2O)=NN1S(C)(=O)=O 252509027 YBIQEQMFNDAFLB-INIZCTEOSA-N 409.489 1.874 10 50 HDCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CN4CCOC4=O)C3)CC2)cc1 55325692 GQBAGHDRSWRFKW-GOSISDBHSA-N 402.495 1.260 10 50 HDCA Cc1cc(C(=O)N[C@]2(c3nn[nH]n3)CCOC2)c(C)n1-c1ccc2c(c1)OCCO2 2325879873 KVLINOMHFFSNGR-HXUWFJFHSA-N 410.434 1.424 10 50 HDCA O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NN1C(=O)CSC1=S 1879335 NEVNLYBAKLIHTC-POHAHGRESA-N 409.539 1.779 10 50 HDCA O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O 14690032 KFCMFABBVSIHTB-WUTVXBCWSA-N 418.354 1.388 10 50 HDCA endogenous,in-man CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCC3)c3ccccc23)C(=O)NC1=S 1126755 WNMIVDFADWMKKZ-LFIBNONCSA-N 410.499 1.910 10 50 HDCA O=C1NC(=O)C(=Cc2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)C(=O)N1 2736159 ARIRSHKZMRTQFN-UHFFFAOYSA-N 406.803 1.857 10 50 HDCA COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1cccc(C(=O)O)c1 4723737 STRDOMDYZZZBCQ-UHFFFAOYSA-N 412.423 1.887 10 50 HDCA COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C3CCCC3)CC2)cc1 12196172 ZJLUJHMVDDJUEI-FQEVSTJZSA-N 400.523 1.477 10 50 HDCA C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]21 239309585 HSXYIUUNZBZRFB-ASKKUZCQSA-N 411.370 1.594 10 50 HDCA COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1 780724 DGYMQALKFAMIMF-UHFFFAOYSA-N 417.531 1.973 10 50 HDCA COC(=O)c1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc1 1218071 PRCUEBLQEJRVIJ-NTCAYCPXSA-N 420.512 1.923 10 50 HDCA CCC(=O)N1CCN(CCN/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)CC1 19773131 XENPCTITNMITSJ-NBVRZTHBSA-N 414.466 1.345 10 50 HDCA CCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(N3CCN(C)CC3)cc2)C1 65361852 YKVJTXZOIFUEBW-GOSISDBHSA-N 408.568 1.116 10 50 HDCA Cc1cc(C(=O)N[C@@]2(c3nn[nH]n3)CCOC2)c(C)n1-c1ccc2c(c1)OCCO2 2325879872 KVLINOMHFFSNGR-FQEVSTJZSA-N 410.434 1.424 10 50 HDCA CN1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C)C2=O)CC1 1188253 CDYXBIHFBKEFID-ACCUITESSA-N 401.517 1.277 10 50 HDCA O=C(c1ccccc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1 843773 RATQXYIMHHYOQT-UHFFFAOYSA-N 404.473 1.965 10 50 HDCA CCOC(=O)C1CCN(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)CC1 13522601 CYGOYGRORWIRAP-QBFSEMIESA-N 405.451 1.732 10 50 HDCA CC1=CC(O)=C2N(CC(=O)N=[N+]=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)NC=[N+]2N1 334157138 SBIYRRFVUIIUAF-UHFFFAOYSA-P 423.389 1.471 10 50 HDCA O=C(O)CCn1cc(/C=C2/C(=O)NC(=O)N=C2O)c(-c2cc3ccccc3oc2=O)n1 20149229 MROSBBKQPGBNQB-UHFFFAOYSA-N 422.353 1.721 10 50 HDCA CCOC(=O)COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC 1180148 UTCBWVOCRLMIGT-UHFFFAOYSA-N 406.460 1.626 10 50 HDCA CCN(CC)Cc1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N3C2)ccc1OC 14744964 CXEQMXRPGNUZTD-ZJOUEHCJSA-N 416.566 1.751 10 50 HDCA Cc1nnc(N2C[C@@H](C(=O)NCc3ccc(N4CCOCC4)cc3)CC2=O)s1 1857731149 LYIOCKFZCHSWBU-HNNXBMFYSA-N 401.492 1.352 10 50 HDCA CCOC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Br 1198418 WPMZTVBNHWOWKD-UHFFFAOYSA-N 413.249 1.305 10 50 HDCA O=C1N=C(O)/C(=C\c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1 2949344 ABGIGFBHDPKKBX-UHFFFAOYSA-N 417.355 1.952 10 50 HDCA CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCN2CCOCC2)cc1 12414049 ZBOLCMQSIAUMKV-PYCFMQQDSA-N 422.529 1.972 10 50 HDCA COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc(OC)c1O 