smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 217812621 YGQZLVXPRKXDGS-JOCHJYFZSA-N 405.498 3.744 70 50 HHIA biogenic COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(C)(C)CC4=O)cc2c1OCCO2 217839479 DJJGOKGNVJQBPR-CQSZACIVSA-N 410.422 3.651 70 50 HHIA biogenic COc1ccc2c(c1)c(-c1csc(NC(=O)[C@@H]3CC(=O)OC3(C)C)n1)c(C)n2C 218600721 LXIKXWBQWWVJMG-AWEZNQCLSA-N 413.499 3.899 70 50 HHIA COCCn1c([C@H](C)NC(=O)C2(c3ccccc3)CCOCC2)nc2ccccc21 218309288 ZIFRMZCMWICMJC-SFHVURJKSA-N 407.514 3.608 70 50 HHIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](C1=Cc3ccccc3OC1)CC(=O)O2 218086608 MCQNKCUGZITQNF-HNNXBMFYSA-N 418.401 3.878 70 50 HHIA biogenic COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(C)(C)CC4=O)c(OC)c1OC 217813195 OMDCDJVMRBGSCW-CQSZACIVSA-N 412.438 3.897 70 50 HHIA biogenic O=C(NCc1ccncc1)Nc1cccc(NC(=O)[C@H]2CCOc3ccccc32)c1 216891870 UOUSAGRRAYAMSG-FQEVSTJZSA-N 402.454 3.908 70 50 HHIA O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccccc1O 217631111 MRDJFFKNMHJPAD-JOCHJYFZSA-N 413.433 3.536 70 50 HHIA biogenic COc1cc(NC(=O)CC2(n3cccc3)CCOCC2)ccc1-n1nc(C)cc1C 218410189 IPGKPGNULGDNET-UHFFFAOYSA-N 408.502 3.834 70 50 HHIA O=C1C[C@H](c2cccnc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217775349 GKWWLJDLKXSZOK-OAHLLOKOSA-N 401.374 3.707 70 50 HHIA biogenic COC(=O)C[C@H](c1ccco1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 218332037 HUOBCSJBEJDDJB-MRXNPFEDSA-N 410.470 3.685 70 50 HHIA COc1ccc(-n2ncc(C(=O)Nc3cccc(NC(C)=O)c3)c2-n2cccc2)cc1 218184047 LMSSSHIXIWNVSG-UHFFFAOYSA-N 415.453 3.882 70 50 HHIA CSC1=NC(C)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1 102150636 NUILAYRFOJPVQO-UHFFFAOYSA-N 416.486 3.873 70 50 HHIA CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1nc2ccccc2n1C 218265999 ZPZUWPNHNBNXAM-CTNGQTDRSA-N 418.541 3.825 70 50 HHIA CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCc2c([nH]c3ccccc23)C1 217670785 UNPXWFABCBMFOZ-IBGZPJMESA-N 409.559 3.693 70 50 HHIA biogenic COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(Cl)coc4c32)cc(OC)c1OC 217592260 HSWAIDIGGDFGNM-GFCCVEGCSA-N 416.813 3.913 70 50 HHIA biogenic CSCC[C@H](NC(=O)c1cc(-c2cccnc2)n[nH]1)c1nc2ccccc2n1C 218266486 PHBFKUGCQYHXHK-INIZCTEOSA-N 406.515 3.583 70 50 HHIA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1ccc(F)c(F)c1)CC(=O)O2 218512968 WBRNDYPCIIXTLY-QGZVFWFLSA-N 411.404 3.824 70 50 HHIA CCOc1cc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)ccc1O 217716248 CDSHXAIZNCMEOB-CYBMUJFWSA-N 424.405 3.555 70 50 HHIA biogenic O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1ccccc1 217675460 JJKVJKDEMICPSB-QHCPKHFHSA-N 411.461 3.508 70 50 HHIA biogenic COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)C(C)C)o1 217810933 DGKIBIJYNXKZMP-GOSISDBHSA-N 424.497 3.688 70 50 HHIA biogenic O=C(Nc1ccc(OS(=O)(=O)F)cc1)[C@H]1CCCN1Cc1ccc(Cl)cc1 1875387865 BDQUSKJYMHPSKP-QGZVFWFLSA-N 412.870 3.536 70 50 HHIA O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1nccs1 217907754 PIKJSMUYOASRNW-LJQANCHMSA-N 418.478 3.677 70 50 HHIA biogenic Cc1cc(C)nc(N2CCC[C@@H](C(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)C2)n1 218241159 JDNZDALQCFDGCF-NQIIRXRSSA-N 420.561 3.710 70 50 HHIA COc1ccc2c(O)c(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cnc2c1 218254888 RNAOEBNTINQDDS-UHFFFAOYSA-N 412.873 3.726 70 50 HHIA COc1cccc2c(O)c(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cnc12 218247477 LKEBXKCIVGYBPN-UHFFFAOYSA-N 412.873 3.726 70 50 HHIA COC(=O)C[C@H](c1ccc2ncccc2c1)c1oc(CN2CCCCC2)cc(=O)c1O 217685790 MNFYXACWMJUTLD-LJQANCHMSA-N 422.481 3.575 70 50 HHIA biogenic CCOc1cc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)ccc1O 217716163 CDSHXAIZNCMEOB-ZDUSSCGKSA-N 424.405 3.555 70 50 HHIA biogenic