5715905 OBPLUZHLOIPGQV-NVNXTCNLSA-N 417.443 1.863 10 50 HDCA COc1ccc(N2CCN(C(=O)CC[C@@]3(CCC(=O)O)CCC(=O)N3)CC2)cc1 218355426 IAQSULKKCLYXHU-OAQYLSRUSA-N 403.479 1.638 10 50 HDCA CN1CCc2cc(CNC(=O)[C@H]3CCC(=O)N(CCCN4CCOCC4)C3)ccc21 23340261 ALGPXHVRQSXACH-FQEVSTJZSA-N 414.550 1.256 10 50 HDCA COc1cc(N2CN=c3s/c(=C\c4ccccc4)c(=O)n3C2)cc(OC)c1OC 1126924 UAAKIDFADLAHHQ-NVMNQCDNSA-N 411.483 1.819 10 50 HDCA COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1OS(=O)(=O)c1ccccc1 2776394 HZLIYZMSLJPGGI-UHFFFAOYSA-N 418.452 1.377 10 50 HDCA COc1ccc(N2CCN(C(=O)CCn3c(=O)[nH]c4ccccc4c3=O)CC2)cc1 9344550 FWGGWGRUHXIBHZ-UHFFFAOYSA-N 408.458 1.437 10 50 HDCA COc1ccc(O)c(CN2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)c1 20255705 PKLLIOTYXZDTQT-UHFFFAOYSA-N 411.462 1.616 10 50 HDCA CC(C)CN1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S 1740880 NFFRYLXXOZVJQE-LCYFTJDESA-N 404.517 1.956 10 50 HDCA COc1ccc(N2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1 11867346 PHTXJYGAOFHOOM-IBGZPJMESA-N 408.458 1.485 10 50 HDCA biogenic O=C(O)CN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21 1462094 IQTGUGSAYIMIAN-ZEIZSXSISA-N 404.469 1.868 10 50 HDCA COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OC 1198384 OIRRYGITYPHTDL-UHFFFAOYSA-N 418.212 1.223 10 50 HDCA CC(C)[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S 2278179 WGJZHJYGQJGZSY-NXXVSJRMSA-N 420.468 1.798 10 50 HDCA NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21 6229489 GNXFLNHOQHESBU-ZEIZSXSISA-N 403.485 1.269 10 50 HDCA CS/C=C/C(=O)NC[C@H](NC(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21)c1ccc(N(C)C)cc1 2325872154 KNADMONISISDCT-XAVIXVKVSA-N 416.547 1.427 10 50 HDCA COc1ccc(C(=O)Oc2cc(C=C3C(=O)NC(=S)NC3=O)ccc2OC)cc1 862291 YYSGEPSXOWQOAX-UHFFFAOYSA-N 412.423 1.837 10 50 HDCA COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 4812572 WZGAXPOXSGYWDY-UHFFFAOYSA-N 412.423 1.887 10 50 HDCA O=C(C[C@H]1C(=O)NCCN1C1CCCC1)NCc1ccc(N2CCOCC2)cc1 12435264 MEGOKMPVBGAYOF-FQEVSTJZSA-N 400.523 1.273 10 50 HDCA COc1ccc(N2CC3(C2)CN(c2cncc(C(=O)N4CCN(C)CC4)n2)C3)cc1 2356151597 PLTKJYXTWBBNPN-UHFFFAOYSA-N 408.506 1.199 10 50 HDCA O=C1N=C(O)/C(=C\c2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N1 2950047 CJIJNQNWSQPWHB-UHFFFAOYSA-N 417.355 1.952 10 50 HDCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3CCOCC3)nc12 13427021 GMLHDFVICAFOJH-RAXLEYEMSA-N 402.501 1.671 10 50 HDCA CCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)C1 72446740 HYSVNWHRYPJHBM-FUHWJXTLSA-N 409.552 1.762 10 50 HDCA CN1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1 19791702 YWORBNDUTHMIAB-WJDWOHSUSA-N 419.528 1.781 10 50 HDCA CN1C(=O)/C(=C2\SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)c2ccccc21 13305937 DNTNVUFHTFVOQF-JBEXSADBSA-N 406.441 1.552 10 50 HDCA COc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)CC2)cc1 6766455 ADEVZAXENGMJGF-UHFFFAOYSA-N 415.515 1.980 10 50 HDCA COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1O 245255504 JBPCTPOQZMYGDS-FSNCLGKMSA-N 410.426 1.690 10 50 HDCA C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccc(N2CCOCC2)cc1 72437772 YAEGZPPMQDOLRF-AEFFLSMTSA-N 424.567 1.219 10 50 HDCA CCN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21 12411984 XUXMIZXWNUNSJQ-DZOVYVGFSA-N 408.526 1.812 10 50 HDCA COc1cccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c1O 14998842 