COC(=O)C[C@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1ccnc2ccccc12 217683407 ROTOAZPLGYQGEV-IBGZPJMESA-N 422.481 3.575 70 50 HHIA biogenic COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCn1sc2ccccc2c1=O)CC3 217895448 IMGAAPMZFYREOJ-UHFFFAOYSA-N 407.495 3.528 70 50 HHIA biogenic COCCn1c([C@H](C)NC(=O)c2cc(-c3ccccc3OC)n[nH]2)nc2ccccc21 218224917 GOJXBOKYUIAERR-HNNXBMFYSA-N 419.485 3.572 70 50 HHIA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(C)(C)CC4=O)c(OC)c1OC 217813114 OMDCDJVMRBGSCW-AWEZNQCLSA-N 412.438 3.897 70 50 HHIA biogenic COC(=O)[C@H](C)NC(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCCC2 217638634 QUFRWXACUFKDEY-OXJNMPFZSA-N 412.530 3.549 70 50 HHIA biogenic Cc1cc2c(c(=O)o1)[C@H](c1ccccc1OCCc1ccc3c(c1)CCO3)CC(=O)O2 218089445 CFPBIIQDKOTUJF-IBGZPJMESA-N 418.445 3.946 70 50 HHIA biogenic CC(C)[C@H](NC(=O)c1ccc(-n2cnnn2)cc1)c1nc2ccccc2n1C(C)C 218364893 XWFFUVOCYYTBGN-FQEVSTJZSA-N 403.490 3.720 70 50 HHIA COc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(Cl)coc4c32)c(OC)c1OC 217859716 PRCDEAUGXXUEMS-GFCCVEGCSA-N 416.813 3.913 70 50 HHIA biogenic COc1ccc(-c2n[nH]cc2C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1Cl 217856423 LNQHBBQGMXBOHP-MAUKXSAKSA-N 402.926 3.733 70 50 HHIA biogenic O=C(c1cnn(-c2ccccc2Br)c1-n1cccc1)N1CCSCC1 218224001 DAHVOBBJQGFJPS-UHFFFAOYSA-N 417.332 3.615 70 50 HHIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cc(F)c(F)c(F)c1)CC(=O)O2 218066385 ORPMXJQZAUSTTR-JTQLQIEISA-N 418.323 3.868 70 50 HHIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccco2)CC(=O)O4)cc1O 217787136 HJCGXQIVMSHGHN-LBPRGKRZSA-N 420.373 3.914 70 50 HHIA biogenic COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(=O)c(Cl)coc5c43)c(=O)[nH]c2c1 217825295 SQNLRFMYIFETQO-ZDUSSCGKSA-N 423.808 3.738 70 50 HHIA biogenic COc1cc2c(c(OC)c1OC)[C@H](c1cc3cc(C)cc(C)c3[nH]c1=O)CC(=O)O2 218097965 UDRPPRLXXJNICF-AWEZNQCLSA-N 409.438 3.612 70 50 HHIA biogenic CC(C)Cc1ccc(-c2cc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[nH]n2)cc1 218228739 ODBHWLRXOUKUHB-UHFFFAOYSA-N 418.423 3.542 70 50 HHIA CSCC[C@H](NC(=O)c1cc(=O)[nH]c2ccccc12)c1nc2ccccc2n1C 218130699 ZUSZNMRDLOOJGC-SFHVURJKSA-N 406.511 3.639 70 50 HHIA Cc1cc(=O)oc2cc(OCC(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)ccc12 217729374 CWAIEYRKISNHLO-QHCPKHFHSA-N 419.481 3.880 70 50 HHIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccco2)CC(=O)O4)cc1O 217787041 HJCGXQIVMSHGHN-GFCCVEGCSA-N 420.373 3.914 70 50 HHIA biogenic CSCC[C@H](NC(=O)[C@H](C)N1Cc2ccccc2C1=O)c1nc2ccccc2n1C 218364798 OCLWUBCYUVFAOI-KXBFYZLASA-N 422.554 3.528 70 50 HHIA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccccc1O)C(=O)OC2 217890095 MVNDUZVFLBRSDK-MDWZMJQESA-N 411.454 3.993 70 50 HHIA biogenic CC[C@@H](C)[C@@H](CO)NC(=O)CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC 217798395 JJRQGLSACBUHNQ-IIBYNOLFSA-N 423.509 3.924 70 50 HHIA biogenic COCCn1c([C@H](C)NC(=O)c2cccc(Nc3ncccn3)c2)nc2ccccc21 218426428 GWAOCNKDPOZLNX-INIZCTEOSA-N 416.485 3.707 70 50 HHIA COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(NC(=O)C2CCC2)c1 218333100 SJQHXMBORJQZRX-SFHVURJKSA-N 424.453 3.683 70 50 HHIA COCCn1c([C@H](C)NC(=O)Cn2ccc3c(OC)cccc32)nc2ccccc21 218374934 SXYBBFBCJUZAGC-INIZCTEOSA-N 406.486 3.523 70 50 HHIA O=C(NCCc1c[nH]c2ccccc12)c1cc(=O)c(OCc2ccccc2F)co1 218335315 XNSKFWFNPKDUQG-UHFFFAOYSA-N 406.413 3.812 70 50 HHIA Cc1cc(CC(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)no1 217193496 QSIVMVUVDZNVTJ-UHFFFAOYSA-N 420.874 3.610 70 50 HHIA COc1ccc([C@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)cc1 218115455 BPBZEUUOJWMZNO-HXUWFJFHSA-N 405.450 3.555 70 50 HHIA biogenic CC(C)NC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 217823406 XIMOTPPFRCZDCO-QFIPXVFZSA-N 405.498 3.886 70 50 HHIA biogenic CC(C)CN1C[C@H](C(=O)N2CCC[C@H]2c2nc3ccccc3n2CC(C)C)CC1=O 218467647 VPWZFPQUNDMWRF-NQIIRXRSSA-N 410.562 3.860 70 50 HHIA COCCn1c([C@H](C)NC(=O)CCn2ccc3cc(OC)ccc32)nc2ccccc21 218329496 HKJFPWQOSFXTLI-KRWDZBQOSA-N 420.513 3.914 70 50 HHIA COC(=O)C[C@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1c(F)cccc1Cl 218287278 YOWIRRRLNLFQOG-AWEZNQCLSA-N 423.868 3.819 70 50 HHIA CSCC[C@H](NC(=O)CC1(n2cccc2)CCOCC1)c1nc2ccccc2[nH]1 218233864 FTOOJRDDZDPRAO-IBGZPJMESA-N 412.559 3.871 70 50 HHIA COCCn1c([C@H](C)NC(=O)Cn2ccc3cc(OC)ccc32)nc2ccccc21 218269907 QOPOWSGARHOVCP-INIZCTEOSA-N 406.486 3.523 70 50 HHIA COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4ccc5c(c43)OC(C)(C)CC5=O)cc2c1 217632852 KSIIEYSAGXUPMQ-HNNXBMFYSA-N 419.433 3.722 70 50 HHIA biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccccn1 217643767 DBTLQHFLZMJDEZ-JOCHJYFZSA-N 412.449 3.615 70 50 HHIA biogenic O=C1C[C@@H](c2ccncc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217792565 MOZOYUICOMWHHK-HNNXBMFYSA-N 401.374 3.707 70 50 HHIA biogenic CC(C)(C(=O)Nc1ccc(OS(=O)(=O)F)cc1)c1cccc(C(F)(F)F)n1 1875388391 ZGGOMNDZVIFVQR-UHFFFAOYSA-N 406.357 3.610 70 50 HHIA CC(C)Cn1c(CCCNC(=O)C[C@@H]2NC(=O)c3ccccc32)nc2ccccc21 218202506 FFIBVSJYHNOPKZ-FQEVSTJZSA-N 404.514 3.616 70 50 HHIA Cc1cc(C)nc(N2CCC[C@@H](C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)C2)n1 218370544 AJNRRDLQPSGJPM-XLIONFOSSA-N 406.534 3.700 70 50 HHIA CC(C)(C)OC(=O)NCc1ccc(NC(=O)OC(C)(C)C)c(OS(=O)(=O)F)c1 1875390097 XJDZVKBZBMYYND-UHFFFAOYSA-N 420.459 3.651 70 50 HHIA CC(C)[C@H](NC(=O)Cn1cnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C 218325429 NDKQAFOMQHOJHA-QFIPXVFZSA-N 417.513 3.841 70 50 HHIA COc1cccc([C@H](c2sc3nc(C)nn3c2O)N2CCCCCC2)c1OC 218310938 VLWTYEWGVGMGKQ-MRXNPFEDSA-N 402.520 3.787 70 50 HHIA O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccc2[nH]ccc12 217887936 GMRDGPOWMOCXID-QHCPKHFHSA-N 422.444 3.921 70 50 HHIA biogenic COc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2CCCCCC2)c1OC 218310891 VLWTYEWGVGMGKQ-INIZCTEOSA-N 402.520 3.787 70 50 HHIA O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2cc[nH]c2c1 217915530 NNEYFXJAWBWBGN-QHCPKHFHSA-N 422.444 3.921 70 50 HHIA biogenic O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1ccccc1 217675375 JJKVJKDEMICPSB-HSZRJFAPSA-N 411.461 3.508 70 50 HHIA biogenic Cc1csc(-c2cccc(CNC(=O)[C@@H](C)n3cnc4ccccc4c3=O)c2)n1 218437690 MVIJXOTUGVQTJG-OAHLLOKOSA-N 404.495 3.706 70 50 HHIA Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccco2)o1 217877276 BMECWUFOBONSJT-QGZVFWFLSA-N 418.449 3.835 70 50 HHIA biogenic CSCC[C@H](NC(=O)c1c[nH]c(=O)c2ccccc12)c1nc2ccccc2n1C 218346532 CRXWKVDZFFDSTG-SFHVURJKSA-N 406.511 3.639 70 50 HHIA Cc1cc(C)nc(N2CCC[C@H](C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)C2)n1 218370465 AJNRRDLQPSGJPM-PXNSSMCTSA-N 406.534 3.700 70 50 HHIA COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc2nc(C)cc(O)c2c1 218043378 FOABRRUONJRHCD-GOSISDBHSA-N 408.410 3.506 70 50 HHIA biogenic COC(=O)[C@@H](NC(=O)C(C)(C)Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(C)C 218276913 UQMYCQOKWIYTOK-GJZGRUSLSA-N 402.318 3.819 70 50 HHIA CC(C)NC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 217823317 XIMOTPPFRCZDCO-JOCHJYFZSA-N 405.498 3.886 70 50 HHIA biogenic CN1CCN(CC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)[C@@H](c2ccccc2)C1 216736753 FJQZNGWOZHQGNM-NHCUHLMSSA-N 418.497 3.539 70 50 HHIA CCN(Cc1ccc(OS(=O)(=O)F)cc1)Cc1cc(Br)ccc1O 1875387805 YJOHBUBTFSPDDH-UHFFFAOYSA-N 418.284 3.770 70 50 HHIA COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(Cc2ccncc2)cc1 218197781 IROIWACDEXWBPR-FQEVSTJZSA-N 418.449 3.930 70 50 HHIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](C1=Cc3ccccc3OC1)CC(=O)O2 218086687 