XLFXTCPQECXYFE-QGZVFWFLSA-N 423.539 1.297 10 50 HDCA O=C(O)CN1C(=O)C[C@@H](N2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)C1=O 1796556 PKZFPKQRXLWAAO-KMFOOYFMSA-N 410.860 1.753 10 50 HDCA NCCCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13 1581128 QEWPVAOWLNMLRI-UHFFFAOYSA-N 411.462 1.002 10 50 HDCA in-man NS(=O)(=O)c1cccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)o2)c1 2993317 IDJCLODFTGHYAN-NTUHNPAUSA-N 424.481 1.880 10 50 HDCA CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(Cc1ccccc1O)CC2 12036934 FAPAPOPZRJFFLG-FXAWDEMLSA-N 413.522 1.892 10 50 HDCA CCOC(=O)CNC(=O)N1CCC[C@@H](N2CCN(c3ccc(OC)cc3)CC2)C1 15068993 AEWTWDSEPACHLB-GOSISDBHSA-N 404.511 1.554 10 50 HDCA O=C(Cn1cc(NC(=O)c2ccco2)cn1)NCc1ccc(N2CCOCC2)cc1 299783314 YZATZYKSLHALBT-UHFFFAOYSA-N 409.446 1.881 10 50 HDCA O=C1c2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c2C(=O)c2c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c21 38140835 YYOOOMNEONKALI-UHFFFAOYSA-N 420.202 1.506 10 50 HDCA biogenic,in-vitro CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(O)c([N+](=O)[O-])c1 15724100 JPYCRKPXDVGJHA-ZSOIEALJSA-N 402.388 1.754 10 50 HDCA CCS(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)C1 225250130 HYSVNWHRYPJHBM-AEFFLSMTSA-N 409.552 1.762 10 50 HDCA COc1cccc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)c1 9183505 LARZQSNNYDSHKJ-ACAGNQJTSA-N 411.326 1.999 10 50 HDCA CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)CC1 12759420 GOMBAWOUKDCUPN-OWBHPGMISA-N 415.544 1.667 10 50 HDCA Cc1ccc(S(=O)(=O)n2cc(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)cc1 2954399 RSQIWCQKHWWBAT-UHFFFAOYSA-N 409.423 1.936 10 50 HDCA NCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)CN3C(=O)C=CC3=O)cc2)cc1 1775955687 UHCCCRAOMPMVIX-OCOZRVBESA-N 406.402 1.863 10 50 HDCA CN(C)S(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCCCC3)cc2)CC1 10113237 CSLDKUJOVCZGFJ-UHFFFAOYSA-N 408.568 1.812 10 50 HDCA O=C(O)CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21 16791046 IQTGUGSAYIMIAN-PQJBRBTKSA-N 404.469 1.868 10 50 HDCA CS(=O)(=O)Nc1ccccc1[C@H]1CC(c2ccccc2O)=NN1S(C)(=O)=O 252509028 YBIQEQMFNDAFLB-MRXNPFEDSA-N 409.489 1.874 10 50 HDCA COc1ccc(S(=O)(=O)Oc2cccc(C=C3C(=O)NC(=S)NC3=O)c2)cc1 2805954 GLRAFPXVYURZJT-UHFFFAOYSA-N 418.452 1.377 10 50 HDCA COCCC(=O)N[C@H](C)c1nnc2n1CCN(Cc1cccc(OC)c1O)CC2 14879767 FFNRUVKPDWGMOL-CQSZACIVSA-N 403.483 1.264 10 50 HDCA COc1cccc([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@H]32)c1O 245256557 RJZPGXCJJLRMQE-PTDBIEIZSA-N 404.463 1.924 10 50 HDCA Cc1c(C=C2C(=O)NC(=O)N(C)C2=O)c(=O)oc2c3c4c(cc12)CCCN4CCC3 2049251963 XRCKIUMZQDXNFP-UHFFFAOYSA-N 407.426 1.892 10 50 HDCA biogenic COc1ccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c(O)c1 12077806 CRPPALCXHBFWPB-GOSISDBHSA-N 423.539 1.297 10 50 HDCA O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCCN1CCOCC1 19790452 VUBGMKDRTXTIMJ-VBKFSLOCSA-N 423.535 1.865 10 50 HDCA COc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1OC 67630102 CLZIDDGZNQVGHQ-UHFFFAOYSA-N 405.520 1.934 10 50 HDCA O=C(C[C@@H]1C(=O)NCCN1C1CCCC1)NCc1ccc(N2CCOCC2)cc1 12435266 MEGOKMPVBGAYOF-HXUWFJFHSA-N 400.523 1.273 10 50 HDCA COCCC(=O)N[C@@H](C)c1nnc2n1CCN(Cc1cccc(OC)c1O)CC2 14879766 FFNRUVKPDWGMOL-AWEZNQCLSA-N 403.483 1.264 10 50 HDCA CCOC(=O)C1CCN(/C=C2/C(=O)NC(=S)N(c3cccc(OC)c3)C2=O)CC1 1163437 ATLHRWVPKDJTLI-VBKFSLOCSA-N 417.487 1.602 10 50 HDCA