MCQNKCUGZITQNF-OAHLLOKOSA-N 418.401 3.878 70 50 HHIA biogenic COC(=O)C[C@H](c1ccc(OC(C)C)c(OC)c1)c1c(O)c2ccccc2oc1=O 217917897 RXLCCEAEIFRUMR-MRXNPFEDSA-N 412.438 3.989 70 50 HHIA biogenic COc1cc2c(c(OC)c1OC)[C@@H](c1cc3cc(C)cc(C)c3[nH]c1=O)CC(=O)O2 218097890 UDRPPRLXXJNICF-CQSZACIVSA-N 409.438 3.612 70 50 HHIA biogenic COCCn1cc(CC(=O)NCCn2ccc3cc(OC)ccc32)c2ccccc21 218044266 QWSRNVTYBKATGR-UHFFFAOYSA-N 405.498 3.610 70 50 HHIA biogenic O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc2cc[nH]c2c1 217915463 NNEYFXJAWBWBGN-HSZRJFAPSA-N 422.444 3.921 70 50 HHIA biogenic CC(C)C[C@H](NC(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O)c1nnc2ccccn12 218281336 IQWNAPCLHOSCPF-FPOVZHCZSA-N 419.529 3.613 70 50 HHIA Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)Nc1ccc2[nH]c(C(C)C)nc2c1 218499336 LXQKRPVKZNAMCE-KRWDZBQOSA-N 408.502 3.896 70 50 HHIA CCc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccc(Cl)cc4)N4CCC[C@@H]4[C@@H]3C2=O)cc1 217583362 YFMMOCVQZBMPGN-ANULTFPQSA-N 422.912 3.738 70 50 HHIA CC(C)[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nc2ccccc2n1C(C)C 218149923 MGUDCHHEBWKUEP-QFIPXVFZSA-N 417.513 3.910 70 50 HHIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cc(F)c(F)c(F)c1)CC(=O)O2 218066464 ORPMXJQZAUSTTR-SNVBAGLBSA-N 418.323 3.868 70 50 HHIA biogenic Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccco2)o1 217877354 BMECWUFOBONSJT-KRWDZBQOSA-N 418.449 3.835 70 50 HHIA biogenic COC(=O)C[C@H](c1ccc(C)o1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 218372943 HDZDYHZGSGAOFQ-QGZVFWFLSA-N 424.497 3.994 70 50 HHIA COc1ccc(-c2n[nH]c(C)c2CC(=O)NCCn2ccc3cc(OC)ccc32)cc1 218398058 QGAZCIQWJAFWJY-UHFFFAOYSA-N 418.497 3.716 70 50 HHIA O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NC[C@@H]1CCCN2CCCC[C@H]12 217937488 WPEUNQPOHNFYQG-FUHWJXTLSA-N 402.926 3.703 70 50 HHIA biogenic COc1ccc(CNc2nc(C(=O)N3CCO[C@@H](c4ccccc4)C3)cs2)cc1 218190584 SHNOLQUHGVUDKY-HXUWFJFHSA-N 409.511 3.978 70 50 HHIA Cc1cc(C)nc(N2CCC[C@H](C(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)C2)n1 218241105 JDNZDALQCFDGCF-RXVVDRJESA-N 420.561 3.710 70 50 HHIA COC(=O)[C@H](C)NC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCCC2 217638556 QUFRWXACUFKDEY-JXFKEZNVSA-N 412.530 3.549 70 50 HHIA biogenic COC(=O)C[C@@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1ccnc2ccccc12 217683498 ROTOAZPLGYQGEV-LJQANCHMSA-N 422.481 3.575 70 50 HHIA biogenic COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)C(C)C)o1 217811009 DGKIBIJYNXKZMP-SFHVURJKSA-N 424.497 3.688 70 50 HHIA biogenic Cc1nc2sc([C@@H](c3ccc(Br)cc3F)N3CCCC3)c(O)n2n1 218571951 NJZHFHQWKULVEO-CYBMUJFWSA-N 411.300 3.892 70 50 HHIA COc1cccc2c(O)c(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cnc12 218570361 BJZIYDSTAWJJPR-UHFFFAOYSA-N 402.454 3.845 70 50 HHIA COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4ccc5c(c43)OC(C)(C)CC5=O)cc2c1 217632938 KSIIEYSAGXUPMQ-OAHLLOKOSA-N 419.433 3.722 70 50 HHIA biogenic COc1ccc2ncc(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(O)c2c1 218368255 PEVLPDBDAKWIPW-UHFFFAOYSA-N 412.873 3.726 70 50 HHIA O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCC1=CCCCC1 217722254 GQRLCOCYTUWDPR-HSZRJFAPSA-N 415.493 3.808 70 50 HHIA biogenic CC(C)[C@H](NC(=O)c1ccc(-c2nnn(C(C)C)n2)cc1)c1nc2ccccc2n1C 218312446 YMNQZUWBHRRMBM-FQEVSTJZSA-N 417.517 3.935 70 50 HHIA COC(=O)C[C@@H](c1ccc(C)o1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 218373014 HDZDYHZGSGAOFQ-KRWDZBQOSA-N 424.497 3.994 70 50 HHIA COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3cc4c(cc31)OCO4)c(=O)n2CC(C)C 217756995 JCNNEALDDGDRPK-MRXNPFEDSA-N 421.449 3.836 70 50 HHIA biogenic CC(C)[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)c1nc2ccccc2n1C 218120048 AMMPNECJVSNQEP-VFNWGFHPSA-N 408.477 3.579 70 50 HHIA Cc1nn(C)c(C)c1-c1cc(C(=O)N[C@@H](CC(C)C)c2nc3ccccc3[nH]2)[nH]n1 218244960 DQTLZCBHILTOLD-SFHVURJKSA-N 405.506 3.821 70 50 HHIA COc1ccc(Cn2cc(C(=O)Nc3n[nH]c(C(C)C)n3)c3ccccc3c2=O)cc1 218303595 ULNRKJUJZPQKQH-UHFFFAOYSA-N 417.469 3.552 70 50 HHIA COc1ccc([C@@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)cc1 218115356 BPBZEUUOJWMZNO-FQEVSTJZSA-N 405.450 3.555 70 50 HHIA biogenic CC(C)(C)OC(=O)NC1CCN(C(=O)c2cnc3ccc(Cl)cc3c2O)CC1 218375763 PWAKDXIOZONTHG-UHFFFAOYSA-N 405.882 3.723 70 50 HHIA Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1ccc(F)c(F)c1)CC(=O)O2 218512887 WBRNDYPCIIXTLY-KRWDZBQOSA-N 411.404 3.824 70 50 HHIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccc(F)c(F)c1)CC(=O)O2 217999983 ZWUAAXODDOLQEU-LLVKDONJSA-N 400.333 3.729 70 50 HHIA biogenic CC(C)[C@H](NC(=O)C1(n2cnnn2)CCCCC1)c1nc2ccccc2n1C(C)C 218210326 ZAAXSRQCFDDDPG-IBGZPJMESA-N 409.538 3.777 70 50 HHIA COCCn1c(CNC(=O)c2cn(C(C)C)c(=O)c3ccccc23)nc2ccccc21 218421197 MDEYDMFMCIBPGH-UHFFFAOYSA-N 418.497 3.509 70 50 HHIA Cc1nc2sc([C@H](c3ccc(Br)cc3F)N3CCCC3)c(O)n2n1 218571885 NJZHFHQWKULVEO-ZDUSSCGKSA-N 411.300 3.892 70 50 HHIA O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccnc1 217646052 UQAFMHIHHUWQKE-QFIPXVFZSA-N 412.449 3.615 70 50 HHIA biogenic O=S(=O)(F)Oc1ccc(CN2CCC[C@H]2c2ccc(Br)cn2)cc1 1875387656 RFWQKJPIEFXNOT-INIZCTEOSA-N 415.284 3.774 70 50 HHIA Cc1c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cnn1-c1cc(F)ccc1Cl 217775775 BSRKOWKXVWEBEG-HNAYVOBHSA-N 404.917 3.968 70 50 HHIA biogenic Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)Nc1ccc2[nH]c(C(C)C)nc2c1 218499419 LXQKRPVKZNAMCE-QGZVFWFLSA-N 408.502 3.896 70 50 HHIA COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)NCc1ccncc1)C(=O)OC2 217635864 KWZOBFULUDQBMM-PJQLUOCWSA-N 424.497 3.663 70 50 HHIA biogenic O=C(c1cnc2c(F)cccc2c1O)N1CCC(O)(c2ccc(Cl)cc2)CC1 218202693 XSZNXNHWOVXYSC-UHFFFAOYSA-N 400.837 3.857 70 50 HHIA Cc1c(C(=O)NCCCc2nc3ccccc3n2C(C)C)sc2nc[nH]c(=O)c12 218522355 JKQONXKLLXBRDT-UHFFFAOYSA-N 409.515 3.586 70 50 HHIA c1ccc2c(c1)[nH]c1nnc(SCCSc3nnc4[nH]c5ccccc5n34)n12 216961736 HILPUJGAZFYSKO-UHFFFAOYSA-N 406.500 3.619 70 50 HHIA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CCCc1nnc2ccccn12 218597914 FJPNRSUSDPLGMR-IBGZPJMESA-N 403.486 3.736 70 50 HHIA CC(C)C[C@H](NC(=O)CCCCCNC(=O)c1cnccn1)c1nc2ccccc2[nH]1 218436108 KFCQRBUMYSVSQX-IBGZPJMESA-N 422.533 3.547 70 50 HHIA CC(C)C[C@H](NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1nc2ccccc2n1C 218266056 ZPZUWPNHNBNXAM-FPOVZHCZSA-N 418.541 3.825 70 50 HHIA Cc1cc(C)nc(N2CCC(C(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)CC2)n1 218370196 DBBVWRWNNNTXGA-NRFANRHFSA-N 420.561 3.710 70 50 HHIA Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1n[nH]c(CCc2ccccc2)n1 218400540 DDHVGRXWKZBTIL-UHFFFAOYSA-N 400.486 3.704 70 50 HHIA COC(=O)C[C@@H](c1ccc2ncccc2c1)c1oc(CN2CCCCC2)cc(=O)c1O 217685845 MNFYXACWMJUTLD-IBGZPJMESA-N 422.481 3.575 70 50 HHIA biogenic CC(C)[C@H](NC(=O)CCCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C 218306945 SGIMSRLUHMGFGC-QFIPXVFZSA-N 417.513 3.577 70 50 HHIA COc1ccccc1Cn1cc(C(=O)Nc2n[nH]c(C(C)C)n2)c2ccccc2c1=O 218240416 RMKSRVKDWWIPQE-UHFFFAOYSA-N 417.469 3.552 70 50 HHIA COCCn1c([C@H](C)NC(=O)c2cc(-c3ccc(OC)cc3)n[nH]2)nc2ccccc21 218145709 KSVFUFLJHJUXGA-HNNXBMFYSA-N 419.485 3.572 70 50 HHIA COC(=O)[C@@H](NC(=O)C(C)(C)Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(C)C 218276965 UQMYCQOKWIYTOK-CABCVRRESA-N 402.318 3.819 70 50 HHIA CC(C)[C@H](NC(=O)c1ccccc1-n1cnnn1)c1nc2ccccc2n1C(C)C 218597617 OEQCROFRXIZUBQ-FQEVSTJZSA-N 403.490 3.720 70 50 HHIA CN(C)c1cccc([C@H]2CCCN2C(=O)Nc2ccc(OS(=O)(=O)F)cc2)c1 1875382062 PKBXFGDUANXJMC-GOSISDBHSA-N 407.467 3.715 70 50 HHIA COc1ccc(-c2[nH]ncc2C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1 218510839 FCDVKKABSUVPHT-UHFFFAOYSA-N 401.470 3.981 70 50 HHIA COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(Cl)coc4c32)cc(OC)c1OC 217592190 HSWAIDIGGDFGNM-LBPRGKRZSA-N 416.813 3.913 70 50 HHIA biogenic CC(C)CN1C[C@@H](C(=O)N2CCC[C@H]2c2nc3ccccc3n2CC(C)C)CC1=O 218467730 VPWZFPQUNDMWRF-RXVVDRJESA-N 410.562 3.860 70 50 HHIA Cc1cc(C)n(CC(=O)Nc2ccc(SC[C@@H]3CCCN4CCCC[C@H]34)nc2)n1 218103550 OCTGRGFOWLDPNW-AZUAARDMSA-N 413.591 3.890 70 50 HHIA biogenic COC(=O)C[C@H](c1ccccc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O 217687119 VTAJLIJKSWAMJV-HXUWFJFHSA-N 407.466 3.506 70 50 HHIA biogenic COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)CCCc1nnc2ccccn12 218597982 FJPNRSUSDPLGMR-LJQANCHMSA-N 403.486 3.736 70 50 HHIA CSCC[C@H](NC(=O)Cc1csc(-n2cccc2)n1)c1nc2ccccc2[nH]1 218506618 QKCHBYHKLLRWEC-KRWDZBQOSA-N 411.556 3.963 70 50 HHIA O=C(COc1cccc(Oc2ccccn2)c1)Nc1cccc(S(=O)(=O)F)c1 2325883624 SGVDTVLYPHCJPZ-UHFFFAOYSA-N 402.403 3.550 70 50 HHIA COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(Cc2ccncc2)cc1 218197704 IROIWACDEXWBPR-HXUWFJFHSA-N 418.449 3.930 70 50 HHIA COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(=O)c(Cl)coc5c43)c(=O)[nH]c2c1 217825381 SQNLRFMYIFETQO-CYBMUJFWSA-N 423.808 3.738 70 50 HHIA biogenic COC(=O)C[C@@H](c1ccc(OC(C)C)c(OC)c1)c1c(O)c2ccccc2oc1=O 217917996 RXLCCEAEIFRUMR-INIZCTEOSA-N 412.438 3.989 70 50 HHIA biogenic CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccc(F)c(F)c1)CC(=O)O2 217999909 ZWUAAXODDOLQEU-NSHDSACASA-N 400.333 3.729 70 50 HHIA biogenic O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccccc1O 217631195 MRDJFFKNMHJPAD-QFIPXVFZSA-N 413.433 3.536 70 50 HHIA biogenic O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCC1=CCCCC1 217722354 GQRLCOCYTUWDPR-QHCPKHFHSA-N 415.493 3.808 70 50 HHIA biogenic O=C(NCc1ccc(F)cc1Br)Nc1ccc(OS(=O)(=O)F)cc1 1875387485 JZXLGGMCGDTKDB-UHFFFAOYSA-N 421.219 3.503 70 50 HHIA COc1ccc(CNc2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cs2)cc1 218300675 QEXGUGRPQBNNAG-UHFFFAOYSA-N 422.554 3.722 70 50 HHIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccc(O)c(Cl)c1)CC(=O)O2 218127188 FTYASYULJIYTGA-NSHDSACASA-N 414.797 3.810 70 50 HHIA biogenic COC(=O)C[C@@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1c(F)cccc1Cl 218287337 YOWIRRRLNLFQOG-CQSZACIVSA-N 423.868 3.819 70 50 HHIA CC(C)CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 217812704 YGQZLVXPRKXDGS-QFIPXVFZSA-N 405.498 3.744 70 50 HHIA biogenic COc1ccc(-n2ncc(C(=O)Nc3ccc(NC(C)=O)cc3)c2-n2cccc2)cc1 218381451 ZFDANBZATAVXKF-UHFFFAOYSA-N 415.453 3.882 70 50 HHIA CC(C)CCn1cnc2ccc(NC(=O)c3cc(=O)[nH]c4ccccc34)cc2c1=O 218537929 UTMQLQFLDZZNBH-UHFFFAOYSA-N 402.454 3.536 70 50 HHIA CC(C)n1ccc2c(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cccc21 218108847 MKEIUTURJGHPGX-QRFRQXIXSA-N 400.548 3.887 70 50 HHIA biogenic O=S(=O)(F)c1ccc(-c2cc(Cl)c3cc(S(=O)(=O)F)ccc3n2)cc1 101015813 WQNRQOZBUZSRKB-UHFFFAOYSA-N 403.815 3.872 70 50 HHIA COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1ccncc1)C(=O)OC2 217713138 VJLUCGNRZQEEEP-LHHJGKSTSA-N 410.470 3.985 70 50 HHIA biogenic CC(C)[C@H](NC(=O)Cn1ncc2ccccc2c1=O)c1nc2ccccc2n1C(C)C 218402218 DLUHWLTZGMSAEP-QFIPXVFZSA-N 417.513 3.841 70 50 HHIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccc(O)c(Cl)c1)CC(=O)O2 218127266 FTYASYULJIYTGA-LLVKDONJSA-N 414.797 3.810 70 50 HHIA biogenic COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1cn(C)c(=O)c2ccccc12 217989439 NFERPGGBBAZEFF-NRFANRHFSA-N 401.466 3.836 70 50 HHIA biogenic COC(=O)C[C@@H](c1ccco1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 218332112 HUOBCSJBEJDDJB-INIZCTEOSA-N 410.470 3.685 70 50 HHIA CC(C)Cn1nc(CC(=O)N2CCCC[C@H]2c2cccnc2)c2ccccc2c1=O 217939961 IZJYEECTGCATIQ-QFIPXVFZSA-N 404.514 3.744 70 50 HHIA biogenic COC(=O)C[C@@H](c1ccccc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O 217687210 VTAJLIJKSWAMJV-FQEVSTJZSA-N 407.466 3.506 70 50 HHIA biogenic COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3cc4c(cc31)OCO4)c(=O)n2CC(C)C 217757081 JCNNEALDDGDRPK-INIZCTEOSA-N 421.449 3.836 70 50 HHIA biogenic CC(C)(C)OC(=O)NC1CCN(C(=O)c2cnc3c(Cl)cccc3c2O)CC1 218288476 MTCGNABGQNGTIQ-UHFFFAOYSA-N 405.882 3.723 70 50 HHIA COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N[C@H](CO)C(C)C 217631011 QAZIGWFTNIUWES-HXUWFJFHSA-N 409.482 3.534 70 50 HHIA biogenic CSCC[C@H](NC(=O)c1cc(-c2ccncc2)n[nH]1)c1nc2ccccc2n1C 218180373 RMVGOYPCBVVSRN-INIZCTEOSA-N 406.515 3.583 70 50 HHIA CC[C@H](C)[C@H](NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1)c1nc2ccccc2[nH]1 218396334 AGYDWFINBUOKQY-YUNKPMOVSA-N 405.506 3.821 70 50 HHIA Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc4c(c3)nc(C(C)C)n4C)CC2)n1 218272350 UPHFPUSZKIVQBW-UHFFFAOYSA-N 406.534 3.959 70 50 HHIA CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCc2c([nH]c3ccccc23)C1 217670876 UNPXWFABCBMFOZ-LJQANCHMSA-N 409.559 3.693 70 50 HHIA biogenic COCc1nnc(NC(=O)c2cc(-c3cccs3)nc3c2cnn3C(C)C)s1 218165341 JQWPTAXMPDJRIU-UHFFFAOYSA-N 414.516 3.991 70 50 HHIA CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1-n1cnnn1)c1nc2ccccc2[nH]1 218536977 CHDUHEUDLGIMQT-KRWDZBQOSA-N 409.881 3.709 70 50 HHIA CN(C)c1cccc([C@@H]2CCCN2C(=O)Nc2ccc(OS(=O)(=O)F)cc2)c1 1875382063 PKBXFGDUANXJMC-SFHVURJKSA-N 407.467 3.715 70 50 HHIA C#Cc1cc(OS(=O)(=O)F)cc(C(=O)N2CCc3c(cccc3C(C)C)C2)c1 1875387883 CBVZAJDVIPIQLW-UHFFFAOYSA-N 401.459 3.583 70 50 HHIA COCCn1cc(CC(=O)NCCn2ccc3c(OC)cccc32)c2ccccc21 218013888 IOYYQXDJTDQZJF-UHFFFAOYSA-N 405.498 3.610 70 50 HHIA biogenic O=S(=O)(F)Oc1ccc(CN2CCc3cc(Br)ccc3C2)cc1 1875387561 NMAKIARDMIJLJL-UHFFFAOYSA-N 400.269 3.601 70 50 HHIA O=S(=O)(F)Oc1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)cc1 1875387835 ZRZGXKRNMYRPDD-UHFFFAOYSA-N 408.426 3.940 70 50 HHIA O=C(CC1(n2cccc2)CCOCC1)Nc1ccc2[nH]c(-c3cccnc3)nc2c1 218171737 DLARGFZIOAVZII-UHFFFAOYSA-N 401.470 3.961 70 50 HHIA CSCC[C@H](NC(=O)c1ccc2c(c1)OCCCO2)c1nc2ccccc2n1C 218255806 DKWUASDNCAKNOU-KRWDZBQOSA-N 411.527 3.959 70 50 HHIA CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)c1nc2ccccc2n1C 218119963 AMMPNECJVSNQEP-BTYIYWSLSA-N 408.477 3.579 70 50 HHIA COc1ccc2c(c1)c(-c1csc(NC(=O)[C@H]3CC(=O)OC3(C)C)n1)c(C)n2C 218600798 LXIKXWBQWWVJMG-CQSZACIVSA-N 413.499 3.899 70 50 HHIA O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccccn1 217643859 DBTLQHFLZMJDEZ-QFIPXVFZSA-N 412.449 3.615 70 50 HHIA biogenic CC(C)[C@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2n1C(C)C 218332334 JHNYAEYOTIIFCK-FQEVSTJZSA-N 417.513 3.991 70 50 HHIA O=S(=O)(F)Oc1ccc(CN2CCC[C@@H]2c2ccc(Br)cn2)cc1 1875387657 RFWQKJPIEFXNOT-MRXNPFEDSA-N 415.284 3.774 70 50 HHIA CC(=O)Nc1cccc2c1ccn2CC(=O)N[C@@H](CC(C)C)c1nnc2ccccn12 218151621 FUPLMRRFZXLGCS-IBGZPJMESA-N 418.501 3.546 70 50 HHIA Cc1ccc(S(=O)(=O)n2cc(S(=O)(=O)Cl)c3cc(Cl)ccc32)cc1 100130270 PQEGSZQQVDHDEN-UHFFFAOYSA-N 404.296 3.768 70 50 HHIA in-vitro O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1cccnc1 217645961 UQAFMHIHHUWQKE-JOCHJYFZSA-N 412.449 3.615 70 50 HHIA biogenic CC(C)C[C@H](NC(=O)CCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C 218394277 SOXSWHXXASGVMP-FQEVSTJZSA-N 417.513 3.577 70 50 HHIA O=C(NCc1ccncc1)Nc1cccc(NC(=O)[C@@H]2CCOc3ccccc32)c1 216891832 UOUSAGRRAYAMSG-HXUWFJFHSA-N 402.454 3.908 70 50 HHIA O=C1C[C@@H](c2cccnc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217775252 GKWWLJDLKXSZOK-HNNXBMFYSA-N 401.374 3.707 70 50 HHIA biogenic O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1cccc2[nH]ccc12 217887867 GMRDGPOWMOCXID-HSZRJFAPSA-N 422.444 3.921 70 50 HHIA biogenic COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(NC(=O)C2CCC2)c1 218333019 SJQHXMBORJQZRX-GOSISDBHSA-N 424.453 3.683 70 50 HHIA Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)NC[C@@H]1CCCN2CCCC[C@H]12 217916388 LRAADKDNNOIIOU-LADGPHEKSA-N 408.590 3.862 70 50 HHIA biogenic COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1cn(C)c(=O)c2ccccc12 217989519 NFERPGGBBAZEFF-OAQYLSRUSA-N 401.466 3.836 70 50 HHIA biogenic CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCCC[C@H]3c3cccnc3)cc2O1 217968621 MBTXETVEZZXIBJ-KRWDZBQOSA-N 410.470 3.664 70 50 HHIA biogenic COc1cccc2c1ccn2CCNC(=O)Cc1c(C)nn(-c2ccccc2)c1C 218257206 GCCTZZNGBACVDY-UHFFFAOYSA-N 402.498 3.811 70 50 HHIA COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)N1CCSCC1)C(=O)OC2 217724253 MOGOLXQQKZKAGN-LHHJGKSTSA-N 419.543 3.527 70 50 HHIA biogenic CSCC[C@H](NC(=O)c1cc(-c2ccccn2)n[nH]1)c1nc2ccccc2n1C 218380743 MQBFTPBLJXLWFC-INIZCTEOSA-N 406.515 3.583 70 50 HHIA CC(C)[C@H](NC(=O)Cn1cnc2sccc2c1=O)c1nc2ccccc2n1C(C)C 218567176 OPEIEXUFWJVGTJ-IBGZPJMESA-N 423.542 3.902 70 50 HHIA CCCc1nc(C)sc1C(=O)NC1CCN(Cc2ccc(OC)c(OC)c2)CC1 218410423 CGZFJUAHVGENTQ-UHFFFAOYSA-N 417.575 3.816 70 50 HHIA O=C(Nc1ccc(OS(=O)(=O)F)cc1)[C@@H]1CCCN1Cc1ccc(Cl)cc1 1875387864 BDQUSKJYMHPSKP-KRWDZBQOSA-N 412.870 3.536 70 50 HHIA CC(C)Cn1c(CCCNC(=O)C[C@H]2NC(=O)c3ccccc32)nc2ccccc21 218202587 FFIBVSJYHNOPKZ-HXUWFJFHSA-N 404.514 3.616 70 50 HHIA O=C(CC1(n2cccc2)CCOCC1)N1CCC(O)(c2ccc(Cl)cc2)CC1 218177856 MTIHVMSLZUUDJC-UHFFFAOYSA-N 402.922 3.548 70 50 HHIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccc3ncccc3c1)CC(=O)O2 218111321 ZEQNUTKYJXKYOG-OAHLLOKOSA-N 415.401 3.999 70 50 HHIA biogenic Cc1nn(C)c(C)c1-c1cc(C(=O)N[C@@H](CC(C)C)c2nc3ccccc3n2C)[nH]n1 218418062 RYAVXEHGOGCTST-SFHVURJKSA-N 419.533 3.831 70 50 HHIA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(Cl)coc4c32)c(OC)c1OC 217859647 PRCDEAUGXXUEMS-LBPRGKRZSA-N 416.813 3.913 70 50 HHIA biogenic COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(C)(C)CC4=O)cc2c1OCCO2 217839406 DJJGOKGNVJQBPR-AWEZNQCLSA-N 410.422 3.651 70 50 HHIA biogenic O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1nccs1 217907833 PIKJSMUYOASRNW-IBGZPJMESA-N 418.478 3.677 70 50 HHIA biogenic CN(C)CCCn1cnc2cc(NC(=O)c3cccc(Nc4ncccn4)c3)ccc21 218358451 DQMAAAWFTDWSPY-UHFFFAOYSA-N 415.501 3.774 70 50 HHIA Cc1cc2c(c(=O)o1)[C@@H](c1ccccc1OCCc1ccc3c(c1)CCO3)CC(=O)O2 218089525 CFPBIIQDKOTUJF-LJQANCHMSA-N 418.445 3.946 70 50 HHIA biogenic COc1ccc(CNc2nc(C(=O)N3CCO[C@H](c4ccccc4)C3)cs2)cc1 218190503 SHNOLQUHGVUDKY-FQEVSTJZSA-N 409.511 3.978 70 50 HHIA O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681806 HSDJWNJDPDJOEV-UHFFFAOYSA-N 402.103 3.982 70 50 HHIA in-vitro O=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1)N1CCC(S(=O)(=O)F)CC1 2325887658 KPNBWRMBQPTSDC-UHFFFAOYSA-N 424.475 3.650 70 50 HHIA CC(C)[C@H](NC(=O)c1cc(F)ccc1-n1cnnn1)c1nc2ccccc2n1C(C)C 218387638 LNLPFUOCOYKBID-FQEVSTJZSA-N 421.480 3.859 70 50 HHIA COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc2nc(C)cc(O)c2c1 218043459 FOABRRUONJRHCD-SFHVURJKSA-N 408.410 3.506 70 50 HHIA biogenic CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccc3ncccc3c1)CC(=O)O2 218111244 ZEQNUTKYJXKYOG-HNNXBMFYSA-N 415.401 3.999 70 50 HHIA biogenic O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCCC[C@H]1c1cccnc1 218099055 UZARMPYQXQVADB-NRFANRHFSA-N 404.466 3.809 70 50 HHIA biogenic O=C(Nc1ccc(OS(=O)(=O)F)cc1)c1cccc(Br)c1Cl 1875387916 FECDEQXRVQXGET-UHFFFAOYSA-N 408.632 3.948 70 50 HHIA O=C1C[C@H](c2ccncc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1 217792656 MOZOYUICOMWHHK-OAHLLOKOSA-N 401.374 3.707 70 50 HHIA biogenic